# Supplementary Material (ESI) for Physical Chemistry Chemical Physics # This journal is (c) The Owner Societies 2010 # Full list of dipolar couplings for a single primitive unit cell of # \beta-L-aspartyl-L-alanine under periodic boundary conditions (using # the minimum image convention). # For each pair, the internuclear distance r and # D = - \mu_0 \hbar \gamma^2 / (4 \pi \r_{ij}^3) are given, # along with a triplet of Euler angles that describes the # orientation of the internuclear vector in an arbitrary frame # of reference. # Atoms are numbered according to the cif file of CSD entry code FUMTEM. i j r (A) D (kHz) Orientation (degree) 2 1 5.479 -0.730 0.00 136.41 274.93 3 1 4.226 -1.591 0.00 134.31 287.24 3 2 1.458 -38.782 0.00 45.81 56.84 4 1 4.323 -1.486 0.00 132.03 260.89 4 2 1.483 -36.855 0.00 43.61 144.58 4 3 1.434 -40.711 0.00 87.70 191.36 5 1 3.847 -2.109 0.00 77.34 102.83 5 2 5.332 -0.792 0.00 25.53 239.75 5 3 5.058 -0.928 0.00 41.37 238.84 5 4 4.553 -1.273 0.00 34.80 262.82 6 1 5.242 -0.834 0.00 117.44 71.17 6 2 2.311 -9.735 0.00 47.78 313.47 6 3 2.266 -10.318 0.00 76.30 285.96 6 4 2.764 -5.690 0.00 80.01 317.62 6 5 4.078 -1.772 0.00 143.06 17.66 7 1 4.310 -1.500 0.00 98.70 262.55 7 2 3.461 -2.897 0.00 16.63 207.73 7 3 3.029 -4.322 0.00 40.59 222.68 7 4 2.479 -7.889 0.00 25.19 267.63 7 5 2.154 -12.025 0.00 133.97 79.55 7 6 2.818 -5.369 0.00 51.25 159.19 8 1 3.711 -2.351 0.00 99.82 283.41 8 2 3.383 -3.103 0.00 9.58 21.58 8 3 2.414 -8.535 0.00 16.11 265.85 8 4 2.666 -6.341 0.00 31.94 344.13 8 5 3.132 -3.909 0.00 118.12 52.52 8 6 2.389 -8.813 0.00 41.72 114.29 8 7 1.552 -32.162 0.00 89.29 25.51 9 1 3.249 -3.504 0.00 52.99 60.09 9 2 6.897 -0.366 0.00 30.81 285.92 9 3 6.518 -0.434 0.00 41.16 275.31 9 4 6.533 -0.431 0.00 42.07 294.31 9 5 2.784 -5.565 0.00 66.46 326.43 9 6 4.877 -1.035 0.00 26.35 264.48 9 7 4.338 -1.471 0.00 53.06 302.16 9 8 4.459 -1.355 0.00 54.52 277.05 10 1 4.437 -1.375 0.00 27.13 90.69 10 2 8.714 -0.182 0.00 24.69 264.50 10 3 8.289 -0.211 0.00 33.63 258.43 10 4 8.052 -0.230 0.00 31.80 276.56 10 5 3.603 -2.569 0.00 30.46 296.30 10 6 6.964 -0.356 0.00 23.96 237.34 10 7 5.607 -0.681 0.00 34.86 279.48 10 8 6.035 -0.547 0.00 40.60 257.17 10 9 2.401 -8.684 0.00 33.85 189.72 11 1 4.533 -1.289 0.00 43.69 111.80 11 2 7.888 -0.245 0.00 23.27 241.49 11 3 7.491 -0.286 0.00 33.72 240.32 11 4 7.044 -0.344 0.00 28.81 258.89 11 5 2.570 -7.081 0.00 18.65 246.36 11 6 6.278 -0.486 0.00 24.91 325.54 11 7 4.583 -1.248 0.00 30.96 254.99 11 8 5.292 -0.810 0.00 42.36 235.68 11 9 2.809 -5.421 0.00 61.90 15.42 11 10 1.590 -29.871 0.00 114.96 142.16 12 1 5.095 -0.908 0.00 44.06 86.71 12 2 7.916 -0.242 0.00 15.47 266.71 12 3 7.288 -0.310 0.00 24.84 256.92 12 4 7.126 -0.332 0.00 23.07 284.78 12 5 3.005 -4.426 0.00 20.33 353.27 12 6 6.274 -0.486 0.00 14.40 213.69 12 7 4.678 -1.173 0.00 22.78 294.66 12 8 4.921 -1.008 0.00 29.23 254.44 12 9 2.400 -8.687 0.00 44.70 130.22 12 10 1.559 -31.724 0.00 100.63 81.45 12 11 1.553 -32.083 0.00 75.71 24.77 13 1 5.658 -0.663 0.00 25.68 171.17 13 2 10.186 -0.114 0.00 27.11 63.13 13 3 8.821 -0.175 0.00 24.11 64.95 13 4 8.953 -0.167 0.00 26.76 118.35 13 5 5.605 -0.682 0.00 40.60 244.18 13 6 8.575 -0.190 0.00 28.80 282.88 13 7 7.599 -0.274 0.00 40.81 112.12 13 8 7.128 -0.332 0.00 36.47 68.18 13 9 3.829 -2.139 0.00 34.82 301.09 13 10 3.128 -3.924 0.00 68.43 214.47 13 11 3.363 -3.158 0.00 57.21 243.54 13 12 4.121 -1.716 0.00 69.58 305.07 14 1 10.186 -0.114 0.00 27.11 116.87 14 2 6.765 -0.388 0.00 155.06 211.86 14 3 7.760 -0.257 0.00 157.13 307.86 14 4 7.673 -0.266 0.00 159.94 232.86 14 5 8.334 -0.207 0.00 9.34 159.22 14 6 7.792 -0.254 0.00 170.60 348.05 14 7 9.633 -0.134 0.00 168.83 214.05 14 8 9.809 -0.127 0.00 164.89 317.96 14 9 7.501 -0.285 0.00 18.54 52.46 14 10 5.914 -0.581 0.00 30.07 134.41 14 11 5.993 -0.558 0.00 14.96 127.19 14 12 5.906 -0.583 0.00 23.75 165.34 14 13 5.479 -0.730 0.00 43.59 85.07 15 1 8.821 -0.175 0.00 24.11 115.05 15 2 7.760 -0.257 0.00 157.13 232.14 15 3 9.119 -0.158 0.00 153.58 233.35 15 4 8.804 -0.176 0.00 159.09 251.11 15 5 7.252 -0.315 0.00 6.31 209.70 15 6 8.963 -0.167 0.00 166.16 327.93 15 7 8.965 -0.167 0.00 13.89 243.10 15 8 9.367 -0.146 0.00 22.02 227.46 15 9 6.504 -0.437 0.00 20.39 26.65 15 10 4.542 -1.282 0.00 25.41 140.41 15 11 4.800 -1.086 0.00 6.10 135.46 15 12 4.726 -1.138 0.00 21.75 188.96 15 13 4.226 -1.591 0.00 45.69 72.76 15 14 1.458 -38.782 0.00 134.19 303.16 16 1 8.953 -0.167 0.00 26.76 61.65 16 2 7.673 -0.266 0.00 159.94 307.14 16 3 8.804 -0.176 0.00 159.09 288.89 16 4 9.038 -0.163 0.00 156.38 228.01 16 5 7.453 -0.290 0.00 16.37 183.08 16 6 8.812 -0.176 0.00 173.81 295.69 16 7 9.115 -0.159 0.00 18.47 214.54 16 8 8.993 -0.165 0.00 16.40 294.82 16 9 6.208 -0.502 0.00 13.40 64.47 16 10 4.737 -1.130 0.00 31.36 38.19 16 11 5.077 -0.918 0.00 21.74 160.11 16 12 4.658 -1.189 0.00 21.54 0.32 16 13 4.323 -1.486 0.00 47.97 99.11 16 14 1.483 -36.855 0.00 136.39 215.42 16 15 1.434 -40.711 0.00 92.30 168.64 17 1 5.605 -0.682 0.00 40.60 295.82 17 2 8.334 -0.207 0.00 9.34 20.78 17 3 7.252 -0.315 0.00 6.31 330.30 17 4 7.453 -0.290 0.00 16.37 356.92 17 5 4.857 -1.048 0.00 45.37 134.50 17 6 6.890 -0.367 0.00 14.49 87.10 17 7 5.436 -0.748 0.00 25.48 23.72 17 8 4.952 -0.989 0.00 9.18 20.21 17 9 4.517 -1.303 0.00 59.39 85.64 17 10 4.419 -1.392 0.00 86.02 68.53 17 11 3.961 -1.933 0.00 75.71 123.04 17 12 2.995 -4.473 0.00 78.55 61.83 17 13 3.847 -2.109 0.00 102.66 257.17 17 14 5.332 -0.792 0.00 154.47 120.25 17 15 5.058 -0.928 0.00 138.63 121.16 17 16 4.553 -1.273 0.00 145.20 97.18 18 1 8.575 -0.190 0.00 28.80 257.12 18 2 7.792 -0.254 0.00 170.60 191.95 18 3 8.963 -0.167 0.00 166.16 212.07 18 4 8.812 -0.176 0.00 173.81 244.31 18 5 6.890 -0.367 0.00 14.49 92.90 18 6 9.602 -0.136 0.00 164.21 158.00 18 7 8.177 -0.220 0.00 2.93 151.78 18 8 8.350 -0.206 0.00 12.66 194.90 18 9 6.755 -0.390 0.00 34.61 125.25 18 10 4.980 -0.973 0.00 44.28 104.94 18 11 4.912 -1.013 0.00 30.41 84.41 18 12 4.417 -1.394 0.00 29.27 121.36 18 13 5.242 -0.834 0.00 62.56 288.83 18 14 2.311 -9.735 0.00 132.22 46.53 18 15 2.266 -10.318 0.00 103.70 74.04 18 16 2.764 -5.690 0.00 99.99 42.38 18 17 4.078 -1.772 0.00 36.94 342.34 19 1 7.599 -0.274 0.00 40.81 67.88 19 2 9.633 -0.134 0.00 168.83 325.95 19 3 8.965 -0.167 0.00 13.89 296.90 19 4 9.115 -0.159 0.00 18.47 325.46 19 5 5.436 -0.748 0.00 25.48 156.28 19 6 8.177 -0.220 0.00 2.93 28.22 19 7 6.871 -0.370 0.00 21.26 193.54 19 8 6.585 -0.421 0.00 14.20 309.25 19 9 4.503 -1.316 0.00 32.54 76.23 19 10 3.672 -2.426 0.00 60.61 53.69 19 11 3.502 -2.796 0.00 45.09 136.93 19 12 2.877 -5.047 0.00 43.41 32.53 19 13 4.310 -1.500 0.00 81.30 97.45 19 14 3.461 -2.897 0.00 163.37 152.27 19 15 3.029 -4.322 0.00 139.41 137.32 19 16 2.479 -7.889 0.00 154.81 92.37 19 17 2.154 -12.025 0.00 46.03 280.45 19 18 2.818 -5.369 0.00 128.75 200.81 20 1 7.128 -0.332 0.00 36.47 111.82 20 2 9.809 -0.127 0.00 164.89 222.04 20 3 9.367 -0.146 0.00 22.02 312.54 20 4 8.993 -0.165 0.00 16.40 245.18 20 5 4.952 -0.989 0.00 9.18 159.79 20 6 8.350 -0.206 0.00 12.66 345.10 20 7 6.585 -0.421 0.00 14.20 230.75 20 8 7.075 -0.339 0.00 25.90 218.39 20 9 4.583 -1.248 0.00 34.51 40.43 20 10 3.038 -4.283 0.00 54.07 129.07 20 11 2.691 -6.163 0.00 24.25 111.88 20 12 2.758 -5.728 0.00 41.34 167.47 20 13 3.711 -2.351 0.00 80.18 76.59 20 14 3.383 -3.103 0.00 170.42 338.42 20 15 2.414 -8.535 0.00 163.89 94.15 20 16 2.666 -6.341 0.00 148.06 15.87 20 17 3.132 -3.909 0.00 61.88 307.48 20 18 2.389 -8.813 0.00 138.28 245.71 20 19 1.552 -32.162 0.00 90.71 334.49 21 1 3.829 -2.139 0.00 34.82 238.91 21 2 7.501 -0.285 0.00 18.54 127.54 21 3 6.504 -0.437 0.00 20.39 153.35 21 4 6.208 -0.502 0.00 13.40 115.53 21 5 4.517 -1.303 0.00 59.39 94.36 21 6 6.755 -0.390 0.00 34.61 54.75 21 7 4.503 -1.316 0.00 32.54 103.77 21 8 4.583 -1.248 0.00 34.51 139.57 21 9 4.926 -1.005 0.00 76.04 239.55 21 10 4.128 -1.707 0.00 101.25 254.17 21 11 4.631 -1.209 0.00 91.66 89.58 21 12 4.247 -1.569 0.00 97.00 108.43 21 13 3.249 -3.504 0.00 127.01 299.91 21 14 6.897 -0.366 0.00 149.19 74.08 21 15 6.518 -0.434 0.00 138.84 84.69 21 16 6.533 -0.431 0.00 137.93 65.69 21 17 2.784 -5.565 0.00 113.54 33.57 21 18 4.877 -1.035 0.00 153.65 95.52 21 19 4.338 -1.471 0.00 126.94 57.84 21 20 4.459 -1.355 0.00 125.48 82.95 22 1 3.128 -3.924 0.00 68.43 325.53 22 2 5.914 -0.581 0.00 30.07 45.59 22 3 4.542 -1.282 0.00 25.41 39.59 22 4 4.737 -1.130 0.00 31.36 141.81 22 5 4.419 -1.392 0.00 86.02 111.47 22 6 4.980 -0.973 0.00 44.28 75.06 22 7 3.672 -2.426 0.00 60.61 126.31 22 8 3.038 -4.283 0.00 54.07 50.93 22 9 4.128 -1.707 0.00 101.25 285.83 22 10 5.212 -0.848 0.00 122.48 236.57 22 11 5.188 -0.860 0.00 114.21 254.25 22 12 5.382 -0.770 0.00 117.81 62.55 22 13 4.437 -1.375 0.00 152.87 269.31 22 14 8.714 -0.182 0.00 155.31 95.50 22 15 8.289 -0.211 0.00 146.37 101.57 22 16 8.052 -0.230 0.00 148.20 83.44 22 17 3.603 -2.569 0.00 149.54 63.70 22 18 6.964 -0.356 0.00 156.04 122.66 22 19 5.607 -0.681 0.00 145.14 80.52 22 20 6.035 -0.547 0.00 139.40 102.83 22 21 2.401 -8.684 0.00 146.15 170.28 23 1 3.363 -3.158 0.00 57.21 296.46 23 2 5.993 -0.558 0.00 14.96 52.81 23 3 4.800 -1.086 0.00 6.10 44.54 23 4 5.077 -0.918 0.00 21.74 19.89 23 5 3.961 -1.933 0.00 75.71 56.96 23 6 4.912 -1.013 0.00 30.41 95.59 23 7 3.502 -2.796 0.00 45.09 43.07 23 8 2.691 -6.163 0.00 24.25 68.12 23 9 4.631 -1.209 0.00 91.66 90.42 23 10 5.188 -0.860 0.00 114.21 285.75 23 11 4.874 -1.037 0.00 107.39 58.61 23 12 3.957 -1.938 0.00 117.71 72.45 23 13 4.533 -1.289 0.00 136.31 248.20 23 14 7.888 -0.245 0.00 156.73 118.51 23 15 7.491 -0.286 0.00 146.28 119.68 23 16 7.044 -0.344 0.00 151.19 101.11 23 17 2.570 -7.081 0.00 161.35 113.64 23 18 6.278 -0.486 0.00 155.09 34.46 23 19 4.583 -1.248 0.00 149.04 105.01 23 20 5.292 -0.810 0.00 137.64 124.32 23 21 2.809 -5.421 0.00 118.10 344.58 23 22 1.590 -29.871 0.00 65.04 217.84 24 1 4.121 -1.716 0.00 69.58 234.93 24 2 5.906 -0.583 0.00 23.75 14.66 24 3 4.726 -1.138 0.00 21.75 351.04 24 4 4.658 -1.189 0.00 21.54 179.68 24 5 2.995 -4.473 0.00 78.55 118.17 24 6 4.417 -1.394 0.00 29.27 58.64 24 7 2.877 -5.047 0.00 43.41 147.47 24 8 2.758 -5.728 0.00 41.34 12.53 24 9 4.247 -1.569 0.00 97.00 71.57 24 10 5.382 -0.770 0.00 117.81 117.45 24 11 3.957 -1.938 0.00 117.71 107.55 24 12 4.261 -1.553 0.00 121.46 131.80 24 13 5.095 -0.908 0.00 135.94 273.29 24 14 7.916 -0.242 0.00 164.53 93.29 24 15 7.288 -0.310 0.00 155.16 103.08 24 16 7.126 -0.332 0.00 156.93 75.22 24 17 3.005 -4.426 0.00 159.67 6.73 24 18 6.274 -0.486 0.00 165.60 146.31 24 19 4.678 -1.173 0.00 157.22 65.34 24 20 4.921 -1.008 0.00 150.77 105.56 24 21 2.400 -8.687 0.00 135.30 229.78 24 22 1.559 -31.724 0.00 79.37 278.55 24 23 1.553 -32.083 0.00 104.29 335.23 25 1 6.800 -0.382 0.00 131.28 112.99 25 2 2.557 -7.184 0.00 101.68 202.07 25 3 3.076 -4.127 0.00 119.91 317.08 25 4 2.664 -6.354 0.00 126.68 225.88 25 5 5.554 -0.701 0.00 163.65 138.07 25 6 2.488 -7.797 0.00 146.31 12.60 25 7 4.125 -1.712 0.00 158.36 198.38 25 8 4.491 -1.326 0.00 149.09 330.16 25 9 7.067 -0.340 0.00 155.71 57.65 25 10 9.068 -0.161 0.00 158.46 126.33 25 11 8.013 -0.234 0.00 165.69 114.88 25 12 8.519 -0.194 0.00 163.01 152.06 25 13 10.526 -0.103 0.00 24.41 84.37 25 14 5.646 -0.667 0.00 5.83 79.78 25 15 6.803 -0.381 0.00 12.86 108.08 25 16 6.854 -0.373 0.00 12.54 51.06 25 17 8.945 -0.168 0.00 167.74 311.56 25 18 7.281 -0.311 0.00 10.05 212.20 25 19 8.987 -0.165 0.00 6.29 6.04 25 20 8.995 -0.165 0.00 5.61 118.65 25 21 8.184 -0.219 0.00 158.78 252.97 25 22 6.428 -0.452 0.00 151.26 278.38 25 23 6.858 -0.372 0.00 156.88 306.17 25 24 6.125 -0.523 0.00 165.25 278.22 26 1 2.557 -7.184 0.00 101.68 157.93 26 2 6.235 -0.496 0.00 56.40 64.94 26 3 4.821 -1.072 0.00 59.67 66.97 26 4 5.083 -0.914 0.00 62.12 113.78 26 5 3.385 -3.097 0.00 113.71 241.32 26 6 4.079 -1.770 0.00 62.27 286.45 26 7 4.599 -1.235 0.00 88.33 247.38 26 8 4.801 -1.085 0.00 88.63 69.56 26 9 3.056 -4.208 0.00 144.01 313.26 26 10 5.138 -0.886 0.00 150.39 205.23 26 11 4.429 -1.383 0.00 148.98 239.51 26 12 5.440 -0.746 0.00 140.19 311.79 26 13 5.646 -0.667 0.00 174.17 79.78 26 14 10.107 -0.116 0.00 18.50 266.01 26 15 8.914 -0.170 0.00 164.01 251.12 26 16 8.922 -0.169 0.00 162.54 283.18 26 17 6.443 -0.449 0.00 137.81 77.52 26 18 9.284 -0.150 0.00 149.90 252.50 26 19 7.288 -0.310 0.00 149.33 280.13 26 20 6.969 -0.355 0.00 153.74 256.00 26 21 4.769 -1.108 0.00 140.16 112.96 26 22 3.081 -4.107 0.00 122.77 87.21 26 23 4.373 -1.436 0.00 122.33 69.99 26 24 4.546 -1.279 0.00 115.48 91.42 26 25 5.479 -0.730 0.00 43.59 265.07 27 1 3.076 -4.127 0.00 119.91 42.92 27 2 4.821 -1.072 0.00 59.67 293.03 27 3 5.026 -0.946 0.00 73.61 282.65 27 4 5.205 -0.852 0.00 74.84 241.67 27 5 3.646 -2.479 0.00 130.69 221.85 27 6 2.770 -5.649 0.00 71.44 279.88 27 7 4.195 -1.627 0.00 102.13 235.21 27 8 4.281 -1.531 0.00 102.15 285.31 27 9 3.577 -2.625 0.00 167.27 326.70 27 10 5.832 -0.606 0.00 160.07 354.02 27 11 5.228 -0.840 0.00 156.97 212.25 27 12 5.746 -0.633 0.00 154.71 315.45 27 13 6.803 -0.381 0.00 167.14 108.08 27 14 8.914 -0.170 0.00 15.99 251.12 27 15 9.790 -0.128 0.00 11.74 226.68 27 16 9.684 -0.132 0.00 169.70 271.28 27 17 7.226 -0.318 0.00 143.24 274.82 27 18 9.923 -0.123 0.00 155.76 241.06 27 19 7.799 -0.253 0.00 159.07 271.69 27 20 7.681 -0.265 0.00 161.06 238.10 27 21 6.212 -0.501 0.00 138.85 115.55 27 22 4.403 -1.407 0.00 127.55 97.34 27 23 5.534 -0.709 0.00 127.31 80.94 27 24 5.378 -0.772 0.00 123.54 261.36 27 25 4.226 -1.591 0.00 45.69 252.76 27 26 1.458 -38.782 0.00 134.19 123.16 28 1 2.664 -6.354 0.00 126.68 134.12 28 2 5.083 -0.914 0.00 62.12 246.22 28 3 5.205 -0.852 0.00 74.84 118.33 28 4 4.979 -0.973 0.00 74.82 101.75 28 5 3.298 -3.349 0.00 137.58 252.90 28 6 3.515 -2.765 0.00 76.44 302.89 28 7 3.884 -2.050 0.00 104.00 255.63 28 8 5.002 -0.960 0.00 101.05 241.60 28 9 4.165 -1.662 0.00 148.37 340.89 28 10 5.751 -0.632 0.00 164.44 198.49 28 11 5.070 -0.922 0.00 163.83 256.70 28 12 5.871 -0.594 0.00 153.47 229.85 28 13 6.854 -0.373 0.00 167.46 51.06 28 14 8.922 -0.169 0.00 17.46 283.18 28 15 9.684 -0.132 0.00 10.30 271.28 28 16 9.900 -0.124 0.00 14.49 305.64 28 17 7.642 -0.269 0.00 139.92 291.06 28 18 9.902 -0.124 0.00 156.87 261.62 28 19 8.095 -0.226 0.00 155.09 295.87 28 20 7.706 -0.262 0.00 161.85 272.08 28 21 5.844 -0.602 0.00 144.12 96.01 28 22 4.307 -1.504 0.00 129.53 73.21 28 23 5.707 -0.646 0.00 126.72 62.70 28 24 5.635 -0.671 0.00 122.51 81.14 28 25 4.323 -1.486 0.00 47.97 279.11 28 26 1.483 -36.855 0.00 136.39 35.42 28 27 1.434 -40.711 0.00 92.30 348.64 29 1 5.554 -0.701 0.00 163.65 221.93 29 2 3.385 -3.097 0.00 113.71 118.68 29 3 3.646 -2.479 0.00 130.69 138.15 29 4 3.298 -3.349 0.00 137.58 107.10 29 5 7.768 -0.256 0.00 142.62 94.01 29 6 5.379 -0.772 0.00 122.80 61.17 29 7 5.689 -0.652 0.00 145.30 100.87 29 8 5.693 -0.651 0.00 145.58 128.67 29 9 8.344 -0.207 0.00 150.82 305.95 29 10 9.838 -0.126 0.00 160.58 249.64 29 11 9.471 -0.141 0.00 155.34 270.00 29 12 10.183 -0.114 0.00 151.99 253.40 29 13 8.945 -0.168 0.00 12.26 311.56 29 14 6.443 -0.449 0.00 42.19 77.52 29 15 7.226 -0.318 0.00 36.76 274.82 29 16 7.642 -0.269 0.00 40.08 291.06 29 17 10.063 -0.118 0.00 17.73 46.93 29 18 6.998 -0.350 0.00 25.32 94.64 29 19 9.105 -0.159 0.00 27.31 64.29 29 20 9.250 -0.152 0.00 28.76 84.69 29 21 8.514 -0.195 0.00 174.41 92.35 29 22 6.633 -0.412 0.00 167.65 25.13 29 23 7.695 -0.264 0.00 158.32 148.46 29 24 7.169 -0.326 0.00 160.73 63.48 29 25 3.847 -2.109 0.00 102.66 77.17 29 26 5.332 -0.792 0.00 154.47 300.25 29 27 5.058 -0.928 0.00 138.63 301.16 29 28 4.553 -1.273 0.00 145.20 277.18 30 1 2.488 -7.797 0.00 146.31 347.40 30 2 4.079 -1.770 0.00 62.27 73.55 30 3 2.770 -5.649 0.00 71.44 80.12 30 4 3.515 -2.765 0.00 76.44 57.11 30 5 5.379 -0.772 0.00 122.80 298.83 30 6 4.720 -1.143 0.00 85.81 91.89 30 7 4.584 -1.247 0.00 108.03 64.17 30 8 3.594 -2.588 0.00 113.58 81.29 30 9 4.766 -1.110 0.00 147.64 271.20 30 10 6.597 -0.418 0.00 155.85 300.54 30 11 6.660 -0.407 0.00 143.43 233.95 30 12 6.993 -0.351 0.00 145.05 286.59 30 13 7.281 -0.311 0.00 169.95 212.20 30 14 9.284 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8.261 -0.213 0.00 155.14 241.69 31 13 8.987 -0.165 0.00 173.71 6.04 31 14 7.288 -0.310 0.00 30.67 280.13 31 15 7.799 -0.253 0.00 20.93 271.69 31 16 8.095 -0.226 0.00 24.91 295.87 31 17 9.105 -0.159 0.00 152.69 64.29 31 18 9.042 -0.162 0.00 30.12 96.62 31 19 10.545 -0.102 0.00 155.36 290.38 31 20 10.171 -0.114 0.00 160.14 272.17 31 21 7.370 -0.300 0.00 161.22 97.63 31 22 5.511 -0.718 0.00 154.75 64.75 31 23 6.755 -0.390 0.00 146.84 54.58 31 24 6.454 -0.447 0.00 144.77 77.98 31 25 4.310 -1.500 0.00 81.30 277.45 31 26 3.461 -2.897 0.00 163.37 332.27 31 27 3.029 -4.322 0.00 139.41 317.32 31 28 2.479 -7.889 0.00 154.81 272.37 31 29 2.154 -12.025 0.00 46.03 100.45 31 30 2.818 -5.369 0.00 128.75 20.81 32 1 4.491 -1.326 0.00 149.09 29.84 32 2 4.801 -1.085 0.00 88.63 290.44 32 3 4.281 -1.531 0.00 102.15 74.69 32 4 5.002 -0.960 0.00 101.05 118.40 32 5 5.693 -0.651 0.00 145.58 231.33 32 6 3.594 -2.588 0.00 113.58 278.71 32 7 5.639 -0.670 0.00 124.59 240.41 32 8 5.817 -0.610 0.00 123.62 76.23 32 9 5.954 -0.569 0.00 167.30 302.72 32 10 8.108 -0.225 0.00 164.21 336.63 32 11 7.535 -0.281 0.00 161.16 226.30 32 12 8.088 -0.227 0.00 158.30 306.95 32 13 8.995 -0.165 0.00 174.39 118.65 32 14 6.969 -0.355 0.00 26.26 256.00 32 15 7.681 -0.265 0.00 18.94 238.10 32 16 7.706 -0.262 0.00 18.15 272.08 32 17 9.250 -0.152 0.00 151.24 84.69 32 18 9.083 -0.160 0.00 30.80 245.57 32 19 10.171 -0.114 0.00 19.86 272.17 32 20 10.062 -0.118 0.00 162.29 245.50 32 21 7.812 -0.252 0.00 153.60 119.59 32 22 5.745 -0.634 0.00 150.57 98.09 32 23 6.803 -0.382 0.00 146.52 78.61 32 24 6.852 -0.373 0.00 140.55 98.25 32 25 3.711 -2.351 0.00 80.18 256.59 32 26 3.383 -3.103 0.00 170.42 158.42 32 27 2.414 -8.535 0.00 163.89 274.15 32 28 2.666 -6.341 0.00 148.06 195.87 32 29 3.132 -3.909 0.00 61.88 127.48 32 30 2.389 -8.813 0.00 138.28 65.71 32 31 1.552 -32.162 0.00 90.71 154.49 33 1 7.067 -0.340 0.00 155.71 302.35 33 2 3.056 -4.208 0.00 144.01 46.74 33 3 3.577 -2.625 0.00 167.27 33.30 33 4 4.165 -1.662 0.00 148.37 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8.289 -0.211 0.00 146.37 281.57 34 28 8.052 -0.230 0.00 148.20 263.44 34 29 3.603 -2.569 0.00 149.54 243.70 34 30 6.964 -0.356 0.00 156.04 302.66 34 31 5.607 -0.681 0.00 145.14 260.52 34 32 6.035 -0.547 0.00 139.40 282.83 34 33 2.401 -8.684 0.00 146.15 350.28 35 1 8.013 -0.234 0.00 165.69 245.12 35 2 4.429 -1.383 0.00 148.98 120.49 35 3 5.228 -0.840 0.00 156.97 147.75 35 4 5.070 -0.922 0.00 163.83 103.30 35 5 9.471 -0.141 0.00 155.34 90.00 35 6 6.660 -0.407 0.00 143.43 126.05 35 7 7.520 -0.282 0.00 161.04 96.60 35 8 7.535 -0.281 0.00 161.16 133.70 35 9 10.498 -0.104 0.00 25.81 242.27 35 10 8.418 -0.201 0.00 27.64 258.04 35 11 9.397 -0.145 0.00 30.12 274.01 35 12 8.812 -0.176 0.00 28.49 104.28 35 13 6.858 -0.372 0.00 23.12 306.17 35 14 4.373 -1.436 0.00 57.67 69.99 35 15 5.534 -0.709 0.00 52.69 80.94 35 16 5.707 -0.646 0.00 53.28 62.70 35 17 7.695 -0.264 0.00 21.68 148.46 35 18 4.486 -1.331 0.00 29.83 87.76 35 19 6.755 -0.390 0.00 33.16 54.58 35 20 6.803 -0.382 0.00 33.48 78.61 35 21 8.268 -0.213 0.00 2.11 14.29 35 22 9.060 -0.162 0.00 169.70 354.67 35 23 9.838 -0.126 0.00 13.03 160.68 35 24 9.405 -0.144 0.00 168.07 44.55 35 25 4.533 -1.289 0.00 136.31 68.20 35 26 7.888 -0.245 0.00 156.73 298.51 35 27 7.491 -0.286 0.00 146.28 299.68 35 28 7.044 -0.344 0.00 151.19 281.11 35 29 2.570 -7.081 0.00 161.35 293.64 35 30 6.278 -0.486 0.00 155.09 214.46 35 31 4.583 -1.248 0.00 149.04 285.01 35 32 5.292 -0.810 0.00 137.64 304.32 35 33 2.809 -5.421 0.00 118.10 164.58 35 34 1.590 -29.871 0.00 65.04 37.84 36 1 8.519 -0.194 0.00 163.01 207.94 36 2 5.440 -0.746 0.00 140.19 48.21 36 3 5.746 -0.633 0.00 154.71 44.55 36 4 5.871 -0.594 0.00 153.47 130.15 36 5 10.183 -0.114 0.00 151.99 106.60 36 6 6.993 -0.351 0.00 145.05 73.41 36 7 8.261 -0.213 0.00 155.14 118.31 36 8 8.088 -0.227 0.00 158.30 53.05 36 9 9.783 -0.128 0.00 22.05 291.59 36 10 8.059 -0.230 0.00 28.63 235.71 36 11 8.812 -0.176 0.00 28.49 255.72 36 12 9.061 -0.161 0.00 35.66 117.06 36 13 6.125 -0.523 0.00 14.75 278.22 36 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7.281 -0.311 0.00 169.95 147.80 37 7 8.987 -0.165 0.00 173.71 353.96 37 8 8.995 -0.165 0.00 174.39 241.35 37 9 8.184 -0.219 0.00 21.22 107.03 37 10 6.428 -0.452 0.00 28.74 81.62 37 11 6.858 -0.372 0.00 23.12 53.83 37 12 6.125 -0.523 0.00 14.75 81.78 37 13 6.800 -0.382 0.00 48.72 112.99 37 14 2.557 -7.184 0.00 78.32 157.93 37 15 3.076 -4.127 0.00 60.09 42.92 37 16 2.664 -6.354 0.00 53.32 134.12 37 17 5.554 -0.701 0.00 16.35 221.93 37 18 2.488 -7.797 0.00 33.69 347.40 37 19 4.125 -1.712 0.00 21.64 161.62 37 20 4.491 -1.326 0.00 30.91 29.84 37 21 7.067 -0.340 0.00 24.29 302.35 37 22 9.068 -0.161 0.00 21.54 233.67 37 23 8.013 -0.234 0.00 14.31 245.12 37 24 8.519 -0.194 0.00 16.99 207.94 37 25 5.658 -0.663 0.00 154.32 171.17 37 26 10.186 -0.114 0.00 152.89 116.87 37 27 8.821 -0.175 0.00 155.89 115.05 37 28 8.953 -0.167 0.00 153.24 61.65 37 29 5.605 -0.682 0.00 139.40 295.82 37 30 8.575 -0.190 0.00 151.20 257.12 37 31 7.599 -0.274 0.00 139.19 67.88 37 32 7.128 -0.332 0.00 143.53 111.82 37 33 3.829 -2.139 0.00 145.18 238.91 37 34 3.128 -3.924 0.00 111.57 325.53 37 35 3.363 -3.158 0.00 122.79 296.46 37 36 4.121 -1.716 0.00 110.42 234.93 38 1 5.646 -0.667 0.00 5.83 280.22 38 2 10.107 -0.116 0.00 18.50 93.99 38 3 8.914 -0.170 0.00 15.99 108.88 38 4 8.922 -0.169 0.00 17.46 76.82 38 5 6.443 -0.449 0.00 42.19 282.48 38 6 9.284 -0.150 0.00 30.10 107.50 38 7 7.288 -0.310 0.00 30.67 79.87 38 8 6.969 -0.355 0.00 26.26 104.00 38 9 4.769 -1.108 0.00 39.84 247.04 38 10 3.081 -4.107 0.00 57.23 272.79 38 11 4.373 -1.436 0.00 57.67 290.01 38 12 4.546 -1.279 0.00 64.52 268.58 38 13 2.557 -7.184 0.00 78.32 202.07 38 14 6.235 -0.496 0.00 123.60 295.06 38 15 4.821 -1.072 0.00 120.33 293.03 38 16 5.083 -0.914 0.00 117.88 246.22 38 17 3.385 -3.097 0.00 66.29 118.68 38 18 4.079 -1.770 0.00 117.73 73.55 38 19 4.599 -1.235 0.00 91.67 112.62 38 20 4.801 -1.085 0.00 91.37 290.44 38 21 3.056 -4.208 0.00 35.99 46.74 38 22 5.138 -0.886 0.00 29.61 154.77 38 23 4.429 -1.383 0.00 31.02 120.49 38 24 5.440 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120.33 66.97 39 15 5.026 -0.946 0.00 106.39 77.35 39 16 5.205 -0.852 0.00 105.16 118.33 39 17 3.646 -2.479 0.00 49.31 138.15 39 18 2.770 -5.649 0.00 108.56 80.12 39 19 4.195 -1.627 0.00 77.87 124.79 39 20 4.281 -1.531 0.00 77.85 74.69 39 21 3.577 -2.625 0.00 12.73 33.30 39 22 5.832 -0.606 0.00 19.93 5.98 39 23 5.228 -0.840 0.00 23.03 147.75 39 24 5.746 -0.633 0.00 25.29 44.55 39 25 8.821 -0.175 0.00 155.89 64.95 39 26 7.760 -0.257 0.00 22.87 307.86 39 27 9.119 -0.158 0.00 26.42 233.35 39 28 8.804 -0.176 0.00 20.91 288.89 39 29 7.252 -0.315 0.00 173.69 330.30 39 30 8.963 -0.167 0.00 13.84 212.07 39 31 8.965 -0.167 0.00 166.11 296.90 39 32 9.367 -0.146 0.00 157.98 312.54 39 33 6.504 -0.437 0.00 159.61 153.35 39 34 4.542 -1.282 0.00 154.59 39.59 39 35 4.800 -1.086 0.00 173.90 44.54 39 36 4.726 -1.138 0.00 158.25 351.04 39 37 4.226 -1.591 0.00 134.31 107.24 39 38 1.458 -38.782 0.00 45.81 236.84 40 1 6.854 -0.373 0.00 12.54 308.94 40 2 8.922 -0.169 0.00 162.54 76.82 40 3 9.684 -0.132 0.00 169.70 88.72 40 4 9.900 -0.124 0.00 14.49 54.36 40 5 7.642 -0.269 0.00 40.08 68.94 40 6 9.902 -0.124 0.00 23.13 98.38 40 7 8.095 -0.226 0.00 24.91 64.13 40 8 7.706 -0.262 0.00 18.15 87.92 40 9 5.844 -0.602 0.00 35.88 263.99 40 10 4.307 -1.504 0.00 50.47 286.79 40 11 5.707 -0.646 0.00 53.28 297.30 40 12 5.635 -0.671 0.00 57.49 278.86 40 13 2.664 -6.354 0.00 53.32 225.88 40 14 5.083 -0.914 0.00 117.88 113.78 40 15 5.205 -0.852 0.00 105.16 241.67 40 16 4.979 -0.973 0.00 105.18 101.75 40 17 3.298 -3.349 0.00 42.42 107.10 40 18 3.515 -2.765 0.00 103.56 57.11 40 19 3.884 -2.050 0.00 76.00 104.37 40 20 5.002 -0.960 0.00 78.95 118.40 40 21 4.165 -1.662 0.00 31.63 19.11 40 22 5.751 -0.632 0.00 15.56 161.51 40 23 5.070 -0.922 0.00 16.17 103.30 40 24 5.871 -0.594 0.00 26.53 130.15 40 25 8.953 -0.167 0.00 153.24 118.35 40 26 7.673 -0.266 0.00 20.06 232.86 40 27 8.804 -0.176 0.00 20.91 251.11 40 28 9.038 -0.163 0.00 23.62 228.01 40 29 7.453 -0.290 0.00 163.63 356.92 40 30 8.812 -0.176 0.00 6.19 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7.706 -0.262 0.00 161.85 87.92 44 5 9.250 -0.152 0.00 28.76 275.31 44 6 9.083 -0.160 0.00 149.20 114.43 44 7 10.171 -0.114 0.00 160.14 87.83 44 8 10.062 -0.118 0.00 17.71 114.50 44 9 7.812 -0.252 0.00 26.40 240.41 44 10 5.745 -0.634 0.00 29.43 261.91 44 11 6.803 -0.382 0.00 33.48 281.39 44 12 6.852 -0.373 0.00 39.45 261.75 44 13 4.491 -1.326 0.00 30.91 330.16 44 14 4.801 -1.085 0.00 91.37 69.56 44 15 4.281 -1.531 0.00 77.85 285.31 44 16 5.002 -0.960 0.00 78.95 241.60 44 17 5.693 -0.651 0.00 34.42 128.67 44 18 3.594 -2.588 0.00 66.42 81.29 44 19 5.639 -0.670 0.00 55.41 119.59 44 20 5.817 -0.610 0.00 56.38 76.23 44 21 5.954 -0.569 0.00 12.70 57.28 44 22 8.108 -0.225 0.00 15.79 23.37 44 23 7.535 -0.281 0.00 18.84 133.70 44 24 8.088 -0.227 0.00 21.70 53.05 44 25 7.128 -0.332 0.00 143.53 68.18 44 26 9.809 -0.127 0.00 15.11 317.96 44 27 9.367 -0.146 0.00 157.98 227.46 44 28 8.993 -0.165 0.00 163.60 294.82 44 29 4.952 -0.989 0.00 170.82 20.21 44 30 8.350 -0.206 0.00 167.34 194.90 44 31 6.585 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