REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tc0_1_B DATA FIRST_RESID 78 DATA SEQUENCE FQAEVNRMMK LIINSLYKNK EIFLRELISN ASDALDKIRL ISLTDENALA DATA SEQUENCE GNEELTVKIK CDKEKNLLHV TDTGVGMTRE ELVKNLXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX TSELIGQFGV GFYSAFLVAD KVIVTSKHNN DTQHIWESDS DATA SEQUENCE NEFSVIADPR GNTLGRGTTI TLVLKEEASD YLELDTIKNL VKKYSQFINF DATA SEQUENCE PIYVWSSKTX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XTVWDWELMN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 78 F HA 0.000 nan 4.527 nan 0.000 0.279 78 F C 0.000 175.804 175.800 0.007 0.000 0.967 78 F CA 0.000 58.004 58.000 0.006 0.000 1.383 78 F CB 0.000 39.003 39.000 0.006 0.000 1.145 79 Q N 1.538 121.342 119.800 0.007 0.000 2.029 79 Q HA -0.056 4.284 4.340 -0.000 0.000 0.209 79 Q C 2.707 178.712 176.000 0.009 0.000 0.999 79 Q CA 3.458 59.266 55.803 0.008 0.000 0.857 79 Q CB -1.128 27.614 28.738 0.007 0.000 0.926 79 Q HN 2.658 nan 8.270 nan 0.000 0.415 80 A N 0.498 123.323 122.820 0.008 0.000 1.908 80 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 80 A C 2.142 179.730 177.584 0.008 0.000 1.181 80 A CA 1.994 54.035 52.037 0.008 0.000 0.627 80 A CB -0.537 18.467 19.000 0.007 0.000 0.818 80 A HN 0.799 nan 8.150 nan 0.000 0.445 81 E N -0.230 119.974 120.200 0.007 0.000 2.012 81 E HA -0.160 4.190 4.350 -0.000 0.000 0.197 81 E C 1.925 178.530 176.600 0.009 0.000 1.007 81 E CA 1.757 58.162 56.400 0.007 0.000 0.816 81 E CB -0.214 29.490 29.700 0.007 0.000 0.762 81 E HN 0.281 nan 8.360 nan 0.000 0.451 82 V N 1.465 121.385 119.914 0.011 0.000 2.380 82 V HA -0.357 3.762 4.120 -0.000 0.000 0.251 82 V C 2.574 178.678 176.094 0.017 0.000 1.063 82 V CA 2.371 64.679 62.300 0.014 0.000 1.055 82 V CB -1.783 30.049 31.823 0.014 0.000 0.657 82 V HN 0.517 nan 8.190 nan 0.000 0.455 83 N N 0.204 118.914 118.700 0.016 0.000 2.039 83 N HA -0.276 4.464 4.740 -0.000 0.000 0.193 83 N C 2.192 177.712 175.510 0.017 0.000 1.044 83 N CA 3.009 56.069 53.050 0.018 0.000 0.847 83 N CB -0.857 37.639 38.487 0.014 0.000 1.030 83 N HN 0.553 nan 8.380 nan 0.000 0.422 84 R N -0.242 120.265 120.500 0.011 0.000 2.103 84 R HA -0.012 4.328 4.340 -0.000 0.000 0.242 84 R C 2.391 178.696 176.300 0.007 0.000 1.142 84 R CA 2.277 58.381 56.100 0.007 0.000 0.960 84 R CB -1.309 28.994 30.300 0.005 0.000 0.858 84 R HN 0.711 nan 8.270 nan 0.000 0.439 85 M N 0.654 120.260 119.600 0.009 0.000 2.073 85 M HA -0.106 4.374 4.480 -0.000 0.000 0.258 85 M C 2.349 178.656 176.300 0.012 0.000 1.070 85 M CA 2.387 57.693 55.300 0.010 0.000 1.103 85 M CB -0.336 32.272 32.600 0.012 0.000 1.321 85 M HN 0.475 nan 8.290 nan 0.000 0.405 86 M N -0.309 119.303 119.600 0.020 0.000 2.159 86 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 86 M C 2.404 178.710 176.300 0.010 0.000 1.063 86 M CA 2.182 57.499 55.300 0.029 0.000 1.110 86 M CB -0.847 31.785 32.600 0.054 0.000 1.374 86 M HN 0.447 nan 8.290 nan 0.000 0.411 87 K N 0.804 121.207 120.400 0.006 0.000 2.009 87 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 87 K C 1.800 178.379 176.600 -0.035 0.000 1.049 87 K CA 1.890 58.168 56.287 -0.014 0.000 0.929 87 K CB -1.532 30.967 32.500 -0.002 0.000 0.714 87 K HN 0.306 nan 8.250 nan 0.000 0.440 88 L N 0.500 121.711 121.223 -0.020 0.000 2.017 88 L HA -0.103 4.236 4.340 -0.000 0.000 0.208 88 L C 2.436 179.288 176.870 -0.030 0.000 1.073 88 L CA 1.461 56.288 54.840 -0.021 0.000 0.745 88 L CB -0.235 41.819 42.059 -0.009 0.000 0.894 88 L HN 0.419 nan 8.230 nan 0.000 0.432 89 I N -0.192 120.364 120.570 -0.024 0.000 2.151 89 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 89 I C 2.588 178.668 176.117 -0.062 0.000 1.080 89 I CA 1.801 63.087 61.300 -0.023 0.000 1.339 89 I CB -1.134 36.865 38.000 -0.002 0.000 1.039 89 I HN 0.298 nan 8.210 nan 0.000 0.409 90 I N 0.807 121.308 120.570 -0.114 0.000 2.226 90 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 90 I C 1.814 177.786 176.117 -0.243 0.000 1.100 90 I CA 1.673 62.810 61.300 -0.272 0.000 1.374 90 I CB -0.567 37.163 38.000 -0.451 0.000 1.057 90 I HN 0.315 nan 8.210 nan 0.000 0.413 91 N N 0.167 118.776 118.700 -0.152 0.000 2.494 91 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 91 N C 1.645 177.122 175.510 -0.054 0.000 1.076 91 N CA 0.847 53.835 53.050 -0.104 0.000 0.908 91 N CB 0.026 38.473 38.487 -0.066 0.000 0.967 91 N HN 0.304 nan 8.380 nan 0.000 0.449 92 S N 0.084 115.758 115.700 -0.043 0.000 2.603 92 S HA 0.063 4.533 4.470 -0.000 0.000 0.229 92 S C 0.423 175.028 174.600 0.008 0.000 0.972 92 S CA 0.191 58.385 58.200 -0.009 0.000 0.935 92 S CB -0.299 62.897 63.200 -0.006 0.000 0.769 92 S HN 0.139 nan 8.310 nan 0.000 0.536 93 L N 0.456 121.675 121.223 -0.006 0.000 2.319 93 L HA 0.529 4.869 4.340 -0.000 0.000 0.267 93 L C -0.198 176.713 176.870 0.067 0.000 1.011 93 L CA -1.466 53.394 54.840 0.034 0.000 0.818 93 L CB 0.979 43.041 42.059 0.006 0.000 1.316 93 L HN 0.142 nan 8.230 nan 0.000 0.432 94 Y N 1.957 122.257 120.300 0.000 0.000 2.480 94 Y HA 0.409 4.959 4.550 -0.000 0.000 0.338 94 Y C 0.038 175.950 175.900 0.020 0.000 1.220 94 Y CA -0.223 57.885 58.100 0.014 0.000 1.430 94 Y CB 0.563 39.038 38.460 0.025 0.000 1.311 94 Y HN 0.525 nan 8.280 nan 0.000 0.575 95 K N 4.316 124.160 120.400 -0.927 0.000 2.636 95 K HA 0.226 4.546 4.320 -0.000 0.000 0.286 95 K C -1.254 174.917 176.600 -0.716 0.000 1.100 95 K CA -0.698 55.207 56.287 -0.636 0.000 0.991 95 K CB 0.226 32.566 32.500 -0.267 0.000 1.323 95 K HN 0.770 nan 8.250 nan 0.000 0.478 96 N N 2.441 120.769 118.700 -0.620 0.000 2.416 96 N HA 0.008 4.748 4.740 -0.000 0.000 0.271 96 N C 0.558 176.045 175.510 -0.040 0.000 1.245 96 N CA 0.110 53.033 53.050 -0.211 0.000 0.940 96 N CB 0.811 39.326 38.487 0.047 0.000 1.175 96 N HN 0.638 nan 8.380 nan 0.000 0.483 97 K N 2.309 122.728 120.400 0.032 0.000 2.442 97 K HA -0.197 4.123 4.320 -0.000 0.000 0.199 97 K C 1.270 177.999 176.600 0.216 0.000 1.044 97 K CA 0.975 57.328 56.287 0.111 0.000 0.941 97 K CB 0.157 32.741 32.500 0.140 0.000 0.759 97 K HN 0.714 nan 8.250 nan 0.000 0.472 98 E N 0.801 121.136 120.200 0.225 0.000 2.267 98 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 98 E C 2.043 178.517 176.600 -0.211 0.000 0.998 98 E CA 1.214 57.687 56.400 0.121 0.000 0.830 98 E CB -0.870 28.980 29.700 0.250 0.000 0.751 98 E HN 0.306 nan 8.360 nan 0.000 0.491 99 I N 1.894 122.384 120.570 -0.134 0.000 2.800 99 I HA -0.176 3.994 4.170 -0.000 0.000 0.266 99 I C 2.311 178.221 176.117 -0.343 0.000 1.249 99 I CA 1.715 62.833 61.300 -0.302 0.000 1.458 99 I CB -1.852 36.078 38.000 -0.118 0.000 1.093 99 I HN 0.432 nan 8.210 nan 0.000 0.466 100 F N 0.142 119.937 119.950 -0.259 0.000 2.134 100 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 100 F C 1.843 177.485 175.800 -0.264 0.000 1.097 100 F CA 1.834 59.687 58.000 -0.246 0.000 1.264 100 F CB -1.126 37.715 39.000 -0.266 0.000 1.001 100 F HN 0.179 nan 8.300 nan 0.000 0.479 101 L N 1.213 121.372 121.223 -1.774 0.000 2.046 101 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 101 L C 2.870 179.351 176.870 -0.649 0.000 1.077 101 L CA 1.870 55.967 54.840 -1.239 0.000 0.747 101 L CB -0.929 40.411 42.059 -1.197 0.000 0.896 101 L HN 0.315 nan 8.230 nan 0.000 0.432 102 R N -0.662 119.360 120.500 -0.796 0.000 2.103 102 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 102 R C 1.967 178.088 176.300 -0.299 0.000 1.142 102 R CA 1.783 57.494 56.100 -0.648 0.000 0.960 102 R CB -0.192 29.517 30.300 -0.984 0.000 0.858 102 R HN 0.405 nan 8.270 nan 0.000 0.439 103 E N 0.677 120.720 120.200 -0.262 0.000 2.106 103 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 103 E C 2.127 178.688 176.600 -0.064 0.000 0.984 103 E CA 0.931 57.264 56.400 -0.111 0.000 0.806 103 E CB -0.163 29.501 29.700 -0.060 0.000 0.750 103 E HN 0.452 nan 8.360 nan 0.000 0.458 104 L N 0.425 121.592 121.223 -0.093 0.000 2.072 104 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 104 L C 2.367 179.215 176.870 -0.038 0.000 1.079 104 L CA 0.530 55.351 54.840 -0.032 0.000 0.752 104 L CB -0.370 41.677 42.059 -0.019 0.000 0.906 104 L HN 0.099 nan 8.230 nan 0.000 0.436 105 I N -0.269 120.259 120.570 -0.071 0.000 2.208 105 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 105 I C 2.836 178.950 176.117 -0.004 0.000 1.097 105 I CA 1.499 62.780 61.300 -0.031 0.000 1.363 105 I CB -1.145 36.838 38.000 -0.027 0.000 1.051 105 I HN 0.262 nan 8.210 nan 0.000 0.413 106 S N 1.436 117.129 115.700 -0.011 0.000 2.351 106 S HA -0.205 4.265 4.470 -0.000 0.000 0.220 106 S C 1.847 176.452 174.600 0.009 0.000 1.035 106 S CA 1.833 60.040 58.200 0.013 0.000 1.031 106 S CB -0.219 62.984 63.200 0.005 0.000 0.928 106 S HN 0.417 nan 8.310 nan 0.000 0.433 107 N N 1.813 120.512 118.700 -0.002 0.000 2.149 107 N HA -0.032 4.708 4.740 -0.000 0.000 0.188 107 N C 1.845 177.332 175.510 -0.038 0.000 1.019 107 N CA 1.377 54.419 53.050 -0.014 0.000 0.857 107 N CB -0.945 37.540 38.487 -0.003 0.000 0.997 107 N HN 0.546 nan 8.380 nan 0.000 0.426 108 A N 0.212 123.010 122.820 -0.037 0.000 1.858 108 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 108 A C 2.452 179.976 177.584 -0.101 0.000 1.190 108 A CA 1.969 53.964 52.037 -0.071 0.000 0.617 108 A CB -1.135 17.834 19.000 -0.052 0.000 0.827 108 A HN 0.316 nan 8.150 nan 0.000 0.443 109 S N -0.130 115.555 115.700 -0.025 0.000 2.374 109 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 109 S C 1.657 176.270 174.600 0.022 0.000 1.037 109 S CA 2.039 60.271 58.200 0.054 0.000 1.024 109 S CB -0.613 62.681 63.200 0.157 0.000 0.861 109 S HN 0.577 nan 8.310 nan 0.000 0.456 110 D N 1.207 121.610 120.400 0.005 0.000 2.117 110 D HA 0.025 4.665 4.640 -0.000 0.000 0.198 110 D C 2.262 178.526 176.300 -0.060 0.000 0.982 110 D CA 1.294 55.294 54.000 -0.000 0.000 0.828 110 D CB -0.766 40.031 40.800 -0.006 0.000 0.967 110 D HN 0.495 nan 8.370 nan 0.000 0.464 111 A N 0.656 123.411 122.820 -0.109 0.000 1.902 111 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 111 A C 2.357 179.807 177.584 -0.223 0.000 1.181 111 A CA 0.935 52.886 52.037 -0.143 0.000 0.623 111 A CB -0.805 18.108 19.000 -0.144 0.000 0.818 111 A HN 0.208 nan 8.150 nan 0.000 0.443 112 L N -0.667 120.324 121.223 -0.388 0.000 2.141 112 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 112 L C 2.071 178.644 176.870 -0.495 0.000 1.094 112 L CA 1.219 55.627 54.840 -0.721 0.000 0.763 112 L CB -0.498 40.593 42.059 -1.613 0.000 0.908 112 L HN 0.351 nan 8.230 nan 0.000 0.437 113 D N 0.231 120.539 120.400 -0.154 0.000 2.117 113 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 113 D C 2.164 178.501 176.300 0.061 0.000 0.982 113 D CA 1.129 55.234 54.000 0.177 0.000 0.828 113 D CB 0.078 40.999 40.800 0.203 0.000 0.967 113 D HN 0.284 nan 8.370 nan 0.000 0.464 114 K N 0.185 120.577 120.400 -0.014 0.000 2.057 114 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 114 K C 2.099 178.677 176.600 -0.037 0.000 1.049 114 K CA 0.616 56.890 56.287 -0.023 0.000 0.931 114 K CB -0.049 32.425 32.500 -0.042 0.000 0.714 114 K HN 0.066 nan 8.250 nan 0.000 0.440 115 I N 1.309 121.833 120.570 -0.078 0.000 2.500 115 I HA -0.153 4.017 4.170 -0.000 0.000 0.252 115 I C 2.300 178.399 176.117 -0.031 0.000 1.142 115 I CA 1.016 62.267 61.300 -0.082 0.000 1.451 115 I CB -0.191 37.731 38.000 -0.131 0.000 1.093 115 I HN 0.026 nan 8.210 nan 0.000 0.430 116 R N 0.091 120.597 120.500 0.010 0.000 2.081 116 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 116 R C 2.253 178.590 176.300 0.063 0.000 1.131 116 R CA 1.675 57.828 56.100 0.089 0.000 0.960 116 R CB -0.325 30.133 30.300 0.262 0.000 0.856 116 R HN 0.361 nan 8.270 nan 0.000 0.436 117 L N 0.415 121.670 121.223 0.054 0.000 2.017 117 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 117 L C 2.497 179.376 176.870 0.016 0.000 1.073 117 L CA 1.274 56.135 54.840 0.034 0.000 0.745 117 L CB -0.374 41.703 42.059 0.030 0.000 0.894 117 L HN 0.286 nan 8.230 nan 0.000 0.432 118 I N -0.040 120.532 120.570 0.003 0.000 2.264 118 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 118 I C 2.717 178.831 176.117 -0.004 0.000 1.111 118 I CA 1.677 62.973 61.300 -0.006 0.000 1.382 118 I CB -0.349 37.637 38.000 -0.024 0.000 1.060 118 I HN 0.374 nan 8.210 nan 0.000 0.418 119 S N 0.986 116.684 115.700 -0.002 0.000 2.500 119 S HA -0.071 4.399 4.470 -0.000 0.000 0.239 119 S C 1.777 176.381 174.600 0.007 0.000 0.989 119 S CA 0.742 58.943 58.200 0.001 0.000 0.951 119 S CB -0.589 62.615 63.200 0.006 0.000 0.759 119 S HN 0.481 nan 8.310 nan 0.000 0.523 120 L N 0.392 121.621 121.223 0.010 0.000 2.492 120 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 120 L C 2.110 178.984 176.870 0.006 0.000 1.132 120 L CA 0.898 55.744 54.840 0.010 0.000 0.850 120 L CB -0.457 41.610 42.059 0.013 0.000 0.966 120 L HN 0.392 nan 8.230 nan 0.000 0.454 121 T N -2.803 111.754 114.554 0.004 0.000 3.019 121 T HA 0.029 4.379 4.350 -0.000 0.000 0.247 121 T C 0.172 174.873 174.700 0.002 0.000 0.992 121 T CA -0.089 62.012 62.100 0.003 0.000 1.036 121 T CB 0.401 69.271 68.868 0.003 0.000 1.063 121 T HN 0.013 nan 8.240 nan 0.000 0.476 122 D N 1.935 122.335 120.400 -0.000 0.000 2.428 122 D HA 0.196 4.836 4.640 -0.000 0.000 0.221 122 D C 1.050 177.349 176.300 -0.002 0.000 1.123 122 D CA -0.180 53.819 54.000 -0.002 0.000 0.869 122 D CB 1.029 41.826 40.800 -0.005 0.000 1.032 122 D HN 0.224 nan 8.370 nan 0.000 0.506 123 E N 2.986 123.186 120.200 -0.000 0.000 2.097 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 123 E C 0.335 176.934 176.600 -0.002 0.000 1.000 123 E CA 1.001 57.401 56.400 0.000 0.000 0.804 123 E CB 0.196 29.897 29.700 0.001 0.000 0.740 123 E HN 0.410 nan 8.360 nan 0.000 0.454 124 N N -0.226 118.472 118.700 -0.003 0.000 2.279 124 N HA 0.118 4.858 4.740 -0.000 0.000 0.226 124 N C 0.700 176.203 175.510 -0.012 0.000 1.126 124 N CA 0.558 53.605 53.050 -0.006 0.000 0.846 124 N CB 1.012 39.497 38.487 -0.003 0.000 1.050 124 N HN 0.152 nan 8.380 nan 0.000 0.502 125 A N 0.582 123.393 122.820 -0.015 0.000 2.024 125 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 125 A C 1.885 179.446 177.584 -0.037 0.000 1.164 125 A CA 0.953 52.973 52.037 -0.028 0.000 0.643 125 A CB -0.318 18.665 19.000 -0.029 0.000 0.806 125 A HN 0.288 nan 8.150 nan 0.000 0.451 126 L N -1.179 120.027 121.223 -0.027 0.000 2.592 126 L HA 0.139 4.479 4.340 -0.000 0.000 0.227 126 L C 2.588 179.442 176.870 -0.026 0.000 1.127 126 L CA 0.317 55.138 54.840 -0.030 0.000 0.884 126 L CB -0.424 41.624 42.059 -0.019 0.000 1.065 126 L HN 0.379 nan 8.230 nan 0.000 0.457 127 A N 1.223 124.031 122.820 -0.020 0.000 1.958 127 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 127 A C 2.390 179.963 177.584 -0.018 0.000 1.178 127 A CA 2.111 54.139 52.037 -0.015 0.000 0.642 127 A CB -1.040 17.953 19.000 -0.010 0.000 0.816 127 A HN 0.455 nan 8.150 nan 0.000 0.453 128 G N -1.552 107.233 108.800 -0.024 0.000 2.422 128 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.218 128 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.218 128 G C 0.648 175.531 174.900 -0.029 0.000 1.146 128 G CA 1.051 46.136 45.100 -0.025 0.000 0.769 128 G HN 0.569 nan 8.290 nan 0.000 0.547 129 N N -0.683 117.996 118.700 -0.035 0.000 2.752 129 N HA 0.059 4.799 4.740 -0.000 0.000 0.268 129 N C 0.358 175.846 175.510 -0.035 0.000 1.190 129 N CA -0.404 52.623 53.050 -0.037 0.000 0.897 129 N CB 1.318 39.775 38.487 -0.050 0.000 1.515 129 N HN -0.091 nan 8.380 nan 0.000 0.567 130 E N 0.838 121.024 120.200 -0.024 0.000 2.265 130 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 130 E C 0.263 176.856 176.600 -0.011 0.000 0.996 130 E CA 0.880 57.271 56.400 -0.015 0.000 0.832 130 E CB 0.317 30.013 29.700 -0.007 0.000 0.756 130 E HN 0.758 nan 8.360 nan 0.000 0.491 131 E N 0.451 120.639 120.200 -0.021 0.000 2.314 131 E HA 0.366 4.716 4.350 -0.000 0.000 0.262 131 E C -0.403 176.186 176.600 -0.019 0.000 1.093 131 E CA -0.437 55.957 56.400 -0.011 0.000 0.908 131 E CB 1.052 30.736 29.700 -0.026 0.000 1.091 131 E HN -0.077 nan 8.360 nan 0.000 0.425 132 L N 2.534 123.768 121.223 0.018 0.000 2.417 132 L HA 0.365 4.705 4.340 -0.000 0.000 0.259 132 L C -0.533 176.360 176.870 0.039 0.000 1.023 132 L CA -0.382 54.453 54.840 -0.009 0.000 0.901 132 L CB 1.173 43.282 42.059 0.083 0.000 1.227 132 L HN 0.847 nan 8.230 nan 0.000 0.454 133 T N -0.981 113.556 114.554 -0.028 0.000 2.778 133 T HA 0.762 5.112 4.350 -0.000 0.000 0.293 133 T C -0.804 173.871 174.700 -0.040 0.000 1.144 133 T CA -0.776 61.344 62.100 0.033 0.000 1.010 133 T CB 2.426 71.361 68.868 0.111 0.000 1.325 133 T HN -0.062 nan 8.240 nan 0.000 0.515 134 V N 1.107 121.022 119.914 0.002 0.000 2.569 134 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 134 V C -0.827 175.267 176.094 0.000 0.000 1.044 134 V CA -0.821 61.464 62.300 -0.024 0.000 0.874 134 V CB 1.732 33.549 31.823 -0.010 0.000 1.002 134 V HN 0.882 nan 8.190 nan 0.000 0.424 135 K N 5.420 125.770 120.400 -0.083 0.000 2.413 135 K HA 0.647 4.967 4.320 -0.000 0.000 0.257 135 K C -1.267 175.426 176.600 0.154 0.000 0.946 135 K CA -0.725 55.462 56.287 -0.168 0.000 0.823 135 K CB 2.286 34.199 32.500 -0.978 0.000 1.109 135 K HN 0.420 nan 8.250 nan 0.000 0.427 136 I N 2.879 123.687 120.570 0.397 0.000 2.359 136 I HA 0.344 4.514 4.170 -0.000 0.000 0.294 136 I C -0.040 176.439 176.117 0.602 0.000 0.987 136 I CA -0.559 60.988 61.300 0.411 0.000 1.225 136 I CB 1.106 39.289 38.000 0.305 0.000 1.366 136 I HN 0.567 nan 8.210 nan 0.000 0.466 137 K N 4.747 125.441 120.400 0.491 0.000 2.316 137 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 137 K C -1.701 175.107 176.600 0.347 0.000 0.934 137 K CA -0.337 56.223 56.287 0.454 0.000 0.802 137 K CB 2.120 34.858 32.500 0.397 0.000 1.171 137 K HN 0.670 nan 8.250 nan 0.000 0.426 138 C N 2.174 121.661 119.300 0.313 0.000 2.379 138 C HA 0.411 4.871 4.460 -0.000 0.000 0.323 138 C C -0.941 174.151 174.990 0.171 0.000 1.262 138 C CA -0.650 58.497 59.018 0.217 0.000 1.581 138 C CB 0.884 28.764 27.740 0.233 0.000 2.221 138 C HN 0.780 nan 8.230 nan 0.000 0.497 139 D N 2.085 122.543 120.400 0.097 0.000 2.412 139 D HA 0.228 4.868 4.640 -0.000 0.000 0.276 139 D C 0.870 177.197 176.300 0.046 0.000 1.196 139 D CA -0.137 53.907 54.000 0.073 0.000 0.905 139 D CB 0.883 41.738 40.800 0.092 0.000 1.081 139 D HN 0.698 nan 8.370 nan 0.000 0.502 140 K N 1.323 121.757 120.400 0.057 0.000 2.360 140 K HA -0.160 4.160 4.320 -0.000 0.000 0.201 140 K C 1.713 178.330 176.600 0.030 0.000 1.046 140 K CA 1.980 58.296 56.287 0.048 0.000 0.940 140 K CB -0.872 31.666 32.500 0.062 0.000 0.748 140 K HN 0.560 nan 8.250 nan 0.000 0.465 141 E N 1.667 121.881 120.200 0.023 0.000 2.016 141 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 141 E C 2.068 178.676 176.600 0.014 0.000 0.985 141 E CA 1.404 57.812 56.400 0.014 0.000 0.802 141 E CB -0.377 29.327 29.700 0.006 0.000 0.762 141 E HN 0.742 nan 8.360 nan 0.000 0.448 142 K N -0.266 120.145 120.400 0.018 0.000 2.444 142 K HA 0.074 4.393 4.320 -0.000 0.000 0.193 142 K C 0.528 177.131 176.600 0.006 0.000 1.024 142 K CA 0.472 56.769 56.287 0.017 0.000 1.077 142 K CB 0.149 32.668 32.500 0.031 0.000 0.833 142 K HN 0.391 nan 8.250 nan 0.000 0.517 143 N N 1.022 119.724 118.700 0.004 0.000 2.754 143 N HA -0.173 4.567 4.740 -0.000 0.000 0.248 143 N C -1.344 174.146 175.510 -0.034 0.000 1.093 143 N CA 0.506 53.554 53.050 -0.004 0.000 0.699 143 N CB -1.384 37.102 38.487 -0.002 0.000 1.016 143 N HN 0.151 nan 8.380 nan 0.000 0.552 144 L N -0.166 121.019 121.223 -0.065 0.000 2.342 144 L HA 0.690 5.030 4.340 -0.000 0.000 0.271 144 L C -0.293 176.419 176.870 -0.263 0.000 1.008 144 L CA -1.263 53.467 54.840 -0.183 0.000 0.818 144 L CB 1.614 43.524 42.059 -0.248 0.000 1.296 144 L HN 0.114 nan 8.230 nan 0.000 0.427 145 L N 2.570 123.618 121.223 -0.292 0.000 2.349 145 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 145 L C -0.886 175.845 176.870 -0.232 0.000 0.996 145 L CA -0.026 54.714 54.840 -0.167 0.000 0.825 145 L CB 0.982 43.041 42.059 0.000 0.000 1.243 145 L HN 0.411 nan 8.230 nan 0.000 0.412 146 H N 4.836 123.982 119.070 0.126 0.000 2.459 146 H HA 0.556 5.112 4.556 -0.000 0.000 0.332 146 H C -0.976 174.432 175.328 0.134 0.000 1.094 146 H CA -0.634 55.484 56.048 0.116 0.000 1.224 146 H CB 2.099 31.927 29.762 0.110 0.000 1.449 146 H HN 0.384 nan 8.280 nan 0.000 0.484 147 V N 4.210 124.253 119.914 0.216 0.000 2.305 147 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 147 V C 0.171 176.324 176.094 0.098 0.000 1.020 147 V CA -0.535 61.852 62.300 0.146 0.000 0.811 147 V CB 1.147 33.032 31.823 0.103 0.000 1.031 147 V HN 0.751 nan 8.190 nan 0.000 0.439 148 T N 4.074 118.672 114.554 0.074 0.000 2.771 148 T HA 0.571 4.921 4.350 -0.000 0.000 0.281 148 T C -0.449 174.224 174.700 -0.045 0.000 0.982 148 T CA -0.454 61.652 62.100 0.009 0.000 0.978 148 T CB 1.305 70.167 68.868 -0.009 0.000 0.930 148 T HN 0.907 nan 8.240 nan 0.000 0.447 149 D N 0.231 120.595 120.400 -0.061 0.000 2.419 149 D HA 0.448 5.088 4.640 -0.000 0.000 0.234 149 D C 0.324 176.556 176.300 -0.113 0.000 1.014 149 D CA -0.852 53.090 54.000 -0.098 0.000 0.919 149 D CB 1.025 41.758 40.800 -0.111 0.000 1.366 149 D HN 0.374 nan 8.370 nan 0.000 0.490 150 T N -1.417 113.054 114.554 -0.138 0.000 3.242 150 T HA 0.512 4.862 4.350 -0.000 0.000 0.253 150 T C 0.921 175.521 174.700 -0.167 0.000 0.946 150 T CA -0.566 61.455 62.100 -0.131 0.000 0.944 150 T CB -0.285 68.515 68.868 -0.113 0.000 1.122 150 T HN 0.516 nan 8.240 nan 0.000 0.546 151 G N 0.609 109.297 108.800 -0.186 0.000 2.468 151 G HA2 0.288 4.248 3.960 -0.000 0.000 0.264 151 G HA3 0.288 4.248 3.960 -0.000 0.000 0.264 151 G C 1.108 175.898 174.900 -0.183 0.000 1.460 151 G CA -0.053 44.917 45.100 -0.218 0.000 1.060 151 G HN 0.258 nan 8.290 nan 0.000 0.543 152 V N -0.022 119.782 119.914 -0.183 0.000 2.548 152 V HA 0.345 4.465 4.120 -0.000 0.000 0.249 152 V C 1.520 177.469 176.094 -0.242 0.000 1.055 152 V CA 2.465 64.631 62.300 -0.224 0.000 1.065 152 V CB -1.145 30.564 31.823 -0.189 0.000 0.681 152 V HN 2.049 nan 8.190 nan 0.000 0.462 153 G N -0.164 108.561 108.800 -0.125 0.000 2.796 153 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.571 153 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.571 153 G C -0.672 174.277 174.900 0.080 0.000 1.370 153 G CA 0.080 45.153 45.100 -0.044 0.000 0.856 153 G HN 0.532 nan 8.290 nan 0.000 0.538 154 M N 0.743 120.396 119.600 0.088 0.000 2.446 154 M HA 0.519 4.999 4.480 -0.000 0.000 0.294 154 M C 0.733 177.031 176.300 -0.002 0.000 1.158 154 M CA -0.370 54.958 55.300 0.046 0.000 0.899 154 M CB 2.667 35.213 32.600 -0.090 0.000 1.687 154 M HN 1.095 nan 8.290 nan 0.000 0.455 155 T N -1.905 112.558 114.554 -0.153 0.000 2.788 155 T HA 0.352 4.701 4.350 -0.000 0.000 0.280 155 T C 0.989 175.554 174.700 -0.225 0.000 0.984 155 T CA -0.588 61.385 62.100 -0.212 0.000 0.972 155 T CB 1.240 69.913 68.868 -0.325 0.000 1.039 155 T HN 0.826 nan 8.240 nan 0.000 0.530 156 R N 0.453 120.734 120.500 -0.366 0.000 2.083 156 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 156 R C 2.773 178.959 176.300 -0.190 0.000 1.137 156 R CA 2.200 58.033 56.100 -0.444 0.000 0.951 156 R CB -1.179 28.707 30.300 -0.690 0.000 0.851 156 R HN 0.920 nan 8.270 nan 0.000 0.434 157 E N 1.269 121.372 120.200 -0.162 0.000 2.058 157 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 157 E C 1.744 178.285 176.600 -0.099 0.000 0.997 157 E CA 1.735 58.077 56.400 -0.097 0.000 0.801 157 E CB -0.628 29.016 29.700 -0.094 0.000 0.746 157 E HN 0.745 nan 8.360 nan 0.000 0.450 158 E N 0.082 120.200 120.200 -0.137 0.000 2.077 158 E HA -0.070 4.279 4.350 -0.000 0.000 0.193 158 E C 2.379 178.874 176.600 -0.175 0.000 0.989 158 E CA 1.009 57.323 56.400 -0.143 0.000 0.800 158 E CB -0.251 29.361 29.700 -0.147 0.000 0.746 158 E HN 0.475 nan 8.360 nan 0.000 0.452 159 L N 0.660 121.780 121.223 -0.172 0.000 2.013 159 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 159 L C 2.510 179.268 176.870 -0.187 0.000 1.073 159 L CA 1.086 55.791 54.840 -0.224 0.000 0.753 159 L CB -0.508 41.513 42.059 -0.062 0.000 0.890 159 L HN 0.090 nan 8.230 nan 0.000 0.432 160 V N -0.037 119.865 119.914 -0.021 0.000 2.358 160 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 160 V C 2.945 178.987 176.094 -0.087 0.000 1.047 160 V CA 2.408 64.725 62.300 0.029 0.000 1.035 160 V CB -0.943 30.970 31.823 0.150 0.000 0.658 160 V HN 0.558 nan 8.190 nan 0.000 0.452 161 K N 0.399 120.748 120.400 -0.085 0.000 2.044 161 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 161 K C 1.736 178.265 176.600 -0.119 0.000 1.045 161 K CA 1.408 57.647 56.287 -0.081 0.000 0.951 161 K CB -0.930 31.534 32.500 -0.061 0.000 0.738 161 K HN 0.574 nan 8.250 nan 0.000 0.443 162 N N 0.351 118.951 118.700 -0.167 0.000 2.512 162 N HA 0.092 4.832 4.740 -0.000 0.000 0.183 162 N C 0.522 175.872 175.510 -0.267 0.000 1.073 162 N CA 0.438 53.375 53.050 -0.189 0.000 0.911 162 N CB -0.117 38.248 38.487 -0.203 0.000 0.964 162 N HN 0.447 nan 8.380 nan 0.000 0.447 189 S N 0.937 116.523 115.700 -0.189 0.000 2.362 189 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 189 S C 1.943 176.338 174.600 -0.343 0.000 1.032 189 S CA 1.487 59.502 58.200 -0.310 0.000 0.973 189 S CB 0.001 62.851 63.200 -0.582 0.000 0.849 189 S HN 0.710 nan 8.310 nan 0.000 0.465 190 E N 0.865 120.832 120.200 -0.387 0.000 2.038 190 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 190 E C 1.815 178.454 176.600 0.064 0.000 1.000 190 E CA 1.096 57.440 56.400 -0.094 0.000 0.803 190 E CB -0.135 29.550 29.700 -0.025 0.000 0.750 190 E HN 0.183 nan 8.360 nan 0.000 0.448 191 L N 1.390 122.646 121.223 0.055 0.000 2.042 191 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 191 L C 2.462 179.507 176.870 0.292 0.000 1.076 191 L CA 1.326 56.254 54.840 0.147 0.000 0.749 191 L CB -1.020 41.126 42.059 0.145 0.000 0.893 191 L HN 0.418 nan 8.230 nan 0.000 0.432 192 I N -0.204 120.488 120.570 0.204 0.000 2.335 192 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 192 I C 2.216 178.499 176.117 0.276 0.000 1.129 192 I CA 1.505 62.935 61.300 0.217 0.000 1.402 192 I CB -0.991 37.043 38.000 0.056 0.000 1.069 192 I HN 0.334 nan 8.210 nan 0.000 0.424 193 G N 0.068 109.007 108.800 0.231 0.000 2.422 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 193 G C 1.353 176.363 174.900 0.184 0.000 1.140 193 G CA 0.085 45.332 45.100 0.245 0.000 0.775 193 G HN 0.383 nan 8.290 nan 0.000 0.545 194 Q N 0.109 120.000 119.800 0.151 0.000 2.226 194 Q HA -0.011 4.329 4.340 -0.000 0.000 0.204 194 Q C 1.827 177.767 176.000 -0.100 0.000 0.975 194 Q CA 0.693 56.490 55.803 -0.010 0.000 0.866 194 Q CB -0.463 28.203 28.738 -0.119 0.000 0.915 194 Q HN 0.625 nan 8.270 nan 0.000 0.440 195 F N -0.021 119.944 119.950 0.026 0.000 2.811 195 F HA 0.213 4.740 4.527 -0.000 0.000 0.301 195 F C 1.426 177.230 175.800 0.007 0.000 1.151 195 F CA 0.586 58.594 58.000 0.014 0.000 1.412 195 F CB -0.054 38.955 39.000 0.016 0.000 1.113 195 F HN 0.181 nan 8.300 nan 0.000 0.579 196 G N 0.811 109.699 108.800 0.146 0.000 2.176 196 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.252 196 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.252 196 G C -0.350 174.599 174.900 0.082 0.000 1.024 196 G CA 0.141 45.290 45.100 0.083 0.000 0.755 196 G HN 0.197 nan 8.290 nan 0.000 0.507 197 V N -0.335 119.654 119.914 0.126 0.000 2.656 197 V HA 0.935 5.055 4.120 -0.000 0.000 0.307 197 V C 0.884 177.044 176.094 0.109 0.000 1.051 197 V CA 0.476 62.831 62.300 0.091 0.000 0.893 197 V CB 1.329 33.199 31.823 0.078 0.000 0.999 197 V HN 2.155 nan 8.190 nan 0.000 0.426 198 G N 3.161 112.017 108.800 0.094 0.000 2.757 198 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.638 198 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.638 198 G C -0.079 174.939 174.900 0.196 0.000 1.344 198 G CA 0.270 45.459 45.100 0.147 0.000 0.855 198 G HN 1.041 nan 8.290 nan 0.000 0.537 199 F N 0.183 120.196 119.950 0.106 0.000 2.120 199 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 199 F C 2.521 178.353 175.800 0.052 0.000 1.095 199 F CA 2.597 60.625 58.000 0.048 0.000 1.249 199 F CB -0.540 38.476 39.000 0.026 0.000 0.995 199 F HN 0.489 nan 8.300 nan 0.000 0.480 200 Y N 0.410 120.679 120.300 -0.052 0.000 2.569 200 Y HA -0.194 4.356 4.550 -0.000 0.000 0.293 200 Y C 2.743 178.632 175.900 -0.018 0.000 1.144 200 Y CA 0.888 58.982 58.100 -0.010 0.000 1.321 200 Y CB -0.648 37.918 38.460 0.176 0.000 0.982 200 Y HN 0.237 nan 8.280 nan 0.000 0.558 201 S N -0.548 115.175 115.700 0.039 0.000 2.474 201 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 201 S C 2.170 176.723 174.600 -0.078 0.000 0.997 201 S CA 0.591 58.810 58.200 0.031 0.000 0.949 201 S CB -0.430 62.799 63.200 0.048 0.000 0.766 201 S HN 0.382 nan 8.310 nan 0.000 0.517 202 A N 1.166 123.801 122.820 -0.308 0.000 1.972 202 A HA 0.117 4.437 4.320 -0.000 0.000 0.219 202 A C 1.639 178.903 177.584 -0.535 0.000 1.169 202 A CA 1.092 52.841 52.037 -0.480 0.000 0.635 202 A CB -1.027 17.506 19.000 -0.778 0.000 0.810 202 A HN 0.565 nan 8.150 nan 0.000 0.446 203 F N -0.753 119.050 119.950 -0.245 0.000 2.771 203 F HA 0.018 4.544 4.527 -0.000 0.000 0.299 203 F C 1.553 177.279 175.800 -0.124 0.000 1.177 203 F CA 0.193 58.089 58.000 -0.174 0.000 1.450 203 F CB -0.286 38.634 39.000 -0.134 0.000 1.114 203 F HN 0.096 nan 8.300 nan 0.000 0.587 204 L N -0.619 120.601 121.223 -0.004 0.000 2.291 204 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 204 L C 2.033 178.858 176.870 -0.075 0.000 1.120 204 L CA 1.111 55.945 54.840 -0.011 0.000 0.799 204 L CB -0.638 41.420 42.059 -0.002 0.000 0.925 204 L HN 0.189 nan 8.230 nan 0.000 0.446 205 V N -5.572 114.212 119.914 -0.215 0.000 3.451 205 V HA 0.656 4.776 4.120 -0.000 0.000 0.288 205 V C 0.569 176.526 176.094 -0.229 0.000 1.502 205 V CA 0.121 62.257 62.300 -0.273 0.000 1.026 205 V CB -0.020 31.400 31.823 -0.671 0.000 0.840 205 V HN 0.074 nan 8.190 nan 0.000 0.437 206 A N 0.044 122.745 122.820 -0.199 0.000 2.386 206 A HA 0.725 5.045 4.320 -0.000 0.000 0.311 206 A C 0.101 177.716 177.584 0.052 0.000 1.068 206 A CA -0.143 51.818 52.037 -0.127 0.000 0.743 206 A CB 1.489 20.341 19.000 -0.247 0.000 1.258 206 A HN 0.105 nan 8.150 nan 0.000 0.429 207 D N 0.341 120.776 120.400 0.057 0.000 2.305 207 D HA 0.075 4.715 4.640 -0.000 0.000 0.206 207 D C 0.256 176.656 176.300 0.166 0.000 0.974 207 D CA 1.289 55.351 54.000 0.104 0.000 0.871 207 D CB 0.469 41.295 40.800 0.044 0.000 0.947 207 D HN 0.531 nan 8.370 nan 0.000 0.516 208 K N 0.346 120.823 120.400 0.129 0.000 2.498 208 K HA 0.431 4.751 4.320 -0.000 0.000 0.254 208 K C -1.786 174.859 176.600 0.075 0.000 0.933 208 K CA -0.524 55.854 56.287 0.151 0.000 0.806 208 K CB 2.766 35.310 32.500 0.074 0.000 1.301 208 K HN -0.326 nan 8.250 nan 0.000 0.432 209 V N 5.312 125.304 119.914 0.130 0.000 2.531 209 V HA 0.494 4.614 4.120 -0.000 0.000 0.301 209 V C -0.521 175.755 176.094 0.303 0.000 1.034 209 V CA -0.760 61.592 62.300 0.088 0.000 0.865 209 V CB 1.589 33.340 31.823 -0.120 0.000 0.995 209 V HN 0.636 nan 8.190 nan 0.000 0.424 210 I N 5.025 125.748 120.570 0.255 0.000 2.389 210 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 210 I C -0.700 175.617 176.117 0.335 0.000 0.999 210 I CA -0.832 60.648 61.300 0.301 0.000 1.129 210 I CB 2.018 40.128 38.000 0.184 0.000 1.288 210 I HN 0.254 nan 8.210 nan 0.000 0.444 211 V N 4.990 125.172 119.914 0.446 0.000 2.378 211 V HA 0.377 4.497 4.120 -0.000 0.000 0.288 211 V C 0.015 176.234 176.094 0.207 0.000 1.016 211 V CA -0.395 62.062 62.300 0.261 0.000 0.840 211 V CB 1.664 33.540 31.823 0.088 0.000 0.994 211 V HN 0.725 nan 8.190 nan 0.000 0.431 212 T N 3.627 118.260 114.554 0.132 0.000 2.771 212 T HA 0.601 4.951 4.350 -0.000 0.000 0.281 212 T C -0.222 174.516 174.700 0.063 0.000 0.982 212 T CA -0.364 61.798 62.100 0.105 0.000 0.978 212 T CB 1.410 70.323 68.868 0.075 0.000 0.930 212 T HN 0.640 nan 8.240 nan 0.000 0.447 213 S N 1.982 117.726 115.700 0.073 0.000 2.536 213 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 213 S C -1.627 173.018 174.600 0.075 0.000 1.134 213 S CA -0.857 57.370 58.200 0.044 0.000 0.897 213 S CB 1.331 64.535 63.200 0.007 0.000 1.094 213 S HN 0.584 nan 8.310 nan 0.000 0.473 214 K N 2.879 123.311 120.400 0.053 0.000 2.463 214 K HA 0.465 4.785 4.320 -0.000 0.000 0.255 214 K C -1.476 175.170 176.600 0.077 0.000 0.942 214 K CA -0.538 55.793 56.287 0.073 0.000 0.814 214 K CB 0.800 33.323 32.500 0.038 0.000 1.122 214 K HN 0.744 nan 8.250 nan 0.000 0.425 215 H N 3.582 122.652 119.070 -0.001 0.000 2.529 215 H HA 0.355 4.911 4.556 -0.000 0.000 0.348 215 H C 0.067 175.390 175.328 -0.008 0.000 1.152 215 H CA -0.378 55.659 56.048 -0.018 0.000 1.202 215 H CB 1.613 31.357 29.762 -0.030 0.000 1.562 215 H HN 0.675 nan 8.280 nan 0.000 0.515 216 N N 2.450 121.173 118.700 0.039 0.000 2.258 216 N HA -0.161 4.579 4.740 -0.000 0.000 0.187 216 N C 0.387 176.016 175.510 0.200 0.000 1.012 216 N CA 0.850 53.952 53.050 0.087 0.000 0.870 216 N CB 0.132 38.608 38.487 -0.019 0.000 0.977 216 N HN 0.529 nan 8.380 nan 0.000 0.434 217 N N 0.394 119.340 118.700 0.410 0.000 2.268 217 N HA 0.037 4.777 4.740 -0.000 0.000 0.204 217 N C -0.567 174.969 175.510 0.043 0.000 1.124 217 N CA 0.212 53.348 53.050 0.142 0.000 0.838 217 N CB 0.598 39.111 38.487 0.044 0.000 0.994 217 N HN 0.233 nan 8.380 nan 0.000 0.489 218 D N -1.451 118.997 120.400 0.080 0.000 2.692 218 D HA 0.176 4.816 4.640 -0.000 0.000 0.303 218 D C -0.635 175.738 176.300 0.121 0.000 1.278 218 D CA -0.320 53.720 54.000 0.066 0.000 0.852 218 D CB 0.940 41.738 40.800 -0.002 0.000 1.375 218 D HN 0.031 nan 8.370 nan 0.000 0.453 219 T N -1.629 113.031 114.554 0.176 0.000 2.847 219 T HA 0.414 4.764 4.350 -0.000 0.000 0.279 219 T C 0.353 175.185 174.700 0.220 0.000 0.984 219 T CA -0.657 61.529 62.100 0.145 0.000 0.988 219 T CB 0.787 69.699 68.868 0.073 0.000 1.040 219 T HN 0.356 nan 8.240 nan 0.000 0.528 220 Q N 0.732 120.585 119.800 0.087 0.000 2.311 220 Q HA 0.207 4.547 4.340 -0.000 0.000 0.272 220 Q C -1.081 174.928 176.000 0.016 0.000 1.012 220 Q CA 0.111 55.967 55.803 0.089 0.000 0.891 220 Q CB 0.161 28.913 28.738 0.023 0.000 1.201 220 Q HN 0.779 nan 8.270 nan 0.000 0.391 221 H N 2.123 121.222 119.070 0.049 0.000 2.855 221 H HA 0.586 5.142 4.556 -0.000 0.000 0.363 221 H C -0.935 174.449 175.328 0.094 0.000 1.185 221 H CA -0.606 55.484 56.048 0.070 0.000 1.174 221 H CB 1.420 31.231 29.762 0.082 0.000 1.857 221 H HN 0.544 nan 8.280 nan 0.000 0.565 222 I N 1.051 121.767 120.570 0.244 0.000 2.466 222 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 222 I C -1.235 175.068 176.117 0.310 0.000 1.026 222 I CA -0.590 60.846 61.300 0.226 0.000 1.078 222 I CB 1.733 39.816 38.000 0.139 0.000 1.249 222 I HN 0.458 nan 8.210 nan 0.000 0.429 223 W N 7.398 128.770 121.300 0.119 0.000 2.606 223 W HA 0.587 5.247 4.660 -0.000 0.000 0.332 223 W C -0.908 175.703 176.519 0.153 0.000 1.052 223 W CA -0.301 57.131 57.345 0.145 0.000 1.223 223 W CB 1.365 30.882 29.460 0.096 0.000 1.383 223 W HN 0.465 nan 8.180 nan 0.000 0.524 224 E N 4.349 124.316 120.200 -0.389 0.000 2.308 224 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 224 E C -1.799 174.340 176.600 -0.768 0.000 0.890 224 E CA -0.614 55.551 56.400 -0.391 0.000 0.754 224 E CB 2.128 31.755 29.700 -0.122 0.000 1.207 224 E HN 0.323 nan 8.360 nan 0.000 0.426 225 S N 2.173 117.562 115.700 -0.518 0.000 2.547 225 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 225 S C -1.276 173.374 174.600 0.083 0.000 1.150 225 S CA -0.494 57.544 58.200 -0.269 0.000 0.850 225 S CB 1.263 64.263 63.200 -0.333 0.000 1.118 225 S HN 0.667 nan 8.310 nan 0.000 0.461 226 D N 1.578 121.985 120.400 0.013 0.000 2.462 226 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 226 D C 0.727 176.870 176.300 -0.261 0.000 1.173 226 D CA 0.625 54.633 54.000 0.012 0.000 0.831 226 D CB 0.380 41.170 40.800 -0.017 0.000 1.001 226 D HN 0.608 nan 8.370 nan 0.000 0.499 227 S N -0.551 114.867 115.700 -0.469 0.000 1.762 227 S HA -0.279 4.191 4.470 -0.000 0.000 0.244 227 S C 0.726 175.203 174.600 -0.205 0.000 0.965 227 S CA 1.457 59.215 58.200 -0.736 0.000 1.348 227 S CB -1.696 60.879 63.200 -1.041 0.000 1.653 227 S HN 0.357 nan 8.310 nan 0.000 0.536 228 N N 1.818 120.447 118.700 -0.119 0.000 2.319 228 N HA 0.236 4.976 4.740 -0.000 0.000 0.189 228 N C 0.562 176.091 175.510 0.033 0.000 1.042 228 N CA 1.226 54.258 53.050 -0.030 0.000 0.879 228 N CB -0.007 38.454 38.487 -0.043 0.000 1.052 228 N HN 0.939 nan 8.380 nan 0.000 0.446 229 E N -0.102 120.100 120.200 0.003 0.000 2.232 229 E HA 0.483 4.833 4.350 -0.000 0.000 0.264 229 E C -1.107 175.509 176.600 0.026 0.000 0.973 229 E CA -0.965 55.432 56.400 -0.005 0.000 0.849 229 E CB 1.575 31.227 29.700 -0.081 0.000 1.198 229 E HN 0.176 nan 8.360 nan 0.000 0.407 230 F N -1.123 118.743 119.950 -0.141 0.000 2.601 230 F HA 0.750 5.277 4.527 -0.000 0.000 0.309 230 F C -1.129 174.507 175.800 -0.274 0.000 1.089 230 F CA -0.809 56.999 58.000 -0.320 0.000 0.940 230 F CB 2.209 41.037 39.000 -0.287 0.000 1.273 230 F HN 0.428 nan 8.300 nan 0.000 0.450 231 S N 1.670 117.215 115.700 -0.258 0.000 2.599 231 S HA 0.875 5.345 4.470 -0.000 0.000 0.287 231 S C -1.860 172.721 174.600 -0.032 0.000 1.105 231 S CA -0.666 57.419 58.200 -0.192 0.000 0.899 231 S CB 2.012 65.115 63.200 -0.160 0.000 1.100 231 S HN 1.085 nan 8.310 nan 0.000 0.482 232 V N 4.821 124.775 119.914 0.067 0.000 2.851 232 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 232 V C -1.592 174.598 176.094 0.160 0.000 1.129 232 V CA -0.621 61.790 62.300 0.186 0.000 0.932 232 V CB 1.509 33.524 31.823 0.319 0.000 1.024 232 V HN 0.865 nan 8.190 nan 0.000 0.426 233 I N 3.437 124.115 120.570 0.181 0.000 3.006 233 I HA 0.917 5.087 4.170 -0.000 0.000 0.306 233 I C -0.106 176.052 176.117 0.068 0.000 1.250 233 I CA -1.088 60.286 61.300 0.124 0.000 0.996 233 I CB 2.097 40.126 38.000 0.048 0.000 1.261 233 I HN 0.777 nan 8.210 nan 0.000 0.442 234 A N 2.316 125.072 122.820 -0.107 0.000 2.440 234 A HA 0.178 4.498 4.320 -0.000 0.000 0.251 234 A C -0.089 177.368 177.584 -0.212 0.000 1.089 234 A CA -0.011 51.743 52.037 -0.472 0.000 0.779 234 A CB 0.104 18.857 19.000 -0.412 0.000 1.022 234 A HN 0.795 nan 8.150 nan 0.000 0.492 235 D N 2.680 122.962 120.400 -0.198 0.000 2.401 235 D HA 0.148 4.788 4.640 -0.000 0.000 0.254 235 D C -1.372 174.884 176.300 -0.073 0.000 1.192 235 D CA -1.336 52.615 54.000 -0.080 0.000 0.885 235 D CB 1.084 41.855 40.800 -0.047 0.000 1.147 235 D HN 0.197 nan 8.370 nan 0.000 0.478 236 P HA -0.074 nan 4.420 nan 0.000 0.217 236 P C 0.896 178.177 177.300 -0.032 0.000 1.150 236 P CA 0.970 64.048 63.100 -0.037 0.000 0.832 236 P CB 0.226 31.912 31.700 -0.024 0.000 0.787 237 R N -0.784 119.699 120.500 -0.028 0.000 2.357 237 R HA 0.210 4.550 4.340 -0.000 0.000 0.202 237 R C 1.341 177.626 176.300 -0.026 0.000 1.047 237 R CA 0.505 56.590 56.100 -0.025 0.000 1.034 237 R CB -0.814 29.472 30.300 -0.022 0.000 0.875 237 R HN 0.201 nan 8.270 nan 0.000 0.473 238 G N 1.648 110.428 108.800 -0.034 0.000 2.645 238 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.239 238 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.239 238 G C -0.670 174.216 174.900 -0.022 0.000 1.331 238 G CA -0.190 44.892 45.100 -0.031 0.000 0.890 238 G HN 0.418 nan 8.290 nan 0.000 0.572 239 N N 0.966 119.658 118.700 -0.013 0.000 2.421 239 N HA 0.362 5.102 4.740 -0.000 0.000 0.260 239 N C 1.508 177.011 175.510 -0.011 0.000 1.173 239 N CA 1.051 54.097 53.050 -0.006 0.000 0.960 239 N CB 0.417 38.904 38.487 0.001 0.000 1.273 239 N HN 1.017 nan 8.380 nan 0.000 0.497 240 T N 0.115 114.661 114.554 -0.014 0.000 3.001 240 T HA 0.146 4.495 4.350 -0.000 0.000 0.251 240 T C 1.537 176.222 174.700 -0.024 0.000 1.040 240 T CA 0.013 62.100 62.100 -0.020 0.000 0.985 240 T CB -0.110 68.743 68.868 -0.026 0.000 1.011 240 T HN 0.332 nan 8.240 nan 0.000 0.509 241 L N 0.573 121.783 121.223 -0.020 0.000 2.375 241 L HA 0.384 4.724 4.340 -0.000 0.000 0.215 241 L C 2.411 179.262 176.870 -0.032 0.000 1.108 241 L CA 0.781 55.604 54.840 -0.028 0.000 0.830 241 L CB -0.517 41.529 42.059 -0.023 0.000 0.959 241 L HN 0.613 nan 8.230 nan 0.000 0.457 242 G N 0.577 109.364 108.800 -0.023 0.000 3.909 242 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 242 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 242 G C 0.515 175.397 174.900 -0.029 0.000 1.404 242 G CA 0.326 45.411 45.100 -0.025 0.000 0.905 242 G HN 0.335 nan 8.290 nan 0.000 0.589 243 R N -0.012 120.462 120.500 -0.042 0.000 2.644 243 R HA 0.551 4.891 4.340 -0.000 0.000 0.257 243 R C -0.069 176.189 176.300 -0.070 0.000 1.082 243 R CA 0.708 56.774 56.100 -0.058 0.000 0.927 243 R CB 0.785 31.036 30.300 -0.082 0.000 1.258 243 R HN 2.308 nan 8.270 nan 0.000 0.459 244 G N 0.824 109.582 108.800 -0.071 0.000 2.315 244 G HA2 0.089 4.049 3.960 -0.000 0.000 0.296 244 G HA3 0.089 4.049 3.960 -0.000 0.000 0.296 244 G C -1.575 173.294 174.900 -0.053 0.000 1.289 244 G CA -0.398 44.655 45.100 -0.078 0.000 0.996 244 G HN 0.587 nan 8.290 nan 0.000 0.487 245 T N 0.321 114.843 114.554 -0.054 0.000 3.032 245 T HA 0.661 5.011 4.350 -0.000 0.000 0.312 245 T C -0.768 173.923 174.700 -0.015 0.000 1.078 245 T CA -0.256 61.822 62.100 -0.036 0.000 1.028 245 T CB 1.935 70.766 68.868 -0.062 0.000 1.091 245 T HN 0.735 nan 8.240 nan 0.000 0.457 246 T N 3.951 118.514 114.554 0.015 0.000 2.770 246 T HA 0.501 4.851 4.350 -0.000 0.000 0.283 246 T C -0.115 174.639 174.700 0.091 0.000 0.988 246 T CA -0.663 61.468 62.100 0.052 0.000 0.957 246 T CB 0.337 69.236 68.868 0.051 0.000 0.930 246 T HN 0.363 nan 8.240 nan 0.000 0.443 247 I N 3.893 124.528 120.570 0.108 0.000 2.312 247 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 247 I C 0.525 176.736 176.117 0.156 0.000 1.008 247 I CA -0.434 60.945 61.300 0.131 0.000 1.226 247 I CB 0.791 38.861 38.000 0.118 0.000 1.371 247 I HN 0.514 nan 8.210 nan 0.000 0.468 248 T N 7.748 122.403 114.554 0.167 0.000 2.770 248 T HA 0.563 4.913 4.350 -0.000 0.000 0.283 248 T C 0.120 174.837 174.700 0.028 0.000 0.988 248 T CA -0.430 61.757 62.100 0.144 0.000 0.957 248 T CB 1.131 70.148 68.868 0.247 0.000 0.930 248 T HN 0.263 nan 8.240 nan 0.000 0.443 249 L N 3.588 124.771 121.223 -0.067 0.000 2.272 249 L HA 0.490 4.830 4.340 -0.000 0.000 0.289 249 L C -0.148 176.654 176.870 -0.113 0.000 1.032 249 L CA -1.101 53.667 54.840 -0.121 0.000 0.810 249 L CB 1.504 43.449 42.059 -0.190 0.000 1.205 249 L HN 0.354 nan 8.230 nan 0.000 0.422 250 V N 5.377 125.246 119.914 -0.076 0.000 2.299 250 V HA 0.175 4.294 4.120 -0.000 0.000 0.255 250 V C 0.657 176.714 176.094 -0.061 0.000 1.100 250 V CA -0.377 61.894 62.300 -0.049 0.000 0.938 250 V CB 0.357 32.174 31.823 -0.010 0.000 1.139 250 V HN 0.544 nan 8.190 nan 0.000 0.490 251 L N 4.334 125.514 121.223 -0.072 0.000 2.514 251 L HA 0.149 4.489 4.340 -0.000 0.000 0.280 251 L C 0.900 177.750 176.870 -0.034 0.000 1.223 251 L CA 0.168 54.966 54.840 -0.070 0.000 0.864 251 L CB 0.219 42.255 42.059 -0.039 0.000 1.118 251 L HN 0.535 nan 8.230 nan 0.000 0.494 252 K N 1.791 122.172 120.400 -0.032 0.000 2.326 252 K HA 0.098 4.418 4.320 -0.000 0.000 0.275 252 K C 1.315 177.915 176.600 -0.001 0.000 1.018 252 K CA 0.386 56.667 56.287 -0.010 0.000 0.962 252 K CB 0.843 33.340 32.500 -0.005 0.000 0.953 252 K HN 0.686 nan 8.250 nan 0.000 0.475 253 E N 3.054 123.254 120.200 0.001 0.000 2.108 253 E HA -0.276 4.074 4.350 -0.000 0.000 0.203 253 E C 1.500 178.100 176.600 -0.001 0.000 1.022 253 E CA 2.180 58.581 56.400 0.001 0.000 0.823 253 E CB -0.803 28.898 29.700 0.002 0.000 0.744 253 E HN 0.827 nan 8.360 nan 0.000 0.456 254 E N -0.167 120.034 120.200 0.002 0.000 2.478 254 E HA 0.230 4.580 4.350 -0.000 0.000 0.198 254 E C 1.639 178.234 176.600 -0.008 0.000 1.046 254 E CA 0.922 57.321 56.400 -0.001 0.000 0.870 254 E CB 0.057 29.762 29.700 0.009 0.000 0.818 254 E HN 0.557 nan 8.360 nan 0.000 0.527 255 A N 1.402 124.228 122.820 0.011 0.000 2.430 255 A HA 0.133 4.453 4.320 -0.000 0.000 0.243 255 A C 1.947 179.548 177.584 0.028 0.000 1.254 255 A CA 0.334 52.401 52.037 0.049 0.000 0.914 255 A CB -0.134 18.952 19.000 0.145 0.000 0.998 255 A HN 0.287 nan 8.150 nan 0.000 0.515 256 S N -0.761 114.933 115.700 -0.009 0.000 2.493 256 S HA -0.104 4.366 4.470 -0.000 0.000 0.243 256 S C 1.384 175.964 174.600 -0.032 0.000 0.991 256 S CA 1.454 59.654 58.200 0.000 0.000 0.957 256 S CB -0.959 62.239 63.200 -0.003 0.000 0.756 256 S HN 0.702 nan 8.310 nan 0.000 0.521 257 D N 0.455 120.766 120.400 -0.148 0.000 2.218 257 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 257 D C 1.554 177.740 176.300 -0.190 0.000 0.976 257 D CA 1.179 55.051 54.000 -0.212 0.000 0.853 257 D CB -1.026 39.570 40.800 -0.340 0.000 0.939 257 D HN 0.662 nan 8.370 nan 0.000 0.481 258 Y N 0.105 120.454 120.300 0.080 0.000 2.439 258 Y HA 0.161 4.711 4.550 -0.000 0.000 0.292 258 Y C 2.393 178.360 175.900 0.113 0.000 1.130 258 Y CA 0.228 58.402 58.100 0.124 0.000 1.254 258 Y CB -0.230 38.333 38.460 0.171 0.000 1.000 258 Y HN 0.181 nan 8.280 nan 0.000 0.554 259 L N -0.349 120.987 121.223 0.189 0.000 2.362 259 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 259 L C 0.662 177.617 176.870 0.141 0.000 1.134 259 L CA 0.514 55.445 54.840 0.151 0.000 0.807 259 L CB -0.339 41.779 42.059 0.099 0.000 0.927 259 L HN 0.048 nan 8.230 nan 0.000 0.447 260 E N 0.944 121.213 120.200 0.115 0.000 2.366 260 E HA -0.025 4.325 4.350 -0.000 0.000 0.266 260 E C 0.976 177.648 176.600 0.121 0.000 1.015 260 E CA -0.105 56.355 56.400 0.099 0.000 0.906 260 E CB 1.228 30.963 29.700 0.059 0.000 0.979 260 E HN -0.044 nan 8.360 nan 0.000 0.443 261 L N 3.797 125.090 121.223 0.117 0.000 1.951 261 L HA -0.277 4.063 4.340 -0.000 0.000 0.222 261 L C 1.337 178.259 176.870 0.086 0.000 1.078 261 L CA 2.136 57.041 54.840 0.109 0.000 0.778 261 L CB -0.979 41.117 42.059 0.063 0.000 0.893 261 L HN 0.551 nan 8.230 nan 0.000 0.436 262 D N -1.488 118.944 120.400 0.054 0.000 2.190 262 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 262 D C 2.039 178.380 176.300 0.068 0.000 0.992 262 D CA 1.602 55.628 54.000 0.044 0.000 0.854 262 D CB -0.024 40.790 40.800 0.023 0.000 0.936 262 D HN 0.380 nan 8.370 nan 0.000 0.462 263 T N 0.236 114.842 114.554 0.086 0.000 2.737 263 T HA -0.134 4.216 4.350 -0.000 0.000 0.265 263 T C 1.907 176.705 174.700 0.165 0.000 1.038 263 T CA 0.518 62.688 62.100 0.116 0.000 1.144 263 T CB -0.262 68.673 68.868 0.112 0.000 0.866 263 T HN 0.079 nan 8.240 nan 0.000 0.434 264 I N 1.175 121.855 120.570 0.182 0.000 2.226 264 I HA -0.099 4.071 4.170 -0.000 0.000 0.245 264 I C 2.125 178.328 176.117 0.144 0.000 1.100 264 I CA 1.475 62.892 61.300 0.194 0.000 1.374 264 I CB -0.251 37.876 38.000 0.212 0.000 1.057 264 I HN 0.098 nan 8.210 nan 0.000 0.413 265 K N 0.195 120.667 120.400 0.119 0.000 2.009 265 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 265 K C 1.951 178.592 176.600 0.068 0.000 1.049 265 K CA 1.840 58.181 56.287 0.089 0.000 0.929 265 K CB -0.453 32.085 32.500 0.063 0.000 0.714 265 K HN 0.319 nan 8.250 nan 0.000 0.440 266 N N 1.163 119.902 118.700 0.065 0.000 2.069 266 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 266 N C 1.840 177.384 175.510 0.056 0.000 1.031 266 N CA 1.128 54.206 53.050 0.046 0.000 0.852 266 N CB -0.404 38.113 38.487 0.050 0.000 1.018 266 N HN 0.092 nan 8.380 nan 0.000 0.423 267 L N -0.036 121.253 121.223 0.110 0.000 2.046 267 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 267 L C 2.133 179.104 176.870 0.167 0.000 1.077 267 L CA 0.753 55.689 54.840 0.160 0.000 0.747 267 L CB -0.413 41.751 42.059 0.174 0.000 0.896 267 L HN 0.025 nan 8.230 nan 0.000 0.432 268 V N 0.279 120.256 119.914 0.106 0.000 2.261 268 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 268 V C 3.098 179.222 176.094 0.050 0.000 1.047 268 V CA 2.489 64.839 62.300 0.084 0.000 1.015 268 V CB -1.048 30.817 31.823 0.070 0.000 0.642 268 V HN 0.549 nan 8.190 nan 0.000 0.446 269 K N 0.451 120.858 120.400 0.012 0.000 2.063 269 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 269 K C 2.160 178.707 176.600 -0.089 0.000 1.048 269 K CA 2.220 58.483 56.287 -0.040 0.000 0.928 269 K CB -0.803 31.672 32.500 -0.042 0.000 0.713 269 K HN 0.570 nan 8.250 nan 0.000 0.442 270 K N -1.443 118.887 120.400 -0.116 0.000 2.281 270 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 270 K C 0.381 176.667 176.600 -0.523 0.000 1.046 270 K CA 1.672 57.762 56.287 -0.328 0.000 0.938 270 K CB -0.154 32.101 32.500 -0.408 0.000 0.737 270 K HN 0.653 nan 8.250 nan 0.000 0.458 271 Y N -1.010 119.263 120.300 -0.045 0.000 2.738 271 Y HA 0.150 4.700 4.550 -0.000 0.000 0.249 271 Y C 0.615 176.494 175.900 -0.035 0.000 1.157 271 Y CA -0.403 57.676 58.100 -0.035 0.000 1.189 271 Y CB 1.197 39.626 38.460 -0.052 0.000 1.262 271 Y HN 0.090 nan 8.280 nan 0.000 0.554 272 S N -1.791 113.931 115.700 0.037 0.000 2.749 272 S HA 0.024 4.494 4.470 -0.000 0.000 0.246 272 S C 1.376 175.923 174.600 -0.088 0.000 1.023 272 S CA -0.336 57.866 58.200 0.003 0.000 1.012 272 S CB 0.255 63.450 63.200 -0.008 0.000 0.942 272 S HN 0.465 nan 8.310 nan 0.000 0.531 273 Q N 0.851 120.539 119.800 -0.187 0.000 2.124 273 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 273 Q C 0.165 175.831 176.000 -0.557 0.000 0.977 273 Q CA 1.605 57.145 55.803 -0.438 0.000 0.850 273 Q CB -0.137 28.206 28.738 -0.659 0.000 0.901 273 Q HN 0.654 nan 8.270 nan 0.000 0.429 274 F N -0.209 119.734 119.950 -0.011 0.000 2.647 274 F HA 0.316 4.843 4.527 -0.000 0.000 0.300 274 F C -0.303 175.487 175.800 -0.017 0.000 1.106 274 F CA -0.691 57.298 58.000 -0.018 0.000 1.313 274 F CB 0.482 39.477 39.000 -0.010 0.000 1.007 274 F HN -0.023 nan 8.300 nan 0.000 0.536 275 I N 1.228 121.855 120.570 0.096 0.000 2.441 275 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 275 I C 1.150 177.260 176.117 -0.011 0.000 1.049 275 I CA -0.054 61.298 61.300 0.087 0.000 1.381 275 I CB 0.509 38.570 38.000 0.101 0.000 1.409 275 I HN 0.064 nan 8.210 nan 0.000 0.523 276 N N 6.615 125.243 118.700 -0.120 0.000 2.485 276 N HA 0.066 4.806 4.740 -0.000 0.000 0.199 276 N C -0.975 173.970 175.510 -0.943 0.000 1.236 276 N CA 0.474 53.226 53.050 -0.497 0.000 0.852 276 N CB -0.187 37.918 38.487 -0.636 0.000 1.018 276 N HN 0.309 nan 8.380 nan 0.000 0.457 277 F N -0.380 119.557 119.950 -0.022 0.000 2.631 277 F HA 0.413 4.940 4.527 -0.000 0.000 0.308 277 F C -2.362 173.391 175.800 -0.078 0.000 1.097 277 F CA -2.464 55.515 58.000 -0.035 0.000 0.952 277 F CB 1.507 40.491 39.000 -0.027 0.000 1.307 277 F HN -0.270 nan 8.300 nan 0.000 0.450 278 P HA 0.336 nan 4.420 nan 0.000 0.271 278 P C -0.849 176.285 177.300 -0.278 0.000 1.218 278 P CA 0.110 63.104 63.100 -0.176 0.000 0.780 278 P CB 0.671 32.276 31.700 -0.159 0.000 0.901 279 I N 3.121 123.419 120.570 -0.454 0.000 2.447 279 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 279 I C -0.572 175.300 176.117 -0.408 0.000 1.023 279 I CA -0.711 60.414 61.300 -0.292 0.000 1.083 279 I CB 1.244 39.184 38.000 -0.100 0.000 1.245 279 I HN 0.318 nan 8.210 nan 0.000 0.434 280 Y N 4.671 125.026 120.300 0.090 0.000 2.621 280 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 280 Y C -0.167 175.959 175.900 0.377 0.000 1.074 280 Y CA -1.134 57.102 58.100 0.227 0.000 1.149 280 Y CB 1.832 40.455 38.460 0.273 0.000 1.302 280 Y HN 0.096 nan 8.280 nan 0.000 0.501 281 V N 0.774 121.088 119.914 0.667 0.000 2.569 281 V HA 0.063 4.183 4.120 -0.000 0.000 0.301 281 V C -0.991 175.454 176.094 0.585 0.000 1.044 281 V CA -1.234 61.417 62.300 0.585 0.000 0.874 281 V CB 1.795 33.815 31.823 0.328 0.000 1.002 281 V HN 0.879 nan 8.190 nan 0.000 0.424 282 W N 5.527 126.992 121.300 0.276 0.000 2.838 282 W HA 0.172 4.832 4.660 -0.000 0.000 0.412 282 W C 0.330 176.922 176.519 0.122 0.000 1.236 282 W CA 0.743 57.974 57.345 -0.189 0.000 1.501 282 W CB 0.669 29.878 29.460 -0.418 0.000 1.617 282 W HN 0.673 nan 8.180 nan 0.000 0.496 283 S N 3.415 118.938 115.700 -0.295 0.000 2.748 283 S HA 0.685 5.155 4.470 -0.000 0.000 0.299 283 S C -0.115 173.826 174.600 -1.099 0.000 1.119 283 S CA -0.168 57.739 58.200 -0.489 0.000 0.997 283 S CB 1.611 64.645 63.200 -0.276 0.000 1.223 283 S HN 0.467 nan 8.310 nan 0.000 0.541 284 S N -0.664 114.288 115.700 -1.247 0.000 2.697 284 S HA 0.992 5.462 4.470 -0.000 0.000 0.289 284 S C -0.669 173.489 174.600 -0.737 0.000 1.149 284 S CA -0.283 57.046 58.200 -1.452 0.000 0.850 284 S CB 1.139 62.916 63.200 -2.371 0.000 1.151 284 S HN 1.204 nan 8.310 nan 0.000 0.491 285 K N -0.140 119.919 120.400 -0.568 0.000 2.617 285 K HA 0.757 5.077 4.320 -0.000 0.000 0.293 285 K C -0.164 176.296 176.600 -0.234 0.000 1.034 285 K CA -0.548 55.546 56.287 -0.322 0.000 0.884 285 K CB 0.287 32.641 32.500 -0.245 0.000 1.541 285 K HN 0.874 nan 8.250 nan 0.000 0.409 330 V N 1.243 121.100 119.914 -0.095 0.000 2.713 330 V HA 0.944 5.064 4.120 -0.000 0.000 0.307 330 V C -1.008 174.912 176.094 -0.291 0.000 1.052 330 V CA -1.009 61.243 62.300 -0.079 0.000 0.967 330 V CB 1.201 32.966 31.823 -0.098 0.000 1.019 330 V HN 0.883 nan 8.190 nan 0.000 0.459 331 W N 2.584 123.707 121.300 -0.295 0.000 2.739 331 W HA 0.684 5.344 4.660 -0.000 0.000 0.331 331 W C -0.612 175.351 176.519 -0.926 0.000 1.049 331 W CA -0.032 56.929 57.345 -0.641 0.000 1.234 331 W CB 2.200 31.305 29.460 -0.591 0.000 1.404 331 W HN 0.899 nan 8.180 nan 0.000 0.477 332 D N 0.502 120.231 120.400 -1.118 0.000 2.725 332 D HA 0.321 4.961 4.640 -0.000 0.000 0.292 332 D C -1.685 174.228 176.300 -0.645 0.000 1.288 332 D CA -0.764 52.698 54.000 -0.897 0.000 0.784 332 D CB 0.880 41.541 40.800 -0.233 0.000 1.308 332 D HN 0.214 nan 8.370 nan 0.000 0.429 333 W N 1.187 122.555 121.300 0.113 0.000 2.190 333 W HA 0.366 5.026 4.660 -0.000 0.000 0.330 333 W C 0.490 177.085 176.519 0.126 0.000 1.299 333 W CA -0.133 57.337 57.345 0.208 0.000 1.215 333 W CB 0.531 30.036 29.460 0.075 0.000 1.147 333 W HN 0.179 nan 8.180 nan 0.000 0.563 334 E N 3.266 123.751 120.200 0.475 0.000 2.185 334 E HA 0.239 4.589 4.350 -0.000 0.000 0.261 334 E C -1.069 175.790 176.600 0.431 0.000 0.879 334 E CA -1.164 55.437 56.400 0.334 0.000 0.756 334 E CB 1.155 30.933 29.700 0.130 0.000 1.152 334 E HN 0.389 nan 8.360 nan 0.000 0.416 335 L N 4.277 125.745 121.223 0.407 0.000 2.506 335 L HA 0.006 4.346 4.340 -0.000 0.000 0.281 335 L C 0.340 177.213 176.870 0.005 0.000 1.228 335 L CA 0.862 55.755 54.840 0.089 0.000 0.850 335 L CB 0.517 42.617 42.059 0.069 0.000 1.110 335 L HN 0.814 nan 8.230 nan 0.000 0.496 336 M N 2.705 122.244 119.600 -0.101 0.000 2.260 336 M HA 0.234 4.714 4.480 -0.000 0.000 0.326 336 M C -0.472 175.778 176.300 -0.084 0.000 0.930 336 M CA 0.009 55.276 55.300 -0.054 0.000 1.051 336 M CB -0.677 31.910 32.600 -0.021 0.000 1.748 336 M HN 0.823 nan 8.290 nan 0.000 0.606 337 N N 0.000 118.626 118.700 -0.123 0.000 1.763 337 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 337 N CA 0.000 52.980 53.050 -0.117 0.000 0.885 337 N CB 0.000 38.415 38.487 -0.120 0.000 1.341 337 N HN 0.000 nan 8.380 nan 0.000 0.667