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 3lqa_1_G DATA FIRST_RESID 85 DATA SEQUENCE LENVIENFNM WKNDMVDQMH QDIISLWDQS LKPcVKLTPX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXNT STIAQAcPKV SFDPIPIHYc APAGYAILKc NDKTFNGIGP DATA SEQUENCE cNNVSTVQcT HGIKPVVSTQ LLLNGSLAEE EVVIRSENIS NNVKTIIVHL DATA SEQUENCE TESVNITcIG XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG HcNINEKAWN DATA SEQUENCE ETLKKVVEKL VKYFPNKTIE FAPPVGGDLE ITTHSFNcGG EFFYcNTTKL DATA SEQUENCE FNSIHNSXXX XXXXXXXXXX XXXXXXXXIT LPcRIRQIIN MWQEVGRAMY DATA SEQUENCE APPSKGNITc ISDITGLLLT RDGGENKTEN NDTEIFRPGG GDMKDNWRSE DATA SEQUENCE LYKYKVVEI 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 85 L HA 0.000 nan 4.340 nan 0.000 0.249 85 L C 0.000 176.886 176.870 0.027 0.000 1.165 85 L CA 0.000 54.856 54.840 0.027 0.000 0.813 85 L CB 0.000 42.075 42.059 0.027 0.000 0.961 86 E N 1.601 121.816 120.200 0.024 0.000 2.374 86 E HA 0.212 4.561 4.350 -0.001 0.000 0.260 86 E C 0.262 176.878 176.600 0.028 0.000 1.101 86 E CA -0.379 56.035 56.400 0.023 0.000 0.907 86 E CB 0.597 30.307 29.700 0.018 0.000 1.014 86 E HN 0.291 nan 8.360 nan 0.000 0.427 87 N N 1.254 119.971 118.700 0.028 0.000 2.475 87 N HA 0.159 4.899 4.740 -0.001 0.000 0.267 87 N C -0.924 174.603 175.510 0.028 0.000 1.169 87 N CA -0.324 52.745 53.050 0.033 0.000 0.947 87 N CB 1.070 39.576 38.487 0.032 0.000 1.061 87 N HN 0.228 nan 8.380 nan 0.000 0.466 88 V N 2.486 122.419 119.914 0.031 0.000 3.087 88 V HA 0.559 4.679 4.120 -0.001 0.000 0.306 88 V C -1.388 174.721 176.094 0.025 0.000 1.187 88 V CA -1.016 61.297 62.300 0.021 0.000 0.999 88 V CB 1.955 33.783 31.823 0.009 0.000 1.049 88 V HN 0.674 nan 8.190 nan 0.000 0.431 89 I N 5.212 125.793 120.570 0.018 0.000 2.389 89 I HA 0.636 4.805 4.170 -0.001 0.000 0.288 89 I C -0.480 175.635 176.117 -0.004 0.000 0.999 89 I CA -0.406 60.909 61.300 0.025 0.000 1.129 89 I CB 1.713 39.741 38.000 0.046 0.000 1.288 89 I HN 0.573 nan 8.210 nan 0.000 0.444 90 E N 4.866 125.045 120.200 -0.035 0.000 2.336 90 E HA 0.472 4.821 4.350 -0.001 0.000 0.267 90 E C -1.252 175.304 176.600 -0.073 0.000 0.906 90 E CA -0.910 55.422 56.400 -0.113 0.000 0.781 90 E CB 2.539 32.062 29.700 -0.295 0.000 1.261 90 E HN 0.512 nan 8.360 nan 0.000 0.436 91 N N 0.732 119.392 118.700 -0.068 0.000 2.399 91 N HA 0.453 5.192 4.740 -0.001 0.000 0.295 91 N C -1.131 174.403 175.510 0.040 0.000 1.048 91 N CA -0.337 52.763 53.050 0.084 0.000 0.886 91 N CB 1.061 39.609 38.487 0.100 0.000 1.185 91 N HN 0.125 nan 8.380 nan 0.000 0.487 92 F N 1.007 121.102 119.950 0.242 0.000 2.495 92 F HA 0.379 4.905 4.527 -0.001 0.000 0.327 92 F C 0.216 176.186 175.800 0.283 0.000 1.103 92 F CA -0.915 57.201 58.000 0.194 0.000 0.949 92 F CB 1.512 40.567 39.000 0.091 0.000 1.142 92 F HN 0.355 nan 8.300 nan 0.000 0.457 93 N N 4.113 123.060 118.700 0.413 0.000 2.504 93 N HA 0.196 4.936 4.740 -0.001 0.000 0.280 93 N C 0.322 175.972 175.510 0.234 0.000 1.052 93 N CA -0.492 52.757 53.050 0.331 0.000 0.887 93 N CB 1.364 40.008 38.487 0.260 0.000 1.323 93 N HN 0.821 nan 8.380 nan 0.000 0.509 94 M N 1.293 120.978 119.600 0.142 0.000 2.296 94 M HA 0.123 4.603 4.480 -0.001 0.000 0.265 94 M C 0.627 176.750 176.300 -0.294 0.000 1.064 94 M CA 0.935 56.166 55.300 -0.116 0.000 1.109 94 M CB -0.132 32.311 32.600 -0.262 0.000 1.396 94 M HN 0.358 nan 8.290 nan 0.000 0.430 95 W N 2.036 123.397 121.300 0.102 0.000 2.388 95 W HA 0.017 4.676 4.660 -0.001 0.000 0.294 95 W C 1.560 178.116 176.519 0.062 0.000 1.212 95 W CA 0.806 58.189 57.345 0.063 0.000 1.271 95 W CB 0.080 29.568 29.460 0.047 0.000 1.126 95 W HN 0.124 nan 8.180 nan 0.000 0.535 96 K N 0.602 121.123 120.400 0.203 0.000 2.570 96 K HA 0.039 4.358 4.320 -0.001 0.000 0.210 96 K C 0.121 176.775 176.600 0.090 0.000 1.048 96 K CA -0.313 56.056 56.287 0.135 0.000 1.167 96 K CB -0.300 32.278 32.500 0.130 0.000 0.892 96 K HN -0.138 nan 8.250 nan 0.000 0.480 97 N N 2.326 121.062 118.700 0.060 0.000 2.431 97 N HA -0.091 4.649 4.740 -0.001 0.000 0.265 97 N C 0.526 176.044 175.510 0.013 0.000 1.184 97 N CA 0.471 53.549 53.050 0.046 0.000 0.943 97 N CB 1.057 39.562 38.487 0.030 0.000 1.080 97 N HN 0.098 nan 8.380 nan 0.000 0.477 98 D N 4.216 124.621 120.400 0.009 0.000 2.144 98 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 98 D C 1.662 177.908 176.300 -0.091 0.000 0.984 98 D CA 1.450 55.437 54.000 -0.022 0.000 0.834 98 D CB 0.191 40.986 40.800 -0.008 0.000 0.955 98 D HN 0.638 nan 8.370 nan 0.000 0.465 99 M N 0.019 119.536 119.600 -0.138 0.000 2.159 99 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 99 M C 2.416 178.570 176.300 -0.244 0.000 1.063 99 M CA 1.428 56.535 55.300 -0.322 0.000 1.110 99 M CB -0.292 32.101 32.600 -0.346 0.000 1.374 99 M HN 0.075 nan 8.290 nan 0.000 0.411 100 V N -1.721 118.136 119.914 -0.095 0.000 2.407 100 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 100 V C 1.531 177.637 176.094 0.020 0.000 1.055 100 V CA 2.153 64.452 62.300 -0.003 0.000 1.049 100 V CB -0.957 30.899 31.823 0.054 0.000 0.662 100 V HN 0.298 nan 8.190 nan 0.000 0.455 101 D N 0.030 120.426 120.400 -0.008 0.000 2.117 101 D HA -0.186 4.454 4.640 -0.001 0.000 0.197 101 D C 2.179 178.486 176.300 0.012 0.000 0.987 101 D CA 2.017 56.033 54.000 0.028 0.000 0.829 101 D CB -0.338 40.465 40.800 0.004 0.000 0.961 101 D HN 0.627 nan 8.370 nan 0.000 0.460 102 Q N 0.160 119.898 119.800 -0.103 0.000 2.050 102 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 102 Q C 2.034 177.936 176.000 -0.162 0.000 0.980 102 Q CA 1.348 57.054 55.803 -0.161 0.000 0.840 102 Q CB -0.428 28.105 28.738 -0.343 0.000 0.898 102 Q HN 0.185 nan 8.270 nan 0.000 0.424 103 M N -0.717 118.749 119.600 -0.223 0.000 2.117 103 M HA -0.154 4.326 4.480 -0.001 0.000 0.262 103 M C 1.880 177.998 176.300 -0.303 0.000 1.065 103 M CA 2.294 57.451 55.300 -0.239 0.000 1.114 103 M CB -0.700 31.772 32.600 -0.213 0.000 1.361 103 M HN 0.512 nan 8.290 nan 0.000 0.408 104 H N -0.394 118.512 119.070 -0.274 0.000 2.353 104 H HA -0.118 4.437 4.556 -0.001 0.000 0.300 104 H C 1.905 177.170 175.328 -0.105 0.000 1.090 104 H CA 2.227 58.163 56.048 -0.185 0.000 1.327 104 H CB -0.014 29.833 29.762 0.141 0.000 1.383 104 H HN 0.440 nan 8.280 nan 0.000 0.508 105 Q N 0.254 120.015 119.800 -0.064 0.000 2.124 105 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 105 Q C 1.771 177.694 176.000 -0.127 0.000 0.977 105 Q CA 1.393 57.130 55.803 -0.111 0.000 0.850 105 Q CB -0.145 28.571 28.738 -0.037 0.000 0.901 105 Q HN 0.639 nan 8.270 nan 0.000 0.429 106 D N 0.479 120.806 120.400 -0.122 0.000 2.117 106 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 106 D C 1.930 178.169 176.300 -0.103 0.000 0.987 106 D CA 0.596 54.542 54.000 -0.089 0.000 0.829 106 D CB -0.050 40.711 40.800 -0.066 0.000 0.961 106 D HN 0.168 nan 8.370 nan 0.000 0.460 107 I N 1.182 121.637 120.570 -0.192 0.000 2.226 107 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 107 I C 2.333 178.512 176.117 0.103 0.000 1.100 107 I CA 0.695 61.937 61.300 -0.097 0.000 1.374 107 I CB -0.777 37.046 38.000 -0.295 0.000 1.057 107 I HN 0.029 nan 8.210 nan 0.000 0.413 108 I N 0.742 121.253 120.570 -0.099 0.000 2.179 108 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 108 I C 2.668 178.762 176.117 -0.039 0.000 1.088 108 I CA 1.327 62.502 61.300 -0.208 0.000 1.357 108 I CB -1.379 36.412 38.000 -0.350 0.000 1.051 108 I HN 0.169 nan 8.210 nan 0.000 0.409 109 S N 1.009 116.691 115.700 -0.030 0.000 2.382 109 S HA -0.171 4.299 4.470 -0.001 0.000 0.228 109 S C 1.985 176.622 174.600 0.062 0.000 1.027 109 S CA 1.083 59.291 58.200 0.013 0.000 0.991 109 S CB -0.518 62.682 63.200 -0.001 0.000 0.823 109 S HN 0.347 nan 8.310 nan 0.000 0.469 110 L N 0.481 121.742 121.223 0.064 0.000 2.046 110 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 110 L C 1.836 178.730 176.870 0.039 0.000 1.077 110 L CA 1.670 56.528 54.840 0.030 0.000 0.747 110 L CB -0.763 41.264 42.059 -0.053 0.000 0.896 110 L HN 0.357 nan 8.230 nan 0.000 0.432 111 W N 0.196 121.433 121.300 -0.104 0.000 2.342 111 W HA -0.217 4.443 4.660 -0.001 0.000 0.297 111 W C 2.607 179.145 176.519 0.032 0.000 1.213 111 W CA 1.664 58.996 57.345 -0.021 0.000 1.251 111 W CB -0.624 28.896 29.460 0.100 0.000 1.136 111 W HN 0.308 nan 8.180 nan 0.000 0.526 112 D N -0.090 120.446 120.400 0.226 0.000 2.104 112 D HA -0.246 4.393 4.640 -0.001 0.000 0.194 112 D C 2.006 178.387 176.300 0.135 0.000 0.994 112 D CA 1.850 55.940 54.000 0.149 0.000 0.830 112 D CB -0.522 40.321 40.800 0.072 0.000 0.959 112 D HN 0.282 nan 8.370 nan 0.000 0.452 113 Q N -0.119 119.746 119.800 0.109 0.000 2.020 113 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 113 Q C 2.206 178.271 176.000 0.108 0.000 0.982 113 Q CA 1.997 57.857 55.803 0.095 0.000 0.838 113 Q CB -0.320 28.468 28.738 0.083 0.000 0.899 113 Q HN 0.194 nan 8.270 nan 0.000 0.423 114 S N -0.700 115.070 115.700 0.117 0.000 2.368 114 S HA 0.010 4.479 4.470 -0.001 0.000 0.224 114 S C 0.677 175.335 174.600 0.096 0.000 1.029 114 S CA 0.538 58.810 58.200 0.119 0.000 0.988 114 S CB 0.121 63.457 63.200 0.227 0.000 0.838 114 S HN 0.334 nan 8.310 nan 0.000 0.462 115 L N 2.363 123.667 121.223 0.136 0.000 2.388 115 L HA 0.470 4.809 4.340 -0.001 0.000 0.267 115 L C -0.992 176.176 176.870 0.496 0.000 0.995 115 L CA -0.464 54.516 54.840 0.233 0.000 0.864 115 L CB 1.698 43.797 42.059 0.067 0.000 1.216 115 L HN 0.000 nan 8.230 nan 0.000 0.430 116 K N 4.642 125.284 120.400 0.404 0.000 2.263 116 K HA 0.430 4.750 4.320 -0.001 0.000 0.272 116 K C -2.472 174.249 176.600 0.202 0.000 1.033 116 K CA -1.732 54.729 56.287 0.291 0.000 0.884 116 K CB 1.745 34.337 32.500 0.152 0.000 1.107 116 K HN 0.189 nan 8.250 nan 0.000 0.460 117 P HA 0.028 nan 4.420 nan 0.000 0.272 117 P C 0.365 177.518 177.300 -0.245 0.000 1.223 117 P CA -0.324 62.384 63.100 -0.654 0.000 0.784 117 P CB 0.850 31.993 31.700 -0.928 0.000 0.923 118 c N 1.452 119.928 118.600 -0.207 0.000 2.440 118 c HA 0.023 4.592 4.570 -0.001 0.000 0.278 118 c C 1.290 175.320 174.090 -0.100 0.000 1.295 118 c CA 0.355 56.633 56.329 -0.085 0.000 1.738 118 c CB -0.510 41.972 42.510 -0.046 0.000 1.987 118 c HN 0.336 nan 8.230 nan 0.000 0.492 119 V N 1.186 121.008 119.914 -0.154 0.000 2.531 119 V HA 0.376 4.496 4.120 -0.001 0.000 0.301 119 V C -0.608 175.396 176.094 -0.150 0.000 1.034 119 V CA -0.450 61.775 62.300 -0.125 0.000 0.865 119 V CB 1.661 33.428 31.823 -0.093 0.000 0.995 119 V HN 0.307 nan 8.190 nan 0.000 0.424 120 K N 4.929 125.265 120.400 -0.107 0.000 2.270 120 K HA 0.760 5.079 4.320 -0.001 0.000 0.255 120 K C -1.474 175.083 176.600 -0.072 0.000 0.936 120 K CA -0.636 55.591 56.287 -0.099 0.000 0.809 120 K CB 2.475 34.924 32.500 -0.085 0.000 1.131 120 K HN 0.477 nan 8.250 nan 0.000 0.427 121 L N 2.372 123.556 121.223 -0.066 0.000 2.341 121 L HA 0.523 4.862 4.340 -0.001 0.000 0.278 121 L C -0.178 176.663 176.870 -0.048 0.000 1.005 121 L CA -0.592 54.219 54.840 -0.050 0.000 0.818 121 L CB 2.025 44.057 42.059 -0.045 0.000 1.259 121 L HN 0.804 nan 8.230 nan 0.000 0.418 122 T N 0.143 114.672 114.554 -0.041 0.000 2.864 122 T HA 0.711 5.061 4.350 -0.001 0.000 0.299 122 T C -2.910 171.772 174.700 -0.030 0.000 1.166 122 T CA -1.656 60.421 62.100 -0.038 0.000 1.007 122 T CB 2.456 71.297 68.868 -0.044 0.000 1.219 122 T HN 0.243 nan 8.240 nan 0.000 0.506 194 T N 0.452 114.997 114.554 -0.015 0.000 2.824 194 T HA 0.512 4.861 4.350 -0.001 0.000 0.282 194 T C -0.960 173.728 174.700 -0.020 0.000 0.993 194 T CA -0.406 61.683 62.100 -0.019 0.000 0.967 194 T CB 1.184 70.040 68.868 -0.019 0.000 0.960 194 T HN 0.368 nan 8.240 nan 0.000 0.441 195 S N 2.708 118.394 115.700 -0.023 0.000 2.422 195 S HA 0.615 5.085 4.470 -0.001 0.000 0.308 195 S C -0.483 174.100 174.600 -0.028 0.000 1.097 195 S CA -0.377 57.809 58.200 -0.023 0.000 1.099 195 S CB 0.086 63.272 63.200 -0.023 0.000 0.976 195 S HN 0.696 nan 8.310 nan 0.000 0.471 196 T N 5.271 119.810 114.554 -0.026 0.000 2.916 196 T HA 0.569 4.918 4.350 -0.001 0.000 0.298 196 T C -1.301 173.383 174.700 -0.027 0.000 1.031 196 T CA -0.414 61.669 62.100 -0.029 0.000 0.993 196 T CB 1.311 70.161 68.868 -0.030 0.000 1.045 196 T HN 0.576 nan 8.240 nan 0.000 0.454 197 I N 2.580 123.131 120.570 -0.030 0.000 2.498 197 I HA 0.740 4.909 4.170 -0.001 0.000 0.290 197 I C -0.786 175.313 176.117 -0.029 0.000 1.032 197 I CA -0.713 60.572 61.300 -0.026 0.000 1.073 197 I CB 1.378 39.365 38.000 -0.022 0.000 1.251 197 I HN 0.776 nan 8.210 nan 0.000 0.426 198 A N 7.038 129.844 122.820 -0.023 0.000 2.276 198 A HA 0.821 5.141 4.320 -0.001 0.000 0.316 198 A C -0.622 176.954 177.584 -0.015 0.000 1.229 198 A CA -0.308 51.716 52.037 -0.022 0.000 0.851 198 A CB 0.514 19.504 19.000 -0.017 0.000 1.165 198 A HN 0.747 nan 8.150 nan 0.000 0.513 199 Q N 0.445 120.237 119.800 -0.013 0.000 2.495 199 Q HA 0.650 4.989 4.340 -0.001 0.000 0.287 199 Q C -0.604 175.398 176.000 0.004 0.000 1.078 199 Q CA -0.953 54.848 55.803 -0.003 0.000 0.793 199 Q CB 2.441 31.178 28.738 -0.002 0.000 1.459 199 Q HN 0.927 nan 8.270 nan 0.000 0.422 200 A N 0.752 123.579 122.820 0.011 0.000 2.362 200 A HA 0.372 4.691 4.320 -0.001 0.000 0.276 200 A C -0.213 177.388 177.584 0.029 0.000 1.153 200 A CA -0.385 51.663 52.037 0.018 0.000 0.813 200 A CB 0.064 19.075 19.000 0.018 0.000 1.081 200 A HN 0.786 nan 8.150 nan 0.000 0.507 201 c N 4.187 122.811 118.600 0.040 0.000 2.676 201 c HA 0.288 4.858 4.570 -0.001 0.000 0.416 201 c C 0.007 174.137 174.090 0.068 0.000 1.299 201 c CA -0.242 56.126 56.329 0.065 0.000 2.048 201 c CB 0.285 42.854 42.510 0.099 0.000 2.713 201 c HN 0.848 nan 8.230 nan 0.000 0.624 202 P HA -0.047 nan 4.420 nan 0.000 0.222 202 P C 0.032 177.371 177.300 0.064 0.000 1.153 202 P CA 0.924 64.064 63.100 0.066 0.000 0.798 202 P CB -0.002 31.742 31.700 0.072 0.000 0.796 203 K N -0.830 119.622 120.400 0.088 0.000 3.096 203 K HA -0.076 4.244 4.320 -0.001 0.000 0.266 203 K C -0.625 175.999 176.600 0.039 0.000 1.043 203 K CA -0.000 56.329 56.287 0.071 0.000 0.758 203 K CB -2.124 30.408 32.500 0.054 0.000 1.260 203 K HN 0.104 nan 8.250 nan 0.000 0.481 204 V N 1.667 121.605 119.914 0.040 0.000 2.384 204 V HA 0.202 4.321 4.120 -0.001 0.000 0.287 204 V C 0.746 176.835 176.094 -0.010 0.000 1.020 204 V CA -0.452 61.855 62.300 0.012 0.000 0.850 204 V CB 1.659 33.495 31.823 0.022 0.000 0.987 204 V HN 0.411 nan 8.190 nan 0.000 0.436 205 S N 4.813 120.485 115.700 -0.046 0.000 2.593 205 S HA 0.573 5.043 4.470 -0.001 0.000 0.269 205 S C -0.757 173.797 174.600 -0.077 0.000 1.334 205 S CA -0.277 57.874 58.200 -0.082 0.000 1.015 205 S CB 0.875 64.019 63.200 -0.093 0.000 0.912 205 S HN 0.552 nan 8.310 nan 0.000 0.541 206 F N 0.705 120.504 119.950 -0.250 0.000 2.458 206 F HA 0.516 5.042 4.527 -0.001 0.000 0.336 206 F C -1.168 174.515 175.800 -0.196 0.000 1.114 206 F CA -0.806 57.040 58.000 -0.257 0.000 0.987 206 F CB 1.676 40.418 39.000 -0.429 0.000 1.130 206 F HN 0.572 nan 8.300 nan 0.000 0.458 207 D N 7.499 127.535 120.400 -0.605 0.000 2.412 207 D HA 0.236 4.875 4.640 -0.001 0.000 0.276 207 D C -2.282 173.724 176.300 -0.491 0.000 1.196 207 D CA -0.964 52.826 54.000 -0.350 0.000 0.905 207 D CB 0.603 41.251 40.800 -0.254 0.000 1.081 207 D HN 0.268 nan 8.370 nan 0.000 0.502 208 P HA -0.233 nan 4.420 nan 0.000 0.021 208 P C -0.164 177.121 177.300 -0.026 0.000 0.526 208 P CA 0.654 63.811 63.100 0.095 0.000 1.028 208 P CB -0.436 31.356 31.700 0.153 0.000 1.873 209 I N 3.731 124.177 120.570 -0.207 0.000 2.556 209 I HA 0.070 4.239 4.170 -0.001 0.000 0.284 209 I C -1.090 175.067 176.117 0.067 0.000 1.114 209 I CA -1.789 59.460 61.300 -0.085 0.000 1.418 209 I CB 0.321 38.241 38.000 -0.133 0.000 1.394 209 I HN 0.084 nan 8.210 nan 0.000 0.552 210 P HA 0.249 nan 4.420 nan 0.000 0.274 210 P C -0.825 176.399 177.300 -0.126 0.000 1.231 210 P CA -0.242 62.826 63.100 -0.054 0.000 0.790 210 P CB 1.736 33.384 31.700 -0.086 0.000 0.951 211 I N 1.782 122.234 120.570 -0.197 0.000 2.545 211 I HA 0.317 4.486 4.170 -0.001 0.000 0.292 211 I C -0.675 175.257 176.117 -0.307 0.000 1.040 211 I CA -0.845 60.343 61.300 -0.187 0.000 1.068 211 I CB 1.455 39.412 38.000 -0.072 0.000 1.251 211 I HN 0.302 nan 8.210 nan 0.000 0.424 212 H N 6.788 125.853 119.070 -0.009 0.000 2.541 212 H HA 0.228 4.784 4.556 -0.001 0.000 0.316 212 H C -1.577 173.740 175.328 -0.019 0.000 1.043 212 H CA -0.331 55.700 56.048 -0.028 0.000 1.232 212 H CB 1.198 30.934 29.762 -0.043 0.000 1.406 212 H HN 0.572 nan 8.280 nan 0.000 0.469 213 Y N 3.067 123.352 120.300 -0.026 0.000 2.341 213 Y HA 0.278 4.827 4.550 -0.001 0.000 0.340 213 Y C -0.498 175.354 175.900 -0.081 0.000 0.997 213 Y CA -0.482 57.584 58.100 -0.057 0.000 1.149 213 Y CB 0.636 39.044 38.460 -0.087 0.000 1.171 213 Y HN 0.605 nan 8.280 nan 0.000 0.494 214 c N 5.379 123.761 118.600 -0.363 0.000 2.470 214 c HA 0.853 5.422 4.570 -0.001 0.000 0.341 214 c C 0.122 173.956 174.090 -0.426 0.000 1.190 214 c CA -0.580 55.580 56.329 -0.281 0.000 1.904 214 c CB 0.072 42.464 42.510 -0.197 0.000 2.354 214 c HN 1.013 nan 8.230 nan 0.000 0.509 215 A N 5.510 128.198 122.820 -0.220 0.000 2.492 215 A HA 0.486 4.806 4.320 -0.001 0.000 0.254 215 A C -1.834 175.673 177.584 -0.128 0.000 1.091 215 A CA -0.444 51.505 52.037 -0.148 0.000 0.768 215 A CB -0.381 18.616 19.000 -0.006 0.000 1.028 215 A HN 0.822 nan 8.150 nan 0.000 0.498 216 P HA 0.160 nan 4.420 nan 0.000 0.317 216 P C 0.025 177.388 177.300 0.104 0.000 1.427 216 P CA 0.636 63.721 63.100 -0.025 0.000 0.820 216 P CB 0.273 31.960 31.700 -0.021 0.000 1.894 217 A N -0.878 122.050 122.820 0.181 0.000 2.260 217 A HA 0.531 4.851 4.320 -0.001 0.000 0.308 217 A C 0.889 178.505 177.584 0.053 0.000 1.254 217 A CA 0.157 52.251 52.037 0.095 0.000 0.874 217 A CB -0.605 18.425 19.000 0.051 0.000 1.153 217 A HN 0.743 nan 8.150 nan 0.000 0.527 218 G N 0.888 109.679 108.800 -0.014 0.000 2.143 218 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.249 218 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.249 218 G C -0.224 174.562 174.900 -0.190 0.000 0.981 218 G CA 0.756 45.775 45.100 -0.136 0.000 0.665 218 G HN 0.787 nan 8.290 nan 0.000 0.528 219 Y N 0.297 120.593 120.300 -0.008 0.000 2.393 219 Y HA 0.694 5.244 4.550 -0.001 0.000 0.341 219 Y C 0.476 176.378 175.900 0.003 0.000 0.988 219 Y CA -0.249 57.855 58.100 0.007 0.000 1.078 219 Y CB 2.166 40.638 38.460 0.019 0.000 1.203 219 Y HN 0.463 nan 8.280 nan 0.000 0.453 220 A N 3.594 126.522 122.820 0.181 0.000 2.337 220 A HA 0.816 5.135 4.320 -0.001 0.000 0.331 220 A C -1.229 176.423 177.584 0.113 0.000 1.137 220 A CA -0.655 51.446 52.037 0.107 0.000 0.807 220 A CB 0.752 19.797 19.000 0.074 0.000 1.250 220 A HN 0.574 nan 8.150 nan 0.000 0.468 221 I N 1.979 122.597 120.570 0.080 0.000 2.378 221 I HA 0.374 4.543 4.170 -0.001 0.000 0.291 221 I C -0.358 175.833 176.117 0.125 0.000 0.992 221 I CA -0.188 61.160 61.300 0.081 0.000 1.154 221 I CB 0.958 38.939 38.000 -0.031 0.000 1.315 221 I HN 0.510 nan 8.210 nan 0.000 0.448 222 L N 5.807 127.158 121.223 0.212 0.000 2.331 222 L HA 0.544 4.883 4.340 -0.001 0.000 0.275 222 L C 0.102 177.175 176.870 0.337 0.000 1.022 222 L CA -0.855 54.145 54.840 0.267 0.000 0.812 222 L CB 1.853 44.087 42.059 0.291 0.000 1.257 222 L HN 0.475 nan 8.230 nan 0.000 0.435 223 K N 0.705 121.255 120.400 0.250 0.000 2.267 223 K HA 0.452 4.771 4.320 -0.001 0.000 0.246 223 K C -1.284 175.313 176.600 -0.006 0.000 0.954 223 K CA -0.614 55.712 56.287 0.065 0.000 0.824 223 K CB 2.380 34.900 32.500 0.034 0.000 1.167 223 K HN 0.541 nan 8.250 nan 0.000 0.431 224 c N 2.659 121.021 118.600 -0.396 0.000 2.285 224 c HA 0.225 4.795 4.570 -0.001 0.000 0.335 224 c C 1.122 175.101 174.090 -0.185 0.000 1.267 224 c CA -0.482 55.657 56.329 -0.317 0.000 1.762 224 c CB -1.309 40.670 42.510 -0.884 0.000 2.365 224 c HN 0.912 nan 8.230 nan 0.000 0.527 225 N N 2.061 120.739 118.700 -0.036 0.000 2.120 225 N HA -0.088 4.652 4.740 -0.001 0.000 0.188 225 N C -0.069 175.454 175.510 0.022 0.000 1.024 225 N CA 1.085 54.134 53.050 -0.000 0.000 0.852 225 N CB -0.001 38.508 38.487 0.037 0.000 1.003 225 N HN 0.742 nan 8.380 nan 0.000 0.424 226 D N 0.963 121.401 120.400 0.064 0.000 2.488 226 D HA -0.020 4.620 4.640 -0.001 0.000 0.238 226 D C 0.989 177.353 176.300 0.107 0.000 1.138 226 D CA 0.180 54.253 54.000 0.121 0.000 0.873 226 D CB 0.730 41.674 40.800 0.240 0.000 1.183 226 D HN -0.001 nan 8.370 nan 0.000 0.458 227 K N 0.439 120.893 120.400 0.091 0.000 2.097 227 K HA -0.064 4.256 4.320 -0.001 0.000 0.206 227 K C 0.964 177.634 176.600 0.117 0.000 1.049 227 K CA 1.007 57.340 56.287 0.078 0.000 0.933 227 K CB -0.314 32.217 32.500 0.050 0.000 0.717 227 K HN 0.645 nan 8.250 nan 0.000 0.442 228 T N -2.103 112.538 114.554 0.144 0.000 2.876 228 T HA 0.599 4.949 4.350 -0.001 0.000 0.289 228 T C -0.874 173.981 174.700 0.259 0.000 1.014 228 T CA -0.883 61.318 62.100 0.169 0.000 0.986 228 T CB 1.538 70.465 68.868 0.098 0.000 1.021 228 T HN 0.020 nan 8.240 nan 0.000 0.458 229 F N 3.905 123.902 119.950 0.079 0.000 2.574 229 F HA 0.486 5.012 4.527 -0.001 0.000 0.313 229 F C -0.410 175.418 175.800 0.046 0.000 1.130 229 F CA -0.814 57.235 58.000 0.082 0.000 0.936 229 F CB 1.729 40.798 39.000 0.116 0.000 1.219 229 F HN 0.856 nan 8.300 nan 0.000 0.445 230 N N 3.122 121.635 118.700 -0.311 0.000 2.347 230 N HA 0.247 4.986 4.740 -0.001 0.000 0.253 230 N C 1.010 176.402 175.510 -0.196 0.000 1.274 230 N CA 0.077 53.026 53.050 -0.168 0.000 0.941 230 N CB 0.669 39.095 38.487 -0.102 0.000 1.200 230 N HN 0.763 nan 8.380 nan 0.000 0.514 231 G N -0.481 108.340 108.800 0.035 0.000 2.422 231 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.218 231 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.218 231 G C 0.419 175.489 174.900 0.283 0.000 1.146 231 G CA 0.628 45.882 45.100 0.257 0.000 0.769 231 G HN 0.552 nan 8.290 nan 0.000 0.547 232 I N 0.909 121.555 120.570 0.128 0.000 2.389 232 I HA 0.642 4.811 4.170 -0.001 0.000 0.288 232 I C 0.297 176.376 176.117 -0.064 0.000 0.999 232 I CA -0.741 60.643 61.300 0.139 0.000 1.129 232 I CB 0.725 38.809 38.000 0.141 0.000 1.288 232 I HN 0.111 nan 8.210 nan 0.000 0.444 233 G N 7.188 115.963 108.800 -0.042 0.000 2.632 233 G HA2 0.634 4.594 3.960 -0.001 0.000 0.292 233 G HA3 0.634 4.594 3.960 -0.001 0.000 0.292 233 G C -3.444 171.583 174.900 0.213 0.000 1.465 233 G CA -0.899 44.119 45.100 -0.137 0.000 0.824 233 G HN 0.209 nan 8.290 nan 0.000 0.509 234 P HA 0.373 nan 4.420 nan 0.000 0.287 234 P C -0.380 177.149 177.300 0.382 0.000 1.281 234 P CA -0.333 62.905 63.100 0.230 0.000 0.781 234 P CB 1.334 33.109 31.700 0.126 0.000 0.903 235 c N 4.586 123.469 118.600 0.471 0.000 2.265 235 c HA 0.256 4.826 4.570 -0.001 0.000 0.332 235 c C 1.763 176.010 174.090 0.261 0.000 1.248 235 c CA -0.226 56.411 56.329 0.513 0.000 1.727 235 c CB -1.572 41.222 42.510 0.473 0.000 2.348 235 c HN 0.638 nan 8.230 nan 0.000 0.519 236 N N 2.931 121.764 118.700 0.220 0.000 2.120 236 N HA -0.075 4.665 4.740 -0.001 0.000 0.188 236 N C -0.290 175.285 175.510 0.108 0.000 1.024 236 N CA 1.103 54.235 53.050 0.137 0.000 0.852 236 N CB 0.038 38.593 38.487 0.114 0.000 1.003 236 N HN 0.673 nan 8.380 nan 0.000 0.424 237 N N 0.159 118.929 118.700 0.116 0.000 2.296 237 N HA 0.354 5.094 4.740 -0.001 0.000 0.294 237 N C -1.497 174.071 175.510 0.098 0.000 1.033 237 N CA -0.282 52.820 53.050 0.087 0.000 0.839 237 N CB 2.588 41.116 38.487 0.069 0.000 1.395 237 N HN -0.247 nan 8.380 nan 0.000 0.479 238 V N 0.510 120.477 119.914 0.088 0.000 2.588 238 V HA 0.515 4.635 4.120 -0.001 0.000 0.304 238 V C 0.150 176.294 176.094 0.083 0.000 1.042 238 V CA -0.687 61.679 62.300 0.110 0.000 0.877 238 V CB 1.794 33.693 31.823 0.126 0.000 0.996 238 V HN 0.652 nan 8.190 nan 0.000 0.425 239 S N 2.733 118.486 115.700 0.089 0.000 2.745 239 S HA 0.756 5.226 4.470 -0.001 0.000 0.292 239 S C -0.314 174.339 174.600 0.088 0.000 1.133 239 S CA -0.267 57.975 58.200 0.070 0.000 0.998 239 S CB 1.955 65.187 63.200 0.052 0.000 1.087 239 S HN 0.885 nan 8.310 nan 0.000 0.551 240 T N 1.148 115.744 114.554 0.070 0.000 2.893 240 T HA 0.646 4.996 4.350 -0.001 0.000 0.293 240 T C -1.291 173.445 174.700 0.061 0.000 1.027 240 T CA -0.503 61.642 62.100 0.074 0.000 0.988 240 T CB 0.804 69.704 68.868 0.054 0.000 1.043 240 T HN 0.910 nan 8.240 nan 0.000 0.461 241 V N 3.505 123.457 119.914 0.064 0.000 2.656 241 V HA 0.548 4.668 4.120 -0.001 0.000 0.307 241 V C 1.264 177.360 176.094 0.003 0.000 1.051 241 V CA -0.808 61.517 62.300 0.041 0.000 0.893 241 V CB 1.655 33.520 31.823 0.069 0.000 0.999 241 V HN 0.983 nan 8.190 nan 0.000 0.426 242 Q N 1.455 121.248 119.800 -0.011 0.000 2.084 242 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 242 Q C 0.419 176.376 176.000 -0.070 0.000 0.978 242 Q CA 1.981 57.763 55.803 -0.035 0.000 0.844 242 Q CB 0.148 28.863 28.738 -0.038 0.000 0.898 242 Q HN 0.914 nan 8.270 nan 0.000 0.426 243 c N 0.455 119.007 118.600 -0.080 0.000 2.802 243 c HA 0.461 5.031 4.570 -0.001 0.000 0.307 243 c C 0.130 174.120 174.090 -0.166 0.000 1.222 243 c CA -0.930 55.330 56.329 -0.115 0.000 1.580 243 c CB 1.385 43.828 42.510 -0.112 0.000 2.119 243 c HN 0.557 nan 8.230 nan 0.000 0.479 244 T N -0.158 114.225 114.554 -0.284 0.000 2.813 244 T HA 0.271 4.621 4.350 -0.001 0.000 0.297 244 T C 0.266 174.987 174.700 0.036 0.000 1.036 244 T CA -0.032 61.711 62.100 -0.595 0.000 1.044 244 T CB 0.313 68.861 68.868 -0.533 0.000 0.993 244 T HN 0.862 nan 8.240 nan 0.000 0.535 245 H N 0.018 119.246 119.070 0.264 0.000 2.534 245 H HA 0.410 4.966 4.556 -0.001 0.000 0.364 245 H C 0.854 176.304 175.328 0.204 0.000 1.328 245 H CA -0.667 55.543 56.048 0.271 0.000 1.415 245 H CB -0.331 29.572 29.762 0.235 0.000 1.573 245 H HN 0.930 nan 8.280 nan 0.000 0.601 246 G N 0.599 109.538 108.800 0.232 0.000 2.340 246 G HA2 0.312 4.272 3.960 -0.001 0.000 0.245 246 G HA3 0.312 4.272 3.960 -0.001 0.000 0.245 246 G C -0.256 174.570 174.900 -0.123 0.000 1.294 246 G CA -0.376 44.663 45.100 -0.101 0.000 0.896 246 G HN 0.474 nan 8.290 nan 0.000 0.522 247 I N 1.931 122.375 120.570 -0.210 0.000 2.436 247 I HA 0.313 4.482 4.170 -0.001 0.000 0.289 247 I C 0.029 176.135 176.117 -0.019 0.000 1.010 247 I CA -0.944 60.289 61.300 -0.112 0.000 1.098 247 I CB 1.951 39.877 38.000 -0.123 0.000 1.266 247 I HN 0.378 nan 8.210 nan 0.000 0.434 248 K N 7.388 127.829 120.400 0.069 0.000 2.234 248 K HA 0.426 4.745 4.320 -0.001 0.000 0.277 248 K C -2.472 174.249 176.600 0.201 0.000 1.038 248 K CA -1.401 54.953 56.287 0.113 0.000 0.888 248 K CB 1.681 34.244 32.500 0.106 0.000 1.091 248 K HN 0.297 nan 8.250 nan 0.000 0.467 249 P HA 0.148 nan 4.420 nan 0.000 0.298 249 P C -0.632 176.928 177.300 0.434 0.000 1.365 249 P CA -0.595 62.744 63.100 0.398 0.000 0.835 249 P CB 1.096 32.826 31.700 0.050 0.000 0.948 250 V N 1.933 122.117 119.914 0.449 0.000 2.680 250 V HA 0.635 4.754 4.120 -0.001 0.000 0.309 250 V C -0.317 175.875 176.094 0.165 0.000 1.052 250 V CA -1.053 61.404 62.300 0.262 0.000 0.908 250 V CB 2.163 34.076 31.823 0.149 0.000 1.001 250 V HN 0.177 nan 8.190 nan 0.000 0.431 251 V N 3.151 123.118 119.914 0.088 0.000 2.384 251 V HA 0.785 4.905 4.120 -0.001 0.000 0.287 251 V C 0.192 176.204 176.094 -0.136 0.000 1.020 251 V CA 0.177 62.333 62.300 -0.242 0.000 0.850 251 V CB 0.916 32.378 31.823 -0.602 0.000 0.987 251 V HN 1.177 nan 8.190 nan 0.000 0.436 252 S N 3.132 118.726 115.700 -0.176 0.000 2.596 252 S HA 0.783 5.252 4.470 -0.001 0.000 0.270 252 S C -0.795 173.791 174.600 -0.025 0.000 1.155 252 S CA -0.299 57.883 58.200 -0.029 0.000 0.827 252 S CB 2.376 65.617 63.200 0.068 0.000 1.130 252 S HN 0.863 nan 8.310 nan 0.000 0.467 253 T N 1.094 115.715 114.554 0.112 0.000 2.906 253 T HA 0.432 4.781 4.350 -0.001 0.000 0.295 253 T C 0.419 175.247 174.700 0.213 0.000 1.075 253 T CA 0.499 62.668 62.100 0.115 0.000 1.005 253 T CB 1.314 70.241 68.868 0.098 0.000 1.136 253 T HN 1.046 nan 8.240 nan 0.000 0.498 254 Q N 0.821 120.695 119.800 0.123 0.000 2.010 254 Q HA -0.237 4.102 4.340 -0.001 0.000 0.181 254 Q C -0.748 175.293 176.000 0.068 0.000 0.682 254 Q CA 1.727 57.594 55.803 0.106 0.000 1.544 254 Q CB -1.653 27.181 28.738 0.160 0.000 1.985 254 Q HN 0.569 nan 8.270 nan 0.000 0.655 255 L N 0.296 121.552 121.223 0.055 0.000 2.388 255 L HA 0.691 5.030 4.340 -0.001 0.000 0.264 255 L C -0.548 176.324 176.870 0.004 0.000 0.998 255 L CA -1.181 53.630 54.840 -0.050 0.000 0.817 255 L CB 1.900 43.769 42.059 -0.317 0.000 1.338 255 L HN 0.066 nan 8.230 nan 0.000 0.414 256 L N 3.289 124.496 121.223 -0.026 0.000 2.322 256 L HA 0.607 4.947 4.340 -0.001 0.000 0.281 256 L C -0.860 175.999 176.870 -0.019 0.000 1.014 256 L CA -0.435 54.391 54.840 -0.023 0.000 0.815 256 L CB 1.907 43.956 42.059 -0.017 0.000 1.247 256 L HN 0.380 nan 8.230 nan 0.000 0.421 257 L N 3.531 124.753 121.223 -0.003 0.000 2.346 257 L HA 0.484 4.823 4.340 -0.001 0.000 0.274 257 L C -0.006 176.872 176.870 0.013 0.000 1.007 257 L CA -0.895 53.938 54.840 -0.012 0.000 0.818 257 L CB 1.637 43.682 42.059 -0.023 0.000 1.284 257 L HN 0.629 nan 8.230 nan 0.000 0.424 258 N N 1.519 120.216 118.700 -0.006 0.000 2.716 258 N HA -0.167 4.573 4.740 -0.001 0.000 0.250 258 N C 0.210 175.747 175.510 0.046 0.000 1.033 258 N CA 0.959 54.016 53.050 0.012 0.000 0.727 258 N CB -0.810 37.687 38.487 0.016 0.000 0.950 258 N HN 1.002 nan 8.380 nan 0.000 0.541 259 G N -1.413 107.417 108.800 0.050 0.000 3.137 259 G HA2 0.585 4.545 3.960 -0.001 0.000 0.163 259 G HA3 0.585 4.545 3.960 -0.001 0.000 0.163 259 G C -0.350 174.612 174.900 0.102 0.000 1.602 259 G CA 0.040 45.192 45.100 0.088 0.000 1.067 259 G HN 0.226 nan 8.290 nan 0.000 0.568 260 S N -0.805 114.980 115.700 0.141 0.000 2.526 260 S HA 0.604 5.074 4.470 -0.001 0.000 0.293 260 S C -1.228 173.477 174.600 0.174 0.000 1.092 260 S CA -0.327 57.965 58.200 0.155 0.000 0.980 260 S CB 1.762 65.080 63.200 0.197 0.000 1.048 260 S HN 0.325 nan 8.310 nan 0.000 0.483 261 L N 2.388 123.631 121.223 0.034 0.000 2.307 261 L HA 0.667 5.006 4.340 -0.001 0.000 0.284 261 L C 0.422 177.137 176.870 -0.258 0.000 1.023 261 L CA -0.378 54.374 54.840 -0.147 0.000 0.810 261 L CB 1.104 43.099 42.059 -0.106 0.000 1.231 261 L HN 0.787 nan 8.230 nan 0.000 0.423 262 A N 2.408 124.833 122.820 -0.659 0.000 2.454 262 A HA 0.264 4.584 4.320 -0.001 0.000 0.260 262 A C 1.263 178.755 177.584 -0.153 0.000 1.106 262 A CA -0.159 51.672 52.037 -0.342 0.000 0.780 262 A CB -0.016 18.772 19.000 -0.353 0.000 1.044 262 A HN 0.959 nan 8.150 nan 0.000 0.498 263 E N 1.961 122.129 120.200 -0.054 0.000 2.077 263 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 263 E C 0.846 177.425 176.600 -0.036 0.000 0.989 263 E CA 1.866 58.242 56.400 -0.040 0.000 0.800 263 E CB -0.038 29.653 29.700 -0.014 0.000 0.746 263 E HN 0.842 nan 8.360 nan 0.000 0.452 264 E N -0.513 119.674 120.200 -0.022 0.000 2.391 264 E HA 0.157 4.506 4.350 -0.001 0.000 0.206 264 E C 0.125 176.709 176.600 -0.027 0.000 0.851 264 E CA -0.011 56.377 56.400 -0.021 0.000 1.059 264 E CB 0.804 30.501 29.700 -0.006 0.000 1.065 264 E HN 0.089 nan 8.360 nan 0.000 0.512 265 E N 0.618 120.804 120.200 -0.024 0.000 2.416 265 E HA 0.381 4.731 4.350 -0.001 0.000 0.273 265 E C -1.101 175.479 176.600 -0.034 0.000 0.935 265 E CA -0.768 55.618 56.400 -0.024 0.000 0.784 265 E CB 2.946 32.640 29.700 -0.009 0.000 1.301 265 E HN -0.179 nan 8.360 nan 0.000 0.454 266 V N 1.586 121.480 119.914 -0.034 0.000 2.384 266 V HA 0.321 4.441 4.120 -0.001 0.000 0.287 266 V C -0.207 175.887 176.094 -0.000 0.000 1.020 266 V CA -0.745 61.529 62.300 -0.043 0.000 0.850 266 V CB 1.551 33.339 31.823 -0.058 0.000 0.987 266 V HN 0.349 nan 8.190 nan 0.000 0.436 267 V N 6.724 126.648 119.914 0.018 0.000 2.398 267 V HA 0.534 4.654 4.120 -0.001 0.000 0.286 267 V C -0.191 175.912 176.094 0.014 0.000 1.026 267 V CA -0.429 61.897 62.300 0.043 0.000 0.868 267 V CB 1.796 33.658 31.823 0.065 0.000 0.982 267 V HN 0.680 nan 8.190 nan 0.000 0.443 268 I N 5.503 126.063 120.570 -0.017 0.000 2.389 268 I HA 0.552 4.722 4.170 -0.001 0.000 0.288 268 I C -0.048 176.003 176.117 -0.109 0.000 0.999 268 I CA -0.483 60.759 61.300 -0.098 0.000 1.129 268 I CB 1.515 39.377 38.000 -0.230 0.000 1.288 268 I HN 0.477 nan 8.210 nan 0.000 0.444 269 R N 4.283 124.772 120.500 -0.019 0.000 2.494 269 R HA 0.734 5.073 4.340 -0.001 0.000 0.305 269 R C -1.060 175.379 176.300 0.233 0.000 0.959 269 R CA -0.583 55.588 56.100 0.118 0.000 0.864 269 R CB 2.375 32.752 30.300 0.128 0.000 1.159 269 R HN 0.533 nan 8.270 nan 0.000 0.446 270 S N 0.601 116.274 115.700 -0.045 0.000 2.569 270 S HA 0.106 4.576 4.470 -0.001 0.000 0.280 270 S C 0.602 174.390 174.600 -1.354 0.000 1.111 270 S CA -0.892 56.882 58.200 -0.711 0.000 0.887 270 S CB 2.248 65.172 63.200 -0.460 0.000 1.095 270 S HN 0.781 nan 8.310 nan 0.000 0.476 271 E N 1.296 120.268 120.200 -2.047 0.000 2.077 271 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 271 E C 0.199 176.481 176.600 -0.530 0.000 0.989 271 E CA 1.058 56.743 56.400 -1.191 0.000 0.800 271 E CB 0.149 29.484 29.700 -0.608 0.000 0.746 271 E HN 0.423 nan 8.360 nan 0.000 0.452 272 N N -0.115 118.318 118.700 -0.445 0.000 2.480 272 N HA 0.075 4.815 4.740 -0.001 0.000 0.289 272 N C 0.388 175.757 175.510 -0.235 0.000 1.073 272 N CA -0.369 52.538 53.050 -0.238 0.000 0.885 272 N CB 1.248 39.647 38.487 -0.146 0.000 1.421 272 N HN -0.032 nan 8.380 nan 0.000 0.503 273 I N 1.616 122.068 120.570 -0.196 0.000 2.252 273 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 273 I C 2.184 178.290 176.117 -0.019 0.000 1.102 273 I CA 1.107 62.300 61.300 -0.178 0.000 1.385 273 I CB -1.302 36.492 38.000 -0.343 0.000 1.064 273 I HN 0.649 nan 8.210 nan 0.000 0.414 274 S N 0.598 116.310 115.700 0.021 0.000 2.474 274 S HA -0.113 4.356 4.470 -0.001 0.000 0.235 274 S C 1.044 175.672 174.600 0.048 0.000 0.997 274 S CA 0.106 58.381 58.200 0.124 0.000 0.949 274 S CB -0.839 62.423 63.200 0.103 0.000 0.766 274 S HN 0.442 nan 8.310 nan 0.000 0.517 275 N N 3.087 121.774 118.700 -0.021 0.000 2.452 275 N HA 0.117 4.857 4.740 -0.001 0.000 0.266 275 N C 0.775 176.261 175.510 -0.041 0.000 1.209 275 N CA 0.174 53.195 53.050 -0.048 0.000 0.929 275 N CB 0.586 39.017 38.487 -0.093 0.000 1.063 275 N HN 0.485 nan 8.380 nan 0.000 0.472 276 N N 2.947 121.618 118.700 -0.047 0.000 2.104 276 N HA -0.189 4.550 4.740 -0.001 0.000 0.190 276 N C 1.141 176.610 175.510 -0.068 0.000 1.024 276 N CA 1.395 54.405 53.050 -0.066 0.000 0.853 276 N CB -0.298 38.149 38.487 -0.066 0.000 1.008 276 N HN 0.307 nan 8.380 nan 0.000 0.424 277 V N 0.013 119.889 119.914 -0.063 0.000 2.358 277 V HA -0.087 4.032 4.120 -0.001 0.000 0.246 277 V C 0.993 177.048 176.094 -0.065 0.000 1.047 277 V CA 1.095 63.358 62.300 -0.061 0.000 1.035 277 V CB -0.514 31.276 31.823 -0.055 0.000 0.658 277 V HN 0.259 nan 8.190 nan 0.000 0.452 278 K N 1.501 121.845 120.400 -0.094 0.000 2.382 278 K HA 0.170 4.489 4.320 -0.001 0.000 0.275 278 K C 0.272 176.807 176.600 -0.108 0.000 1.009 278 K CA 0.199 56.405 56.287 -0.135 0.000 0.970 278 K CB 0.338 32.683 32.500 -0.259 0.000 0.934 278 K HN 0.265 nan 8.250 nan 0.000 0.479 279 T N 3.170 117.673 114.554 -0.086 0.000 2.928 279 T HA 0.138 4.488 4.350 -0.001 0.000 0.305 279 T C 0.731 175.424 174.700 -0.012 0.000 1.035 279 T CA 0.146 62.242 62.100 -0.008 0.000 1.145 279 T CB 0.140 69.054 68.868 0.075 0.000 0.963 279 T HN 0.303 nan 8.240 nan 0.000 0.545 280 I N 4.143 124.732 120.570 0.032 0.000 2.389 280 I HA 0.224 4.393 4.170 -0.001 0.000 0.288 280 I C 0.902 177.054 176.117 0.059 0.000 0.999 280 I CA -0.762 60.559 61.300 0.035 0.000 1.129 280 I CB 1.640 39.648 38.000 0.012 0.000 1.288 280 I HN 0.545 nan 8.210 nan 0.000 0.444 281 I N 5.339 125.969 120.570 0.101 0.000 2.252 281 I HA -0.090 4.079 4.170 -0.001 0.000 0.245 281 I C 1.298 177.429 176.117 0.022 0.000 1.102 281 I CA 0.994 62.333 61.300 0.064 0.000 1.385 281 I CB -0.351 37.685 38.000 0.060 0.000 1.064 281 I HN 0.451 nan 8.210 nan 0.000 0.414 282 V N 2.483 122.399 119.914 0.003 0.000 6.029 282 V HA -0.259 3.860 4.120 -0.001 0.000 0.242 282 V C 0.472 176.590 176.094 0.039 0.000 0.637 282 V CA 0.470 62.766 62.300 -0.007 0.000 0.603 282 V CB -2.590 29.215 31.823 -0.029 0.000 0.423 282 V HN 0.570 nan 8.190 nan 0.000 0.520 283 H N 3.983 123.008 119.070 -0.075 0.000 2.819 283 H HA 0.568 5.123 4.556 -0.001 0.000 0.303 283 H C -0.044 175.252 175.328 -0.053 0.000 1.058 283 H CA -0.277 55.731 56.048 -0.066 0.000 1.471 283 H CB 0.672 30.372 29.762 -0.105 0.000 1.480 283 H HN 0.597 nan 8.280 nan 0.000 0.517 284 L N 4.959 126.051 121.223 -0.219 0.000 2.309 284 L HA 0.191 4.531 4.340 -0.001 0.000 0.282 284 L C 1.388 178.102 176.870 -0.260 0.000 1.036 284 L CA -0.607 54.102 54.840 -0.218 0.000 0.806 284 L CB 1.711 43.680 42.059 -0.150 0.000 1.220 284 L HN 0.726 nan 8.230 nan 0.000 0.429 285 T N 0.181 114.624 114.554 -0.185 0.000 2.777 285 T HA -0.124 4.226 4.350 -0.001 0.000 0.266 285 T C 0.548 175.173 174.700 -0.126 0.000 1.040 285 T CA 1.235 63.245 62.100 -0.149 0.000 1.141 285 T CB -0.008 68.797 68.868 -0.105 0.000 0.868 285 T HN 0.552 nan 8.240 nan 0.000 0.444 286 E N 1.511 121.637 120.200 -0.123 0.000 2.224 286 E HA 0.395 4.745 4.350 -0.001 0.000 0.265 286 E C -0.764 175.760 176.600 -0.126 0.000 0.878 286 E CA -0.602 55.732 56.400 -0.110 0.000 0.759 286 E CB 1.355 30.997 29.700 -0.096 0.000 1.164 286 E HN 0.263 nan 8.360 nan 0.000 0.414 287 S N 2.004 117.637 115.700 -0.112 0.000 2.632 287 S HA 0.607 5.077 4.470 -0.001 0.000 0.267 287 S C 0.228 174.754 174.600 -0.123 0.000 1.276 287 S CA -0.594 57.537 58.200 -0.115 0.000 0.998 287 S CB 1.406 64.552 63.200 -0.090 0.000 0.953 287 S HN 0.486 nan 8.310 nan 0.000 0.547 288 V N -1.155 118.679 119.914 -0.133 0.000 3.074 288 V HA 0.698 4.818 4.120 -0.001 0.000 0.314 288 V C -1.212 174.820 176.094 -0.103 0.000 1.117 288 V CA -1.208 61.013 62.300 -0.132 0.000 1.014 288 V CB 1.807 33.515 31.823 -0.192 0.000 1.057 288 V HN 0.836 nan 8.190 nan 0.000 0.438 289 N N 1.890 120.540 118.700 -0.082 0.000 2.400 289 N HA 0.684 5.424 4.740 -0.001 0.000 0.288 289 N C -1.052 174.418 175.510 -0.066 0.000 1.024 289 N CA -0.237 52.770 53.050 -0.071 0.000 0.894 289 N CB 1.822 40.278 38.487 -0.053 0.000 1.173 289 N HN 0.780 nan 8.380 nan 0.000 0.487 290 I N 1.367 121.883 120.570 -0.091 0.000 2.418 290 I HA 0.272 4.441 4.170 -0.001 0.000 0.287 290 I C -0.264 175.784 176.117 -0.116 0.000 1.008 290 I CA -0.404 60.835 61.300 -0.102 0.000 1.104 290 I CB 1.695 39.605 38.000 -0.150 0.000 1.264 290 I HN 0.179 nan 8.210 nan 0.000 0.438 291 T N 4.897 119.400 114.554 -0.085 0.000 2.824 291 T HA 0.495 4.845 4.350 -0.001 0.000 0.282 291 T C -0.688 173.957 174.700 -0.092 0.000 0.993 291 T CA -0.352 61.697 62.100 -0.086 0.000 0.967 291 T CB 1.145 69.980 68.868 -0.055 0.000 0.960 291 T HN 0.515 nan 8.240 nan 0.000 0.441 292 c N 4.489 123.017 118.600 -0.120 0.000 2.634 292 c HA 0.809 5.379 4.570 -0.001 0.000 0.313 292 c C -0.629 173.394 174.090 -0.111 0.000 1.198 292 c CA -1.037 55.220 56.329 -0.120 0.000 1.605 292 c CB 0.996 43.422 42.510 -0.140 0.000 2.196 292 c HN 0.855 nan 8.230 nan 0.000 0.486 293 I N 0.598 121.086 120.570 -0.136 0.000 2.619 293 I HA 0.793 4.963 4.170 -0.001 0.000 0.292 293 I C -0.068 176.053 176.117 0.007 0.000 1.100 293 I CA -0.180 61.074 61.300 -0.076 0.000 1.043 293 I CB 1.150 39.062 38.000 -0.147 0.000 1.239 293 I HN 0.769 nan 8.210 nan 0.000 0.420 325 H N -1.257 117.870 119.070 0.095 0.000 2.928 325 H HA 0.742 5.298 4.556 -0.001 0.000 0.371 325 H C -1.652 173.723 175.328 0.077 0.000 1.186 325 H CA -0.722 55.375 56.048 0.082 0.000 1.134 325 H CB 1.454 31.249 29.762 0.054 0.000 1.824 325 H HN 0.677 nan 8.280 nan 0.000 0.554 326 c N 2.165 120.861 118.600 0.161 0.000 2.455 326 c HA 0.438 5.008 4.570 -0.001 0.000 0.320 326 c C -0.809 173.342 174.090 0.100 0.000 1.226 326 c CA -0.479 55.893 56.329 0.073 0.000 1.569 326 c CB 0.403 42.954 42.510 0.070 0.000 2.200 326 c HN 0.771 nan 8.230 nan 0.000 0.491 327 N N 4.468 123.204 118.700 0.061 0.000 2.424 327 N HA 0.602 5.341 4.740 -0.001 0.000 0.271 327 N C -1.052 174.479 175.510 0.035 0.000 0.985 327 N CA -0.074 53.017 53.050 0.067 0.000 0.921 327 N CB 1.165 39.699 38.487 0.078 0.000 1.149 327 N HN 0.576 nan 8.380 nan 0.000 0.492 328 I N 1.335 121.936 120.570 0.052 0.000 2.406 328 I HA 0.222 4.392 4.170 -0.001 0.000 0.290 328 I C 0.248 176.430 176.117 0.108 0.000 0.999 328 I CA -0.994 60.355 61.300 0.083 0.000 1.124 328 I CB 1.618 39.706 38.000 0.147 0.000 1.289 328 I HN 0.312 nan 8.210 nan 0.000 0.441 329 N N 4.493 123.252 118.700 0.098 0.000 2.454 329 N HA -0.036 4.704 4.740 -0.001 0.000 0.260 329 N C 0.919 176.530 175.510 0.168 0.000 1.218 329 N CA 0.577 53.684 53.050 0.094 0.000 0.904 329 N CB 0.782 39.299 38.487 0.049 0.000 1.065 329 N HN 0.538 nan 8.380 nan 0.000 0.462 330 E N 2.568 122.842 120.200 0.122 0.000 2.077 330 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 330 E C 1.055 177.754 176.600 0.164 0.000 0.989 330 E CA 1.254 57.731 56.400 0.130 0.000 0.800 330 E CB 0.114 29.856 29.700 0.070 0.000 0.746 330 E HN 0.635 nan 8.360 nan 0.000 0.452 331 K N 0.448 120.914 120.400 0.109 0.000 2.057 331 K HA -0.081 4.238 4.320 -0.001 0.000 0.206 331 K C 2.212 178.855 176.600 0.073 0.000 1.050 331 K CA 0.974 57.309 56.287 0.081 0.000 0.935 331 K CB -0.108 32.419 32.500 0.045 0.000 0.715 331 K HN 0.042 nan 8.250 nan 0.000 0.439 332 A N 0.721 123.571 122.820 0.049 0.000 1.933 332 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 332 A C 1.770 179.301 177.584 -0.089 0.000 1.175 332 A CA 1.246 53.252 52.037 -0.052 0.000 0.628 332 A CB -0.901 18.021 19.000 -0.131 0.000 0.814 332 A HN 0.428 nan 8.150 nan 0.000 0.444 333 W N 0.533 121.844 121.300 0.018 0.000 2.338 333 W HA -0.147 4.512 4.660 -0.001 0.000 0.304 333 W C 2.163 178.735 176.519 0.089 0.000 1.212 333 W CA 1.318 58.697 57.345 0.056 0.000 1.264 333 W CB -0.296 29.195 29.460 0.051 0.000 1.142 333 W HN 0.337 nan 8.180 nan 0.000 0.512 334 N N 0.346 119.208 118.700 0.270 0.000 2.142 334 N HA -0.143 4.596 4.740 -0.001 0.000 0.186 334 N C 1.365 176.952 175.510 0.128 0.000 1.023 334 N CA 1.601 54.771 53.050 0.200 0.000 0.852 334 N CB -0.621 37.951 38.487 0.141 0.000 0.998 334 N HN 0.172 nan 8.380 nan 0.000 0.424 335 E N -0.303 119.937 120.200 0.068 0.000 2.110 335 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 335 E C 2.057 178.657 176.600 0.000 0.000 0.988 335 E CA 1.586 57.999 56.400 0.021 0.000 0.804 335 E CB -0.594 29.099 29.700 -0.011 0.000 0.745 335 E HN 0.579 nan 8.360 nan 0.000 0.458 336 T N -1.053 113.485 114.554 -0.026 0.000 2.915 336 T HA -0.043 4.306 4.350 -0.001 0.000 0.269 336 T C 1.905 176.619 174.700 0.023 0.000 1.071 336 T CA 0.574 62.630 62.100 -0.073 0.000 1.132 336 T CB -0.322 68.391 68.868 -0.258 0.000 0.878 336 T HN 0.051 nan 8.240 nan 0.000 0.479 337 L N 0.407 121.706 121.223 0.127 0.000 2.083 337 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 337 L C 2.968 179.822 176.870 -0.027 0.000 1.083 337 L CA 1.562 56.480 54.840 0.130 0.000 0.752 337 L CB -0.508 41.737 42.059 0.309 0.000 0.899 337 L HN 0.264 nan 8.230 nan 0.000 0.433 338 K N -0.195 120.212 120.400 0.012 0.000 2.057 338 K HA -0.149 4.171 4.320 -0.001 0.000 0.207 338 K C 2.175 178.749 176.600 -0.043 0.000 1.049 338 K CA 1.005 57.283 56.287 -0.015 0.000 0.931 338 K CB -0.010 32.492 32.500 0.003 0.000 0.714 338 K HN 0.163 nan 8.250 nan 0.000 0.440 339 K N 0.633 121.006 120.400 -0.045 0.000 2.062 339 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 339 K C 2.322 178.883 176.600 -0.064 0.000 1.051 339 K CA 1.363 57.618 56.287 -0.053 0.000 0.941 339 K CB -0.542 31.923 32.500 -0.058 0.000 0.719 339 K HN 0.203 nan 8.250 nan 0.000 0.440 340 V N 0.058 119.928 119.914 -0.073 0.000 2.358 340 V HA -0.163 3.957 4.120 -0.001 0.000 0.246 340 V C 2.399 178.408 176.094 -0.142 0.000 1.047 340 V CA 1.724 63.968 62.300 -0.094 0.000 1.035 340 V CB -1.112 30.674 31.823 -0.061 0.000 0.658 340 V HN 0.064 nan 8.190 nan 0.000 0.452 341 V N -0.938 118.870 119.914 -0.176 0.000 2.358 341 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 341 V C 2.597 178.639 176.094 -0.087 0.000 1.047 341 V CA 2.287 64.483 62.300 -0.173 0.000 1.035 341 V CB -1.118 30.617 31.823 -0.147 0.000 0.658 341 V HN 0.688 nan 8.190 nan 0.000 0.452 342 E N 0.487 120.646 120.200 -0.070 0.000 2.051 342 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 342 E C 2.229 178.795 176.600 -0.056 0.000 0.991 342 E CA 1.554 57.922 56.400 -0.052 0.000 0.799 342 E CB -0.040 29.633 29.700 -0.045 0.000 0.748 342 E HN 0.526 nan 8.360 nan 0.000 0.449 343 K N 0.339 120.703 120.400 -0.061 0.000 2.057 343 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 343 K C 2.319 178.896 176.600 -0.038 0.000 1.050 343 K CA 0.751 57.007 56.287 -0.052 0.000 0.935 343 K CB -0.311 32.165 32.500 -0.040 0.000 0.715 343 K HN 0.297 nan 8.250 nan 0.000 0.439 344 L N 0.699 121.890 121.223 -0.054 0.000 2.056 344 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 344 L C 2.426 179.301 176.870 0.009 0.000 1.078 344 L CA 0.622 55.432 54.840 -0.050 0.000 0.749 344 L CB -0.611 41.387 42.059 -0.102 0.000 0.901 344 L HN -0.143 nan 8.230 nan 0.000 0.433 345 V N 0.305 120.233 119.914 0.022 0.000 2.343 345 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 345 V C 2.596 178.701 176.094 0.018 0.000 1.051 345 V CA 1.913 64.249 62.300 0.059 0.000 1.036 345 V CB -0.592 31.248 31.823 0.028 0.000 0.654 345 V HN 0.453 nan 8.190 nan 0.000 0.451 346 K N -0.820 119.547 120.400 -0.054 0.000 2.063 346 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 346 K C 2.160 178.639 176.600 -0.203 0.000 1.048 346 K CA 1.919 58.127 56.287 -0.132 0.000 0.928 346 K CB -0.283 32.114 32.500 -0.172 0.000 0.713 346 K HN 0.528 nan 8.250 nan 0.000 0.442 347 Y N -0.824 119.340 120.300 -0.226 0.000 2.242 347 Y HA -0.083 4.467 4.550 -0.001 0.000 0.291 347 Y C 0.441 176.168 175.900 -0.288 0.000 1.137 347 Y CA 0.675 58.537 58.100 -0.396 0.000 1.181 347 Y CB 0.284 38.300 38.460 -0.741 0.000 0.989 347 Y HN -0.067 nan 8.280 nan 0.000 0.527 348 F N 0.409 120.454 119.950 0.158 0.000 2.564 348 F HA 0.417 4.944 4.527 -0.001 0.000 0.361 348 F C -2.705 173.137 175.800 0.071 0.000 1.161 348 F CA -4.124 53.946 58.000 0.116 0.000 1.198 348 F CB 0.205 39.296 39.000 0.151 0.000 1.424 348 F HN -0.221 nan 8.300 nan 0.000 0.517 349 P HA 0.134 nan 4.420 nan 0.000 0.272 349 P C 0.076 177.436 177.300 0.100 0.000 1.223 349 P CA 0.108 63.274 63.100 0.110 0.000 0.784 349 P CB 0.508 32.249 31.700 0.068 0.000 0.923 350 N N -0.872 117.869 118.700 0.068 0.000 2.735 350 N HA -0.184 4.556 4.740 -0.001 0.000 0.248 350 N C -0.631 174.916 175.510 0.061 0.000 1.083 350 N CA 1.261 54.342 53.050 0.053 0.000 0.703 350 N CB -1.235 37.277 38.487 0.041 0.000 1.005 350 N HN 0.563 nan 8.380 nan 0.000 0.550 351 K N -0.690 119.759 120.400 0.083 0.000 2.444 351 K HA 0.591 4.911 4.320 -0.001 0.000 0.252 351 K C -0.406 176.249 176.600 0.092 0.000 0.993 351 K CA -0.615 55.727 56.287 0.091 0.000 0.847 351 K CB 1.706 34.290 32.500 0.140 0.000 1.340 351 K HN -0.128 nan 8.250 nan 0.000 0.446 352 T N 1.717 116.321 114.554 0.085 0.000 2.824 352 T HA 0.453 4.802 4.350 -0.001 0.000 0.282 352 T C -0.596 174.174 174.700 0.117 0.000 0.993 352 T CA -0.680 61.471 62.100 0.085 0.000 0.967 352 T CB 0.633 69.533 68.868 0.053 0.000 0.960 352 T HN 0.233 nan 8.240 nan 0.000 0.441 353 I N 3.164 123.814 120.570 0.133 0.000 2.377 353 I HA 0.384 4.553 4.170 -0.001 0.000 0.293 353 I C 0.265 176.459 176.117 0.129 0.000 0.987 353 I CA -0.968 60.434 61.300 0.170 0.000 1.185 353 I CB 1.623 39.676 38.000 0.090 0.000 1.341 353 I HN 0.531 nan 8.210 nan 0.000 0.455 354 E N 6.212 126.522 120.200 0.183 0.000 2.175 354 E HA 0.445 4.794 4.350 -0.001 0.000 0.278 354 E C -1.119 175.679 176.600 0.329 0.000 0.969 354 E CA -0.377 56.127 56.400 0.174 0.000 0.796 354 E CB 1.964 31.748 29.700 0.139 0.000 1.104 354 E HN 0.314 nan 8.360 nan 0.000 0.395 355 F N 1.276 121.362 119.950 0.228 0.000 2.411 355 F HA 0.598 5.125 4.527 -0.001 0.000 0.352 355 F C 0.458 176.367 175.800 0.181 0.000 1.123 355 F CA -0.892 57.245 58.000 0.227 0.000 1.044 355 F CB 1.683 40.906 39.000 0.370 0.000 1.135 355 F HN 0.383 nan 8.300 nan 0.000 0.461 356 A N 5.362 128.375 122.820 0.321 0.000 2.539 356 A HA 0.749 5.069 4.320 -0.001 0.000 0.296 356 A C -2.859 174.825 177.584 0.166 0.000 1.073 356 A CA -1.788 50.372 52.037 0.206 0.000 0.700 356 A CB 2.045 21.123 19.000 0.130 0.000 1.296 356 A HN 0.401 nan 8.150 nan 0.000 0.405 357 P HA 0.276 nan 4.420 nan 0.000 0.272 357 P C -2.698 174.655 177.300 0.088 0.000 1.230 357 P CA -1.033 62.151 63.100 0.139 0.000 0.788 357 P CB 0.222 31.992 31.700 0.117 0.000 0.949 358 P HA -0.007 nan 4.420 nan 0.000 0.271 358 P C 1.186 178.514 177.300 0.047 0.000 1.233 358 P CA -0.018 63.115 63.100 0.055 0.000 0.764 358 P CB 0.914 32.653 31.700 0.065 0.000 0.825 359 V N 3.416 123.348 119.914 0.031 0.000 2.343 359 V HA -0.055 4.064 4.120 -0.001 0.000 0.247 359 V C 1.146 177.254 176.094 0.024 0.000 1.051 359 V CA 2.707 65.021 62.300 0.024 0.000 1.036 359 V CB -0.670 31.160 31.823 0.011 0.000 0.654 359 V HN 0.845 nan 8.190 nan 0.000 0.451 360 G N -3.082 105.733 108.800 0.025 0.000 3.085 360 G HA2 0.613 4.573 3.960 -0.001 0.000 0.264 360 G HA3 0.613 4.573 3.960 -0.001 0.000 0.264 360 G C 0.105 175.024 174.900 0.032 0.000 1.206 360 G CA -0.124 44.990 45.100 0.025 0.000 0.809 360 G HN 1.351 nan 8.290 nan 0.000 0.592 361 G N -0.951 107.866 108.800 0.029 0.000 2.760 361 G HA2 0.033 3.993 3.960 -0.001 0.000 0.246 361 G HA3 0.033 3.993 3.960 -0.001 0.000 0.246 361 G C -0.736 174.191 174.900 0.046 0.000 1.359 361 G CA 0.043 45.165 45.100 0.036 0.000 0.861 361 G HN 0.732 nan 8.290 nan 0.000 0.541 362 D N -0.583 119.850 120.400 0.055 0.000 2.357 362 D HA 0.277 4.917 4.640 -0.001 0.000 0.242 362 D C 1.693 178.051 176.300 0.096 0.000 1.153 362 D CA -0.127 53.913 54.000 0.067 0.000 0.918 362 D CB 1.108 41.953 40.800 0.075 0.000 1.181 362 D HN 0.459 nan 8.370 nan 0.000 0.435 363 L N 1.632 122.917 121.223 0.103 0.000 2.042 363 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 363 L C 1.757 178.803 176.870 0.294 0.000 1.076 363 L CA 1.931 56.856 54.840 0.141 0.000 0.749 363 L CB -0.351 41.725 42.059 0.028 0.000 0.893 363 L HN 0.291 nan 8.230 nan 0.000 0.432 364 E N -0.149 120.236 120.200 0.309 0.000 2.077 364 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 364 E C 2.156 178.840 176.600 0.141 0.000 0.989 364 E CA 1.878 58.408 56.400 0.218 0.000 0.800 364 E CB -0.341 29.433 29.700 0.122 0.000 0.746 364 E HN 0.581 nan 8.360 nan 0.000 0.452 365 I N 0.311 120.957 120.570 0.128 0.000 2.252 365 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 365 I C 1.988 178.179 176.117 0.124 0.000 1.102 365 I CA 1.184 62.548 61.300 0.107 0.000 1.385 365 I CB -0.397 37.653 38.000 0.083 0.000 1.064 365 I HN 0.090 nan 8.210 nan 0.000 0.414 366 T N 0.043 114.678 114.554 0.135 0.000 2.720 366 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 366 T C 0.970 175.772 174.700 0.171 0.000 1.037 366 T CA 1.754 63.934 62.100 0.134 0.000 1.144 366 T CB -0.348 68.592 68.868 0.120 0.000 0.864 366 T HN 0.561 nan 8.240 nan 0.000 0.444 367 T N -1.021 113.664 114.554 0.218 0.000 2.888 367 T HA 0.442 4.792 4.350 -0.001 0.000 0.288 367 T C -0.805 174.065 174.700 0.284 0.000 1.063 367 T CA -0.970 61.290 62.100 0.266 0.000 1.010 367 T CB 1.428 70.488 68.868 0.321 0.000 1.214 367 T HN 0.155 nan 8.240 nan 0.000 0.533 368 H N 1.100 120.288 119.070 0.197 0.000 3.157 368 H HA 0.487 5.043 4.556 -0.001 0.000 0.260 368 H C 0.290 175.713 175.328 0.158 0.000 1.232 368 H CA -0.069 56.088 56.048 0.183 0.000 1.488 368 H CB -0.349 29.539 29.762 0.210 0.000 1.548 368 H HN 0.658 nan 8.280 nan 0.000 0.487 369 S N 5.666 121.277 115.700 -0.149 0.000 2.516 369 S HA 0.415 4.885 4.470 -0.001 0.000 0.282 369 S C -0.769 173.643 174.600 -0.312 0.000 1.286 369 S CA -0.279 57.686 58.200 -0.392 0.000 1.066 369 S CB -0.658 62.370 63.200 -0.287 0.000 0.884 369 S HN 0.575 nan 8.310 nan 0.000 0.491 370 F N 2.596 122.316 119.950 -0.383 0.000 2.693 370 F HA 0.511 5.038 4.527 -0.000 0.000 0.309 370 F C -1.063 174.736 175.800 -0.001 0.000 1.129 370 F CA -1.244 56.633 58.000 -0.204 0.000 0.948 370 F CB 1.153 39.991 39.000 -0.270 0.000 1.315 370 F HN 0.443 nan 8.300 nan 0.000 0.447 371 N N 1.917 120.741 118.700 0.207 0.000 2.469 371 N HA 0.357 5.097 4.740 -0.001 0.000 0.253 371 N C -1.965 173.648 175.510 0.172 0.000 0.970 371 N CA -0.099 52.989 53.050 0.063 0.000 0.940 371 N CB 1.547 40.099 38.487 0.108 0.000 1.128 371 N HN 0.831 nan 8.380 nan 0.000 0.503 372 c N 2.875 121.580 118.600 0.175 0.000 2.321 372 c HA 0.567 5.137 4.570 -0.001 0.000 0.323 372 c C 1.205 175.362 174.090 0.113 0.000 1.191 372 c CA 0.409 56.868 56.329 0.216 0.000 1.455 372 c CB -0.722 41.990 42.510 0.337 0.000 2.083 372 c HN 0.937 nan 8.230 nan 0.000 0.442 373 G N 3.617 112.422 108.800 0.008 0.000 2.160 373 G HA2 0.035 3.995 3.960 -0.001 0.000 0.251 373 G HA3 0.035 3.995 3.960 -0.001 0.000 0.251 373 G C 1.039 175.872 174.900 -0.112 0.000 1.008 373 G CA 0.879 45.959 45.100 -0.034 0.000 0.724 373 G HN 2.434 nan 8.290 nan 0.000 0.514 374 G N -1.802 106.856 108.800 -0.236 0.000 2.136 374 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.242 374 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.242 374 G C -0.081 174.571 174.900 -0.413 0.000 0.989 374 G CA 0.907 45.798 45.100 -0.349 0.000 0.682 374 G HN 0.992 nan 8.290 nan 0.000 0.522 375 E N -0.998 118.942 120.200 -0.433 0.000 2.256 375 E HA 0.740 5.089 4.350 -0.001 0.000 0.267 375 E C -0.813 175.416 176.600 -0.618 0.000 0.892 375 E CA -0.673 55.463 56.400 -0.439 0.000 0.775 375 E CB 1.523 30.974 29.700 -0.416 0.000 1.207 375 E HN 0.101 nan 8.360 nan 0.000 0.420 376 F N 0.983 120.711 119.950 -0.370 0.000 2.508 376 F HA 0.489 5.016 4.527 -0.000 0.000 0.325 376 F C -0.288 175.233 175.800 -0.465 0.000 1.090 376 F CA -0.713 57.105 58.000 -0.303 0.000 0.945 376 F CB 1.177 40.099 39.000 -0.130 0.000 1.156 376 F HN 0.276 nan 8.300 nan 0.000 0.463 377 F N 1.832 121.462 119.950 -0.533 0.000 2.520 377 F HA 0.552 5.078 4.527 -0.000 0.000 0.322 377 F C -0.965 174.572 175.800 -0.437 0.000 1.103 377 F CA -1.088 56.620 58.000 -0.485 0.000 0.926 377 F CB 1.486 39.905 39.000 -0.968 0.000 1.154 377 F HN 0.264 nan 8.300 nan 0.000 0.453 378 Y N 1.092 121.455 120.300 0.105 0.000 2.393 378 Y HA 0.585 5.134 4.550 -0.000 0.000 0.341 378 Y C -0.362 175.664 175.900 0.210 0.000 0.988 378 Y CA -0.911 57.262 58.100 0.121 0.000 1.078 378 Y CB 1.876 40.386 38.460 0.082 0.000 1.203 378 Y HN 0.490 nan 8.280 nan 0.000 0.453 379 c N 2.462 121.292 118.600 0.383 0.000 2.417 379 c HA 0.333 4.902 4.570 -0.001 0.000 0.324 379 c C 0.002 174.235 174.090 0.238 0.000 1.240 379 c CA -1.150 55.364 56.329 0.309 0.000 1.632 379 c CB 0.987 43.680 42.510 0.305 0.000 2.241 379 c HN 0.790 nan 8.230 nan 0.000 0.499 380 N N 1.329 120.130 118.700 0.168 0.000 2.482 380 N HA 0.126 4.866 4.740 -0.001 0.000 0.242 380 N C 0.950 176.518 175.510 0.098 0.000 1.100 380 N CA 0.097 53.225 53.050 0.129 0.000 0.946 380 N CB 0.735 39.276 38.487 0.090 0.000 1.227 380 N HN 0.838 nan 8.380 nan 0.000 0.508 381 T N -1.160 113.462 114.554 0.114 0.000 3.105 381 T HA -0.022 4.327 4.350 -0.001 0.000 0.253 381 T C 1.572 176.304 174.700 0.054 0.000 1.047 381 T CA 0.440 62.561 62.100 0.035 0.000 0.944 381 T CB -0.441 68.466 68.868 0.064 0.000 1.016 381 T HN 0.405 nan 8.240 nan 0.000 0.544 382 T N 1.080 115.692 114.554 0.097 0.000 2.788 382 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 382 T C 1.818 176.548 174.700 0.050 0.000 1.044 382 T CA 0.961 63.129 62.100 0.113 0.000 1.139 382 T CB -0.445 68.477 68.868 0.089 0.000 0.867 382 T HN 0.445 nan 8.240 nan 0.000 0.454 383 K N 0.842 121.238 120.400 -0.006 0.000 2.057 383 K HA 0.088 4.407 4.320 -0.001 0.000 0.207 383 K C 2.340 178.837 176.600 -0.173 0.000 1.049 383 K CA 1.337 57.588 56.287 -0.060 0.000 0.931 383 K CB -0.466 32.003 32.500 -0.052 0.000 0.714 383 K HN 0.328 nan 8.250 nan 0.000 0.440 384 L N 0.339 121.376 121.223 -0.311 0.000 2.056 384 L HA -0.049 4.290 4.340 -0.001 0.000 0.207 384 L C 0.063 176.446 176.870 -0.812 0.000 1.078 384 L CA 1.120 55.562 54.840 -0.662 0.000 0.749 384 L CB 0.155 41.687 42.059 -0.879 0.000 0.901 384 L HN -0.058 nan 8.230 nan 0.000 0.433 385 F N 1.581 121.384 119.950 -0.244 0.000 2.334 385 F HA 0.256 4.782 4.527 -0.001 0.000 0.367 385 F C 0.545 176.352 175.800 0.012 0.000 1.115 385 F CA -0.758 57.140 58.000 -0.170 0.000 1.116 385 F CB 0.541 39.453 39.000 -0.146 0.000 1.230 385 F HN 0.167 nan 8.300 nan 0.000 0.484 386 N N 0.344 119.133 118.700 0.149 0.000 2.217 386 N HA 0.037 4.777 4.740 -0.001 0.000 0.239 386 N C -0.508 175.064 175.510 0.104 0.000 1.330 386 N CA -0.155 52.959 53.050 0.108 0.000 0.838 386 N CB 0.583 39.079 38.487 0.014 0.000 1.287 386 N HN 0.304 nan 8.380 nan 0.000 0.498 387 S N 1.488 117.310 115.700 0.204 0.000 2.509 387 S HA 0.761 5.230 4.470 -0.001 0.000 0.297 387 S C -0.150 174.441 174.600 -0.015 0.000 1.118 387 S CA -0.707 57.545 58.200 0.085 0.000 1.074 387 S CB 0.522 63.848 63.200 0.209 0.000 1.038 387 S HN 0.276 nan 8.310 nan 0.000 0.498 388 I N 1.518 121.972 120.570 -0.195 0.000 2.892 388 I HA 0.651 4.821 4.170 -0.001 0.000 0.306 388 I C -1.430 174.470 176.117 -0.362 0.000 1.078 388 I CA -0.839 60.377 61.300 -0.140 0.000 1.032 388 I CB 1.161 39.128 38.000 -0.055 0.000 1.229 388 I HN 0.724 nan 8.210 nan 0.000 0.435 389 H N 1.734 120.761 119.070 -0.071 0.000 2.589 389 H HA 0.454 5.010 4.556 -0.001 0.000 0.351 389 H C -0.450 174.865 175.328 -0.021 0.000 1.074 389 H CA -0.347 55.668 56.048 -0.055 0.000 1.203 389 H CB 1.246 30.950 29.762 -0.096 0.000 1.558 389 H HN 0.743 nan 8.280 nan 0.000 0.522 390 N N 1.193 119.960 118.700 0.113 0.000 2.727 390 N HA -0.206 4.533 4.740 -0.001 0.000 0.249 390 N C -0.818 174.718 175.510 0.044 0.000 1.048 390 N CA 0.837 53.932 53.050 0.075 0.000 0.714 390 N CB -0.350 38.194 38.487 0.097 0.000 0.959 390 N HN 0.408 nan 8.380 nan 0.000 0.544 414 T N 6.204 120.741 114.554 -0.029 0.000 2.812 414 T HA 0.568 4.918 4.350 -0.001 0.000 0.282 414 T C -0.184 174.522 174.700 0.010 0.000 0.990 414 T CA -0.563 61.542 62.100 0.009 0.000 0.960 414 T CB 1.704 70.587 68.868 0.024 0.000 0.948 414 T HN 0.225 nan 8.240 nan 0.000 0.438 415 L N 5.556 126.802 121.223 0.038 0.000 2.305 415 L HA 0.361 4.701 4.340 -0.001 0.000 0.281 415 L C -1.809 175.127 176.870 0.110 0.000 1.085 415 L CA -1.927 52.946 54.840 0.056 0.000 0.813 415 L CB 0.940 43.034 42.059 0.059 0.000 1.157 415 L HN 0.391 nan 8.230 nan 0.000 0.436 416 P HA 0.153 nan 4.420 nan 0.000 0.226 416 P C -0.204 177.189 177.300 0.156 0.000 1.832 416 P CA -0.376 62.798 63.100 0.123 0.000 1.092 416 P CB 0.345 32.096 31.700 0.084 0.000 1.873 417 c N 3.137 121.857 118.600 0.201 0.000 2.657 417 c HA 0.267 4.837 4.570 -0.001 0.000 0.404 417 c C 1.176 175.404 174.090 0.230 0.000 1.291 417 c CA -0.057 56.430 56.329 0.263 0.000 2.218 417 c CB -0.293 42.433 42.510 0.359 0.000 2.687 417 c HN 0.450 nan 8.230 nan 0.000 0.634 418 R N 2.568 123.207 120.500 0.232 0.000 2.637 418 R HA 0.693 5.033 4.340 -0.001 0.000 0.291 418 R C -1.181 175.187 176.300 0.114 0.000 0.963 418 R CA -0.467 55.713 56.100 0.133 0.000 0.901 418 R CB 1.358 31.701 30.300 0.071 0.000 1.160 418 R HN 0.599 nan 8.270 nan 0.000 0.457 419 I N 2.711 123.282 120.570 0.001 0.000 2.354 419 I HA 0.437 4.607 4.170 -0.001 0.000 0.292 419 I C -0.072 176.015 176.117 -0.049 0.000 0.989 419 I CA -0.641 60.570 61.300 -0.149 0.000 1.188 419 I CB 1.504 39.373 38.000 -0.219 0.000 1.342 419 I HN 0.368 nan 8.210 nan 0.000 0.457 420 R N 4.633 125.150 120.500 0.029 0.000 2.628 420 R HA 0.256 4.596 4.340 -0.001 0.000 0.288 420 R C 0.125 176.497 176.300 0.120 0.000 0.980 420 R CA -0.686 55.439 56.100 0.043 0.000 0.891 420 R CB 2.162 32.455 30.300 -0.013 0.000 1.188 420 R HN 0.659 nan 8.270 nan 0.000 0.450 421 Q N 1.897 121.752 119.800 0.093 0.000 2.425 421 Q HA 0.177 4.516 4.340 -0.001 0.000 0.204 421 Q C 0.081 176.159 176.000 0.129 0.000 0.933 421 Q CA 0.752 56.651 55.803 0.159 0.000 0.939 421 Q CB 0.400 29.214 28.738 0.126 0.000 1.044 421 Q HN 0.484 nan 8.270 nan 0.000 0.513 422 I N 1.501 122.101 120.570 0.049 0.000 2.389 422 I HA 0.490 4.660 4.170 -0.001 0.000 0.288 422 I C -0.952 175.151 176.117 -0.023 0.000 0.999 422 I CA -0.992 60.311 61.300 0.006 0.000 1.129 422 I CB 1.921 39.915 38.000 -0.010 0.000 1.288 422 I HN 0.160 nan 8.210 nan 0.000 0.444 423 I N 5.652 126.184 120.570 -0.065 0.000 2.769 423 I HA 0.423 4.593 4.170 -0.001 0.000 0.298 423 I C -0.825 175.264 176.117 -0.045 0.000 1.128 423 I CA -0.659 60.597 61.300 -0.073 0.000 1.031 423 I CB 2.083 39.879 38.000 -0.341 0.000 1.235 423 I HN 0.475 nan 8.210 nan 0.000 0.423 424 N N 6.250 124.958 118.700 0.013 0.000 2.444 424 N HA 0.366 5.105 4.740 -0.001 0.000 0.255 424 N C -0.926 174.608 175.510 0.040 0.000 1.255 424 N CA 0.158 53.222 53.050 0.024 0.000 0.933 424 N CB 0.882 39.401 38.487 0.052 0.000 1.143 424 N HN 0.510 nan 8.380 nan 0.000 0.453 425 M N 1.480 121.087 119.600 0.011 0.000 2.268 425 M HA 0.216 4.696 4.480 -0.001 0.000 0.344 425 M C 1.149 177.458 176.300 0.015 0.000 1.106 425 M CA -0.803 54.489 55.300 -0.013 0.000 1.010 425 M CB 1.743 34.255 32.600 -0.147 0.000 1.649 425 M HN 0.676 nan 8.290 nan 0.000 0.443 426 W N 2.067 123.302 121.300 -0.108 0.000 2.402 426 W HA -0.084 4.576 4.660 -0.001 0.000 0.286 426 W C 0.876 177.363 176.519 -0.053 0.000 1.221 426 W CA 0.828 58.128 57.345 -0.075 0.000 1.257 426 W CB -0.824 28.571 29.460 -0.108 0.000 1.120 426 W HN 0.723 nan 8.180 nan 0.000 0.551 427 Q N 1.321 120.526 119.800 -0.992 0.000 2.084 427 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 427 Q C 0.614 176.367 176.000 -0.413 0.000 0.978 427 Q CA 2.101 57.303 55.803 -1.000 0.000 0.844 427 Q CB -0.001 28.046 28.738 -1.152 0.000 0.898 427 Q HN 0.593 nan 8.270 nan 0.000 0.426 428 E N -2.047 117.993 120.200 -0.267 0.000 2.437 428 E HA 0.409 4.759 4.350 -0.001 0.000 0.280 428 E C -1.346 175.199 176.600 -0.092 0.000 1.044 428 E CA -0.775 55.539 56.400 -0.142 0.000 0.826 428 E CB 1.231 30.845 29.700 -0.143 0.000 1.358 428 E HN -0.192 nan 8.360 nan 0.000 0.459 429 V N 0.922 120.803 119.914 -0.055 0.000 2.406 429 V HA 0.706 4.825 4.120 -0.001 0.000 0.272 429 V C 0.571 176.642 176.094 -0.037 0.000 1.043 429 V CA 0.909 63.189 62.300 -0.033 0.000 0.915 429 V CB -0.085 31.728 31.823 -0.017 0.000 0.988 429 V HN 0.941 nan 8.190 nan 0.000 0.466 430 G N 5.108 113.888 108.800 -0.033 0.000 2.356 430 G HA2 0.185 4.144 3.960 -0.001 0.000 0.288 430 G HA3 0.185 4.144 3.960 -0.001 0.000 0.288 430 G C -1.311 173.567 174.900 -0.035 0.000 1.302 430 G CA -1.122 43.958 45.100 -0.034 0.000 0.887 430 G HN 0.526 nan 8.290 nan 0.000 0.521 431 R N -0.241 120.235 120.500 -0.039 0.000 2.368 431 R HA 0.717 5.057 4.340 -0.001 0.000 0.302 431 R C -0.029 176.229 176.300 -0.071 0.000 1.002 431 R CA -0.028 56.045 56.100 -0.045 0.000 0.929 431 R CB 1.795 32.072 30.300 -0.038 0.000 1.073 431 R HN 0.921 nan 8.270 nan 0.000 0.464 432 A N 3.427 126.197 122.820 -0.083 0.000 2.342 432 A HA 0.560 4.879 4.320 -0.001 0.000 0.323 432 A C -0.835 176.645 177.584 -0.173 0.000 1.125 432 A CA -0.708 51.239 52.037 -0.151 0.000 0.785 432 A CB 1.439 20.360 19.000 -0.133 0.000 1.221 432 A HN 0.743 nan 8.150 nan 0.000 0.463 433 M N 2.517 121.971 119.600 -0.242 0.000 2.311 433 M HA 0.653 5.133 4.480 -0.001 0.000 0.325 433 M C -2.120 174.010 176.300 -0.282 0.000 1.061 433 M CA -0.409 54.798 55.300 -0.156 0.000 0.957 433 M CB 1.165 33.711 32.600 -0.089 0.000 1.646 433 M HN 0.712 nan 8.290 nan 0.000 0.434 434 Y N 2.367 122.711 120.300 0.074 0.000 2.429 434 Y HA 0.688 5.238 4.550 -0.001 0.000 0.342 434 Y C 0.401 176.367 175.900 0.109 0.000 1.004 434 Y CA -0.743 57.444 58.100 0.144 0.000 1.075 434 Y CB 1.913 40.560 38.460 0.312 0.000 1.214 434 Y HN 0.801 nan 8.280 nan 0.000 0.455 435 A N 4.747 127.704 122.820 0.228 0.000 2.406 435 A HA 0.383 4.703 4.320 -0.001 0.000 0.243 435 A C -2.103 175.563 177.584 0.136 0.000 1.082 435 A CA -1.071 51.049 52.037 0.139 0.000 0.786 435 A CB -0.496 18.566 19.000 0.103 0.000 1.029 435 A HN 0.567 nan 8.150 nan 0.000 0.495 436 P HA 0.251 nan 4.420 nan 0.000 0.272 436 P C -2.545 174.782 177.300 0.045 0.000 1.230 436 P CA -0.855 62.282 63.100 0.062 0.000 0.788 436 P CB -0.082 31.644 31.700 0.044 0.000 0.949 437 P HA 0.071 nan 4.420 nan 0.000 0.275 437 P C 0.932 178.240 177.300 0.013 0.000 1.276 437 P CA -0.164 62.944 63.100 0.013 0.000 0.782 437 P CB 0.481 32.180 31.700 -0.001 0.000 0.851 438 S N 2.933 118.641 115.700 0.013 0.000 2.453 438 S HA -0.040 4.430 4.470 -0.001 0.000 0.231 438 S C 0.687 175.294 174.600 0.011 0.000 1.005 438 S CA 0.501 58.709 58.200 0.012 0.000 0.949 438 S CB -0.217 62.990 63.200 0.012 0.000 0.774 438 S HN 0.448 nan 8.310 nan 0.000 0.510 439 K N 0.099 120.505 120.400 0.010 0.000 2.270 439 K HA 0.533 4.852 4.320 -0.001 0.000 0.255 439 K C 1.199 177.808 176.600 0.016 0.000 0.936 439 K CA -0.233 56.062 56.287 0.012 0.000 0.809 439 K CB 1.561 34.068 32.500 0.012 0.000 1.131 439 K HN 0.101 nan 8.250 nan 0.000 0.427 440 G N 2.260 111.071 108.800 0.018 0.000 2.418 440 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 440 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 440 G C 0.216 175.133 174.900 0.028 0.000 1.158 440 G CA 0.953 46.066 45.100 0.022 0.000 0.771 440 G HN 0.747 nan 8.290 nan 0.000 0.545 441 N N -1.143 117.575 118.700 0.029 0.000 2.296 441 N HA 0.570 5.309 4.740 -0.001 0.000 0.294 441 N C -1.270 174.265 175.510 0.042 0.000 1.033 441 N CA -0.766 52.306 53.050 0.037 0.000 0.839 441 N CB 2.037 40.543 38.487 0.033 0.000 1.395 441 N HN 0.064 nan 8.380 nan 0.000 0.479 442 I N 0.814 121.423 120.570 0.065 0.000 2.433 442 I HA 0.349 4.519 4.170 -0.001 0.000 0.292 442 I C -0.112 176.056 176.117 0.085 0.000 1.001 442 I CA -0.901 60.451 61.300 0.086 0.000 1.119 442 I CB 2.203 40.278 38.000 0.126 0.000 1.289 442 I HN 0.645 nan 8.210 nan 0.000 0.438 443 T N 5.302 119.886 114.554 0.050 0.000 2.749 443 T HA 0.396 4.745 4.350 -0.001 0.000 0.287 443 T C -0.948 173.754 174.700 0.003 0.000 0.970 443 T CA -0.245 61.864 62.100 0.016 0.000 0.980 443 T CB 0.494 69.365 68.868 0.004 0.000 0.924 443 T HN 0.669 nan 8.240 nan 0.000 0.456 444 c N 8.264 126.843 118.600 -0.036 0.000 2.396 444 c HA 0.767 5.337 4.570 -0.001 0.000 0.321 444 c C -0.686 173.350 174.090 -0.090 0.000 1.233 444 c CA -0.972 55.317 56.329 -0.068 0.000 1.440 444 c CB -0.025 42.412 42.510 -0.122 0.000 2.110 444 c HN 0.865 nan 8.230 nan 0.000 0.473 445 I N 3.517 124.040 120.570 -0.079 0.000 2.465 445 I HA 0.736 4.905 4.170 -0.001 0.000 0.291 445 I C -0.353 175.706 176.117 -0.097 0.000 1.014 445 I CA -0.038 61.213 61.300 -0.081 0.000 1.093 445 I CB 1.244 39.212 38.000 -0.054 0.000 1.267 445 I HN 0.523 nan 8.210 nan 0.000 0.431 446 S N 3.760 119.387 115.700 -0.121 0.000 2.595 446 S HA 0.578 5.048 4.470 -0.001 0.000 0.281 446 S C -1.311 173.223 174.600 -0.109 0.000 1.117 446 S CA -0.564 57.558 58.200 -0.130 0.000 0.873 446 S CB 2.721 65.792 63.200 -0.215 0.000 1.108 446 S HN 0.767 nan 8.310 nan 0.000 0.477 447 D N 0.998 121.344 120.400 -0.091 0.000 2.619 447 D HA 0.547 5.186 4.640 -0.001 0.000 0.241 447 D C -1.219 175.030 176.300 -0.085 0.000 1.087 447 D CA -0.461 53.491 54.000 -0.080 0.000 0.851 447 D CB 1.191 41.957 40.800 -0.057 0.000 1.474 447 D HN 0.425 nan 8.370 nan 0.000 0.478 448 I N 2.135 122.647 120.570 -0.096 0.000 2.354 448 I HA 0.209 4.378 4.170 -0.001 0.000 0.292 448 I C 1.422 177.488 176.117 -0.084 0.000 0.989 448 I CA -0.378 60.865 61.300 -0.096 0.000 1.188 448 I CB 2.093 40.020 38.000 -0.122 0.000 1.342 448 I HN 0.458 nan 8.210 nan 0.000 0.457 449 T N 0.640 115.162 114.554 -0.053 0.000 3.001 449 T HA 0.460 4.810 4.350 -0.001 0.000 0.251 449 T C 0.520 175.207 174.700 -0.023 0.000 1.040 449 T CA 0.011 62.089 62.100 -0.037 0.000 0.985 449 T CB 0.516 69.395 68.868 0.019 0.000 1.011 449 T HN 0.781 nan 8.240 nan 0.000 0.509 450 G N 0.355 109.139 108.800 -0.026 0.000 2.495 450 G HA2 0.571 4.531 3.960 -0.001 0.000 0.294 450 G HA3 0.571 4.531 3.960 -0.001 0.000 0.294 450 G C -2.288 172.602 174.900 -0.016 0.000 1.397 450 G CA -1.026 44.069 45.100 -0.008 0.000 0.790 450 G HN 0.317 nan 8.290 nan 0.000 0.486 451 L N -0.439 120.780 121.223 -0.006 0.000 2.354 451 L HA 0.683 5.022 4.340 -0.001 0.000 0.264 451 L C -0.706 176.163 176.870 -0.003 0.000 1.008 451 L CA -0.961 53.877 54.840 -0.005 0.000 0.819 451 L CB 2.394 44.445 42.059 -0.014 0.000 1.339 451 L HN 0.309 nan 8.230 nan 0.000 0.420 452 L N 3.260 124.481 121.223 -0.003 0.000 2.341 452 L HA 0.675 5.014 4.340 -0.001 0.000 0.278 452 L C -0.905 175.962 176.870 -0.005 0.000 1.005 452 L CA -0.421 54.423 54.840 0.007 0.000 0.818 452 L CB 1.958 44.022 42.059 0.009 0.000 1.259 452 L HN 0.404 nan 8.230 nan 0.000 0.418 453 L N 1.782 123.015 121.223 0.017 0.000 2.393 453 L HA 0.725 5.065 4.340 -0.001 0.000 0.260 453 L C -0.501 176.426 176.870 0.095 0.000 1.002 453 L CA -0.461 54.405 54.840 0.043 0.000 0.818 453 L CB 2.682 44.778 42.059 0.061 0.000 1.369 453 L HN 0.500 nan 8.230 nan 0.000 0.412 454 T N 1.079 115.703 114.554 0.117 0.000 2.903 454 T HA 0.705 5.055 4.350 -0.001 0.000 0.299 454 T C -1.426 173.283 174.700 0.014 0.000 1.093 454 T CA -0.627 61.517 62.100 0.074 0.000 1.002 454 T CB 1.774 70.645 68.868 0.005 0.000 1.127 454 T HN 0.799 nan 8.240 nan 0.000 0.488 455 R N 2.180 122.576 120.500 -0.174 0.000 2.808 455 R HA 0.567 4.906 4.340 -0.001 0.000 0.272 455 R C -0.447 175.638 176.300 -0.360 0.000 0.995 455 R CA -0.818 54.946 56.100 -0.560 0.000 0.917 455 R CB 0.820 30.234 30.300 -1.477 0.000 1.217 455 R HN 0.343 nan 8.270 nan 0.000 0.471 456 D N 0.559 120.758 120.400 -0.335 0.000 2.117 456 D HA -0.019 4.621 4.640 -0.001 0.000 0.197 456 D C 1.356 177.535 176.300 -0.203 0.000 0.987 456 D CA 2.270 56.139 54.000 -0.218 0.000 0.829 456 D CB -0.276 40.424 40.800 -0.166 0.000 0.961 456 D HN 0.838 nan 8.370 nan 0.000 0.460 457 G N 0.107 108.756 108.800 -0.252 0.000 2.601 457 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.306 457 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.306 457 G C 1.159 175.971 174.900 -0.147 0.000 1.172 457 G CA 1.177 46.157 45.100 -0.201 0.000 0.966 457 G HN 1.151 nan 8.290 nan 0.000 0.542 458 G N -1.165 107.568 108.800 -0.112 0.000 2.217 458 G HA2 0.010 3.969 3.960 -0.001 0.000 0.246 458 G HA3 0.010 3.969 3.960 -0.001 0.000 0.246 458 G C 0.570 175.428 174.900 -0.071 0.000 0.990 458 G CA 1.269 46.319 45.100 -0.084 0.000 0.627 458 G HN 2.169 nan 8.290 nan 0.000 0.522 459 E N -0.641 119.511 120.200 -0.080 0.000 2.328 459 E HA -0.273 4.077 4.350 -0.001 0.000 0.233 459 E C 0.757 177.327 176.600 -0.051 0.000 1.219 459 E CA 1.831 58.192 56.400 -0.065 0.000 0.717 459 E CB -1.510 28.157 29.700 -0.055 0.000 1.210 459 E HN 1.203 nan 8.360 nan 0.000 0.381 460 N N -0.290 118.379 118.700 -0.052 0.000 1.627 460 N HA -0.174 4.565 4.740 -0.001 0.000 0.247 460 N C -0.823 174.665 175.510 -0.036 0.000 0.873 460 N CA 1.137 54.163 53.050 -0.041 0.000 1.396 460 N CB -0.937 37.530 38.487 -0.033 0.000 1.920 460 N HN 0.206 nan 8.380 nan 0.000 0.329 461 K N 0.088 120.470 120.400 -0.029 0.000 3.125 461 K HA -0.181 4.139 4.320 -0.001 0.000 0.268 461 K C -0.689 175.898 176.600 -0.023 0.000 1.078 461 K CA 1.378 57.650 56.287 -0.025 0.000 0.775 461 K CB -2.205 30.279 32.500 -0.027 0.000 1.253 461 K HN 0.667 nan 8.250 nan 0.000 0.486 462 T N 0.269 114.810 114.554 -0.021 0.000 3.530 462 T HA -0.237 4.113 4.350 -0.001 0.000 0.365 462 T C 0.867 175.557 174.700 -0.018 0.000 0.763 462 T CA 1.326 63.415 62.100 -0.018 0.000 1.822 462 T CB -0.578 68.281 68.868 -0.014 0.000 1.832 462 T HN 0.493 nan 8.240 nan 0.000 0.684 463 E N 1.124 121.311 120.200 -0.022 0.000 2.110 463 E HA -0.109 4.241 4.350 -0.001 0.000 0.193 463 E C 1.247 177.835 176.600 -0.020 0.000 0.988 463 E CA 1.013 57.399 56.400 -0.022 0.000 0.804 463 E CB -0.350 29.332 29.700 -0.030 0.000 0.745 463 E HN 0.903 nan 8.360 nan 0.000 0.458 464 N N 1.237 119.924 118.700 -0.021 0.000 2.735 464 N HA -0.208 4.532 4.740 -0.001 0.000 0.248 464 N C -0.858 174.641 175.510 -0.019 0.000 1.083 464 N CA 0.581 53.620 53.050 -0.018 0.000 0.703 464 N CB -1.714 36.765 38.487 -0.013 0.000 1.005 464 N HN 0.340 nan 8.380 nan 0.000 0.550 465 N N -0.511 118.173 118.700 -0.026 0.000 2.497 465 N HA 0.209 4.948 4.740 -0.001 0.000 0.271 465 N C 0.224 175.718 175.510 -0.026 0.000 1.142 465 N CA -0.504 52.531 53.050 -0.026 0.000 0.965 465 N CB 0.945 39.411 38.487 -0.035 0.000 1.077 465 N HN -0.040 nan 8.380 nan 0.000 0.462 466 D N 0.164 120.556 120.400 -0.014 0.000 2.144 466 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 466 D C 0.414 176.708 176.300 -0.010 0.000 0.984 466 D CA 1.360 55.357 54.000 -0.005 0.000 0.834 466 D CB -0.568 40.237 40.800 0.008 0.000 0.955 466 D HN 0.805 nan 8.370 nan 0.000 0.465 467 T N -0.541 114.005 114.554 -0.015 0.000 2.898 467 T HA 0.358 4.708 4.350 -0.001 0.000 0.301 467 T C 0.044 174.702 174.700 -0.071 0.000 1.049 467 T CA -0.564 61.525 62.100 -0.020 0.000 1.095 467 T CB 1.570 70.431 68.868 -0.012 0.000 0.976 467 T HN -0.224 nan 8.240 nan 0.000 0.539 468 E N 1.019 121.183 120.200 -0.060 0.000 2.238 468 E HA 0.640 4.990 4.350 -0.001 0.000 0.267 468 E C -0.743 175.772 176.600 -0.141 0.000 0.887 468 E CA -0.558 55.724 56.400 -0.197 0.000 0.769 468 E CB 1.956 31.498 29.700 -0.263 0.000 1.187 468 E HN 0.654 nan 8.360 nan 0.000 0.416 469 I N 2.931 123.330 120.570 -0.284 0.000 2.406 469 I HA 0.439 4.609 4.170 -0.001 0.000 0.290 469 I C -0.956 174.988 176.117 -0.288 0.000 0.999 469 I CA -0.707 60.525 61.300 -0.114 0.000 1.124 469 I CB 0.887 38.852 38.000 -0.058 0.000 1.289 469 I HN 0.356 nan 8.210 nan 0.000 0.441 470 F N 4.723 124.725 119.950 0.086 0.000 2.495 470 F HA 0.642 5.169 4.527 -0.001 0.000 0.327 470 F C 0.162 175.972 175.800 0.017 0.000 1.103 470 F CA -0.608 57.429 58.000 0.063 0.000 0.949 470 F CB 1.794 40.869 39.000 0.126 0.000 1.142 470 F HN 0.259 nan 8.300 nan 0.000 0.457 471 R N 2.677 123.222 120.500 0.075 0.000 2.807 471 R HA 0.519 4.858 4.340 -0.001 0.000 0.276 471 R C -2.594 173.620 176.300 -0.143 0.000 0.979 471 R CA -1.962 54.108 56.100 -0.050 0.000 0.928 471 R CB 1.815 32.108 30.300 -0.012 0.000 1.191 471 R HN 0.276 nan 8.270 nan 0.000 0.471 472 P HA 0.165 nan 4.420 nan 0.000 0.285 472 P C -0.302 176.968 177.300 -0.050 0.000 1.282 472 P CA -0.131 62.841 63.100 -0.212 0.000 0.778 472 P CB 0.522 32.137 31.700 -0.142 0.000 1.222 473 G N -3.523 105.272 108.800 -0.009 0.000 2.554 473 G HA2 0.612 4.572 3.960 -0.001 0.000 0.306 473 G HA3 0.612 4.572 3.960 -0.001 0.000 0.306 473 G C -0.851 174.069 174.900 0.032 0.000 1.320 473 G CA -0.011 45.100 45.100 0.019 0.000 0.800 473 G HN 0.810 nan 8.290 nan 0.000 0.481 474 G N -2.869 105.949 108.800 0.029 0.000 2.320 474 G HA2 0.583 4.543 3.960 -0.001 0.000 0.274 474 G HA3 0.583 4.543 3.960 -0.001 0.000 0.274 474 G C 0.878 175.793 174.900 0.025 0.000 1.324 474 G CA 1.324 46.435 45.100 0.020 0.000 0.957 474 G HN 2.615 nan 8.290 nan 0.000 0.481 475 G N -0.851 107.958 108.800 0.014 0.000 2.225 475 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.254 475 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.254 475 G C 0.133 175.067 174.900 0.057 0.000 0.988 475 G CA 1.346 46.470 45.100 0.040 0.000 0.625 475 G HN 1.465 nan 8.290 nan 0.000 0.527 476 D N 0.846 121.262 120.400 0.027 0.000 2.373 476 D HA 0.535 5.174 4.640 -0.001 0.000 0.227 476 D C 1.864 178.149 176.300 -0.025 0.000 1.091 476 D CA -0.732 53.286 54.000 0.030 0.000 0.840 476 D CB 0.448 41.265 40.800 0.028 0.000 1.060 476 D HN -0.038 nan 8.370 nan 0.000 0.502 477 M N 2.994 122.626 119.600 0.054 0.000 2.159 477 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 477 M C 1.618 177.727 176.300 -0.319 0.000 1.063 477 M CA 1.332 56.633 55.300 0.001 0.000 1.110 477 M CB -0.537 32.415 32.600 0.587 0.000 1.374 477 M HN 0.400 nan 8.290 nan 0.000 0.411 478 K N 0.109 120.458 120.400 -0.085 0.000 2.097 478 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 478 K C 1.571 178.098 176.600 -0.121 0.000 1.049 478 K CA 1.310 57.597 56.287 -0.000 0.000 0.933 478 K CB -0.201 32.202 32.500 -0.162 0.000 0.717 478 K HN 0.290 nan 8.250 nan 0.000 0.442 479 D N 0.816 121.127 120.400 -0.148 0.000 2.123 479 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 479 D C 1.511 177.659 176.300 -0.252 0.000 0.992 479 D CA 1.208 55.120 54.000 -0.147 0.000 0.833 479 D CB -0.428 40.358 40.800 -0.023 0.000 0.954 479 D HN 0.217 nan 8.370 nan 0.000 0.455 480 N N -0.180 118.244 118.700 -0.460 0.000 2.104 480 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 480 N C 1.707 176.939 175.510 -0.463 0.000 1.024 480 N CA 1.011 53.712 53.050 -0.582 0.000 0.853 480 N CB -0.286 37.570 38.487 -1.052 0.000 1.008 480 N HN 0.381 nan 8.380 nan 0.000 0.424 481 W N 1.069 122.376 121.300 0.012 0.000 2.388 481 W HA 0.010 4.669 4.660 -0.001 0.000 0.294 481 W C 2.317 178.812 176.519 -0.039 0.000 1.212 481 W CA -0.026 57.326 57.345 0.012 0.000 1.271 481 W CB -0.043 29.448 29.460 0.051 0.000 1.126 481 W HN -0.017 nan 8.180 nan 0.000 0.535 482 R N 0.617 121.134 120.500 0.028 0.000 2.096 482 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 482 R C 2.416 178.669 176.300 -0.078 0.000 1.127 482 R CA 1.963 57.999 56.100 -0.106 0.000 0.968 482 R CB -0.898 29.194 30.300 -0.346 0.000 0.861 482 R HN 0.190 nan 8.270 nan 0.000 0.440 483 S N 0.913 116.565 115.700 -0.079 0.000 2.368 483 S HA -0.178 4.292 4.470 -0.001 0.000 0.225 483 S C 1.761 176.418 174.600 0.096 0.000 1.030 483 S CA 1.197 59.371 58.200 -0.042 0.000 0.999 483 S CB -0.202 62.959 63.200 -0.064 0.000 0.844 483 S HN 0.370 nan 8.310 nan 0.000 0.459 484 E N 1.142 121.393 120.200 0.085 0.000 2.106 484 E HA 0.064 4.413 4.350 -0.001 0.000 0.192 484 E C 1.773 178.341 176.600 -0.053 0.000 0.984 484 E CA 1.101 57.547 56.400 0.076 0.000 0.806 484 E CB -0.254 29.525 29.700 0.131 0.000 0.750 484 E HN 0.533 nan 8.360 nan 0.000 0.458 485 L N 0.982 122.201 121.223 -0.007 0.000 2.592 485 L HA 0.021 4.360 4.340 -0.001 0.000 0.227 485 L C 2.017 178.795 176.870 -0.153 0.000 1.127 485 L CA -0.130 54.691 54.840 -0.031 0.000 0.884 485 L CB -0.332 41.779 42.059 0.086 0.000 1.065 485 L HN 0.266 nan 8.230 nan 0.000 0.457 486 Y N 0.968 121.132 120.300 -0.225 0.000 2.181 486 Y HA -0.255 4.294 4.550 -0.001 0.000 0.288 486 Y C 2.467 178.167 175.900 -0.333 0.000 1.146 486 Y CA 1.387 59.334 58.100 -0.254 0.000 1.164 486 Y CB -0.791 37.512 38.460 -0.263 0.000 0.982 486 Y HN 0.156 nan 8.280 nan 0.000 0.515 487 K N 0.486 120.224 120.400 -1.103 0.000 2.097 487 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 487 K C 0.012 176.158 176.600 -0.757 0.000 1.049 487 K CA 0.970 56.620 56.287 -1.062 0.000 0.933 487 K CB -1.072 30.734 32.500 -1.157 0.000 0.717 487 K HN 0.443 nan 8.250 nan 0.000 0.442 488 Y N 2.045 122.121 120.300 -0.373 0.000 2.511 488 Y HA 0.090 4.640 4.550 -0.001 0.000 0.332 488 Y C 0.342 176.260 175.900 0.030 0.000 1.177 488 Y CA -0.547 57.473 58.100 -0.133 0.000 1.422 488 Y CB 0.744 39.169 38.460 -0.059 0.000 1.271 488 Y HN 0.047 nan 8.280 nan 0.000 0.550 489 K N 1.986 122.604 120.400 0.364 0.000 2.464 489 K HA 0.598 4.917 4.320 -0.001 0.000 0.253 489 K C -2.080 174.651 176.600 0.217 0.000 0.933 489 K CA -0.719 55.770 56.287 0.338 0.000 0.801 489 K CB 1.866 34.668 32.500 0.504 0.000 1.271 489 K HN 0.460 nan 8.250 nan 0.000 0.430 490 V N 4.857 124.862 119.914 0.151 0.000 2.384 490 V HA 0.459 4.578 4.120 -0.001 0.000 0.287 490 V C -0.276 175.898 176.094 0.133 0.000 1.020 490 V CA -0.555 61.823 62.300 0.131 0.000 0.850 490 V CB 1.106 32.985 31.823 0.094 0.000 0.987 490 V HN 0.614 nan 8.190 nan 0.000 0.436 491 V N 2.471 122.483 119.914 0.162 0.000 3.182 491 V HA 0.894 5.014 4.120 -0.001 0.000 0.308 491 V C -0.865 175.350 176.094 0.202 0.000 1.240 491 V CA -0.895 61.503 62.300 0.164 0.000 1.063 491 V CB 2.255 34.124 31.823 0.077 0.000 1.076 491 V HN 0.923 nan 8.190 nan 0.000 0.446 492 E N 1.075 121.350 120.200 0.124 0.000 2.393 492 E HA 0.734 5.084 4.350 -0.001 0.000 0.273 492 E C -0.317 176.278 176.600 -0.007 0.000 0.918 492 E CA -1.039 55.368 56.400 0.011 0.000 0.773 492 E CB 2.402 32.007 29.700 -0.159 0.000 1.275 492 E HN 0.820 nan 8.360 nan 0.000 0.451 493 I N 0.000 120.551 120.570 -0.032 0.000 2.984 493 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 493 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 493 I CB 0.000 37.981 38.000 -0.031 0.000 1.214 493 I HN 0.000 nan 8.210 nan 0.000 0.494