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 1b9t_1_A DATA FIRST_RESID 77 DATA SEQUENCE EPEWTYPRLS cQGSTFQKAL LISPHRFGEI KGNSAPLIIR EPFVAcGPKE DATA SEQUENCE cRHFALTHYA AQPGGYYNGT RKDRNKLRHL VSVKLGKIPT VENSIFHMAA DATA SEQUENCE WSGSAcHDGR EWTYIGVDGP DNDALVKIKY GEAYTDTYHS YAHNILRTQE DATA SEQUENCE SAcNcIGGDc YLMITDGSAS GISKCRFLKI REGRIIKEIL PTGRVEHTEE DATA SEQUENCE cTcGFASNKT IEcAcRDNSY TAKRPFVKLN VETDTAEIRL McTKTYLDTP DATA SEQUENCE RPDDGSIAGP cESNGDKWLG GIKGGFVHQR MASKIGRWYS RTMSKTNRMG DATA SEQUENCE MELYVRYDGD PWTDSDALTL SGVMVSIEEP GWYSFGFEIK DKKcDVPcIG DATA SEQUENCE IEMVHDGGKD TWHSAATAIY cLMGSGQLLW DTVTGVDMAL 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 77 E HA 0.000 nan 4.350 nan 0.000 0.291 77 E C 0.000 176.523 176.600 -0.128 0.000 1.382 77 E CA 0.000 56.340 56.400 -0.100 0.000 0.976 77 E CB 0.000 29.636 29.700 -0.107 0.000 0.812 78 P HA 0.136 nan 4.420 nan 0.000 0.272 78 P C -0.467 176.684 177.300 -0.248 0.000 1.230 78 P CA -0.172 62.839 63.100 -0.149 0.000 0.788 78 P CB 0.796 32.428 31.700 -0.114 0.000 0.949 79 E N 1.251 121.345 120.200 -0.175 0.000 2.250 79 E HA 0.125 4.476 4.350 0.001 0.000 0.265 79 E C -0.950 175.573 176.600 -0.129 0.000 1.033 79 E CA -0.708 55.575 56.400 -0.195 0.000 0.888 79 E CB 0.667 30.349 29.700 -0.029 0.000 1.151 79 E HN 0.460 nan 8.360 nan 0.000 0.412 80 W N 0.695 122.014 121.300 0.032 0.000 2.137 80 W HA 0.139 4.799 4.660 0.001 0.000 0.344 80 W C 0.604 177.064 176.519 -0.098 0.000 1.286 80 W CA -0.493 56.810 57.345 -0.071 0.000 1.240 80 W CB 0.730 30.085 29.460 -0.176 0.000 1.141 80 W HN 0.227 nan 8.180 nan 0.000 0.579 81 T N 2.393 117.026 114.554 0.132 0.000 2.817 81 T HA 0.240 4.591 4.350 0.001 0.000 0.293 81 T C -1.057 173.495 174.700 -0.246 0.000 0.964 81 T CA 0.068 62.177 62.100 0.015 0.000 1.085 81 T CB 0.042 68.938 68.868 0.048 0.000 0.921 81 T HN 0.119 nan 8.240 nan 0.000 0.502 82 Y N 3.311 123.587 120.300 -0.040 0.000 2.536 82 Y HA 0.456 5.007 4.550 0.001 0.000 0.347 82 Y C -2.042 173.743 175.900 -0.191 0.000 1.000 82 Y CA -2.595 55.412 58.100 -0.154 0.000 1.051 82 Y CB 1.672 40.074 38.460 -0.097 0.000 1.259 82 Y HN 0.442 nan 8.280 nan 0.000 0.468 83 P HA 0.367 nan 4.420 nan 0.000 0.281 83 P C -1.170 176.114 177.300 -0.027 0.000 1.252 83 P CA -0.417 62.603 63.100 -0.133 0.000 0.778 83 P CB 1.434 32.963 31.700 -0.286 0.000 0.895 84 R N 1.722 122.227 120.500 0.008 0.000 3.055 84 R HA 0.644 4.984 4.340 0.001 0.000 0.231 84 R C 0.050 176.362 176.300 0.021 0.000 1.443 84 R CA -1.164 54.942 56.100 0.011 0.000 1.063 84 R CB 0.209 30.519 30.300 0.016 0.000 1.514 84 R HN 0.265 nan 8.270 nan 0.000 0.510 85 L N 1.235 122.470 121.223 0.019 0.000 2.426 85 L HA 0.231 4.571 4.340 0.001 0.000 0.271 85 L C -0.014 176.878 176.870 0.037 0.000 1.169 85 L CA -0.276 54.583 54.840 0.031 0.000 0.836 85 L CB 1.057 43.131 42.059 0.026 0.000 1.112 85 L HN 0.652 nan 8.230 nan 0.000 0.465 86 S N 0.363 116.094 115.700 0.053 0.000 2.593 86 S HA 0.162 4.632 4.470 0.001 0.000 0.269 86 S C 0.015 174.635 174.600 0.033 0.000 1.334 86 S CA -1.025 57.202 58.200 0.045 0.000 1.015 86 S CB 0.725 63.968 63.200 0.070 0.000 0.912 86 S HN 0.577 nan 8.310 nan 0.000 0.541 87 c N 2.295 120.900 118.600 0.008 0.000 2.700 87 c HA 0.234 4.804 4.570 0.001 0.000 0.397 87 c C 0.992 175.091 174.090 0.015 0.000 1.301 87 c CA -0.658 55.672 56.329 0.001 0.000 2.219 87 c CB -0.405 42.091 42.510 -0.024 0.000 2.699 87 c HN 0.663 nan 8.230 nan 0.000 0.669 88 Q N 0.720 120.529 119.800 0.015 0.000 2.364 88 Q HA 0.547 4.888 4.340 0.001 0.000 0.267 88 Q C 0.388 176.403 176.000 0.024 0.000 0.999 88 Q CA 1.007 56.828 55.803 0.029 0.000 0.886 88 Q CB 0.915 29.665 28.738 0.020 0.000 1.243 88 Q HN 1.108 nan 8.270 nan 0.000 0.415 89 G N -0.306 108.527 108.800 0.054 0.000 2.321 89 G HA2 0.333 4.294 3.960 0.001 0.000 0.298 89 G HA3 0.333 4.294 3.960 0.001 0.000 0.298 89 G C -0.875 174.107 174.900 0.137 0.000 1.385 89 G CA -0.019 45.114 45.100 0.056 0.000 0.856 89 G HN 0.686 nan 8.290 nan 0.000 0.584 90 S N -1.919 113.881 115.700 0.165 0.000 2.976 90 S HA 0.586 5.056 4.470 0.001 0.000 0.252 90 S C 0.062 174.884 174.600 0.370 0.000 0.940 90 S CA 0.835 59.212 58.200 0.294 0.000 1.283 90 S CB 0.707 64.028 63.200 0.203 0.000 1.194 90 S HN 1.546 nan 8.310 nan 0.000 0.662 91 T N 0.685 115.395 114.554 0.260 0.000 2.821 91 T HA 0.691 5.042 4.350 0.001 0.000 0.306 91 T C -2.245 172.572 174.700 0.195 0.000 1.313 91 T CA -0.345 61.925 62.100 0.283 0.000 1.012 91 T CB 1.064 70.055 68.868 0.206 0.000 1.298 91 T HN 0.101 nan 8.240 nan 0.000 0.502 92 F N 2.522 122.401 119.950 -0.118 0.000 2.480 92 F HA 0.680 5.207 4.527 0.001 0.000 0.329 92 F C 0.489 176.335 175.800 0.076 0.000 1.091 92 F CA -0.568 57.359 58.000 -0.121 0.000 0.972 92 F CB 1.952 40.829 39.000 -0.205 0.000 1.150 92 F HN 0.354 nan 8.300 nan 0.000 0.467 93 Q N 1.455 121.360 119.800 0.175 0.000 2.456 93 Q HA 0.266 4.607 4.340 0.001 0.000 0.283 93 Q C -0.955 175.022 176.000 -0.040 0.000 1.084 93 Q CA -1.248 54.657 55.803 0.171 0.000 0.801 93 Q CB 2.821 31.584 28.738 0.041 0.000 1.434 93 Q HN 0.525 nan 8.270 nan 0.000 0.419 94 K N 0.586 120.851 120.400 -0.225 0.000 2.453 94 K HA 0.127 4.448 4.320 0.001 0.000 0.280 94 K C 0.224 176.579 176.600 -0.409 0.000 1.045 94 K CA 0.452 56.263 56.287 -0.793 0.000 1.059 94 K CB 0.400 32.729 32.500 -0.286 0.000 0.901 94 K HN 0.725 nan 8.250 nan 0.000 0.475 95 A N 4.819 127.378 122.820 -0.436 0.000 1.997 95 A HA 0.231 4.552 4.320 0.001 0.000 0.214 95 A C -0.064 177.444 177.584 -0.126 0.000 1.458 95 A CA 0.239 52.155 52.037 -0.201 0.000 0.692 95 A CB 0.157 19.068 19.000 -0.148 0.000 1.145 95 A HN 0.624 nan 8.150 nan 0.000 0.515 96 L N -1.408 119.748 121.223 -0.111 0.000 2.465 96 L HA 0.748 5.088 4.340 0.001 0.000 0.257 96 L C -1.790 175.061 176.870 -0.030 0.000 0.988 96 L CA -0.646 54.166 54.840 -0.047 0.000 0.827 96 L CB 2.237 44.290 42.059 -0.010 0.000 1.397 96 L HN 0.379 nan 8.230 nan 0.000 0.410 97 L N 4.200 125.423 121.223 -0.001 0.000 2.386 97 L HA 0.705 5.045 4.340 0.001 0.000 0.271 97 L C -1.570 175.333 176.870 0.055 0.000 0.993 97 L CA -0.282 54.574 54.840 0.027 0.000 0.819 97 L CB 1.879 43.949 42.059 0.019 0.000 1.294 97 L HN 0.475 nan 8.230 nan 0.000 0.414 98 I N 4.055 124.675 120.570 0.085 0.000 2.502 98 I HA 0.259 4.430 4.170 0.001 0.000 0.276 98 I C -0.067 176.134 176.117 0.141 0.000 1.057 98 I CA -0.032 61.344 61.300 0.127 0.000 1.163 98 I CB 0.853 38.964 38.000 0.185 0.000 1.288 98 I HN 0.654 nan 8.210 nan 0.000 0.479 99 S N 7.807 123.572 115.700 0.108 0.000 2.457 99 S HA 0.395 4.866 4.470 0.001 0.000 0.216 99 S C -1.430 173.185 174.600 0.025 0.000 1.392 99 S CA -1.302 56.953 58.200 0.093 0.000 1.102 99 S CB 0.528 63.752 63.200 0.039 0.000 1.114 99 S HN 0.272 nan 8.310 nan 0.000 0.484 100 P HA -0.085 nan 4.420 nan 0.000 0.221 100 P C 0.524 177.654 177.300 -0.283 0.000 1.145 100 P CA 1.018 64.071 63.100 -0.078 0.000 0.795 100 P CB -0.023 31.524 31.700 -0.255 0.000 0.775 101 H N -1.409 117.616 119.070 -0.074 0.000 2.538 101 H HA 0.240 4.797 4.556 0.001 0.000 0.286 101 H C 1.399 176.549 175.328 -0.296 0.000 1.035 101 H CA 0.127 56.033 56.048 -0.236 0.000 1.169 101 H CB 0.184 29.714 29.762 -0.385 0.000 1.417 101 H HN 0.018 nan 8.280 nan 0.000 0.567 102 R N 0.136 120.401 120.500 -0.391 0.000 2.317 102 R HA 0.056 4.397 4.340 0.001 0.000 0.208 102 R C -0.113 175.699 176.300 -0.814 0.000 0.914 102 R CA 0.173 55.904 56.100 -0.615 0.000 1.060 102 R CB 0.062 29.857 30.300 -0.843 0.000 1.015 102 R HN 0.212 nan 8.270 nan 0.000 0.498 103 F N -2.476 117.423 119.950 -0.085 0.000 2.838 103 F HA 0.315 4.843 4.527 0.001 0.000 0.329 103 F C 1.520 177.259 175.800 -0.103 0.000 1.116 103 F CA -0.457 57.491 58.000 -0.087 0.000 1.155 103 F CB 0.587 39.530 39.000 -0.095 0.000 1.106 103 F HN -0.130 nan 8.300 nan 0.000 0.538 104 G N 0.103 108.897 108.800 -0.011 0.000 3.609 104 G HA2 0.190 4.151 3.960 0.001 0.000 0.280 104 G HA3 0.190 4.151 3.960 0.001 0.000 0.280 104 G C 0.111 174.964 174.900 -0.079 0.000 1.155 104 G CA -0.195 44.866 45.100 -0.065 0.000 0.876 104 G HN 0.141 nan 8.290 nan 0.000 0.535 105 E N -0.432 119.749 120.200 -0.032 0.000 2.438 105 E HA 0.140 4.491 4.350 0.001 0.000 0.261 105 E C 1.191 177.790 176.600 -0.003 0.000 1.103 105 E CA -0.160 56.231 56.400 -0.015 0.000 0.959 105 E CB 1.274 30.975 29.700 0.002 0.000 0.958 105 E HN 0.113 nan 8.360 nan 0.000 0.447 106 I N 1.125 121.702 120.570 0.012 0.000 2.493 106 I HA -0.225 3.946 4.170 0.001 0.000 0.254 106 I C 1.823 177.948 176.117 0.013 0.000 1.160 106 I CA 1.165 62.476 61.300 0.019 0.000 1.445 106 I CB -0.063 37.955 38.000 0.031 0.000 1.086 106 I HN 0.421 nan 8.210 nan 0.000 0.433 107 K N 0.486 120.895 120.400 0.014 0.000 2.243 107 K HA 0.065 4.385 4.320 0.001 0.000 0.201 107 K C 1.291 177.900 176.600 0.015 0.000 1.051 107 K CA 0.343 56.638 56.287 0.014 0.000 0.970 107 K CB -0.066 32.442 32.500 0.015 0.000 0.755 107 K HN 0.338 nan 8.250 nan 0.000 0.465 108 G N 0.448 109.260 108.800 0.020 0.000 2.611 108 G HA2 -0.036 3.925 3.960 0.001 0.000 0.273 108 G HA3 -0.036 3.925 3.960 0.001 0.000 0.273 108 G C 0.153 175.062 174.900 0.016 0.000 1.305 108 G CA -0.363 44.755 45.100 0.029 0.000 1.010 108 G HN 0.148 nan 8.290 nan 0.000 0.509 109 N N -0.961 117.746 118.700 0.011 0.000 2.299 109 N HA 0.209 4.950 4.740 0.001 0.000 0.246 109 N C -0.137 175.361 175.510 -0.020 0.000 1.254 109 N CA -0.179 52.867 53.050 -0.006 0.000 0.879 109 N CB 1.031 39.511 38.487 -0.013 0.000 1.214 109 N HN 0.231 nan 8.380 nan 0.000 0.510 110 S N -0.105 115.588 115.700 -0.012 0.000 2.745 110 S HA 0.784 5.255 4.470 0.001 0.000 0.292 110 S C -0.083 174.501 174.600 -0.026 0.000 1.133 110 S CA -0.614 57.564 58.200 -0.036 0.000 0.998 110 S CB 1.962 65.140 63.200 -0.037 0.000 1.087 110 S HN 0.204 nan 8.310 nan 0.000 0.551 111 A N 2.782 125.576 122.820 -0.044 0.000 3.266 111 A HA 0.501 4.822 4.320 0.001 0.000 0.310 111 A C -2.923 174.629 177.584 -0.053 0.000 1.066 111 A CA -1.272 50.747 52.037 -0.031 0.000 0.839 111 A CB 0.267 19.258 19.000 -0.015 0.000 1.192 111 A HN 0.457 nan 8.150 nan 0.000 0.496 112 P HA 0.338 nan 4.420 nan 0.000 0.279 112 P C -0.226 177.027 177.300 -0.078 0.000 1.239 112 P CA -0.043 62.959 63.100 -0.163 0.000 0.789 112 P CB 1.156 32.631 31.700 -0.376 0.000 0.933 113 L N 3.380 124.562 121.223 -0.068 0.000 2.397 113 L HA 0.247 4.588 4.340 0.001 0.000 0.271 113 L C 1.077 178.028 176.870 0.135 0.000 1.148 113 L CA -0.503 54.348 54.840 0.018 0.000 0.825 113 L CB 0.114 42.131 42.059 -0.071 0.000 1.117 113 L HN 0.279 nan 8.230 nan 0.000 0.456 114 I N 4.354 125.056 120.570 0.219 0.000 2.396 114 I HA 0.207 4.378 4.170 0.001 0.000 0.289 114 I C 0.175 176.452 176.117 0.266 0.000 1.056 114 I CA 0.172 61.647 61.300 0.293 0.000 1.365 114 I CB 0.466 38.651 38.000 0.308 0.000 1.407 114 I HN 0.506 nan 8.210 nan 0.000 0.509 115 I N 4.942 125.662 120.570 0.250 0.000 3.567 115 I HA 0.756 4.927 4.170 0.001 0.000 0.302 115 I C -0.661 175.567 176.117 0.185 0.000 1.158 115 I CA -0.878 60.535 61.300 0.190 0.000 1.027 115 I CB 1.969 40.018 38.000 0.081 0.000 1.363 115 I HN 0.342 nan 8.210 nan 0.000 0.480 116 R N 0.242 120.825 120.500 0.138 0.000 2.828 116 R HA 0.229 4.570 4.340 0.001 0.000 0.280 116 R C -1.490 174.882 176.300 0.121 0.000 1.020 116 R CA -0.801 55.361 56.100 0.103 0.000 0.855 116 R CB 1.487 31.865 30.300 0.130 0.000 1.278 116 R HN 0.859 nan 8.270 nan 0.000 0.495 117 E N -0.327 119.938 120.200 0.108 0.000 2.230 117 E HA -0.159 4.192 4.350 0.001 0.000 0.206 117 E C -2.548 174.230 176.600 0.296 0.000 1.309 117 E CA 0.522 57.060 56.400 0.231 0.000 0.697 117 E CB -1.090 28.764 29.700 0.256 0.000 1.146 117 E HN 0.244 nan 8.360 nan 0.000 0.363 118 P HA 0.472 nan 4.420 nan 0.000 0.276 118 P C -0.522 176.837 177.300 0.099 0.000 1.244 118 P CA -0.336 62.911 63.100 0.245 0.000 0.801 118 P CB 0.471 32.390 31.700 0.366 0.000 1.006 119 F N -1.660 118.136 119.950 -0.258 0.000 2.690 119 F HA 0.568 5.096 4.527 0.001 0.000 0.311 119 F C -2.127 173.466 175.800 -0.345 0.000 1.111 119 F CA -1.259 56.171 58.000 -0.949 0.000 1.003 119 F CB 0.396 38.965 39.000 -0.719 0.000 1.283 119 F HN 0.023 nan 8.300 nan 0.000 0.442 120 V N 2.649 122.410 119.914 -0.256 0.000 2.547 120 V HA 0.942 5.063 4.120 0.001 0.000 0.299 120 V C -0.105 176.051 176.094 0.103 0.000 1.040 120 V CA -0.185 61.979 62.300 -0.227 0.000 0.913 120 V CB 1.242 32.536 31.823 -0.882 0.000 0.992 120 V HN 1.269 nan 8.190 nan 0.000 0.449 121 A N 3.313 126.321 122.820 0.312 0.000 2.486 121 A HA 0.814 5.135 4.320 0.001 0.000 0.300 121 A C -0.941 177.004 177.584 0.603 0.000 1.048 121 A CA -0.417 51.970 52.037 0.584 0.000 0.696 121 A CB 1.633 21.148 19.000 0.859 0.000 1.278 121 A HN 0.832 nan 8.150 nan 0.000 0.405 122 c N 0.638 119.529 118.600 0.487 0.000 2.707 122 c HA 0.932 5.503 4.570 0.001 0.000 0.313 122 c C 1.053 175.198 174.090 0.092 0.000 1.209 122 c CA -0.124 56.406 56.329 0.335 0.000 1.635 122 c CB 1.442 44.116 42.510 0.273 0.000 2.206 122 c HN 1.226 nan 8.230 nan 0.000 0.485 123 G N 1.036 109.774 108.800 -0.103 0.000 2.795 123 G HA2 0.604 4.565 3.960 0.001 0.000 0.267 123 G HA3 0.604 4.565 3.960 0.001 0.000 0.267 123 G C -2.064 172.667 174.900 -0.282 0.000 1.362 123 G CA -0.654 44.131 45.100 -0.524 0.000 1.048 123 G HN 0.440 nan 8.290 nan 0.000 0.547 124 P HA 0.094 nan 4.420 nan 0.000 0.223 124 P C 1.152 178.394 177.300 -0.096 0.000 1.151 124 P CA 1.100 64.118 63.100 -0.136 0.000 0.787 124 P CB 0.366 32.004 31.700 -0.104 0.000 0.788 125 K N -1.130 119.194 120.400 -0.127 0.000 2.391 125 K HA 0.155 4.476 4.320 0.001 0.000 0.197 125 K C 0.415 177.005 176.600 -0.017 0.000 1.087 125 K CA 0.037 56.290 56.287 -0.056 0.000 1.012 125 K CB 0.856 33.327 32.500 -0.048 0.000 0.925 125 K HN 0.072 nan 8.250 nan 0.000 0.547 126 E N -1.062 119.135 120.200 -0.006 0.000 2.407 126 E HA 0.274 4.625 4.350 0.001 0.000 0.279 126 E C -1.544 175.133 176.600 0.129 0.000 1.012 126 E CA -0.985 55.452 56.400 0.061 0.000 0.800 126 E CB 1.463 31.212 29.700 0.082 0.000 1.276 126 E HN 0.001 nan 8.360 nan 0.000 0.452 127 c N 2.059 120.729 118.600 0.116 0.000 2.355 127 c HA 0.651 5.222 4.570 0.001 0.000 0.332 127 c C -0.326 173.794 174.090 0.051 0.000 1.255 127 c CA -0.458 55.952 56.329 0.135 0.000 1.792 127 c CB 0.477 43.044 42.510 0.094 0.000 2.300 127 c HN 0.584 nan 8.230 nan 0.000 0.515 128 R N 0.812 121.317 120.500 0.009 0.000 2.670 128 R HA 0.343 4.684 4.340 0.001 0.000 0.289 128 R C -0.683 175.374 176.300 -0.405 0.000 0.965 128 R CA -0.535 55.373 56.100 -0.319 0.000 0.899 128 R CB 1.457 31.320 30.300 -0.729 0.000 1.173 128 R HN 0.846 nan 8.270 nan 0.000 0.456 129 H N 3.809 122.562 119.070 -0.529 0.000 2.818 129 H HA 0.225 4.782 4.556 0.001 0.000 0.269 129 H C -0.719 174.263 175.328 -0.576 0.000 1.277 129 H CA -0.525 55.264 56.048 -0.433 0.000 1.290 129 H CB 0.156 29.762 29.762 -0.259 0.000 1.479 129 H HN 0.321 nan 8.280 nan 0.000 0.507 130 F N 2.869 122.539 119.950 -0.467 0.000 2.378 130 F HA 0.555 5.083 4.527 0.001 0.000 0.319 130 F C 0.650 176.117 175.800 -0.556 0.000 1.155 130 F CA 0.208 57.799 58.000 -0.681 0.000 1.157 130 F CB 1.314 39.557 39.000 -1.261 0.000 1.252 130 F HN 0.593 nan 8.300 nan 0.000 0.550 131 A N 0.743 123.466 122.820 -0.162 0.000 2.483 131 A HA 0.692 5.013 4.320 0.001 0.000 0.294 131 A C -2.376 175.213 177.584 0.008 0.000 1.077 131 A CA -0.685 51.319 52.037 -0.055 0.000 0.633 131 A CB 0.811 19.739 19.000 -0.120 0.000 1.318 131 A HN 0.483 nan 8.150 nan 0.000 0.455 132 L N 1.131 122.386 121.223 0.054 0.000 2.318 132 L HA 0.614 4.955 4.340 0.001 0.000 0.277 132 L C 0.559 177.446 176.870 0.029 0.000 1.008 132 L CA 0.200 55.074 54.840 0.057 0.000 0.846 132 L CB 1.212 43.333 42.059 0.104 0.000 1.220 132 L HN 0.842 nan 8.230 nan 0.000 0.423 133 T N 0.871 115.424 114.554 -0.002 0.000 2.899 133 T HA 0.235 4.586 4.350 0.001 0.000 0.284 133 T C 0.495 175.242 174.700 0.078 0.000 1.004 133 T CA -0.006 62.111 62.100 0.029 0.000 1.043 133 T CB 0.453 69.273 68.868 -0.081 0.000 1.013 133 T HN 0.633 nan 8.240 nan 0.000 0.518 134 H N 2.071 121.251 119.070 0.184 0.000 2.507 134 H HA 0.272 4.829 4.556 0.001 0.000 0.294 134 H C -0.546 174.956 175.328 0.290 0.000 1.064 134 H CA -0.157 56.031 56.048 0.233 0.000 1.138 134 H CB -0.387 29.503 29.762 0.215 0.000 1.515 134 H HN 0.739 nan 8.280 nan 0.000 0.547 135 Y N -0.113 120.313 120.300 0.210 0.000 3.108 135 Y HA -0.300 4.251 4.550 0.001 0.000 0.208 135 Y C -0.174 175.795 175.900 0.116 0.000 1.245 135 Y CA 0.359 58.553 58.100 0.157 0.000 1.171 135 Y CB -1.431 37.072 38.460 0.071 0.000 1.331 135 Y HN 0.423 nan 8.280 nan 0.000 0.534 136 A N -0.345 122.652 122.820 0.294 0.000 2.594 136 A HA 1.016 5.337 4.320 0.001 0.000 0.291 136 A C -0.943 176.791 177.584 0.249 0.000 1.105 136 A CA -0.180 52.031 52.037 0.289 0.000 0.694 136 A CB 1.425 20.639 19.000 0.357 0.000 1.291 136 A HN 1.146 nan 8.150 nan 0.000 0.410 137 A N 0.028 122.996 122.820 0.247 0.000 2.527 137 A HA 0.823 5.143 4.320 0.001 0.000 0.293 137 A C -1.022 176.693 177.584 0.218 0.000 1.117 137 A CA -0.488 51.660 52.037 0.186 0.000 0.723 137 A CB 1.639 20.705 19.000 0.110 0.000 1.313 137 A HN 0.907 nan 8.150 nan 0.000 0.411 138 Q N 1.090 120.958 119.800 0.113 0.000 2.330 138 Q HA 0.502 4.843 4.340 0.001 0.000 0.269 138 Q C -2.765 173.223 176.000 -0.019 0.000 1.022 138 Q CA -2.128 53.693 55.803 0.029 0.000 0.796 138 Q CB 2.546 31.074 28.738 -0.350 0.000 1.271 138 Q HN 0.547 nan 8.270 nan 0.000 0.450 139 P HA 0.356 nan 4.420 nan 0.000 0.278 139 P C -0.601 176.730 177.300 0.051 0.000 1.238 139 P CA 0.143 63.288 63.100 0.076 0.000 0.794 139 P CB 1.534 33.256 31.700 0.037 0.000 0.955 140 G N -0.069 108.706 108.800 -0.043 0.000 2.706 140 G HA2 0.529 4.490 3.960 0.001 0.000 0.307 140 G HA3 0.529 4.490 3.960 0.001 0.000 0.307 140 G C -0.218 174.380 174.900 -0.502 0.000 1.307 140 G CA -0.234 44.760 45.100 -0.176 0.000 0.790 140 G HN 0.461 nan 8.290 nan 0.000 0.503 141 G N -1.605 106.920 108.800 -0.458 0.000 3.441 141 G HA2 0.367 4.328 3.960 0.001 0.000 0.263 141 G HA3 0.367 4.328 3.960 0.001 0.000 0.263 141 G C -0.447 174.059 174.900 -0.657 0.000 1.014 141 G CA 0.058 44.790 45.100 -0.614 0.000 0.833 141 G HN 0.338 nan 8.290 nan 0.000 0.514 142 Y N 0.585 120.746 120.300 -0.232 0.000 2.602 142 Y HA 0.381 4.932 4.550 0.001 0.000 0.373 142 Y C 0.747 176.700 175.900 0.088 0.000 0.960 142 Y CA -1.174 56.899 58.100 -0.045 0.000 1.281 142 Y CB 0.245 38.727 38.460 0.037 0.000 1.308 142 Y HN 0.067 nan 8.280 nan 0.000 0.595 143 Y N -0.488 119.909 120.300 0.162 0.000 2.457 143 Y HA -0.065 4.486 4.550 0.001 0.000 0.292 143 Y C 1.180 177.129 175.900 0.081 0.000 1.125 143 Y CA -0.134 58.054 58.100 0.147 0.000 1.254 143 Y CB -0.203 38.358 38.460 0.169 0.000 1.012 143 Y HN 0.342 nan 8.280 nan 0.000 0.555 144 N N 0.113 118.943 118.700 0.215 0.000 2.431 144 N HA 0.219 4.959 4.740 0.001 0.000 0.265 144 N C 0.942 176.503 175.510 0.085 0.000 1.184 144 N CA 1.050 54.172 53.050 0.120 0.000 0.943 144 N CB 0.263 38.805 38.487 0.091 0.000 1.080 144 N HN 0.533 nan 8.380 nan 0.000 0.477 145 G N 1.986 110.797 108.800 0.019 0.000 2.218 145 G HA2 -0.296 3.664 3.960 0.001 0.000 0.216 145 G HA3 -0.296 3.664 3.960 0.001 0.000 0.216 145 G C 0.908 175.698 174.900 -0.183 0.000 0.994 145 G CA 0.404 45.497 45.100 -0.011 0.000 0.637 145 G HN 0.648 nan 8.290 nan 0.000 0.505 146 T N -1.223 113.143 114.554 -0.315 0.000 2.995 146 T HA 0.082 4.433 4.350 0.001 0.000 0.269 146 T C 1.917 176.296 174.700 -0.535 0.000 1.091 146 T CA 1.497 63.091 62.100 -0.843 0.000 1.128 146 T CB 0.046 68.747 68.868 -0.278 0.000 0.891 146 T HN 0.427 nan 8.240 nan 0.000 0.492 147 R N 1.727 122.041 120.500 -0.311 0.000 2.275 147 R HA 0.159 4.500 4.340 0.001 0.000 0.199 147 R C 0.993 177.166 176.300 -0.211 0.000 0.989 147 R CA 0.132 55.976 56.100 -0.428 0.000 1.016 147 R CB 0.060 30.119 30.300 -0.402 0.000 0.918 147 R HN 0.553 nan 8.270 nan 0.000 0.473 148 K N -0.111 120.245 120.400 -0.074 0.000 2.126 148 K HA 0.039 4.360 4.320 0.001 0.000 0.257 148 K C -0.537 176.161 176.600 0.164 0.000 1.007 148 K CA -0.306 55.999 56.287 0.030 0.000 0.928 148 K CB 1.099 33.625 32.500 0.043 0.000 1.013 148 K HN -0.131 nan 8.250 nan 0.000 0.473 149 D N 1.431 121.890 120.400 0.099 0.000 2.468 149 D HA 0.010 4.650 4.640 0.001 0.000 0.243 149 D C 0.184 176.510 176.300 0.044 0.000 0.994 149 D CA 0.806 54.873 54.000 0.110 0.000 0.932 149 D CB 0.174 41.020 40.800 0.077 0.000 1.078 149 D HN 0.445 nan 8.370 nan 0.000 0.473 150 R N 1.298 121.718 120.500 -0.133 0.000 2.349 150 R HA 0.465 4.805 4.340 0.001 0.000 0.299 150 R C -0.287 175.883 176.300 -0.218 0.000 1.027 150 R CA -0.330 55.531 56.100 -0.399 0.000 0.958 150 R CB 1.022 30.710 30.300 -1.019 0.000 1.047 150 R HN 0.249 nan 8.270 nan 0.000 0.468 151 N N -0.675 117.967 118.700 -0.097 0.000 3.355 151 N HA 0.019 4.760 4.740 0.001 0.000 0.238 151 N C -0.782 174.819 175.510 0.152 0.000 1.466 151 N CA -0.947 52.123 53.050 0.034 0.000 0.882 151 N CB 0.779 39.323 38.487 0.095 0.000 1.406 151 N HN 0.267 nan 8.380 nan 0.000 0.500 152 K N -0.406 120.070 120.400 0.126 0.000 2.525 152 K HA 0.166 4.487 4.320 0.001 0.000 0.192 152 K C 0.321 177.010 176.600 0.149 0.000 1.029 152 K CA 0.309 56.678 56.287 0.137 0.000 1.029 152 K CB -0.070 32.481 32.500 0.084 0.000 0.814 152 K HN 0.343 nan 8.250 nan 0.000 0.503 153 L N 0.435 121.760 121.223 0.170 0.000 2.556 153 L HA 0.119 4.460 4.340 0.001 0.000 0.226 153 L C 0.587 177.696 176.870 0.397 0.000 1.089 153 L CA 0.612 55.577 54.840 0.209 0.000 0.864 153 L CB -0.129 42.012 42.059 0.136 0.000 1.067 153 L HN 0.007 nan 8.230 nan 0.000 0.477 154 R N 0.250 120.917 120.500 0.277 0.000 2.522 154 R HA 0.125 4.466 4.340 0.001 0.000 0.284 154 R C -0.723 175.757 176.300 0.299 0.000 1.032 154 R CA 0.322 56.555 56.100 0.222 0.000 1.049 154 R CB 0.255 30.624 30.300 0.114 0.000 0.956 154 R HN 0.139 nan 8.270 nan 0.000 0.422 155 H N 0.527 119.694 119.070 0.162 0.000 2.851 155 H HA 0.271 4.828 4.556 0.001 0.000 0.372 155 H C -1.042 174.310 175.328 0.041 0.000 1.158 155 H CA -0.768 55.374 56.048 0.157 0.000 1.159 155 H CB 1.614 31.551 29.762 0.291 0.000 1.757 155 H HN 0.322 nan 8.280 nan 0.000 0.546 156 L N 4.205 125.502 121.223 0.123 0.000 2.278 156 L HA 0.513 4.854 4.340 0.001 0.000 0.287 156 L C -0.639 176.245 176.870 0.023 0.000 1.072 156 L CA -0.310 54.583 54.840 0.088 0.000 0.819 156 L CB -0.072 42.063 42.059 0.126 0.000 1.176 156 L HN 0.502 nan 8.230 nan 0.000 0.435 157 V N 2.104 121.940 119.914 -0.130 0.000 3.158 157 V HA 1.032 5.153 4.120 0.001 0.000 0.315 157 V C -0.413 175.531 176.094 -0.250 0.000 1.148 157 V CA 0.004 62.077 62.300 -0.379 0.000 1.042 157 V CB 1.738 33.121 31.823 -0.732 0.000 1.101 157 V HN 1.040 nan 8.190 nan 0.000 0.448 158 S N 0.118 115.573 115.700 -0.409 0.000 2.556 158 S HA 0.748 5.219 4.470 0.001 0.000 0.280 158 S C -0.989 173.334 174.600 -0.461 0.000 1.141 158 S CA -0.079 57.832 58.200 -0.481 0.000 0.883 158 S CB 0.892 63.711 63.200 -0.634 0.000 1.103 158 S HN 2.424 nan 8.310 nan 0.000 0.453 159 V N -0.293 119.357 119.914 -0.441 0.000 3.074 159 V HA 0.746 4.867 4.120 0.001 0.000 0.314 159 V C -0.143 175.790 176.094 -0.268 0.000 1.117 159 V CA -1.224 60.891 62.300 -0.308 0.000 1.014 159 V CB 1.655 33.326 31.823 -0.253 0.000 1.057 159 V HN 1.259 nan 8.190 nan 0.000 0.438 160 K N 1.439 121.733 120.400 -0.176 0.000 2.326 160 K HA 0.319 4.640 4.320 0.001 0.000 0.275 160 K C -0.393 176.161 176.600 -0.076 0.000 1.018 160 K CA -0.605 55.608 56.287 -0.122 0.000 0.962 160 K CB 0.965 33.423 32.500 -0.070 0.000 0.953 160 K HN 0.787 nan 8.250 nan 0.000 0.475 161 L N 4.614 125.803 121.223 -0.056 0.000 2.597 161 L HA 0.108 4.449 4.340 0.001 0.000 0.271 161 L C 0.832 177.697 176.870 -0.008 0.000 1.157 161 L CA 1.924 56.747 54.840 -0.027 0.000 0.928 161 L CB -0.047 41.985 42.059 -0.045 0.000 1.216 161 L HN 0.990 nan 8.230 nan 0.000 0.481 162 G N 3.141 111.947 108.800 0.011 0.000 2.318 162 G HA2 -0.141 3.819 3.960 0.001 0.000 0.172 162 G HA3 -0.141 3.819 3.960 0.001 0.000 0.172 162 G C 0.040 174.941 174.900 0.001 0.000 1.002 162 G CA -0.416 44.689 45.100 0.009 0.000 0.697 162 G HN 0.478 nan 8.290 nan 0.000 0.483 163 K N 0.978 121.372 120.400 -0.011 0.000 2.164 163 K HA 0.615 4.936 4.320 0.001 0.000 0.258 163 K C -0.058 176.518 176.600 -0.040 0.000 0.951 163 K CA -0.966 55.296 56.287 -0.042 0.000 0.844 163 K CB 2.140 34.596 32.500 -0.073 0.000 1.099 163 K HN 0.046 nan 8.250 nan 0.000 0.435 164 I N 3.827 124.360 120.570 -0.062 0.000 2.533 164 I HA 0.080 4.251 4.170 0.001 0.000 0.284 164 I C -2.030 174.014 176.117 -0.122 0.000 1.109 164 I CA -2.818 58.445 61.300 -0.062 0.000 1.412 164 I CB 0.019 37.968 38.000 -0.085 0.000 1.396 164 I HN 0.157 nan 8.210 nan 0.000 0.543 165 P HA 0.108 nan 4.420 nan 0.000 0.268 165 P C -0.043 177.144 177.300 -0.190 0.000 1.485 165 P CA -0.092 62.875 63.100 -0.223 0.000 1.102 165 P CB -0.191 31.318 31.700 -0.319 0.000 1.501 166 T N -1.640 112.817 114.554 -0.162 0.000 2.937 166 T HA 0.264 4.615 4.350 0.001 0.000 0.283 166 T C 1.289 175.927 174.700 -0.102 0.000 1.012 166 T CA -0.725 61.300 62.100 -0.126 0.000 0.997 166 T CB 0.567 69.365 68.868 -0.117 0.000 1.136 166 T HN -0.088 nan 8.240 nan 0.000 0.551 167 V N 1.283 121.166 119.914 -0.052 0.000 2.282 167 V HA -0.183 3.938 4.120 0.001 0.000 0.249 167 V C 2.646 178.751 176.094 0.017 0.000 1.057 167 V CA 2.337 64.642 62.300 0.009 0.000 1.032 167 V CB -0.899 30.936 31.823 0.019 0.000 0.645 167 V HN 0.946 nan 8.190 nan 0.000 0.447 168 E N -0.667 119.518 120.200 -0.025 0.000 2.190 168 E HA -0.080 4.271 4.350 0.001 0.000 0.191 168 E C 1.955 178.524 176.600 -0.051 0.000 0.978 168 E CA 0.748 57.131 56.400 -0.029 0.000 0.839 168 E CB -0.174 29.502 29.700 -0.040 0.000 0.787 168 E HN 0.684 nan 8.360 nan 0.000 0.473 169 N N 0.526 119.176 118.700 -0.083 0.000 2.244 169 N HA -0.037 4.703 4.740 0.001 0.000 0.183 169 N C 0.377 175.806 175.510 -0.135 0.000 1.016 169 N CA 0.188 53.174 53.050 -0.107 0.000 0.866 169 N CB 0.272 38.683 38.487 -0.126 0.000 0.980 169 N HN -0.095 nan 8.380 nan 0.000 0.430 170 S N 0.247 115.851 115.700 -0.160 0.000 2.600 170 S HA 0.299 4.770 4.470 0.001 0.000 0.265 170 S C 0.028 174.506 174.600 -0.202 0.000 1.325 170 S CA -0.052 57.992 58.200 -0.260 0.000 1.002 170 S CB 0.905 63.861 63.200 -0.407 0.000 0.921 170 S HN 0.094 nan 8.310 nan 0.000 0.554 171 I N 1.720 122.078 120.570 -0.352 0.000 2.545 171 I HA 0.365 4.536 4.170 0.001 0.000 0.292 171 I C -1.438 174.384 176.117 -0.493 0.000 1.040 171 I CA -0.545 60.584 61.300 -0.286 0.000 1.068 171 I CB 1.563 39.328 38.000 -0.392 0.000 1.251 171 I HN 0.414 nan 8.210 nan 0.000 0.424 172 F N 4.376 124.092 119.950 -0.390 0.000 2.385 172 F HA 0.365 4.893 4.527 0.001 0.000 0.360 172 F C 1.412 177.054 175.800 -0.264 0.000 1.122 172 F CA -0.522 57.313 58.000 -0.276 0.000 1.090 172 F CB 0.411 39.313 39.000 -0.164 0.000 1.150 172 F HN 0.442 nan 8.300 nan 0.000 0.472 173 H N 3.391 122.477 119.070 0.026 0.000 2.415 173 H HA 0.199 4.756 4.556 0.001 0.000 0.297 173 H C 0.514 175.877 175.328 0.057 0.000 1.048 173 H CA 1.344 57.316 56.048 -0.127 0.000 1.365 173 H CB 0.379 29.905 29.762 -0.393 0.000 1.421 173 H HN 0.611 nan 8.280 nan 0.000 0.533 174 M N -2.101 117.660 119.600 0.269 0.000 3.015 174 M HA 0.569 5.050 4.480 0.001 0.000 0.272 174 M C -1.776 174.446 176.300 -0.129 0.000 1.085 174 M CA -0.963 54.460 55.300 0.206 0.000 0.795 174 M CB 1.958 34.696 32.600 0.231 0.000 1.632 174 M HN -0.140 nan 8.290 nan 0.000 0.535 175 A N 1.273 123.841 122.820 -0.420 0.000 2.328 175 A HA 0.929 5.250 4.320 0.001 0.000 0.284 175 A C -0.171 177.214 177.584 -0.332 0.000 1.160 175 A CA 0.279 51.806 52.037 -0.849 0.000 0.818 175 A CB -0.017 18.665 19.000 -0.531 0.000 1.087 175 A HN 1.883 nan 8.150 nan 0.000 0.504 176 A N 2.225 124.902 122.820 -0.238 0.000 2.590 176 A HA 0.596 4.917 4.320 0.001 0.000 0.294 176 A C -0.388 177.159 177.584 -0.061 0.000 1.046 176 A CA -0.375 51.525 52.037 -0.227 0.000 0.684 176 A CB 0.434 19.317 19.000 -0.195 0.000 1.279 176 A HN 1.470 nan 8.150 nan 0.000 0.415 177 W N 0.859 122.160 121.300 0.002 0.000 2.846 177 W HA 0.543 5.204 4.660 0.001 0.000 0.391 177 W C 0.085 176.626 176.519 0.037 0.000 1.011 177 W CA 0.378 57.730 57.345 0.011 0.000 1.832 177 W CB 0.017 29.485 29.460 0.013 0.000 1.151 177 W HN 1.065 nan 8.180 nan 0.000 0.582 178 S N 0.476 116.187 115.700 0.018 0.000 2.543 178 S HA 0.734 5.205 4.470 0.001 0.000 0.273 178 S C -0.694 173.875 174.600 -0.052 0.000 1.152 178 S CA 0.220 58.442 58.200 0.038 0.000 0.910 178 S CB 1.398 64.601 63.200 0.006 0.000 1.105 178 S HN 0.349 nan 8.310 nan 0.000 0.465 179 G N 1.168 109.973 108.800 0.009 0.000 2.608 179 G HA2 0.760 4.721 3.960 0.001 0.000 0.291 179 G HA3 0.760 4.721 3.960 0.001 0.000 0.291 179 G C -1.209 173.636 174.900 -0.092 0.000 1.425 179 G CA -0.023 45.072 45.100 -0.009 0.000 0.787 179 G HN 1.326 nan 8.290 nan 0.000 0.484 180 S N -1.744 113.896 115.700 -0.101 0.000 2.587 180 S HA 0.930 5.401 4.470 0.001 0.000 0.269 180 S C -1.201 173.335 174.600 -0.106 0.000 1.154 180 S CA 0.504 58.535 58.200 -0.282 0.000 0.824 180 S CB 1.425 64.459 63.200 -0.277 0.000 1.118 180 S HN 2.482 nan 8.310 nan 0.000 0.462 181 A N 0.701 123.457 122.820 -0.107 0.000 2.605 181 A HA 0.805 5.125 4.320 0.001 0.000 0.294 181 A C -0.896 176.787 177.584 0.165 0.000 1.062 181 A CA -0.211 51.751 52.037 -0.125 0.000 0.682 181 A CB 0.495 18.988 19.000 -0.845 0.000 1.278 181 A HN 2.214 nan 8.150 nan 0.000 0.410 182 c N 0.325 119.111 118.600 0.309 0.000 3.181 182 c HA 0.797 5.368 4.570 0.001 0.000 0.362 182 c C -0.820 173.299 174.090 0.048 0.000 1.125 182 c CA -0.740 55.769 56.329 0.300 0.000 1.265 182 c CB 0.867 43.466 42.510 0.148 0.000 1.632 182 c HN 1.121 nan 8.230 nan 0.000 0.525 183 H N 1.849 120.634 119.070 -0.476 0.000 2.458 183 H HA 0.386 4.943 4.556 0.001 0.000 0.330 183 H C -0.191 174.955 175.328 -0.303 0.000 1.111 183 H CA 0.476 56.041 56.048 -0.805 0.000 1.245 183 H CB 1.900 30.779 29.762 -1.472 0.000 1.456 183 H HN 0.938 nan 8.280 nan 0.000 0.488 184 D N 2.123 122.332 120.400 -0.319 0.000 2.358 184 D HA 0.156 4.796 4.640 0.001 0.000 0.224 184 D C 1.437 177.852 176.300 0.193 0.000 1.123 184 D CA 0.343 54.342 54.000 -0.002 0.000 0.833 184 D CB 0.277 41.104 40.800 0.045 0.000 0.946 184 D HN 0.861 nan 8.370 nan 0.000 0.505 185 G N 0.241 109.222 108.800 0.303 0.000 2.241 185 G HA2 -0.372 3.589 3.960 0.001 0.000 0.244 185 G HA3 -0.372 3.589 3.960 0.001 0.000 0.244 185 G C 1.308 176.346 174.900 0.229 0.000 0.998 185 G CA 0.250 45.517 45.100 0.277 0.000 0.621 185 G HN 0.434 nan 8.290 nan 0.000 0.519 186 R N -0.361 120.177 120.500 0.063 0.000 2.306 186 R HA 0.443 4.784 4.340 0.001 0.000 0.183 186 R C 0.445 176.621 176.300 -0.207 0.000 0.937 186 R CA 0.967 57.029 56.100 -0.063 0.000 1.118 186 R CB 0.469 30.684 30.300 -0.142 0.000 1.224 186 R HN 0.316 nan 8.270 nan 0.000 0.597 187 E N -1.243 118.653 120.200 -0.507 0.000 2.413 187 E HA 0.185 4.536 4.350 0.001 0.000 0.277 187 E C -1.821 174.273 176.600 -0.845 0.000 0.958 187 E CA -0.722 55.297 56.400 -0.634 0.000 0.779 187 E CB 0.635 29.874 29.700 -0.767 0.000 1.278 187 E HN -0.004 nan 8.360 nan 0.000 0.456 188 W N 1.263 122.225 121.300 -0.564 0.000 2.202 188 W HA 0.424 5.085 4.660 0.001 0.000 0.332 188 W C -0.017 176.121 176.519 -0.634 0.000 1.263 188 W CA 0.030 57.052 57.345 -0.539 0.000 1.223 188 W CB 1.535 30.682 29.460 -0.522 0.000 1.128 188 W HN 0.232 nan 8.180 nan 0.000 0.573 189 T N 3.612 118.063 114.554 -0.171 0.000 2.847 189 T HA 0.314 4.664 4.350 0.001 0.000 0.291 189 T C -1.325 173.207 174.700 -0.279 0.000 0.998 189 T CA -0.505 61.523 62.100 -0.119 0.000 0.967 189 T CB 0.100 68.995 68.868 0.044 0.000 0.954 189 T HN 0.053 nan 8.240 nan 0.000 0.441 190 Y N 3.266 123.571 120.300 0.010 0.000 2.360 190 Y HA 0.642 5.193 4.550 0.001 0.000 0.337 190 Y C 0.321 176.176 175.900 -0.075 0.000 1.039 190 Y CA -1.496 56.532 58.100 -0.121 0.000 1.109 190 Y CB 0.948 39.270 38.460 -0.228 0.000 1.201 190 Y HN 0.345 nan 8.280 nan 0.000 0.458 191 I N 2.649 123.245 120.570 0.044 0.000 2.433 191 I HA 0.646 4.817 4.170 0.001 0.000 0.292 191 I C 0.217 176.323 176.117 -0.017 0.000 1.001 191 I CA -0.540 60.758 61.300 -0.003 0.000 1.119 191 I CB 1.554 39.520 38.000 -0.057 0.000 1.289 191 I HN 0.806 nan 8.210 nan 0.000 0.438 192 G N 4.724 113.500 108.800 -0.040 0.000 2.667 192 G HA2 0.655 4.615 3.960 0.001 0.000 0.298 192 G HA3 0.655 4.615 3.960 0.001 0.000 0.298 192 G C -1.687 173.090 174.900 -0.204 0.000 1.377 192 G CA -0.405 44.636 45.100 -0.097 0.000 0.964 192 G HN 0.292 nan 8.290 nan 0.000 0.493 193 V N 2.509 122.199 119.914 -0.373 0.000 2.531 193 V HA 0.720 4.841 4.120 0.001 0.000 0.301 193 V C -1.073 174.339 176.094 -1.137 0.000 1.034 193 V CA -0.612 61.309 62.300 -0.631 0.000 0.865 193 V CB 1.690 33.094 31.823 -0.697 0.000 0.995 193 V HN 1.024 nan 8.190 nan 0.000 0.424 194 D N 2.962 122.840 120.400 -0.869 0.000 2.639 194 D HA 0.726 5.367 4.640 0.001 0.000 0.271 194 D C -0.273 176.019 176.300 -0.013 0.000 1.254 194 D CA 0.313 53.894 54.000 -0.699 0.000 0.810 194 D CB 2.127 42.742 40.800 -0.310 0.000 1.351 194 D HN 1.218 nan 8.370 nan 0.000 0.427 195 G N -0.191 108.871 108.800 0.437 0.000 2.371 195 G HA2 0.162 4.122 3.960 0.001 0.000 0.663 195 G HA3 0.162 4.122 3.960 0.001 0.000 0.663 195 G C -3.033 172.093 174.900 0.378 0.000 1.311 195 G CA -0.568 44.716 45.100 0.307 0.000 0.985 195 G HN 0.614 nan 8.290 nan 0.000 0.566 196 P HA 0.216 nan 4.420 nan 0.000 0.266 196 P C 0.142 177.544 177.300 0.169 0.000 1.195 196 P CA 0.092 63.281 63.100 0.148 0.000 0.768 196 P CB 0.616 32.380 31.700 0.106 0.000 0.838 197 D N 1.949 122.389 120.400 0.066 0.000 2.158 197 D HA -0.194 4.447 4.640 0.001 0.000 0.197 197 D C 1.471 177.829 176.300 0.096 0.000 0.995 197 D CA 1.872 55.897 54.000 0.042 0.000 0.846 197 D CB -0.625 40.142 40.800 -0.056 0.000 0.941 197 D HN 0.651 nan 8.370 nan 0.000 0.456 198 N N -0.727 118.030 118.700 0.095 0.000 2.494 198 N HA -0.105 4.636 4.740 0.001 0.000 0.182 198 N C 0.172 175.816 175.510 0.224 0.000 1.076 198 N CA 0.593 53.722 53.050 0.131 0.000 0.908 198 N CB 0.413 38.952 38.487 0.087 0.000 0.967 198 N HN -0.178 nan 8.380 nan 0.000 0.449 199 D N -0.208 120.306 120.400 0.189 0.000 3.256 199 D HA 0.326 4.967 4.640 0.001 0.000 0.332 199 D C -0.622 175.775 176.300 0.162 0.000 1.327 199 D CA -0.352 53.768 54.000 0.200 0.000 0.735 199 D CB 0.463 41.387 40.800 0.206 0.000 1.280 199 D HN 0.384 nan 8.370 nan 0.000 0.572 200 A N 0.175 123.095 122.820 0.167 0.000 2.387 200 A HA 0.557 4.878 4.320 0.001 0.000 0.251 200 A C -0.316 177.296 177.584 0.046 0.000 1.113 200 A CA -0.016 52.128 52.037 0.178 0.000 0.794 200 A CB 0.468 19.649 19.000 0.301 0.000 1.069 200 A HN 0.374 nan 8.150 nan 0.000 0.506 201 L N -0.396 120.796 121.223 -0.051 0.000 2.445 201 L HA 0.570 4.911 4.340 0.001 0.000 0.262 201 L C -1.035 175.738 176.870 -0.161 0.000 0.974 201 L CA -0.295 54.474 54.840 -0.119 0.000 0.822 201 L CB 2.299 44.279 42.059 -0.132 0.000 1.339 201 L HN 0.416 nan 8.230 nan 0.000 0.409 202 V N 4.410 124.260 119.914 -0.106 0.000 2.370 202 V HA 0.472 4.592 4.120 0.001 0.000 0.279 202 V C -0.446 175.612 176.094 -0.059 0.000 1.029 202 V CA -0.591 61.658 62.300 -0.086 0.000 0.870 202 V CB 1.410 33.222 31.823 -0.017 0.000 0.984 202 V HN 0.671 nan 8.190 nan 0.000 0.451 203 K N 6.168 126.537 120.400 -0.052 0.000 2.307 203 K HA 0.621 4.942 4.320 0.001 0.000 0.263 203 K C -1.030 175.597 176.600 0.045 0.000 0.973 203 K CA -0.502 55.794 56.287 0.015 0.000 0.846 203 K CB 2.201 34.733 32.500 0.053 0.000 1.100 203 K HN 0.461 nan 8.250 nan 0.000 0.438 204 I N 2.692 123.295 120.570 0.055 0.000 2.396 204 I HA 0.217 4.388 4.170 0.001 0.000 0.292 204 I C -0.079 176.089 176.117 0.085 0.000 0.999 204 I CA -0.291 61.040 61.300 0.051 0.000 1.310 204 I CB 1.047 39.056 38.000 0.015 0.000 1.404 204 I HN 0.445 nan 8.210 nan 0.000 0.496 205 K N 5.363 125.823 120.400 0.099 0.000 2.397 205 K HA 0.372 4.692 4.320 0.001 0.000 0.253 205 K C -1.800 174.934 176.600 0.223 0.000 0.932 205 K CA -0.700 55.633 56.287 0.076 0.000 0.795 205 K CB 1.402 33.904 32.500 0.004 0.000 1.159 205 K HN 0.442 nan 8.250 nan 0.000 0.424 206 Y N 4.127 124.438 120.300 0.017 0.000 2.464 206 Y HA 0.356 4.906 4.550 0.002 0.000 0.326 206 Y C 0.470 176.422 175.900 0.087 0.000 0.969 206 Y CA 0.527 58.643 58.100 0.027 0.000 1.270 206 Y CB 0.862 39.326 38.460 0.007 0.000 1.103 206 Y HN 0.993 nan 8.280 nan 0.000 0.491 207 G N 4.500 113.308 108.800 0.014 0.000 2.536 207 G HA2 -0.402 3.559 3.960 0.001 0.000 0.280 207 G HA3 -0.402 3.559 3.960 0.001 0.000 0.280 207 G C 0.781 175.789 174.900 0.180 0.000 1.152 207 G CA 0.646 45.809 45.100 0.105 0.000 0.970 207 G HN 0.586 nan 8.290 nan 0.000 0.549 208 E N 1.259 121.503 120.200 0.073 0.000 2.489 208 E HA 0.529 4.880 4.350 0.001 0.000 0.193 208 E C 1.095 177.672 176.600 -0.037 0.000 1.057 208 E CA 0.925 57.338 56.400 0.022 0.000 0.866 208 E CB -0.087 29.645 29.700 0.054 0.000 0.916 208 E HN 0.953 nan 8.360 nan 0.000 0.500 209 A N 0.264 123.072 122.820 -0.019 0.000 2.304 209 A HA 0.435 4.756 4.320 0.001 0.000 0.323 209 A C -1.336 176.203 177.584 -0.075 0.000 1.195 209 A CA -0.546 51.499 52.037 0.013 0.000 0.826 209 A CB 0.299 19.363 19.000 0.106 0.000 1.184 209 A HN 0.192 nan 8.150 nan 0.000 0.496 210 Y N 1.749 122.116 120.300 0.112 0.000 2.480 210 Y HA 0.248 4.798 4.550 0.001 0.000 0.341 210 Y C 1.831 177.782 175.900 0.085 0.000 1.031 210 Y CA 0.960 59.117 58.100 0.095 0.000 1.295 210 Y CB 1.042 39.542 38.460 0.067 0.000 1.162 210 Y HN 0.808 nan 8.280 nan 0.000 0.523 211 T N -2.317 112.332 114.554 0.158 0.000 2.978 211 T HA 0.223 4.574 4.350 0.001 0.000 0.248 211 T C 0.065 174.811 174.700 0.078 0.000 1.018 211 T CA 0.273 62.436 62.100 0.105 0.000 1.026 211 T CB 0.479 69.386 68.868 0.066 0.000 1.032 211 T HN 0.494 nan 8.240 nan 0.000 0.485 212 D N 0.191 120.639 120.400 0.081 0.000 2.725 212 D HA 0.465 5.106 4.640 0.001 0.000 0.292 212 D C -1.459 174.870 176.300 0.048 0.000 1.288 212 D CA -0.003 54.031 54.000 0.056 0.000 0.784 212 D CB 1.924 42.742 40.800 0.031 0.000 1.308 212 D HN 0.383 nan 8.370 nan 0.000 0.429 213 T N -1.862 112.709 114.554 0.029 0.000 2.843 213 T HA 0.674 5.025 4.350 0.001 0.000 0.302 213 T C -1.576 173.132 174.700 0.014 0.000 1.232 213 T CA -0.693 61.393 62.100 -0.023 0.000 1.009 213 T CB 1.650 70.444 68.868 -0.123 0.000 1.254 213 T HN 0.358 nan 8.240 nan 0.000 0.504 214 Y N 0.544 120.726 120.300 -0.197 0.000 2.433 214 Y HA 0.574 5.125 4.550 0.001 0.000 0.337 214 Y C -0.639 175.143 175.900 -0.196 0.000 1.026 214 Y CA -0.711 57.319 58.100 -0.117 0.000 1.037 214 Y CB 1.550 39.986 38.460 -0.040 0.000 1.245 214 Y HN 0.965 nan 8.280 nan 0.000 0.443 215 H N 1.314 120.185 119.070 -0.333 0.000 2.495 215 H HA 0.379 4.936 4.556 0.001 0.000 0.350 215 H C -0.203 175.030 175.328 -0.158 0.000 1.202 215 H CA -0.132 55.799 56.048 -0.195 0.000 1.322 215 H CB 1.301 30.951 29.762 -0.188 0.000 1.544 215 H HN 0.539 nan 8.280 nan 0.000 0.565 216 S N 1.125 116.818 115.700 -0.012 0.000 2.549 216 S HA -0.014 4.457 4.470 0.001 0.000 0.283 216 S C 0.441 174.845 174.600 -0.326 0.000 1.320 216 S CA -0.257 57.830 58.200 -0.188 0.000 1.058 216 S CB 0.038 63.094 63.200 -0.240 0.000 0.882 216 S HN 0.675 nan 8.310 nan 0.000 0.498 217 Y N 2.911 123.095 120.300 -0.193 0.000 2.500 217 Y HA 0.549 5.100 4.550 0.002 0.000 0.284 217 Y C 1.887 177.709 175.900 -0.130 0.000 1.118 217 Y CA 0.226 58.224 58.100 -0.168 0.000 1.241 217 Y CB -0.744 37.708 38.460 -0.013 0.000 1.171 217 Y HN 0.629 nan 8.280 nan 0.000 0.540 218 A N -0.760 121.840 122.820 -0.366 0.000 2.238 218 A HA 0.137 4.457 4.320 0.001 0.000 0.210 218 A C 0.283 177.857 177.584 -0.016 0.000 1.179 218 A CA 0.342 52.315 52.037 -0.107 0.000 0.827 218 A CB -0.778 18.124 19.000 -0.163 0.000 0.856 218 A HN 0.620 nan 8.150 nan 0.000 0.488 219 H N -0.727 118.285 119.070 -0.096 0.000 2.770 219 H HA -0.141 4.416 4.556 0.001 0.000 0.309 219 H C -0.511 174.799 175.328 -0.030 0.000 1.206 219 H CA 1.159 57.184 56.048 -0.038 0.000 1.147 219 H CB -1.444 28.314 29.762 -0.006 0.000 1.422 219 H HN 0.565 nan 8.280 nan 0.000 0.420 220 N N 0.437 119.140 118.700 0.004 0.000 2.827 220 N HA 0.170 4.911 4.740 0.001 0.000 0.240 220 N C -0.350 175.164 175.510 0.007 0.000 1.352 220 N CA -0.298 52.761 53.050 0.015 0.000 0.760 220 N CB 0.139 38.630 38.487 0.007 0.000 1.426 220 N HN 0.363 nan 8.380 nan 0.000 0.561 221 I N 1.017 121.626 120.570 0.064 0.000 7.533 221 I HA -0.322 3.849 4.170 0.001 0.000 0.126 221 I C -0.286 175.932 176.117 0.168 0.000 1.830 221 I CA 0.144 61.540 61.300 0.160 0.000 2.068 221 I CB -0.467 37.581 38.000 0.080 0.000 3.648 221 I HN 0.393 nan 8.210 nan 0.000 0.179 222 L N 7.192 128.507 121.223 0.154 0.000 2.462 222 L HA 0.390 4.731 4.340 0.001 0.000 0.272 222 L C 0.839 177.759 176.870 0.084 0.000 1.166 222 L CA 0.729 55.584 54.840 0.024 0.000 0.880 222 L CB 0.132 42.185 42.059 -0.010 0.000 1.142 222 L HN 0.523 nan 8.230 nan 0.000 0.473 223 R N 2.286 122.811 120.500 0.042 0.000 2.831 223 R HA 0.724 5.065 4.340 0.001 0.000 0.266 223 R C -0.893 175.392 176.300 -0.024 0.000 1.051 223 R CA -0.821 55.309 56.100 0.050 0.000 0.943 223 R CB 1.443 31.849 30.300 0.177 0.000 1.228 223 R HN 0.497 nan 8.270 nan 0.000 0.467 224 T N -1.486 113.045 114.554 -0.037 0.000 2.676 224 T HA 0.175 4.526 4.350 0.001 0.000 0.269 224 T C 0.755 175.411 174.700 -0.073 0.000 0.952 224 T CA -0.433 61.615 62.100 -0.087 0.000 1.040 224 T CB 1.618 70.410 68.868 -0.127 0.000 1.352 224 T HN 0.636 nan 8.240 nan 0.000 0.554 225 Q N 0.146 119.871 119.800 -0.126 0.000 2.030 225 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 225 Q C -0.172 175.758 176.000 -0.116 0.000 0.986 225 Q CA 1.553 57.281 55.803 -0.126 0.000 0.843 225 Q CB -0.009 28.631 28.738 -0.164 0.000 0.904 225 Q HN 0.615 nan 8.270 nan 0.000 0.420 226 E N -0.762 119.308 120.200 -0.217 0.000 3.169 226 E HA -0.110 4.241 4.350 0.001 0.000 0.305 226 E C -0.996 175.324 176.600 -0.467 0.000 0.912 226 E CA 1.031 57.320 56.400 -0.185 0.000 1.029 226 E CB -2.030 27.749 29.700 0.132 0.000 1.514 226 E HN 0.459 nan 8.360 nan 0.000 0.412 227 S N -2.438 112.767 115.700 -0.825 0.000 2.611 227 S HA 0.810 5.281 4.470 0.001 0.000 0.268 227 S C -0.163 173.994 174.600 -0.738 0.000 1.156 227 S CA -0.725 57.014 58.200 -0.767 0.000 0.817 227 S CB 1.749 64.869 63.200 -0.133 0.000 1.122 227 S HN 0.655 nan 8.310 nan 0.000 0.466 228 A N 0.618 123.276 122.820 -0.270 0.000 2.511 228 A HA 0.500 4.820 4.320 0.001 0.000 0.242 228 A C 0.856 178.445 177.584 0.007 0.000 1.069 228 A CA -0.256 51.774 52.037 -0.011 0.000 0.763 228 A CB -1.219 17.945 19.000 0.273 0.000 1.001 228 A HN 1.470 nan 8.150 nan 0.000 0.498 229 c N 1.618 120.227 118.600 0.015 0.000 2.563 229 c HA 0.573 5.143 4.570 0.001 0.000 0.358 229 c C 0.278 174.431 174.090 0.105 0.000 1.336 229 c CA -1.198 55.155 56.329 0.040 0.000 2.454 229 c CB -0.418 42.103 42.510 0.019 0.000 2.448 229 c HN 0.837 nan 8.230 nan 0.000 0.670 230 N N -0.639 118.128 118.700 0.112 0.000 2.442 230 N HA 0.498 5.239 4.740 0.001 0.000 0.274 230 N C -1.172 174.539 175.510 0.336 0.000 1.002 230 N CA -0.230 52.929 53.050 0.182 0.000 0.910 230 N CB 0.992 39.388 38.487 -0.152 0.000 1.244 230 N HN 0.741 nan 8.380 nan 0.000 0.492 231 c N 2.063 120.868 118.600 0.343 0.000 2.365 231 c HA 0.664 5.235 4.570 0.001 0.000 0.351 231 c C 0.319 174.503 174.090 0.157 0.000 1.240 231 c CA -0.903 55.549 56.329 0.204 0.000 2.062 231 c CB -0.560 41.968 42.510 0.029 0.000 2.387 231 c HN 0.745 nan 8.230 nan 0.000 0.537 232 I N 1.666 122.240 120.570 0.007 0.000 2.571 232 I HA 0.557 4.728 4.170 0.001 0.000 0.286 232 I C 0.707 176.551 176.117 -0.455 0.000 1.134 232 I CA 0.698 61.820 61.300 -0.296 0.000 1.052 232 I CB 1.015 38.885 38.000 -0.217 0.000 1.237 232 I HN 0.953 nan 8.210 nan 0.000 0.435 233 G N 4.345 112.608 108.800 -0.894 0.000 2.180 233 G HA2 -0.147 3.814 3.960 0.001 0.000 0.263 233 G HA3 -0.147 3.814 3.960 0.001 0.000 0.263 233 G C 1.081 175.365 174.900 -1.026 0.000 0.989 233 G CA 0.603 45.190 45.100 -0.855 0.000 0.692 233 G HN 2.046 nan 8.290 nan 0.000 0.526 234 G N -1.413 106.746 108.800 -1.068 0.000 2.278 234 G HA2 -0.174 3.786 3.960 0.001 0.000 0.210 234 G HA3 -0.174 3.786 3.960 0.001 0.000 0.210 234 G C -0.139 174.231 174.900 -0.883 0.000 1.000 234 G CA 0.456 44.532 45.100 -1.707 0.000 0.635 234 G HN 0.858 nan 8.290 nan 0.000 0.495 235 D N 0.943 121.010 120.400 -0.555 0.000 2.198 235 D HA 0.562 5.202 4.640 0.001 0.000 0.245 235 D C 0.133 176.252 176.300 -0.301 0.000 1.079 235 D CA 0.092 53.844 54.000 -0.413 0.000 0.854 235 D CB 1.585 42.181 40.800 -0.339 0.000 1.148 235 D HN 0.250 nan 8.370 nan 0.000 0.456 236 c N 2.352 120.748 118.600 -0.339 0.000 2.411 236 c HA 0.457 5.028 4.570 0.001 0.000 0.330 236 c C -0.455 173.451 174.090 -0.308 0.000 1.224 236 c CA -0.815 55.413 56.329 -0.169 0.000 1.770 236 c CB -0.233 42.212 42.510 -0.109 0.000 2.297 236 c HN 0.495 nan 8.230 nan 0.000 0.507 237 Y N 2.144 122.441 120.300 -0.006 0.000 2.352 237 Y HA 0.702 5.253 4.550 0.001 0.000 0.339 237 Y C -0.105 175.841 175.900 0.078 0.000 0.992 237 Y CA -0.745 57.372 58.100 0.028 0.000 1.100 237 Y CB 1.306 39.750 38.460 -0.026 0.000 1.192 237 Y HN 0.588 nan 8.280 nan 0.000 0.458 238 L N 4.826 126.184 121.223 0.225 0.000 2.438 238 L HA 0.532 4.872 4.340 0.001 0.000 0.270 238 L C -1.193 175.591 176.870 -0.143 0.000 0.972 238 L CA -0.739 54.136 54.840 0.059 0.000 0.831 238 L CB 1.579 43.603 42.059 -0.058 0.000 1.273 238 L HN 0.693 nan 8.230 nan 0.000 0.405 239 M N 6.421 125.764 119.600 -0.428 0.000 2.217 239 M HA 0.441 4.922 4.480 0.001 0.000 0.354 239 M C -0.814 175.189 176.300 -0.496 0.000 1.225 239 M CA -0.147 54.549 55.300 -1.006 0.000 1.137 239 M CB 0.525 32.547 32.600 -0.962 0.000 1.576 239 M HN 0.764 nan 8.290 nan 0.000 0.461 240 I N 0.822 121.131 120.570 -0.435 0.000 3.145 240 I HA 0.811 4.982 4.170 0.001 0.000 0.313 240 I C -0.822 175.242 176.117 -0.089 0.000 1.122 240 I CA -0.678 60.497 61.300 -0.210 0.000 0.987 240 I CB 2.552 40.439 38.000 -0.188 0.000 1.236 240 I HN 0.615 nan 8.210 nan 0.000 0.453 241 T N 0.782 115.341 114.554 0.009 0.000 3.047 241 T HA 0.334 4.685 4.350 0.001 0.000 0.340 241 T C -2.168 172.485 174.700 -0.078 0.000 1.421 241 T CA -0.351 61.781 62.100 0.054 0.000 1.090 241 T CB 1.749 70.609 68.868 -0.014 0.000 1.292 241 T HN 0.857 nan 8.240 nan 0.000 0.480 242 D N 0.812 121.079 120.400 -0.222 0.000 2.879 242 D HA 0.752 5.392 4.640 0.001 0.000 0.236 242 D C -0.071 176.088 176.300 -0.235 0.000 1.171 242 D CA 0.635 54.381 54.000 -0.424 0.000 0.868 242 D CB 1.974 42.079 40.800 -1.158 0.000 1.598 242 D HN 1.101 nan 8.370 nan 0.000 0.497 243 G N 0.609 109.320 108.800 -0.148 0.000 2.369 243 G HA2 0.220 4.181 3.960 0.001 0.000 0.293 243 G HA3 0.220 4.181 3.960 0.001 0.000 0.293 243 G C -1.124 173.746 174.900 -0.050 0.000 1.301 243 G CA -0.583 44.463 45.100 -0.089 0.000 0.913 243 G HN 0.372 nan 8.290 nan 0.000 0.540 244 S N -0.782 114.908 115.700 -0.016 0.000 2.592 244 S HA 0.562 5.033 4.470 0.001 0.000 0.271 244 S C 1.583 176.242 174.600 0.098 0.000 1.326 244 S CA 0.791 59.008 58.200 0.029 0.000 1.024 244 S CB 1.168 64.392 63.200 0.041 0.000 0.921 244 S HN 1.839 nan 8.310 nan 0.000 0.527 245 A N 2.347 125.237 122.820 0.117 0.000 2.067 245 A HA 0.064 4.385 4.320 0.001 0.000 0.217 245 A C 1.906 179.562 177.584 0.121 0.000 1.156 245 A CA 1.277 53.431 52.037 0.195 0.000 0.683 245 A CB -0.411 18.645 19.000 0.093 0.000 0.808 245 A HN 0.937 nan 8.150 nan 0.000 0.455 246 S N -1.831 113.890 115.700 0.036 0.000 2.554 246 S HA 0.500 4.971 4.470 0.001 0.000 0.226 246 S C 0.864 175.407 174.600 -0.095 0.000 0.980 246 S CA 0.491 58.643 58.200 -0.081 0.000 0.939 246 S CB 0.059 63.224 63.200 -0.059 0.000 0.832 246 S HN 0.654 nan 8.310 nan 0.000 0.486 247 G N 1.063 109.881 108.800 0.031 0.000 3.291 247 G HA2 0.631 4.592 3.960 0.001 0.000 0.173 247 G HA3 0.631 4.592 3.960 0.001 0.000 0.173 247 G C -1.122 173.922 174.900 0.240 0.000 1.099 247 G CA -0.891 44.265 45.100 0.093 0.000 0.794 247 G HN 0.329 nan 8.290 nan 0.000 0.651 248 I N 1.546 122.236 120.570 0.200 0.000 2.315 248 I HA 0.380 4.551 4.170 0.001 0.000 0.291 248 I C -0.472 175.622 176.117 -0.037 0.000 1.006 248 I CA -0.050 61.351 61.300 0.169 0.000 1.265 248 I CB 1.938 40.033 38.000 0.159 0.000 1.387 248 I HN 0.136 nan 8.210 nan 0.000 0.475 249 S N 6.207 121.773 115.700 -0.224 0.000 2.539 249 S HA 0.333 4.804 4.470 0.001 0.000 0.235 249 S C -0.495 174.044 174.600 -0.103 0.000 1.326 249 S CA -0.985 57.053 58.200 -0.270 0.000 1.183 249 S CB 0.430 63.263 63.200 -0.612 0.000 1.073 249 S HN 0.413 nan 8.310 nan 0.000 0.480 250 K N 2.052 122.484 120.400 0.053 0.000 2.312 250 K HA 0.280 4.601 4.320 0.001 0.000 0.287 250 K C 0.680 177.369 176.600 0.149 0.000 1.062 250 K CA -0.457 55.890 56.287 0.100 0.000 0.934 250 K CB 0.288 32.858 32.500 0.117 0.000 1.027 250 K HN 0.774 nan 8.250 nan 0.000 0.478 251 C N 2.229 121.574 119.300 0.076 0.000 2.500 251 C HA 0.549 5.010 4.460 0.001 0.000 0.367 251 C C 0.239 175.224 174.990 -0.008 0.000 1.283 251 C CA -0.847 58.194 59.018 0.037 0.000 2.456 251 C CB 0.227 27.936 27.740 -0.052 0.000 2.457 251 C HN 0.864 nan 8.230 nan 0.000 0.632 252 R N 0.013 120.451 120.500 -0.104 0.000 2.867 252 R HA 0.728 5.069 4.340 0.001 0.000 0.268 252 R C -1.770 174.368 176.300 -0.269 0.000 1.014 252 R CA -0.510 55.507 56.100 -0.138 0.000 0.946 252 R CB 1.757 31.914 30.300 -0.239 0.000 1.208 252 R HN 0.760 nan 8.270 nan 0.000 0.477 253 F N 1.450 121.343 119.950 -0.095 0.000 2.540 253 F HA 0.481 5.009 4.527 0.001 0.000 0.317 253 F C -0.587 175.146 175.800 -0.112 0.000 1.104 253 F CA -0.597 57.361 58.000 -0.071 0.000 0.913 253 F CB 1.562 40.563 39.000 0.002 0.000 1.170 253 F HN 0.047 nan 8.300 nan 0.000 0.450 254 L N 3.675 124.913 121.223 0.025 0.000 2.322 254 L HA 0.475 4.815 4.340 0.001 0.000 0.281 254 L C -0.317 176.498 176.870 -0.092 0.000 1.014 254 L CA -0.890 53.894 54.840 -0.093 0.000 0.815 254 L CB 1.836 43.758 42.059 -0.228 0.000 1.247 254 L HN 0.503 nan 8.230 nan 0.000 0.421 255 K N 4.870 125.167 120.400 -0.171 0.000 2.257 255 K HA 0.493 4.814 4.320 0.001 0.000 0.270 255 K C -0.857 175.551 176.600 -0.321 0.000 1.098 255 K CA -0.406 55.630 56.287 -0.419 0.000 0.943 255 K CB 0.424 32.695 32.500 -0.382 0.000 1.316 255 K HN 0.505 nan 8.250 nan 0.000 0.447 256 I N 3.411 123.788 120.570 -0.321 0.000 2.428 256 I HA 0.364 4.535 4.170 0.001 0.000 0.296 256 I C -0.023 175.916 176.117 -0.296 0.000 0.985 256 I CA -0.710 60.442 61.300 -0.247 0.000 1.260 256 I CB 1.513 39.400 38.000 -0.187 0.000 1.389 256 I HN 0.496 nan 8.210 nan 0.000 0.484 257 R N 4.543 124.875 120.500 -0.280 0.000 2.510 257 R HA 0.303 4.644 4.340 0.001 0.000 0.294 257 R C -0.555 175.526 176.300 -0.365 0.000 1.056 257 R CA -0.354 55.549 56.100 -0.328 0.000 0.918 257 R CB 0.816 30.942 30.300 -0.290 0.000 1.187 257 R HN 0.699 nan 8.270 nan 0.000 0.437 258 E N 2.845 122.730 120.200 -0.525 0.000 2.586 258 E HA -0.260 4.091 4.350 0.001 0.000 0.259 258 E C 0.594 176.628 176.600 -0.942 0.000 1.107 258 E CA 1.237 57.091 56.400 -0.910 0.000 0.754 258 E CB -1.049 28.404 29.700 -0.411 0.000 1.335 258 E HN 1.156 nan 8.360 nan 0.000 0.411 259 G N -0.506 107.896 108.800 -0.664 0.000 2.241 259 G HA2 -0.334 3.626 3.960 0.001 0.000 0.244 259 G HA3 -0.334 3.626 3.960 0.001 0.000 0.244 259 G C 0.052 174.855 174.900 -0.163 0.000 0.998 259 G CA 0.282 45.200 45.100 -0.304 0.000 0.621 259 G HN 0.199 nan 8.290 nan 0.000 0.519 260 R N 0.401 120.792 120.500 -0.182 0.000 2.445 260 R HA 0.588 4.929 4.340 0.001 0.000 0.308 260 R C 0.019 176.253 176.300 -0.109 0.000 0.961 260 R CA -1.004 55.033 56.100 -0.105 0.000 0.862 260 R CB 1.394 31.645 30.300 -0.082 0.000 1.144 260 R HN 0.278 nan 8.270 nan 0.000 0.447 261 I N 4.637 125.168 120.570 -0.065 0.000 2.578 261 I HA -0.041 4.130 4.170 0.001 0.000 0.286 261 I C 1.749 177.832 176.117 -0.056 0.000 1.126 261 I CA 0.342 61.603 61.300 -0.064 0.000 1.380 261 I CB 0.194 38.193 38.000 -0.001 0.000 1.408 261 I HN 0.659 nan 8.210 nan 0.000 0.532 262 I N 2.661 123.175 120.570 -0.094 0.000 3.883 262 I HA 0.356 4.527 4.170 0.001 0.000 0.326 262 I C 0.506 176.590 176.117 -0.055 0.000 1.283 262 I CA 0.176 61.432 61.300 -0.074 0.000 1.161 262 I CB -0.146 37.794 38.000 -0.100 0.000 1.012 262 I HN 0.456 nan 8.210 nan 0.000 0.421 263 K N 1.914 122.282 120.400 -0.053 0.000 2.660 263 K HA 0.257 4.578 4.320 0.001 0.000 0.285 263 K C -1.643 174.951 176.600 -0.010 0.000 0.997 263 K CA -0.511 55.761 56.287 -0.024 0.000 0.861 263 K CB 2.626 35.108 32.500 -0.030 0.000 1.469 263 K HN 0.272 nan 8.250 nan 0.000 0.395 264 E N 4.111 124.324 120.200 0.022 0.000 2.283 264 E HA 0.286 4.637 4.350 0.001 0.000 0.258 264 E C -1.338 175.285 176.600 0.037 0.000 0.893 264 E CA -0.549 55.866 56.400 0.025 0.000 0.798 264 E CB 0.941 30.687 29.700 0.077 0.000 1.242 264 E HN 0.432 nan 8.360 nan 0.000 0.414 265 I N 3.699 124.309 120.570 0.066 0.000 2.396 265 I HA 0.173 4.343 4.170 0.001 0.000 0.292 265 I C -0.495 175.665 176.117 0.072 0.000 0.999 265 I CA -0.864 60.483 61.300 0.079 0.000 1.310 265 I CB 1.012 39.079 38.000 0.112 0.000 1.404 265 I HN 0.456 nan 8.210 nan 0.000 0.496 266 L N 8.426 129.675 121.223 0.043 0.000 2.277 266 L HA 0.466 4.807 4.340 0.001 0.000 0.284 266 L C -2.051 174.849 176.870 0.049 0.000 1.028 266 L CA -2.215 52.640 54.840 0.026 0.000 0.835 266 L CB -0.232 41.827 42.059 -0.001 0.000 1.215 266 L HN 0.319 nan 8.230 nan 0.000 0.425 267 P HA 0.225 nan 4.420 nan 0.000 0.269 267 P C -0.038 177.294 177.300 0.053 0.000 1.215 267 P CA -0.027 63.126 63.100 0.089 0.000 0.780 267 P CB 0.666 32.455 31.700 0.148 0.000 0.898 268 T N 0.327 114.909 114.554 0.046 0.000 2.940 268 T HA 0.636 4.987 4.350 0.001 0.000 0.288 268 T C 0.244 174.941 174.700 -0.005 0.000 1.033 268 T CA 0.672 62.783 62.100 0.019 0.000 1.033 268 T CB 1.200 70.079 68.868 0.018 0.000 1.079 268 T HN 0.800 nan 8.240 nan 0.000 0.496 269 G N 1.884 110.662 108.800 -0.037 0.000 2.484 269 G HA2 -0.161 3.800 3.960 0.001 0.000 0.225 269 G HA3 -0.161 3.800 3.960 0.001 0.000 0.225 269 G C -0.351 174.507 174.900 -0.071 0.000 1.250 269 G CA -0.669 44.379 45.100 -0.087 0.000 0.926 269 G HN 0.791 nan 8.290 nan 0.000 0.581 270 R N 0.659 121.102 120.500 -0.096 0.000 2.404 270 R HA 0.339 4.680 4.340 0.001 0.000 0.315 270 R C 1.170 177.468 176.300 -0.004 0.000 1.032 270 R CA 0.869 56.932 56.100 -0.061 0.000 0.992 270 R CB 0.235 30.490 30.300 -0.075 0.000 0.959 270 R HN 1.430 nan 8.270 nan 0.000 0.428 271 V N 1.862 121.781 119.914 0.009 0.000 3.329 271 V HA 0.093 4.214 4.120 0.001 0.000 0.317 271 V C 1.277 177.413 176.094 0.070 0.000 1.495 271 V CA -0.214 62.115 62.300 0.047 0.000 1.105 271 V CB 0.593 32.440 31.823 0.040 0.000 0.985 271 V HN 0.718 nan 8.190 nan 0.000 0.475 272 E N 1.170 121.402 120.200 0.054 0.000 2.130 272 E HA -0.218 4.133 4.350 0.001 0.000 0.196 272 E C 0.516 177.306 176.600 0.317 0.000 0.998 272 E CA 1.989 58.445 56.400 0.093 0.000 0.806 272 E CB -0.162 29.436 29.700 -0.170 0.000 0.738 272 E HN 0.884 nan 8.360 nan 0.000 0.459 273 H N -1.297 117.908 119.070 0.225 0.000 3.099 273 H HA 0.262 4.819 4.556 0.001 0.000 0.342 273 H C -1.583 173.820 175.328 0.124 0.000 1.054 273 H CA -0.309 55.859 56.048 0.200 0.000 1.328 273 H CB 1.959 31.863 29.762 0.236 0.000 1.876 273 H HN -0.121 nan 8.280 nan 0.000 0.495 274 T N 4.524 119.187 114.554 0.182 0.000 3.578 274 T HA 0.221 4.572 4.350 0.001 0.000 0.329 274 T C -0.968 173.786 174.700 0.089 0.000 0.913 274 T CA -0.899 61.292 62.100 0.153 0.000 1.029 274 T CB 0.912 69.842 68.868 0.104 0.000 1.045 274 T HN 0.737 nan 8.240 nan 0.000 0.460 275 E N 1.059 121.332 120.200 0.122 0.000 2.440 275 E HA 0.582 4.933 4.350 0.001 0.000 0.263 275 E C -1.021 175.596 176.600 0.028 0.000 0.938 275 E CA -1.308 55.129 56.400 0.061 0.000 0.831 275 E CB 0.880 30.647 29.700 0.112 0.000 1.456 275 E HN 0.366 nan 8.360 nan 0.000 0.427 276 E N -0.332 119.873 120.200 0.008 0.000 2.024 276 E HA -0.233 4.118 4.350 0.001 0.000 0.171 276 E C -0.685 175.901 176.600 -0.022 0.000 1.417 276 E CA 0.336 56.726 56.400 -0.017 0.000 0.650 276 E CB -1.903 27.772 29.700 -0.040 0.000 1.044 276 E HN 0.365 nan 8.360 nan 0.000 0.308 277 c N 1.272 119.854 118.600 -0.029 0.000 2.527 277 c HA 0.203 4.774 4.570 0.001 0.000 0.396 277 c C 1.239 175.353 174.090 0.039 0.000 1.289 277 c CA -0.313 56.018 56.329 0.003 0.000 2.047 277 c CB 0.643 43.157 42.510 0.006 0.000 2.568 277 c HN 0.363 nan 8.230 nan 0.000 0.573 278 T N 3.205 117.816 114.554 0.095 0.000 2.832 278 T HA 0.295 4.646 4.350 0.001 0.000 0.313 278 T C -0.020 174.831 174.700 0.251 0.000 1.035 278 T CA -0.143 62.070 62.100 0.190 0.000 0.950 278 T CB -0.150 68.893 68.868 0.291 0.000 0.984 278 T HN 0.790 nan 8.240 nan 0.000 0.486 279 c N 2.652 121.361 118.600 0.182 0.000 2.358 279 c HA 1.014 5.584 4.570 0.001 0.000 0.354 279 c C 1.078 175.250 174.090 0.136 0.000 1.183 279 c CA -0.547 55.881 56.329 0.164 0.000 2.150 279 c CB 0.838 43.410 42.510 0.104 0.000 2.361 279 c HN 1.047 nan 8.230 nan 0.000 0.535 280 G N 0.134 109.004 108.800 0.118 0.000 2.632 280 G HA2 0.567 4.528 3.960 0.001 0.000 0.292 280 G HA3 0.567 4.528 3.960 0.001 0.000 0.292 280 G C -1.522 173.397 174.900 0.032 0.000 1.465 280 G CA -0.543 44.625 45.100 0.114 0.000 0.824 280 G HN 0.425 nan 8.290 nan 0.000 0.509 281 F N 1.392 121.388 119.950 0.075 0.000 2.472 281 F HA 0.450 4.978 4.527 0.001 0.000 0.364 281 F C 1.474 177.037 175.800 -0.395 0.000 1.090 281 F CA 0.509 58.447 58.000 -0.103 0.000 1.188 281 F CB 1.913 40.886 39.000 -0.045 0.000 1.105 281 F HN 0.586 nan 8.300 nan 0.000 0.536 282 A N 2.389 124.972 122.820 -0.395 0.000 2.195 282 A HA 0.355 4.676 4.320 0.001 0.000 0.210 282 A C 0.753 178.233 177.584 -0.174 0.000 1.165 282 A CA 0.946 52.622 52.037 -0.602 0.000 0.806 282 A CB -0.194 18.550 19.000 -0.427 0.000 0.847 282 A HN 0.746 nan 8.150 nan 0.000 0.482 283 S N -2.372 113.313 115.700 -0.025 0.000 2.654 283 S HA 0.164 4.635 4.470 0.001 0.000 0.267 283 S C -0.312 174.325 174.600 0.062 0.000 1.151 283 S CA -0.112 58.095 58.200 0.012 0.000 0.873 283 S CB -0.188 63.005 63.200 -0.012 0.000 1.181 283 S HN -0.035 nan 8.310 nan 0.000 0.489 284 N N 0.428 119.135 118.700 0.012 0.000 2.461 284 N HA 0.237 4.978 4.740 0.001 0.000 0.188 284 N C 0.812 176.345 175.510 0.038 0.000 1.134 284 N CA 0.682 53.732 53.050 -0.000 0.000 0.878 284 N CB -0.077 38.404 38.487 -0.010 0.000 0.972 284 N HN 0.620 nan 8.380 nan 0.000 0.456 285 K N -1.516 118.907 120.400 0.038 0.000 2.464 285 K HA 0.194 4.514 4.320 0.001 0.000 0.206 285 K C -0.638 175.951 176.600 -0.018 0.000 1.186 285 K CA 0.298 56.593 56.287 0.013 0.000 0.990 285 K CB 0.728 33.225 32.500 -0.005 0.000 1.003 285 K HN -0.123 nan 8.250 nan 0.000 0.562 286 T N 0.835 115.386 114.554 -0.006 0.000 2.916 286 T HA 0.472 4.823 4.350 0.001 0.000 0.298 286 T C -0.808 173.811 174.700 -0.134 0.000 1.031 286 T CA -0.604 61.440 62.100 -0.092 0.000 0.993 286 T CB 1.953 70.761 68.868 -0.101 0.000 1.045 286 T HN 0.015 nan 8.240 nan 0.000 0.454 287 I N 2.259 122.654 120.570 -0.292 0.000 2.441 287 I HA 0.440 4.611 4.170 0.001 0.000 0.295 287 I C 0.132 176.094 176.117 -0.259 0.000 0.994 287 I CA -0.704 60.354 61.300 -0.404 0.000 1.144 287 I CB 1.839 39.449 38.000 -0.649 0.000 1.314 287 I HN 0.549 nan 8.210 nan 0.000 0.445 288 E N 4.412 124.571 120.200 -0.068 0.000 2.263 288 E HA 0.637 4.988 4.350 0.001 0.000 0.264 288 E C -1.579 174.993 176.600 -0.046 0.000 0.923 288 E CA -0.691 55.665 56.400 -0.073 0.000 0.802 288 E CB 2.540 32.389 29.700 0.249 0.000 1.228 288 E HN 0.506 nan 8.360 nan 0.000 0.417 289 c N 1.351 119.677 118.600 -0.458 0.000 2.686 289 c HA 0.707 5.278 4.570 0.001 0.000 0.318 289 c C -0.381 173.330 174.090 -0.632 0.000 1.160 289 c CA -0.857 55.287 56.329 -0.309 0.000 1.396 289 c CB 0.967 43.449 42.510 -0.047 0.000 1.924 289 c HN 0.769 nan 8.230 nan 0.000 0.471 290 A N 1.744 124.295 122.820 -0.448 0.000 2.256 290 A HA 0.738 5.059 4.320 0.001 0.000 0.317 290 A C -0.082 177.467 177.584 -0.058 0.000 1.318 290 A CA -0.170 51.707 52.037 -0.266 0.000 0.894 290 A CB 0.007 18.842 19.000 -0.275 0.000 1.165 290 A HN 0.992 nan 8.150 nan 0.000 0.525 291 c N 1.041 119.636 118.600 -0.008 0.000 2.711 291 c HA 0.774 5.345 4.570 0.001 0.000 0.410 291 c C 0.499 174.607 174.090 0.030 0.000 1.553 291 c CA -0.847 55.495 56.329 0.021 0.000 1.759 291 c CB 1.139 43.674 42.510 0.041 0.000 2.077 291 c HN 0.876 nan 8.230 nan 0.000 0.483 292 R N 1.231 121.752 120.500 0.035 0.000 2.534 292 R HA 0.366 4.707 4.340 0.001 0.000 0.301 292 R C -1.923 174.411 176.300 0.057 0.000 0.961 292 R CA -0.071 56.043 56.100 0.023 0.000 0.871 292 R CB 1.373 31.668 30.300 -0.009 0.000 1.170 292 R HN 0.856 nan 8.270 nan 0.000 0.446 293 D N 2.896 123.292 120.400 -0.007 0.000 2.414 293 D HA 0.107 4.747 4.640 0.001 0.000 0.232 293 D C 0.155 176.276 176.300 -0.300 0.000 1.070 293 D CA -0.325 53.614 54.000 -0.103 0.000 0.839 293 D CB 1.306 42.106 40.800 0.001 0.000 1.079 293 D HN 0.493 nan 8.370 nan 0.000 0.521 294 N N 1.479 119.788 118.700 -0.651 0.000 2.467 294 N HA -0.067 4.674 4.740 0.001 0.000 0.184 294 N C 0.824 176.047 175.510 -0.479 0.000 1.106 294 N CA 0.815 53.587 53.050 -0.464 0.000 0.892 294 N CB 0.412 38.719 38.487 -0.299 0.000 0.969 294 N HN 0.335 nan 8.380 nan 0.000 0.454 295 S N -2.603 112.680 115.700 -0.696 0.000 2.744 295 S HA 0.188 4.659 4.470 0.001 0.000 0.265 295 S C 0.632 174.880 174.600 -0.586 0.000 1.065 295 S CA -0.473 57.355 58.200 -0.620 0.000 1.191 295 S CB -0.166 62.587 63.200 -0.746 0.000 1.150 295 S HN 0.136 nan 8.310 nan 0.000 0.646 296 Y N 1.820 122.062 120.300 -0.097 0.000 2.607 296 Y HA 0.535 5.086 4.550 0.001 0.000 0.276 296 Y C 1.189 177.069 175.900 -0.033 0.000 1.117 296 Y CA 0.127 58.200 58.100 -0.045 0.000 1.273 296 Y CB 0.108 38.558 38.460 -0.017 0.000 1.282 296 Y HN 0.328 nan 8.280 nan 0.000 0.514 297 T N -1.123 113.494 114.554 0.106 0.000 2.883 297 T HA 0.672 5.022 4.350 0.001 0.000 0.301 297 T C 0.271 174.975 174.700 0.007 0.000 1.158 297 T CA -0.081 62.049 62.100 0.050 0.000 1.007 297 T CB 1.624 70.502 68.868 0.017 0.000 1.186 297 T HN 0.043 nan 8.240 nan 0.000 0.499 298 A N 2.174 124.967 122.820 -0.045 0.000 2.238 298 A HA 0.370 4.691 4.320 0.001 0.000 0.210 298 A C 0.753 178.245 177.584 -0.152 0.000 1.179 298 A CA 0.276 52.246 52.037 -0.113 0.000 0.827 298 A CB -0.159 18.698 19.000 -0.240 0.000 0.856 298 A HN 0.675 nan 8.150 nan 0.000 0.488 299 K N 0.621 120.925 120.400 -0.161 0.000 2.185 299 K HA 0.367 4.688 4.320 0.001 0.000 0.271 299 K C -0.247 176.332 176.600 -0.036 0.000 1.013 299 K CA -0.385 55.835 56.287 -0.111 0.000 0.943 299 K CB 0.861 33.291 32.500 -0.117 0.000 0.998 299 K HN 0.210 nan 8.250 nan 0.000 0.468 300 R N 2.950 123.442 120.500 -0.012 0.000 2.234 300 R HA 0.186 4.527 4.340 0.001 0.000 0.324 300 R C -2.350 174.005 176.300 0.092 0.000 1.054 300 R CA -1.955 54.162 56.100 0.028 0.000 0.912 300 R CB 0.594 30.907 30.300 0.022 0.000 1.030 300 R HN 0.368 nan 8.270 nan 0.000 0.455 301 P HA -0.066 nan 4.420 nan 0.000 0.267 301 P C -1.026 176.416 177.300 0.238 0.000 1.200 301 P CA 0.288 63.478 63.100 0.149 0.000 0.772 301 P CB 0.373 32.149 31.700 0.128 0.000 0.855 302 F N 3.331 123.375 119.950 0.155 0.000 2.477 302 F HA 0.381 4.908 4.527 0.001 0.000 0.335 302 F C -0.786 175.225 175.800 0.352 0.000 1.130 302 F CA -0.724 57.407 58.000 0.218 0.000 0.948 302 F CB 1.102 40.282 39.000 0.300 0.000 1.154 302 F HN -0.034 nan 8.300 nan 0.000 0.439 303 V N 5.572 125.374 119.914 -0.187 0.000 2.539 303 V HA 0.454 4.575 4.120 0.001 0.000 0.292 303 V C -0.575 175.372 176.094 -0.245 0.000 1.045 303 V CA -0.816 61.458 62.300 -0.043 0.000 0.945 303 V CB 1.776 33.613 31.823 0.023 0.000 0.993 303 V HN 0.615 nan 8.190 nan 0.000 0.464 304 K N 3.966 124.335 120.400 -0.051 0.000 2.613 304 K HA 0.547 4.868 4.320 0.001 0.000 0.248 304 K C -1.397 175.105 176.600 -0.163 0.000 0.959 304 K CA -0.421 55.764 56.287 -0.170 0.000 0.855 304 K CB 1.974 34.319 32.500 -0.258 0.000 1.143 304 K HN 0.574 nan 8.250 nan 0.000 0.437 305 L N 3.553 124.596 121.223 -0.301 0.000 2.287 305 L HA 0.376 4.717 4.340 0.001 0.000 0.287 305 L C -0.501 176.184 176.870 -0.308 0.000 1.022 305 L CA -0.567 54.046 54.840 -0.379 0.000 0.814 305 L CB 0.913 42.559 42.059 -0.689 0.000 1.217 305 L HN 0.575 nan 8.230 nan 0.000 0.420 306 N N 4.505 123.081 118.700 -0.207 0.000 2.448 306 N HA 0.008 4.749 4.740 0.001 0.000 0.250 306 N C 0.874 176.274 175.510 -0.182 0.000 1.136 306 N CA -0.021 52.937 53.050 -0.152 0.000 0.953 306 N CB 1.521 39.962 38.487 -0.076 0.000 1.251 306 N HN 0.622 nan 8.380 nan 0.000 0.502 307 V N 3.757 123.530 119.914 -0.234 0.000 2.469 307 V HA -0.191 3.930 4.120 0.001 0.000 0.251 307 V C 2.117 178.180 176.094 -0.052 0.000 1.064 307 V CA 1.592 63.740 62.300 -0.254 0.000 1.066 307 V CB -0.270 31.441 31.823 -0.187 0.000 0.667 307 V HN 0.668 nan 8.190 nan 0.000 0.461 308 E N -0.023 120.158 120.200 -0.032 0.000 2.204 308 E HA -0.140 4.211 4.350 0.001 0.000 0.194 308 E C 2.009 178.615 176.600 0.009 0.000 0.989 308 E CA 1.784 58.186 56.400 0.004 0.000 0.824 308 E CB -0.074 29.626 29.700 -0.001 0.000 0.756 308 E HN 0.811 nan 8.360 nan 0.000 0.477 309 T N -2.948 111.603 114.554 -0.004 0.000 3.058 309 T HA 0.065 4.416 4.350 0.001 0.000 0.278 309 T C 0.057 174.764 174.700 0.011 0.000 0.974 309 T CA -0.257 61.847 62.100 0.006 0.000 0.893 309 T CB 0.342 69.210 68.868 0.001 0.000 1.138 309 T HN -0.171 nan 8.240 nan 0.000 0.529 310 D N 2.463 122.868 120.400 0.008 0.000 2.708 310 D HA -0.131 4.510 4.640 0.001 0.000 0.236 310 D C 0.127 176.427 176.300 0.000 0.000 1.146 310 D CA 1.705 55.725 54.000 0.034 0.000 0.662 310 D CB -1.741 39.121 40.800 0.103 0.000 1.059 310 D HN 0.839 nan 8.370 nan 0.000 0.428 311 T N -3.494 111.038 114.554 -0.036 0.000 2.885 311 T HA 0.807 5.158 4.350 0.001 0.000 0.285 311 T C -0.004 174.661 174.700 -0.059 0.000 1.019 311 T CA -0.181 61.905 62.100 -0.023 0.000 1.010 311 T CB 2.898 71.765 68.868 -0.001 0.000 1.022 311 T HN 0.238 nan 8.240 nan 0.000 0.466 312 A N 1.360 124.160 122.820 -0.032 0.000 2.464 312 A HA 0.962 5.283 4.320 0.001 0.000 0.268 312 A C -0.527 177.097 177.584 0.066 0.000 1.244 312 A CA -0.756 51.260 52.037 -0.035 0.000 0.871 312 A CB 1.444 20.403 19.000 -0.068 0.000 1.400 312 A HN 0.956 nan 8.150 nan 0.000 0.455 313 E N -0.472 119.809 120.200 0.134 0.000 2.935 313 E HA 0.344 4.695 4.350 0.001 0.000 0.321 313 E C -2.118 174.645 176.600 0.273 0.000 1.070 313 E CA -0.201 56.308 56.400 0.181 0.000 0.882 313 E CB 1.163 31.016 29.700 0.256 0.000 1.224 313 E HN 0.561 nan 8.360 nan 0.000 0.445 314 I N 3.448 124.086 120.570 0.113 0.000 2.740 314 I HA 0.631 4.802 4.170 0.001 0.000 0.303 314 I C -0.417 175.618 176.117 -0.137 0.000 1.044 314 I CA -0.721 60.651 61.300 0.120 0.000 1.064 314 I CB 1.867 39.939 38.000 0.119 0.000 1.249 314 I HN 0.438 nan 8.210 nan 0.000 0.433 315 R N 5.061 125.480 120.500 -0.135 0.000 2.764 315 R HA 0.368 4.709 4.340 0.001 0.000 0.250 315 R C -1.837 174.408 176.300 -0.091 0.000 1.122 315 R CA -0.972 54.946 56.100 -0.303 0.000 1.022 315 R CB 0.560 30.408 30.300 -0.753 0.000 1.266 315 R HN 0.471 nan 8.270 nan 0.000 0.454 316 L N 3.478 124.673 121.223 -0.047 0.000 2.653 316 L HA -0.044 4.297 4.340 0.001 0.000 0.288 316 L C 0.985 177.878 176.870 0.039 0.000 1.243 316 L CA 0.884 55.733 54.840 0.014 0.000 0.906 316 L CB 0.046 42.089 42.059 -0.028 0.000 1.154 316 L HN 0.621 nan 8.230 nan 0.000 0.498 317 M N 2.526 122.165 119.600 0.065 0.000 2.252 317 M HA -0.096 4.385 4.480 0.001 0.000 0.321 317 M C 0.958 177.242 176.300 -0.028 0.000 1.070 317 M CA 0.338 55.635 55.300 -0.006 0.000 1.143 317 M CB 0.584 33.123 32.600 -0.102 0.000 1.498 317 M HN 0.776 nan 8.290 nan 0.000 0.445 318 c N 1.478 120.050 118.600 -0.046 0.000 3.038 318 c HA 0.150 4.721 4.570 0.001 0.000 0.279 318 c C 1.353 175.425 174.090 -0.031 0.000 1.276 318 c CA -0.090 56.224 56.329 -0.024 0.000 1.697 318 c CB -0.546 41.958 42.510 -0.009 0.000 2.032 318 c HN 0.912 nan 8.230 nan 0.000 0.636 319 T N 0.332 114.835 114.554 -0.085 0.000 2.802 319 T HA 0.102 4.453 4.350 0.001 0.000 0.305 319 T C 1.080 175.738 174.700 -0.070 0.000 1.053 319 T CA 0.397 62.430 62.100 -0.112 0.000 1.058 319 T CB 0.634 69.376 68.868 -0.210 0.000 0.988 319 T HN 0.613 nan 8.240 nan 0.000 0.539 320 K N 0.794 121.101 120.400 -0.156 0.000 2.365 320 K HA 0.091 4.412 4.320 0.001 0.000 0.197 320 K C 0.776 176.973 176.600 -0.671 0.000 1.042 320 K CA 0.432 56.544 56.287 -0.292 0.000 0.987 320 K CB 0.167 32.524 32.500 -0.238 0.000 0.779 320 K HN 0.451 nan 8.250 nan 0.000 0.484 321 T N 2.750 117.017 114.554 -0.478 0.000 3.185 321 T HA 0.116 4.467 4.350 0.001 0.000 0.287 321 T C -0.608 173.830 174.700 -0.436 0.000 1.051 321 T CA -0.453 61.315 62.100 -0.553 0.000 1.051 321 T CB -0.444 68.066 68.868 -0.597 0.000 1.034 321 T HN -0.016 nan 8.240 nan 0.000 0.685 322 Y N 1.995 122.139 120.300 -0.259 0.000 2.620 322 Y HA 0.095 4.646 4.550 0.001 0.000 0.330 322 Y C 1.233 176.982 175.900 -0.252 0.000 1.186 322 Y CA -1.359 56.601 58.100 -0.234 0.000 1.467 322 Y CB -0.082 38.253 38.460 -0.208 0.000 1.262 322 Y HN 0.511 nan 8.280 nan 0.000 0.550 323 L N 1.527 122.706 121.223 -0.073 0.000 2.607 323 L HA 0.157 4.497 4.340 0.001 0.000 0.228 323 L C 0.522 177.361 176.870 -0.050 0.000 1.123 323 L CA 0.058 54.835 54.840 -0.105 0.000 0.890 323 L CB -0.013 41.969 42.059 -0.127 0.000 1.103 323 L HN 0.539 nan 8.230 nan 0.000 0.468 324 D N 0.007 120.379 120.400 -0.045 0.000 2.451 324 D HA 0.373 5.013 4.640 0.001 0.000 0.259 324 D C -0.378 175.879 176.300 -0.070 0.000 1.201 324 D CA 0.164 54.134 54.000 -0.049 0.000 1.028 324 D CB 1.432 42.200 40.800 -0.053 0.000 1.095 324 D HN -0.190 nan 8.370 nan 0.000 0.539 325 T N 1.835 116.348 114.554 -0.068 0.000 3.109 325 T HA 0.380 4.731 4.350 0.001 0.000 0.311 325 T C -2.530 172.133 174.700 -0.061 0.000 1.011 325 T CA -1.019 61.030 62.100 -0.085 0.000 1.026 325 T CB 2.096 70.915 68.868 -0.081 0.000 1.047 325 T HN 0.234 nan 8.240 nan 0.000 0.448 326 P HA 0.458 nan 4.420 nan 0.000 0.274 326 P C -0.643 176.492 177.300 -0.276 0.000 1.260 326 P CA -0.544 62.485 63.100 -0.119 0.000 0.793 326 P CB 0.893 32.609 31.700 0.027 0.000 1.048 327 R N -1.405 118.755 120.500 -0.566 0.000 2.690 327 R HA 0.582 4.923 4.340 0.001 0.000 0.269 327 R C -3.192 172.557 176.300 -0.919 0.000 1.037 327 R CA -1.732 53.953 56.100 -0.692 0.000 0.877 327 R CB 0.982 31.132 30.300 -0.249 0.000 1.255 327 R HN 0.178 nan 8.270 nan 0.000 0.467 328 P HA 0.253 nan 4.420 nan 0.000 0.287 328 P C -1.002 176.238 177.300 -0.100 0.000 1.296 328 P CA -0.427 62.425 63.100 -0.413 0.000 0.811 328 P CB 0.469 32.111 31.700 -0.097 0.000 1.211 329 D N 0.085 120.454 120.400 -0.053 0.000 2.478 329 D HA 0.020 4.661 4.640 0.001 0.000 0.234 329 D C -0.022 176.198 176.300 -0.135 0.000 1.154 329 D CA 0.670 54.624 54.000 -0.077 0.000 0.874 329 D CB -0.234 40.543 40.800 -0.039 0.000 1.198 329 D HN 0.251 nan 8.370 nan 0.000 0.455 330 D N 0.019 120.235 120.400 -0.306 0.000 2.506 330 D HA 0.278 4.919 4.640 0.001 0.000 0.234 330 D C 1.633 177.727 176.300 -0.342 0.000 1.143 330 D CA 1.109 54.755 54.000 -0.589 0.000 0.871 330 D CB 0.529 41.064 40.800 -0.442 0.000 1.190 330 D HN 0.585 nan 8.370 nan 0.000 0.459 331 G N 1.549 110.136 108.800 -0.355 0.000 2.184 331 G HA2 -0.388 3.573 3.960 0.001 0.000 0.264 331 G HA3 -0.388 3.573 3.960 0.001 0.000 0.264 331 G C 1.496 176.459 174.900 0.105 0.000 0.975 331 G CA 0.740 45.818 45.100 -0.038 0.000 0.642 331 G HN 0.479 nan 8.290 nan 0.000 0.536 332 S N -0.422 115.381 115.700 0.172 0.000 2.399 332 S HA 0.119 4.590 4.470 0.001 0.000 0.231 332 S C 1.299 176.006 174.600 0.178 0.000 1.022 332 S CA 0.735 59.039 58.200 0.174 0.000 0.983 332 S CB -0.137 63.180 63.200 0.195 0.000 0.803 332 S HN 0.514 nan 8.310 nan 0.000 0.480 333 I N 2.261 122.971 120.570 0.233 0.000 2.406 333 I HA 0.155 4.326 4.170 0.001 0.000 0.293 333 I C 0.434 176.595 176.117 0.074 0.000 1.101 333 I CA -0.580 60.771 61.300 0.086 0.000 1.334 333 I CB 0.471 38.409 38.000 -0.104 0.000 1.421 333 I HN 0.116 nan 8.210 nan 0.000 0.513 334 A N 5.266 128.116 122.820 0.051 0.000 2.407 334 A HA 0.744 5.064 4.320 0.001 0.000 0.248 334 A C 0.699 178.292 177.584 0.016 0.000 1.082 334 A CA 0.587 52.645 52.037 0.033 0.000 0.785 334 A CB 0.225 19.241 19.000 0.026 0.000 1.020 334 A HN 1.004 nan 8.150 nan 0.000 0.489 335 G N 1.304 110.111 108.800 0.011 0.000 2.434 335 G HA2 0.212 4.173 3.960 0.001 0.000 0.671 335 G HA3 0.212 4.173 3.960 0.001 0.000 0.671 335 G C -2.823 172.076 174.900 -0.002 0.000 1.280 335 G CA -0.305 44.794 45.100 -0.001 0.000 0.975 335 G HN 0.963 nan 8.290 nan 0.000 0.510 336 P HA 0.409 nan 4.420 nan 0.000 0.279 336 P C 1.275 178.562 177.300 -0.020 0.000 1.282 336 P CA -0.063 63.028 63.100 -0.015 0.000 0.788 336 P CB 0.446 32.134 31.700 -0.021 0.000 1.139 337 c N -0.292 118.294 118.600 -0.022 0.000 2.421 337 c HA -0.070 4.501 4.570 0.001 0.000 0.296 337 c C 1.914 175.974 174.090 -0.050 0.000 1.470 337 c CA 0.869 57.181 56.329 -0.029 0.000 1.779 337 c CB -1.688 40.807 42.510 -0.025 0.000 1.715 337 c HN 0.647 nan 8.230 nan 0.000 0.564 338 E N 0.091 120.257 120.200 -0.057 0.000 2.481 338 E HA 0.074 4.425 4.350 0.001 0.000 0.198 338 E C 0.158 176.721 176.600 -0.062 0.000 1.027 338 E CA 0.136 56.494 56.400 -0.071 0.000 0.900 338 E CB -0.125 29.526 29.700 -0.082 0.000 0.993 338 E HN 0.405 nan 8.360 nan 0.000 0.482 339 S N 2.031 117.701 115.700 -0.051 0.000 2.516 339 S HA 0.120 4.591 4.470 0.001 0.000 0.282 339 S C 0.666 175.232 174.600 -0.057 0.000 1.286 339 S CA -0.236 57.935 58.200 -0.048 0.000 1.066 339 S CB 0.643 63.822 63.200 -0.036 0.000 0.884 339 S HN 0.309 nan 8.310 nan 0.000 0.491 340 N N 2.174 120.847 118.700 -0.044 0.000 2.300 340 N HA 0.166 4.907 4.740 0.001 0.000 0.179 340 N C 1.196 176.691 175.510 -0.026 0.000 1.016 340 N CA 0.245 53.278 53.050 -0.028 0.000 0.876 340 N CB -0.007 38.485 38.487 0.009 0.000 0.979 340 N HN 0.818 nan 8.380 nan 0.000 0.432 341 G N 1.117 109.906 108.800 -0.018 0.000 2.542 341 G HA2 -0.243 3.717 3.960 0.001 0.000 0.235 341 G HA3 -0.243 3.717 3.960 0.001 0.000 0.235 341 G C -1.165 173.744 174.900 0.016 0.000 1.286 341 G CA -0.446 44.657 45.100 0.004 0.000 0.904 341 G HN 0.166 nan 8.290 nan 0.000 0.577 342 D N 0.817 121.237 120.400 0.033 0.000 2.372 342 D HA 0.383 5.023 4.640 0.001 0.000 0.243 342 D C 1.660 177.896 176.300 -0.106 0.000 1.121 342 D CA -0.128 53.784 54.000 -0.146 0.000 0.898 342 D CB 1.154 41.683 40.800 -0.450 0.000 1.202 342 D HN 0.525 nan 8.370 nan 0.000 0.428 343 K N 1.098 121.406 120.400 -0.153 0.000 2.059 343 K HA -0.202 4.119 4.320 0.001 0.000 0.212 343 K C 0.283 176.895 176.600 0.020 0.000 1.050 343 K CA 1.006 57.255 56.287 -0.063 0.000 0.927 343 K CB -0.135 32.305 32.500 -0.101 0.000 0.714 343 K HN 0.599 nan 8.250 nan 0.000 0.447 344 W N 0.451 121.713 121.300 -0.064 0.000 5.770 344 W HA -0.198 4.462 4.660 0.001 0.000 0.389 344 W C -0.417 176.051 176.519 -0.085 0.000 1.469 344 W CA -0.724 56.580 57.345 -0.067 0.000 0.975 344 W CB -1.903 27.514 29.460 -0.072 0.000 2.622 344 W HN 0.159 nan 8.180 nan 0.000 1.500 345 L N 1.550 122.785 121.223 0.021 0.000 2.747 345 L HA 0.241 4.581 4.340 0.001 0.000 0.286 345 L C 1.123 177.986 176.870 -0.012 0.000 1.216 345 L CA 2.330 57.145 54.840 -0.042 0.000 0.930 345 L CB -0.317 41.695 42.059 -0.079 0.000 1.216 345 L HN 0.389 nan 8.230 nan 0.000 0.486 346 G N 2.082 110.849 108.800 -0.055 0.000 2.408 346 G HA2 0.477 4.438 3.960 0.001 0.000 0.682 346 G HA3 0.477 4.438 3.960 0.001 0.000 0.682 346 G C -0.500 174.377 174.900 -0.038 0.000 1.303 346 G CA -0.450 44.628 45.100 -0.037 0.000 0.966 346 G HN 1.373 nan 8.290 nan 0.000 0.560 347 G N -1.428 107.356 108.800 -0.026 0.000 2.435 347 G HA2 0.805 4.766 3.960 0.001 0.000 0.296 347 G HA3 0.805 4.766 3.960 0.001 0.000 0.296 347 G C -1.450 173.443 174.900 -0.013 0.000 1.240 347 G CA 0.373 45.455 45.100 -0.030 0.000 0.872 347 G HN 2.040 nan 8.290 nan 0.000 0.480 348 I N -0.689 119.861 120.570 -0.033 0.000 2.793 348 I HA 0.447 4.618 4.170 0.001 0.000 0.295 348 I C -1.139 174.880 176.117 -0.164 0.000 1.610 348 I CA -0.849 60.419 61.300 -0.052 0.000 0.986 348 I CB 2.119 40.122 38.000 0.005 0.000 1.402 348 I HN 0.580 nan 8.210 nan 0.000 0.500 349 K N 3.733 123.866 120.400 -0.445 0.000 2.322 349 K HA 0.547 4.868 4.320 0.001 0.000 0.283 349 K C -0.294 176.252 176.600 -0.091 0.000 1.042 349 K CA -0.020 56.051 56.287 -0.360 0.000 0.958 349 K CB 1.008 33.081 32.500 -0.712 0.000 0.984 349 K HN 0.745 nan 8.250 nan 0.000 0.473 350 G N 1.998 110.812 108.800 0.023 0.000 2.420 350 G HA2 0.488 4.449 3.960 0.001 0.000 0.331 350 G HA3 0.488 4.449 3.960 0.001 0.000 0.331 350 G C -0.338 174.682 174.900 0.200 0.000 1.168 350 G CA -0.896 44.273 45.100 0.114 0.000 0.936 350 G HN 0.729 nan 8.290 nan 0.000 0.479 351 G N -0.895 108.031 108.800 0.210 0.000 2.544 351 G HA2 0.495 4.456 3.960 0.001 0.000 0.242 351 G HA3 0.495 4.456 3.960 0.001 0.000 0.242 351 G C -1.079 174.015 174.900 0.322 0.000 1.247 351 G CA -0.057 45.178 45.100 0.226 0.000 0.840 351 G HN 1.019 nan 8.290 nan 0.000 0.578 352 F N 1.382 121.370 119.950 0.063 0.000 2.660 352 F HA 0.508 5.035 4.527 0.001 0.000 0.320 352 F C -1.396 174.342 175.800 -0.104 0.000 1.099 352 F CA -0.954 57.007 58.000 -0.065 0.000 1.061 352 F CB 1.056 40.060 39.000 0.005 0.000 1.300 352 F HN 0.701 nan 8.300 nan 0.000 0.479 353 V N 5.189 124.557 119.914 -0.910 0.000 3.120 353 V HA 0.555 4.676 4.120 0.001 0.000 0.303 353 V C -1.675 173.970 176.094 -0.748 0.000 1.238 353 V CA -0.524 61.328 62.300 -0.745 0.000 1.008 353 V CB 2.438 34.118 31.823 -0.239 0.000 1.064 353 V HN 0.919 nan 8.190 nan 0.000 0.434 354 H N 2.986 121.859 119.070 -0.328 0.000 2.467 354 H HA 0.577 5.134 4.556 0.001 0.000 0.331 354 H C -0.315 175.037 175.328 0.040 0.000 1.120 354 H CA -0.169 55.800 56.048 -0.132 0.000 1.270 354 H CB 1.478 31.188 29.762 -0.087 0.000 1.466 354 H HN 0.663 nan 8.280 nan 0.000 0.504 355 Q N 3.208 123.174 119.800 0.275 0.000 2.571 355 Q HA 0.260 4.601 4.340 0.001 0.000 0.243 355 Q C -0.817 175.323 176.000 0.233 0.000 1.055 355 Q CA -0.793 55.180 55.803 0.283 0.000 0.815 355 Q CB 0.313 29.342 28.738 0.486 0.000 1.151 355 Q HN 0.580 nan 8.270 nan 0.000 0.519 356 R N 2.864 123.463 120.500 0.165 0.000 2.401 356 R HA 0.310 4.650 4.340 0.001 0.000 0.299 356 R C -0.172 176.197 176.300 0.115 0.000 1.064 356 R CA 0.663 56.835 56.100 0.119 0.000 1.000 356 R CB 0.675 31.020 30.300 0.075 0.000 0.973 356 R HN 0.519 nan 8.270 nan 0.000 0.438 357 M N 1.163 120.828 119.600 0.109 0.000 2.644 357 M HA 0.294 4.775 4.480 0.001 0.000 0.304 357 M C 0.915 177.249 176.300 0.057 0.000 1.215 357 M CA -0.772 54.581 55.300 0.089 0.000 0.871 357 M CB 1.950 34.617 32.600 0.110 0.000 1.740 357 M HN 0.691 nan 8.290 nan 0.000 0.464 358 A N 1.024 123.867 122.820 0.039 0.000 1.958 358 A HA -0.137 4.183 4.320 0.001 0.000 0.221 358 A C 1.508 179.106 177.584 0.023 0.000 1.178 358 A CA 2.675 54.726 52.037 0.024 0.000 0.642 358 A CB -0.533 18.476 19.000 0.015 0.000 0.816 358 A HN 0.882 nan 8.150 nan 0.000 0.453 359 S N -3.368 112.349 115.700 0.029 0.000 2.993 359 S HA 0.432 4.902 4.470 0.001 0.000 0.257 359 S C -0.149 174.475 174.600 0.039 0.000 0.997 359 S CA -0.174 58.041 58.200 0.026 0.000 1.191 359 S CB 0.101 63.309 63.200 0.014 0.000 1.143 359 S HN 0.517 nan 8.310 nan 0.000 0.655 360 K N 0.655 121.093 120.400 0.063 0.000 2.509 360 K HA 0.698 5.019 4.320 0.001 0.000 0.266 360 K C -2.190 174.504 176.600 0.157 0.000 0.987 360 K CA -0.976 55.372 56.287 0.102 0.000 0.868 360 K CB 2.248 34.798 32.500 0.084 0.000 1.421 360 K HN 0.256 nan 8.250 nan 0.000 0.444 361 I N 1.567 122.260 120.570 0.206 0.000 2.512 361 I HA 0.426 4.597 4.170 0.001 0.000 0.287 361 I C -0.567 175.655 176.117 0.174 0.000 1.069 361 I CA -0.508 60.906 61.300 0.191 0.000 1.056 361 I CB 1.740 39.814 38.000 0.123 0.000 1.229 361 I HN 0.746 nan 8.210 nan 0.000 0.429 362 G N 6.842 115.708 108.800 0.111 0.000 2.348 362 G HA2 0.565 4.526 3.960 0.001 0.000 0.312 362 G HA3 0.565 4.526 3.960 0.001 0.000 0.312 362 G C -0.812 173.943 174.900 -0.242 0.000 1.126 362 G CA -0.587 44.281 45.100 -0.387 0.000 0.865 362 G HN 0.589 nan 8.290 nan 0.000 0.474 363 R N 1.382 121.589 120.500 -0.488 0.000 2.435 363 R HA 0.222 4.562 4.340 0.001 0.000 0.308 363 R C -1.496 174.408 176.300 -0.659 0.000 0.975 363 R CA -0.545 55.325 56.100 -0.382 0.000 0.867 363 R CB 1.885 32.140 30.300 -0.075 0.000 1.171 363 R HN 0.541 nan 8.270 nan 0.000 0.470 364 W N 3.107 124.023 121.300 -0.639 0.000 2.433 364 W HA 0.405 5.065 4.660 0.001 0.000 0.315 364 W C -0.281 175.906 176.519 -0.554 0.000 1.087 364 W CA -0.283 56.740 57.345 -0.536 0.000 1.205 364 W CB 0.731 29.842 29.460 -0.582 0.000 1.288 364 W HN 0.422 nan 8.180 nan 0.000 0.504 365 Y N 1.012 121.432 120.300 0.200 0.000 2.570 365 Y HA 0.655 5.206 4.550 0.001 0.000 0.345 365 Y C 0.291 176.305 175.900 0.190 0.000 1.014 365 Y CA -1.364 56.869 58.100 0.222 0.000 1.063 365 Y CB 2.098 40.659 38.460 0.168 0.000 1.272 365 Y HN 0.313 nan 8.280 nan 0.000 0.477 366 S N 1.863 117.761 115.700 0.329 0.000 2.548 366 S HA 0.869 5.340 4.470 0.001 0.000 0.286 366 S C -1.208 173.508 174.600 0.193 0.000 1.098 366 S CA -1.092 57.245 58.200 0.228 0.000 0.930 366 S CB 2.684 65.959 63.200 0.125 0.000 1.070 366 S HN 0.834 nan 8.310 nan 0.000 0.480 367 R N 0.409 121.011 120.500 0.169 0.000 2.604 367 R HA 0.447 4.788 4.340 0.001 0.000 0.270 367 R C -0.705 175.643 176.300 0.081 0.000 1.052 367 R CA -0.486 55.670 56.100 0.094 0.000 0.902 367 R CB 1.156 31.472 30.300 0.027 0.000 1.233 367 R HN 0.868 nan 8.270 nan 0.000 0.455 368 T N 0.806 115.385 114.554 0.043 0.000 2.856 368 T HA 0.010 4.361 4.350 0.001 0.000 0.329 368 T C 1.288 176.001 174.700 0.023 0.000 1.094 368 T CA -0.009 62.108 62.100 0.028 0.000 1.112 368 T CB 0.678 69.540 68.868 -0.010 0.000 1.009 368 T HN 0.762 nan 8.240 nan 0.000 0.550 369 M N 1.399 121.011 119.600 0.021 0.000 2.134 369 M HA 0.045 4.526 4.480 0.001 0.000 0.262 369 M C 1.513 177.810 176.300 -0.005 0.000 1.076 369 M CA 1.046 56.357 55.300 0.018 0.000 1.143 369 M CB -0.066 32.545 32.600 0.018 0.000 1.346 369 M HN 0.769 nan 8.290 nan 0.000 0.421 370 S N 0.433 116.125 115.700 -0.014 0.000 2.562 370 S HA 0.024 4.495 4.470 0.001 0.000 0.281 370 S C 0.736 175.303 174.600 -0.055 0.000 1.333 370 S CA -0.076 58.106 58.200 -0.030 0.000 1.052 370 S CB 0.855 64.038 63.200 -0.028 0.000 0.884 370 S HN 0.390 nan 8.310 nan 0.000 0.506 371 K N 1.307 121.663 120.400 -0.074 0.000 2.243 371 K HA -0.002 4.319 4.320 0.001 0.000 0.201 371 K C 1.904 178.420 176.600 -0.139 0.000 1.051 371 K CA 1.431 57.644 56.287 -0.124 0.000 0.970 371 K CB -0.007 32.402 32.500 -0.151 0.000 0.755 371 K HN 0.872 nan 8.250 nan 0.000 0.465 372 T N -2.634 111.867 114.554 -0.089 0.000 3.023 372 T HA 0.146 4.497 4.350 0.001 0.000 0.249 372 T C 0.453 175.120 174.700 -0.056 0.000 1.050 372 T CA -0.214 61.852 62.100 -0.057 0.000 1.088 372 T CB 0.031 68.895 68.868 -0.007 0.000 0.946 372 T HN -0.061 nan 8.240 nan 0.000 0.480 373 N N 0.743 119.405 118.700 -0.065 0.000 2.402 373 N HA 0.459 5.200 4.740 0.001 0.000 0.294 373 N C -0.578 174.857 175.510 -0.124 0.000 1.203 373 N CA -1.032 51.965 53.050 -0.089 0.000 0.838 373 N CB 1.131 39.587 38.487 -0.051 0.000 1.306 373 N HN 0.029 nan 8.380 nan 0.000 0.510 374 R N 1.359 121.724 120.500 -0.224 0.000 4.556 374 R HA 0.243 4.584 4.340 0.001 0.000 0.197 374 R C -0.588 175.653 176.300 -0.099 0.000 1.791 374 R CA 0.141 56.063 56.100 -0.297 0.000 1.526 374 R CB -0.767 29.008 30.300 -0.876 0.000 1.410 374 R HN 0.420 nan 8.270 nan 0.000 0.826 375 M N 0.311 119.898 119.600 -0.022 0.000 2.395 375 M HA 0.419 4.900 4.480 0.001 0.000 0.307 375 M C 0.541 176.863 176.300 0.038 0.000 1.091 375 M CA -0.429 54.895 55.300 0.041 0.000 0.919 375 M CB 1.874 34.493 32.600 0.031 0.000 1.662 375 M HN 0.567 nan 8.290 nan 0.000 0.440 376 G N 2.509 111.342 108.800 0.056 0.000 2.814 376 G HA2 0.016 3.977 3.960 0.001 0.000 0.677 376 G HA3 0.016 3.977 3.960 0.001 0.000 0.677 376 G C -1.235 173.692 174.900 0.045 0.000 1.429 376 G CA -0.511 44.614 45.100 0.042 0.000 0.868 376 G HN 0.811 nan 8.290 nan 0.000 0.553 377 M N 0.480 120.096 119.600 0.027 0.000 2.323 377 M HA 0.535 5.015 4.480 0.001 0.000 0.278 377 M C -1.038 175.253 176.300 -0.015 0.000 1.069 377 M CA -0.344 54.970 55.300 0.023 0.000 0.950 377 M CB 1.555 34.169 32.600 0.024 0.000 1.879 377 M HN 0.775 nan 8.290 nan 0.000 0.491 378 E N 3.917 124.129 120.200 0.020 0.000 2.277 378 E HA 0.652 5.003 4.350 0.001 0.000 0.266 378 E C -1.359 175.222 176.600 -0.032 0.000 0.901 378 E CA -1.096 55.280 56.400 -0.039 0.000 0.782 378 E CB 2.685 32.369 29.700 -0.027 0.000 1.228 378 E HN 0.620 nan 8.360 nan 0.000 0.424 379 L N 2.663 123.783 121.223 -0.171 0.000 2.295 379 L HA 0.463 4.804 4.340 0.001 0.000 0.285 379 L C -1.393 175.309 176.870 -0.279 0.000 1.035 379 L CA -0.566 54.205 54.840 -0.115 0.000 0.806 379 L CB 0.531 42.516 42.059 -0.125 0.000 1.214 379 L HN 0.655 nan 8.230 nan 0.000 0.426 380 Y N 2.665 122.989 120.300 0.041 0.000 2.598 380 Y HA 0.679 5.230 4.550 0.001 0.000 0.340 380 Y C -0.243 175.559 175.900 -0.163 0.000 1.038 380 Y CA -0.547 57.543 58.100 -0.016 0.000 1.100 380 Y CB 2.277 40.754 38.460 0.029 0.000 1.281 380 Y HN 0.250 nan 8.280 nan 0.000 0.488 381 V N 2.143 121.945 119.914 -0.188 0.000 3.077 381 V HA 0.651 4.772 4.120 0.001 0.000 0.299 381 V C -1.745 174.114 176.094 -0.391 0.000 1.276 381 V CA -0.649 61.239 62.300 -0.686 0.000 0.993 381 V CB 2.308 33.197 31.823 -1.556 0.000 1.076 381 V HN 0.789 nan 8.190 nan 0.000 0.434 382 R N 4.216 124.450 120.500 -0.444 0.000 2.512 382 R HA 0.372 4.713 4.340 0.001 0.000 0.291 382 R C -2.163 173.948 176.300 -0.316 0.000 1.097 382 R CA -0.424 55.541 56.100 -0.224 0.000 0.940 382 R CB 1.747 32.020 30.300 -0.043 0.000 1.198 382 R HN 0.780 nan 8.270 nan 0.000 0.429 383 Y N 3.565 123.803 120.300 -0.103 0.000 2.316 383 Y HA 0.126 4.677 4.550 0.001 0.000 0.331 383 Y C 0.653 176.539 175.900 -0.023 0.000 1.083 383 Y CA 0.628 58.692 58.100 -0.061 0.000 1.206 383 Y CB 0.740 39.169 38.460 -0.052 0.000 1.195 383 Y HN 0.667 nan 8.280 nan 0.000 0.497 384 D N 0.739 121.214 120.400 0.124 0.000 5.134 384 D HA -0.076 4.564 4.640 0.001 0.000 0.314 384 D C 0.370 176.692 176.300 0.038 0.000 2.492 384 D CA 1.601 55.649 54.000 0.081 0.000 1.177 384 D CB -0.670 40.181 40.800 0.086 0.000 1.155 384 D HN 1.095 nan 8.370 nan 0.000 1.318 385 G N -0.361 108.453 108.800 0.023 0.000 2.712 385 G HA2 0.196 4.157 3.960 0.001 0.000 0.683 385 G HA3 0.196 4.157 3.960 0.001 0.000 0.683 385 G C -1.371 173.517 174.900 -0.020 0.000 1.320 385 G CA 0.246 45.347 45.100 0.002 0.000 0.847 385 G HN 0.829 nan 8.290 nan 0.000 0.553 386 D N 0.584 120.965 120.400 -0.030 0.000 2.441 386 D HA 0.592 5.233 4.640 0.001 0.000 0.231 386 D C -1.076 175.168 176.300 -0.093 0.000 1.073 386 D CA -2.235 51.729 54.000 -0.060 0.000 0.850 386 D CB 1.701 42.506 40.800 0.009 0.000 1.062 386 D HN 0.010 nan 8.370 nan 0.000 0.524 387 P HA -0.068 nan 4.420 nan 0.000 0.223 387 P C 1.008 178.237 177.300 -0.118 0.000 1.144 387 P CA 0.617 63.512 63.100 -0.341 0.000 0.783 387 P CB 0.147 31.332 31.700 -0.857 0.000 0.771 388 W N 0.002 121.172 121.300 -0.217 0.000 2.518 388 W HA 0.048 4.709 4.660 0.001 0.000 0.273 388 W C 1.991 178.463 176.519 -0.077 0.000 1.247 388 W CA 1.903 59.182 57.345 -0.111 0.000 1.288 388 W CB -1.451 27.991 29.460 -0.030 0.000 1.107 388 W HN 0.129 nan 8.180 nan 0.000 0.586 389 T N -4.409 110.235 114.554 0.150 0.000 3.016 389 T HA 0.131 4.481 4.350 0.001 0.000 0.271 389 T C -0.346 174.369 174.700 0.024 0.000 0.968 389 T CA -0.211 61.933 62.100 0.072 0.000 0.891 389 T CB -0.007 68.907 68.868 0.078 0.000 1.149 389 T HN -0.318 nan 8.240 nan 0.000 0.524 390 D N 2.321 122.721 120.400 0.001 0.000 2.339 390 D HA 0.371 5.012 4.640 0.001 0.000 0.241 390 D C 1.022 177.299 176.300 -0.039 0.000 1.183 390 D CA 0.085 54.071 54.000 -0.023 0.000 0.859 390 D CB 1.496 42.272 40.800 -0.039 0.000 1.067 390 D HN 0.329 nan 8.370 nan 0.000 0.484 391 S N 2.300 117.982 115.700 -0.029 0.000 2.556 391 S HA -0.000 4.471 4.470 0.001 0.000 0.216 391 S C 0.505 175.075 174.600 -0.050 0.000 0.970 391 S CA -0.440 57.740 58.200 -0.034 0.000 0.912 391 S CB 0.231 63.422 63.200 -0.015 0.000 0.790 391 S HN 0.314 nan 8.310 nan 0.000 0.504 392 D N 3.113 123.484 120.400 -0.048 0.000 2.450 392 D HA 0.313 4.954 4.640 0.001 0.000 0.247 392 D C 0.435 176.689 176.300 -0.077 0.000 1.162 392 D CA 0.472 54.441 54.000 -0.051 0.000 0.879 392 D CB 1.288 42.066 40.800 -0.036 0.000 1.163 392 D HN 0.551 nan 8.370 nan 0.000 0.472 393 A N 3.430 126.198 122.820 -0.086 0.000 2.531 393 A HA 0.073 4.394 4.320 0.001 0.000 0.236 393 A C 0.279 177.813 177.584 -0.082 0.000 1.062 393 A CA -0.311 51.656 52.037 -0.116 0.000 0.760 393 A CB 0.229 19.163 19.000 -0.110 0.000 0.995 393 A HN 0.486 nan 8.150 nan 0.000 0.501 394 L N 1.400 122.557 121.223 -0.111 0.000 2.476 394 L HA 0.212 4.553 4.340 0.001 0.000 0.264 394 L C 1.136 178.078 176.870 0.120 0.000 1.224 394 L CA 0.972 55.800 54.840 -0.020 0.000 0.821 394 L CB 0.293 42.310 42.059 -0.070 0.000 1.101 394 L HN 0.735 nan 8.230 nan 0.000 0.488 395 T N 3.034 117.651 114.554 0.105 0.000 2.743 395 T HA 0.311 4.662 4.350 0.001 0.000 0.293 395 T C -0.153 174.549 174.700 0.004 0.000 0.945 395 T CA -0.569 61.563 62.100 0.053 0.000 1.030 395 T CB 0.571 69.425 68.868 -0.023 0.000 0.912 395 T HN 0.298 nan 8.240 nan 0.000 0.483 396 L N 3.830 125.004 121.223 -0.082 0.000 2.462 396 L HA 0.273 4.614 4.340 0.001 0.000 0.272 396 L C 1.255 177.955 176.870 -0.283 0.000 1.166 396 L CA 0.621 55.201 54.840 -0.433 0.000 0.880 396 L CB 0.893 42.794 42.059 -0.264 0.000 1.142 396 L HN 0.716 nan 8.230 nan 0.000 0.473 397 S N 2.838 118.338 115.700 -0.333 0.000 2.520 397 S HA 0.567 5.037 4.470 0.001 0.000 0.219 397 S C 0.407 174.972 174.600 -0.058 0.000 1.028 397 S CA 0.350 58.494 58.200 -0.094 0.000 0.921 397 S CB -0.051 63.190 63.200 0.069 0.000 0.844 397 S HN 1.208 nan 8.310 nan 0.000 0.495 398 G N -0.058 108.651 108.800 -0.152 0.000 2.339 398 G HA2 0.337 4.298 3.960 0.001 0.000 0.302 398 G HA3 0.337 4.298 3.960 0.001 0.000 0.302 398 G C -1.891 172.938 174.900 -0.118 0.000 1.425 398 G CA -0.401 44.647 45.100 -0.086 0.000 0.899 398 G HN 0.360 nan 8.290 nan 0.000 0.619 399 V N 1.918 121.793 119.914 -0.064 0.000 2.294 399 V HA 0.302 4.423 4.120 0.001 0.000 0.272 399 V C 1.249 177.294 176.094 -0.082 0.000 1.027 399 V CA -0.156 62.107 62.300 -0.062 0.000 0.823 399 V CB 0.926 32.740 31.823 -0.014 0.000 1.030 399 V HN 0.772 nan 8.190 nan 0.000 0.457 400 M N 3.766 123.247 119.600 -0.198 0.000 2.419 400 M HA 0.120 4.601 4.480 0.001 0.000 0.264 400 M C -0.083 176.165 176.300 -0.086 0.000 1.082 400 M CA 1.164 56.245 55.300 -0.365 0.000 1.119 400 M CB 0.413 32.576 32.600 -0.729 0.000 1.398 400 M HN 0.443 nan 8.290 nan 0.000 0.453 401 V N -0.345 119.546 119.914 -0.038 0.000 2.752 401 V HA 0.209 4.330 4.120 0.001 0.000 0.302 401 V C -0.174 175.928 176.094 0.013 0.000 1.133 401 V CA -1.211 61.097 62.300 0.014 0.000 0.919 401 V CB 1.863 33.709 31.823 0.038 0.000 1.026 401 V HN 0.320 nan 8.190 nan 0.000 0.429 402 S N 3.956 119.665 115.700 0.015 0.000 2.608 402 S HA 0.364 4.835 4.470 0.001 0.000 0.261 402 S C 1.051 175.664 174.600 0.022 0.000 1.314 402 S CA 0.165 58.375 58.200 0.016 0.000 0.992 402 S CB 0.656 63.862 63.200 0.011 0.000 0.935 402 S HN 0.951 nan 8.310 nan 0.000 0.564 403 I N -1.887 118.695 120.570 0.020 0.000 3.334 403 I HA 0.211 4.382 4.170 0.001 0.000 0.282 403 I C 1.454 177.586 176.117 0.026 0.000 1.313 403 I CA 0.833 62.146 61.300 0.022 0.000 1.396 403 I CB -0.967 37.043 38.000 0.016 0.000 1.054 403 I HN 0.602 nan 8.210 nan 0.000 0.495 404 E N 0.515 120.729 120.200 0.024 0.000 2.452 404 E HA 0.149 4.500 4.350 0.001 0.000 0.197 404 E C 0.340 176.959 176.600 0.032 0.000 1.022 404 E CA 0.246 56.661 56.400 0.025 0.000 0.890 404 E CB 0.287 29.997 29.700 0.017 0.000 0.918 404 E HN 0.413 nan 8.360 nan 0.000 0.496 405 E N 0.925 121.146 120.200 0.036 0.000 2.179 405 E HA 0.269 4.620 4.350 0.001 0.000 0.275 405 E C -2.549 174.096 176.600 0.076 0.000 0.945 405 E CA -2.754 53.672 56.400 0.044 0.000 0.792 405 E CB 1.311 31.029 29.700 0.031 0.000 1.125 405 E HN -0.117 nan 8.360 nan 0.000 0.397 406 P HA 0.063 nan 4.420 nan 0.000 0.265 406 P C -0.308 177.135 177.300 0.238 0.000 1.193 406 P CA 0.105 63.328 63.100 0.204 0.000 0.765 406 P CB 0.507 32.280 31.700 0.123 0.000 0.823 407 G N 2.168 111.164 108.800 0.327 0.000 3.003 407 G HA2 0.374 4.335 3.960 0.001 0.000 0.293 407 G HA3 0.374 4.335 3.960 0.001 0.000 0.293 407 G C -1.002 174.101 174.900 0.337 0.000 1.553 407 G CA -0.357 44.902 45.100 0.264 0.000 1.078 407 G HN 0.348 nan 8.290 nan 0.000 0.550 408 W N 0.905 122.270 121.300 0.109 0.000 2.953 408 W HA 0.520 5.180 4.660 0.001 0.000 0.645 408 W C 0.351 177.067 176.519 0.328 0.000 2.257 408 W CA -0.511 56.947 57.345 0.189 0.000 0.975 408 W CB -0.501 29.037 29.460 0.129 0.000 3.159 408 W HN 0.308 nan 8.180 nan 0.000 0.653 409 Y N 1.590 122.172 120.300 0.470 0.000 2.511 409 Y HA 0.288 4.839 4.550 0.001 0.000 0.347 409 Y C 0.810 176.915 175.900 0.342 0.000 1.257 409 Y CA -0.700 57.619 58.100 0.364 0.000 1.469 409 Y CB 0.006 38.703 38.460 0.395 0.000 1.353 409 Y HN 0.036 nan 8.280 nan 0.000 0.617 410 S N 1.979 117.935 115.700 0.426 0.000 2.651 410 S HA 0.918 5.389 4.470 0.001 0.000 0.279 410 S C -1.251 173.575 174.600 0.376 0.000 1.148 410 S CA -0.867 57.490 58.200 0.263 0.000 0.837 410 S CB 2.549 65.836 63.200 0.144 0.000 1.138 410 S HN 0.588 nan 8.310 nan 0.000 0.478 411 F N -2.386 117.728 119.950 0.273 0.000 2.858 411 F HA 0.877 5.405 4.527 0.001 0.000 0.319 411 F C -0.477 175.506 175.800 0.304 0.000 1.166 411 F CA -0.745 57.421 58.000 0.276 0.000 0.899 411 F CB 0.731 39.914 39.000 0.306 0.000 1.332 411 F HN 0.954 nan 8.300 nan 0.000 0.461 412 G N 0.152 109.284 108.800 0.552 0.000 2.519 412 G HA2 0.795 4.755 3.960 0.001 0.000 0.307 412 G HA3 0.795 4.755 3.960 0.001 0.000 0.307 412 G C -2.023 173.229 174.900 0.586 0.000 1.266 412 G CA -0.890 44.440 45.100 0.383 0.000 0.970 412 G HN 1.287 nan 8.290 nan 0.000 0.481 413 F N -1.459 118.658 119.950 0.279 0.000 2.741 413 F HA 0.781 5.309 4.527 0.001 0.000 0.313 413 F C -1.099 174.806 175.800 0.176 0.000 1.153 413 F CA -1.502 56.660 58.000 0.270 0.000 0.931 413 F CB 1.429 40.646 39.000 0.360 0.000 1.335 413 F HN 0.467 nan 8.300 nan 0.000 0.460 414 E N 2.552 122.904 120.200 0.252 0.000 2.265 414 E HA 0.474 4.825 4.350 0.001 0.000 0.262 414 E C -1.044 175.664 176.600 0.180 0.000 0.889 414 E CA -0.708 55.734 56.400 0.070 0.000 0.789 414 E CB 2.758 32.506 29.700 0.079 0.000 1.221 414 E HN 0.559 nan 8.360 nan 0.000 0.414 415 I N 2.458 123.096 120.570 0.114 0.000 2.634 415 I HA 0.081 4.252 4.170 0.001 0.000 0.284 415 I C 0.380 176.540 176.117 0.072 0.000 1.124 415 I CA -0.305 61.080 61.300 0.142 0.000 1.417 415 I CB 0.296 38.360 38.000 0.106 0.000 1.396 415 I HN 0.209 nan 8.210 nan 0.000 0.571 416 K N 4.675 125.115 120.400 0.067 0.000 2.281 416 K HA 0.305 4.626 4.320 0.001 0.000 0.272 416 K C -0.592 176.020 176.600 0.020 0.000 1.048 416 K CA -0.593 55.717 56.287 0.038 0.000 0.898 416 K CB 1.329 33.847 32.500 0.030 0.000 1.128 416 K HN 0.475 nan 8.250 nan 0.000 0.460 417 D N 1.754 122.161 120.400 0.011 0.000 2.478 417 D HA 0.125 4.766 4.640 0.001 0.000 0.269 417 D C 1.066 177.367 176.300 0.003 0.000 1.232 417 D CA -0.385 53.616 54.000 0.002 0.000 1.059 417 D CB 1.006 41.803 40.800 -0.006 0.000 1.104 417 D HN 0.105 nan 8.370 nan 0.000 0.566 418 K N 0.291 120.690 120.400 -0.001 0.000 2.103 418 K HA -0.127 4.193 4.320 0.001 0.000 0.207 418 K C 0.907 177.508 176.600 0.001 0.000 1.048 418 K CA 1.404 57.690 56.287 -0.001 0.000 0.930 418 K CB -0.048 32.450 32.500 -0.004 0.000 0.716 418 K HN 0.370 nan 8.250 nan 0.000 0.444 419 K N -0.623 119.777 120.400 0.001 0.000 2.533 419 K HA 0.130 4.450 4.320 0.001 0.000 0.202 419 K C -0.255 176.348 176.600 0.004 0.000 1.096 419 K CA -0.197 56.091 56.287 0.002 0.000 1.056 419 K CB 0.804 33.303 32.500 -0.002 0.000 0.890 419 K HN 0.246 nan 8.250 nan 0.000 0.552 420 c N -1.580 117.024 118.600 0.006 0.000 3.312 420 c HA 0.527 5.098 4.570 0.001 0.000 0.332 420 c C -1.731 172.365 174.090 0.009 0.000 1.340 420 c CA -1.355 54.979 56.329 0.008 0.000 1.265 420 c CB 1.358 43.871 42.510 0.005 0.000 1.563 420 c HN 0.050 nan 8.230 nan 0.000 0.471 421 D N 0.929 121.338 120.400 0.015 0.000 2.163 421 D HA 0.550 5.191 4.640 0.001 0.000 0.248 421 D C -0.537 175.755 176.300 -0.014 0.000 1.035 421 D CA -0.167 53.842 54.000 0.015 0.000 0.872 421 D CB 2.054 42.878 40.800 0.039 0.000 1.183 421 D HN 0.535 nan 8.370 nan 0.000 0.445 422 V N 4.092 123.981 119.914 -0.041 0.000 2.294 422 V HA 0.253 4.373 4.120 0.001 0.000 0.272 422 V C -2.147 173.831 176.094 -0.193 0.000 1.027 422 V CA -1.590 60.640 62.300 -0.117 0.000 0.823 422 V CB 1.104 32.853 31.823 -0.123 0.000 1.030 422 V HN 0.367 nan 8.190 nan 0.000 0.457 423 P HA 0.246 nan 4.420 nan 0.000 0.271 423 P C -0.581 176.456 177.300 -0.439 0.000 1.226 423 P CA 0.048 63.006 63.100 -0.237 0.000 0.765 423 P CB 0.884 32.523 31.700 -0.101 0.000 0.835 424 c N 4.025 122.302 118.600 -0.538 0.000 3.080 424 c HA 0.610 5.181 4.570 0.001 0.000 0.307 424 c C -0.046 173.846 174.090 -0.330 0.000 1.311 424 c CA -0.591 55.369 56.329 -0.615 0.000 1.533 424 c CB 1.851 43.670 42.510 -1.152 0.000 1.970 424 c HN 0.465 nan 8.230 nan 0.000 0.467 425 I N 2.091 122.641 120.570 -0.033 0.000 2.439 425 I HA 0.422 4.593 4.170 0.001 0.000 0.285 425 I C 0.471 176.572 176.117 -0.027 0.000 1.021 425 I CA 0.379 61.691 61.300 0.020 0.000 1.091 425 I CB 1.310 39.359 38.000 0.083 0.000 1.242 425 I HN 0.903 nan 8.210 nan 0.000 0.439 426 G N 6.945 115.494 108.800 -0.418 0.000 2.425 426 G HA2 0.764 4.725 3.960 0.001 0.000 0.302 426 G HA3 0.764 4.725 3.960 0.001 0.000 0.302 426 G C -0.703 173.745 174.900 -0.752 0.000 1.159 426 G CA -0.398 44.244 45.100 -0.764 0.000 0.865 426 G HN 0.508 nan 8.290 nan 0.000 0.515 427 I N 0.268 120.718 120.570 -0.199 0.000 2.499 427 I HA 0.241 4.412 4.170 0.001 0.000 0.288 427 I C -0.226 176.013 176.117 0.203 0.000 1.048 427 I CA -0.631 60.692 61.300 0.039 0.000 1.062 427 I CB 2.628 40.684 38.000 0.093 0.000 1.238 427 I HN 0.500 nan 8.210 nan 0.000 0.426 428 E N 7.270 127.662 120.200 0.319 0.000 2.152 428 E HA 0.338 4.689 4.350 0.001 0.000 0.285 428 E C -0.965 175.733 176.600 0.164 0.000 1.043 428 E CA -0.460 56.115 56.400 0.292 0.000 0.839 428 E CB 0.820 30.748 29.700 0.381 0.000 1.069 428 E HN 0.532 nan 8.360 nan 0.000 0.399 429 M N 5.191 124.799 119.600 0.012 0.000 2.628 429 M HA 0.196 4.676 4.480 0.001 0.000 0.327 429 M C -0.797 175.213 176.300 -0.483 0.000 1.223 429 M CA -0.651 54.572 55.300 -0.128 0.000 1.221 429 M CB 1.224 33.777 32.600 -0.078 0.000 1.202 429 M HN 0.227 nan 8.290 nan 0.000 0.473 430 V N 2.599 122.049 119.914 -0.773 0.000 2.740 430 V HA -0.056 4.065 4.120 0.001 0.000 0.303 430 V C 0.649 176.202 176.094 -0.902 0.000 1.054 430 V CA 0.060 61.695 62.300 -1.109 0.000 1.106 430 V CB 0.158 30.724 31.823 -2.095 0.000 0.957 430 V HN 0.571 nan 8.190 nan 0.000 0.486 431 H N 2.748 121.472 119.070 -0.578 0.000 2.702 431 H HA 0.250 4.807 4.556 0.001 0.000 0.252 431 H C -0.447 174.485 175.328 -0.659 0.000 1.493 431 H CA -0.628 55.125 56.048 -0.491 0.000 1.273 431 H CB 0.338 29.846 29.762 -0.424 0.000 1.537 431 H HN 0.595 nan 8.280 nan 0.000 0.547 432 D N 1.409 121.570 120.400 -0.397 0.000 2.316 432 D HA 0.168 4.809 4.640 0.001 0.000 0.245 432 D C 1.033 177.232 176.300 -0.168 0.000 1.171 432 D CA -0.279 53.582 54.000 -0.232 0.000 0.856 432 D CB 0.968 41.795 40.800 0.044 0.000 1.090 432 D HN 0.667 nan 8.370 nan 0.000 0.476 433 G N 2.064 110.731 108.800 -0.222 0.000 3.839 433 G HA2 0.529 4.490 3.960 0.001 0.000 0.286 433 G HA3 0.529 4.490 3.960 0.001 0.000 0.286 433 G C 0.583 175.409 174.900 -0.124 0.000 1.005 433 G CA 0.117 45.090 45.100 -0.211 0.000 0.824 433 G HN 0.860 nan 8.290 nan 0.000 0.489 434 G N 0.370 109.139 108.800 -0.052 0.000 2.663 434 G HA2 -0.162 3.799 3.960 0.001 0.000 0.686 434 G HA3 -0.162 3.799 3.960 0.001 0.000 0.686 434 G C 0.438 175.311 174.900 -0.045 0.000 1.288 434 G CA -0.422 44.661 45.100 -0.029 0.000 0.836 434 G HN 0.087 nan 8.290 nan 0.000 0.584 435 K N -0.343 120.035 120.400 -0.037 0.000 2.504 435 K HA 0.000 4.321 4.320 0.001 0.000 0.195 435 K C 1.086 177.675 176.600 -0.019 0.000 1.036 435 K CA 0.774 57.035 56.287 -0.044 0.000 0.984 435 K CB 0.106 32.585 32.500 -0.036 0.000 0.788 435 K HN 0.474 nan 8.250 nan 0.000 0.488 436 D N 0.536 120.925 120.400 -0.017 0.000 2.340 436 D HA -0.020 4.621 4.640 0.001 0.000 0.220 436 D C 0.626 176.941 176.300 0.026 0.000 1.039 436 D CA 0.609 54.614 54.000 0.009 0.000 0.866 436 D CB 0.653 41.455 40.800 0.004 0.000 0.913 436 D HN 0.061 nan 8.370 nan 0.000 0.523 437 T N -1.185 113.350 114.554 -0.031 0.000 2.696 437 T HA 0.326 4.677 4.350 0.001 0.000 0.291 437 T C -0.982 173.619 174.700 -0.164 0.000 1.095 437 T CA -0.982 61.076 62.100 -0.070 0.000 1.026 437 T CB 0.878 69.600 68.868 -0.243 0.000 1.390 437 T HN 0.047 nan 8.240 nan 0.000 0.513 438 W N 1.399 122.431 121.300 -0.447 0.000 2.112 438 W HA 0.455 5.116 4.660 0.001 0.000 0.349 438 W C -0.659 175.726 176.519 -0.224 0.000 1.289 438 W CA -0.280 56.747 57.345 -0.529 0.000 1.256 438 W CB -0.661 28.140 29.460 -1.099 0.000 1.148 438 W HN 0.818 nan 8.180 nan 0.000 0.590 439 H N 0.675 119.681 119.070 -0.107 0.000 3.108 439 H HA 0.360 4.917 4.556 0.001 0.000 0.301 439 H C -1.178 174.150 175.328 -0.000 0.000 1.139 439 H CA -0.016 55.919 56.048 -0.188 0.000 1.552 439 H CB 1.083 30.746 29.762 -0.165 0.000 1.663 439 H HN 0.443 nan 8.280 nan 0.000 0.517 440 S N 2.775 118.455 115.700 -0.034 0.000 2.745 440 S HA 0.948 5.419 4.470 0.001 0.000 0.306 440 S C -1.220 173.400 174.600 0.034 0.000 1.137 440 S CA -0.038 58.224 58.200 0.104 0.000 0.900 440 S CB 1.287 64.563 63.200 0.127 0.000 1.176 440 S HN 0.784 nan 8.310 nan 0.000 0.520 441 A N 0.405 123.311 122.820 0.143 0.000 2.515 441 A HA 0.913 5.234 4.320 0.001 0.000 0.296 441 A C -0.722 176.954 177.584 0.153 0.000 1.094 441 A CA -0.363 51.654 52.037 -0.033 0.000 0.718 441 A CB 1.255 20.180 19.000 -0.125 0.000 1.307 441 A HN 1.179 nan 8.150 nan 0.000 0.408 442 A N 0.037 122.874 122.820 0.029 0.000 2.299 442 A HA 0.847 5.168 4.320 0.001 0.000 0.332 442 A C -0.184 177.486 177.584 0.144 0.000 1.131 442 A CA -0.470 51.658 52.037 0.152 0.000 0.844 442 A CB 0.909 19.991 19.000 0.136 0.000 1.251 442 A HN 0.925 nan 8.150 nan 0.000 0.486 443 T N 1.559 116.223 114.554 0.182 0.000 2.934 443 T HA 0.576 4.927 4.350 0.001 0.000 0.328 443 T C -0.197 174.575 174.700 0.120 0.000 1.068 443 T CA 0.068 62.279 62.100 0.185 0.000 1.018 443 T CB 0.911 69.894 68.868 0.193 0.000 1.009 443 T HN 1.056 nan 8.240 nan 0.000 0.471 444 A N 4.385 127.282 122.820 0.129 0.000 2.331 444 A HA 0.802 5.123 4.320 0.001 0.000 0.283 444 A C -0.072 177.603 177.584 0.152 0.000 1.142 444 A CA -0.600 51.515 52.037 0.130 0.000 0.812 444 A CB 0.282 19.392 19.000 0.183 0.000 1.074 444 A HN 0.836 nan 8.150 nan 0.000 0.497 445 I N 1.254 121.884 120.570 0.100 0.000 2.603 445 I HA 0.441 4.612 4.170 0.001 0.000 0.300 445 I C -1.283 174.838 176.117 0.007 0.000 1.017 445 I CA -0.438 60.942 61.300 0.133 0.000 1.098 445 I CB 1.916 40.000 38.000 0.141 0.000 1.279 445 I HN 0.670 nan 8.210 nan 0.000 0.437 446 Y N 3.118 123.439 120.300 0.035 0.000 2.433 446 Y HA 0.440 4.991 4.550 0.001 0.000 0.337 446 Y C -0.410 175.377 175.900 -0.189 0.000 1.026 446 Y CA -0.424 57.677 58.100 0.002 0.000 1.037 446 Y CB 2.088 40.625 38.460 0.128 0.000 1.245 446 Y HN 0.489 nan 8.280 nan 0.000 0.443 447 c N 2.911 121.320 118.600 -0.318 0.000 2.889 447 c HA 0.543 5.114 4.570 0.001 0.000 0.307 447 c C -0.441 172.961 174.090 -1.146 0.000 1.251 447 c CA -1.241 54.638 56.329 -0.750 0.000 1.593 447 c CB 1.878 44.126 42.510 -0.436 0.000 2.104 447 c HN 0.816 nan 8.230 nan 0.000 0.476 448 L N 3.661 123.998 121.223 -1.476 0.000 2.410 448 L HA 0.568 4.909 4.340 0.001 0.000 0.273 448 L C -0.246 176.346 176.870 -0.463 0.000 1.144 448 L CA 1.016 55.227 54.840 -1.049 0.000 0.863 448 L CB -0.017 41.606 42.059 -0.728 0.000 1.140 448 L HN 0.818 nan 8.230 nan 0.000 0.463 449 M N 4.574 124.006 119.600 -0.280 0.000 2.319 449 M HA 0.645 5.125 4.480 0.001 0.000 0.265 449 M C -0.014 176.243 176.300 -0.071 0.000 1.038 449 M CA -0.205 55.004 55.300 -0.151 0.000 0.946 449 M CB 0.998 33.508 32.600 -0.150 0.000 1.984 449 M HN 0.801 nan 8.290 nan 0.000 0.482 450 G N 2.596 111.374 108.800 -0.037 0.000 2.645 450 G HA2 -0.047 3.913 3.960 0.001 0.000 0.239 450 G HA3 -0.047 3.913 3.960 0.001 0.000 0.239 450 G C -0.501 174.415 174.900 0.027 0.000 1.331 450 G CA -0.021 45.076 45.100 -0.006 0.000 0.890 450 G HN 1.795 nan 8.290 nan 0.000 0.572 451 S N -1.463 114.259 115.700 0.036 0.000 2.806 451 S HA 1.054 5.524 4.470 0.001 0.000 0.315 451 S C 0.983 175.620 174.600 0.063 0.000 1.127 451 S CA 0.632 58.870 58.200 0.063 0.000 0.918 451 S CB 1.589 64.820 63.200 0.052 0.000 1.240 451 S HN 3.053 nan 8.310 nan 0.000 0.552 452 G N 0.212 109.057 108.800 0.074 0.000 2.516 452 G HA2 0.061 4.022 3.960 0.001 0.000 0.220 452 G HA3 0.061 4.022 3.960 0.001 0.000 0.220 452 G C -1.413 173.542 174.900 0.091 0.000 1.165 452 G CA -0.077 45.062 45.100 0.066 0.000 1.013 452 G HN 1.121 nan 8.290 nan 0.000 0.590 453 Q N -0.656 119.193 119.800 0.082 0.000 2.484 453 Q HA 0.717 5.058 4.340 0.001 0.000 0.285 453 Q C -0.604 175.463 176.000 0.111 0.000 1.097 453 Q CA -1.078 54.785 55.803 0.100 0.000 0.802 453 Q CB 2.702 31.485 28.738 0.073 0.000 1.444 453 Q HN 0.863 nan 8.270 nan 0.000 0.429 454 L N 1.457 122.760 121.223 0.134 0.000 2.499 454 L HA -0.123 4.218 4.340 0.001 0.000 0.273 454 L C 0.318 177.278 176.870 0.150 0.000 1.195 454 L CA 0.123 55.063 54.840 0.168 0.000 0.882 454 L CB 0.278 42.430 42.059 0.156 0.000 1.133 454 L HN 0.621 nan 8.230 nan 0.000 0.483 455 L N 4.917 126.242 121.223 0.171 0.000 2.262 455 L HA 0.218 4.559 4.340 0.001 0.000 0.197 455 L C -0.114 176.920 176.870 0.273 0.000 1.073 455 L CA 0.982 55.903 54.840 0.136 0.000 0.800 455 L CB -0.386 41.691 42.059 0.031 0.000 0.987 455 L HN 0.517 nan 8.230 nan 0.000 0.470 456 W N 0.957 122.325 121.300 0.114 0.000 2.706 456 W HA 0.340 5.001 4.660 0.001 0.000 0.346 456 W C -0.150 176.485 176.519 0.194 0.000 1.071 456 W CA -1.656 55.759 57.345 0.116 0.000 1.206 456 W CB 0.917 30.423 29.460 0.076 0.000 1.413 456 W HN 0.163 nan 8.180 nan 0.000 0.542 457 D N 0.399 120.929 120.400 0.217 0.000 2.440 457 D HA 0.477 5.117 4.640 0.001 0.000 0.258 457 D C -0.804 175.505 176.300 0.016 0.000 1.092 457 D CA -0.295 53.783 54.000 0.130 0.000 1.016 457 D CB 1.766 42.588 40.800 0.037 0.000 1.141 457 D HN 0.090 nan 8.370 nan 0.000 0.552 458 T N -0.361 114.245 114.554 0.085 0.000 2.888 458 T HA 0.530 4.881 4.350 0.001 0.000 0.284 458 T C -0.106 174.584 174.700 -0.017 0.000 1.017 458 T CA -0.749 61.370 62.100 0.032 0.000 1.022 458 T CB 1.581 70.549 68.868 0.166 0.000 1.013 458 T HN 0.509 nan 8.240 nan 0.000 0.465 459 V N -0.414 119.468 119.914 -0.054 0.000 2.876 459 V HA 0.670 4.791 4.120 0.001 0.000 0.312 459 V C 1.075 177.166 176.094 -0.006 0.000 1.085 459 V CA -0.562 61.716 62.300 -0.037 0.000 0.945 459 V CB 1.289 33.065 31.823 -0.079 0.000 1.017 459 V HN 0.955 nan 8.190 nan 0.000 0.428 460 T N -0.688 113.886 114.554 0.034 0.000 2.942 460 T HA 0.210 4.560 4.350 0.001 0.000 0.265 460 T C 1.716 176.449 174.700 0.054 0.000 1.062 460 T CA 1.724 63.876 62.100 0.088 0.000 1.139 460 T CB -0.449 68.547 68.868 0.214 0.000 0.883 460 T HN 2.658 nan 8.240 nan 0.000 0.468 461 G N 0.662 109.476 108.800 0.024 0.000 2.168 461 G HA2 -0.224 3.737 3.960 0.001 0.000 0.263 461 G HA3 -0.224 3.737 3.960 0.001 0.000 0.263 461 G C 0.099 174.990 174.900 -0.015 0.000 0.977 461 G CA 0.239 45.331 45.100 -0.013 0.000 0.659 461 G HN 0.803 nan 8.290 nan 0.000 0.533 462 V N 0.781 120.712 119.914 0.029 0.000 2.509 462 V HA 0.529 4.649 4.120 0.001 0.000 0.284 462 V C 0.087 176.190 176.094 0.015 0.000 1.047 462 V CA -0.119 62.177 62.300 -0.007 0.000 0.952 462 V CB 1.884 33.661 31.823 -0.077 0.000 0.988 462 V HN 0.311 nan 8.190 nan 0.000 0.469 463 D N 4.396 124.801 120.400 0.009 0.000 2.460 463 D HA 0.292 4.933 4.640 0.001 0.000 0.268 463 D C 1.140 177.478 176.300 0.062 0.000 1.153 463 D CA -0.381 53.633 54.000 0.025 0.000 0.929 463 D CB 0.817 41.625 40.800 0.014 0.000 1.015 463 D HN 0.502 nan 8.370 nan 0.000 0.502 464 M N 1.308 120.953 119.600 0.075 0.000 2.322 464 M HA -0.281 4.200 4.480 0.001 0.000 0.253 464 M C 1.601 178.003 176.300 0.170 0.000 1.098 464 M CA 1.705 57.097 55.300 0.154 0.000 1.041 464 M CB -0.135 32.374 32.600 -0.151 0.000 1.379 464 M HN 0.444 nan 8.290 nan 0.000 0.413 465 A N -0.012 122.859 122.820 0.085 0.000 2.238 465 A HA 0.241 4.562 4.320 0.001 0.000 0.208 465 A C 1.028 178.666 177.584 0.089 0.000 1.177 465 A CA 0.171 52.255 52.037 0.079 0.000 0.804 465 A CB -0.264 18.760 19.000 0.040 0.000 0.823 465 A HN 0.373 nan 8.150 nan 0.000 0.482 466 L N 0.000 121.277 121.223 0.091 0.000 2.949 466 L HA 0.000 4.341 4.340 0.001 0.000 0.249 466 L CA 0.000 54.876 54.840 0.060 0.000 0.813 466 L CB 0.000 42.077 42.059 0.030 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502