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 1b9s_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 0.000 176.515 176.600 -0.141 0.000 1.382 77 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 77 E CB 0.000 29.645 29.700 -0.091 0.000 0.812 78 P HA 0.116 nan 4.420 nan 0.000 0.272 78 P C -0.443 176.709 177.300 -0.247 0.000 1.243 78 P CA -0.004 63.003 63.100 -0.155 0.000 0.803 78 P CB 0.572 32.195 31.700 -0.127 0.000 0.974 79 E N -0.694 119.398 120.200 -0.179 0.000 2.207 79 E HA 0.278 4.629 4.350 0.002 0.000 0.270 79 E C -1.142 175.393 176.600 -0.107 0.000 0.927 79 E CA -0.775 55.517 56.400 -0.181 0.000 0.799 79 E CB 0.389 30.073 29.700 -0.027 0.000 1.172 79 E HN 0.302 nan 8.360 nan 0.000 0.404 80 W N 1.509 122.828 121.300 0.031 0.000 2.187 80 W HA 0.101 4.762 4.660 0.001 0.000 0.348 80 W C 0.825 177.284 176.519 -0.099 0.000 1.282 80 W CA -0.166 57.140 57.345 -0.065 0.000 1.271 80 W CB 0.571 29.944 29.460 -0.145 0.000 1.170 80 W HN 0.206 nan 8.180 nan 0.000 0.583 81 T N 1.972 116.597 114.554 0.119 0.000 2.909 81 T HA 0.390 4.741 4.350 0.002 0.000 0.286 81 T C -1.255 173.273 174.700 -0.286 0.000 1.002 81 T CA -0.117 61.983 62.100 0.000 0.000 1.074 81 T CB 0.354 69.235 68.868 0.022 0.000 0.984 81 T HN 0.169 nan 8.240 nan 0.000 0.495 82 Y N 2.336 122.602 120.300 -0.057 0.000 2.553 82 Y HA 0.443 4.994 4.550 0.001 0.000 0.347 82 Y C -2.141 173.617 175.900 -0.235 0.000 1.019 82 Y CA -2.426 55.562 58.100 -0.186 0.000 1.032 82 Y CB 1.748 40.132 38.460 -0.127 0.000 1.284 82 Y HN 0.441 nan 8.280 nan 0.000 0.466 83 P HA 0.366 nan 4.420 nan 0.000 0.281 83 P C -1.028 176.226 177.300 -0.076 0.000 1.252 83 P CA -0.339 62.642 63.100 -0.199 0.000 0.778 83 P CB 1.435 32.911 31.700 -0.374 0.000 0.895 84 R N 1.449 121.934 120.500 -0.026 0.000 3.006 84 R HA 0.574 4.915 4.340 0.002 0.000 0.235 84 R C 0.051 176.355 176.300 0.006 0.000 1.362 84 R CA -1.202 54.892 56.100 -0.010 0.000 1.067 84 R CB 0.384 30.683 30.300 -0.001 0.000 1.396 84 R HN 0.346 nan 8.270 nan 0.000 0.504 85 L N 1.811 123.040 121.223 0.010 0.000 2.490 85 L HA 0.087 4.428 4.340 0.002 0.000 0.274 85 L C 0.091 176.980 176.870 0.030 0.000 1.201 85 L CA 0.183 55.039 54.840 0.026 0.000 0.869 85 L CB 0.745 42.817 42.059 0.022 0.000 1.123 85 L HN 0.744 nan 8.230 nan 0.000 0.484 86 S N 1.367 117.097 115.700 0.049 0.000 2.598 86 S HA 0.078 4.549 4.470 0.002 0.000 0.256 86 S C 0.038 174.653 174.600 0.025 0.000 1.350 86 S CA -0.938 57.286 58.200 0.040 0.000 0.984 86 S CB 0.529 63.771 63.200 0.069 0.000 0.930 86 S HN 0.616 nan 8.310 nan 0.000 0.577 87 c N 1.669 120.269 118.600 0.000 0.000 2.459 87 c HA 0.305 4.876 4.570 0.002 0.000 0.374 87 c C 1.011 175.103 174.090 0.003 0.000 1.241 87 c CA -0.760 55.565 56.329 -0.008 0.000 2.352 87 c CB -0.035 42.455 42.510 -0.032 0.000 2.490 87 c HN 0.692 nan 8.230 nan 0.000 0.583 88 Q N 0.811 120.615 119.800 0.007 0.000 2.304 88 Q HA 0.376 4.717 4.340 0.002 0.000 0.315 88 Q C 0.399 176.407 176.000 0.014 0.000 1.075 88 Q CA 1.346 57.160 55.803 0.019 0.000 0.988 88 Q CB 0.464 29.208 28.738 0.010 0.000 1.146 88 Q HN 1.066 nan 8.270 nan 0.000 0.383 89 G N 0.039 108.868 108.800 0.047 0.000 2.322 89 G HA2 0.287 4.248 3.960 0.002 0.000 0.295 89 G HA3 0.287 4.248 3.960 0.002 0.000 0.295 89 G C -0.711 174.271 174.900 0.137 0.000 1.369 89 G CA 0.006 45.137 45.100 0.052 0.000 0.821 89 G HN 0.581 nan 8.290 nan 0.000 0.536 90 S N -2.057 113.746 115.700 0.172 0.000 2.857 90 S HA 0.560 5.031 4.470 0.002 0.000 0.238 90 S C -0.012 174.814 174.600 0.378 0.000 0.875 90 S CA 0.900 59.278 58.200 0.296 0.000 1.368 90 S CB 0.422 63.734 63.200 0.187 0.000 1.238 90 S HN 1.884 nan 8.310 nan 0.000 0.635 91 T N 0.420 115.146 114.554 0.286 0.000 2.786 91 T HA 0.655 5.006 4.350 0.002 0.000 0.316 91 T C -2.258 172.540 174.700 0.163 0.000 1.503 91 T CA -0.337 61.953 62.100 0.315 0.000 1.019 91 T CB 0.955 69.957 68.868 0.224 0.000 1.415 91 T HN 0.092 nan 8.240 nan 0.000 0.496 92 F N 2.313 122.200 119.950 -0.105 0.000 2.458 92 F HA 0.721 5.249 4.527 0.002 0.000 0.330 92 F C 0.515 176.343 175.800 0.046 0.000 1.082 92 F CA -0.459 57.458 58.000 -0.138 0.000 0.995 92 F CB 2.007 40.880 39.000 -0.212 0.000 1.170 92 F HN 0.405 nan 8.300 nan 0.000 0.478 93 Q N 1.403 121.277 119.800 0.123 0.000 2.416 93 Q HA 0.242 4.583 4.340 0.002 0.000 0.281 93 Q C -1.060 174.832 176.000 -0.179 0.000 1.067 93 Q CA -1.270 54.587 55.803 0.090 0.000 0.809 93 Q CB 3.025 31.763 28.738 0.001 0.000 1.418 93 Q HN 0.549 nan 8.270 nan 0.000 0.411 94 K N 0.439 120.594 120.400 -0.408 0.000 2.511 94 K HA 0.124 4.445 4.320 0.002 0.000 0.280 94 K C 0.137 176.472 176.600 -0.442 0.000 1.008 94 K CA 0.732 56.441 56.287 -0.963 0.000 1.050 94 K CB 0.375 32.617 32.500 -0.429 0.000 0.889 94 K HN 0.740 nan 8.250 nan 0.000 0.484 95 A N 4.542 127.112 122.820 -0.417 0.000 1.988 95 A HA 0.258 4.579 4.320 0.002 0.000 0.198 95 A C -0.466 177.055 177.584 -0.104 0.000 1.507 95 A CA 0.064 51.989 52.037 -0.186 0.000 0.901 95 A CB 0.345 19.262 19.000 -0.139 0.000 1.007 95 A HN 0.552 nan 8.150 nan 0.000 0.502 96 L N -0.821 120.347 121.223 -0.092 0.000 2.506 96 L HA 0.718 5.059 4.340 0.002 0.000 0.257 96 L C -2.019 174.857 176.870 0.011 0.000 0.964 96 L CA -0.566 54.263 54.840 -0.017 0.000 0.836 96 L CB 2.206 44.277 42.059 0.021 0.000 1.384 96 L HN 0.304 nan 8.230 nan 0.000 0.410 97 L N 4.809 126.053 121.223 0.035 0.000 2.385 97 L HA 0.709 5.050 4.340 0.002 0.000 0.273 97 L C -1.635 175.290 176.870 0.091 0.000 0.990 97 L CA -0.232 54.647 54.840 0.065 0.000 0.821 97 L CB 1.744 43.832 42.059 0.049 0.000 1.279 97 L HN 0.456 nan 8.230 nan 0.000 0.412 98 I N 4.275 124.921 120.570 0.125 0.000 2.405 98 I HA 0.266 4.437 4.170 0.002 0.000 0.280 98 I C 0.044 176.269 176.117 0.180 0.000 1.027 98 I CA -0.045 61.355 61.300 0.167 0.000 1.161 98 I CB 1.159 39.305 38.000 0.244 0.000 1.300 98 I HN 0.678 nan 8.210 nan 0.000 0.463 99 S N 8.462 124.249 115.700 0.144 0.000 2.514 99 S HA 0.296 4.767 4.470 0.002 0.000 0.179 99 S C -1.041 173.602 174.600 0.072 0.000 1.409 99 S CA -1.375 56.907 58.200 0.137 0.000 1.138 99 S CB 0.314 63.550 63.200 0.060 0.000 1.217 99 S HN 0.389 nan 8.310 nan 0.000 0.493 100 P HA -0.198 nan 4.420 nan 0.000 0.218 100 P C 0.693 177.866 177.300 -0.212 0.000 1.152 100 P CA 1.485 64.573 63.100 -0.021 0.000 0.857 100 P CB -0.177 31.419 31.700 -0.173 0.000 0.787 101 H N -1.307 117.716 119.070 -0.077 0.000 2.547 101 H HA 0.164 4.721 4.556 0.002 0.000 0.274 101 H C 1.804 176.954 175.328 -0.297 0.000 1.024 101 H CA 0.196 56.093 56.048 -0.252 0.000 1.155 101 H CB 0.020 29.540 29.762 -0.404 0.000 1.344 101 H HN 0.058 nan 8.280 nan 0.000 0.598 102 R N 0.222 120.495 120.500 -0.379 0.000 2.275 102 R HA 0.002 4.342 4.340 0.002 0.000 0.199 102 R C 0.229 176.106 176.300 -0.705 0.000 0.989 102 R CA 0.379 56.115 56.100 -0.606 0.000 1.016 102 R CB 0.019 29.770 30.300 -0.914 0.000 0.918 102 R HN 0.246 nan 8.270 nan 0.000 0.473 103 F N -1.767 118.128 119.950 -0.090 0.000 2.735 103 F HA 0.358 4.886 4.527 0.002 0.000 0.304 103 F C 1.453 177.178 175.800 -0.124 0.000 1.119 103 F CA -0.424 57.520 58.000 -0.095 0.000 1.280 103 F CB 0.649 39.592 39.000 -0.095 0.000 0.994 103 F HN -0.145 nan 8.300 nan 0.000 0.520 104 G N -0.174 108.598 108.800 -0.046 0.000 3.605 104 G HA2 0.194 4.155 3.960 0.002 0.000 0.277 104 G HA3 0.194 4.155 3.960 0.002 0.000 0.277 104 G C 0.041 174.892 174.900 -0.081 0.000 1.093 104 G CA -0.276 44.762 45.100 -0.103 0.000 0.821 104 G HN 0.179 nan 8.290 nan 0.000 0.532 105 E N 0.146 120.326 120.200 -0.032 0.000 2.418 105 E HA 0.133 4.484 4.350 0.002 0.000 0.261 105 E C 1.124 177.726 176.600 0.002 0.000 1.070 105 E CA -0.577 55.817 56.400 -0.010 0.000 0.931 105 E CB 1.113 30.816 29.700 0.004 0.000 0.954 105 E HN -0.126 nan 8.360 nan 0.000 0.439 106 I N 1.827 122.407 120.570 0.016 0.000 2.335 106 I HA -0.252 3.919 4.170 0.002 0.000 0.251 106 I C 1.698 177.823 176.117 0.013 0.000 1.129 106 I CA 1.669 62.981 61.300 0.020 0.000 1.402 106 I CB -0.983 37.036 38.000 0.032 0.000 1.069 106 I HN 0.579 nan 8.210 nan 0.000 0.424 107 K N 0.163 120.572 120.400 0.014 0.000 2.444 107 K HA 0.232 4.553 4.320 0.002 0.000 0.193 107 K C 1.104 177.712 176.600 0.014 0.000 1.024 107 K CA 0.185 56.480 56.287 0.013 0.000 1.077 107 K CB -0.178 32.330 32.500 0.014 0.000 0.833 107 K HN 0.203 nan 8.250 nan 0.000 0.517 108 G N 1.141 109.951 108.800 0.016 0.000 2.543 108 G HA2 0.117 4.078 3.960 0.002 0.000 0.290 108 G HA3 0.117 4.078 3.960 0.002 0.000 0.290 108 G C -0.165 174.740 174.900 0.009 0.000 1.310 108 G CA -0.726 44.388 45.100 0.024 0.000 1.025 108 G HN 0.156 nan 8.290 nan 0.000 0.502 109 N N -0.668 118.034 118.700 0.003 0.000 2.466 109 N HA 0.212 4.953 4.740 0.002 0.000 0.272 109 N C -0.542 174.950 175.510 -0.029 0.000 1.455 109 N CA -0.179 52.862 53.050 -0.015 0.000 0.875 109 N CB 1.244 39.719 38.487 -0.020 0.000 1.372 109 N HN 0.216 nan 8.380 nan 0.000 0.492 110 S N 0.133 115.819 115.700 -0.023 0.000 2.621 110 S HA 0.739 5.210 4.470 0.002 0.000 0.302 110 S C -0.102 174.471 174.600 -0.044 0.000 1.093 110 S CA -0.622 57.551 58.200 -0.045 0.000 1.017 110 S CB 2.204 65.380 63.200 -0.040 0.000 1.077 110 S HN 0.238 nan 8.310 nan 0.000 0.517 111 A N 3.408 126.193 122.820 -0.059 0.000 3.064 111 A HA 0.536 4.857 4.320 0.002 0.000 0.339 111 A C -2.798 174.739 177.584 -0.078 0.000 1.078 111 A CA -1.523 50.484 52.037 -0.050 0.000 0.869 111 A CB -0.075 18.908 19.000 -0.027 0.000 1.067 111 A HN 0.450 nan 8.150 nan 0.000 0.480 112 P HA 0.302 nan 4.420 nan 0.000 0.280 112 P C -0.152 177.047 177.300 -0.170 0.000 1.244 112 P CA -0.059 62.916 63.100 -0.209 0.000 0.784 112 P CB 1.091 32.566 31.700 -0.375 0.000 0.913 113 L N 3.460 124.610 121.223 -0.121 0.000 2.439 113 L HA 0.246 4.587 4.340 0.002 0.000 0.269 113 L C 1.031 177.959 176.870 0.097 0.000 1.179 113 L CA -0.441 54.389 54.840 -0.017 0.000 0.828 113 L CB 0.119 42.133 42.059 -0.074 0.000 1.106 113 L HN 0.266 nan 8.230 nan 0.000 0.467 114 I N 4.961 125.658 120.570 0.212 0.000 2.301 114 I HA 0.192 4.363 4.170 0.002 0.000 0.292 114 I C 0.052 176.338 176.117 0.282 0.000 1.046 114 I CA -0.135 61.363 61.300 0.330 0.000 1.282 114 I CB 0.639 38.861 38.000 0.371 0.000 1.409 114 I HN 0.396 nan 8.210 nan 0.000 0.484 115 I N 5.216 125.936 120.570 0.250 0.000 3.322 115 I HA 0.712 4.883 4.170 0.002 0.000 0.313 115 I C -0.975 175.227 176.117 0.140 0.000 1.129 115 I CA -0.977 60.422 61.300 0.164 0.000 0.963 115 I CB 2.228 40.261 38.000 0.055 0.000 1.273 115 I HN 0.493 nan 8.210 nan 0.000 0.473 116 R N 0.466 121.023 120.500 0.095 0.000 2.733 116 R HA 0.297 4.638 4.340 0.002 0.000 0.272 116 R C -1.187 175.147 176.300 0.057 0.000 1.029 116 R CA -0.635 55.492 56.100 0.045 0.000 0.888 116 R CB 1.258 31.596 30.300 0.064 0.000 1.251 116 R HN 0.794 nan 8.270 nan 0.000 0.464 117 E N 0.161 120.369 120.200 0.013 0.000 2.230 117 E HA -0.154 4.197 4.350 0.002 0.000 0.206 117 E C -2.494 174.244 176.600 0.230 0.000 1.309 117 E CA 0.564 57.025 56.400 0.101 0.000 0.697 117 E CB -1.003 28.771 29.700 0.123 0.000 1.146 117 E HN 0.254 nan 8.360 nan 0.000 0.363 118 P HA 0.527 nan 4.420 nan 0.000 0.287 118 P C -0.530 176.737 177.300 -0.054 0.000 1.270 118 P CA -0.539 62.658 63.100 0.162 0.000 0.844 118 P CB 0.828 32.693 31.700 0.276 0.000 1.068 119 F N -0.751 118.939 119.950 -0.435 0.000 2.745 119 F HA 0.746 5.274 4.527 0.002 0.000 0.316 119 F C -1.872 173.606 175.800 -0.537 0.000 1.155 119 F CA -1.334 55.914 58.000 -1.254 0.000 0.937 119 F CB 0.556 39.106 39.000 -0.750 0.000 1.361 119 F HN 0.057 nan 8.300 nan 0.000 0.472 120 V N 0.930 120.655 119.914 -0.314 0.000 2.823 120 V HA 0.937 5.057 4.120 0.002 0.000 0.312 120 V C -0.745 175.377 176.094 0.047 0.000 1.072 120 V CA -0.492 61.634 62.300 -0.290 0.000 0.937 120 V CB 1.524 32.775 31.823 -0.954 0.000 1.013 120 V HN 1.289 nan 8.190 nan 0.000 0.430 121 A N 2.352 125.279 122.820 0.178 0.000 2.459 121 A HA 0.736 5.057 4.320 0.002 0.000 0.296 121 A C -1.028 176.841 177.584 0.474 0.000 1.039 121 A CA -0.362 51.929 52.037 0.423 0.000 0.698 121 A CB 1.375 20.745 19.000 0.615 0.000 1.261 121 A HN 0.813 nan 8.150 nan 0.000 0.405 122 c N 1.698 120.482 118.600 0.305 0.000 2.417 122 c HA 0.866 5.437 4.570 0.002 0.000 0.324 122 c C 1.160 175.227 174.090 -0.038 0.000 1.240 122 c CA -0.153 56.291 56.329 0.193 0.000 1.632 122 c CB 1.004 43.627 42.510 0.188 0.000 2.241 122 c HN 1.137 nan 8.230 nan 0.000 0.499 123 G N 2.315 110.993 108.800 -0.203 0.000 2.613 123 G HA2 0.527 4.488 3.960 0.002 0.000 0.303 123 G HA3 0.527 4.488 3.960 0.002 0.000 0.303 123 G C -1.821 172.864 174.900 -0.359 0.000 1.312 123 G CA -0.792 43.918 45.100 -0.651 0.000 1.036 123 G HN 0.440 nan 8.290 nan 0.000 0.513 124 P HA -0.042 nan 4.420 nan 0.000 0.217 124 P C 1.201 178.435 177.300 -0.109 0.000 1.148 124 P CA 1.282 64.275 63.100 -0.178 0.000 0.828 124 P CB 0.343 31.953 31.700 -0.150 0.000 0.783 125 K N -1.231 119.099 120.400 -0.116 0.000 2.483 125 K HA 0.222 4.543 4.320 0.002 0.000 0.206 125 K C 0.046 176.645 176.600 -0.002 0.000 1.086 125 K CA 0.106 56.368 56.287 -0.041 0.000 1.052 125 K CB 1.312 33.797 32.500 -0.026 0.000 0.904 125 K HN 0.250 nan 8.250 nan 0.000 0.557 126 E N -0.357 119.848 120.200 0.009 0.000 2.380 126 E HA 0.208 4.559 4.350 0.002 0.000 0.281 126 E C -1.539 175.143 176.600 0.137 0.000 0.999 126 E CA -0.585 55.862 56.400 0.078 0.000 0.800 126 E CB 1.549 31.320 29.700 0.119 0.000 1.228 126 E HN -0.058 nan 8.360 nan 0.000 0.436 127 c N 2.537 121.211 118.600 0.123 0.000 2.411 127 c HA 0.677 5.248 4.570 0.002 0.000 0.330 127 c C -0.279 173.865 174.090 0.091 0.000 1.224 127 c CA -0.519 55.892 56.329 0.136 0.000 1.770 127 c CB 0.754 43.299 42.510 0.059 0.000 2.297 127 c HN 0.600 nan 8.230 nan 0.000 0.507 128 R N 0.596 121.152 120.500 0.094 0.000 2.740 128 R HA 0.393 4.734 4.340 0.002 0.000 0.282 128 R C -0.801 175.369 176.300 -0.216 0.000 0.969 128 R CA -0.568 55.430 56.100 -0.170 0.000 0.918 128 R CB 1.589 31.589 30.300 -0.500 0.000 1.175 128 R HN 0.859 nan 8.270 nan 0.000 0.464 129 H N 3.261 122.061 119.070 -0.449 0.000 2.690 129 H HA 0.271 4.828 4.556 0.002 0.000 0.280 129 H C -0.860 174.138 175.328 -0.551 0.000 1.138 129 H CA -0.582 55.232 56.048 -0.390 0.000 1.241 129 H CB 0.260 29.881 29.762 -0.236 0.000 1.394 129 H HN 0.309 nan 8.280 nan 0.000 0.489 130 F N 2.981 122.639 119.950 -0.486 0.000 2.370 130 F HA 0.578 5.106 4.527 0.002 0.000 0.324 130 F C 0.589 176.091 175.800 -0.498 0.000 1.116 130 F CA 0.130 57.745 58.000 -0.641 0.000 1.123 130 F CB 1.462 39.791 39.000 -1.119 0.000 1.238 130 F HN 0.603 nan 8.300 nan 0.000 0.536 131 A N 1.018 123.773 122.820 -0.109 0.000 2.564 131 A HA 0.743 5.064 4.320 0.002 0.000 0.291 131 A C -2.335 175.265 177.584 0.026 0.000 1.102 131 A CA -0.659 51.360 52.037 -0.030 0.000 0.660 131 A CB 1.034 19.967 19.000 -0.111 0.000 1.283 131 A HN 0.473 nan 8.150 nan 0.000 0.430 132 L N 1.236 122.489 121.223 0.050 0.000 2.318 132 L HA 0.592 4.933 4.340 0.002 0.000 0.277 132 L C 0.602 177.470 176.870 -0.002 0.000 1.008 132 L CA 0.143 55.009 54.840 0.043 0.000 0.846 132 L CB 1.024 43.131 42.059 0.080 0.000 1.220 132 L HN 0.844 nan 8.230 nan 0.000 0.423 133 T N 0.863 115.401 114.554 -0.026 0.000 2.913 133 T HA 0.231 4.582 4.350 0.002 0.000 0.287 133 T C 0.615 175.353 174.700 0.063 0.000 1.008 133 T CA -0.006 62.101 62.100 0.011 0.000 1.067 133 T CB 0.432 69.248 68.868 -0.086 0.000 0.996 133 T HN 0.636 nan 8.240 nan 0.000 0.513 134 H N 2.480 121.673 119.070 0.205 0.000 2.537 134 H HA 0.249 4.806 4.556 0.002 0.000 0.295 134 H C -0.450 175.075 175.328 0.329 0.000 1.054 134 H CA -0.063 56.140 56.048 0.259 0.000 1.156 134 H CB -0.438 29.469 29.762 0.242 0.000 1.468 134 H HN 0.757 nan 8.280 nan 0.000 0.551 135 Y N -0.420 120.041 120.300 0.269 0.000 3.491 135 Y HA -0.318 4.233 4.550 0.002 0.000 0.215 135 Y C -0.269 175.735 175.900 0.174 0.000 1.219 135 Y CA 0.286 58.523 58.100 0.228 0.000 1.485 135 Y CB -1.524 37.022 38.460 0.143 0.000 1.450 135 Y HN 0.403 nan 8.280 nan 0.000 0.603 136 A N -0.435 122.593 122.820 0.347 0.000 2.556 136 A HA 1.002 5.323 4.320 0.002 0.000 0.294 136 A C -0.753 176.996 177.584 0.276 0.000 1.091 136 A CA -0.178 52.066 52.037 0.345 0.000 0.704 136 A CB 1.346 20.595 19.000 0.415 0.000 1.300 136 A HN 1.076 nan 8.150 nan 0.000 0.406 137 A N 0.179 123.146 122.820 0.246 0.000 2.387 137 A HA 0.844 5.165 4.320 0.002 0.000 0.303 137 A C -0.696 176.997 177.584 0.181 0.000 1.145 137 A CA -0.584 51.550 52.037 0.160 0.000 0.801 137 A CB 1.554 20.607 19.000 0.088 0.000 1.342 137 A HN 0.885 nan 8.150 nan 0.000 0.440 138 Q N 0.958 120.794 119.800 0.060 0.000 2.310 138 Q HA 0.448 4.789 4.340 0.002 0.000 0.270 138 Q C -2.809 173.153 176.000 -0.063 0.000 1.025 138 Q CA -2.106 53.696 55.803 -0.001 0.000 0.772 138 Q CB 2.559 31.092 28.738 -0.341 0.000 1.253 138 Q HN 0.541 nan 8.270 nan 0.000 0.450 139 P HA 0.320 nan 4.420 nan 0.000 0.272 139 P C -0.498 176.825 177.300 0.039 0.000 1.223 139 P CA 0.208 63.349 63.100 0.070 0.000 0.784 139 P CB 1.323 33.044 31.700 0.035 0.000 0.923 140 G N -0.373 108.395 108.800 -0.053 0.000 2.606 140 G HA2 0.527 4.488 3.960 0.002 0.000 0.300 140 G HA3 0.527 4.488 3.960 0.002 0.000 0.300 140 G C -0.445 174.093 174.900 -0.604 0.000 1.360 140 G CA -0.337 44.635 45.100 -0.213 0.000 0.783 140 G HN 0.475 nan 8.290 nan 0.000 0.484 141 G N -1.396 107.044 108.800 -0.600 0.000 3.863 141 G HA2 0.418 4.378 3.960 0.002 0.000 0.290 141 G HA3 0.418 4.378 3.960 0.002 0.000 0.290 141 G C -0.625 173.784 174.900 -0.818 0.000 1.018 141 G CA 0.030 44.683 45.100 -0.746 0.000 0.824 141 G HN 0.327 nan 8.290 nan 0.000 0.507 142 Y N 0.091 120.255 120.300 -0.226 0.000 2.516 142 Y HA 0.349 4.900 4.550 0.002 0.000 0.341 142 Y C 0.672 176.639 175.900 0.113 0.000 0.912 142 Y CA -1.433 56.651 58.100 -0.027 0.000 1.167 142 Y CB 0.148 38.639 38.460 0.052 0.000 1.195 142 Y HN 0.130 nan 8.280 nan 0.000 0.610 143 Y N -0.700 119.694 120.300 0.157 0.000 2.457 143 Y HA -0.037 4.514 4.550 0.002 0.000 0.292 143 Y C 1.193 177.146 175.900 0.089 0.000 1.125 143 Y CA -0.053 58.139 58.100 0.154 0.000 1.254 143 Y CB -0.186 38.374 38.460 0.166 0.000 1.012 143 Y HN 0.283 nan 8.280 nan 0.000 0.555 144 N N 0.240 119.073 118.700 0.221 0.000 2.452 144 N HA 0.172 4.913 4.740 0.002 0.000 0.266 144 N C 1.043 176.595 175.510 0.071 0.000 1.175 144 N CA 1.133 54.255 53.050 0.120 0.000 0.945 144 N CB 0.391 38.937 38.487 0.099 0.000 1.063 144 N HN 0.539 nan 8.380 nan 0.000 0.472 145 G N 1.964 110.763 108.800 -0.002 0.000 2.175 145 G HA2 -0.313 3.648 3.960 0.002 0.000 0.244 145 G HA3 -0.313 3.648 3.960 0.002 0.000 0.244 145 G C 0.904 175.642 174.900 -0.269 0.000 0.982 145 G CA 0.582 45.650 45.100 -0.054 0.000 0.641 145 G HN 0.657 nan 8.290 nan 0.000 0.527 146 T N -1.574 112.775 114.554 -0.341 0.000 3.072 146 T HA 0.122 4.473 4.350 0.002 0.000 0.266 146 T C 1.925 176.350 174.700 -0.460 0.000 1.127 146 T CA 1.481 63.111 62.100 -0.785 0.000 1.107 146 T CB 0.120 68.896 68.868 -0.152 0.000 0.910 146 T HN 0.443 nan 8.240 nan 0.000 0.513 147 R N 0.783 121.105 120.500 -0.297 0.000 2.127 147 R HA 0.202 4.543 4.340 0.002 0.000 0.217 147 R C 1.126 177.353 176.300 -0.123 0.000 1.074 147 R CA 0.350 56.218 56.100 -0.387 0.000 0.991 147 R CB 0.016 30.050 30.300 -0.443 0.000 0.895 147 R HN 0.075 nan 8.270 nan 0.000 0.450 148 K N 0.781 121.147 120.400 -0.055 0.000 2.286 148 K HA -0.060 4.261 4.320 0.002 0.000 0.256 148 K C -0.235 176.489 176.600 0.206 0.000 0.999 148 K CA 0.572 56.889 56.287 0.051 0.000 0.908 148 K CB 0.713 33.241 32.500 0.046 0.000 0.981 148 K HN 0.084 nan 8.250 nan 0.000 0.500 149 D N 1.152 121.620 120.400 0.114 0.000 2.490 149 D HA 0.047 4.688 4.640 0.002 0.000 0.244 149 D C 0.136 176.444 176.300 0.013 0.000 0.979 149 D CA 0.757 54.822 54.000 0.108 0.000 0.924 149 D CB 0.292 41.124 40.800 0.054 0.000 1.075 149 D HN 0.311 nan 8.370 nan 0.000 0.488 150 R N 1.004 121.391 120.500 -0.189 0.000 2.393 150 R HA 0.551 4.891 4.340 0.002 0.000 0.310 150 R C -0.518 175.633 176.300 -0.248 0.000 0.968 150 R CA -0.483 55.303 56.100 -0.524 0.000 0.867 150 R CB 1.226 30.815 30.300 -1.185 0.000 1.124 150 R HN 0.159 nan 8.270 nan 0.000 0.450 151 N N -0.347 118.311 118.700 -0.071 0.000 3.185 151 N HA 0.065 4.806 4.740 0.002 0.000 0.238 151 N C -0.728 174.920 175.510 0.230 0.000 1.451 151 N CA -0.973 52.129 53.050 0.088 0.000 0.888 151 N CB 0.950 39.519 38.487 0.138 0.000 1.413 151 N HN 0.226 nan 8.380 nan 0.000 0.511 152 K N -0.400 120.106 120.400 0.176 0.000 2.486 152 K HA 0.168 4.489 4.320 0.002 0.000 0.194 152 K C 0.549 177.251 176.600 0.169 0.000 1.033 152 K CA 0.494 56.883 56.287 0.170 0.000 1.004 152 K CB -0.138 32.426 32.500 0.106 0.000 0.798 152 K HN 0.332 nan 8.250 nan 0.000 0.495 153 L N 0.545 121.888 121.223 0.199 0.000 2.298 153 L HA 0.075 4.416 4.340 0.002 0.000 0.209 153 L C 0.674 177.830 176.870 0.477 0.000 1.084 153 L CA 0.760 55.757 54.840 0.262 0.000 0.816 153 L CB -0.175 41.995 42.059 0.185 0.000 0.967 153 L HN 0.001 nan 8.230 nan 0.000 0.460 154 R N 0.144 120.840 120.500 0.327 0.000 2.566 154 R HA 0.007 4.348 4.340 0.002 0.000 0.273 154 R C -0.720 175.729 176.300 0.248 0.000 0.981 154 R CA 0.680 56.935 56.100 0.259 0.000 1.091 154 R CB 0.010 30.407 30.300 0.162 0.000 0.924 154 R HN 0.218 nan 8.270 nan 0.000 0.411 155 H N 0.546 119.718 119.070 0.169 0.000 2.930 155 H HA 0.241 4.798 4.556 0.002 0.000 0.371 155 H C -1.052 174.296 175.328 0.034 0.000 1.169 155 H CA -0.747 55.393 56.048 0.153 0.000 1.157 155 H CB 1.551 31.488 29.762 0.291 0.000 1.789 155 H HN 0.327 nan 8.280 nan 0.000 0.547 156 L N 4.369 125.691 121.223 0.165 0.000 2.295 156 L HA 0.416 4.757 4.340 0.002 0.000 0.288 156 L C -0.555 176.379 176.870 0.107 0.000 1.079 156 L CA -0.339 54.593 54.840 0.154 0.000 0.830 156 L CB -0.415 41.773 42.059 0.216 0.000 1.200 156 L HN 0.491 nan 8.230 nan 0.000 0.438 157 V N 2.302 122.148 119.914 -0.112 0.000 3.211 157 V HA 1.003 5.124 4.120 0.002 0.000 0.319 157 V C -0.073 175.864 176.094 -0.261 0.000 1.096 157 V CA 0.040 62.112 62.300 -0.380 0.000 1.029 157 V CB 1.559 32.935 31.823 -0.745 0.000 1.137 157 V HN 0.955 nan 8.190 nan 0.000 0.453 158 S N 0.464 115.904 115.700 -0.433 0.000 2.558 158 S HA 0.766 5.237 4.470 0.002 0.000 0.277 158 S C -1.023 173.266 174.600 -0.517 0.000 1.143 158 S CA -0.022 57.808 58.200 -0.616 0.000 0.865 158 S CB 1.182 63.754 63.200 -1.046 0.000 1.102 158 S HN 2.496 nan 8.310 nan 0.000 0.454 159 V N -0.073 119.541 119.914 -0.500 0.000 3.130 159 V HA 0.725 4.846 4.120 0.002 0.000 0.310 159 V C -0.377 175.552 176.094 -0.275 0.000 1.158 159 V CA -1.169 60.932 62.300 -0.332 0.000 1.029 159 V CB 1.739 33.401 31.823 -0.269 0.000 1.057 159 V HN 1.256 nan 8.190 nan 0.000 0.436 160 K N 1.672 121.968 120.400 -0.174 0.000 2.382 160 K HA 0.285 4.606 4.320 0.002 0.000 0.275 160 K C -0.401 176.162 176.600 -0.062 0.000 1.009 160 K CA -0.534 55.690 56.287 -0.104 0.000 0.970 160 K CB 0.872 33.338 32.500 -0.057 0.000 0.934 160 K HN 0.799 nan 8.250 nan 0.000 0.479 161 L N 4.453 125.657 121.223 -0.033 0.000 2.615 161 L HA 0.072 4.413 4.340 0.002 0.000 0.271 161 L C 0.952 177.830 176.870 0.013 0.000 1.183 161 L CA 2.052 56.891 54.840 -0.001 0.000 0.933 161 L CB 0.166 42.214 42.059 -0.018 0.000 1.199 161 L HN 1.001 nan 8.230 nan 0.000 0.487 162 G N 3.130 111.951 108.800 0.035 0.000 2.545 162 G HA2 -0.162 3.799 3.960 0.002 0.000 0.195 162 G HA3 -0.162 3.799 3.960 0.002 0.000 0.195 162 G C 0.152 175.063 174.900 0.019 0.000 1.009 162 G CA -0.394 44.724 45.100 0.030 0.000 0.703 162 G HN 0.489 nan 8.290 nan 0.000 0.479 163 K N 1.085 121.482 120.400 -0.004 0.000 2.144 163 K HA 0.564 4.885 4.320 0.002 0.000 0.270 163 K C 0.158 176.739 176.600 -0.031 0.000 1.005 163 K CA -0.750 55.515 56.287 -0.036 0.000 0.932 163 K CB 1.639 34.096 32.500 -0.071 0.000 1.021 163 K HN 0.112 nan 8.250 nan 0.000 0.462 164 I N 3.757 124.298 120.570 -0.050 0.000 2.471 164 I HA 0.090 4.261 4.170 0.002 0.000 0.286 164 I C -2.009 174.042 176.117 -0.110 0.000 1.079 164 I CA -3.147 58.128 61.300 -0.041 0.000 1.398 164 I CB 0.024 37.991 38.000 -0.054 0.000 1.403 164 I HN 0.178 nan 8.210 nan 0.000 0.530 165 P HA 0.127 nan 4.420 nan 0.000 0.263 165 P C -0.111 177.080 177.300 -0.183 0.000 1.601 165 P CA -0.146 62.824 63.100 -0.217 0.000 1.161 165 P CB -0.252 31.258 31.700 -0.316 0.000 1.730 166 T N -1.717 112.743 114.554 -0.156 0.000 2.923 166 T HA 0.270 4.621 4.350 0.002 0.000 0.281 166 T C 1.322 175.964 174.700 -0.096 0.000 0.995 166 T CA -0.727 61.298 62.100 -0.124 0.000 0.985 166 T CB 0.508 69.308 68.868 -0.114 0.000 1.114 166 T HN -0.086 nan 8.240 nan 0.000 0.548 167 V N 1.229 121.113 119.914 -0.050 0.000 2.252 167 V HA -0.179 3.942 4.120 0.002 0.000 0.249 167 V C 2.813 178.911 176.094 0.006 0.000 1.056 167 V CA 2.186 64.491 62.300 0.009 0.000 1.022 167 V CB -0.841 30.991 31.823 0.014 0.000 0.641 167 V HN 0.925 nan 8.190 nan 0.000 0.445 168 E N -0.531 119.649 120.200 -0.033 0.000 2.152 168 E HA -0.146 4.205 4.350 0.002 0.000 0.192 168 E C 1.998 178.561 176.600 -0.060 0.000 0.983 168 E CA 0.989 57.365 56.400 -0.041 0.000 0.818 168 E CB -0.231 29.438 29.700 -0.051 0.000 0.758 168 E HN 0.693 nan 8.360 nan 0.000 0.467 169 N N 0.693 119.341 118.700 -0.086 0.000 2.250 169 N HA -0.054 4.687 4.740 0.002 0.000 0.181 169 N C 0.549 175.975 175.510 -0.140 0.000 1.017 169 N CA 0.285 53.269 53.050 -0.111 0.000 0.866 169 N CB 0.313 38.725 38.487 -0.126 0.000 0.985 169 N HN -0.010 nan 8.380 nan 0.000 0.429 170 S N 0.446 116.045 115.700 -0.169 0.000 2.645 170 S HA 0.377 4.848 4.470 0.002 0.000 0.266 170 S C -0.152 174.317 174.600 -0.218 0.000 1.258 170 S CA -0.599 57.445 58.200 -0.259 0.000 0.990 170 S CB 1.948 64.913 63.200 -0.391 0.000 0.967 170 S HN 0.140 nan 8.310 nan 0.000 0.556 171 I N 0.939 121.305 120.570 -0.340 0.000 2.436 171 I HA 0.445 4.616 4.170 0.002 0.000 0.289 171 I C -1.613 174.193 176.117 -0.519 0.000 1.010 171 I CA -1.152 59.961 61.300 -0.311 0.000 1.098 171 I CB 0.865 38.641 38.000 -0.372 0.000 1.266 171 I HN 0.497 nan 8.210 nan 0.000 0.434 172 F N 6.667 126.367 119.950 -0.417 0.000 2.424 172 F HA 0.298 4.826 4.527 0.002 0.000 0.356 172 F C 1.430 177.037 175.800 -0.321 0.000 1.110 172 F CA -0.203 57.610 58.000 -0.313 0.000 1.161 172 F CB 0.378 39.229 39.000 -0.248 0.000 1.115 172 F HN 0.490 nan 8.300 nan 0.000 0.507 173 H N 3.589 122.686 119.070 0.044 0.000 2.451 173 H HA 0.245 4.802 4.556 0.002 0.000 0.294 173 H C 0.289 175.666 175.328 0.082 0.000 1.028 173 H CA 1.108 57.103 56.048 -0.088 0.000 1.349 173 H CB 0.417 29.999 29.762 -0.301 0.000 1.444 173 H HN 0.579 nan 8.280 nan 0.000 0.538 174 M N -1.956 117.847 119.600 0.338 0.000 2.860 174 M HA 0.512 4.993 4.480 0.002 0.000 0.270 174 M C -1.642 174.679 176.300 0.035 0.000 0.988 174 M CA -0.881 54.599 55.300 0.299 0.000 0.807 174 M CB 1.822 34.591 32.600 0.282 0.000 1.708 174 M HN -0.130 nan 8.290 nan 0.000 0.558 175 A N 1.755 124.409 122.820 -0.277 0.000 2.491 175 A HA 0.760 5.081 4.320 0.002 0.000 0.261 175 A C 0.124 177.491 177.584 -0.362 0.000 1.101 175 A CA 0.552 52.102 52.037 -0.811 0.000 0.772 175 A CB -0.672 18.067 19.000 -0.434 0.000 1.043 175 A HN 1.869 nan 8.150 nan 0.000 0.501 176 A N 3.040 125.683 122.820 -0.295 0.000 2.582 176 A HA 0.594 4.915 4.320 0.002 0.000 0.297 176 A C -0.195 177.353 177.584 -0.061 0.000 1.059 176 A CA -0.403 51.487 52.037 -0.245 0.000 0.705 176 A CB 0.547 19.454 19.000 -0.155 0.000 1.279 176 A HN 1.425 nan 8.150 nan 0.000 0.404 177 W N 1.212 122.507 121.300 -0.009 0.000 2.991 177 W HA 0.546 5.207 4.660 0.002 0.000 0.391 177 W C 0.054 176.587 176.519 0.023 0.000 1.054 177 W CA 0.277 57.622 57.345 -0.000 0.000 1.856 177 W CB 0.135 29.598 29.460 0.006 0.000 1.132 177 W HN 0.922 nan 8.180 nan 0.000 0.601 178 S N 0.352 116.136 115.700 0.139 0.000 2.543 178 S HA 0.715 5.186 4.470 0.002 0.000 0.273 178 S C -0.578 174.024 174.600 0.004 0.000 1.152 178 S CA 0.273 58.549 58.200 0.126 0.000 0.910 178 S CB 1.330 64.627 63.200 0.162 0.000 1.105 178 S HN 0.360 nan 8.310 nan 0.000 0.465 179 G N 1.340 110.157 108.800 0.029 0.000 2.619 179 G HA2 0.790 4.751 3.960 0.002 0.000 0.305 179 G HA3 0.790 4.751 3.960 0.002 0.000 0.305 179 G C -0.967 173.858 174.900 -0.124 0.000 1.330 179 G CA 0.111 45.207 45.100 -0.008 0.000 0.789 179 G HN 1.585 nan 8.290 nan 0.000 0.487 180 S N -2.049 113.576 115.700 -0.126 0.000 2.627 180 S HA 0.869 5.340 4.470 0.002 0.000 0.268 180 S C -1.491 173.013 174.600 -0.159 0.000 1.130 180 S CA 0.716 58.707 58.200 -0.349 0.000 0.819 180 S CB 1.051 64.046 63.200 -0.342 0.000 1.100 180 S HN 2.593 nan 8.310 nan 0.000 0.465 181 A N 0.628 123.347 122.820 -0.168 0.000 2.594 181 A HA 0.802 5.123 4.320 0.002 0.000 0.296 181 A C -0.554 177.055 177.584 0.042 0.000 1.061 181 A CA -0.187 51.720 52.037 -0.217 0.000 0.689 181 A CB 0.407 18.872 19.000 -0.891 0.000 1.280 181 A HN 2.205 nan 8.150 nan 0.000 0.406 182 c N 0.159 118.820 118.600 0.103 0.000 3.241 182 c HA 0.894 5.465 4.570 0.002 0.000 0.312 182 c C -0.725 173.319 174.090 -0.077 0.000 1.350 182 c CA -0.777 55.610 56.329 0.097 0.000 1.415 182 c CB 1.447 43.992 42.510 0.059 0.000 1.770 182 c HN 1.057 nan 8.230 nan 0.000 0.466 183 H N 1.482 120.321 119.070 -0.385 0.000 2.587 183 H HA 0.321 4.878 4.556 0.002 0.000 0.325 183 H C -0.244 174.949 175.328 -0.226 0.000 1.012 183 H CA 0.112 55.807 56.048 -0.588 0.000 1.213 183 H CB 1.743 30.850 29.762 -1.092 0.000 1.431 183 H HN 0.955 nan 8.280 nan 0.000 0.492 184 D N 2.511 122.890 120.400 -0.036 0.000 2.352 184 D HA 0.067 4.708 4.640 0.002 0.000 0.232 184 D C 1.458 177.964 176.300 0.343 0.000 1.055 184 D CA 0.602 54.692 54.000 0.150 0.000 0.891 184 D CB 0.031 40.941 40.800 0.185 0.000 0.897 184 D HN 0.836 nan 8.370 nan 0.000 0.529 185 G N 0.067 109.133 108.800 0.443 0.000 2.157 185 G HA2 -0.370 3.591 3.960 0.002 0.000 0.248 185 G HA3 -0.370 3.591 3.960 0.002 0.000 0.248 185 G C 1.044 176.091 174.900 0.245 0.000 0.979 185 G CA 0.305 45.599 45.100 0.323 0.000 0.650 185 G HN 0.510 nan 8.290 nan 0.000 0.529 186 R N -0.799 119.805 120.500 0.173 0.000 2.650 186 R HA 0.403 4.744 4.340 0.002 0.000 0.212 186 R C 0.244 176.454 176.300 -0.149 0.000 0.904 186 R CA 0.965 57.057 56.100 -0.013 0.000 1.021 186 R CB 0.658 30.843 30.300 -0.191 0.000 1.519 186 R HN 0.320 nan 8.270 nan 0.000 0.639 187 E N -1.444 118.479 120.200 -0.461 0.000 2.401 187 E HA 0.188 4.539 4.350 0.002 0.000 0.280 187 E C -2.001 174.076 176.600 -0.871 0.000 1.039 187 E CA -0.638 55.380 56.400 -0.636 0.000 0.814 187 E CB 0.541 29.845 29.700 -0.661 0.000 1.275 187 E HN 0.045 nan 8.360 nan 0.000 0.448 188 W N 1.351 122.294 121.300 -0.596 0.000 2.261 188 W HA 0.498 5.159 4.660 0.002 0.000 0.323 188 W C -0.066 176.194 176.519 -0.431 0.000 1.243 188 W CA -0.083 56.962 57.345 -0.500 0.000 1.210 188 W CB 1.824 31.039 29.460 -0.409 0.000 1.149 188 W HN 0.215 nan 8.180 nan 0.000 0.562 189 T N 3.743 118.246 114.554 -0.084 0.000 2.809 189 T HA 0.349 4.700 4.350 0.002 0.000 0.284 189 T C -1.319 173.260 174.700 -0.202 0.000 0.992 189 T CA -0.480 61.636 62.100 0.026 0.000 0.957 189 T CB 0.286 69.220 68.868 0.110 0.000 0.942 189 T HN 0.034 nan 8.240 nan 0.000 0.439 190 Y N 3.140 123.460 120.300 0.034 0.000 2.377 190 Y HA 0.641 5.192 4.550 0.002 0.000 0.339 190 Y C 0.085 175.960 175.900 -0.041 0.000 1.011 190 Y CA -1.592 56.471 58.100 -0.061 0.000 1.093 190 Y CB 1.016 39.398 38.460 -0.130 0.000 1.201 190 Y HN 0.344 nan 8.280 nan 0.000 0.455 191 I N 2.592 123.204 120.570 0.070 0.000 2.436 191 I HA 0.637 4.808 4.170 0.002 0.000 0.289 191 I C 0.238 176.358 176.117 0.005 0.000 1.010 191 I CA -0.776 60.533 61.300 0.016 0.000 1.098 191 I CB 1.372 39.345 38.000 -0.046 0.000 1.266 191 I HN 0.756 nan 8.210 nan 0.000 0.434 192 G N 4.564 113.352 108.800 -0.019 0.000 2.563 192 G HA2 0.683 4.644 3.960 0.002 0.000 0.302 192 G HA3 0.683 4.644 3.960 0.002 0.000 0.302 192 G C -1.702 173.083 174.900 -0.191 0.000 1.301 192 G CA -0.510 44.544 45.100 -0.076 0.000 0.965 192 G HN 0.280 nan 8.290 nan 0.000 0.480 193 V N 2.567 122.269 119.914 -0.352 0.000 2.482 193 V HA 0.568 4.689 4.120 0.002 0.000 0.295 193 V C -1.104 174.232 176.094 -1.263 0.000 1.026 193 V CA -0.655 61.281 62.300 -0.607 0.000 0.856 193 V CB 1.374 32.880 31.823 -0.528 0.000 1.001 193 V HN 1.035 nan 8.190 nan 0.000 0.424 194 D N 3.050 122.838 120.400 -1.020 0.000 2.812 194 D HA 0.859 5.500 4.640 0.002 0.000 0.318 194 D C 0.100 176.221 176.300 -0.298 0.000 1.234 194 D CA 0.047 53.408 54.000 -1.065 0.000 0.989 194 D CB 1.723 42.198 40.800 -0.542 0.000 1.442 194 D HN 1.172 nan 8.370 nan 0.000 0.537 195 G N -1.098 107.768 108.800 0.109 0.000 2.434 195 G HA2 0.171 4.132 3.960 0.002 0.000 0.671 195 G HA3 0.171 4.132 3.960 0.002 0.000 0.671 195 G C -3.003 172.085 174.900 0.313 0.000 1.280 195 G CA -0.581 44.613 45.100 0.156 0.000 0.975 195 G HN 0.672 nan 8.290 nan 0.000 0.510 196 P HA 0.317 nan 4.420 nan 0.000 0.275 196 P C 0.415 177.838 177.300 0.205 0.000 1.228 196 P CA -0.300 62.906 63.100 0.178 0.000 0.786 196 P CB 0.677 32.449 31.700 0.119 0.000 0.927 197 D N 1.626 122.103 120.400 0.128 0.000 2.133 197 D HA -0.194 4.447 4.640 0.002 0.000 0.192 197 D C 1.206 177.573 176.300 0.111 0.000 1.001 197 D CA 1.836 55.887 54.000 0.084 0.000 0.844 197 D CB -0.526 40.268 40.800 -0.010 0.000 0.944 197 D HN 0.589 nan 8.370 nan 0.000 0.447 198 N N -0.640 118.126 118.700 0.110 0.000 2.521 198 N HA -0.071 4.670 4.740 0.002 0.000 0.188 198 N C -0.163 175.489 175.510 0.235 0.000 1.146 198 N CA 0.479 53.617 53.050 0.147 0.000 0.893 198 N CB 0.452 39.008 38.487 0.115 0.000 0.975 198 N HN -0.124 nan 8.380 nan 0.000 0.451 199 D N -0.695 119.811 120.400 0.177 0.000 3.629 199 D HA 0.287 4.928 4.640 0.002 0.000 0.306 199 D C -0.441 175.922 176.300 0.105 0.000 1.431 199 D CA -0.279 53.818 54.000 0.162 0.000 0.748 199 D CB 0.146 41.069 40.800 0.206 0.000 1.315 199 D HN 0.339 nan 8.370 nan 0.000 0.667 200 A N 0.235 123.122 122.820 0.110 0.000 2.407 200 A HA 0.557 4.878 4.320 0.002 0.000 0.257 200 A C -0.079 177.480 177.584 -0.042 0.000 1.131 200 A CA 0.057 52.151 52.037 0.095 0.000 0.803 200 A CB 0.377 19.496 19.000 0.199 0.000 1.083 200 A HN 0.479 nan 8.150 nan 0.000 0.512 201 L N -1.040 120.098 121.223 -0.141 0.000 2.545 201 L HA 0.592 4.933 4.340 0.002 0.000 0.258 201 L C -1.206 175.549 176.870 -0.191 0.000 0.942 201 L CA -0.386 54.341 54.840 -0.188 0.000 0.855 201 L CB 1.916 43.827 42.059 -0.247 0.000 1.374 201 L HN 0.466 nan 8.230 nan 0.000 0.411 202 V N 4.166 124.013 119.914 -0.111 0.000 2.439 202 V HA 0.519 4.640 4.120 0.002 0.000 0.282 202 V C -0.324 175.739 176.094 -0.052 0.000 1.039 202 V CA -0.522 61.731 62.300 -0.080 0.000 0.913 202 V CB 1.518 33.336 31.823 -0.009 0.000 0.983 202 V HN 0.730 nan 8.190 nan 0.000 0.460 203 K N 5.597 125.972 120.400 -0.042 0.000 2.323 203 K HA 0.627 4.948 4.320 0.002 0.000 0.259 203 K C -1.444 175.188 176.600 0.053 0.000 0.947 203 K CA -0.725 55.576 56.287 0.024 0.000 0.819 203 K CB 2.274 34.809 32.500 0.058 0.000 1.109 203 K HN 0.345 nan 8.250 nan 0.000 0.429 204 I N 2.705 123.317 120.570 0.070 0.000 2.359 204 I HA 0.218 4.389 4.170 0.002 0.000 0.294 204 I C -0.222 175.947 176.117 0.086 0.000 0.987 204 I CA -0.307 61.035 61.300 0.069 0.000 1.225 204 I CB 1.325 39.352 38.000 0.044 0.000 1.366 204 I HN 0.490 nan 8.210 nan 0.000 0.466 205 K N 5.555 126.013 120.400 0.096 0.000 2.376 205 K HA 0.380 4.701 4.320 0.002 0.000 0.257 205 K C -1.731 175.015 176.600 0.242 0.000 0.939 205 K CA -0.593 55.711 56.287 0.027 0.000 0.809 205 K CB 0.910 33.300 32.500 -0.184 0.000 1.121 205 K HN 0.449 nan 8.250 nan 0.000 0.425 206 Y N 5.168 125.496 120.300 0.046 0.000 2.717 206 Y HA 0.411 4.963 4.550 0.002 0.000 0.329 206 Y C 0.618 176.590 175.900 0.119 0.000 1.017 206 Y CA 0.530 58.684 58.100 0.090 0.000 1.275 206 Y CB 0.548 39.039 38.460 0.051 0.000 1.109 206 Y HN 0.991 nan 8.280 nan 0.000 0.511 207 G N 4.373 113.225 108.800 0.086 0.000 2.536 207 G HA2 -0.398 3.563 3.960 0.002 0.000 0.277 207 G HA3 -0.398 3.563 3.960 0.002 0.000 0.277 207 G C 0.776 175.698 174.900 0.037 0.000 1.155 207 G CA 0.624 45.768 45.100 0.073 0.000 0.960 207 G HN 0.507 nan 8.290 nan 0.000 0.544 208 E N 1.180 121.377 120.200 -0.006 0.000 2.400 208 E HA 0.562 4.913 4.350 0.002 0.000 0.195 208 E C 1.353 177.915 176.600 -0.063 0.000 1.012 208 E CA 1.144 57.523 56.400 -0.036 0.000 0.875 208 E CB 0.087 29.795 29.700 0.013 0.000 0.859 208 E HN 1.001 nan 8.360 nan 0.000 0.498 209 A N 0.116 122.922 122.820 -0.024 0.000 2.301 209 A HA 0.404 4.725 4.320 0.002 0.000 0.312 209 A C -1.220 176.320 177.584 -0.073 0.000 1.182 209 A CA -0.443 51.610 52.037 0.027 0.000 0.826 209 A CB 0.167 19.232 19.000 0.108 0.000 1.134 209 A HN 0.187 nan 8.150 nan 0.000 0.501 210 Y N 1.842 122.196 120.300 0.090 0.000 2.486 210 Y HA 0.212 4.763 4.550 0.002 0.000 0.348 210 Y C 1.878 177.827 175.900 0.082 0.000 1.000 210 Y CA 0.805 58.953 58.100 0.081 0.000 1.253 210 Y CB 0.909 39.400 38.460 0.052 0.000 1.140 210 Y HN 0.828 nan 8.280 nan 0.000 0.526 211 T N -2.000 112.642 114.554 0.147 0.000 3.040 211 T HA 0.168 4.519 4.350 0.002 0.000 0.252 211 T C 0.238 174.990 174.700 0.088 0.000 1.064 211 T CA 0.557 62.724 62.100 0.112 0.000 1.110 211 T CB 0.392 69.313 68.868 0.088 0.000 0.921 211 T HN 0.492 nan 8.240 nan 0.000 0.480 212 D N -0.154 120.300 120.400 0.091 0.000 2.792 212 D HA 0.471 5.112 4.640 0.002 0.000 0.335 212 D C -1.487 174.857 176.300 0.072 0.000 1.353 212 D CA 0.066 54.111 54.000 0.073 0.000 0.839 212 D CB 1.704 42.535 40.800 0.051 0.000 1.396 212 D HN 0.405 nan 8.370 nan 0.000 0.479 213 T N -2.179 112.415 114.554 0.066 0.000 2.821 213 T HA 0.621 4.972 4.350 0.002 0.000 0.306 213 T C -1.681 173.079 174.700 0.100 0.000 1.313 213 T CA -0.693 61.429 62.100 0.036 0.000 1.012 213 T CB 1.457 70.291 68.868 -0.056 0.000 1.298 213 T HN 0.361 nan 8.240 nan 0.000 0.502 214 Y N 0.407 120.660 120.300 -0.078 0.000 2.421 214 Y HA 0.606 5.157 4.550 0.001 0.000 0.339 214 Y C -0.640 175.218 175.900 -0.070 0.000 0.996 214 Y CA -0.675 57.429 58.100 0.006 0.000 1.046 214 Y CB 1.633 40.103 38.460 0.017 0.000 1.226 214 Y HN 0.954 nan 8.280 nan 0.000 0.445 215 H N 1.145 120.047 119.070 -0.280 0.000 2.495 215 H HA 0.358 4.915 4.556 0.002 0.000 0.350 215 H C -0.301 174.994 175.328 -0.055 0.000 1.202 215 H CA -0.267 55.701 56.048 -0.134 0.000 1.322 215 H CB 1.392 31.056 29.762 -0.163 0.000 1.544 215 H HN 0.500 nan 8.280 nan 0.000 0.565 216 S N 1.641 117.334 115.700 -0.012 0.000 2.498 216 S HA -0.018 4.453 4.470 0.002 0.000 0.281 216 S C 0.570 174.975 174.600 -0.325 0.000 1.265 216 S CA -0.317 57.757 58.200 -0.210 0.000 1.071 216 S CB -0.140 62.887 63.200 -0.287 0.000 0.894 216 S HN 0.675 nan 8.310 nan 0.000 0.491 217 Y N 3.345 123.582 120.300 -0.106 0.000 2.479 217 Y HA 0.546 5.097 4.550 0.002 0.000 0.283 217 Y C 1.719 177.606 175.900 -0.022 0.000 1.109 217 Y CA 0.273 58.335 58.100 -0.063 0.000 1.239 217 Y CB -0.618 37.886 38.460 0.073 0.000 1.108 217 Y HN 0.649 nan 8.280 nan 0.000 0.548 218 A N -0.699 121.999 122.820 -0.203 0.000 2.348 218 A HA 0.189 4.510 4.320 0.002 0.000 0.224 218 A C 0.259 177.869 177.584 0.042 0.000 1.227 218 A CA 0.064 52.111 52.037 0.017 0.000 0.885 218 A CB -0.835 18.148 19.000 -0.029 0.000 0.933 218 A HN 0.611 nan 8.150 nan 0.000 0.506 219 H N -0.096 118.943 119.070 -0.051 0.000 2.713 219 H HA -0.153 4.404 4.556 0.002 0.000 0.311 219 H C -0.263 175.057 175.328 -0.014 0.000 1.175 219 H CA 1.240 57.279 56.048 -0.013 0.000 1.143 219 H CB -1.263 28.509 29.762 0.017 0.000 1.434 219 H HN 0.632 nan 8.280 nan 0.000 0.418 220 N N 0.650 119.347 118.700 -0.005 0.000 2.653 220 N HA 0.128 4.869 4.740 0.002 0.000 0.261 220 N C 0.021 175.526 175.510 -0.009 0.000 1.216 220 N CA -0.390 52.666 53.050 0.009 0.000 0.784 220 N CB 0.406 38.898 38.487 0.007 0.000 1.327 220 N HN 0.332 nan 8.380 nan 0.000 0.539 221 I N 1.696 122.290 120.570 0.040 0.000 6.400 221 I HA -0.329 3.842 4.170 0.002 0.000 0.126 221 I C 0.053 176.241 176.117 0.119 0.000 1.494 221 I CA 0.124 61.488 61.300 0.107 0.000 2.484 221 I CB -0.672 37.349 38.000 0.035 0.000 2.837 221 I HN 0.434 nan 8.210 nan 0.000 0.286 222 L N 7.401 128.684 121.223 0.101 0.000 2.584 222 L HA 0.207 4.548 4.340 0.002 0.000 0.272 222 L C 0.927 177.860 176.870 0.105 0.000 1.195 222 L CA 0.764 55.603 54.840 -0.002 0.000 0.920 222 L CB 0.135 42.164 42.059 -0.051 0.000 1.173 222 L HN 0.466 nan 8.230 nan 0.000 0.489 223 R N 2.486 123.022 120.500 0.059 0.000 2.930 223 R HA 0.796 5.137 4.340 0.002 0.000 0.257 223 R C -0.643 175.659 176.300 0.003 0.000 1.107 223 R CA -0.958 55.204 56.100 0.103 0.000 0.999 223 R CB 1.349 31.743 30.300 0.157 0.000 1.209 223 R HN 0.512 nan 8.270 nan 0.000 0.486 224 T N -1.248 113.306 114.554 -0.001 0.000 2.831 224 T HA 0.129 4.479 4.350 0.002 0.000 0.287 224 T C 0.788 175.450 174.700 -0.064 0.000 1.070 224 T CA -0.513 61.545 62.100 -0.070 0.000 1.010 224 T CB 1.846 70.651 68.868 -0.106 0.000 1.264 224 T HN 0.675 nan 8.240 nan 0.000 0.532 225 Q N 0.110 119.834 119.800 -0.126 0.000 2.142 225 Q HA -0.220 4.121 4.340 0.002 0.000 0.213 225 Q C 0.069 176.012 176.000 -0.095 0.000 1.004 225 Q CA 2.150 57.879 55.803 -0.123 0.000 0.883 225 Q CB -0.101 28.533 28.738 -0.175 0.000 0.939 225 Q HN 0.665 nan 8.270 nan 0.000 0.413 226 E N -1.344 118.755 120.200 -0.168 0.000 3.303 226 E HA -0.130 4.221 4.350 0.002 0.000 0.302 226 E C -1.278 175.084 176.600 -0.395 0.000 0.902 226 E CA 0.922 57.247 56.400 -0.125 0.000 1.042 226 E CB -1.436 28.364 29.700 0.166 0.000 1.528 226 E HN 0.464 nan 8.360 nan 0.000 0.424 227 S N -2.763 112.481 115.700 -0.760 0.000 2.611 227 S HA 0.820 5.291 4.470 0.002 0.000 0.268 227 S C -0.013 174.093 174.600 -0.824 0.000 1.156 227 S CA -0.746 56.904 58.200 -0.915 0.000 0.817 227 S CB 1.306 64.424 63.200 -0.136 0.000 1.122 227 S HN 0.794 nan 8.310 nan 0.000 0.466 228 A N 0.496 123.108 122.820 -0.347 0.000 2.587 228 A HA 0.441 4.762 4.320 0.002 0.000 0.233 228 A C 0.971 178.535 177.584 -0.033 0.000 1.049 228 A CA 0.184 52.204 52.037 -0.029 0.000 0.754 228 A CB -1.460 17.688 19.000 0.246 0.000 0.977 228 A HN 1.659 nan 8.150 nan 0.000 0.509 229 c N 1.099 119.693 118.600 -0.010 0.000 2.478 229 c HA 0.764 5.335 4.570 0.002 0.000 0.379 229 c C 0.158 174.304 174.090 0.093 0.000 1.470 229 c CA -1.208 55.133 56.329 0.019 0.000 2.066 229 c CB 0.098 42.605 42.510 -0.005 0.000 2.001 229 c HN 0.851 nan 8.230 nan 0.000 0.550 230 N N -0.939 117.834 118.700 0.123 0.000 2.480 230 N HA 0.511 5.252 4.740 0.002 0.000 0.289 230 N C -1.225 174.487 175.510 0.336 0.000 1.073 230 N CA -0.199 52.984 53.050 0.221 0.000 0.885 230 N CB 1.127 39.645 38.487 0.051 0.000 1.421 230 N HN 0.774 nan 8.380 nan 0.000 0.503 231 c N 1.616 120.396 118.600 0.301 0.000 2.351 231 c HA 0.722 5.293 4.570 0.002 0.000 0.359 231 c C 0.305 174.471 174.090 0.127 0.000 1.193 231 c CA -0.834 55.600 56.329 0.175 0.000 2.270 231 c CB -0.173 42.351 42.510 0.023 0.000 2.369 231 c HN 0.789 nan 8.230 nan 0.000 0.553 232 I N 0.687 121.227 120.570 -0.049 0.000 2.690 232 I HA 0.500 4.671 4.170 0.002 0.000 0.286 232 I C 0.527 176.352 176.117 -0.487 0.000 1.313 232 I CA 0.662 61.774 61.300 -0.314 0.000 1.070 232 I CB 0.862 38.830 38.000 -0.054 0.000 1.323 232 I HN 0.991 nan 8.210 nan 0.000 0.432 233 G N 4.620 112.820 108.800 -1.000 0.000 2.283 233 G HA2 -0.057 3.904 3.960 0.002 0.000 0.280 233 G HA3 -0.057 3.904 3.960 0.002 0.000 0.280 233 G C 1.129 175.445 174.900 -0.973 0.000 1.029 233 G CA 0.721 45.399 45.100 -0.704 0.000 0.840 233 G HN 2.225 nan 8.290 nan 0.000 0.505 234 G N -1.503 106.608 108.800 -1.150 0.000 2.176 234 G HA2 -0.225 3.736 3.960 0.002 0.000 0.253 234 G HA3 -0.225 3.736 3.960 0.002 0.000 0.253 234 G C -0.068 174.325 174.900 -0.846 0.000 0.979 234 G CA 0.579 44.630 45.100 -1.749 0.000 0.641 234 G HN 0.887 nan 8.290 nan 0.000 0.530 235 D N 0.746 120.850 120.400 -0.494 0.000 2.373 235 D HA 0.551 5.192 4.640 0.002 0.000 0.227 235 D C 0.217 176.423 176.300 -0.158 0.000 1.091 235 D CA -0.076 53.738 54.000 -0.309 0.000 0.840 235 D CB 0.962 41.663 40.800 -0.167 0.000 1.060 235 D HN 0.253 nan 8.370 nan 0.000 0.502 236 c N 3.140 121.603 118.600 -0.229 0.000 2.329 236 c HA 0.441 5.012 4.570 0.002 0.000 0.329 236 c C -0.307 173.683 174.090 -0.167 0.000 1.275 236 c CA -0.878 55.405 56.329 -0.076 0.000 1.726 236 c CB -0.714 41.753 42.510 -0.071 0.000 2.291 236 c HN 0.464 nan 8.230 nan 0.000 0.514 237 Y N 2.846 123.146 120.300 0.001 0.000 2.341 237 Y HA 0.695 5.245 4.550 0.001 0.000 0.337 237 Y C 0.017 175.953 175.900 0.061 0.000 1.014 237 Y CA -0.743 57.386 58.100 0.050 0.000 1.111 237 Y CB 1.241 39.729 38.460 0.046 0.000 1.194 237 Y HN 0.672 nan 8.280 nan 0.000 0.462 238 L N 4.303 125.617 121.223 0.153 0.000 2.464 238 L HA 0.586 4.927 4.340 0.002 0.000 0.266 238 L C -1.263 175.381 176.870 -0.377 0.000 0.965 238 L CA -0.815 53.988 54.840 -0.061 0.000 0.833 238 L CB 1.762 43.756 42.059 -0.108 0.000 1.296 238 L HN 0.682 nan 8.230 nan 0.000 0.405 239 M N 5.972 125.168 119.600 -0.674 0.000 2.235 239 M HA 0.528 5.009 4.480 0.002 0.000 0.351 239 M C -0.874 175.127 176.300 -0.500 0.000 1.178 239 M CA -0.229 54.424 55.300 -1.078 0.000 1.143 239 M CB 0.787 32.812 32.600 -0.959 0.000 1.530 239 M HN 0.833 nan 8.290 nan 0.000 0.461 240 I N 0.491 120.820 120.570 -0.402 0.000 3.174 240 I HA 0.790 4.961 4.170 0.002 0.000 0.313 240 I C -0.937 175.128 176.117 -0.087 0.000 1.155 240 I CA -0.699 60.479 61.300 -0.204 0.000 0.977 240 I CB 2.509 40.391 38.000 -0.197 0.000 1.248 240 I HN 0.641 nan 8.210 nan 0.000 0.453 241 T N 0.646 115.182 114.554 -0.030 0.000 3.012 241 T HA 0.347 4.698 4.350 0.002 0.000 0.330 241 T C -2.194 172.428 174.700 -0.130 0.000 1.321 241 T CA -0.345 61.766 62.100 0.017 0.000 1.067 241 T CB 1.823 70.687 68.868 -0.008 0.000 1.235 241 T HN 0.853 nan 8.240 nan 0.000 0.479 242 D N 0.917 121.155 120.400 -0.270 0.000 2.646 242 D HA 0.782 5.423 4.640 0.002 0.000 0.245 242 D C -0.131 176.047 176.300 -0.204 0.000 1.099 242 D CA 0.522 54.255 54.000 -0.446 0.000 0.849 242 D CB 1.886 41.976 40.800 -1.183 0.000 1.448 242 D HN 1.115 nan 8.370 nan 0.000 0.489 243 G N 0.657 109.376 108.800 -0.134 0.000 2.350 243 G HA2 0.250 4.211 3.960 0.002 0.000 0.305 243 G HA3 0.250 4.211 3.960 0.002 0.000 0.305 243 G C -0.977 173.885 174.900 -0.063 0.000 1.479 243 G CA -0.620 44.428 45.100 -0.087 0.000 0.949 243 G HN 0.364 nan 8.290 nan 0.000 0.651 244 S N -0.699 114.983 115.700 -0.030 0.000 2.579 244 S HA 0.515 4.986 4.470 0.002 0.000 0.275 244 S C 1.750 176.383 174.600 0.056 0.000 1.345 244 S CA 0.860 59.068 58.200 0.013 0.000 1.031 244 S CB 1.013 64.233 63.200 0.033 0.000 0.892 244 S HN 1.888 nan 8.310 nan 0.000 0.529 245 A N 3.243 126.111 122.820 0.079 0.000 1.929 245 A HA 0.053 4.374 4.320 0.002 0.000 0.216 245 A C 2.077 179.730 177.584 0.115 0.000 1.176 245 A CA 1.425 53.543 52.037 0.135 0.000 0.628 245 A CB -0.526 18.512 19.000 0.064 0.000 0.816 245 A HN 0.702 nan 8.150 nan 0.000 0.444 246 S N -1.223 114.499 115.700 0.038 0.000 2.556 246 S HA 0.371 4.842 4.470 0.002 0.000 0.216 246 S C 1.020 175.588 174.600 -0.055 0.000 0.970 246 S CA 0.283 58.458 58.200 -0.041 0.000 0.912 246 S CB 0.373 63.556 63.200 -0.028 0.000 0.790 246 S HN 0.762 nan 8.310 nan 0.000 0.504 247 G N 0.982 109.805 108.800 0.039 0.000 3.356 247 G HA2 0.516 4.476 3.960 0.002 0.000 0.178 247 G HA3 0.516 4.476 3.960 0.002 0.000 0.178 247 G C -0.624 174.390 174.900 0.189 0.000 1.130 247 G CA -0.506 44.653 45.100 0.098 0.000 0.800 247 G HN 0.169 nan 8.290 nan 0.000 0.669 248 I N 1.389 122.062 120.570 0.173 0.000 2.428 248 I HA 0.416 4.587 4.170 0.002 0.000 0.289 248 I C -0.224 175.854 176.117 -0.066 0.000 1.019 248 I CA 0.195 61.579 61.300 0.140 0.000 1.351 248 I CB 1.231 39.314 38.000 0.139 0.000 1.412 248 I HN 0.132 nan 8.210 nan 0.000 0.513 249 S N 5.862 121.438 115.700 -0.206 0.000 2.486 249 S HA 0.178 4.649 4.470 0.002 0.000 0.144 249 S C -0.318 174.230 174.600 -0.088 0.000 1.542 249 S CA -0.789 57.238 58.200 -0.288 0.000 1.262 249 S CB 0.253 62.983 63.200 -0.783 0.000 1.462 249 S HN 0.423 nan 8.310 nan 0.000 0.381 250 K N 1.592 122.027 120.400 0.058 0.000 2.412 250 K HA 0.195 4.516 4.320 0.002 0.000 0.284 250 K C 0.788 177.487 176.600 0.164 0.000 1.046 250 K CA -0.225 56.127 56.287 0.109 0.000 0.999 250 K CB -0.038 32.529 32.500 0.112 0.000 0.941 250 K HN 0.593 nan 8.250 nan 0.000 0.474 251 C N 2.303 121.675 119.300 0.121 0.000 2.403 251 C HA 0.605 5.066 4.460 0.002 0.000 0.361 251 C C 0.166 175.201 174.990 0.076 0.000 1.274 251 C CA -0.898 58.185 59.018 0.109 0.000 2.433 251 C CB 0.517 28.282 27.740 0.042 0.000 2.323 251 C HN 0.873 nan 8.230 nan 0.000 0.614 252 R N -0.428 120.069 120.500 -0.006 0.000 2.869 252 R HA 0.702 5.043 4.340 0.002 0.000 0.263 252 R C -1.918 174.301 176.300 -0.135 0.000 1.066 252 R CA -0.490 55.591 56.100 -0.032 0.000 0.960 252 R CB 1.531 31.735 30.300 -0.159 0.000 1.221 252 R HN 0.713 nan 8.270 nan 0.000 0.474 253 F N 1.117 121.022 119.950 -0.075 0.000 2.562 253 F HA 0.409 4.937 4.527 0.002 0.000 0.319 253 F C -0.586 175.164 175.800 -0.083 0.000 1.154 253 F CA -0.596 57.377 58.000 -0.045 0.000 0.931 253 F CB 1.562 40.583 39.000 0.035 0.000 1.198 253 F HN 0.043 nan 8.300 nan 0.000 0.444 254 L N 4.304 125.512 121.223 -0.025 0.000 2.275 254 L HA 0.440 4.781 4.340 0.002 0.000 0.288 254 L C -0.042 176.745 176.870 -0.138 0.000 1.046 254 L CA -0.749 54.029 54.840 -0.102 0.000 0.805 254 L CB 1.493 43.434 42.059 -0.197 0.000 1.193 254 L HN 0.499 nan 8.230 nan 0.000 0.426 255 K N 5.016 125.288 120.400 -0.213 0.000 2.267 255 K HA 0.512 4.833 4.320 0.002 0.000 0.282 255 K C -0.755 175.652 176.600 -0.322 0.000 1.078 255 K CA -0.315 55.689 56.287 -0.473 0.000 0.903 255 K CB 0.599 32.841 32.500 -0.430 0.000 1.111 255 K HN 0.498 nan 8.250 nan 0.000 0.475 256 I N 3.192 123.561 120.570 -0.336 0.000 2.648 256 I HA 0.507 4.678 4.170 0.002 0.000 0.304 256 I C -0.212 175.733 176.117 -0.288 0.000 1.009 256 I CA -1.156 59.998 61.300 -0.243 0.000 1.114 256 I CB 1.978 39.872 38.000 -0.178 0.000 1.293 256 I HN 0.540 nan 8.210 nan 0.000 0.449 257 R N 3.878 124.209 120.500 -0.282 0.000 2.523 257 R HA 0.173 4.514 4.340 0.002 0.000 0.278 257 R C -0.743 175.311 176.300 -0.409 0.000 1.150 257 R CA -0.232 55.659 56.100 -0.348 0.000 0.987 257 R CB 1.131 31.246 30.300 -0.309 0.000 1.232 257 R HN 0.800 nan 8.270 nan 0.000 0.424 258 E N 2.320 122.134 120.200 -0.644 0.000 2.883 258 E HA -0.270 4.081 4.350 0.002 0.000 0.271 258 E C 0.499 176.443 176.600 -1.094 0.000 1.049 258 E CA 1.230 56.920 56.400 -1.183 0.000 0.817 258 E CB -1.294 28.124 29.700 -0.470 0.000 1.407 258 E HN 1.186 nan 8.360 nan 0.000 0.434 259 G N 0.057 108.457 108.800 -0.666 0.000 2.175 259 G HA2 -0.330 3.631 3.960 0.002 0.000 0.244 259 G HA3 -0.330 3.631 3.960 0.002 0.000 0.244 259 G C 0.204 175.029 174.900 -0.124 0.000 0.982 259 G CA 0.372 45.324 45.100 -0.247 0.000 0.641 259 G HN 0.248 nan 8.290 nan 0.000 0.527 260 R N -0.212 120.195 120.500 -0.154 0.000 2.480 260 R HA 0.604 4.945 4.340 0.002 0.000 0.306 260 R C 0.288 176.540 176.300 -0.081 0.000 0.958 260 R CA -0.930 55.122 56.100 -0.079 0.000 0.861 260 R CB 1.344 31.607 30.300 -0.062 0.000 1.171 260 R HN 0.238 nan 8.270 nan 0.000 0.445 261 I N 4.984 125.534 120.570 -0.034 0.000 2.742 261 I HA -0.083 4.088 4.170 0.002 0.000 0.287 261 I C 1.503 177.600 176.117 -0.035 0.000 1.186 261 I CA 0.696 61.978 61.300 -0.029 0.000 1.417 261 I CB 0.307 38.339 38.000 0.054 0.000 1.377 261 I HN 0.701 nan 8.210 nan 0.000 0.556 262 I N 3.169 123.695 120.570 -0.072 0.000 4.082 262 I HA 0.402 4.573 4.170 0.002 0.000 0.337 262 I C 0.326 176.417 176.117 -0.043 0.000 1.352 262 I CA -0.173 61.090 61.300 -0.061 0.000 1.097 262 I CB 0.025 37.970 38.000 -0.092 0.000 1.048 262 I HN 0.618 nan 8.210 nan 0.000 0.393 263 K N 2.588 122.967 120.400 -0.034 0.000 2.801 263 K HA 0.171 4.492 4.320 0.002 0.000 0.287 263 K C -1.916 174.688 176.600 0.006 0.000 1.084 263 K CA -0.448 55.835 56.287 -0.007 0.000 0.901 263 K CB 1.350 33.840 32.500 -0.017 0.000 1.405 263 K HN 0.365 nan 8.250 nan 0.000 0.378 264 E N 4.656 124.881 120.200 0.042 0.000 2.165 264 E HA 0.443 4.794 4.350 0.002 0.000 0.266 264 E C -0.838 175.794 176.600 0.054 0.000 0.889 264 E CA -0.927 55.502 56.400 0.047 0.000 0.756 264 E CB 1.371 31.129 29.700 0.097 0.000 1.131 264 E HN 0.409 nan 8.360 nan 0.000 0.411 265 I N 3.837 124.459 120.570 0.087 0.000 2.315 265 I HA 0.171 4.342 4.170 0.002 0.000 0.291 265 I C -0.471 175.703 176.117 0.095 0.000 1.006 265 I CA -0.651 60.707 61.300 0.097 0.000 1.265 265 I CB 0.844 38.922 38.000 0.130 0.000 1.387 265 I HN 0.489 nan 8.210 nan 0.000 0.475 266 L N 9.248 130.502 121.223 0.051 0.000 2.255 266 L HA 0.420 4.761 4.340 0.002 0.000 0.289 266 L C -1.897 175.003 176.870 0.051 0.000 1.046 266 L CA -1.571 53.289 54.840 0.034 0.000 0.816 266 L CB 0.404 42.461 42.059 -0.003 0.000 1.197 266 L HN 0.404 nan 8.230 nan 0.000 0.427 267 P HA 0.161 nan 4.420 nan 0.000 0.269 267 P C -0.320 177.011 177.300 0.051 0.000 1.215 267 P CA -0.331 62.816 63.100 0.079 0.000 0.780 267 P CB 0.872 32.654 31.700 0.137 0.000 0.898 268 T N -2.576 112.003 114.554 0.041 0.000 2.841 268 T HA 0.707 5.058 4.350 0.002 0.000 0.276 268 T C 0.501 175.198 174.700 -0.006 0.000 1.003 268 T CA 0.068 62.177 62.100 0.016 0.000 0.995 268 T CB 1.003 69.876 68.868 0.009 0.000 1.260 268 T HN 0.799 nan 8.240 nan 0.000 0.581 269 G N 0.637 109.413 108.800 -0.041 0.000 2.584 269 G HA2 -0.153 3.807 3.960 0.002 0.000 0.229 269 G HA3 -0.153 3.807 3.960 0.002 0.000 0.229 269 G C -0.295 174.563 174.900 -0.071 0.000 1.320 269 G CA -0.183 44.859 45.100 -0.097 0.000 0.891 269 G HN 0.920 nan 8.290 nan 0.000 0.573 270 R N 0.720 121.160 120.500 -0.098 0.000 2.413 270 R HA 0.276 4.617 4.340 0.002 0.000 0.333 270 R C 1.127 177.436 176.300 0.014 0.000 1.074 270 R CA 0.820 56.889 56.100 -0.051 0.000 0.982 270 R CB -0.312 29.947 30.300 -0.068 0.000 0.981 270 R HN 1.553 nan 8.270 nan 0.000 0.452 271 V N 2.871 122.805 119.914 0.034 0.000 3.070 271 V HA 0.164 4.285 4.120 0.002 0.000 0.345 271 V C 1.302 177.459 176.094 0.105 0.000 1.403 271 V CA 0.013 62.359 62.300 0.076 0.000 1.155 271 V CB 0.449 32.309 31.823 0.063 0.000 1.140 271 V HN 0.713 nan 8.190 nan 0.000 0.505 272 E N 0.654 120.930 120.200 0.126 0.000 2.347 272 E HA -0.106 4.245 4.350 0.002 0.000 0.196 272 E C 0.245 177.056 176.600 0.351 0.000 1.008 272 E CA 0.973 57.495 56.400 0.204 0.000 0.852 272 E CB -0.059 29.717 29.700 0.127 0.000 0.783 272 E HN 0.875 nan 8.360 nan 0.000 0.505 273 H N -0.427 118.768 119.070 0.209 0.000 3.273 273 H HA 0.172 4.729 4.556 0.002 0.000 0.312 273 H C -1.467 173.927 175.328 0.111 0.000 1.301 273 H CA -0.263 55.878 56.048 0.154 0.000 1.578 273 H CB 0.999 30.834 29.762 0.121 0.000 2.161 273 H HN 0.018 nan 8.280 nan 0.000 0.399 274 T N 2.813 117.514 114.554 0.246 0.000 2.906 274 T HA 0.634 4.985 4.350 0.002 0.000 0.295 274 T C -0.806 173.993 174.700 0.164 0.000 1.075 274 T CA -0.956 61.264 62.100 0.201 0.000 1.005 274 T CB 2.744 71.703 68.868 0.151 0.000 1.136 274 T HN 0.731 nan 8.240 nan 0.000 0.498 275 E N -0.183 120.092 120.200 0.125 0.000 2.377 275 E HA 0.183 4.534 4.350 0.002 0.000 0.277 275 E C -1.314 175.318 176.600 0.053 0.000 1.190 275 E CA -0.950 55.498 56.400 0.080 0.000 0.917 275 E CB 0.063 29.839 29.700 0.127 0.000 1.296 275 E HN 0.631 nan 8.360 nan 0.000 0.417 276 E N -0.516 119.704 120.200 0.033 0.000 2.403 276 E HA -0.230 4.121 4.350 0.002 0.000 0.241 276 E C -0.568 176.038 176.600 0.010 0.000 1.201 276 E CA 0.935 57.348 56.400 0.022 0.000 0.721 276 E CB -1.962 27.740 29.700 0.003 0.000 1.245 276 E HN 0.495 nan 8.360 nan 0.000 0.392 277 c N 0.678 119.280 118.600 0.004 0.000 2.611 277 c HA 0.049 4.620 4.570 0.002 0.000 0.416 277 c C 1.325 175.448 174.090 0.055 0.000 1.366 277 c CA 0.301 56.649 56.329 0.032 0.000 1.761 277 c CB -0.056 42.473 42.510 0.031 0.000 2.619 277 c HN 0.245 nan 8.230 nan 0.000 0.606 278 T N 3.857 118.478 114.554 0.112 0.000 3.042 278 T HA 0.264 4.615 4.350 0.002 0.000 0.356 278 T C -0.034 174.811 174.700 0.242 0.000 1.233 278 T CA -0.259 61.950 62.100 0.181 0.000 1.038 278 T CB -0.139 68.879 68.868 0.250 0.000 1.089 278 T HN 0.784 nan 8.240 nan 0.000 0.531 279 c N 2.398 121.100 118.600 0.169 0.000 2.398 279 c HA 0.971 5.542 4.570 0.002 0.000 0.364 279 c C 1.220 175.382 174.090 0.120 0.000 1.219 279 c CA -0.467 55.956 56.329 0.157 0.000 2.312 279 c CB 0.506 43.089 42.510 0.122 0.000 2.428 279 c HN 1.021 nan 8.230 nan 0.000 0.564 280 G N 0.218 109.088 108.800 0.116 0.000 2.660 280 G HA2 0.618 4.579 3.960 0.002 0.000 0.290 280 G HA3 0.618 4.579 3.960 0.002 0.000 0.290 280 G C -1.686 173.189 174.900 -0.041 0.000 1.432 280 G CA -0.463 44.707 45.100 0.117 0.000 0.807 280 G HN 0.444 nan 8.290 nan 0.000 0.485 281 F N 1.547 121.450 119.950 -0.078 0.000 2.413 281 F HA 0.485 5.013 4.527 0.001 0.000 0.359 281 F C 1.427 176.878 175.800 -0.582 0.000 1.122 281 F CA 0.157 58.010 58.000 -0.245 0.000 1.160 281 F CB 1.995 40.929 39.000 -0.109 0.000 1.146 281 F HN 0.576 nan 8.300 nan 0.000 0.514 282 A N 2.592 125.059 122.820 -0.589 0.000 2.072 282 A HA 0.223 4.544 4.320 0.002 0.000 0.216 282 A C 0.841 178.345 177.584 -0.134 0.000 1.156 282 A CA 1.125 52.806 52.037 -0.593 0.000 0.701 282 A CB -0.192 18.620 19.000 -0.313 0.000 0.816 282 A HN 0.670 nan 8.150 nan 0.000 0.458 283 S N -2.794 112.901 115.700 -0.008 0.000 2.636 283 S HA 0.214 4.685 4.470 0.002 0.000 0.266 283 S C -0.081 174.584 174.600 0.108 0.000 1.147 283 S CA -0.074 58.148 58.200 0.037 0.000 0.815 283 S CB -0.274 62.934 63.200 0.014 0.000 1.119 283 S HN 0.229 nan 8.310 nan 0.000 0.470 284 N N 0.653 119.370 118.700 0.028 0.000 2.585 284 N HA -0.031 4.710 4.740 0.002 0.000 0.188 284 N C 1.318 176.882 175.510 0.089 0.000 1.102 284 N CA 0.970 54.027 53.050 0.011 0.000 0.920 284 N CB -0.131 38.347 38.487 -0.014 0.000 0.963 284 N HN 0.617 nan 8.380 nan 0.000 0.447 285 K N -0.633 119.821 120.400 0.091 0.000 2.521 285 K HA 0.097 4.418 4.320 0.002 0.000 0.213 285 K C -0.722 175.885 176.600 0.012 0.000 1.223 285 K CA 0.085 56.407 56.287 0.059 0.000 1.013 285 K CB 0.922 33.436 32.500 0.024 0.000 1.017 285 K HN -0.188 nan 8.250 nan 0.000 0.591 286 T N 1.887 116.454 114.554 0.022 0.000 2.881 286 T HA 0.522 4.873 4.350 0.002 0.000 0.290 286 T C -0.669 173.933 174.700 -0.164 0.000 1.000 286 T CA -0.522 61.526 62.100 -0.087 0.000 0.978 286 T CB 1.853 70.675 68.868 -0.078 0.000 0.997 286 T HN 0.086 nan 8.240 nan 0.000 0.443 287 I N 2.660 123.030 120.570 -0.332 0.000 2.406 287 I HA 0.391 4.562 4.170 0.002 0.000 0.290 287 I C 0.132 176.091 176.117 -0.264 0.000 0.999 287 I CA -0.714 60.313 61.300 -0.455 0.000 1.124 287 I CB 1.728 39.300 38.000 -0.713 0.000 1.289 287 I HN 0.544 nan 8.210 nan 0.000 0.441 288 E N 4.991 125.148 120.200 -0.071 0.000 2.221 288 E HA 0.608 4.959 4.350 0.002 0.000 0.268 288 E C -1.459 175.141 176.600 -0.001 0.000 0.933 288 E CA -0.767 55.619 56.400 -0.023 0.000 0.809 288 E CB 2.491 32.395 29.700 0.341 0.000 1.190 288 E HN 0.474 nan 8.360 nan 0.000 0.406 289 c N 1.684 120.036 118.600 -0.414 0.000 2.446 289 c HA 0.612 5.183 4.570 0.002 0.000 0.329 289 c C -0.028 173.711 174.090 -0.585 0.000 1.166 289 c CA -0.799 55.388 56.329 -0.236 0.000 1.341 289 c CB 0.676 43.182 42.510 -0.007 0.000 1.970 289 c HN 0.787 nan 8.230 nan 0.000 0.452 290 A N 2.365 124.974 122.820 -0.352 0.000 2.260 290 A HA 0.680 5.001 4.320 0.002 0.000 0.312 290 A C 0.096 177.669 177.584 -0.018 0.000 1.321 290 A CA -0.107 51.784 52.037 -0.242 0.000 0.928 290 A CB -0.103 18.797 19.000 -0.168 0.000 1.158 290 A HN 0.984 nan 8.150 nan 0.000 0.542 291 c N 1.249 119.854 118.600 0.009 0.000 2.768 291 c HA 0.804 5.375 4.570 0.002 0.000 0.411 291 c C 0.492 174.609 174.090 0.045 0.000 1.793 291 c CA -0.819 55.537 56.329 0.045 0.000 1.747 291 c CB 1.118 43.669 42.510 0.069 0.000 2.128 291 c HN 0.882 nan 8.230 nan 0.000 0.472 292 R N 1.247 121.775 120.500 0.047 0.000 2.561 292 R HA 0.374 4.715 4.340 0.002 0.000 0.297 292 R C -2.096 174.230 176.300 0.043 0.000 0.969 292 R CA -0.041 56.072 56.100 0.022 0.000 0.879 292 R CB 1.447 31.738 30.300 -0.015 0.000 1.178 292 R HN 0.875 nan 8.270 nan 0.000 0.445 293 D N 3.022 123.404 120.400 -0.029 0.000 2.453 293 D HA 0.107 4.748 4.640 0.002 0.000 0.238 293 D C 0.060 176.156 176.300 -0.340 0.000 1.088 293 D CA -0.294 53.612 54.000 -0.156 0.000 0.854 293 D CB 1.261 42.042 40.800 -0.032 0.000 1.076 293 D HN 0.663 nan 8.370 nan 0.000 0.533 294 N N 1.587 119.894 118.700 -0.655 0.000 2.494 294 N HA -0.087 4.654 4.740 0.002 0.000 0.182 294 N C 0.965 176.200 175.510 -0.458 0.000 1.076 294 N CA 1.044 53.821 53.050 -0.454 0.000 0.908 294 N CB 0.441 38.748 38.487 -0.300 0.000 0.967 294 N HN 0.305 nan 8.380 nan 0.000 0.449 295 S N -2.158 113.134 115.700 -0.681 0.000 2.663 295 S HA 0.135 4.606 4.470 0.002 0.000 0.247 295 S C 0.819 175.122 174.600 -0.496 0.000 1.074 295 S CA -0.417 57.426 58.200 -0.596 0.000 0.955 295 S CB -0.194 62.534 63.200 -0.786 0.000 0.901 295 S HN 0.172 nan 8.310 nan 0.000 0.505 296 Y N 2.172 122.421 120.300 -0.086 0.000 2.507 296 Y HA 0.545 5.096 4.550 0.002 0.000 0.263 296 Y C 1.147 177.028 175.900 -0.031 0.000 1.093 296 Y CA -0.053 58.023 58.100 -0.041 0.000 1.285 296 Y CB 0.240 38.692 38.460 -0.013 0.000 1.115 296 Y HN 0.361 nan 8.280 nan 0.000 0.533 297 T N -1.561 113.044 114.554 0.085 0.000 2.840 297 T HA 0.617 4.968 4.350 0.002 0.000 0.317 297 T C 0.148 174.855 174.700 0.011 0.000 1.401 297 T CA -0.048 62.086 62.100 0.057 0.000 1.028 297 T CB 1.215 70.103 68.868 0.034 0.000 1.317 297 T HN -0.037 nan 8.240 nan 0.000 0.495 298 A N 1.912 124.712 122.820 -0.033 0.000 2.218 298 A HA 0.342 4.663 4.320 0.002 0.000 0.209 298 A C 0.979 178.489 177.584 -0.125 0.000 1.168 298 A CA 0.450 52.413 52.037 -0.123 0.000 0.804 298 A CB -0.213 18.604 19.000 -0.306 0.000 0.834 298 A HN 0.641 nan 8.150 nan 0.000 0.482 299 K N 0.348 120.683 120.400 -0.109 0.000 2.168 299 K HA 0.300 4.621 4.320 0.002 0.000 0.258 299 K C -0.229 176.374 176.600 0.005 0.000 1.010 299 K CA -0.302 55.963 56.287 -0.037 0.000 0.929 299 K CB 0.509 32.993 32.500 -0.027 0.000 0.998 299 K HN 0.210 nan 8.250 nan 0.000 0.479 300 R N 2.797 123.316 120.500 0.030 0.000 2.229 300 R HA 0.238 4.579 4.340 0.002 0.000 0.332 300 R C -2.410 173.969 176.300 0.131 0.000 0.989 300 R CA -2.049 54.088 56.100 0.061 0.000 0.842 300 R CB 1.148 31.478 30.300 0.051 0.000 1.119 300 R HN 0.367 nan 8.270 nan 0.000 0.456 301 P HA -0.069 nan 4.420 nan 0.000 0.265 301 P C -1.027 176.428 177.300 0.259 0.000 1.193 301 P CA 0.353 63.561 63.100 0.180 0.000 0.765 301 P CB 0.313 32.104 31.700 0.152 0.000 0.823 302 F N 4.022 124.102 119.950 0.217 0.000 2.449 302 F HA 0.366 4.894 4.527 0.001 0.000 0.342 302 F C -0.622 175.425 175.800 0.412 0.000 1.127 302 F CA -0.658 57.503 58.000 0.269 0.000 0.975 302 F CB 1.110 40.294 39.000 0.306 0.000 1.146 302 F HN -0.016 nan 8.300 nan 0.000 0.444 303 V N 5.577 125.460 119.914 -0.052 0.000 2.472 303 V HA 0.436 4.557 4.120 0.002 0.000 0.290 303 V C -0.563 175.464 176.094 -0.113 0.000 1.037 303 V CA -0.975 61.363 62.300 0.063 0.000 0.908 303 V CB 1.642 33.483 31.823 0.031 0.000 0.985 303 V HN 0.575 nan 8.190 nan 0.000 0.454 304 K N 4.651 125.052 120.400 0.002 0.000 2.572 304 K HA 0.509 4.830 4.320 0.002 0.000 0.244 304 K C -1.219 175.281 176.600 -0.167 0.000 0.965 304 K CA -0.492 55.705 56.287 -0.150 0.000 0.943 304 K CB 2.182 34.500 32.500 -0.304 0.000 1.154 304 K HN 0.558 nan 8.250 nan 0.000 0.447 305 L N 3.517 124.558 121.223 -0.303 0.000 2.264 305 L HA 0.273 4.614 4.340 0.002 0.000 0.289 305 L C -0.273 176.407 176.870 -0.316 0.000 1.044 305 L CA -0.473 54.130 54.840 -0.394 0.000 0.807 305 L CB 0.668 42.322 42.059 -0.676 0.000 1.192 305 L HN 0.565 nan 8.230 nan 0.000 0.425 306 N N 4.417 122.987 118.700 -0.217 0.000 2.437 306 N HA 0.058 4.799 4.740 0.002 0.000 0.243 306 N C 0.771 176.178 175.510 -0.171 0.000 1.041 306 N CA -0.254 52.705 53.050 -0.152 0.000 0.940 306 N CB 1.678 40.121 38.487 -0.073 0.000 1.133 306 N HN 0.551 nan 8.380 nan 0.000 0.506 307 V N 3.720 123.506 119.914 -0.213 0.000 2.490 307 V HA -0.180 3.941 4.120 0.002 0.000 0.250 307 V C 2.252 178.342 176.094 -0.006 0.000 1.061 307 V CA 1.488 63.673 62.300 -0.192 0.000 1.064 307 V CB -0.445 31.300 31.823 -0.129 0.000 0.670 307 V HN 0.680 nan 8.190 nan 0.000 0.461 308 E N 0.624 120.821 120.200 -0.006 0.000 2.017 308 E HA -0.209 4.142 4.350 0.002 0.000 0.193 308 E C 2.234 178.849 176.600 0.026 0.000 0.997 308 E CA 2.098 58.511 56.400 0.021 0.000 0.804 308 E CB -0.167 29.540 29.700 0.012 0.000 0.757 308 E HN 0.775 nan 8.360 nan 0.000 0.448 309 T N -2.162 112.398 114.554 0.011 0.000 3.086 309 T HA 0.033 4.384 4.350 0.002 0.000 0.250 309 T C 0.230 174.945 174.700 0.024 0.000 1.074 309 T CA 0.023 62.134 62.100 0.018 0.000 0.988 309 T CB 0.228 69.103 68.868 0.012 0.000 0.988 309 T HN 0.012 nan 8.240 nan 0.000 0.530 310 D N 2.545 122.961 120.400 0.027 0.000 2.697 310 D HA -0.129 4.512 4.640 0.002 0.000 0.238 310 D C -0.072 176.244 176.300 0.027 0.000 1.152 310 D CA 1.528 55.563 54.000 0.058 0.000 0.666 310 D CB -1.179 39.689 40.800 0.114 0.000 1.037 310 D HN 0.816 nan 8.370 nan 0.000 0.423 311 T N -2.893 111.651 114.554 -0.017 0.000 2.906 311 T HA 0.806 5.157 4.350 0.002 0.000 0.295 311 T C -0.641 174.023 174.700 -0.059 0.000 1.061 311 T CA -0.297 61.794 62.100 -0.016 0.000 1.000 311 T CB 2.818 71.688 68.868 0.004 0.000 1.103 311 T HN 0.336 nan 8.240 nan 0.000 0.486 312 A N 1.343 124.139 122.820 -0.041 0.000 2.488 312 A HA 0.777 5.098 4.320 0.002 0.000 0.298 312 A C -0.739 176.870 177.584 0.042 0.000 1.044 312 A CA -0.765 51.237 52.037 -0.059 0.000 0.693 312 A CB 1.715 20.587 19.000 -0.213 0.000 1.272 312 A HN 1.013 nan 8.150 nan 0.000 0.402 313 E N 1.596 121.877 120.200 0.135 0.000 2.299 313 E HA 0.784 5.135 4.350 0.002 0.000 0.265 313 E C -1.601 175.162 176.600 0.272 0.000 0.911 313 E CA -0.630 55.870 56.400 0.165 0.000 0.789 313 E CB 1.682 31.492 29.700 0.183 0.000 1.246 313 E HN 0.580 nan 8.360 nan 0.000 0.427 314 I N 1.948 122.580 120.570 0.103 0.000 2.647 314 I HA 0.522 4.693 4.170 0.002 0.000 0.295 314 I C -0.464 175.523 176.117 -0.218 0.000 1.078 314 I CA -0.690 60.692 61.300 0.137 0.000 1.048 314 I CB 1.905 39.987 38.000 0.137 0.000 1.239 314 I HN 0.370 nan 8.210 nan 0.000 0.421 315 R N 4.285 124.611 120.500 -0.291 0.000 2.680 315 R HA 0.515 4.856 4.340 0.002 0.000 0.269 315 R C -1.680 174.537 176.300 -0.139 0.000 1.026 315 R CA -1.148 54.596 56.100 -0.593 0.000 0.889 315 R CB 1.847 31.182 30.300 -1.608 0.000 1.241 315 R HN 0.265 nan 8.270 nan 0.000 0.463 316 L N 1.676 122.850 121.223 -0.081 0.000 2.452 316 L HA 0.319 4.660 4.340 0.002 0.000 0.267 316 L C 0.893 177.825 176.870 0.105 0.000 1.188 316 L CA 0.516 55.388 54.840 0.052 0.000 0.821 316 L CB 0.204 42.269 42.059 0.010 0.000 1.102 316 L HN 0.462 nan 8.230 nan 0.000 0.470 317 M N 1.308 120.969 119.600 0.101 0.000 2.219 317 M HA 0.005 4.486 4.480 0.002 0.000 0.353 317 M C 0.911 177.202 176.300 -0.015 0.000 1.304 317 M CA 0.042 55.343 55.300 0.001 0.000 1.115 317 M CB 0.668 33.219 32.600 -0.082 0.000 1.664 317 M HN 0.762 nan 8.290 nan 0.000 0.459 318 c N 2.409 120.986 118.600 -0.039 0.000 2.514 318 c HA 0.012 4.583 4.570 0.002 0.000 0.271 318 c C 1.621 175.682 174.090 -0.048 0.000 1.399 318 c CA 0.387 56.702 56.329 -0.024 0.000 1.765 318 c CB -0.585 41.913 42.510 -0.021 0.000 1.893 318 c HN 0.892 nan 8.230 nan 0.000 0.531 319 T N 0.543 115.024 114.554 -0.121 0.000 2.937 319 T HA 0.011 4.362 4.350 0.002 0.000 0.316 319 T C 1.130 175.693 174.700 -0.227 0.000 1.079 319 T CA 0.399 62.386 62.100 -0.188 0.000 1.131 319 T CB 0.474 69.169 68.868 -0.288 0.000 1.000 319 T HN 0.678 nan 8.240 nan 0.000 0.549 320 K N 2.104 122.304 120.400 -0.332 0.000 2.432 320 K HA 0.043 4.364 4.320 0.002 0.000 0.196 320 K C 0.760 176.752 176.600 -1.013 0.000 1.038 320 K CA 0.428 56.353 56.287 -0.605 0.000 0.986 320 K CB 0.051 32.329 32.500 -0.371 0.000 0.782 320 K HN 0.459 nan 8.250 nan 0.000 0.485 321 T N 2.727 116.875 114.554 -0.677 0.000 3.945 321 T HA 0.121 4.472 4.350 0.002 0.000 0.306 321 T C -0.670 173.700 174.700 -0.550 0.000 1.475 321 T CA -0.524 61.174 62.100 -0.669 0.000 1.177 321 T CB -0.651 67.810 68.868 -0.678 0.000 1.272 321 T HN 0.029 nan 8.240 nan 0.000 0.930 322 Y N 1.464 121.603 120.300 -0.268 0.000 2.805 322 Y HA 0.004 4.555 4.550 0.002 0.000 0.331 322 Y C 1.316 177.072 175.900 -0.240 0.000 1.241 322 Y CA -0.965 56.997 58.100 -0.231 0.000 1.546 322 Y CB -0.224 38.116 38.460 -0.199 0.000 1.248 322 Y HN 0.450 nan 8.280 nan 0.000 0.559 323 L N 1.068 122.254 121.223 -0.062 0.000 2.554 323 L HA 0.113 4.454 4.340 0.002 0.000 0.225 323 L C 0.857 177.702 176.870 -0.041 0.000 1.104 323 L CA 0.066 54.858 54.840 -0.080 0.000 0.866 323 L CB -0.049 41.954 42.059 -0.093 0.000 1.047 323 L HN 0.545 nan 8.230 nan 0.000 0.468 324 D N 0.030 120.404 120.400 -0.044 0.000 2.414 324 D HA 0.260 4.901 4.640 0.002 0.000 0.259 324 D C -0.334 175.911 176.300 -0.090 0.000 1.269 324 D CA 0.349 54.312 54.000 -0.062 0.000 1.028 324 D CB 1.067 41.827 40.800 -0.067 0.000 1.093 324 D HN -0.190 nan 8.370 nan 0.000 0.545 325 T N 1.282 115.775 114.554 -0.101 0.000 3.172 325 T HA 0.417 4.768 4.350 0.002 0.000 0.320 325 T C -2.629 172.009 174.700 -0.104 0.000 1.085 325 T CA -0.915 61.111 62.100 -0.124 0.000 1.052 325 T CB 2.044 70.844 68.868 -0.112 0.000 1.107 325 T HN 0.174 nan 8.240 nan 0.000 0.458 326 P HA 0.594 nan 4.420 nan 0.000 0.276 326 P C -0.599 176.464 177.300 -0.396 0.000 1.261 326 P CA -0.767 62.206 63.100 -0.211 0.000 0.800 326 P CB 0.747 32.374 31.700 -0.121 0.000 1.066 327 R N -0.540 119.573 120.500 -0.645 0.000 2.752 327 R HA 0.712 5.053 4.340 0.002 0.000 0.271 327 R C -3.117 172.587 176.300 -0.993 0.000 1.026 327 R CA -1.931 53.691 56.100 -0.795 0.000 0.901 327 R CB 0.963 31.073 30.300 -0.317 0.000 1.243 327 R HN 0.183 nan 8.270 nan 0.000 0.463 328 P HA 0.267 nan 4.420 nan 0.000 0.289 328 P C -1.059 176.201 177.300 -0.065 0.000 1.300 328 P CA -0.519 62.349 63.100 -0.387 0.000 0.828 328 P CB 0.466 32.134 31.700 -0.052 0.000 1.235 329 D N 0.238 120.640 120.400 0.003 0.000 2.601 329 D HA -0.024 4.617 4.640 0.002 0.000 0.229 329 D C 0.016 176.363 176.300 0.079 0.000 1.140 329 D CA 1.005 55.019 54.000 0.022 0.000 0.862 329 D CB -0.304 40.514 40.800 0.029 0.000 1.192 329 D HN 0.204 nan 8.370 nan 0.000 0.480 330 D N 0.686 121.046 120.400 -0.067 0.000 2.493 330 D HA 0.276 4.917 4.640 0.002 0.000 0.240 330 D C 1.531 177.691 176.300 -0.235 0.000 1.142 330 D CA 1.012 54.825 54.000 -0.312 0.000 0.872 330 D CB 0.842 41.441 40.800 -0.336 0.000 1.173 330 D HN 0.595 nan 8.370 nan 0.000 0.467 331 G N 2.024 110.599 108.800 -0.376 0.000 2.179 331 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 331 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 331 G C 1.033 176.009 174.900 0.126 0.000 0.977 331 G CA 0.806 45.857 45.100 -0.083 0.000 0.641 331 G HN 0.602 nan 8.290 nan 0.000 0.533 332 S N -0.654 115.191 115.700 0.243 0.000 2.603 332 S HA 0.381 4.852 4.470 0.002 0.000 0.220 332 S C 0.978 175.673 174.600 0.159 0.000 0.967 332 S CA 0.269 58.574 58.200 0.175 0.000 0.920 332 S CB -0.074 63.219 63.200 0.156 0.000 0.773 332 S HN 0.536 nan 8.310 nan 0.000 0.529 333 I N 2.899 123.595 120.570 0.210 0.000 2.276 333 I HA 0.376 4.547 4.170 0.002 0.000 0.290 333 I C 0.877 177.041 176.117 0.077 0.000 1.109 333 I CA -0.579 60.765 61.300 0.074 0.000 1.229 333 I CB 0.276 38.226 38.000 -0.083 0.000 1.452 333 I HN 0.258 nan 8.210 nan 0.000 0.497 334 A N 4.722 127.573 122.820 0.051 0.000 2.409 334 A HA 0.702 5.023 4.320 0.002 0.000 0.246 334 A C 0.867 178.462 177.584 0.018 0.000 1.099 334 A CA 0.706 52.763 52.037 0.033 0.000 0.789 334 A CB -0.040 18.973 19.000 0.023 0.000 1.053 334 A HN 0.968 nan 8.150 nan 0.000 0.503 335 G N -0.500 108.306 108.800 0.010 0.000 2.610 335 G HA2 0.145 4.106 3.960 0.002 0.000 0.304 335 G HA3 0.145 4.106 3.960 0.002 0.000 0.304 335 G C -2.812 172.088 174.900 0.001 0.000 1.309 335 G CA -0.238 44.862 45.100 0.000 0.000 0.906 335 G HN 1.085 nan 8.290 nan 0.000 0.521 336 P HA 0.502 nan 4.420 nan 0.000 0.281 336 P C 1.400 178.694 177.300 -0.010 0.000 1.281 336 P CA 0.023 63.117 63.100 -0.010 0.000 0.811 336 P CB 0.926 32.615 31.700 -0.017 0.000 1.154 337 c N 0.506 119.099 118.600 -0.012 0.000 2.326 337 c HA -0.203 4.368 4.570 0.002 0.000 0.269 337 c C 2.581 176.656 174.090 -0.024 0.000 1.140 337 c CA 1.836 58.157 56.329 -0.013 0.000 1.798 337 c CB -1.500 40.999 42.510 -0.018 0.000 2.053 337 c HN 0.712 nan 8.230 nan 0.000 0.438 338 E N 1.097 121.271 120.200 -0.044 0.000 2.331 338 E HA -0.097 4.254 4.350 0.002 0.000 0.199 338 E C 0.829 177.402 176.600 -0.044 0.000 1.008 338 E CA 0.637 57.002 56.400 -0.058 0.000 0.843 338 E CB -0.637 29.018 29.700 -0.074 0.000 0.761 338 E HN 0.527 nan 8.360 nan 0.000 0.507 339 S N 1.781 117.462 115.700 -0.032 0.000 2.596 339 S HA 0.008 4.479 4.470 0.002 0.000 0.298 339 S C 0.811 175.393 174.600 -0.031 0.000 1.255 339 S CA -0.100 58.082 58.200 -0.029 0.000 1.083 339 S CB 0.106 63.295 63.200 -0.018 0.000 0.837 339 S HN 0.327 nan 8.310 nan 0.000 0.499 340 N N 2.379 121.062 118.700 -0.030 0.000 2.354 340 N HA 0.070 4.811 4.740 0.002 0.000 0.179 340 N C 1.179 176.678 175.510 -0.018 0.000 1.021 340 N CA 0.239 53.281 53.050 -0.015 0.000 0.887 340 N CB -0.002 38.487 38.487 0.002 0.000 0.974 340 N HN 0.827 nan 8.380 nan 0.000 0.437 341 G N 1.288 110.075 108.800 -0.023 0.000 2.598 341 G HA2 -0.251 3.710 3.960 0.002 0.000 0.244 341 G HA3 -0.251 3.710 3.960 0.002 0.000 0.244 341 G C -0.851 174.041 174.900 -0.013 0.000 1.302 341 G CA -0.430 44.661 45.100 -0.015 0.000 0.903 341 G HN 0.194 nan 8.290 nan 0.000 0.575 342 D N 0.328 120.716 120.400 -0.021 0.000 2.368 342 D HA 0.286 4.927 4.640 0.002 0.000 0.240 342 D C 1.705 177.931 176.300 -0.123 0.000 1.169 342 D CA -0.051 53.840 54.000 -0.183 0.000 0.906 342 D CB 0.804 41.297 40.800 -0.512 0.000 1.187 342 D HN 0.493 nan 8.370 nan 0.000 0.435 343 K N 0.384 120.679 120.400 -0.175 0.000 1.985 343 K HA -0.150 4.171 4.320 0.002 0.000 0.210 343 K C 0.049 176.665 176.600 0.026 0.000 1.047 343 K CA 0.746 56.999 56.287 -0.057 0.000 0.932 343 K CB -0.093 32.360 32.500 -0.078 0.000 0.716 343 K HN 0.568 nan 8.250 nan 0.000 0.439 344 W N 0.562 121.820 121.300 -0.071 0.000 5.822 344 W HA -0.178 4.483 4.660 0.001 0.000 0.422 344 W C -0.691 175.771 176.519 -0.095 0.000 1.673 344 W CA -0.816 56.480 57.345 -0.082 0.000 0.989 344 W CB -1.489 27.912 29.460 -0.098 0.000 2.899 344 W HN 0.101 nan 8.180 nan 0.000 1.375 345 L N 2.041 123.298 121.223 0.058 0.000 2.737 345 L HA 0.332 4.673 4.340 0.002 0.000 0.275 345 L C 1.110 177.983 176.870 0.004 0.000 1.179 345 L CA 2.294 57.128 54.840 -0.009 0.000 0.970 345 L CB -0.526 41.510 42.059 -0.040 0.000 1.268 345 L HN 0.435 nan 8.230 nan 0.000 0.485 346 G N 2.265 111.039 108.800 -0.043 0.000 2.343 346 G HA2 0.514 4.475 3.960 0.002 0.000 0.465 346 G HA3 0.514 4.475 3.960 0.002 0.000 0.465 346 G C -0.588 174.276 174.900 -0.059 0.000 1.282 346 G CA -0.238 44.837 45.100 -0.042 0.000 0.996 346 G HN 1.268 nan 8.290 nan 0.000 0.521 347 G N -1.436 107.332 108.800 -0.053 0.000 2.428 347 G HA2 0.778 4.739 3.960 0.002 0.000 0.305 347 G HA3 0.778 4.739 3.960 0.002 0.000 0.305 347 G C -1.537 173.328 174.900 -0.060 0.000 1.260 347 G CA 0.341 45.402 45.100 -0.065 0.000 0.853 347 G HN 1.984 nan 8.290 nan 0.000 0.480 348 I N -0.779 119.736 120.570 -0.092 0.000 2.793 348 I HA 0.417 4.588 4.170 0.002 0.000 0.295 348 I C -1.127 174.823 176.117 -0.279 0.000 1.610 348 I CA -0.884 60.317 61.300 -0.166 0.000 0.986 348 I CB 2.088 40.028 38.000 -0.100 0.000 1.402 348 I HN 0.564 nan 8.210 nan 0.000 0.500 349 K N 3.234 123.239 120.400 -0.659 0.000 2.368 349 K HA 0.472 4.793 4.320 0.002 0.000 0.282 349 K C -0.287 176.204 176.600 -0.183 0.000 1.035 349 K CA 0.048 56.056 56.287 -0.465 0.000 0.973 349 K CB 1.061 33.131 32.500 -0.717 0.000 0.957 349 K HN 0.766 nan 8.250 nan 0.000 0.474 350 G N 1.736 110.525 108.800 -0.019 0.000 2.420 350 G HA2 0.499 4.460 3.960 0.002 0.000 0.331 350 G HA3 0.499 4.460 3.960 0.002 0.000 0.331 350 G C -0.399 174.602 174.900 0.168 0.000 1.168 350 G CA -0.816 44.331 45.100 0.079 0.000 0.936 350 G HN 0.684 nan 8.290 nan 0.000 0.479 351 G N -0.838 108.066 108.800 0.173 0.000 2.503 351 G HA2 0.554 4.515 3.960 0.002 0.000 0.257 351 G HA3 0.554 4.515 3.960 0.002 0.000 0.257 351 G C -1.170 173.892 174.900 0.269 0.000 1.214 351 G CA -0.204 45.004 45.100 0.180 0.000 0.839 351 G HN 1.025 nan 8.290 nan 0.000 0.559 352 F N 1.324 121.288 119.950 0.023 0.000 2.660 352 F HA 0.545 5.073 4.527 0.001 0.000 0.320 352 F C -1.576 174.151 175.800 -0.121 0.000 1.099 352 F CA -1.075 56.864 58.000 -0.101 0.000 1.061 352 F CB 1.029 40.003 39.000 -0.044 0.000 1.300 352 F HN 0.706 nan 8.300 nan 0.000 0.479 353 V N 4.854 124.179 119.914 -0.982 0.000 3.120 353 V HA 0.546 4.667 4.120 0.002 0.000 0.303 353 V C -1.599 174.048 176.094 -0.745 0.000 1.238 353 V CA -0.537 61.258 62.300 -0.841 0.000 1.008 353 V CB 2.433 34.087 31.823 -0.281 0.000 1.064 353 V HN 0.941 nan 8.190 nan 0.000 0.434 354 H N 2.889 121.754 119.070 -0.342 0.000 2.472 354 H HA 0.614 5.171 4.556 0.002 0.000 0.335 354 H C -0.307 175.065 175.328 0.074 0.000 1.136 354 H CA -0.172 55.823 56.048 -0.088 0.000 1.264 354 H CB 1.312 31.045 29.762 -0.048 0.000 1.486 354 H HN 0.615 nan 8.280 nan 0.000 0.517 355 Q N 2.859 122.838 119.800 0.298 0.000 2.558 355 Q HA 0.256 4.597 4.340 0.002 0.000 0.252 355 Q C -0.971 175.177 176.000 0.247 0.000 1.015 355 Q CA -0.846 55.133 55.803 0.292 0.000 0.720 355 Q CB 0.392 29.424 28.738 0.490 0.000 1.215 355 Q HN 0.638 nan 8.270 nan 0.000 0.500 356 R N 3.030 123.637 120.500 0.179 0.000 2.248 356 R HA 0.343 4.684 4.340 0.002 0.000 0.328 356 R C -0.410 175.962 176.300 0.121 0.000 1.067 356 R CA 0.156 56.339 56.100 0.138 0.000 0.924 356 R CB 0.654 31.008 30.300 0.089 0.000 1.013 356 R HN 0.415 nan 8.270 nan 0.000 0.454 357 M N 1.008 120.683 119.600 0.125 0.000 2.644 357 M HA 0.302 4.783 4.480 0.002 0.000 0.316 357 M C 1.129 177.469 176.300 0.067 0.000 1.200 357 M CA -0.237 55.122 55.300 0.098 0.000 0.944 357 M CB 1.972 34.641 32.600 0.115 0.000 1.691 357 M HN 0.757 nan 8.290 nan 0.000 0.471 358 A N 0.331 123.179 122.820 0.046 0.000 1.971 358 A HA -0.189 4.132 4.320 0.002 0.000 0.222 358 A C 1.669 179.271 177.584 0.030 0.000 1.182 358 A CA 2.685 54.740 52.037 0.030 0.000 0.649 358 A CB -0.797 18.215 19.000 0.020 0.000 0.818 358 A HN 0.898 nan 8.150 nan 0.000 0.458 359 S N -3.699 112.023 115.700 0.036 0.000 2.817 359 S HA 0.416 4.887 4.470 0.002 0.000 0.262 359 S C 0.137 174.765 174.600 0.047 0.000 1.051 359 S CA -0.070 58.150 58.200 0.033 0.000 1.185 359 S CB 0.189 63.401 63.200 0.020 0.000 1.152 359 S HN 0.428 nan 8.310 nan 0.000 0.653 360 K N 0.895 121.337 120.400 0.070 0.000 2.352 360 K HA 0.688 5.009 4.320 0.002 0.000 0.240 360 K C -1.776 174.919 176.600 0.158 0.000 1.017 360 K CA -1.011 55.340 56.287 0.107 0.000 0.851 360 K CB 1.789 34.346 32.500 0.095 0.000 1.261 360 K HN 0.209 nan 8.250 nan 0.000 0.451 361 I N 1.931 122.626 120.570 0.208 0.000 2.563 361 I HA 0.415 4.586 4.170 0.002 0.000 0.285 361 I C -1.150 175.084 176.117 0.196 0.000 1.123 361 I CA -0.151 61.272 61.300 0.206 0.000 1.059 361 I CB 1.103 39.196 38.000 0.156 0.000 1.229 361 I HN 0.688 nan 8.210 nan 0.000 0.442 362 G N 7.381 116.277 108.800 0.160 0.000 2.332 362 G HA2 0.570 4.531 3.960 0.002 0.000 0.310 362 G HA3 0.570 4.531 3.960 0.002 0.000 0.310 362 G C -0.596 174.163 174.900 -0.235 0.000 1.123 362 G CA -0.625 44.286 45.100 -0.315 0.000 0.873 362 G HN 0.671 nan 8.290 nan 0.000 0.460 363 R N 1.469 121.729 120.500 -0.401 0.000 2.265 363 R HA 0.286 4.627 4.340 0.002 0.000 0.328 363 R C -1.262 174.666 176.300 -0.620 0.000 0.969 363 R CA -0.521 55.392 56.100 -0.312 0.000 0.832 363 R CB 1.595 31.880 30.300 -0.025 0.000 1.139 363 R HN 0.560 nan 8.270 nan 0.000 0.457 364 W N 3.458 124.437 121.300 -0.535 0.000 2.433 364 W HA 0.361 5.022 4.660 0.001 0.000 0.315 364 W C -0.488 175.753 176.519 -0.463 0.000 1.087 364 W CA -0.236 56.828 57.345 -0.468 0.000 1.205 364 W CB 0.722 29.859 29.460 -0.538 0.000 1.288 364 W HN 0.432 nan 8.180 nan 0.000 0.504 365 Y N 1.190 121.603 120.300 0.187 0.000 2.536 365 Y HA 0.620 5.171 4.550 0.002 0.000 0.347 365 Y C 0.322 176.308 175.900 0.144 0.000 1.000 365 Y CA -1.253 56.966 58.100 0.198 0.000 1.051 365 Y CB 2.192 40.730 38.460 0.130 0.000 1.259 365 Y HN 0.244 nan 8.280 nan 0.000 0.468 366 S N 1.635 117.502 115.700 0.278 0.000 2.648 366 S HA 0.883 5.354 4.470 0.002 0.000 0.305 366 S C -1.226 173.477 174.600 0.172 0.000 1.094 366 S CA -0.782 57.519 58.200 0.169 0.000 0.983 366 S CB 1.197 64.445 63.200 0.079 0.000 1.101 366 S HN 0.776 nan 8.310 nan 0.000 0.514 367 R N 0.425 121.006 120.500 0.135 0.000 2.907 367 R HA 0.276 4.617 4.340 0.002 0.000 0.246 367 R C -0.924 175.418 176.300 0.070 0.000 1.082 367 R CA -0.667 55.488 56.100 0.092 0.000 1.003 367 R CB -0.185 30.162 30.300 0.079 0.000 1.261 367 R HN 0.694 nan 8.270 nan 0.000 0.474 368 T N 0.713 115.285 114.554 0.029 0.000 2.855 368 T HA 0.075 4.426 4.350 0.002 0.000 0.322 368 T C 1.458 176.167 174.700 0.015 0.000 1.088 368 T CA -0.338 61.770 62.100 0.013 0.000 1.104 368 T CB 0.595 69.449 68.868 -0.023 0.000 0.996 368 T HN 0.625 nan 8.240 nan 0.000 0.549 369 M N 0.980 120.586 119.600 0.010 0.000 2.081 369 M HA 0.001 4.482 4.480 0.002 0.000 0.261 369 M C 1.800 178.095 176.300 -0.009 0.000 1.075 369 M CA 0.954 56.261 55.300 0.011 0.000 1.133 369 M CB -0.485 32.118 32.600 0.006 0.000 1.330 369 M HN 0.820 nan 8.290 nan 0.000 0.414 370 S N 1.298 116.985 115.700 -0.020 0.000 2.560 370 S HA -0.019 4.452 4.470 0.002 0.000 0.284 370 S C 0.959 175.521 174.600 -0.063 0.000 1.327 370 S CA -0.091 58.086 58.200 -0.038 0.000 1.055 370 S CB 0.511 63.689 63.200 -0.038 0.000 0.868 370 S HN 0.377 nan 8.310 nan 0.000 0.506 371 K N 2.008 122.357 120.400 -0.086 0.000 2.393 371 K HA 0.065 4.386 4.320 0.002 0.000 0.193 371 K C 1.328 177.823 176.600 -0.175 0.000 1.026 371 K CA 0.748 56.952 56.287 -0.138 0.000 1.064 371 K CB -0.145 32.256 32.500 -0.165 0.000 0.833 371 K HN 0.715 nan 8.250 nan 0.000 0.521 372 T N -2.704 111.777 114.554 -0.122 0.000 2.964 372 T HA 0.147 4.497 4.350 0.002 0.000 0.249 372 T C 0.328 174.976 174.700 -0.086 0.000 1.000 372 T CA -0.348 61.692 62.100 -0.101 0.000 0.992 372 T CB -0.060 68.776 68.868 -0.054 0.000 1.087 372 T HN 0.003 nan 8.240 nan 0.000 0.489 373 N N 0.748 119.396 118.700 -0.087 0.000 2.362 373 N HA 0.491 5.232 4.740 0.002 0.000 0.299 373 N C -0.751 174.678 175.510 -0.136 0.000 1.170 373 N CA -0.926 52.061 53.050 -0.104 0.000 0.825 373 N CB 1.210 39.660 38.487 -0.062 0.000 1.299 373 N HN 0.054 nan 8.380 nan 0.000 0.502 374 R N 1.252 121.614 120.500 -0.230 0.000 4.138 374 R HA 0.288 4.629 4.340 0.002 0.000 0.206 374 R C -0.520 175.717 176.300 -0.105 0.000 1.667 374 R CA 0.035 55.960 56.100 -0.292 0.000 1.481 374 R CB -0.474 29.354 30.300 -0.787 0.000 1.388 374 R HN 0.378 nan 8.270 nan 0.000 0.776 375 M N 0.269 119.853 119.600 -0.027 0.000 2.464 375 M HA 0.384 4.865 4.480 0.002 0.000 0.308 375 M C 0.544 176.860 176.300 0.028 0.000 1.127 375 M CA -0.478 54.843 55.300 0.035 0.000 0.913 375 M CB 1.889 34.503 32.600 0.024 0.000 1.689 375 M HN 0.572 nan 8.290 nan 0.000 0.445 376 G N 2.445 111.271 108.800 0.043 0.000 2.856 376 G HA2 -0.039 3.921 3.960 0.002 0.000 0.674 376 G HA3 -0.039 3.921 3.960 0.002 0.000 0.674 376 G C -1.188 173.723 174.900 0.018 0.000 1.519 376 G CA -0.570 44.543 45.100 0.022 0.000 0.940 376 G HN 0.739 nan 8.290 nan 0.000 0.564 377 M N 1.060 120.655 119.600 -0.010 0.000 2.274 377 M HA 0.483 4.964 4.480 0.002 0.000 0.272 377 M C -0.587 175.671 176.300 -0.070 0.000 1.053 377 M CA -0.519 54.767 55.300 -0.023 0.000 0.978 377 M CB 1.623 34.203 32.600 -0.034 0.000 1.836 377 M HN 0.880 nan 8.290 nan 0.000 0.484 378 E N 4.418 124.592 120.200 -0.044 0.000 2.244 378 E HA 0.629 4.980 4.350 0.002 0.000 0.266 378 E C -1.375 175.131 176.600 -0.157 0.000 0.914 378 E CA -1.027 55.294 56.400 -0.130 0.000 0.794 378 E CB 2.513 32.124 29.700 -0.149 0.000 1.210 378 E HN 0.698 nan 8.360 nan 0.000 0.414 379 L N 2.496 123.561 121.223 -0.262 0.000 2.325 379 L HA 0.436 4.776 4.340 0.002 0.000 0.279 379 L C -1.415 175.232 176.870 -0.370 0.000 1.054 379 L CA -0.789 53.937 54.840 -0.190 0.000 0.804 379 L CB 0.676 42.654 42.059 -0.135 0.000 1.200 379 L HN 0.660 nan 8.230 nan 0.000 0.436 380 Y N 2.505 122.815 120.300 0.017 0.000 2.477 380 Y HA 0.544 5.095 4.550 0.002 0.000 0.347 380 Y C -0.311 175.499 175.900 -0.150 0.000 0.981 380 Y CA -0.501 57.578 58.100 -0.035 0.000 1.033 380 Y CB 2.283 40.738 38.460 -0.009 0.000 1.245 380 Y HN 0.232 nan 8.280 nan 0.000 0.455 381 V N 3.865 123.660 119.914 -0.198 0.000 3.001 381 V HA 0.888 5.009 4.120 0.002 0.000 0.314 381 V C -1.674 174.191 176.094 -0.381 0.000 1.099 381 V CA -0.719 61.180 62.300 -0.667 0.000 0.989 381 V CB 2.158 33.153 31.823 -1.381 0.000 1.040 381 V HN 0.805 nan 8.190 nan 0.000 0.434 382 R N 3.937 124.143 120.500 -0.490 0.000 2.658 382 R HA 0.413 4.754 4.340 0.002 0.000 0.287 382 R C -2.538 173.573 176.300 -0.315 0.000 1.209 382 R CA -0.414 55.543 56.100 -0.239 0.000 1.046 382 R CB 0.307 30.566 30.300 -0.070 0.000 1.247 382 R HN 0.651 nan 8.270 nan 0.000 0.405 383 Y N 3.522 123.759 120.300 -0.103 0.000 2.299 383 Y HA 0.359 4.910 4.550 0.002 0.000 0.326 383 Y C 0.547 176.434 175.900 -0.022 0.000 1.164 383 Y CA 0.549 58.616 58.100 -0.056 0.000 1.234 383 Y CB 0.873 39.307 38.460 -0.042 0.000 1.219 383 Y HN 0.752 nan 8.280 nan 0.000 0.497 384 D N 0.199 120.682 120.400 0.139 0.000 4.837 384 D HA -0.069 4.572 4.640 0.002 0.000 0.312 384 D C 0.468 176.789 176.300 0.034 0.000 2.492 384 D CA 1.635 55.685 54.000 0.084 0.000 1.081 384 D CB -0.700 40.150 40.800 0.084 0.000 1.164 384 D HN 1.100 nan 8.370 nan 0.000 1.327 385 G N -0.284 108.524 108.800 0.014 0.000 2.526 385 G HA2 0.239 4.200 3.960 0.002 0.000 0.250 385 G HA3 0.239 4.200 3.960 0.002 0.000 0.250 385 G C -1.496 173.377 174.900 -0.045 0.000 1.289 385 G CA 0.376 45.466 45.100 -0.016 0.000 0.947 385 G HN 0.926 nan 8.290 nan 0.000 0.517 386 D N 0.498 120.857 120.400 -0.070 0.000 2.375 386 D HA 0.540 5.181 4.640 0.002 0.000 0.259 386 D C -0.755 175.447 176.300 -0.163 0.000 1.235 386 D CA -1.682 52.252 54.000 -0.109 0.000 0.924 386 D CB 1.542 42.325 40.800 -0.028 0.000 1.143 386 D HN 0.064 nan 8.370 nan 0.000 0.529 387 P HA -0.169 nan 4.420 nan 0.000 0.218 387 P C 1.214 178.376 177.300 -0.229 0.000 1.147 387 P CA 0.985 63.796 63.100 -0.483 0.000 0.827 387 P CB 0.074 31.067 31.700 -1.179 0.000 0.778 388 W N 0.638 121.759 121.300 -0.298 0.000 2.425 388 W HA -0.000 4.660 4.660 0.001 0.000 0.277 388 W C 1.848 178.303 176.519 -0.107 0.000 1.231 388 W CA 2.083 59.334 57.345 -0.156 0.000 1.248 388 W CB -1.415 28.002 29.460 -0.072 0.000 1.117 388 W HN 0.180 nan 8.180 nan 0.000 0.568 389 T N -5.632 108.989 114.554 0.111 0.000 3.087 389 T HA 0.107 4.458 4.350 0.002 0.000 0.283 389 T C 0.036 174.735 174.700 -0.002 0.000 0.956 389 T CA -0.289 61.840 62.100 0.047 0.000 0.894 389 T CB 0.182 69.085 68.868 0.059 0.000 1.160 389 T HN -0.274 nan 8.240 nan 0.000 0.532 390 D N 2.164 122.544 120.400 -0.034 0.000 2.365 390 D HA 0.277 4.918 4.640 0.002 0.000 0.237 390 D C 0.681 176.938 176.300 -0.072 0.000 1.190 390 D CA 0.070 54.037 54.000 -0.055 0.000 0.867 390 D CB 1.802 42.557 40.800 -0.074 0.000 1.050 390 D HN 0.196 nan 8.370 nan 0.000 0.491 391 S N 2.611 118.277 115.700 -0.057 0.000 2.489 391 S HA -0.066 4.405 4.470 0.002 0.000 0.228 391 S C 0.486 175.031 174.600 -0.092 0.000 0.995 391 S CA -0.053 58.108 58.200 -0.065 0.000 0.934 391 S CB 0.165 63.340 63.200 -0.043 0.000 0.771 391 S HN 0.482 nan 8.310 nan 0.000 0.522 392 D N 2.355 122.704 120.400 -0.085 0.000 2.506 392 D HA 0.188 4.829 4.640 0.002 0.000 0.234 392 D C 0.285 176.505 176.300 -0.132 0.000 1.143 392 D CA 0.481 54.427 54.000 -0.091 0.000 0.871 392 D CB 0.837 41.596 40.800 -0.067 0.000 1.190 392 D HN 0.394 nan 8.370 nan 0.000 0.459 393 A N 2.357 125.094 122.820 -0.139 0.000 2.386 393 A HA 0.256 4.577 4.320 0.002 0.000 0.248 393 A C 0.060 177.554 177.584 -0.150 0.000 1.082 393 A CA -0.523 51.401 52.037 -0.188 0.000 0.789 393 A CB 0.346 19.240 19.000 -0.177 0.000 1.025 393 A HN 0.397 nan 8.150 nan 0.000 0.490 394 L N 0.778 121.879 121.223 -0.202 0.000 2.452 394 L HA 0.251 4.592 4.340 0.002 0.000 0.267 394 L C 1.002 177.924 176.870 0.086 0.000 1.188 394 L CA 0.776 55.561 54.840 -0.093 0.000 0.821 394 L CB 0.459 42.422 42.059 -0.160 0.000 1.102 394 L HN 0.701 nan 8.230 nan 0.000 0.470 395 T N 3.616 118.226 114.554 0.094 0.000 2.739 395 T HA 0.243 4.594 4.350 0.002 0.000 0.298 395 T C 0.067 174.824 174.700 0.094 0.000 0.929 395 T CA -0.543 61.607 62.100 0.084 0.000 1.014 395 T CB 0.053 68.928 68.868 0.011 0.000 0.914 395 T HN 0.326 nan 8.240 nan 0.000 0.509 396 L N 3.907 125.174 121.223 0.074 0.000 2.628 396 L HA 0.107 4.448 4.340 0.002 0.000 0.274 396 L C 1.306 178.041 176.870 -0.225 0.000 1.209 396 L CA 0.757 55.390 54.840 -0.345 0.000 0.930 396 L CB 0.614 42.542 42.059 -0.219 0.000 1.183 396 L HN 0.618 nan 8.230 nan 0.000 0.492 397 S N 2.819 118.350 115.700 -0.281 0.000 2.511 397 S HA 0.538 5.009 4.470 0.002 0.000 0.214 397 S C 0.417 175.000 174.600 -0.028 0.000 0.997 397 S CA 0.332 58.498 58.200 -0.057 0.000 0.908 397 S CB -0.301 62.955 63.200 0.095 0.000 0.803 397 S HN 1.284 nan 8.310 nan 0.000 0.504 398 G N -0.186 108.533 108.800 -0.135 0.000 2.359 398 G HA2 0.185 4.146 3.960 0.002 0.000 0.314 398 G HA3 0.185 4.146 3.960 0.002 0.000 0.314 398 G C -1.738 173.089 174.900 -0.121 0.000 1.364 398 G CA -0.556 44.501 45.100 -0.072 0.000 0.978 398 G HN 0.238 nan 8.290 nan 0.000 0.615 399 V N 1.611 121.485 119.914 -0.067 0.000 2.347 399 V HA 0.403 4.524 4.120 0.002 0.000 0.280 399 V C 1.221 177.247 176.094 -0.114 0.000 1.021 399 V CA -0.180 62.068 62.300 -0.086 0.000 0.847 399 V CB 1.277 33.078 31.823 -0.037 0.000 0.990 399 V HN 0.775 nan 8.190 nan 0.000 0.444 400 M N 4.182 123.632 119.600 -0.250 0.000 2.435 400 M HA 0.169 4.650 4.480 0.002 0.000 0.265 400 M C -0.147 176.022 176.300 -0.219 0.000 1.104 400 M CA 1.086 56.079 55.300 -0.511 0.000 1.140 400 M CB 0.517 32.600 32.600 -0.862 0.000 1.372 400 M HN 0.464 nan 8.290 nan 0.000 0.456 401 V N -0.533 119.312 119.914 -0.115 0.000 2.932 401 V HA 0.307 4.428 4.120 0.002 0.000 0.307 401 V C -0.446 175.636 176.094 -0.020 0.000 1.147 401 V CA -1.244 61.034 62.300 -0.037 0.000 0.951 401 V CB 1.990 33.806 31.823 -0.011 0.000 1.031 401 V HN 0.287 nan 8.190 nan 0.000 0.426 402 S N 2.505 118.201 115.700 -0.007 0.000 2.646 402 S HA 0.507 4.978 4.470 0.002 0.000 0.276 402 S C 0.855 175.461 174.600 0.010 0.000 1.222 402 S CA -0.556 57.644 58.200 0.000 0.000 1.014 402 S CB 1.103 64.303 63.200 0.001 0.000 0.991 402 S HN 0.826 nan 8.310 nan 0.000 0.533 403 I N -1.028 119.548 120.570 0.010 0.000 3.102 403 I HA 0.016 4.187 4.170 0.002 0.000 0.278 403 I C 1.475 177.604 176.117 0.019 0.000 1.316 403 I CA 0.942 62.251 61.300 0.014 0.000 1.425 403 I CB -1.571 36.434 38.000 0.009 0.000 1.073 403 I HN 0.685 nan 8.210 nan 0.000 0.503 404 E N 0.303 120.513 120.200 0.018 0.000 2.400 404 E HA 0.097 4.448 4.350 0.002 0.000 0.195 404 E C 0.606 177.222 176.600 0.027 0.000 1.012 404 E CA 0.265 56.676 56.400 0.020 0.000 0.875 404 E CB 0.299 30.007 29.700 0.013 0.000 0.859 404 E HN 0.464 nan 8.360 nan 0.000 0.498 405 E N 0.856 121.074 120.200 0.031 0.000 2.212 405 E HA 0.263 4.614 4.350 0.002 0.000 0.270 405 E C -2.446 174.198 176.600 0.073 0.000 0.956 405 E CA -2.432 53.993 56.400 0.041 0.000 0.825 405 E CB 1.168 30.884 29.700 0.027 0.000 1.167 405 E HN -0.047 nan 8.360 nan 0.000 0.400 406 P HA 0.200 nan 4.420 nan 0.000 0.275 406 P C -0.422 177.024 177.300 0.243 0.000 1.228 406 P CA -0.383 62.845 63.100 0.214 0.000 0.786 406 P CB 0.752 32.568 31.700 0.194 0.000 0.927 407 G N 1.867 110.873 108.800 0.343 0.000 3.113 407 G HA2 0.397 4.358 3.960 0.002 0.000 0.301 407 G HA3 0.397 4.358 3.960 0.002 0.000 0.301 407 G C -0.924 174.194 174.900 0.363 0.000 1.606 407 G CA -0.407 44.859 45.100 0.277 0.000 1.060 407 G HN 0.336 nan 8.290 nan 0.000 0.540 408 W N 0.785 122.150 121.300 0.109 0.000 1.877 408 W HA 0.515 5.176 4.660 0.002 0.000 0.645 408 W C 0.337 177.059 176.519 0.339 0.000 1.412 408 W CA -0.897 56.577 57.345 0.214 0.000 0.998 408 W CB -0.643 28.927 29.460 0.183 0.000 3.511 408 W HN 0.326 nan 8.180 nan 0.000 0.755 409 Y N 1.560 122.128 120.300 0.447 0.000 2.805 409 Y HA 0.135 4.686 4.550 0.002 0.000 0.337 409 Y C 0.518 176.622 175.900 0.340 0.000 1.252 409 Y CA -0.193 58.122 58.100 0.357 0.000 1.515 409 Y CB -0.472 38.221 38.460 0.389 0.000 1.305 409 Y HN -0.158 nan 8.280 nan 0.000 0.600 410 S N 4.321 120.238 115.700 0.362 0.000 2.526 410 S HA 0.804 5.275 4.470 0.002 0.000 0.293 410 S C -1.085 173.700 174.600 0.308 0.000 1.092 410 S CA -0.778 57.547 58.200 0.209 0.000 0.980 410 S CB 1.232 64.498 63.200 0.111 0.000 1.048 410 S HN 0.452 nan 8.310 nan 0.000 0.483 411 F N -0.876 119.226 119.950 0.255 0.000 2.692 411 F HA 0.986 5.514 4.527 0.002 0.000 0.320 411 F C 0.031 175.984 175.800 0.256 0.000 1.123 411 F CA -1.198 56.960 58.000 0.265 0.000 0.961 411 F CB 0.864 40.069 39.000 0.341 0.000 1.383 411 F HN 0.688 nan 8.300 nan 0.000 0.483 412 G N 0.197 109.283 108.800 0.476 0.000 2.519 412 G HA2 0.760 4.721 3.960 0.002 0.000 0.307 412 G HA3 0.760 4.721 3.960 0.002 0.000 0.307 412 G C -2.033 173.153 174.900 0.476 0.000 1.266 412 G CA -0.963 44.298 45.100 0.269 0.000 0.970 412 G HN 1.154 nan 8.290 nan 0.000 0.481 413 F N -1.376 118.711 119.950 0.229 0.000 2.719 413 F HA 0.711 5.239 4.527 0.001 0.000 0.309 413 F C -1.159 174.727 175.800 0.145 0.000 1.138 413 F CA -1.373 56.763 58.000 0.226 0.000 0.943 413 F CB 1.351 40.542 39.000 0.318 0.000 1.304 413 F HN 0.445 nan 8.300 nan 0.000 0.445 414 E N 3.126 123.519 120.200 0.320 0.000 2.185 414 E HA 0.490 4.841 4.350 0.002 0.000 0.261 414 E C -0.898 175.840 176.600 0.229 0.000 0.879 414 E CA -0.733 55.755 56.400 0.147 0.000 0.756 414 E CB 2.770 32.532 29.700 0.103 0.000 1.152 414 E HN 0.553 nan 8.360 nan 0.000 0.416 415 I N 2.719 123.397 120.570 0.179 0.000 2.529 415 I HA 0.076 4.247 4.170 0.002 0.000 0.284 415 I C 0.447 176.609 176.117 0.076 0.000 1.082 415 I CA -0.158 61.243 61.300 0.169 0.000 1.406 415 I CB 0.397 38.482 38.000 0.141 0.000 1.405 415 I HN 0.233 nan 8.210 nan 0.000 0.548 416 K N 5.011 125.445 120.400 0.057 0.000 2.292 416 K HA 0.273 4.594 4.320 0.002 0.000 0.270 416 K C -0.730 175.875 176.600 0.009 0.000 1.062 416 K CA -0.595 55.705 56.287 0.022 0.000 0.916 416 K CB 1.246 33.748 32.500 0.004 0.000 1.166 416 K HN 0.498 nan 8.250 nan 0.000 0.458 417 D N 1.803 122.205 120.400 0.003 0.000 2.478 417 D HA 0.099 4.739 4.640 0.002 0.000 0.263 417 D C 1.165 177.462 176.300 -0.005 0.000 1.153 417 D CA -0.430 53.569 54.000 -0.003 0.000 1.038 417 D CB 1.124 41.918 40.800 -0.009 0.000 1.120 417 D HN 0.182 nan 8.370 nan 0.000 0.564 418 K N -0.383 120.013 120.400 -0.006 0.000 2.031 418 K HA -0.224 4.097 4.320 0.002 0.000 0.228 418 K C 0.724 177.321 176.600 -0.005 0.000 1.050 418 K CA 2.503 58.787 56.287 -0.006 0.000 0.980 418 K CB 0.028 32.524 32.500 -0.007 0.000 0.738 418 K HN 0.381 nan 8.250 nan 0.000 0.451 419 K N -1.569 118.828 120.400 -0.005 0.000 2.533 419 K HA 0.209 4.530 4.320 0.002 0.000 0.202 419 K C -0.674 175.925 176.600 -0.002 0.000 1.096 419 K CA 0.112 56.397 56.287 -0.003 0.000 1.056 419 K CB 0.972 33.469 32.500 -0.005 0.000 0.890 419 K HN 0.339 nan 8.250 nan 0.000 0.552 420 c N -1.057 117.542 118.600 -0.002 0.000 3.241 420 c HA 0.573 5.144 4.570 0.002 0.000 0.312 420 c C -1.557 172.532 174.090 -0.000 0.000 1.350 420 c CA -1.170 55.159 56.329 0.000 0.000 1.415 420 c CB 1.704 44.213 42.510 -0.001 0.000 1.770 420 c HN 0.094 nan 8.230 nan 0.000 0.466 421 D N 1.011 121.414 120.400 0.003 0.000 2.168 421 D HA 0.519 5.160 4.640 0.002 0.000 0.246 421 D C -0.628 175.660 176.300 -0.020 0.000 1.050 421 D CA -0.127 53.875 54.000 0.004 0.000 0.857 421 D CB 2.151 42.964 40.800 0.021 0.000 1.169 421 D HN 0.500 nan 8.370 nan 0.000 0.453 422 V N 4.498 124.389 119.914 -0.039 0.000 2.318 422 V HA 0.238 4.359 4.120 0.002 0.000 0.271 422 V C -2.088 173.909 176.094 -0.163 0.000 1.030 422 V CA -1.521 60.714 62.300 -0.109 0.000 0.844 422 V CB 1.243 32.997 31.823 -0.114 0.000 1.015 422 V HN 0.357 nan 8.190 nan 0.000 0.460 423 P HA 0.270 nan 4.420 nan 0.000 0.271 423 P C -0.640 176.419 177.300 -0.403 0.000 1.220 423 P CA -0.027 62.942 63.100 -0.217 0.000 0.768 423 P CB 0.987 32.624 31.700 -0.106 0.000 0.848 424 c N 3.655 121.961 118.600 -0.489 0.000 3.044 424 c HA 0.634 5.205 4.570 0.002 0.000 0.315 424 c C -0.008 173.834 174.090 -0.413 0.000 1.320 424 c CA -0.559 55.411 56.329 -0.598 0.000 1.582 424 c CB 1.745 43.572 42.510 -1.137 0.000 2.039 424 c HN 0.472 nan 8.230 nan 0.000 0.466 425 I N 1.812 122.281 120.570 -0.168 0.000 2.497 425 I HA 0.430 4.601 4.170 0.002 0.000 0.284 425 I C 0.291 176.311 176.117 -0.161 0.000 1.060 425 I CA 0.271 61.496 61.300 -0.125 0.000 1.071 425 I CB 1.408 39.384 38.000 -0.040 0.000 1.216 425 I HN 0.883 nan 8.210 nan 0.000 0.442 426 G N 6.671 115.162 108.800 -0.516 0.000 2.412 426 G HA2 0.784 4.745 3.960 0.002 0.000 0.318 426 G HA3 0.784 4.745 3.960 0.002 0.000 0.318 426 G C -0.817 173.577 174.900 -0.842 0.000 1.146 426 G CA -0.401 44.248 45.100 -0.752 0.000 0.882 426 G HN 0.486 nan 8.290 nan 0.000 0.501 427 I N 0.574 121.003 120.570 -0.235 0.000 2.439 427 I HA 0.226 4.397 4.170 0.002 0.000 0.285 427 I C 0.107 176.346 176.117 0.202 0.000 1.021 427 I CA -0.602 60.704 61.300 0.011 0.000 1.091 427 I CB 2.259 40.283 38.000 0.041 0.000 1.242 427 I HN 0.568 nan 8.210 nan 0.000 0.439 428 E N 7.440 127.847 120.200 0.345 0.000 2.344 428 E HA 0.241 4.592 4.350 0.002 0.000 0.270 428 E C -0.790 175.906 176.600 0.160 0.000 1.021 428 E CA -0.182 56.402 56.400 0.307 0.000 0.887 428 E CB 0.739 30.663 29.700 0.375 0.000 0.997 428 E HN 0.558 nan 8.360 nan 0.000 0.429 429 M N 5.351 124.948 119.600 -0.005 0.000 2.808 429 M HA 0.182 4.663 4.480 0.002 0.000 0.225 429 M C -0.899 175.102 176.300 -0.499 0.000 1.103 429 M CA -0.737 54.477 55.300 -0.143 0.000 0.982 429 M CB 1.199 33.742 32.600 -0.095 0.000 1.314 429 M HN 0.266 nan 8.290 nan 0.000 0.505 430 V N 2.158 121.617 119.914 -0.759 0.000 2.720 430 V HA -0.117 4.004 4.120 0.002 0.000 0.307 430 V C 0.753 176.309 176.094 -0.897 0.000 1.071 430 V CA 0.424 62.067 62.300 -1.094 0.000 1.199 430 V CB -0.211 30.374 31.823 -2.064 0.000 0.900 430 V HN 0.549 nan 8.190 nan 0.000 0.494 431 H N 3.001 121.706 119.070 -0.608 0.000 2.821 431 H HA 0.258 4.815 4.556 0.002 0.000 0.262 431 H C -0.371 174.518 175.328 -0.731 0.000 1.402 431 H CA -0.607 55.107 56.048 -0.556 0.000 1.293 431 H CB 0.438 29.860 29.762 -0.566 0.000 1.533 431 H HN 0.648 nan 8.280 nan 0.000 0.528 432 D N 1.562 121.712 120.400 -0.417 0.000 2.280 432 D HA 0.206 4.847 4.640 0.002 0.000 0.243 432 D C 0.932 177.137 176.300 -0.158 0.000 1.129 432 D CA -0.499 53.366 54.000 -0.225 0.000 0.848 432 D CB 1.063 41.919 40.800 0.093 0.000 1.107 432 D HN 0.645 nan 8.370 nan 0.000 0.471 433 G N 2.015 110.690 108.800 -0.209 0.000 3.969 433 G HA2 0.559 4.519 3.960 0.002 0.000 0.291 433 G HA3 0.559 4.519 3.960 0.002 0.000 0.291 433 G C 0.585 175.416 174.900 -0.116 0.000 1.016 433 G CA 0.132 45.114 45.100 -0.196 0.000 0.819 433 G HN 0.905 nan 8.290 nan 0.000 0.493 434 G N 0.296 109.066 108.800 -0.050 0.000 2.396 434 G HA2 -0.095 3.866 3.960 0.002 0.000 0.254 434 G HA3 -0.095 3.866 3.960 0.002 0.000 0.254 434 G C 0.003 174.867 174.900 -0.061 0.000 1.248 434 G CA -0.388 44.689 45.100 -0.037 0.000 1.033 434 G HN 0.101 nan 8.290 nan 0.000 0.502 435 K N -0.118 120.249 120.400 -0.056 0.000 2.387 435 K HA 0.192 4.513 4.320 0.002 0.000 0.203 435 K C 0.049 176.633 176.600 -0.027 0.000 1.030 435 K CA -0.007 56.239 56.287 -0.069 0.000 1.099 435 K CB 0.488 32.950 32.500 -0.062 0.000 0.863 435 K HN 0.427 nan 8.250 nan 0.000 0.529 436 D N 0.635 121.026 120.400 -0.015 0.000 2.501 436 D HA 0.040 4.681 4.640 0.002 0.000 0.226 436 D C 0.076 176.402 176.300 0.045 0.000 1.198 436 D CA 0.325 54.337 54.000 0.022 0.000 0.830 436 D CB 1.224 42.034 40.800 0.017 0.000 1.014 436 D HN 0.013 nan 8.370 nan 0.000 0.496 437 T N -1.232 113.324 114.554 0.004 0.000 2.681 437 T HA 0.334 4.685 4.350 0.002 0.000 0.296 437 T C -1.048 173.585 174.700 -0.112 0.000 1.157 437 T CA -0.907 61.171 62.100 -0.036 0.000 1.025 437 T CB 1.013 69.768 68.868 -0.188 0.000 1.441 437 T HN 0.102 nan 8.240 nan 0.000 0.504 438 W N 1.588 122.585 121.300 -0.506 0.000 2.126 438 W HA 0.523 5.184 4.660 0.002 0.000 0.346 438 W C -0.954 175.443 176.519 -0.203 0.000 1.279 438 W CA -0.308 56.700 57.345 -0.563 0.000 1.259 438 W CB -0.431 28.361 29.460 -1.113 0.000 1.133 438 W HN 0.788 nan 8.180 nan 0.000 0.592 439 H N 1.266 120.320 119.070 -0.028 0.000 2.953 439 H HA 0.361 4.918 4.556 0.002 0.000 0.290 439 H C -1.067 174.287 175.328 0.043 0.000 1.113 439 H CA -0.004 55.944 56.048 -0.168 0.000 1.454 439 H CB 1.102 30.784 29.762 -0.133 0.000 1.525 439 H HN 0.448 nan 8.280 nan 0.000 0.505 440 S N 2.610 118.265 115.700 -0.074 0.000 2.811 440 S HA 0.954 5.425 4.470 0.002 0.000 0.311 440 S C -1.324 173.234 174.600 -0.070 0.000 1.152 440 S CA -0.033 58.209 58.200 0.070 0.000 0.864 440 S CB 1.225 64.488 63.200 0.105 0.000 1.226 440 S HN 0.766 nan 8.310 nan 0.000 0.541 441 A N 0.264 123.126 122.820 0.069 0.000 2.572 441 A HA 0.887 5.208 4.320 0.002 0.000 0.295 441 A C -0.783 176.873 177.584 0.120 0.000 1.072 441 A CA -0.275 51.696 52.037 -0.111 0.000 0.691 441 A CB 1.187 20.071 19.000 -0.194 0.000 1.291 441 A HN 1.196 nan 8.150 nan 0.000 0.404 442 A N 0.257 123.068 122.820 -0.014 0.000 2.281 442 A HA 0.870 5.191 4.320 0.002 0.000 0.329 442 A C -0.062 177.613 177.584 0.152 0.000 1.122 442 A CA -0.424 51.712 52.037 0.165 0.000 0.850 442 A CB 0.824 19.923 19.000 0.165 0.000 1.207 442 A HN 0.936 nan 8.150 nan 0.000 0.495 443 T N 1.161 115.840 114.554 0.209 0.000 2.812 443 T HA 0.633 4.984 4.350 0.002 0.000 0.282 443 T C -0.266 174.529 174.700 0.159 0.000 0.990 443 T CA 0.044 62.270 62.100 0.210 0.000 0.960 443 T CB 1.382 70.356 68.868 0.176 0.000 0.948 443 T HN 1.100 nan 8.240 nan 0.000 0.438 444 A N 4.146 127.065 122.820 0.164 0.000 2.317 444 A HA 0.819 5.140 4.320 0.002 0.000 0.327 444 A C -0.518 177.187 177.584 0.202 0.000 1.178 444 A CA -0.738 51.405 52.037 0.178 0.000 0.817 444 A CB 0.467 19.602 19.000 0.225 0.000 1.189 444 A HN 0.712 nan 8.150 nan 0.000 0.489 445 I N 1.476 122.151 120.570 0.175 0.000 2.474 445 I HA 0.426 4.597 4.170 0.002 0.000 0.294 445 I C -1.296 174.874 176.117 0.088 0.000 1.005 445 I CA -0.522 60.888 61.300 0.182 0.000 1.113 445 I CB 1.202 39.309 38.000 0.179 0.000 1.289 445 I HN 0.610 nan 8.210 nan 0.000 0.436 446 Y N 3.477 123.787 120.300 0.017 0.000 2.386 446 Y HA 0.483 5.034 4.550 0.002 0.000 0.334 446 Y C -0.044 175.787 175.900 -0.115 0.000 1.002 446 Y CA -0.375 57.738 58.100 0.021 0.000 1.068 446 Y CB 2.105 40.642 38.460 0.128 0.000 1.203 446 Y HN 0.549 nan 8.280 nan 0.000 0.443 447 c N 2.431 120.866 118.600 -0.275 0.000 2.822 447 c HA 0.555 5.126 4.570 0.002 0.000 0.341 447 c C -0.231 173.120 174.090 -1.232 0.000 1.301 447 c CA -1.210 54.690 56.329 -0.715 0.000 1.706 447 c CB 1.795 44.048 42.510 -0.429 0.000 2.178 447 c HN 0.799 nan 8.230 nan 0.000 0.481 448 L N 3.306 123.682 121.223 -1.412 0.000 2.334 448 L HA 0.487 4.828 4.340 0.002 0.000 0.286 448 L C -0.369 176.210 176.870 -0.484 0.000 1.108 448 L CA 0.579 54.749 54.840 -1.118 0.000 0.875 448 L CB -0.411 41.112 42.059 -0.893 0.000 1.246 448 L HN 0.664 nan 8.230 nan 0.000 0.439 449 M N 4.332 123.735 119.600 -0.328 0.000 2.142 449 M HA 0.718 5.199 4.480 0.002 0.000 0.299 449 M C 0.569 176.818 176.300 -0.086 0.000 0.960 449 M CA -0.413 54.783 55.300 -0.174 0.000 0.920 449 M CB 1.163 33.672 32.600 -0.151 0.000 1.541 449 M HN 0.615 nan 8.290 nan 0.000 0.429 450 G N 2.843 111.611 108.800 -0.053 0.000 2.682 450 G HA2 -0.204 3.756 3.960 0.002 0.000 0.256 450 G HA3 -0.204 3.756 3.960 0.002 0.000 0.256 450 G C -0.281 174.631 174.900 0.020 0.000 1.333 450 G CA 0.082 45.173 45.100 -0.014 0.000 0.904 450 G HN 1.300 nan 8.290 nan 0.000 0.569 451 S N -1.111 114.608 115.700 0.032 0.000 2.745 451 S HA 0.991 5.462 4.470 0.002 0.000 0.292 451 S C 1.050 175.685 174.600 0.057 0.000 1.127 451 S CA 0.757 58.992 58.200 0.058 0.000 1.007 451 S CB 1.607 64.835 63.200 0.047 0.000 1.165 451 S HN 3.012 nan 8.310 nan 0.000 0.544 452 G N 0.230 109.071 108.800 0.069 0.000 2.418 452 G HA2 0.164 4.125 3.960 0.002 0.000 0.206 452 G HA3 0.164 4.125 3.960 0.002 0.000 0.206 452 G C -1.317 173.638 174.900 0.091 0.000 1.202 452 G CA -0.074 45.063 45.100 0.062 0.000 1.061 452 G HN 1.430 nan 8.290 nan 0.000 0.563 453 Q N -1.203 118.649 119.800 0.086 0.000 2.416 453 Q HA 0.770 5.111 4.340 0.002 0.000 0.281 453 Q C -0.384 175.687 176.000 0.117 0.000 1.067 453 Q CA -1.068 54.800 55.803 0.109 0.000 0.809 453 Q CB 2.464 31.253 28.738 0.085 0.000 1.418 453 Q HN 1.132 nan 8.270 nan 0.000 0.411 454 L N 1.890 123.203 121.223 0.150 0.000 2.628 454 L HA -0.123 4.218 4.340 0.002 0.000 0.274 454 L C -0.202 176.762 176.870 0.158 0.000 1.209 454 L CA 0.124 55.072 54.840 0.180 0.000 0.930 454 L CB 0.341 42.515 42.059 0.192 0.000 1.183 454 L HN 0.780 nan 8.230 nan 0.000 0.492 455 L N 5.453 126.775 121.223 0.166 0.000 2.200 455 L HA 0.198 4.539 4.340 0.002 0.000 0.200 455 L C -0.002 177.028 176.870 0.267 0.000 1.072 455 L CA 1.013 55.933 54.840 0.133 0.000 0.787 455 L CB -0.383 41.693 42.059 0.028 0.000 0.957 455 L HN 0.549 nan 8.230 nan 0.000 0.459 456 W N 0.367 121.730 121.300 0.107 0.000 2.799 456 W HA 0.362 5.023 4.660 0.002 0.000 0.349 456 W C -0.307 176.332 176.519 0.199 0.000 1.100 456 W CA -1.601 55.811 57.345 0.112 0.000 1.174 456 W CB 1.112 30.614 29.460 0.071 0.000 1.427 456 W HN 0.090 nan 8.180 nan 0.000 0.547 457 D N 0.098 120.612 120.400 0.190 0.000 2.487 457 D HA 0.519 5.160 4.640 0.002 0.000 0.262 457 D C -0.943 175.370 176.300 0.022 0.000 1.130 457 D CA -0.327 53.742 54.000 0.115 0.000 1.038 457 D CB 1.334 42.140 40.800 0.010 0.000 1.142 457 D HN 0.052 nan 8.370 nan 0.000 0.575 458 T N -0.237 114.367 114.554 0.083 0.000 2.824 458 T HA 0.515 4.866 4.350 0.002 0.000 0.282 458 T C -0.293 174.401 174.700 -0.011 0.000 0.993 458 T CA -0.731 61.397 62.100 0.046 0.000 0.967 458 T CB 1.345 70.340 68.868 0.211 0.000 0.960 458 T HN 0.490 nan 8.240 nan 0.000 0.441 459 V N 0.846 120.728 119.914 -0.054 0.000 2.769 459 V HA 0.694 4.815 4.120 0.002 0.000 0.312 459 V C 1.206 177.301 176.094 0.001 0.000 1.061 459 V CA -0.404 61.876 62.300 -0.034 0.000 0.931 459 V CB 1.381 33.162 31.823 -0.071 0.000 1.010 459 V HN 0.935 nan 8.190 nan 0.000 0.433 460 T N -0.442 114.135 114.554 0.038 0.000 2.857 460 T HA 0.196 4.547 4.350 0.002 0.000 0.266 460 T C 1.722 176.462 174.700 0.066 0.000 1.048 460 T CA 1.749 63.906 62.100 0.095 0.000 1.139 460 T CB -0.525 68.465 68.868 0.204 0.000 0.874 460 T HN 2.611 nan 8.240 nan 0.000 0.455 461 G N 0.475 109.295 108.800 0.033 0.000 2.179 461 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 461 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 461 G C 0.112 175.008 174.900 -0.007 0.000 0.977 461 G CA 0.106 45.203 45.100 -0.005 0.000 0.641 461 G HN 0.798 nan 8.290 nan 0.000 0.533 462 V N 1.384 121.319 119.914 0.035 0.000 2.465 462 V HA 0.502 4.623 4.120 0.002 0.000 0.279 462 V C 0.023 176.122 176.094 0.009 0.000 1.045 462 V CA -0.307 61.989 62.300 -0.007 0.000 0.938 462 V CB 1.779 33.541 31.823 -0.101 0.000 0.986 462 V HN 0.347 nan 8.190 nan 0.000 0.467 463 D N 4.540 124.942 120.400 0.004 0.000 2.373 463 D HA 0.296 4.937 4.640 0.002 0.000 0.227 463 D C 0.762 177.096 176.300 0.056 0.000 1.091 463 D CA -0.360 53.652 54.000 0.020 0.000 0.840 463 D CB 1.498 42.307 40.800 0.015 0.000 1.060 463 D HN 0.466 nan 8.370 nan 0.000 0.502 464 M N 2.509 122.135 119.600 0.044 0.000 2.549 464 M HA -0.062 4.419 4.480 0.002 0.000 0.260 464 M C 1.478 177.854 176.300 0.125 0.000 1.076 464 M CA 0.532 55.884 55.300 0.087 0.000 1.090 464 M CB 0.166 32.672 32.600 -0.156 0.000 1.418 464 M HN 0.495 nan 8.290 nan 0.000 0.486 465 A N 0.060 122.924 122.820 0.073 0.000 2.218 465 A HA 0.224 4.545 4.320 0.002 0.000 0.209 465 A C 1.057 178.689 177.584 0.081 0.000 1.168 465 A CA 0.122 52.200 52.037 0.069 0.000 0.804 465 A CB -0.089 18.934 19.000 0.038 0.000 0.834 465 A HN 0.338 nan 8.150 nan 0.000 0.482 466 L N 0.000 121.274 121.223 0.085 0.000 2.949 466 L HA 0.000 4.341 4.340 0.002 0.000 0.249 466 L CA 0.000 54.876 54.840 0.060 0.000 0.813 466 L CB 0.000 42.078 42.059 0.032 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502