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 2g1t_1_B DATA FIRST_RESID 230 DATA SEQUENCE PNYDKWEMER TDITMKHKLG GGQYGEVYEG VWKKYSLTVA VKTLKEDTME DATA SEQUENCE VEEFLKEAAV MKEIKHPNLV QLLGVCTREP PFYIITEFMT YGNLLDYLRE DATA SEQUENCE CNRQEVNAVV LLYMATQISS AMEYLEKKNF IHRDLAARNC LVGENHLVKV DATA SEQUENCE ADFGLSRLMT GDTYTAHAGA KFPIKWTAPE SLAYNKFSIK SDVWAFGVLL DATA SEQUENCE WEIATYGMSP YPGIDLSQVY ELLEKDYRME RPEGCPEKVY ELMRACWQWN DATA SEQUENCE PSDRPSFAEI HQAFETMFQE SSI 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 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P C 0.000 176.893 177.300 -0.678 0.000 1.155 230 P CA 0.000 62.663 63.100 -0.727 0.000 0.800 230 P CB 0.000 31.135 31.700 -0.941 0.000 0.726 231 N N -0.701 117.596 118.700 -0.671 0.000 2.917 231 N HA -0.135 4.604 4.740 -0.002 0.000 0.252 231 N C -1.060 174.291 175.510 -0.264 0.000 1.097 231 N CA 0.037 52.883 53.050 -0.339 0.000 0.669 231 N CB -1.083 37.309 38.487 -0.158 0.000 0.957 231 N HN 0.213 nan 8.380 nan 0.000 0.566 232 Y N 0.023 120.193 120.300 -0.216 0.000 2.683 232 Y HA 0.240 4.788 4.550 -0.003 0.000 0.297 232 Y C 1.323 176.856 175.900 -0.612 0.000 1.147 232 Y CA -0.715 57.059 58.100 -0.544 0.000 1.274 232 Y CB 0.058 37.877 38.460 -1.068 0.000 1.143 232 Y HN 0.291 nan 8.280 nan 0.000 0.527 233 D N 0.631 120.934 120.400 -0.161 0.000 2.221 233 D HA -0.171 4.468 4.640 -0.002 0.000 0.204 233 D C 1.367 177.664 176.300 -0.005 0.000 0.982 233 D CA 1.186 55.129 54.000 -0.094 0.000 0.857 233 D CB 0.160 40.936 40.800 -0.040 0.000 0.934 233 D HN 0.418 nan 8.370 nan 0.000 0.475 234 K N 0.258 120.714 120.400 0.093 0.000 2.439 234 K HA -0.042 4.277 4.320 -0.002 0.000 0.197 234 K C 1.374 178.201 176.600 0.378 0.000 1.041 234 K CA 0.481 56.916 56.287 0.247 0.000 0.970 234 K CB 0.125 32.805 32.500 0.300 0.000 0.773 234 K HN 0.430 nan 8.250 nan 0.000 0.479 235 W N 0.374 121.753 121.300 0.131 0.000 2.324 235 W HA 0.333 4.991 4.660 -0.003 0.000 0.316 235 W C -0.682 175.858 176.519 0.036 0.000 0.927 235 W CA -0.397 56.998 57.345 0.084 0.000 1.438 235 W CB -0.220 29.268 29.460 0.047 0.000 1.085 235 W HN -0.212 nan 8.180 nan 0.000 0.532 236 E N 2.437 122.538 120.200 -0.164 0.000 2.089 236 E HA 0.378 4.727 4.350 -0.002 0.000 0.284 236 E C -0.143 176.423 176.600 -0.057 0.000 1.023 236 E CA 0.017 56.309 56.400 -0.180 0.000 0.819 236 E CB 1.241 30.776 29.700 -0.274 0.000 1.076 236 E HN 0.051 nan 8.360 nan 0.000 0.396 237 M N 1.609 121.181 119.600 -0.047 0.000 2.753 237 M HA 0.337 4.816 4.480 -0.002 0.000 0.299 237 M C 0.104 176.370 176.300 -0.056 0.000 1.219 237 M CA -0.867 54.406 55.300 -0.046 0.000 0.900 237 M CB 1.305 33.823 32.600 -0.137 0.000 1.628 237 M HN 0.150 nan 8.290 nan 0.000 0.502 238 E N 0.457 120.633 120.200 -0.041 0.000 2.191 238 E HA 0.331 4.679 4.350 -0.002 0.000 0.274 238 E C 0.140 176.703 176.600 -0.061 0.000 0.948 238 E CA -0.334 56.034 56.400 -0.054 0.000 0.802 238 E CB 1.551 31.234 29.700 -0.028 0.000 1.137 238 E HN 0.531 nan 8.360 nan 0.000 0.397 239 R N 0.090 120.528 120.500 -0.105 0.000 2.211 239 R HA -0.127 4.211 4.340 -0.002 0.000 0.240 239 R C 1.873 178.161 176.300 -0.020 0.000 1.144 239 R CA 1.881 57.924 56.100 -0.096 0.000 0.992 239 R CB -0.290 29.886 30.300 -0.208 0.000 0.869 239 R HN 0.586 nan 8.270 nan 0.000 0.462 240 T N -2.245 112.298 114.554 -0.018 0.000 3.055 240 T HA -0.046 4.302 4.350 -0.002 0.000 0.265 240 T C 1.029 175.751 174.700 0.037 0.000 1.111 240 T CA 1.123 63.228 62.100 0.007 0.000 1.118 240 T CB -0.016 68.853 68.868 0.001 0.000 0.909 240 T HN 0.088 nan 8.240 nan 0.000 0.501 241 D N 1.023 121.450 120.400 0.044 0.000 2.219 241 D HA 0.127 4.765 4.640 -0.002 0.000 0.205 241 D C -0.005 176.378 176.300 0.139 0.000 0.970 241 D CA 0.661 54.726 54.000 0.108 0.000 0.851 241 D CB -0.173 40.691 40.800 0.106 0.000 0.943 241 D HN 0.421 nan 8.370 nan 0.000 0.488 242 I N -0.047 120.563 120.570 0.067 0.000 2.441 242 I HA 0.191 4.359 4.170 -0.002 0.000 0.295 242 I C 0.047 176.205 176.117 0.069 0.000 0.994 242 I CA -0.474 60.872 61.300 0.077 0.000 1.144 242 I CB 2.061 40.077 38.000 0.026 0.000 1.314 242 I HN -0.366 nan 8.210 nan 0.000 0.445 243 T N 6.798 121.396 114.554 0.073 0.000 2.728 243 T HA 0.397 4.745 4.350 -0.002 0.000 0.296 243 T C 0.134 174.852 174.700 0.029 0.000 0.940 243 T CA -0.484 61.645 62.100 0.047 0.000 1.013 243 T CB 0.223 69.121 68.868 0.049 0.000 0.912 243 T HN 0.227 nan 8.240 nan 0.000 0.484 244 M N 4.207 123.809 119.600 0.004 0.000 2.162 244 M HA 0.339 4.818 4.480 -0.002 0.000 0.356 244 M C 0.543 176.848 176.300 0.008 0.000 1.303 244 M CA 0.076 55.356 55.300 -0.033 0.000 1.116 244 M CB 0.497 33.017 32.600 -0.133 0.000 1.632 244 M HN 0.534 nan 8.290 nan 0.000 0.469 245 K N 1.575 122.009 120.400 0.057 0.000 2.264 245 K HA 0.378 4.697 4.320 -0.002 0.000 0.272 245 K C 0.184 176.921 176.600 0.229 0.000 1.003 245 K CA -0.772 55.597 56.287 0.138 0.000 1.266 245 K CB 0.265 32.869 32.500 0.173 0.000 1.820 245 K HN 0.668 nan 8.250 nan 0.000 0.818 246 H N 1.467 120.609 119.070 0.121 0.000 2.690 246 H HA 0.104 4.659 4.556 -0.003 0.000 0.365 246 H C -0.596 174.836 175.328 0.173 0.000 1.142 246 H CA -0.025 56.113 56.048 0.150 0.000 1.417 246 H CB 0.416 30.222 29.762 0.073 0.000 1.446 246 H HN 0.306 nan 8.280 nan 0.000 0.599 247 K N 2.427 122.854 120.400 0.044 0.000 2.368 247 K HA 0.106 4.425 4.320 -0.002 0.000 0.282 247 K C 0.625 177.044 176.600 -0.302 0.000 1.035 247 K CA -0.357 55.669 56.287 -0.435 0.000 0.973 247 K CB 0.474 32.678 32.500 -0.493 0.000 0.957 247 K HN 0.695 nan 8.250 nan 0.000 0.474 248 L N 2.845 123.861 121.223 -0.344 0.000 2.354 248 L HA 0.252 4.590 4.340 -0.002 0.000 0.212 248 L C 1.173 177.961 176.870 -0.136 0.000 1.091 248 L CA 0.484 55.216 54.840 -0.180 0.000 0.828 248 L CB 0.170 42.154 42.059 -0.125 0.000 0.973 248 L HN 1.019 nan 8.230 nan 0.000 0.461 249 G N -1.217 107.459 108.800 -0.205 0.000 2.367 249 G HA2 0.435 4.394 3.960 -0.002 0.000 0.272 249 G HA3 0.435 4.394 3.960 -0.002 0.000 0.272 249 G C -1.311 173.487 174.900 -0.170 0.000 1.271 249 G CA -0.131 44.881 45.100 -0.147 0.000 0.893 249 G HN 0.223 nan 8.290 nan 0.000 0.485 250 G N -2.199 106.536 108.800 -0.109 0.000 2.495 250 G HA2 0.922 4.881 3.960 -0.002 0.000 0.294 250 G HA3 0.922 4.881 3.960 -0.002 0.000 0.294 250 G C -0.252 174.608 174.900 -0.067 0.000 1.397 250 G CA 0.799 45.843 45.100 -0.093 0.000 0.790 250 G HN 2.056 nan 8.290 nan 0.000 0.486 251 G N -2.059 106.704 108.800 -0.061 0.000 2.753 251 G HA2 0.459 4.417 3.960 -0.002 0.000 0.303 251 G HA3 0.459 4.417 3.960 -0.002 0.000 0.303 251 G C 0.158 174.970 174.900 -0.148 0.000 1.242 251 G CA 0.008 45.054 45.100 -0.090 0.000 0.810 251 G HN 0.454 nan 8.290 nan 0.000 0.515 252 Q N -0.934 118.691 119.800 -0.293 0.000 2.226 252 Q HA -0.049 4.290 4.340 -0.002 0.000 0.204 252 Q C 1.868 177.602 176.000 -0.442 0.000 0.975 252 Q CA 1.433 56.975 55.803 -0.436 0.000 0.866 252 Q CB -0.076 28.263 28.738 -0.665 0.000 0.915 252 Q HN 0.640 nan 8.270 nan 0.000 0.440 253 Y N -0.842 119.435 120.300 -0.038 0.000 2.503 253 Y HA 0.329 4.878 4.550 -0.002 0.000 0.278 253 Y C 1.444 177.334 175.900 -0.018 0.000 1.111 253 Y CA 0.513 58.597 58.100 -0.026 0.000 1.270 253 Y CB 0.560 39.007 38.460 -0.023 0.000 1.063 253 Y HN 0.075 nan 8.280 nan 0.000 0.548 254 G N -0.396 108.454 108.800 0.083 0.000 2.341 254 G HA2 0.177 4.136 3.960 -0.002 0.000 0.293 254 G HA3 0.177 4.136 3.960 -0.002 0.000 0.293 254 G C -1.613 173.293 174.900 0.010 0.000 1.298 254 G CA -1.149 43.980 45.100 0.049 0.000 0.868 254 G HN -0.035 nan 8.290 nan 0.000 0.540 255 E N -1.141 119.062 120.200 0.006 0.000 2.248 255 E HA 0.591 4.940 4.350 -0.002 0.000 0.272 255 E C -0.679 175.867 176.600 -0.090 0.000 1.008 255 E CA -0.822 55.532 56.400 -0.076 0.000 0.856 255 E CB 2.601 32.250 29.700 -0.085 0.000 1.120 255 E HN 0.305 nan 8.360 nan 0.000 0.397 256 V N 2.737 122.508 119.914 -0.238 0.000 2.495 256 V HA 0.346 4.464 4.120 -0.002 0.000 0.298 256 V C -1.221 174.676 176.094 -0.329 0.000 1.031 256 V CA -0.743 61.462 62.300 -0.158 0.000 0.871 256 V CB 0.476 32.239 31.823 -0.100 0.000 0.988 256 V HN 0.546 nan 8.190 nan 0.000 0.432 257 Y N 1.248 121.485 120.300 -0.106 0.000 2.499 257 Y HA 0.479 5.028 4.550 -0.002 0.000 0.347 257 Y C 0.286 176.123 175.900 -0.106 0.000 0.987 257 Y CA -1.090 56.933 58.100 -0.128 0.000 1.044 257 Y CB 1.535 39.919 38.460 -0.126 0.000 1.245 257 Y HN 0.690 nan 8.280 nan 0.000 0.461 258 E N 1.114 121.292 120.200 -0.037 0.000 2.338 258 E HA 0.530 4.879 4.350 -0.002 0.000 0.272 258 E C -0.352 176.228 176.600 -0.034 0.000 1.029 258 E CA -0.146 56.206 56.400 -0.080 0.000 0.872 258 E CB 0.590 30.145 29.700 -0.243 0.000 1.015 258 E HN 0.870 nan 8.360 nan 0.000 0.417 259 G N 1.711 110.484 108.800 -0.045 0.000 2.680 259 G HA2 0.515 4.474 3.960 -0.002 0.000 0.290 259 G HA3 0.515 4.474 3.960 -0.002 0.000 0.290 259 G C -1.479 173.422 174.900 0.002 0.000 1.355 259 G CA -0.605 44.494 45.100 -0.003 0.000 0.903 259 G HN 0.445 nan 8.290 nan 0.000 0.474 260 V N 0.726 120.673 119.914 0.055 0.000 2.443 260 V HA 0.303 4.421 4.120 -0.002 0.000 0.293 260 V C -0.992 175.234 176.094 0.220 0.000 1.021 260 V CA -0.808 61.554 62.300 0.104 0.000 0.848 260 V CB 1.748 33.610 31.823 0.065 0.000 0.998 260 V HN 0.727 nan 8.190 nan 0.000 0.424 261 W N 6.000 127.338 121.300 0.064 0.000 2.351 261 W HA 0.289 4.948 4.660 -0.002 0.000 0.421 261 W C 1.231 177.801 176.519 0.085 0.000 1.000 261 W CA -1.146 56.262 57.345 0.106 0.000 1.610 261 W CB -0.196 29.373 29.460 0.182 0.000 1.700 261 W HN 0.734 nan 8.180 nan 0.000 0.351 262 K N 2.817 123.418 120.400 0.334 0.000 2.081 262 K HA -0.381 3.938 4.320 -0.002 0.000 0.222 262 K C 1.924 178.511 176.600 -0.021 0.000 1.055 262 K CA 2.708 59.076 56.287 0.135 0.000 0.954 262 K CB -0.233 32.338 32.500 0.118 0.000 0.732 262 K HN 0.305 nan 8.250 nan 0.000 0.458 263 K N 0.020 120.337 120.400 -0.139 0.000 2.173 263 K HA -0.204 4.115 4.320 -0.002 0.000 0.207 263 K C 1.103 177.262 176.600 -0.736 0.000 1.046 263 K CA 1.788 57.765 56.287 -0.518 0.000 0.929 263 K CB -0.000 32.026 32.500 -0.791 0.000 0.720 263 K HN 0.323 nan 8.250 nan 0.000 0.453 264 Y N -0.944 119.159 120.300 -0.329 0.000 2.500 264 Y HA 0.259 4.808 4.550 -0.001 0.000 0.246 264 Y C 0.403 176.230 175.900 -0.121 0.000 1.146 264 Y CA -0.251 57.690 58.100 -0.264 0.000 1.230 264 Y CB 0.968 39.183 38.460 -0.408 0.000 1.214 264 Y HN -0.102 nan 8.280 nan 0.000 0.526 265 S N 1.212 116.940 115.700 0.046 0.000 3.533 265 S HA -0.220 4.249 4.470 -0.002 0.000 0.347 265 S C -0.082 174.565 174.600 0.078 0.000 1.101 265 S CA 0.390 58.622 58.200 0.054 0.000 1.009 265 S CB -1.490 61.724 63.200 0.024 0.000 0.916 265 S HN 0.441 nan 8.310 nan 0.000 0.496 266 L N 1.986 123.291 121.223 0.136 0.000 2.264 266 L HA 0.302 4.640 4.340 -0.002 0.000 0.289 266 L C 0.408 177.361 176.870 0.139 0.000 1.044 266 L CA -0.241 54.680 54.840 0.135 0.000 0.807 266 L CB 1.188 43.344 42.059 0.163 0.000 1.192 266 L HN 0.116 nan 8.230 nan 0.000 0.425 267 T N 4.571 119.150 114.554 0.041 0.000 2.870 267 T HA 0.373 4.722 4.350 -0.002 0.000 0.300 267 T C -0.004 174.700 174.700 0.006 0.000 0.989 267 T CA -0.239 61.812 62.100 -0.080 0.000 1.139 267 T CB 0.915 69.604 68.868 -0.298 0.000 0.920 267 T HN 0.508 nan 8.240 nan 0.000 0.537 268 V N 0.093 120.019 119.914 0.019 0.000 3.160 268 V HA 1.001 5.120 4.120 -0.002 0.000 0.310 268 V C -0.571 175.632 176.094 0.182 0.000 1.181 268 V CA -1.677 60.719 62.300 0.161 0.000 1.047 268 V CB 1.695 33.619 31.823 0.168 0.000 1.068 268 V HN 0.927 nan 8.190 nan 0.000 0.441 269 A N 0.986 123.952 122.820 0.243 0.000 2.292 269 A HA 0.835 5.153 4.320 -0.002 0.000 0.319 269 A C -0.587 177.050 177.584 0.087 0.000 1.206 269 A CA -0.612 51.550 52.037 0.210 0.000 0.835 269 A CB 1.162 20.264 19.000 0.169 0.000 1.164 269 A HN 1.425 nan 8.150 nan 0.000 0.505 270 V N 3.244 123.195 119.914 0.063 0.000 2.376 270 V HA 0.339 4.457 4.120 -0.002 0.000 0.287 270 V C 0.062 176.148 176.094 -0.015 0.000 1.015 270 V CA -0.610 61.691 62.300 0.002 0.000 0.834 270 V CB 1.273 33.071 31.823 -0.041 0.000 1.001 270 V HN 0.915 nan 8.190 nan 0.000 0.428 271 K N 3.435 123.815 120.400 -0.033 0.000 2.253 271 K HA 0.471 4.789 4.320 -0.002 0.000 0.277 271 K C 0.182 176.726 176.600 -0.093 0.000 1.053 271 K CA -0.315 55.956 56.287 -0.027 0.000 0.892 271 K CB 1.025 33.526 32.500 0.003 0.000 1.102 271 K HN 0.787 nan 8.250 nan 0.000 0.469 272 T N 3.190 117.665 114.554 -0.132 0.000 2.811 272 T HA 0.264 4.613 4.350 -0.002 0.000 0.309 272 T C 0.140 174.853 174.700 0.021 0.000 1.005 272 T CA -0.965 61.006 62.100 -0.214 0.000 0.955 272 T CB 0.156 68.845 68.868 -0.297 0.000 0.970 272 T HN 0.266 nan 8.240 nan 0.000 0.496 273 L N 3.222 124.502 121.223 0.095 0.000 2.483 273 L HA 0.258 4.597 4.340 -0.002 0.000 0.276 273 L C 1.050 177.947 176.870 0.045 0.000 1.213 273 L CA 0.387 55.282 54.840 0.090 0.000 0.843 273 L CB 0.002 42.124 42.059 0.106 0.000 1.107 273 L HN 0.637 nan 8.230 nan 0.000 0.487 274 K N 2.051 122.473 120.400 0.037 0.000 2.276 274 K HA 0.090 4.408 4.320 -0.002 0.000 0.259 274 K C -0.094 176.481 176.600 -0.042 0.000 1.001 274 K CA -0.389 55.900 56.287 0.004 0.000 0.927 274 K CB 0.252 32.755 32.500 0.005 0.000 0.969 274 K HN 0.504 nan 8.250 nan 0.000 0.490 275 E N 1.415 121.581 120.200 -0.057 0.000 2.465 275 E HA -0.085 4.263 4.350 -0.002 0.000 0.260 275 E C -0.617 175.926 176.600 -0.096 0.000 0.980 275 E CA 0.566 56.905 56.400 -0.102 0.000 0.927 275 E CB 0.539 30.194 29.700 -0.076 0.000 0.934 275 E HN 0.364 nan 8.360 nan 0.000 0.459 276 D N -0.258 120.054 120.400 -0.148 0.000 2.610 276 D HA 0.191 4.830 4.640 -0.002 0.000 0.271 276 D C -0.022 176.220 176.300 -0.097 0.000 1.174 276 D CA -0.508 53.432 54.000 -0.099 0.000 0.949 276 D CB 1.450 42.200 40.800 -0.083 0.000 1.430 276 D HN 0.292 nan 8.370 nan 0.000 0.467 277 T N -1.476 113.058 114.554 -0.032 0.000 3.069 277 T HA 0.220 4.569 4.350 -0.002 0.000 0.252 277 T C 0.976 175.697 174.700 0.035 0.000 1.053 277 T CA -0.342 61.756 62.100 -0.003 0.000 0.964 277 T CB -0.276 68.607 68.868 0.025 0.000 1.005 277 T HN 0.317 nan 8.240 nan 0.000 0.532 278 M N 2.425 122.060 119.600 0.059 0.000 2.200 278 M HA 0.254 4.732 4.480 -0.002 0.000 0.355 278 M C -0.034 176.388 176.300 0.204 0.000 1.283 278 M CA -0.214 55.174 55.300 0.147 0.000 1.124 278 M CB 0.656 33.391 32.600 0.226 0.000 1.625 278 M HN 0.150 nan 8.290 nan 0.000 0.463 279 E N 2.452 122.764 120.200 0.187 0.000 2.398 279 E HA -0.051 4.298 4.350 -0.002 0.000 0.263 279 E C 0.683 177.433 176.600 0.251 0.000 1.046 279 E CA -0.266 56.247 56.400 0.188 0.000 0.908 279 E CB 1.385 31.163 29.700 0.130 0.000 0.963 279 E HN 0.718 nan 8.360 nan 0.000 0.431 280 V N 3.530 123.569 119.914 0.208 0.000 2.343 280 V HA -0.232 3.887 4.120 -0.002 0.000 0.247 280 V C 1.736 177.878 176.094 0.079 0.000 1.051 280 V CA 1.885 64.208 62.300 0.037 0.000 1.036 280 V CB -0.202 31.587 31.823 -0.056 0.000 0.654 280 V HN 0.609 nan 8.190 nan 0.000 0.451 281 E N -0.320 119.940 120.200 0.100 0.000 2.150 281 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 281 E C 2.141 178.821 176.600 0.133 0.000 0.985 281 E CA 1.454 57.924 56.400 0.116 0.000 0.814 281 E CB -0.074 29.683 29.700 0.095 0.000 0.752 281 E HN 0.776 nan 8.360 nan 0.000 0.466 282 E N -0.434 119.851 120.200 0.142 0.000 2.107 282 E HA -0.131 4.217 4.350 -0.002 0.000 0.191 282 E C 1.870 178.556 176.600 0.143 0.000 0.982 282 E CA 0.336 56.814 56.400 0.130 0.000 0.809 282 E CB -0.081 29.698 29.700 0.132 0.000 0.756 282 E HN 0.126 nan 8.360 nan 0.000 0.459 283 F N 1.169 121.137 119.950 0.031 0.000 2.075 283 F HA -0.166 4.359 4.527 -0.003 0.000 0.297 283 F C 1.848 177.623 175.800 -0.041 0.000 1.113 283 F CA 1.360 59.364 58.000 0.007 0.000 1.218 283 F CB -0.201 38.782 39.000 -0.028 0.000 0.984 283 F HN -0.033 nan 8.300 nan 0.000 0.472 284 L N 0.391 121.649 121.223 0.058 0.000 2.079 284 L HA -0.255 4.083 4.340 -0.002 0.000 0.210 284 L C 2.578 179.340 176.870 -0.180 0.000 1.081 284 L CA 1.822 56.598 54.840 -0.107 0.000 0.752 284 L CB -0.810 41.226 42.059 -0.038 0.000 0.896 284 L HN 0.190 nan 8.230 nan 0.000 0.433 285 K N 0.001 120.384 120.400 -0.028 0.000 2.026 285 K HA -0.210 4.109 4.320 -0.002 0.000 0.208 285 K C 2.108 178.673 176.600 -0.058 0.000 1.048 285 K CA 1.344 57.642 56.287 0.018 0.000 0.929 285 K CB 0.081 32.623 32.500 0.070 0.000 0.713 285 K HN 0.157 nan 8.250 nan 0.000 0.439 286 E N 0.222 120.355 120.200 -0.112 0.000 2.072 286 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 286 E C 1.897 178.368 176.600 -0.214 0.000 0.985 286 E CA 1.173 57.485 56.400 -0.146 0.000 0.801 286 E CB -0.193 29.404 29.700 -0.171 0.000 0.750 286 E HN 0.438 nan 8.360 nan 0.000 0.452 287 A N 1.122 123.726 122.820 -0.361 0.000 2.015 287 A HA -0.046 4.273 4.320 -0.002 0.000 0.219 287 A C 2.339 179.628 177.584 -0.492 0.000 1.163 287 A CA 1.651 53.429 52.037 -0.431 0.000 0.646 287 A CB -0.368 18.356 19.000 -0.460 0.000 0.806 287 A HN 0.248 nan 8.150 nan 0.000 0.448 288 A N -0.405 122.225 122.820 -0.316 0.000 1.933 288 A HA 0.006 4.324 4.320 -0.002 0.000 0.218 288 A C 2.186 179.645 177.584 -0.208 0.000 1.175 288 A CA 1.755 53.624 52.037 -0.280 0.000 0.628 288 A CB -0.803 18.175 19.000 -0.037 0.000 0.814 288 A HN 0.383 nan 8.150 nan 0.000 0.444 289 V N -0.139 119.716 119.914 -0.098 0.000 2.358 289 V HA -0.304 3.815 4.120 -0.002 0.000 0.246 289 V C 2.605 178.697 176.094 -0.004 0.000 1.047 289 V CA 2.201 64.507 62.300 0.010 0.000 1.035 289 V CB -0.780 31.112 31.823 0.115 0.000 0.658 289 V HN 0.567 nan 8.190 nan 0.000 0.452 290 M N -0.159 119.421 119.600 -0.033 0.000 2.213 290 M HA -0.178 4.300 4.480 -0.002 0.000 0.263 290 M C 2.256 178.444 176.300 -0.186 0.000 1.062 290 M CA 1.621 56.888 55.300 -0.056 0.000 1.105 290 M CB -0.408 32.128 32.600 -0.107 0.000 1.385 290 M HN 0.173 nan 8.290 nan 0.000 0.417 291 K N 0.810 120.974 120.400 -0.394 0.000 2.209 291 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 291 K C 1.319 177.752 176.600 -0.279 0.000 1.048 291 K CA 1.263 57.244 56.287 -0.511 0.000 0.940 291 K CB 0.033 31.905 32.500 -1.046 0.000 0.729 291 K HN 0.135 nan 8.250 nan 0.000 0.451 292 E N 0.250 120.341 120.200 -0.181 0.000 2.465 292 E HA 0.043 4.392 4.350 -0.002 0.000 0.191 292 E C -0.268 176.308 176.600 -0.039 0.000 1.053 292 E CA 0.021 56.371 56.400 -0.084 0.000 0.869 292 E CB 0.171 29.848 29.700 -0.039 0.000 0.977 292 E HN 0.191 nan 8.360 nan 0.000 0.483 293 I N 2.171 122.690 120.570 -0.085 0.000 2.311 293 I HA 0.074 4.243 4.170 -0.002 0.000 0.297 293 I C 0.077 176.105 176.117 -0.148 0.000 1.131 293 I CA 0.086 61.335 61.300 -0.084 0.000 1.289 293 I CB -0.276 37.506 38.000 -0.363 0.000 1.446 293 I HN -0.313 nan 8.210 nan 0.000 0.524 294 K N 6.030 126.341 120.400 -0.147 0.000 2.483 294 K HA 0.463 4.781 4.320 -0.002 0.000 0.256 294 K C -0.623 175.701 176.600 -0.460 0.000 0.961 294 K CA -0.597 55.551 56.287 -0.231 0.000 0.873 294 K CB 2.018 34.454 32.500 -0.106 0.000 1.107 294 K HN 0.459 nan 8.250 nan 0.000 0.432 295 H N 2.648 121.357 119.070 -0.602 0.000 3.046 295 H HA 0.182 4.737 4.556 -0.002 0.000 0.363 295 H C -2.482 172.622 175.328 -0.373 0.000 1.203 295 H CA -1.678 53.984 56.048 -0.644 0.000 1.169 295 H CB 2.427 31.544 29.762 -1.076 0.000 1.851 295 H HN 0.205 nan 8.280 nan 0.000 0.546 296 P HA -0.016 nan 4.420 nan 0.000 0.221 296 P C -0.105 177.151 177.300 -0.073 0.000 1.145 296 P CA 1.235 64.186 63.100 -0.248 0.000 0.795 296 P CB 0.300 31.813 31.700 -0.312 0.000 0.775 297 N N -1.454 117.336 118.700 0.149 0.000 2.282 297 N HA 0.219 4.957 4.740 -0.002 0.000 0.240 297 N C -0.533 174.934 175.510 -0.070 0.000 1.182 297 N CA -0.055 53.010 53.050 0.024 0.000 0.874 297 N CB 0.273 38.758 38.487 -0.003 0.000 1.126 297 N HN 0.061 nan 8.380 nan 0.000 0.516 298 L N 0.977 122.144 121.223 -0.093 0.000 2.349 298 L HA 0.464 4.802 4.340 -0.002 0.000 0.278 298 L C -0.339 176.532 176.870 0.003 0.000 0.996 298 L CA -1.123 53.632 54.840 -0.143 0.000 0.825 298 L CB 2.160 43.950 42.059 -0.447 0.000 1.243 298 L HN -0.131 nan 8.230 nan 0.000 0.412 299 V N 3.419 123.409 119.914 0.127 0.000 2.509 299 V HA -0.096 4.023 4.120 -0.002 0.000 0.297 299 V C 0.557 176.721 176.094 0.116 0.000 1.014 299 V CA 0.265 62.617 62.300 0.087 0.000 1.127 299 V CB 0.684 32.533 31.823 0.044 0.000 0.925 299 V HN 0.782 nan 8.190 nan 0.000 0.480 300 Q N 3.648 123.470 119.800 0.038 0.000 2.332 300 Q HA 0.302 4.640 4.340 -0.002 0.000 0.263 300 Q C -0.518 175.474 176.000 -0.013 0.000 0.979 300 Q CA -0.780 55.034 55.803 0.019 0.000 0.885 300 Q CB 1.147 29.879 28.738 -0.009 0.000 1.218 300 Q HN 0.678 nan 8.270 nan 0.000 0.405 301 L N 5.351 126.543 121.223 -0.051 0.000 2.313 301 L HA 0.148 4.487 4.340 -0.002 0.000 0.282 301 L C -0.222 176.602 176.870 -0.076 0.000 1.092 301 L CA 0.562 55.334 54.840 -0.112 0.000 0.831 301 L CB 0.588 42.520 42.059 -0.212 0.000 1.159 301 L HN 0.883 nan 8.230 nan 0.000 0.442 302 L N 4.871 126.079 121.223 -0.025 0.000 2.354 302 L HA 0.505 4.844 4.340 -0.002 0.000 0.212 302 L C 1.043 177.934 176.870 0.036 0.000 1.091 302 L CA 0.445 55.311 54.840 0.043 0.000 0.828 302 L CB -0.329 41.782 42.059 0.088 0.000 0.973 302 L HN 0.853 nan 8.230 nan 0.000 0.461 303 G N -0.377 108.432 108.800 0.015 0.000 2.313 303 G HA2 0.421 4.379 3.960 -0.002 0.000 0.296 303 G HA3 0.421 4.379 3.960 -0.002 0.000 0.296 303 G C -1.806 173.190 174.900 0.160 0.000 1.356 303 G CA 0.012 45.207 45.100 0.158 0.000 0.833 303 G HN -0.102 nan 8.290 nan 0.000 0.552 304 V N -3.804 116.252 119.914 0.238 0.000 3.159 304 V HA 0.819 4.938 4.120 -0.002 0.000 0.308 304 V C -0.524 175.629 176.094 0.099 0.000 1.190 304 V CA -1.144 61.290 62.300 0.224 0.000 1.037 304 V CB 1.526 33.587 31.823 0.397 0.000 1.060 304 V HN 1.268 nan 8.190 nan 0.000 0.437 305 C N 2.271 121.628 119.300 0.096 0.000 2.291 305 C HA 0.711 5.170 4.460 -0.002 0.000 0.322 305 C C 1.221 176.177 174.990 -0.056 0.000 1.205 305 C CA 0.414 59.414 59.018 -0.030 0.000 1.495 305 C CB 0.175 27.840 27.740 -0.126 0.000 2.127 305 C HN 1.118 nan 8.230 nan 0.000 0.452 306 T N -1.042 113.426 114.554 -0.143 0.000 3.145 306 T HA 0.083 4.432 4.350 -0.002 0.000 0.281 306 T C 1.435 176.077 174.700 -0.097 0.000 1.003 306 T CA -0.215 61.717 62.100 -0.280 0.000 0.901 306 T CB -0.122 68.344 68.868 -0.670 0.000 1.112 306 T HN 0.451 nan 8.240 nan 0.000 0.535 307 R N 2.973 123.429 120.500 -0.073 0.000 2.091 307 R HA -0.049 4.290 4.340 -0.002 0.000 0.238 307 R C 0.595 176.889 176.300 -0.009 0.000 1.136 307 R CA 1.688 57.757 56.100 -0.052 0.000 0.959 307 R CB -0.164 30.094 30.300 -0.071 0.000 0.856 307 R HN 0.810 nan 8.270 nan 0.000 0.437 308 E N -0.066 120.134 120.200 -0.001 0.000 2.290 308 E HA 0.408 4.756 4.350 -0.002 0.000 0.274 308 E C -2.760 173.836 176.600 -0.006 0.000 0.889 308 E CA -2.489 53.909 56.400 -0.003 0.000 0.760 308 E CB 2.538 32.199 29.700 -0.064 0.000 1.206 308 E HN -0.021 nan 8.360 nan 0.000 0.419 309 P HA 0.218 nan 4.420 nan 0.000 0.277 309 P C -2.192 174.950 177.300 -0.262 0.000 1.240 309 P CA -1.228 61.637 63.100 -0.392 0.000 0.798 309 P CB 0.283 31.701 31.700 -0.470 0.000 0.979 310 P HA 0.237 nan 4.420 nan 0.000 0.277 310 P C -0.506 176.621 177.300 -0.288 0.000 1.240 310 P CA -0.148 62.690 63.100 -0.436 0.000 0.798 310 P CB 0.356 31.935 31.700 -0.200 0.000 0.979 311 F N 0.618 120.470 119.950 -0.164 0.000 2.406 311 F HA 0.271 4.796 4.527 -0.003 0.000 0.327 311 F C 0.881 176.788 175.800 0.177 0.000 1.153 311 F CA -0.327 57.564 58.000 -0.181 0.000 1.218 311 F CB -0.199 38.413 39.000 -0.646 0.000 1.215 311 F HN 0.230 nan 8.300 nan 0.000 0.570 312 Y N 1.157 121.549 120.300 0.153 0.000 2.446 312 Y HA 0.583 5.131 4.550 -0.003 0.000 0.338 312 Y C -0.557 175.433 175.900 0.150 0.000 1.055 312 Y CA -1.305 56.860 58.100 0.109 0.000 1.101 312 Y CB 1.884 40.370 38.460 0.044 0.000 1.221 312 Y HN 0.174 nan 8.280 nan 0.000 0.460 313 I N 3.876 124.595 120.570 0.250 0.000 2.418 313 I HA 0.261 4.429 4.170 -0.002 0.000 0.287 313 I C -0.886 175.269 176.117 0.063 0.000 1.008 313 I CA -0.461 60.935 61.300 0.160 0.000 1.104 313 I CB 1.269 39.331 38.000 0.103 0.000 1.264 313 I HN 0.327 nan 8.210 nan 0.000 0.438 314 I N 6.079 126.666 120.570 0.028 0.000 2.354 314 I HA 0.580 4.748 4.170 -0.002 0.000 0.292 314 I C 0.510 176.610 176.117 -0.028 0.000 0.989 314 I CA -0.095 61.191 61.300 -0.023 0.000 1.188 314 I CB 1.552 39.482 38.000 -0.117 0.000 1.342 314 I HN 0.704 nan 8.210 nan 0.000 0.457 315 T N 1.425 115.977 114.554 -0.003 0.000 2.887 315 T HA 0.624 4.972 4.350 -0.002 0.000 0.292 315 T C -0.461 174.275 174.700 0.060 0.000 1.087 315 T CA -1.106 60.993 62.100 -0.001 0.000 1.009 315 T CB 1.364 70.204 68.868 -0.047 0.000 1.203 315 T HN 0.592 nan 8.240 nan 0.000 0.518 316 E N 0.762 120.997 120.200 0.059 0.000 2.413 316 E HA 0.236 4.585 4.350 -0.002 0.000 0.263 316 E C -1.015 175.658 176.600 0.120 0.000 1.015 316 E CA -0.774 55.687 56.400 0.101 0.000 0.916 316 E CB 0.240 29.978 29.700 0.063 0.000 0.947 316 E HN 0.518 nan 8.360 nan 0.000 0.440 317 F N 3.900 123.861 119.950 0.019 0.000 2.438 317 F HA 0.193 4.720 4.527 -0.001 0.000 0.356 317 F C -0.372 175.428 175.800 -0.000 0.000 1.099 317 F CA -0.752 57.252 58.000 0.007 0.000 1.185 317 F CB 0.786 39.796 39.000 0.017 0.000 1.115 317 F HN 0.405 nan 8.300 nan 0.000 0.526 318 M N 6.612 125.815 119.600 -0.662 0.000 2.055 318 M HA 0.122 4.601 4.480 -0.002 0.000 0.347 318 M C 1.371 177.226 176.300 -0.742 0.000 1.123 318 M CA -0.306 54.709 55.300 -0.475 0.000 1.035 318 M CB 0.562 32.989 32.600 -0.288 0.000 1.484 318 M HN 0.777 nan 8.290 nan 0.000 0.428 319 T N -0.260 114.031 114.554 -0.438 0.000 2.778 319 T HA -0.199 4.150 4.350 -0.002 0.000 0.269 319 T C 1.077 175.514 174.700 -0.439 0.000 1.050 319 T CA 1.637 63.532 62.100 -0.341 0.000 1.137 319 T CB -0.413 68.340 68.868 -0.191 0.000 0.860 319 T HN 0.604 nan 8.240 nan 0.000 0.468 320 Y N 2.117 122.329 120.300 -0.148 0.000 2.571 320 Y HA 0.473 5.022 4.550 -0.002 0.000 0.275 320 Y C 1.828 177.691 175.900 -0.062 0.000 1.179 320 Y CA -0.201 57.859 58.100 -0.067 0.000 1.242 320 Y CB -0.123 38.277 38.460 -0.100 0.000 1.126 320 Y HN 0.629 nan 8.280 nan 0.000 0.524 321 G N 1.525 110.284 108.800 -0.067 0.000 2.645 321 G HA2 -0.365 3.593 3.960 -0.002 0.000 0.246 321 G HA3 -0.365 3.593 3.960 -0.002 0.000 0.246 321 G C -0.310 174.575 174.900 -0.025 0.000 1.322 321 G CA -0.282 44.788 45.100 -0.050 0.000 0.898 321 G HN 0.624 nan 8.290 nan 0.000 0.573 322 N N -0.439 118.267 118.700 0.009 0.000 2.503 322 N HA 0.421 5.159 4.740 -0.002 0.000 0.267 322 N C 1.295 176.850 175.510 0.075 0.000 1.214 322 N CA 0.049 53.109 53.050 0.018 0.000 0.959 322 N CB 1.113 39.611 38.487 0.017 0.000 1.142 322 N HN 0.920 nan 8.380 nan 0.000 0.455 323 L N 1.545 122.799 121.223 0.051 0.000 2.083 323 L HA -0.009 4.330 4.340 -0.002 0.000 0.209 323 L C 1.731 178.699 176.870 0.164 0.000 1.083 323 L CA 1.295 56.195 54.840 0.100 0.000 0.752 323 L CB -0.958 41.121 42.059 0.034 0.000 0.899 323 L HN 0.824 nan 8.230 nan 0.000 0.433 324 L N -0.437 120.860 121.223 0.124 0.000 1.970 324 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 324 L C 2.104 179.059 176.870 0.142 0.000 1.071 324 L CA 2.125 57.046 54.840 0.134 0.000 0.751 324 L CB -0.958 41.174 42.059 0.122 0.000 0.889 324 L HN 0.315 nan 8.230 nan 0.000 0.432 325 D N -1.796 118.684 120.400 0.133 0.000 2.178 325 D HA -0.238 4.401 4.640 -0.002 0.000 0.202 325 D C 2.001 178.390 176.300 0.149 0.000 0.974 325 D CA 1.399 55.472 54.000 0.123 0.000 0.841 325 D CB -0.279 40.584 40.800 0.106 0.000 0.953 325 D HN 0.483 nan 8.370 nan 0.000 0.478 326 Y N 1.609 121.952 120.300 0.072 0.000 2.128 326 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 326 Y C 2.223 178.176 175.900 0.090 0.000 1.154 326 Y CA 1.371 59.521 58.100 0.082 0.000 1.149 326 Y CB -0.398 38.107 38.460 0.075 0.000 0.976 326 Y HN -0.103 nan 8.280 nan 0.000 0.505 327 L N 0.373 121.689 121.223 0.154 0.000 2.056 327 L HA -0.208 4.130 4.340 -0.002 0.000 0.207 327 L C 2.447 179.374 176.870 0.095 0.000 1.078 327 L CA 1.844 56.762 54.840 0.130 0.000 0.749 327 L CB -0.567 41.598 42.059 0.175 0.000 0.901 327 L HN 0.266 nan 8.230 nan 0.000 0.433 328 R N 0.035 120.582 120.500 0.079 0.000 2.339 328 R HA -0.054 4.284 4.340 -0.002 0.000 0.199 328 R C 1.125 177.420 176.300 -0.008 0.000 1.018 328 R CA 0.792 56.922 56.100 0.049 0.000 1.036 328 R CB -0.191 30.150 30.300 0.069 0.000 0.899 328 R HN 0.460 nan 8.270 nan 0.000 0.473 329 E N 0.703 120.875 120.200 -0.046 0.000 2.453 329 E HA 0.046 4.395 4.350 -0.002 0.000 0.211 329 E C 0.676 177.190 176.600 -0.145 0.000 0.897 329 E CA 0.048 56.406 56.400 -0.070 0.000 1.063 329 E CB 0.496 30.178 29.700 -0.029 0.000 1.080 329 E HN 0.419 nan 8.360 nan 0.000 0.512 330 C N 1.556 120.699 119.300 -0.261 0.000 2.775 330 C HA 0.149 4.608 4.460 -0.002 0.000 0.391 330 C C 0.736 175.603 174.990 -0.205 0.000 1.295 330 C CA -1.121 57.695 59.018 -0.336 0.000 2.119 330 C CB -0.145 27.281 27.740 -0.524 0.000 2.705 330 C HN 0.253 nan 8.230 nan 0.000 0.710 331 N N 1.533 120.141 118.700 -0.154 0.000 2.422 331 N HA 0.176 4.915 4.740 -0.002 0.000 0.264 331 N C 0.926 176.365 175.510 -0.119 0.000 1.063 331 N CA -0.226 52.758 53.050 -0.111 0.000 0.959 331 N CB 0.550 39.004 38.487 -0.055 0.000 1.087 331 N HN 0.720 nan 8.380 nan 0.000 0.483 332 R N 1.855 122.247 120.500 -0.180 0.000 2.235 332 R HA -0.015 4.324 4.340 -0.002 0.000 0.213 332 R C 1.414 177.666 176.300 -0.079 0.000 1.059 332 R CA 0.542 56.519 56.100 -0.206 0.000 0.997 332 R CB 0.259 30.307 30.300 -0.420 0.000 0.884 332 R HN 0.632 nan 8.270 nan 0.000 0.462 333 Q N 0.747 120.513 119.800 -0.057 0.000 2.083 333 Q HA -0.152 4.186 4.340 -0.002 0.000 0.198 333 Q C 1.856 177.862 176.000 0.010 0.000 0.969 333 Q CA 1.291 57.082 55.803 -0.019 0.000 0.838 333 Q CB 0.017 28.744 28.738 -0.017 0.000 0.900 333 Q HN 0.455 nan 8.270 nan 0.000 0.436 334 E N 0.303 120.515 120.200 0.020 0.000 2.015 334 E HA -0.086 4.262 4.350 -0.002 0.000 0.191 334 E C 0.166 176.798 176.600 0.053 0.000 0.991 334 E CA 0.722 57.165 56.400 0.071 0.000 0.802 334 E CB 0.384 30.146 29.700 0.102 0.000 0.759 334 E HN 0.017 nan 8.360 nan 0.000 0.447 335 V N 4.373 124.308 119.914 0.034 0.000 2.153 335 V HA 0.022 4.141 4.120 -0.002 0.000 0.250 335 V C -0.059 176.092 176.094 0.095 0.000 1.334 335 V CA -0.452 61.855 62.300 0.012 0.000 1.249 335 V CB -0.811 31.067 31.823 0.092 0.000 1.371 335 V HN 0.290 nan 8.190 nan 0.000 0.498 336 N N 3.572 122.302 118.700 0.050 0.000 2.495 336 N HA 0.441 5.179 4.740 -0.002 0.000 0.294 336 N C 1.396 176.957 175.510 0.085 0.000 1.276 336 N CA -0.181 52.922 53.050 0.088 0.000 0.973 336 N CB 0.651 39.170 38.487 0.054 0.000 1.143 336 N HN 0.197 nan 8.380 nan 0.000 0.589 337 A N -0.350 122.519 122.820 0.081 0.000 1.948 337 A HA -0.140 4.179 4.320 -0.002 0.000 0.220 337 A C 2.102 179.737 177.584 0.085 0.000 1.177 337 A CA 2.086 54.161 52.037 0.063 0.000 0.636 337 A CB -1.113 17.922 19.000 0.058 0.000 0.815 337 A HN 0.504 nan 8.150 nan 0.000 0.449 338 V N -0.458 119.520 119.914 0.106 0.000 2.515 338 V HA -0.145 3.973 4.120 -0.002 0.000 0.250 338 V C 2.334 178.557 176.094 0.214 0.000 1.058 338 V CA 2.186 64.602 62.300 0.194 0.000 1.064 338 V CB -0.245 31.675 31.823 0.162 0.000 0.675 338 V HN 0.324 nan 8.190 nan 0.000 0.461 339 V N 0.156 120.122 119.914 0.087 0.000 2.379 339 V HA -0.200 3.918 4.120 -0.002 0.000 0.245 339 V C 2.421 178.510 176.094 -0.009 0.000 1.044 339 V CA 2.136 64.443 62.300 0.012 0.000 1.036 339 V CB -0.520 31.181 31.823 -0.204 0.000 0.664 339 V HN 0.490 nan 8.190 nan 0.000 0.453 340 L N -0.668 120.535 121.223 -0.033 0.000 2.042 340 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 340 L C 2.459 179.277 176.870 -0.088 0.000 1.076 340 L CA 1.630 56.410 54.840 -0.100 0.000 0.749 340 L CB -0.623 41.344 42.059 -0.152 0.000 0.893 340 L HN 0.309 nan 8.230 nan 0.000 0.432 341 L N -1.483 119.748 121.223 0.012 0.000 2.046 341 L HA -0.272 4.066 4.340 -0.002 0.000 0.208 341 L C 2.692 179.464 176.870 -0.163 0.000 1.077 341 L CA 1.245 56.120 54.840 0.057 0.000 0.747 341 L CB -0.664 41.564 42.059 0.282 0.000 0.896 341 L HN 0.233 nan 8.230 nan 0.000 0.432 342 Y N 0.645 120.669 120.300 -0.460 0.000 2.224 342 Y HA -0.259 4.290 4.550 -0.003 0.000 0.289 342 Y C 2.474 178.118 175.900 -0.428 0.000 1.146 342 Y CA 1.419 59.032 58.100 -0.811 0.000 1.182 342 Y CB -0.287 37.824 38.460 -0.582 0.000 0.983 342 Y HN 0.090 nan 8.280 nan 0.000 0.524 343 M N -0.587 118.793 119.600 -0.367 0.000 2.132 343 M HA -0.139 4.340 4.480 -0.002 0.000 0.263 343 M C 2.485 178.572 176.300 -0.356 0.000 1.065 343 M CA 1.662 56.728 55.300 -0.389 0.000 1.122 343 M CB -0.674 31.784 32.600 -0.236 0.000 1.365 343 M HN 0.341 nan 8.290 nan 0.000 0.411 344 A N 0.144 122.738 122.820 -0.378 0.000 1.933 344 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 344 A C 2.209 179.483 177.584 -0.517 0.000 1.175 344 A CA 2.161 53.882 52.037 -0.527 0.000 0.628 344 A CB -1.132 17.327 19.000 -0.901 0.000 0.814 344 A HN 0.460 nan 8.150 nan 0.000 0.444 345 T N 0.171 114.473 114.554 -0.420 0.000 2.746 345 T HA -0.179 4.169 4.350 -0.002 0.000 0.267 345 T C 2.049 176.709 174.700 -0.067 0.000 1.039 345 T CA 1.763 63.781 62.100 -0.137 0.000 1.142 345 T CB -0.265 68.555 68.868 -0.080 0.000 0.866 345 T HN 0.644 nan 8.240 nan 0.000 0.444 346 Q N 0.186 119.842 119.800 -0.240 0.000 2.079 346 Q HA 0.018 4.357 4.340 -0.002 0.000 0.200 346 Q C 2.360 178.256 176.000 -0.173 0.000 0.974 346 Q CA 1.148 56.818 55.803 -0.222 0.000 0.840 346 Q CB -0.357 28.146 28.738 -0.392 0.000 0.898 346 Q HN 0.514 nan 8.270 nan 0.000 0.430 347 I N 0.880 121.352 120.570 -0.162 0.000 2.226 347 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 347 I C 2.535 178.561 176.117 -0.153 0.000 1.100 347 I CA 1.347 62.586 61.300 -0.100 0.000 1.374 347 I CB -0.345 37.675 38.000 0.033 0.000 1.057 347 I HN 0.208 nan 8.210 nan 0.000 0.413 348 S N -0.796 114.830 115.700 -0.123 0.000 2.423 348 S HA -0.159 4.310 4.470 -0.002 0.000 0.231 348 S C 2.079 176.530 174.600 -0.247 0.000 1.014 348 S CA 1.250 59.306 58.200 -0.241 0.000 0.965 348 S CB -0.413 62.769 63.200 -0.030 0.000 0.785 348 S HN 0.416 nan 8.310 nan 0.000 0.495 349 S N 1.900 117.436 115.700 -0.274 0.000 2.371 349 S HA 0.098 4.567 4.470 -0.002 0.000 0.224 349 S C 2.138 176.440 174.600 -0.497 0.000 1.029 349 S CA 1.018 58.919 58.200 -0.498 0.000 0.978 349 S CB -0.851 62.155 63.200 -0.323 0.000 0.833 349 S HN 0.754 nan 8.310 nan 0.000 0.466 350 A N 1.922 124.436 122.820 -0.510 0.000 1.902 350 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 350 A C 2.229 179.464 177.584 -0.581 0.000 1.181 350 A CA 1.673 53.285 52.037 -0.708 0.000 0.623 350 A CB -0.575 18.162 19.000 -0.439 0.000 0.818 350 A HN 0.552 nan 8.150 nan 0.000 0.443 351 M N -0.574 118.669 119.600 -0.596 0.000 2.319 351 M HA -0.067 4.412 4.480 -0.002 0.000 0.265 351 M C 1.926 177.853 176.300 -0.621 0.000 1.068 351 M CA 1.463 56.245 55.300 -0.862 0.000 1.118 351 M CB -1.303 30.237 32.600 -1.767 0.000 1.395 351 M HN 0.724 nan 8.290 nan 0.000 0.435 352 E N -0.405 119.574 120.200 -0.368 0.000 2.150 352 E HA -0.240 4.108 4.350 -0.002 0.000 0.193 352 E C 2.013 178.554 176.600 -0.098 0.000 0.985 352 E CA 1.070 57.409 56.400 -0.101 0.000 0.814 352 E CB -0.144 29.511 29.700 -0.075 0.000 0.752 352 E HN 0.510 nan 8.360 nan 0.000 0.466 353 Y N 1.057 121.155 120.300 -0.337 0.000 2.184 353 Y HA -0.128 4.421 4.550 -0.002 0.000 0.290 353 Y C 1.960 177.711 175.900 -0.249 0.000 1.129 353 Y CA 1.559 59.484 58.100 -0.292 0.000 1.144 353 Y CB -0.135 38.041 38.460 -0.474 0.000 0.995 353 Y HN 0.001 nan 8.280 nan 0.000 0.513 354 L N 0.320 121.437 121.223 -0.176 0.000 2.079 354 L HA -0.234 4.104 4.340 -0.002 0.000 0.210 354 L C 2.515 179.346 176.870 -0.064 0.000 1.081 354 L CA 1.988 56.733 54.840 -0.159 0.000 0.752 354 L CB -0.681 41.308 42.059 -0.118 0.000 0.896 354 L HN 0.367 nan 8.230 nan 0.000 0.433 355 E N 0.846 121.023 120.200 -0.037 0.000 2.077 355 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 355 E C 2.127 178.715 176.600 -0.020 0.000 0.989 355 E CA 1.240 57.677 56.400 0.063 0.000 0.800 355 E CB 0.131 29.939 29.700 0.179 0.000 0.746 355 E HN 0.410 nan 8.360 nan 0.000 0.452 356 K N 0.077 120.411 120.400 -0.109 0.000 2.063 356 K HA -0.146 4.172 4.320 -0.002 0.000 0.208 356 K C 1.725 178.224 176.600 -0.169 0.000 1.048 356 K CA 1.269 57.468 56.287 -0.146 0.000 0.928 356 K CB 0.000 32.364 32.500 -0.226 0.000 0.713 356 K HN -0.112 nan 8.250 nan 0.000 0.442 357 K N 0.813 121.069 120.400 -0.239 0.000 2.437 357 K HA 0.081 4.399 4.320 -0.002 0.000 0.198 357 K C -0.131 176.460 176.600 -0.016 0.000 1.024 357 K CA -0.033 56.156 56.287 -0.164 0.000 1.148 357 K CB -0.222 32.119 32.500 -0.265 0.000 0.860 357 K HN 0.109 nan 8.250 nan 0.000 0.515 358 N N 0.669 119.370 118.700 0.002 0.000 2.716 358 N HA -0.266 4.473 4.740 -0.002 0.000 0.250 358 N C -1.319 174.232 175.510 0.069 0.000 1.033 358 N CA 0.444 53.516 53.050 0.036 0.000 0.727 358 N CB -1.143 37.350 38.487 0.010 0.000 0.950 358 N HN 0.234 nan 8.380 nan 0.000 0.541 359 F N 0.929 120.850 119.950 -0.048 0.000 2.388 359 F HA 0.506 5.031 4.527 -0.002 0.000 0.358 359 F C 0.544 176.356 175.800 0.019 0.000 1.122 359 F CA -0.833 57.148 58.000 -0.032 0.000 1.056 359 F CB 0.614 39.566 39.000 -0.080 0.000 1.155 359 F HN -0.008 nan 8.300 nan 0.000 0.461 360 I N 6.730 127.238 120.570 -0.104 0.000 2.371 360 I HA 0.046 4.215 4.170 -0.002 0.000 0.290 360 I C 1.256 177.462 176.117 0.148 0.000 1.028 360 I CA -0.191 61.151 61.300 0.071 0.000 1.345 360 I CB 0.957 38.969 38.000 0.020 0.000 1.407 360 I HN 0.731 nan 8.210 nan 0.000 0.501 361 H N 6.993 126.197 119.070 0.224 0.000 2.284 361 H HA -0.050 4.505 4.556 -0.002 0.000 0.304 361 H C 1.547 176.945 175.328 0.118 0.000 1.069 361 H CA 1.668 57.868 56.048 0.253 0.000 1.327 361 H CB 0.428 30.320 29.762 0.217 0.000 1.387 361 H HN 0.621 nan 8.280 nan 0.000 0.498 362 R N -0.360 120.334 120.500 0.324 0.000 3.590 362 R HA -0.136 4.203 4.340 -0.002 0.000 0.463 362 R C -0.572 175.819 176.300 0.151 0.000 0.657 362 R CA 1.502 57.654 56.100 0.086 0.000 1.512 362 R CB -1.737 28.468 30.300 -0.157 0.000 2.154 362 R HN 0.480 nan 8.270 nan 0.000 0.409 363 D N 0.504 121.147 120.400 0.405 0.000 2.740 363 D HA 0.130 4.769 4.640 -0.002 0.000 0.301 363 D C -0.256 176.065 176.300 0.035 0.000 1.408 363 D CA -0.393 53.753 54.000 0.244 0.000 0.808 363 D CB 0.047 41.013 40.800 0.278 0.000 1.128 363 D HN -0.036 nan 8.370 nan 0.000 0.465 364 L N 1.851 122.982 121.223 -0.153 0.000 2.477 364 L HA 0.437 4.776 4.340 -0.002 0.000 0.272 364 L C -0.208 176.654 176.870 -0.014 0.000 1.157 364 L CA 0.314 54.973 54.840 -0.303 0.000 0.889 364 L CB 0.137 42.101 42.059 -0.158 0.000 1.158 364 L HN 0.150 nan 8.230 nan 0.000 0.473 365 A N 3.873 126.659 122.820 -0.056 0.000 2.544 365 A HA 0.658 4.976 4.320 -0.002 0.000 0.291 365 A C 0.487 178.084 177.584 0.023 0.000 1.055 365 A CA -0.162 51.871 52.037 -0.007 0.000 0.651 365 A CB 0.010 18.686 19.000 -0.539 0.000 1.296 365 A HN 1.026 nan 8.150 nan 0.000 0.431 366 A N 0.507 123.401 122.820 0.124 0.000 1.940 366 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 366 A C 1.918 179.523 177.584 0.035 0.000 1.176 366 A CA 2.176 54.268 52.037 0.091 0.000 0.631 366 A CB -0.707 18.386 19.000 0.155 0.000 0.814 366 A HN 1.155 nan 8.150 nan 0.000 0.446 367 R N -0.987 119.506 120.500 -0.013 0.000 2.241 367 R HA -0.026 4.312 4.340 -0.002 0.000 0.224 367 R C 0.394 176.680 176.300 -0.024 0.000 1.101 367 R CA 1.496 57.576 56.100 -0.034 0.000 0.995 367 R CB -0.420 29.821 30.300 -0.100 0.000 0.870 367 R HN 0.318 nan 8.270 nan 0.000 0.463 368 N N 0.105 118.794 118.700 -0.018 0.000 2.321 368 N HA 0.143 4.882 4.740 -0.002 0.000 0.242 368 N C -1.197 174.336 175.510 0.039 0.000 1.141 368 N CA -0.129 52.938 53.050 0.029 0.000 0.864 368 N CB 0.725 39.264 38.487 0.087 0.000 1.100 368 N HN 0.143 nan 8.380 nan 0.000 0.510 369 C N 1.107 120.412 119.300 0.008 0.000 2.408 369 C HA 0.568 5.026 4.460 -0.002 0.000 0.321 369 C C -0.388 174.583 174.990 -0.033 0.000 1.245 369 C CA -0.834 58.178 59.018 -0.011 0.000 1.523 369 C CB 0.845 28.572 27.740 -0.023 0.000 2.178 369 C HN 0.119 nan 8.230 nan 0.000 0.488 370 L N 3.444 124.632 121.223 -0.057 0.000 2.342 370 L HA 0.711 5.050 4.340 -0.002 0.000 0.271 370 L C -0.095 176.697 176.870 -0.129 0.000 1.008 370 L CA -0.331 54.456 54.840 -0.089 0.000 0.818 370 L CB 1.721 43.721 42.059 -0.099 0.000 1.296 370 L HN 0.427 nan 8.230 nan 0.000 0.427 371 V N 1.574 121.392 119.914 -0.161 0.000 2.483 371 V HA 0.878 4.996 4.120 -0.002 0.000 0.295 371 V C 0.543 176.587 176.094 -0.084 0.000 1.035 371 V CA -0.363 61.799 62.300 -0.230 0.000 0.896 371 V CB 1.178 32.668 31.823 -0.556 0.000 0.986 371 V HN 0.895 nan 8.190 nan 0.000 0.447 372 G N 2.300 111.062 108.800 -0.063 0.000 3.119 372 G HA2 0.565 4.524 3.960 -0.002 0.000 0.206 372 G HA3 0.565 4.524 3.960 -0.002 0.000 0.206 372 G C -0.754 174.222 174.900 0.127 0.000 1.313 372 G CA -0.452 44.692 45.100 0.074 0.000 1.010 372 G HN 0.566 nan 8.290 nan 0.000 0.578 373 E N 0.513 120.795 120.200 0.137 0.000 2.383 373 E HA 0.207 4.555 4.350 -0.002 0.000 0.264 373 E C 0.164 176.735 176.600 -0.048 0.000 1.050 373 E CA -0.018 56.440 56.400 0.096 0.000 0.896 373 E CB 0.221 29.991 29.700 0.117 0.000 0.982 373 E HN 0.389 nan 8.360 nan 0.000 0.424 374 N N 4.162 122.764 118.700 -0.164 0.000 2.714 374 N HA -0.237 4.502 4.740 -0.002 0.000 0.253 374 N C -0.837 174.610 175.510 -0.104 0.000 1.024 374 N CA 1.110 54.038 53.050 -0.204 0.000 0.726 374 N CB -1.244 37.225 38.487 -0.030 0.000 0.908 374 N HN 0.635 nan 8.380 nan 0.000 0.542 375 H N -3.184 115.869 119.070 -0.029 0.000 2.861 375 H HA -0.209 4.346 4.556 -0.002 0.000 0.289 375 H C 0.822 176.107 175.328 -0.071 0.000 1.176 375 H CA 0.928 56.961 56.048 -0.026 0.000 1.146 375 H CB -1.472 28.388 29.762 0.163 0.000 1.330 375 H HN 0.545 nan 8.280 nan 0.000 0.379 376 L N 0.874 122.086 121.223 -0.018 0.000 2.416 376 L HA 0.274 4.613 4.340 -0.002 0.000 0.272 376 L C 0.161 176.932 176.870 -0.164 0.000 1.161 376 L CA -0.017 54.778 54.840 -0.075 0.000 0.845 376 L CB 0.641 42.682 42.059 -0.030 0.000 1.119 376 L HN -0.028 nan 8.230 nan 0.000 0.464 377 V N 5.507 125.290 119.914 -0.219 0.000 2.638 377 V HA 0.454 4.572 4.120 -0.002 0.000 0.306 377 V C -0.530 175.471 176.094 -0.154 0.000 1.052 377 V CA -0.842 61.337 62.300 -0.201 0.000 0.885 377 V CB 2.061 33.739 31.823 -0.241 0.000 0.999 377 V HN 0.713 nan 8.190 nan 0.000 0.424 378 K N 3.182 123.515 120.400 -0.111 0.000 2.378 378 K HA 0.685 5.004 4.320 -0.002 0.000 0.252 378 K C -1.217 175.361 176.600 -0.038 0.000 0.931 378 K CA -0.839 55.403 56.287 -0.075 0.000 0.794 378 K CB 2.875 35.343 32.500 -0.053 0.000 1.181 378 K HN 0.397 nan 8.250 nan 0.000 0.425 379 V N 2.307 122.210 119.914 -0.018 0.000 2.530 379 V HA 0.379 4.497 4.120 -0.002 0.000 0.282 379 V C 0.175 176.392 176.094 0.204 0.000 1.048 379 V CA -0.127 62.216 62.300 0.071 0.000 0.997 379 V CB 1.044 32.897 31.823 0.050 0.000 0.987 379 V HN 0.950 nan 8.190 nan 0.000 0.477 380 A N 2.983 125.939 122.820 0.225 0.000 2.387 380 A HA 0.702 5.021 4.320 -0.002 0.000 0.298 380 A C 0.166 177.801 177.584 0.084 0.000 1.165 380 A CA -0.467 51.658 52.037 0.147 0.000 0.814 380 A CB 0.775 19.783 19.000 0.014 0.000 1.357 380 A HN 0.823 nan 8.150 nan 0.000 0.443 381 D N -0.755 119.484 120.400 -0.268 0.000 2.751 381 D HA -0.170 4.468 4.640 -0.002 0.000 0.233 381 D C -0.321 175.668 176.300 -0.519 0.000 1.149 381 D CA 1.544 55.322 54.000 -0.369 0.000 0.682 381 D CB -1.718 39.015 40.800 -0.112 0.000 1.068 381 D HN 0.536 nan 8.370 nan 0.000 0.429 382 F N -1.285 118.368 119.950 -0.495 0.000 2.504 382 F HA 0.455 4.980 4.527 -0.003 0.000 0.369 382 F C 1.679 177.376 175.800 -0.173 0.000 1.082 382 F CA -0.293 57.234 58.000 -0.787 0.000 1.216 382 F CB 0.601 39.290 39.000 -0.519 0.000 1.108 382 F HN 0.022 nan 8.300 nan 0.000 0.554 383 G N 3.140 111.925 108.800 -0.026 0.000 2.168 383 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.263 383 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.263 383 G C 0.836 175.607 174.900 -0.215 0.000 0.977 383 G CA 0.387 45.456 45.100 -0.051 0.000 0.659 383 G HN 0.828 nan 8.290 nan 0.000 0.533 384 L N 1.134 122.145 121.223 -0.353 0.000 2.129 384 L HA -0.193 4.145 4.340 -0.002 0.000 0.212 384 L C 3.113 179.602 176.870 -0.634 0.000 1.087 384 L CA 2.644 57.166 54.840 -0.532 0.000 0.757 384 L CB -0.435 41.193 42.059 -0.717 0.000 0.896 384 L HN 0.662 nan 8.230 nan 0.000 0.434 385 S N -0.674 114.709 115.700 -0.528 0.000 2.419 385 S HA -0.223 4.245 4.470 -0.002 0.000 0.235 385 S C 1.806 176.308 174.600 -0.164 0.000 1.019 385 S CA 0.819 58.850 58.200 -0.281 0.000 0.982 385 S CB -0.471 62.675 63.200 -0.090 0.000 0.789 385 S HN 0.491 nan 8.310 nan 0.000 0.490 386 R N -0.080 120.311 120.500 -0.183 0.000 2.313 386 R HA 0.261 4.600 4.340 -0.002 0.000 0.199 386 R C 0.365 176.617 176.300 -0.081 0.000 0.958 386 R CA 0.067 56.092 56.100 -0.125 0.000 1.047 386 R CB -0.188 30.017 30.300 -0.159 0.000 0.955 386 R HN 0.308 nan 8.270 nan 0.000 0.481 387 L N -0.009 121.165 121.223 -0.083 0.000 2.667 387 L HA 0.275 4.613 4.340 -0.002 0.000 0.232 387 L C -0.197 176.795 176.870 0.203 0.000 1.138 387 L CA 0.775 55.649 54.840 0.056 0.000 0.921 387 L CB 0.293 42.356 42.059 0.007 0.000 1.180 387 L HN 0.034 nan 8.230 nan 0.000 0.487 388 M N -1.153 118.505 119.600 0.097 0.000 2.378 388 M HA 0.339 4.818 4.480 -0.002 0.000 0.289 388 M C 0.628 176.963 176.300 0.059 0.000 1.136 388 M CA 0.038 55.403 55.300 0.109 0.000 0.917 388 M CB 1.802 34.483 32.600 0.136 0.000 1.669 388 M HN 0.046 nan 8.290 nan 0.000 0.461 389 T N -3.334 111.249 114.554 0.050 0.000 3.016 389 T HA 0.196 4.545 4.350 -0.002 0.000 0.271 389 T C 1.290 175.989 174.700 -0.003 0.000 0.968 389 T CA 0.479 62.586 62.100 0.012 0.000 0.891 389 T CB 0.186 69.081 68.868 0.046 0.000 1.149 389 T HN 0.802 nan 8.240 nan 0.000 0.524 390 G N 1.344 110.151 108.800 0.012 0.000 2.443 390 G HA2 -0.041 3.917 3.960 -0.002 0.000 0.219 390 G HA3 -0.041 3.917 3.960 -0.002 0.000 0.219 390 G C 1.032 175.931 174.900 -0.002 0.000 1.131 390 G CA 0.675 45.783 45.100 0.013 0.000 0.775 390 G HN 0.483 nan 8.290 nan 0.000 0.547 391 D N -0.670 119.710 120.400 -0.033 0.000 2.367 391 D HA 0.098 4.737 4.640 -0.002 0.000 0.207 391 D C 2.516 178.738 176.300 -0.129 0.000 1.034 391 D CA 0.356 54.322 54.000 -0.056 0.000 0.861 391 D CB 0.138 40.905 40.800 -0.055 0.000 0.943 391 D HN 0.079 nan 8.370 nan 0.000 0.515 392 T N 0.064 114.476 114.554 -0.238 0.000 2.701 392 T HA -0.243 4.106 4.350 -0.002 0.000 0.265 392 T C 0.349 174.712 174.700 -0.563 0.000 1.032 392 T CA 1.444 63.251 62.100 -0.488 0.000 1.158 392 T CB -0.366 68.003 68.868 -0.832 0.000 0.854 392 T HN 0.236 nan 8.240 nan 0.000 0.463 393 Y N -0.254 120.043 120.300 -0.005 0.000 2.457 393 Y HA 0.601 5.150 4.550 -0.002 0.000 0.333 393 Y C 0.455 176.349 175.900 -0.010 0.000 1.119 393 Y CA -1.084 57.013 58.100 -0.005 0.000 1.143 393 Y CB 1.885 40.348 38.460 0.004 0.000 1.230 393 Y HN -0.176 nan 8.280 nan 0.000 0.469 394 T N -0.251 114.398 114.554 0.159 0.000 2.956 394 T HA 0.562 4.911 4.350 -0.002 0.000 0.312 394 T C 0.107 174.868 174.700 0.101 0.000 1.151 394 T CA -0.116 62.042 62.100 0.097 0.000 1.024 394 T CB 1.246 70.141 68.868 0.046 0.000 1.140 394 T HN 0.787 nan 8.240 nan 0.000 0.473 395 A N 2.553 125.425 122.820 0.088 0.000 2.169 395 A HA 0.189 4.508 4.320 -0.002 0.000 0.212 395 A C 0.806 178.435 177.584 0.074 0.000 1.153 395 A CA 0.564 52.639 52.037 0.063 0.000 0.756 395 A CB -0.891 18.131 19.000 0.036 0.000 0.813 395 A HN 0.931 nan 8.150 nan 0.000 0.471 396 H N 0.235 119.309 119.070 0.006 0.000 2.764 396 H HA 0.465 5.020 4.556 -0.002 0.000 0.341 396 H C 0.714 176.043 175.328 0.001 0.000 1.072 396 H CA -0.205 55.843 56.048 0.001 0.000 1.444 396 H CB 0.675 30.435 29.762 -0.003 0.000 1.458 396 H HN 0.353 nan 8.280 nan 0.000 0.572 397 A N 3.986 126.873 122.820 0.112 0.000 2.565 397 A HA 0.378 4.697 4.320 -0.002 0.000 0.237 397 A C 1.359 179.066 177.584 0.204 0.000 1.053 397 A CA 0.700 52.810 52.037 0.123 0.000 0.755 397 A CB -1.004 18.017 19.000 0.034 0.000 0.980 397 A HN 1.341 nan 8.150 nan 0.000 0.506 398 G N 0.942 109.803 108.800 0.101 0.000 2.509 398 G HA2 0.385 4.343 3.960 -0.002 0.000 0.259 398 G HA3 0.385 4.343 3.960 -0.002 0.000 0.259 398 G C 0.249 175.184 174.900 0.059 0.000 1.169 398 G CA 0.609 45.761 45.100 0.087 0.000 0.953 398 G HN 2.779 nan 8.290 nan 0.000 0.563 399 A N -0.987 121.849 122.820 0.026 0.000 2.599 399 A HA 0.807 5.125 4.320 -0.002 0.000 0.290 399 A C -0.441 176.913 177.584 -0.382 0.000 1.101 399 A CA 0.672 52.576 52.037 -0.222 0.000 0.674 399 A CB 1.540 20.303 19.000 -0.394 0.000 1.277 399 A HN 1.190 nan 8.150 nan 0.000 0.419 400 K N 0.366 120.467 120.400 -0.499 0.000 2.156 400 K HA 0.696 5.015 4.320 -0.002 0.000 0.271 400 K C -1.730 174.570 176.600 -0.500 0.000 0.995 400 K CA -0.096 55.984 56.287 -0.344 0.000 0.890 400 K CB 0.450 32.819 32.500 -0.220 0.000 1.073 400 K HN 0.477 nan 8.250 nan 0.000 0.454 401 F N 2.816 122.785 119.950 0.030 0.000 2.662 401 F HA 0.352 4.878 4.527 -0.002 0.000 0.312 401 F C -2.053 173.805 175.800 0.096 0.000 1.113 401 F CA -1.964 56.089 58.000 0.089 0.000 0.951 401 F CB 1.663 40.740 39.000 0.129 0.000 1.344 401 F HN 0.424 nan 8.300 nan 0.000 0.462 402 P HA 0.203 nan 4.420 nan 0.000 0.225 402 P C 0.974 178.544 177.300 0.449 0.000 1.830 402 P CA -0.051 63.231 63.100 0.304 0.000 1.051 402 P CB 0.043 31.839 31.700 0.160 0.000 1.929 403 I N 1.804 122.578 120.570 0.340 0.000 2.181 403 I HA -0.334 3.835 4.170 -0.002 0.000 0.240 403 I C 1.830 178.052 176.117 0.175 0.000 1.006 403 I CA 2.016 63.439 61.300 0.204 0.000 1.284 403 I CB -1.259 36.810 38.000 0.115 0.000 0.990 403 I HN 0.316 nan 8.210 nan 0.000 0.408 404 K N -1.177 119.360 120.400 0.228 0.000 2.555 404 K HA -0.133 4.186 4.320 -0.002 0.000 0.193 404 K C 1.607 178.223 176.600 0.027 0.000 1.032 404 K CA 0.668 56.976 56.287 0.035 0.000 1.004 404 K CB -0.016 32.403 32.500 -0.135 0.000 0.804 404 K HN 0.522 nan 8.250 nan 0.000 0.496 405 W N 1.085 122.535 121.300 0.250 0.000 3.008 405 W HA 0.117 4.776 4.660 -0.002 0.000 0.355 405 W C -0.160 176.568 176.519 0.348 0.000 1.095 405 W CA -0.209 57.333 57.345 0.329 0.000 1.738 405 W CB 0.660 30.278 29.460 0.264 0.000 1.091 405 W HN -0.208 nan 8.180 nan 0.000 0.574 406 T N 1.674 116.451 114.554 0.370 0.000 2.771 406 T HA 0.493 4.841 4.350 -0.002 0.000 0.291 406 T C 0.448 174.937 174.700 -0.350 0.000 0.954 406 T CA -0.262 61.912 62.100 0.123 0.000 1.045 406 T CB 1.916 70.802 68.868 0.031 0.000 0.917 406 T HN -0.006 nan 8.240 nan 0.000 0.484 407 A N 5.450 127.943 122.820 -0.545 0.000 2.483 407 A HA 0.334 4.653 4.320 -0.002 0.000 0.238 407 A C -1.097 175.940 177.584 -0.911 0.000 1.070 407 A CA -1.120 50.182 52.037 -1.225 0.000 0.770 407 A CB -0.151 18.483 19.000 -0.609 0.000 1.008 407 A HN 0.523 nan 8.150 nan 0.000 0.497 408 P HA -0.239 nan 4.420 nan 0.000 0.215 408 P C 1.403 178.470 177.300 -0.389 0.000 1.157 408 P CA 1.771 64.501 63.100 -0.617 0.000 0.874 408 P CB 0.072 31.145 31.700 -1.045 0.000 0.790 409 E N -0.489 119.421 120.200 -0.483 0.000 2.204 409 E HA -0.112 4.237 4.350 -0.002 0.000 0.194 409 E C 1.642 178.133 176.600 -0.182 0.000 0.989 409 E CA 1.431 57.710 56.400 -0.201 0.000 0.824 409 E CB -1.116 28.442 29.700 -0.237 0.000 0.756 409 E HN 0.166 nan 8.360 nan 0.000 0.477 410 S N 1.099 116.557 115.700 -0.403 0.000 2.371 410 S HA 0.057 4.525 4.470 -0.002 0.000 0.224 410 S C 2.121 176.378 174.600 -0.571 0.000 1.029 410 S CA 0.654 58.498 58.200 -0.594 0.000 0.978 410 S CB -0.195 62.551 63.200 -0.757 0.000 0.833 410 S HN 0.201 nan 8.310 nan 0.000 0.466 411 L N 1.039 121.860 121.223 -0.669 0.000 2.093 411 L HA -0.098 4.240 4.340 -0.002 0.000 0.208 411 L C 2.712 179.231 176.870 -0.585 0.000 1.085 411 L CA 1.217 55.509 54.840 -0.914 0.000 0.755 411 L CB -0.571 41.100 42.059 -0.647 0.000 0.904 411 L HN 0.326 nan 8.230 nan 0.000 0.435 412 A N -1.043 121.487 122.820 -0.484 0.000 1.930 412 A HA -0.138 4.180 4.320 -0.002 0.000 0.215 412 A C 1.507 178.675 177.584 -0.693 0.000 1.176 412 A CA 1.260 52.916 52.037 -0.634 0.000 0.632 412 A CB -0.344 18.278 19.000 -0.630 0.000 0.819 412 A HN 0.478 nan 8.150 nan 0.000 0.445 413 Y N -2.302 117.913 120.300 -0.142 0.000 2.527 413 Y HA 0.251 4.800 4.550 -0.002 0.000 0.247 413 Y C 0.723 176.605 175.900 -0.030 0.000 1.138 413 Y CA -0.396 57.660 58.100 -0.073 0.000 1.228 413 Y CB 0.060 38.470 38.460 -0.083 0.000 1.252 413 Y HN 0.379 nan 8.280 nan 0.000 0.531 414 N N 1.536 120.300 118.700 0.105 0.000 2.740 414 N HA -0.234 4.505 4.740 -0.002 0.000 0.248 414 N C -1.096 174.436 175.510 0.036 0.000 1.062 414 N CA 0.666 53.829 53.050 0.188 0.000 0.704 414 N CB -0.810 37.816 38.487 0.231 0.000 0.968 414 N HN 0.402 nan 8.380 nan 0.000 0.547 415 K N 0.197 120.451 120.400 -0.243 0.000 2.371 415 K HA 0.526 4.845 4.320 -0.002 0.000 0.251 415 K C -0.796 175.525 176.600 -0.466 0.000 0.934 415 K CA -0.560 55.640 56.287 -0.146 0.000 0.798 415 K CB 1.099 33.574 32.500 -0.042 0.000 1.204 415 K HN 0.011 nan 8.250 nan 0.000 0.427 416 F N 0.071 120.062 119.950 0.069 0.000 2.611 416 F HA 0.526 5.052 4.527 -0.002 0.000 0.324 416 F C 0.496 176.326 175.800 0.050 0.000 1.061 416 F CA -0.548 57.495 58.000 0.070 0.000 0.954 416 F CB 2.167 41.227 39.000 0.100 0.000 1.301 416 F HN 0.612 nan 8.300 nan 0.000 0.482 417 S N 0.112 115.966 115.700 0.256 0.000 2.672 417 S HA 0.477 4.945 4.470 -0.002 0.000 0.271 417 S C 0.109 174.829 174.600 0.199 0.000 1.171 417 S CA -0.823 57.476 58.200 0.165 0.000 0.817 417 S CB 0.907 64.158 63.200 0.085 0.000 1.150 417 S HN 0.378 nan 8.310 nan 0.000 0.478 418 I N 1.112 121.781 120.570 0.166 0.000 2.361 418 I HA -0.087 4.081 4.170 -0.002 0.000 0.251 418 I C 2.151 178.384 176.117 0.193 0.000 1.133 418 I CA 1.382 62.817 61.300 0.225 0.000 1.413 418 I CB -1.252 36.858 38.000 0.184 0.000 1.073 418 I HN 0.635 nan 8.210 nan 0.000 0.424 419 K N 0.903 121.369 120.400 0.110 0.000 2.211 419 K HA -0.053 4.266 4.320 -0.002 0.000 0.203 419 K C 2.159 178.856 176.600 0.162 0.000 1.050 419 K CA 1.366 57.696 56.287 0.072 0.000 0.945 419 K CB -0.421 32.100 32.500 0.035 0.000 0.732 419 K HN 0.472 nan 8.250 nan 0.000 0.451 420 S N 0.722 116.544 115.700 0.203 0.000 2.436 420 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 420 S C 1.431 176.275 174.600 0.407 0.000 1.014 420 S CA 0.694 59.056 58.200 0.269 0.000 0.950 420 S CB -0.009 63.334 63.200 0.237 0.000 0.784 420 S HN 0.098 nan 8.310 nan 0.000 0.504 421 D N 1.782 122.426 120.400 0.406 0.000 2.144 421 D HA 0.003 4.642 4.640 -0.002 0.000 0.200 421 D C 2.063 178.721 176.300 0.596 0.000 0.978 421 D CA 0.727 55.032 54.000 0.508 0.000 0.833 421 D CB -0.401 40.739 40.800 0.565 0.000 0.961 421 D HN 0.293 nan 8.370 nan 0.000 0.470 422 V N 0.876 120.978 119.914 0.313 0.000 2.343 422 V HA -0.204 3.914 4.120 -0.002 0.000 0.247 422 V C 2.192 178.481 176.094 0.325 0.000 1.051 422 V CA 1.302 63.617 62.300 0.025 0.000 1.036 422 V CB -0.449 31.199 31.823 -0.291 0.000 0.654 422 V HN 0.401 nan 8.190 nan 0.000 0.451 423 W N 1.164 122.598 121.300 0.222 0.000 2.335 423 W HA -0.237 4.422 4.660 -0.003 0.000 0.311 423 W C 2.458 179.238 176.519 0.434 0.000 1.213 423 W CA 2.362 59.905 57.345 0.330 0.000 1.274 423 W CB -0.493 29.121 29.460 0.256 0.000 1.148 423 W HN 0.299 nan 8.180 nan 0.000 0.498 424 A N 0.073 123.331 122.820 0.731 0.000 1.972 424 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 424 A C 1.892 179.789 177.584 0.522 0.000 1.169 424 A CA 1.587 54.018 52.037 0.657 0.000 0.635 424 A CB -1.538 17.803 19.000 0.569 0.000 0.810 424 A HN 0.372 nan 8.150 nan 0.000 0.446 425 F N 1.203 121.369 119.950 0.360 0.000 2.171 425 F HA -0.004 4.521 4.527 -0.003 0.000 0.300 425 F C 2.246 178.140 175.800 0.156 0.000 1.090 425 F CA 1.309 59.475 58.000 0.277 0.000 1.293 425 F CB -0.644 38.602 39.000 0.410 0.000 1.013 425 F HN 0.199 nan 8.300 nan 0.000 0.486 426 G N -0.044 108.794 108.800 0.063 0.000 2.418 426 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 426 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 426 G C 1.722 176.624 174.900 0.003 0.000 1.158 426 G CA 1.225 46.115 45.100 -0.349 0.000 0.771 426 G HN 0.335 nan 8.290 nan 0.000 0.545 427 V N 0.756 120.894 119.914 0.373 0.000 2.427 427 V HA -0.100 4.019 4.120 -0.002 0.000 0.248 427 V C 2.636 178.874 176.094 0.241 0.000 1.051 427 V CA 1.456 63.947 62.300 0.319 0.000 1.048 427 V CB -0.360 31.496 31.823 0.055 0.000 0.666 427 V HN 0.361 nan 8.190 nan 0.000 0.456 428 L N -0.152 121.176 121.223 0.174 0.000 2.083 428 L HA -0.113 4.226 4.340 -0.002 0.000 0.209 428 L C 2.149 178.970 176.870 -0.082 0.000 1.083 428 L CA 1.803 56.699 54.840 0.094 0.000 0.752 428 L CB -0.663 41.391 42.059 -0.008 0.000 0.899 428 L HN 0.203 nan 8.230 nan 0.000 0.433 429 L N -2.058 119.002 121.223 -0.271 0.000 2.083 429 L HA -0.247 4.092 4.340 -0.002 0.000 0.209 429 L C 2.392 179.230 176.870 -0.052 0.000 1.083 429 L CA 1.697 56.379 54.840 -0.263 0.000 0.752 429 L CB -0.650 41.217 42.059 -0.320 0.000 0.899 429 L HN 0.508 nan 8.230 nan 0.000 0.433 430 W N 1.245 122.493 121.300 -0.086 0.000 2.388 430 W HA -0.153 4.505 4.660 -0.002 0.000 0.294 430 W C 2.414 178.913 176.519 -0.034 0.000 1.212 430 W CA 1.342 58.680 57.345 -0.012 0.000 1.271 430 W CB 0.091 29.599 29.460 0.080 0.000 1.126 430 W HN 0.083 nan 8.180 nan 0.000 0.535 431 E N 0.145 120.494 120.200 0.248 0.000 2.077 431 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 431 E C 2.083 178.630 176.600 -0.090 0.000 0.989 431 E CA 1.811 58.297 56.400 0.144 0.000 0.800 431 E CB -0.492 29.371 29.700 0.272 0.000 0.746 431 E HN 0.376 nan 8.360 nan 0.000 0.452 432 I N 1.269 121.763 120.570 -0.128 0.000 2.179 432 I HA -0.255 3.914 4.170 -0.002 0.000 0.242 432 I C 2.637 178.508 176.117 -0.411 0.000 1.088 432 I CA 0.987 62.146 61.300 -0.234 0.000 1.357 432 I CB -0.408 37.461 38.000 -0.218 0.000 1.051 432 I HN 0.065 nan 8.210 nan 0.000 0.409 433 A N 0.697 123.293 122.820 -0.373 0.000 1.940 433 A HA -0.216 4.103 4.320 -0.002 0.000 0.219 433 A C 2.245 179.541 177.584 -0.480 0.000 1.176 433 A CA 2.360 54.148 52.037 -0.414 0.000 0.631 433 A CB -1.105 17.701 19.000 -0.323 0.000 0.814 433 A HN 0.551 nan 8.150 nan 0.000 0.446 434 T N -6.543 107.679 114.554 -0.554 0.000 3.144 434 T HA 0.217 4.566 4.350 -0.002 0.000 0.249 434 T C 0.258 174.877 174.700 -0.135 0.000 1.089 434 T CA 0.264 62.095 62.100 -0.450 0.000 0.989 434 T CB -0.645 67.707 68.868 -0.860 0.000 0.992 434 T HN 0.531 nan 8.240 nan 0.000 0.540 435 Y N 0.942 121.137 120.300 -0.175 0.000 3.589 435 Y HA -0.113 4.435 4.550 -0.003 0.000 0.218 435 Y C 1.388 177.259 175.900 -0.049 0.000 1.234 435 Y CA 0.876 58.920 58.100 -0.094 0.000 1.576 435 Y CB -1.935 36.471 38.460 -0.089 0.000 1.487 435 Y HN 0.738 nan 8.280 nan 0.000 0.616 436 G N -1.042 107.783 108.800 0.042 0.000 2.130 436 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 436 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 436 G C 0.254 175.240 174.900 0.142 0.000 0.999 436 G CA -0.026 45.140 45.100 0.111 0.000 0.686 436 G HN 0.391 nan 8.290 nan 0.000 0.515 437 M N 0.646 120.307 119.600 0.102 0.000 2.163 437 M HA 0.427 4.906 4.480 -0.002 0.000 0.305 437 M C 0.861 177.407 176.300 0.410 0.000 1.166 437 M CA 0.029 55.449 55.300 0.200 0.000 1.132 437 M CB 0.809 33.482 32.600 0.121 0.000 1.413 437 M HN 0.121 nan 8.290 nan 0.000 0.478 438 S N 1.612 117.530 115.700 0.364 0.000 2.513 438 S HA 0.357 4.825 4.470 -0.002 0.000 0.276 438 S C -2.251 172.448 174.600 0.164 0.000 1.254 438 S CA -1.177 57.201 58.200 0.298 0.000 1.053 438 S CB 0.457 63.789 63.200 0.220 0.000 0.958 438 S HN 0.334 nan 8.310 nan 0.000 0.491 439 P HA 0.052 nan 4.420 nan 0.000 0.269 439 P C -0.739 176.303 177.300 -0.432 0.000 1.217 439 P CA -0.090 62.549 63.100 -0.767 0.000 0.783 439 P CB -0.086 31.116 31.700 -0.830 0.000 0.898 440 Y N -1.037 118.915 120.300 -0.580 0.000 2.976 440 Y HA -0.190 4.359 4.550 -0.002 0.000 0.204 440 Y C -1.412 174.405 175.900 -0.139 0.000 1.257 440 Y CA -0.489 57.440 58.100 -0.285 0.000 0.856 440 Y CB -2.258 36.067 38.460 -0.225 0.000 1.222 440 Y HN 0.366 nan 8.280 nan 0.000 0.442 441 P HA 0.083 nan 4.420 nan 0.000 0.262 441 P C 1.226 178.563 177.300 0.062 0.000 1.182 441 P CA 1.665 64.807 63.100 0.070 0.000 0.761 441 P CB 1.316 33.085 31.700 0.115 0.000 0.795 442 G N 3.048 111.880 108.800 0.054 0.000 2.234 442 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.260 442 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.260 442 G C 0.185 175.094 174.900 0.014 0.000 0.987 442 G CA -0.261 44.860 45.100 0.034 0.000 0.625 442 G HN 0.521 nan 8.290 nan 0.000 0.532 443 I N 2.099 122.679 120.570 0.017 0.000 2.312 443 I HA 0.304 4.472 4.170 -0.002 0.000 0.291 443 I C 0.486 176.591 176.117 -0.020 0.000 1.031 443 I CA -1.232 60.056 61.300 -0.020 0.000 1.293 443 I CB 0.646 38.625 38.000 -0.035 0.000 1.403 443 I HN 0.242 nan 8.210 nan 0.000 0.484 444 D N 4.956 125.341 120.400 -0.026 0.000 2.443 444 D HA 0.071 4.710 4.640 -0.002 0.000 0.239 444 D C 1.401 177.683 176.300 -0.031 0.000 1.136 444 D CA -0.220 53.772 54.000 -0.014 0.000 0.879 444 D CB 1.069 41.862 40.800 -0.010 0.000 1.195 444 D HN 0.426 nan 8.370 nan 0.000 0.443 445 L N 2.363 123.581 121.223 -0.008 0.000 2.089 445 L HA -0.236 4.102 4.340 -0.002 0.000 0.213 445 L C 2.363 179.217 176.870 -0.027 0.000 1.079 445 L CA 1.463 56.296 54.840 -0.013 0.000 0.758 445 L CB -0.852 41.226 42.059 0.030 0.000 0.891 445 L HN 0.531 nan 8.230 nan 0.000 0.433 446 S N -1.016 114.676 115.700 -0.014 0.000 2.474 446 S HA -0.171 4.298 4.470 -0.002 0.000 0.235 446 S C 1.594 176.181 174.600 -0.021 0.000 0.997 446 S CA 0.670 58.864 58.200 -0.010 0.000 0.949 446 S CB -0.148 63.053 63.200 0.001 0.000 0.766 446 S HN 0.575 nan 8.310 nan 0.000 0.517 447 Q N 0.092 119.863 119.800 -0.048 0.000 2.247 447 Q HA 0.308 4.646 4.340 -0.002 0.000 0.211 447 Q C 1.576 177.513 176.000 -0.106 0.000 0.861 447 Q CA -0.010 55.754 55.803 -0.064 0.000 0.949 447 Q CB 0.289 28.980 28.738 -0.078 0.000 1.115 447 Q HN 0.407 nan 8.270 nan 0.000 0.507 448 V N 0.311 120.141 119.914 -0.141 0.000 2.270 448 V HA -0.297 3.822 4.120 -0.002 0.000 0.245 448 V C 1.871 177.876 176.094 -0.149 0.000 1.043 448 V CA 1.998 64.147 62.300 -0.253 0.000 1.014 448 V CB -0.573 31.034 31.823 -0.361 0.000 0.645 448 V HN 0.410 nan 8.190 nan 0.000 0.447 449 Y N 1.069 121.267 120.300 -0.170 0.000 2.081 449 Y HA -0.310 4.238 4.550 -0.002 0.000 0.280 449 Y C 2.716 178.593 175.900 -0.039 0.000 1.163 449 Y CA 2.452 60.486 58.100 -0.109 0.000 1.135 449 Y CB -0.236 38.155 38.460 -0.115 0.000 0.970 449 Y HN 0.349 nan 8.280 nan 0.000 0.498 450 E N -0.097 120.113 120.200 0.018 0.000 2.110 450 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 450 E C 2.208 178.730 176.600 -0.129 0.000 0.988 450 E CA 1.258 57.619 56.400 -0.065 0.000 0.804 450 E CB -0.289 29.412 29.700 0.000 0.000 0.745 450 E HN 0.597 nan 8.360 nan 0.000 0.458 451 L N 0.438 121.594 121.223 -0.111 0.000 2.027 451 L HA -0.207 4.132 4.340 -0.002 0.000 0.206 451 L C 2.561 179.438 176.870 0.011 0.000 1.074 451 L CA 0.894 55.693 54.840 -0.069 0.000 0.745 451 L CB -0.297 41.686 42.059 -0.127 0.000 0.898 451 L HN 0.254 nan 8.230 nan 0.000 0.433 452 L N -0.504 120.705 121.223 -0.023 0.000 2.017 452 L HA -0.258 4.080 4.340 -0.002 0.000 0.208 452 L C 2.555 179.431 176.870 0.010 0.000 1.073 452 L CA 1.488 56.379 54.840 0.085 0.000 0.745 452 L CB -0.611 41.504 42.059 0.093 0.000 0.894 452 L HN 0.356 nan 8.230 nan 0.000 0.432 453 E N 0.877 120.928 120.200 -0.248 0.000 2.160 453 E HA -0.228 4.120 4.350 -0.002 0.000 0.195 453 E C 1.387 177.695 176.600 -0.486 0.000 0.991 453 E CA 1.211 57.238 56.400 -0.622 0.000 0.810 453 E CB 0.169 29.511 29.700 -0.598 0.000 0.742 453 E HN 0.406 nan 8.360 nan 0.000 0.466 454 K N 0.200 120.457 120.400 -0.239 0.000 2.446 454 K HA 0.025 4.344 4.320 -0.002 0.000 0.203 454 K C -0.378 176.179 176.600 -0.072 0.000 1.027 454 K CA 0.295 56.488 56.287 -0.156 0.000 1.166 454 K CB 0.591 33.034 32.500 -0.096 0.000 0.869 454 K HN 0.072 nan 8.250 nan 0.000 0.504 455 D N -0.512 119.855 120.400 -0.056 0.000 3.070 455 D HA -0.220 4.418 4.640 -0.002 0.000 0.210 455 D C -0.567 175.781 176.300 0.081 0.000 1.103 455 D CA 0.840 54.855 54.000 0.024 0.000 0.980 455 D CB -1.252 39.547 40.800 -0.003 0.000 1.100 455 D HN 0.346 nan 8.370 nan 0.000 0.423 456 Y N 1.512 121.814 120.300 0.003 0.000 2.346 456 Y HA 0.397 4.946 4.550 -0.002 0.000 0.330 456 Y C 0.499 176.426 175.900 0.045 0.000 1.178 456 Y CA 0.353 58.466 58.100 0.022 0.000 1.331 456 Y CB 0.549 39.009 38.460 0.000 0.000 1.253 456 Y HN -0.156 nan 8.280 nan 0.000 0.529 457 R N 5.514 125.521 120.500 -0.821 0.000 2.707 457 R HA 0.315 4.654 4.340 -0.002 0.000 0.272 457 R C -1.049 174.787 176.300 -0.774 0.000 1.011 457 R CA -1.103 54.658 56.100 -0.564 0.000 0.893 457 R CB 1.768 31.969 30.300 -0.165 0.000 1.233 457 R HN 0.855 nan 8.270 nan 0.000 0.464 458 M N 2.300 121.526 119.600 -0.623 0.000 2.248 458 M HA 0.016 4.495 4.480 -0.002 0.000 0.345 458 M C 1.032 177.360 176.300 0.047 0.000 1.243 458 M CA 0.659 55.714 55.300 -0.409 0.000 1.090 458 M CB 0.191 32.329 32.600 -0.770 0.000 1.683 458 M HN 0.436 nan 8.290 nan 0.000 0.450 459 E N 3.069 123.305 120.200 0.060 0.000 2.392 459 E HA 0.148 4.496 4.350 -0.002 0.000 0.256 459 E C -0.282 176.323 176.600 0.008 0.000 1.145 459 E CA -0.785 55.654 56.400 0.065 0.000 0.929 459 E CB 0.629 30.342 29.700 0.022 0.000 0.998 459 E HN 0.562 nan 8.360 nan 0.000 0.442 460 R N 1.911 122.074 120.500 -0.562 0.000 2.458 460 R HA 0.090 4.428 4.340 -0.002 0.000 0.303 460 R C -2.059 174.095 176.300 -0.243 0.000 1.013 460 R CA -1.188 54.431 56.100 -0.802 0.000 1.026 460 R CB -0.006 29.636 30.300 -1.097 0.000 0.948 460 R HN 0.398 nan 8.270 nan 0.000 0.417 461 P HA -0.089 nan 4.420 nan 0.000 0.266 461 P C -1.020 176.200 177.300 -0.134 0.000 1.195 461 P CA 0.058 63.066 63.100 -0.153 0.000 0.768 461 P CB 0.514 32.016 31.700 -0.330 0.000 0.838 462 E N 1.960 122.102 120.200 -0.097 0.000 2.498 462 E HA 0.144 4.493 4.350 -0.002 0.000 0.252 462 E C 1.005 177.568 176.600 -0.062 0.000 1.025 462 E CA 0.854 57.214 56.400 -0.068 0.000 0.938 462 E CB -0.722 28.953 29.700 -0.042 0.000 0.947 462 E HN 0.766 nan 8.360 nan 0.000 0.478 463 G N 3.341 112.108 108.800 -0.055 0.000 2.175 463 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.244 463 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.244 463 G C 0.196 175.070 174.900 -0.043 0.000 0.982 463 G CA -0.052 45.028 45.100 -0.035 0.000 0.641 463 G HN 0.699 nan 8.290 nan 0.000 0.527 464 C N 4.004 123.263 119.300 -0.069 0.000 2.482 464 C HA 0.616 5.075 4.460 -0.002 0.000 0.378 464 C C -0.992 173.983 174.990 -0.024 0.000 1.284 464 C CA -1.856 57.129 59.018 -0.056 0.000 1.826 464 C CB 0.117 27.815 27.740 -0.071 0.000 2.473 464 C HN 0.456 nan 8.230 nan 0.000 0.562 465 P HA 0.023 nan 4.420 nan 0.000 0.265 465 P C 0.563 177.880 177.300 0.028 0.000 1.193 465 P CA 0.644 63.751 63.100 0.011 0.000 0.765 465 P CB 0.517 32.230 31.700 0.021 0.000 0.823 466 E N 3.631 123.845 120.200 0.022 0.000 2.108 466 E HA -0.273 4.076 4.350 -0.002 0.000 0.203 466 E C 1.430 178.057 176.600 0.045 0.000 1.022 466 E CA 1.785 58.215 56.400 0.050 0.000 0.823 466 E CB -0.091 29.625 29.700 0.026 0.000 0.744 466 E HN 0.403 nan 8.360 nan 0.000 0.456 467 K N -0.164 120.232 120.400 -0.007 0.000 2.063 467 K HA -0.149 4.170 4.320 -0.002 0.000 0.208 467 K C 2.185 178.722 176.600 -0.104 0.000 1.048 467 K CA 1.549 57.798 56.287 -0.063 0.000 0.928 467 K CB -0.062 32.388 32.500 -0.084 0.000 0.713 467 K HN 0.087 nan 8.250 nan 0.000 0.442 468 V N 0.323 120.203 119.914 -0.056 0.000 2.427 468 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 468 V C 1.976 178.058 176.094 -0.021 0.000 1.051 468 V CA 1.493 63.767 62.300 -0.044 0.000 1.048 468 V CB -0.512 31.357 31.823 0.077 0.000 0.666 468 V HN 0.275 nan 8.190 nan 0.000 0.456 469 Y N 1.130 121.370 120.300 -0.099 0.000 2.293 469 Y HA -0.178 4.370 4.550 -0.002 0.000 0.291 469 Y C 2.557 178.367 175.900 -0.150 0.000 1.137 469 Y CA 1.915 59.947 58.100 -0.113 0.000 1.202 469 Y CB -0.132 38.294 38.460 -0.057 0.000 0.990 469 Y HN 0.398 nan 8.280 nan 0.000 0.537 470 E N -0.099 120.014 120.200 -0.146 0.000 2.110 470 E HA -0.211 4.138 4.350 -0.002 0.000 0.193 470 E C 2.101 178.526 176.600 -0.292 0.000 0.988 470 E CA 1.400 57.671 56.400 -0.215 0.000 0.804 470 E CB -0.311 29.320 29.700 -0.115 0.000 0.745 470 E HN 0.564 nan 8.360 nan 0.000 0.458 471 L N 0.101 121.162 121.223 -0.270 0.000 2.093 471 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 471 L C 2.662 179.304 176.870 -0.380 0.000 1.085 471 L CA 0.886 55.572 54.840 -0.257 0.000 0.755 471 L CB -0.218 41.715 42.059 -0.210 0.000 0.904 471 L HN 0.309 nan 8.230 nan 0.000 0.435 472 M N -1.034 118.237 119.600 -0.549 0.000 2.065 472 M HA -0.219 4.260 4.480 -0.002 0.000 0.259 472 M C 2.421 177.956 176.300 -1.276 0.000 1.069 472 M CA 1.622 56.286 55.300 -1.060 0.000 1.110 472 M CB -0.419 31.500 32.600 -1.135 0.000 1.328 472 M HN 0.151 nan 8.290 nan 0.000 0.405 473 R N 0.195 120.161 120.500 -0.890 0.000 2.120 473 R HA -0.052 4.287 4.340 -0.002 0.000 0.234 473 R C 2.174 178.282 176.300 -0.319 0.000 1.123 473 R CA 1.611 57.405 56.100 -0.510 0.000 0.975 473 R CB -1.297 28.740 30.300 -0.439 0.000 0.866 473 R HN 0.449 nan 8.270 nan 0.000 0.446 474 A N 0.342 122.971 122.820 -0.319 0.000 1.898 474 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 474 A C 2.541 180.016 177.584 -0.182 0.000 1.181 474 A CA 1.421 53.344 52.037 -0.189 0.000 0.620 474 A CB -0.805 18.095 19.000 -0.166 0.000 0.819 474 A HN 0.390 nan 8.150 nan 0.000 0.442 475 C N -2.180 116.931 119.300 -0.315 0.000 2.419 475 C HA -0.091 4.367 4.460 -0.002 0.000 0.281 475 C C 1.491 176.351 174.990 -0.216 0.000 1.336 475 C CA -0.082 58.776 59.018 -0.266 0.000 1.770 475 C CB -1.430 26.097 27.740 -0.355 0.000 1.929 475 C HN 0.801 nan 8.230 nan 0.000 0.509 476 W N 0.784 121.831 121.300 -0.422 0.000 3.305 476 W HA 0.300 4.958 4.660 -0.003 0.000 0.392 476 W C 0.587 177.033 176.519 -0.123 0.000 1.121 476 W CA -0.522 56.366 57.345 -0.762 0.000 1.909 476 W CB -1.164 27.739 29.460 -0.928 0.000 1.065 476 W HN 0.365 nan 8.180 nan 0.000 0.714 477 Q N 0.271 120.203 119.800 0.220 0.000 2.337 477 Q HA -0.099 4.240 4.340 -0.002 0.000 0.270 477 Q C 1.467 177.727 176.000 0.434 0.000 1.002 477 Q CA 0.066 56.031 55.803 0.271 0.000 0.888 477 Q CB 0.933 29.763 28.738 0.154 0.000 1.222 477 Q HN 0.355 nan 8.270 nan 0.000 0.400 478 W N 4.369 125.815 121.300 0.244 0.000 2.317 478 W HA -0.193 4.466 4.660 -0.002 0.000 0.318 478 W C -0.185 176.416 176.519 0.136 0.000 1.227 478 W CA 1.068 58.530 57.345 0.196 0.000 1.269 478 W CB 0.307 29.824 29.460 0.096 0.000 1.155 478 W HN 0.520 nan 8.180 nan 0.000 0.484 479 N N 2.226 121.040 118.700 0.191 0.000 2.442 479 N HA 0.016 4.754 4.740 -0.002 0.000 0.265 479 N C -1.468 174.057 175.510 0.025 0.000 1.138 479 N CA -0.727 52.357 53.050 0.057 0.000 0.956 479 N CB 0.766 39.336 38.487 0.140 0.000 1.067 479 N HN 0.089 nan 8.380 nan 0.000 0.474 480 P HA -0.109 nan 4.420 nan 0.000 0.217 480 P C 0.887 178.191 177.300 0.007 0.000 1.148 480 P CA 1.156 64.252 63.100 -0.007 0.000 0.828 480 P CB 0.376 32.048 31.700 -0.046 0.000 0.783 481 S N -0.202 115.501 115.700 0.006 0.000 2.447 481 S HA -0.080 4.389 4.470 -0.002 0.000 0.233 481 S C 1.375 175.984 174.600 0.014 0.000 1.006 481 S CA 1.099 59.303 58.200 0.007 0.000 0.957 481 S CB -0.628 62.578 63.200 0.010 0.000 0.773 481 S HN 0.228 nan 8.310 nan 0.000 0.507 482 D N 0.938 121.358 120.400 0.032 0.000 2.348 482 D HA 0.073 4.712 4.640 -0.002 0.000 0.211 482 D C 0.634 176.943 176.300 0.016 0.000 0.998 482 D CA 0.281 54.301 54.000 0.033 0.000 0.873 482 D CB 0.132 40.970 40.800 0.063 0.000 0.925 482 D HN 0.341 nan 8.370 nan 0.000 0.524 483 R N 1.848 122.358 120.500 0.015 0.000 2.490 483 R HA 0.221 4.560 4.340 -0.002 0.000 0.280 483 R C -2.096 174.167 176.300 -0.062 0.000 1.077 483 R CA -1.186 54.905 56.100 -0.015 0.000 1.065 483 R CB 0.336 30.641 30.300 0.009 0.000 1.003 483 R HN 0.044 nan 8.270 nan 0.000 0.470 484 P HA -0.006 nan 4.420 nan 0.000 0.272 484 P C -0.569 176.628 177.300 -0.173 0.000 1.240 484 P CA -0.340 62.695 63.100 -0.108 0.000 0.791 484 P CB 0.873 32.511 31.700 -0.103 0.000 0.978 485 S N -0.148 115.472 115.700 -0.134 0.000 2.669 485 S HA 0.249 4.717 4.470 -0.002 0.000 0.270 485 S C 1.011 175.502 174.600 -0.180 0.000 1.225 485 S CA -0.376 57.732 58.200 -0.153 0.000 0.991 485 S CB -0.049 63.126 63.200 -0.042 0.000 0.987 485 S HN 0.230 nan 8.310 nan 0.000 0.552 486 F N 0.650 120.568 119.950 -0.053 0.000 2.325 486 F HA 0.130 4.655 4.527 -0.002 0.000 0.299 486 F C 2.687 178.465 175.800 -0.036 0.000 1.090 486 F CA 0.822 58.758 58.000 -0.106 0.000 1.392 486 F CB -1.133 37.782 39.000 -0.142 0.000 1.053 486 F HN 0.773 nan 8.300 nan 0.000 0.521 487 A N -0.041 122.874 122.820 0.158 0.000 1.902 487 A HA -0.205 4.113 4.320 -0.002 0.000 0.217 487 A C 2.138 179.796 177.584 0.124 0.000 1.181 487 A CA 1.875 53.996 52.037 0.139 0.000 0.623 487 A CB -0.704 18.350 19.000 0.090 0.000 0.818 487 A HN 0.407 nan 8.150 nan 0.000 0.443 488 E N -0.426 119.810 120.200 0.061 0.000 2.106 488 E HA -0.087 4.261 4.350 -0.002 0.000 0.192 488 E C 1.857 178.476 176.600 0.031 0.000 0.984 488 E CA 1.048 57.463 56.400 0.026 0.000 0.806 488 E CB -0.240 29.452 29.700 -0.014 0.000 0.750 488 E HN 0.688 nan 8.360 nan 0.000 0.458 489 I N 0.796 121.395 120.570 0.049 0.000 2.226 489 I HA -0.291 3.877 4.170 -0.002 0.000 0.245 489 I C 2.671 178.932 176.117 0.241 0.000 1.100 489 I CA 1.200 62.562 61.300 0.103 0.000 1.374 489 I CB -0.379 37.663 38.000 0.071 0.000 1.057 489 I HN 0.276 nan 8.210 nan 0.000 0.413 490 H N 0.827 119.984 119.070 0.146 0.000 2.353 490 H HA -0.245 4.310 4.556 -0.002 0.000 0.300 490 H C 2.267 177.696 175.328 0.167 0.000 1.090 490 H CA 2.069 58.220 56.048 0.172 0.000 1.327 490 H CB 0.189 30.007 29.762 0.094 0.000 1.383 490 H HN 0.290 nan 8.280 nan 0.000 0.508 491 Q N 1.071 120.834 119.800 -0.062 0.000 2.061 491 Q HA -0.120 4.219 4.340 -0.002 0.000 0.204 491 Q C 2.403 178.347 176.000 -0.093 0.000 0.984 491 Q CA 2.247 57.981 55.803 -0.115 0.000 0.846 491 Q CB -0.579 28.148 28.738 -0.018 0.000 0.902 491 Q HN 0.502 nan 8.270 nan 0.000 0.421 492 A N -0.671 122.107 122.820 -0.070 0.000 1.902 492 A HA -0.133 4.185 4.320 -0.002 0.000 0.217 492 A C 1.901 179.386 177.584 -0.166 0.000 1.181 492 A CA 1.475 53.429 52.037 -0.138 0.000 0.623 492 A CB -0.902 17.973 19.000 -0.208 0.000 0.818 492 A HN 0.496 nan 8.150 nan 0.000 0.443 493 F N 0.084 120.026 119.950 -0.015 0.000 2.206 493 F HA -0.055 4.471 4.527 -0.002 0.000 0.298 493 F C 2.516 178.339 175.800 0.039 0.000 1.090 493 F CA 1.395 59.413 58.000 0.031 0.000 1.323 493 F CB -0.159 38.885 39.000 0.072 0.000 1.028 493 F HN 0.185 nan 8.300 nan 0.000 0.492 494 E N -0.101 120.151 120.200 0.087 0.000 2.058 494 E HA -0.169 4.179 4.350 -0.002 0.000 0.194 494 E C 2.237 178.908 176.600 0.118 0.000 0.997 494 E CA 1.946 58.391 56.400 0.075 0.000 0.801 494 E CB -0.688 28.925 29.700 -0.145 0.000 0.746 494 E HN 0.302 nan 8.360 nan 0.000 0.450 495 T N 1.287 115.862 114.554 0.035 0.000 2.708 495 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 495 T C 2.044 176.768 174.700 0.041 0.000 1.037 495 T CA 1.483 63.594 62.100 0.018 0.000 1.146 495 T CB -0.182 68.672 68.868 -0.022 0.000 0.865 495 T HN 0.151 nan 8.240 nan 0.000 0.435 496 M N -0.074 119.560 119.600 0.056 0.000 2.213 496 M HA 0.007 4.486 4.480 -0.002 0.000 0.263 496 M C 2.028 178.436 176.300 0.180 0.000 1.062 496 M CA 1.361 56.708 55.300 0.077 0.000 1.105 496 M CB -0.358 32.265 32.600 0.038 0.000 1.385 496 M HN 0.190 nan 8.290 nan 0.000 0.417 497 F N 1.222 121.224 119.950 0.086 0.000 2.206 497 F HA -0.128 4.397 4.527 -0.002 0.000 0.298 497 F C 2.226 178.055 175.800 0.048 0.000 1.090 497 F CA 1.404 59.462 58.000 0.096 0.000 1.323 497 F CB -0.359 38.729 39.000 0.146 0.000 1.028 497 F HN 0.127 nan 8.300 nan 0.000 0.492 498 Q N 0.384 120.146 119.800 -0.064 0.000 1.941 498 Q HA -0.224 4.115 4.340 -0.002 0.000 0.201 498 Q C 2.070 177.975 176.000 -0.158 0.000 0.982 498 Q CA 1.978 57.677 55.803 -0.174 0.000 0.839 498 Q CB -0.594 28.109 28.738 -0.058 0.000 0.904 498 Q HN 0.608 nan 8.270 nan 0.000 0.427 499 E N 0.237 120.392 120.200 -0.075 0.000 2.463 499 E HA -0.131 4.217 4.350 -0.002 0.000 0.201 499 E C 1.673 178.235 176.600 -0.062 0.000 1.045 499 E CA 1.054 57.418 56.400 -0.061 0.000 0.872 499 E CB -0.028 29.651 29.700 -0.034 0.000 0.797 499 E HN 0.056 nan 8.360 nan 0.000 0.538 500 S N 0.342 115.996 115.700 -0.076 0.000 2.427 500 S HA -0.033 4.436 4.470 -0.002 0.000 0.224 500 S C 1.998 176.536 174.600 -0.103 0.000 1.047 500 S CA 0.667 58.838 58.200 -0.049 0.000 0.953 500 S CB -0.085 63.135 63.200 0.033 0.000 0.824 500 S HN 0.281 nan 8.310 nan 0.000 0.502 501 S N 1.597 117.158 115.700 -0.232 0.000 2.400 501 S HA 0.032 4.501 4.470 -0.002 0.000 0.232 501 S C 0.998 175.512 174.600 -0.144 0.000 1.025 501 S CA 0.726 58.778 58.200 -0.248 0.000 0.993 501 S CB -0.500 62.448 63.200 -0.420 0.000 0.808 501 S HN 0.495 nan 8.310 nan 0.000 0.478 502 I N 0.000 120.496 120.570 -0.123 0.000 2.984 502 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 502 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 502 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 502 I HN 0.000 nan 8.210 nan 0.000 0.494