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 2qq7_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGX XGEVWMGTWN GTTRVAIKTL KXXXXXXXXX DATA SEQUENCE XXXXQVMKKL RHEKLVQLYA VVSEEPIYIV MEYMSKGCLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE XXXXXXXXXX XXXXXXXPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL 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 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.376 176.300 0.127 0.000 2.045 258 D CA 0.000 54.097 54.000 0.162 0.000 0.868 258 D CB 0.000 40.983 40.800 0.305 0.000 0.688 259 A N -0.946 121.914 122.820 0.067 0.000 2.239 259 A HA 0.112 4.432 4.320 -0.001 0.000 0.209 259 A C 0.851 178.352 177.584 -0.137 0.000 1.171 259 A CA 0.367 52.360 52.037 -0.074 0.000 0.768 259 A CB -0.984 17.907 19.000 -0.182 0.000 0.790 259 A HN 0.529 nan 8.150 nan 0.000 0.478 260 W N -0.003 121.324 121.300 0.045 0.000 2.658 260 W HA 0.225 4.884 4.660 -0.001 0.000 0.263 260 W C 0.866 177.400 176.519 0.026 0.000 1.274 260 W CA 0.220 57.587 57.345 0.037 0.000 1.343 260 W CB 0.109 29.573 29.460 0.007 0.000 1.106 260 W HN 0.254 nan 8.180 nan 0.000 0.615 261 E N 1.804 122.127 120.200 0.206 0.000 2.376 261 E HA 0.235 4.584 4.350 -0.001 0.000 0.266 261 E C -0.184 176.484 176.600 0.113 0.000 1.009 261 E CA 0.054 56.532 56.400 0.130 0.000 0.902 261 E CB 0.152 29.911 29.700 0.099 0.000 0.972 261 E HN 0.206 nan 8.360 nan 0.000 0.439 262 I N 0.993 121.622 120.570 0.098 0.000 2.785 262 I HA 0.663 4.832 4.170 -0.001 0.000 0.302 262 I C -2.438 173.721 176.117 0.070 0.000 1.069 262 I CA -2.988 58.389 61.300 0.128 0.000 1.045 262 I CB 2.043 40.179 38.000 0.227 0.000 1.236 262 I HN 0.306 nan 8.210 nan 0.000 0.429 263 P HA 0.332 nan 4.420 nan 0.000 0.275 263 P C -0.050 177.241 177.300 -0.014 0.000 1.227 263 P CA -0.422 62.691 63.100 0.022 0.000 0.781 263 P CB 0.759 32.472 31.700 0.022 0.000 0.906 264 R N 1.907 122.368 120.500 -0.065 0.000 2.127 264 R HA -0.144 4.196 4.340 -0.001 0.000 0.238 264 R C 1.746 177.965 176.300 -0.135 0.000 1.134 264 R CA 1.253 57.262 56.100 -0.153 0.000 0.975 264 R CB -0.195 30.005 30.300 -0.166 0.000 0.865 264 R HN 0.636 nan 8.270 nan 0.000 0.447 265 E N 0.841 120.999 120.200 -0.070 0.000 2.482 265 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 265 E C 1.201 177.789 176.600 -0.021 0.000 1.047 265 E CA 1.172 57.540 56.400 -0.053 0.000 0.869 265 E CB 0.057 29.734 29.700 -0.038 0.000 0.836 265 E HN 0.267 nan 8.360 nan 0.000 0.520 266 S N 0.602 116.313 115.700 0.018 0.000 2.481 266 S HA 0.038 4.508 4.470 -0.001 0.000 0.231 266 S C 1.149 175.835 174.600 0.143 0.000 0.996 266 S CA 0.083 58.340 58.200 0.095 0.000 0.942 266 S CB -0.358 62.958 63.200 0.194 0.000 0.768 266 S HN 0.172 nan 8.310 nan 0.000 0.520 267 L N 1.941 123.191 121.223 0.045 0.000 2.272 267 L HA 0.661 5.001 4.340 -0.001 0.000 0.289 267 L C 0.453 177.302 176.870 -0.036 0.000 1.032 267 L CA -0.595 54.255 54.840 0.017 0.000 0.810 267 L CB 1.270 43.266 42.059 -0.106 0.000 1.205 267 L HN 0.236 nan 8.230 nan 0.000 0.422 268 R N 3.911 124.415 120.500 0.007 0.000 2.310 268 R HA 0.640 4.979 4.340 -0.001 0.000 0.324 268 R C -1.138 175.161 176.300 -0.002 0.000 0.955 268 R CA -0.644 55.448 56.100 -0.014 0.000 0.830 268 R CB 0.800 31.106 30.300 0.011 0.000 1.154 268 R HN 0.466 nan 8.270 nan 0.000 0.458 269 L N 2.962 124.139 121.223 -0.075 0.000 2.268 269 L HA 0.294 4.634 4.340 -0.001 0.000 0.289 269 L C 1.042 178.001 176.870 0.147 0.000 1.064 269 L CA 0.166 54.960 54.840 -0.077 0.000 0.824 269 L CB 1.327 43.012 42.059 -0.623 0.000 1.202 269 L HN 0.893 nan 8.230 nan 0.000 0.433 270 E N 1.791 122.197 120.200 0.343 0.000 2.079 270 E HA 0.157 4.507 4.350 -0.001 0.000 0.191 270 E C -0.375 176.449 176.600 0.372 0.000 0.961 270 E CA 0.517 57.094 56.400 0.295 0.000 0.823 270 E CB 0.536 30.322 29.700 0.143 0.000 0.789 270 E HN 0.297 nan 8.360 nan 0.000 0.459 271 V N 1.701 121.806 119.914 0.318 0.000 2.623 271 V HA 0.209 4.329 4.120 -0.001 0.000 0.304 271 V C -0.418 175.430 176.094 -0.410 0.000 1.054 271 V CA -0.992 61.296 62.300 -0.020 0.000 0.882 271 V CB 2.018 33.834 31.823 -0.012 0.000 1.002 271 V HN 0.029 nan 8.190 nan 0.000 0.424 272 K N 2.633 122.420 120.400 -1.022 0.000 2.126 272 K HA 0.614 4.933 4.320 -0.001 0.000 0.257 272 K C -0.146 176.128 176.600 -0.543 0.000 1.007 272 K CA -0.323 55.180 56.287 -1.306 0.000 0.928 272 K CB 1.008 32.683 32.500 -1.375 0.000 1.013 272 K HN 0.632 nan 8.250 nan 0.000 0.473 273 L N 0.083 121.062 121.223 -0.407 0.000 2.658 273 L HA 0.259 4.598 4.340 -0.001 0.000 0.222 273 L C 1.037 177.831 176.870 -0.127 0.000 1.033 273 L CA 0.424 55.157 54.840 -0.178 0.000 0.949 273 L CB 0.970 42.983 42.059 -0.076 0.000 1.698 273 L HN 0.959 nan 8.230 nan 0.000 0.498 274 G N -0.443 108.281 108.800 -0.126 0.000 2.556 274 G HA2 0.181 4.141 3.960 -0.001 0.000 0.114 274 G HA3 0.181 4.141 3.960 -0.001 0.000 0.114 274 G C -1.338 173.513 174.900 -0.082 0.000 0.956 274 G CA 0.560 45.559 45.100 -0.168 0.000 1.263 274 G HN 0.141 nan 8.290 nan 0.000 0.486 275 Q N -0.048 119.721 119.800 -0.051 0.000 2.889 275 Q HA 0.519 4.859 4.340 -0.001 0.000 0.262 275 Q C -0.932 175.055 176.000 -0.022 0.000 0.966 275 Q CA 0.152 55.944 55.803 -0.019 0.000 0.858 275 Q CB 0.906 29.649 28.738 0.008 0.000 1.845 275 Q HN 2.159 nan 8.270 nan 0.000 0.464 280 E N -1.337 118.905 120.200 0.070 0.000 2.320 280 E HA 0.664 5.013 4.350 -0.001 0.000 0.264 280 E C -1.417 175.308 176.600 0.208 0.000 0.923 280 E CA -0.865 55.630 56.400 0.159 0.000 0.796 280 E CB 3.163 33.073 29.700 0.351 0.000 1.262 280 E HN 0.251 nan 8.360 nan 0.000 0.428 281 V N 1.517 121.538 119.914 0.179 0.000 2.531 281 V HA 0.391 4.510 4.120 -0.001 0.000 0.301 281 V C -1.434 174.746 176.094 0.143 0.000 1.034 281 V CA -0.757 61.653 62.300 0.184 0.000 0.865 281 V CB 0.865 32.734 31.823 0.078 0.000 0.995 281 V HN 0.596 nan 8.190 nan 0.000 0.424 282 W N 3.641 124.978 121.300 0.062 0.000 2.864 282 W HA 0.696 5.355 4.660 -0.001 0.000 0.343 282 W C 0.048 176.613 176.519 0.076 0.000 1.109 282 W CA -0.735 56.649 57.345 0.066 0.000 1.192 282 W CB 2.010 31.509 29.460 0.065 0.000 1.426 282 W HN 0.417 nan 8.180 nan 0.000 0.529 283 M N 2.655 122.399 119.600 0.240 0.000 2.249 283 M HA 0.677 5.157 4.480 -0.001 0.000 0.351 283 M C 0.160 176.527 176.300 0.112 0.000 1.180 283 M CA 0.549 55.888 55.300 0.065 0.000 1.127 283 M CB 0.496 33.030 32.600 -0.110 0.000 1.546 283 M HN 0.616 nan 8.290 nan 0.000 0.461 284 G N 2.118 110.926 108.800 0.015 0.000 2.706 284 G HA2 0.585 4.544 3.960 -0.001 0.000 0.307 284 G HA3 0.585 4.544 3.960 -0.001 0.000 0.307 284 G C -1.735 173.190 174.900 0.042 0.000 1.307 284 G CA -0.513 44.627 45.100 0.066 0.000 0.790 284 G HN 0.581 nan 8.290 nan 0.000 0.503 285 T N 0.115 114.719 114.554 0.084 0.000 2.863 285 T HA 0.486 4.835 4.350 -0.001 0.000 0.285 285 T C -1.763 173.065 174.700 0.215 0.000 1.009 285 T CA -0.159 62.012 62.100 0.118 0.000 0.989 285 T CB 1.912 70.821 68.868 0.069 0.000 1.004 285 T HN 0.502 nan 8.240 nan 0.000 0.455 286 W N 4.855 126.171 121.300 0.027 0.000 2.417 286 W HA 0.475 5.135 4.660 -0.001 0.000 0.315 286 W C 0.186 176.703 176.519 -0.004 0.000 1.045 286 W CA -0.703 56.656 57.345 0.024 0.000 1.221 286 W CB -0.375 29.126 29.460 0.069 0.000 1.309 286 W HN 0.797 nan 8.180 nan 0.000 0.453 287 N N 2.327 121.025 118.700 -0.004 0.000 1.220 287 N HA -0.235 4.505 4.740 -0.001 0.000 0.114 287 N C 0.753 176.237 175.510 -0.044 0.000 0.835 287 N CA 1.902 54.877 53.050 -0.126 0.000 0.863 287 N CB -1.457 36.833 38.487 -0.328 0.000 0.992 287 N HN 0.718 nan 8.380 nan 0.000 0.632 288 G N -1.509 107.248 108.800 -0.072 0.000 3.159 288 G HA2 0.244 4.204 3.960 -0.001 0.000 0.232 288 G HA3 0.244 4.204 3.960 -0.001 0.000 0.232 288 G C 1.061 175.942 174.900 -0.032 0.000 1.116 288 G CA 1.246 46.325 45.100 -0.036 0.000 0.767 288 G HN 0.783 nan 8.290 nan 0.000 0.547 289 T N -3.257 111.264 114.554 -0.055 0.000 3.019 289 T HA 0.154 4.504 4.350 -0.001 0.000 0.247 289 T C 0.852 175.541 174.700 -0.018 0.000 0.992 289 T CA 0.299 62.367 62.100 -0.053 0.000 1.036 289 T CB 0.475 69.283 68.868 -0.101 0.000 1.063 289 T HN -0.064 nan 8.240 nan 0.000 0.476 290 T N 2.973 117.528 114.554 0.002 0.000 2.743 290 T HA 0.518 4.867 4.350 -0.001 0.000 0.292 290 T C -0.270 174.535 174.700 0.176 0.000 0.972 290 T CA -0.618 61.537 62.100 0.091 0.000 0.967 290 T CB 1.785 70.721 68.868 0.113 0.000 0.926 290 T HN 0.304 nan 8.240 nan 0.000 0.459 291 R N 2.766 123.352 120.500 0.143 0.000 2.590 291 R HA 0.444 4.784 4.340 -0.001 0.000 0.274 291 R C -0.293 176.132 176.300 0.208 0.000 1.061 291 R CA -0.149 56.011 56.100 0.100 0.000 1.081 291 R CB 0.152 30.467 30.300 0.026 0.000 0.984 291 R HN 0.577 nan 8.270 nan 0.000 0.448 292 V N -0.018 119.972 119.914 0.127 0.000 3.216 292 V HA 0.827 4.947 4.120 -0.001 0.000 0.302 292 V C -1.187 175.000 176.094 0.156 0.000 1.286 292 V CA -0.983 61.452 62.300 0.225 0.000 1.048 292 V CB 1.767 33.749 31.823 0.265 0.000 1.081 292 V HN 0.895 nan 8.190 nan 0.000 0.442 293 A N 2.445 125.400 122.820 0.225 0.000 2.292 293 A HA 0.924 5.244 4.320 -0.001 0.000 0.319 293 A C -0.616 177.062 177.584 0.157 0.000 1.206 293 A CA -0.617 51.568 52.037 0.247 0.000 0.835 293 A CB 0.497 19.665 19.000 0.280 0.000 1.164 293 A HN 0.953 nan 8.150 nan 0.000 0.505 294 I N 1.995 122.684 120.570 0.199 0.000 2.410 294 I HA 0.322 4.492 4.170 -0.001 0.000 0.286 294 I C -0.044 176.191 176.117 0.196 0.000 1.009 294 I CA -0.418 60.990 61.300 0.179 0.000 1.111 294 I CB 1.924 40.042 38.000 0.196 0.000 1.262 294 I HN 0.681 nan 8.210 nan 0.000 0.443 295 K N 5.378 125.853 120.400 0.125 0.000 2.263 295 K HA 0.442 4.761 4.320 -0.001 0.000 0.272 295 K C -0.140 176.449 176.600 -0.018 0.000 1.033 295 K CA -0.385 55.957 56.287 0.092 0.000 0.884 295 K CB 1.049 33.608 32.500 0.098 0.000 1.107 295 K HN 0.692 nan 8.250 nan 0.000 0.460 296 T N 0.142 114.645 114.554 -0.084 0.000 2.875 296 T HA 0.599 4.948 4.350 -0.001 0.000 0.284 296 T C -0.095 174.487 174.700 -0.198 0.000 0.995 296 T CA -0.937 60.962 62.100 -0.335 0.000 1.060 296 T CB 1.030 69.614 68.868 -0.473 0.000 0.967 296 T HN 0.419 nan 8.240 nan 0.000 0.476 297 L N 2.999 124.084 121.223 -0.231 0.000 2.295 297 L HA 0.967 5.306 4.340 -0.001 0.000 0.285 297 L C 0.346 177.150 176.870 -0.110 0.000 1.035 297 L CA -1.093 53.673 54.840 -0.123 0.000 0.806 297 L CB -0.202 41.804 42.059 -0.087 0.000 1.214 297 L HN 1.334 nan 8.230 nan 0.000 0.426 313 V N 1.512 121.300 119.914 -0.210 0.000 3.544 313 V HA 0.289 4.409 4.120 -0.001 0.000 0.298 313 V C -0.073 175.882 176.094 -0.232 0.000 1.580 313 V CA 0.445 62.641 62.300 -0.174 0.000 1.122 313 V CB 0.318 32.077 31.823 -0.106 0.000 0.951 313 V HN 0.607 nan 8.190 nan 0.000 0.448 314 M N 2.199 121.631 119.600 -0.280 0.000 2.259 314 M HA -0.170 4.309 4.480 -0.001 0.000 0.188 314 M C -0.699 175.351 176.300 -0.416 0.000 0.665 314 M CA 1.020 56.106 55.300 -0.357 0.000 0.464 314 M CB -1.381 30.991 32.600 -0.380 0.000 1.063 314 M HN 0.542 nan 8.290 nan 0.000 0.912 315 K N -1.526 118.631 120.400 -0.406 0.000 2.592 315 K HA 0.622 4.942 4.320 -0.001 0.000 0.259 315 K C -0.905 175.602 176.600 -0.154 0.000 0.937 315 K CA -0.344 55.754 56.287 -0.314 0.000 0.874 315 K CB 0.329 32.526 32.500 -0.505 0.000 1.339 315 K HN 0.139 nan 8.250 nan 0.000 0.425 316 K N 3.298 123.688 120.400 -0.016 0.000 2.264 316 K HA 0.608 4.927 4.320 -0.001 0.000 0.277 316 K C -0.310 176.317 176.600 0.045 0.000 1.067 316 K CA -0.570 55.739 56.287 0.035 0.000 0.900 316 K CB 0.143 32.715 32.500 0.120 0.000 1.124 316 K HN 0.573 nan 8.250 nan 0.000 0.469 317 L N 2.855 124.069 121.223 -0.014 0.000 2.259 317 L HA 0.455 4.795 4.340 -0.001 0.000 0.288 317 L C 0.485 177.384 176.870 0.048 0.000 1.051 317 L CA -0.635 54.271 54.840 0.110 0.000 0.824 317 L CB 1.101 43.156 42.059 -0.006 0.000 1.206 317 L HN 0.721 nan 8.230 nan 0.000 0.429 318 R N 3.188 123.723 120.500 0.058 0.000 2.412 318 R HA 0.385 4.725 4.340 -0.001 0.000 0.304 318 R C -1.226 174.876 176.300 -0.331 0.000 1.066 318 R CA -0.418 55.639 56.100 -0.071 0.000 0.923 318 R CB 0.506 30.829 30.300 0.038 0.000 1.156 318 R HN 0.544 nan 8.270 nan 0.000 0.513 319 H N 2.307 121.081 119.070 -0.492 0.000 2.954 319 H HA 0.051 4.607 4.556 -0.001 0.000 0.361 319 H C 0.043 175.224 175.328 -0.245 0.000 1.122 319 H CA -0.333 55.388 56.048 -0.545 0.000 1.217 319 H CB 1.910 31.092 29.762 -0.966 0.000 1.776 319 H HN 0.795 nan 8.280 nan 0.000 0.533 320 E N 2.542 122.452 120.200 -0.484 0.000 2.401 320 E HA -0.104 4.245 4.350 -0.001 0.000 0.199 320 E C 0.174 176.739 176.600 -0.058 0.000 1.023 320 E CA 0.892 57.158 56.400 -0.225 0.000 0.859 320 E CB 0.254 29.813 29.700 -0.235 0.000 0.780 320 E HN 0.214 nan 8.360 nan 0.000 0.523 321 K N 0.368 120.851 120.400 0.138 0.000 2.399 321 K HA 0.231 4.551 4.320 -0.001 0.000 0.204 321 K C -0.585 176.095 176.600 0.134 0.000 1.023 321 K CA -0.196 56.199 56.287 0.180 0.000 1.127 321 K CB 0.607 33.246 32.500 0.232 0.000 0.856 321 K HN 0.114 nan 8.250 nan 0.000 0.514 322 L N 0.878 122.162 121.223 0.102 0.000 2.313 322 L HA 0.242 4.581 4.340 -0.001 0.000 0.283 322 L C -0.219 176.661 176.870 0.016 0.000 1.013 322 L CA -0.870 53.999 54.840 0.048 0.000 0.816 322 L CB 1.800 43.867 42.059 0.012 0.000 1.236 322 L HN -0.162 nan 8.230 nan 0.000 0.419 323 V N 3.888 123.820 119.914 0.030 0.000 2.509 323 V HA 0.079 4.199 4.120 -0.001 0.000 0.297 323 V C 0.248 176.290 176.094 -0.086 0.000 1.014 323 V CA -0.291 62.004 62.300 -0.008 0.000 1.127 323 V CB 0.809 32.654 31.823 0.037 0.000 0.925 323 V HN 0.865 nan 8.190 nan 0.000 0.480 324 Q N 5.017 124.755 119.800 -0.104 0.000 2.286 324 Q HA 0.314 4.654 4.340 -0.001 0.000 0.267 324 Q C -0.567 175.285 176.000 -0.246 0.000 1.028 324 Q CA -0.183 55.564 55.803 -0.093 0.000 0.901 324 Q CB 1.005 29.806 28.738 0.104 0.000 1.183 324 Q HN 0.926 nan 8.270 nan 0.000 0.392 325 L N 5.586 126.702 121.223 -0.179 0.000 2.534 325 L HA -0.003 4.336 4.340 -0.001 0.000 0.271 325 L C -0.313 176.689 176.870 0.220 0.000 1.178 325 L CA 0.825 55.568 54.840 -0.161 0.000 0.907 325 L CB 0.042 41.925 42.059 -0.294 0.000 1.164 325 L HN 0.679 nan 8.230 nan 0.000 0.482 326 Y N 4.425 124.757 120.300 0.053 0.000 2.266 326 Y HA 0.580 5.130 4.550 -0.001 0.000 0.294 326 Y C 1.067 176.993 175.900 0.043 0.000 1.127 326 Y CA 0.041 58.173 58.100 0.053 0.000 1.140 326 Y CB -0.521 37.805 38.460 -0.224 0.000 1.071 326 Y HN 0.686 nan 8.280 nan 0.000 0.525 327 A N -0.663 122.160 122.820 0.005 0.000 2.586 327 A HA 0.689 5.009 4.320 -0.001 0.000 0.290 327 A C -1.480 176.076 177.584 -0.047 0.000 1.086 327 A CA -0.130 51.889 52.037 -0.031 0.000 0.665 327 A CB 0.920 19.646 19.000 -0.455 0.000 1.279 327 A HN 0.136 nan 8.150 nan 0.000 0.423 328 V N -2.357 117.570 119.914 0.021 0.000 3.078 328 V HA 0.920 5.039 4.120 -0.001 0.000 0.311 328 V C -1.027 175.088 176.094 0.035 0.000 1.138 328 V CA -0.842 61.467 62.300 0.016 0.000 1.007 328 V CB 1.629 33.462 31.823 0.018 0.000 1.045 328 V HN 1.051 nan 8.190 nan 0.000 0.432 329 V N 2.662 122.613 119.914 0.061 0.000 2.349 329 V HA 0.460 4.580 4.120 -0.001 0.000 0.284 329 V C 0.576 176.722 176.094 0.086 0.000 1.014 329 V CA 0.370 62.714 62.300 0.073 0.000 0.826 329 V CB 1.511 33.379 31.823 0.075 0.000 1.009 329 V HN 1.121 nan 8.190 nan 0.000 0.431 330 S N 2.361 118.095 115.700 0.057 0.000 2.577 330 S HA 0.428 4.897 4.470 -0.001 0.000 0.239 330 S C 0.251 174.873 174.600 0.036 0.000 1.236 330 S CA -0.519 57.704 58.200 0.039 0.000 1.233 330 S CB 0.276 63.491 63.200 0.025 0.000 0.908 330 S HN 0.681 nan 8.310 nan 0.000 0.493 331 E N 1.557 121.787 120.200 0.049 0.000 3.387 331 E HA 0.376 4.725 4.350 -0.001 0.000 0.200 331 E C 0.235 176.860 176.600 0.041 0.000 1.248 331 E CA 0.717 57.141 56.400 0.039 0.000 1.240 331 E CB -0.095 29.626 29.700 0.035 0.000 2.409 331 E HN 0.540 nan 8.360 nan 0.000 0.533 332 E N 2.184 122.420 120.200 0.060 0.000 2.448 332 E HA 0.514 4.864 4.350 -0.001 0.000 0.288 332 E C -2.711 173.937 176.600 0.080 0.000 0.936 332 E CA -1.367 55.063 56.400 0.051 0.000 0.809 332 E CB 0.653 30.373 29.700 0.032 0.000 1.408 332 E HN -0.054 nan 8.360 nan 0.000 0.393 333 P HA 0.440 nan 4.420 nan 0.000 0.272 333 P C 0.086 177.426 177.300 0.066 0.000 1.240 333 P CA -0.599 62.514 63.100 0.021 0.000 0.791 333 P CB 0.539 32.196 31.700 -0.072 0.000 0.978 334 I N 0.747 121.305 120.570 -0.020 0.000 2.720 334 I HA 0.120 4.290 4.170 -0.001 0.000 0.287 334 I C -0.318 175.738 176.117 -0.101 0.000 1.090 334 I CA 0.114 61.425 61.300 0.019 0.000 1.384 334 I CB 0.150 38.144 38.000 -0.011 0.000 1.420 334 I HN 0.269 nan 8.210 nan 0.000 0.575 335 Y N 5.048 125.327 120.300 -0.035 0.000 2.386 335 Y HA 0.498 5.047 4.550 -0.001 0.000 0.334 335 Y C -0.609 175.258 175.900 -0.055 0.000 1.002 335 Y CA -0.636 57.438 58.100 -0.044 0.000 1.068 335 Y CB 1.587 40.012 38.460 -0.059 0.000 1.203 335 Y HN 0.260 nan 8.280 nan 0.000 0.443 336 I N 4.197 124.803 120.570 0.061 0.000 2.339 336 I HA 0.471 4.641 4.170 -0.001 0.000 0.290 336 I C -0.669 175.438 176.117 -0.018 0.000 0.994 336 I CA -0.583 60.712 61.300 -0.008 0.000 1.191 336 I CB 1.299 39.276 38.000 -0.039 0.000 1.343 336 I HN 0.242 nan 8.210 nan 0.000 0.458 337 V N 7.078 126.938 119.914 -0.090 0.000 2.547 337 V HA 0.654 4.774 4.120 -0.001 0.000 0.299 337 V C 0.119 176.102 176.094 -0.185 0.000 1.040 337 V CA -0.558 61.659 62.300 -0.138 0.000 0.913 337 V CB 1.609 33.239 31.823 -0.322 0.000 0.992 337 V HN 0.685 nan 8.190 nan 0.000 0.449 338 M N 1.476 120.946 119.600 -0.217 0.000 2.644 338 M HA 0.388 4.868 4.480 -0.001 0.000 0.273 338 M C -0.513 175.442 176.300 -0.575 0.000 1.253 338 M CA -0.589 54.445 55.300 -0.443 0.000 0.852 338 M CB 2.422 34.880 32.600 -0.238 0.000 1.708 338 M HN 0.745 nan 8.290 nan 0.000 0.471 339 E N 1.205 120.845 120.200 -0.934 0.000 2.708 339 E HA -0.127 4.223 4.350 -0.001 0.000 0.260 339 E C -1.734 174.844 176.600 -0.037 0.000 0.937 339 E CA 0.505 56.652 56.400 -0.422 0.000 0.953 339 E CB 0.536 30.085 29.700 -0.251 0.000 0.915 339 E HN 0.432 nan 8.360 nan 0.000 0.487 340 Y N 5.759 126.060 120.300 0.001 0.000 2.326 340 Y HA 0.230 4.780 4.550 -0.000 0.000 0.337 340 Y C -0.628 175.294 175.900 0.037 0.000 1.023 340 Y CA -0.973 57.152 58.100 0.041 0.000 1.143 340 Y CB 0.810 39.325 38.460 0.092 0.000 1.183 340 Y HN 0.418 nan 8.280 nan 0.000 0.485 341 M N 6.131 125.378 119.600 -0.588 0.000 2.047 341 M HA 0.156 4.636 4.480 -0.001 0.000 0.342 341 M C 1.031 176.896 176.300 -0.724 0.000 1.058 341 M CA -0.215 54.797 55.300 -0.480 0.000 0.991 341 M CB 0.863 33.310 32.600 -0.256 0.000 1.474 341 M HN 0.828 nan 8.290 nan 0.000 0.419 342 S N 1.766 117.146 115.700 -0.534 0.000 2.507 342 S HA -0.005 4.465 4.470 -0.001 0.000 0.235 342 S C 1.031 175.538 174.600 -0.155 0.000 0.988 342 S CA 0.692 58.670 58.200 -0.369 0.000 0.944 342 S CB 0.094 63.275 63.200 -0.032 0.000 0.762 342 S HN 0.563 nan 8.310 nan 0.000 0.526 343 K N 1.253 121.560 120.400 -0.156 0.000 2.387 343 K HA 0.350 4.670 4.320 -0.001 0.000 0.203 343 K C 1.315 177.906 176.600 -0.015 0.000 1.030 343 K CA 0.445 56.716 56.287 -0.027 0.000 1.099 343 K CB 0.178 32.632 32.500 -0.077 0.000 0.863 343 K HN 0.470 nan 8.250 nan 0.000 0.529 344 G N 1.905 110.648 108.800 -0.096 0.000 2.601 344 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.261 344 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.261 344 G C 0.339 175.208 174.900 -0.053 0.000 1.289 344 G CA -0.182 44.884 45.100 -0.057 0.000 0.920 344 G HN 0.429 nan 8.290 nan 0.000 0.571 345 C N -0.846 118.444 119.300 -0.017 0.000 2.652 345 C HA 0.642 5.102 4.460 -0.001 0.000 0.412 345 C C 2.155 177.163 174.990 0.029 0.000 1.294 345 C CA 0.008 59.014 59.018 -0.020 0.000 2.127 345 C CB 0.482 28.205 27.740 -0.027 0.000 2.691 345 C HN 1.332 nan 8.230 nan 0.000 0.615 346 L N 2.244 123.470 121.223 0.005 0.000 2.043 346 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 346 L C 2.163 179.115 176.870 0.136 0.000 1.075 346 L CA 1.862 56.737 54.840 0.058 0.000 0.752 346 L CB -0.995 41.076 42.059 0.019 0.000 0.891 346 L HN 0.912 nan 8.230 nan 0.000 0.432 347 L N -0.208 121.063 121.223 0.080 0.000 1.956 347 L HA -0.276 4.064 4.340 -0.001 0.000 0.216 347 L C 2.151 179.077 176.870 0.093 0.000 1.073 347 L CA 2.316 57.204 54.840 0.080 0.000 0.762 347 L CB -1.133 40.949 42.059 0.038 0.000 0.889 347 L HN 0.346 nan 8.230 nan 0.000 0.433 348 D N -1.108 119.341 120.400 0.083 0.000 2.149 348 D HA -0.254 4.385 4.640 -0.001 0.000 0.198 348 D C 2.037 178.403 176.300 0.110 0.000 0.990 348 D CA 1.536 55.582 54.000 0.078 0.000 0.839 348 D CB -0.377 40.459 40.800 0.062 0.000 0.948 348 D HN 0.411 nan 8.370 nan 0.000 0.460 349 F N 1.109 121.062 119.950 0.005 0.000 2.075 349 F HA -0.095 4.431 4.527 -0.001 0.000 0.297 349 F C 2.221 178.034 175.800 0.021 0.000 1.113 349 F CA 1.046 59.054 58.000 0.013 0.000 1.218 349 F CB -0.283 38.722 39.000 0.010 0.000 0.984 349 F HN -0.122 nan 8.300 nan 0.000 0.472 350 L N -0.037 121.301 121.223 0.192 0.000 2.079 350 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 350 L C 2.222 179.090 176.870 -0.004 0.000 1.081 350 L CA 1.706 56.596 54.840 0.083 0.000 0.752 350 L CB -0.593 41.539 42.059 0.121 0.000 0.896 350 L HN 0.120 nan 8.230 nan 0.000 0.433 351 K N -0.425 119.979 120.400 0.007 0.000 2.305 351 K HA 0.050 4.369 4.320 -0.001 0.000 0.199 351 K C 1.273 177.844 176.600 -0.049 0.000 1.047 351 K CA 0.478 56.757 56.287 -0.012 0.000 0.976 351 K CB -0.079 32.428 32.500 0.011 0.000 0.765 351 K HN 0.316 nan 8.250 nan 0.000 0.474 352 G N 0.516 109.268 108.800 -0.079 0.000 2.531 352 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.253 352 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.253 352 G C 0.421 175.242 174.900 -0.132 0.000 1.439 352 G CA -0.359 44.684 45.100 -0.095 0.000 1.056 352 G HN 0.092 nan 8.290 nan 0.000 0.555 353 E N -1.084 119.052 120.200 -0.106 0.000 2.147 353 E HA -0.201 4.149 4.350 -0.001 0.000 0.199 353 E C 2.504 179.065 176.600 -0.065 0.000 1.005 353 E CA 1.296 57.655 56.400 -0.068 0.000 0.810 353 E CB -0.081 29.618 29.700 -0.002 0.000 0.736 353 E HN 0.296 nan 8.360 nan 0.000 0.460 354 M N -0.579 118.900 119.600 -0.201 0.000 2.132 354 M HA -0.050 4.430 4.480 -0.001 0.000 0.263 354 M C 2.411 178.612 176.300 -0.165 0.000 1.065 354 M CA 1.311 56.487 55.300 -0.207 0.000 1.122 354 M CB -1.625 30.526 32.600 -0.750 0.000 1.365 354 M HN 0.215 nan 8.290 nan 0.000 0.411 355 G N 2.161 110.823 108.800 -0.230 0.000 2.869 355 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.236 355 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.236 355 G C 1.482 176.303 174.900 -0.131 0.000 1.134 355 G CA 2.148 47.166 45.100 -0.135 0.000 0.748 355 G HN 0.652 nan 8.290 nan 0.000 0.644 356 K N -0.537 119.709 120.400 -0.256 0.000 2.439 356 K HA 0.062 4.382 4.320 -0.001 0.000 0.197 356 K C 1.859 178.230 176.600 -0.382 0.000 1.041 356 K CA 1.086 57.161 56.287 -0.354 0.000 0.970 356 K CB -0.223 31.980 32.500 -0.495 0.000 0.773 356 K HN 0.530 nan 8.250 nan 0.000 0.479 357 Y N 1.161 121.442 120.300 -0.031 0.000 2.481 357 Y HA 0.254 4.804 4.550 -0.001 0.000 0.258 357 Y C 0.624 176.528 175.900 0.008 0.000 1.103 357 Y CA -0.779 57.314 58.100 -0.011 0.000 1.287 357 Y CB 0.411 38.861 38.460 -0.018 0.000 1.108 357 Y HN -0.163 nan 8.280 nan 0.000 0.529 358 L N 2.448 123.753 121.223 0.136 0.000 2.455 358 L HA 0.126 4.466 4.340 -0.001 0.000 0.272 358 L C 0.364 177.288 176.870 0.090 0.000 1.174 358 L CA 0.145 55.054 54.840 0.115 0.000 0.869 358 L CB 0.265 42.391 42.059 0.110 0.000 1.130 358 L HN 0.135 nan 8.230 nan 0.000 0.474 359 R N 1.799 122.353 120.500 0.089 0.000 3.006 359 R HA 0.300 4.640 4.340 -0.001 0.000 0.235 359 R C 0.775 177.117 176.300 0.071 0.000 1.362 359 R CA -0.984 55.174 56.100 0.096 0.000 1.067 359 R CB 0.460 30.836 30.300 0.127 0.000 1.396 359 R HN 0.385 nan 8.270 nan 0.000 0.504 360 L N 2.159 123.434 121.223 0.088 0.000 2.012 360 L HA -0.086 4.254 4.340 -0.001 0.000 0.210 360 L C -0.967 175.909 176.870 0.011 0.000 1.073 360 L CA 2.090 56.961 54.840 0.052 0.000 0.748 360 L CB -1.169 40.940 42.059 0.084 0.000 0.891 360 L HN 0.458 nan 8.230 nan 0.000 0.431 361 P HA -0.189 nan 4.420 nan 0.000 0.216 361 P C 1.338 178.580 177.300 -0.097 0.000 1.150 361 P CA 1.379 64.229 63.100 -0.417 0.000 0.837 361 P CB 0.029 31.359 31.700 -0.616 0.000 0.786 362 Q N -1.128 118.649 119.800 -0.037 0.000 2.172 362 Q HA -0.017 4.323 4.340 -0.001 0.000 0.200 362 Q C 2.111 178.143 176.000 0.054 0.000 0.964 362 Q CA 1.089 56.906 55.803 0.024 0.000 0.855 362 Q CB -0.908 27.864 28.738 0.057 0.000 0.918 362 Q HN 0.247 nan 8.270 nan 0.000 0.444 363 L N -0.976 120.280 121.223 0.055 0.000 2.072 363 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 363 L C 2.082 178.973 176.870 0.034 0.000 1.079 363 L CA 0.551 55.421 54.840 0.051 0.000 0.752 363 L CB -0.449 41.635 42.059 0.042 0.000 0.906 363 L HN 0.058 nan 8.230 nan 0.000 0.436 364 V N 0.255 120.193 119.914 0.041 0.000 2.343 364 V HA -0.345 3.775 4.120 -0.001 0.000 0.247 364 V C 2.167 178.309 176.094 0.080 0.000 1.051 364 V CA 2.261 64.574 62.300 0.022 0.000 1.036 364 V CB -0.520 31.312 31.823 0.015 0.000 0.654 364 V HN 0.529 nan 8.190 nan 0.000 0.451 365 D N -0.518 119.944 120.400 0.105 0.000 2.117 365 D HA -0.217 4.423 4.640 -0.001 0.000 0.197 365 D C 2.205 178.550 176.300 0.076 0.000 0.987 365 D CA 1.610 55.664 54.000 0.089 0.000 0.829 365 D CB -0.118 40.722 40.800 0.066 0.000 0.961 365 D HN 0.381 nan 8.370 nan 0.000 0.460 366 M N 0.294 119.932 119.600 0.064 0.000 2.082 366 M HA -0.192 4.288 4.480 -0.001 0.000 0.258 366 M C 2.445 178.802 176.300 0.094 0.000 1.069 366 M CA 1.748 57.083 55.300 0.060 0.000 1.102 366 M CB -0.419 32.209 32.600 0.047 0.000 1.336 366 M HN 0.150 nan 8.290 nan 0.000 0.404 367 A N 0.501 123.380 122.820 0.098 0.000 1.883 367 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 367 A C 2.422 180.195 177.584 0.316 0.000 1.186 367 A CA 2.118 54.258 52.037 0.171 0.000 0.624 367 A CB -1.111 17.926 19.000 0.061 0.000 0.822 367 A HN 0.525 nan 8.150 nan 0.000 0.444 368 A N -0.810 122.133 122.820 0.204 0.000 1.917 368 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 368 A C 2.141 179.810 177.584 0.141 0.000 1.182 368 A CA 1.912 54.050 52.037 0.169 0.000 0.633 368 A CB -0.595 18.477 19.000 0.120 0.000 0.819 368 A HN 0.697 nan 8.150 nan 0.000 0.448 369 Q N -0.780 119.095 119.800 0.125 0.000 2.049 369 Q HA -0.059 4.281 4.340 -0.001 0.000 0.198 369 Q C 2.071 178.133 176.000 0.103 0.000 0.971 369 Q CA 1.486 57.351 55.803 0.102 0.000 0.833 369 Q CB -0.291 28.491 28.738 0.074 0.000 0.896 369 Q HN 0.767 nan 8.270 nan 0.000 0.434 370 I N 0.805 121.459 120.570 0.139 0.000 2.226 370 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 370 I C 2.442 178.599 176.117 0.066 0.000 1.100 370 I CA 0.993 62.380 61.300 0.145 0.000 1.374 370 I CB -0.449 37.710 38.000 0.266 0.000 1.057 370 I HN 0.129 nan 8.210 nan 0.000 0.413 371 A N -0.003 122.879 122.820 0.103 0.000 1.940 371 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 371 A C 2.514 180.051 177.584 -0.079 0.000 1.176 371 A CA 2.283 54.251 52.037 -0.116 0.000 0.631 371 A CB -0.818 18.159 19.000 -0.038 0.000 0.814 371 A HN 0.428 nan 8.150 nan 0.000 0.446 372 S N -0.670 115.035 115.700 0.008 0.000 2.383 372 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 372 S C 2.007 176.549 174.600 -0.096 0.000 1.026 372 S CA 1.656 59.875 58.200 0.031 0.000 0.981 372 S CB -0.614 62.667 63.200 0.134 0.000 0.818 372 S HN 0.655 nan 8.310 nan 0.000 0.472 373 G N 1.320 110.060 108.800 -0.101 0.000 2.394 373 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.215 373 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.215 373 G C 1.464 176.215 174.900 -0.248 0.000 1.165 373 G CA 0.785 45.756 45.100 -0.214 0.000 0.784 373 G HN 0.413 nan 8.290 nan 0.000 0.535 374 M N 1.346 120.735 119.600 -0.351 0.000 2.213 374 M HA 0.088 4.568 4.480 -0.001 0.000 0.263 374 M C 2.909 178.889 176.300 -0.533 0.000 1.062 374 M CA 0.952 55.841 55.300 -0.686 0.000 1.105 374 M CB -1.130 30.537 32.600 -1.555 0.000 1.385 374 M HN 0.320 nan 8.290 nan 0.000 0.417 375 A N -1.154 121.505 122.820 -0.269 0.000 1.972 375 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 375 A C 2.134 179.690 177.584 -0.046 0.000 1.169 375 A CA 1.281 53.287 52.037 -0.052 0.000 0.635 375 A CB -1.014 18.007 19.000 0.034 0.000 0.810 375 A HN 0.517 nan 8.150 nan 0.000 0.446 376 Y N 0.603 120.739 120.300 -0.274 0.000 2.163 376 Y HA -0.159 4.391 4.550 -0.001 0.000 0.288 376 Y C 2.273 178.118 175.900 -0.092 0.000 1.136 376 Y CA 1.894 59.855 58.100 -0.231 0.000 1.147 376 Y CB -0.386 37.746 38.460 -0.548 0.000 0.987 376 Y HN 0.049 nan 8.280 nan 0.000 0.509 377 V N 0.985 120.843 119.914 -0.094 0.000 2.324 377 V HA -0.358 3.762 4.120 -0.001 0.000 0.250 377 V C 2.377 178.455 176.094 -0.027 0.000 1.060 377 V CA 2.393 64.663 62.300 -0.049 0.000 1.042 377 V CB -0.773 31.041 31.823 -0.015 0.000 0.650 377 V HN 0.539 nan 8.190 nan 0.000 0.450 378 E N 0.093 120.270 120.200 -0.039 0.000 2.047 378 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 378 E C 2.462 179.049 176.600 -0.021 0.000 0.987 378 E CA 1.091 57.510 56.400 0.031 0.000 0.799 378 E CB -0.067 29.702 29.700 0.115 0.000 0.752 378 E HN 0.519 nan 8.360 nan 0.000 0.449 379 R N -0.475 119.981 120.500 -0.074 0.000 2.148 379 R HA -0.037 4.303 4.340 -0.001 0.000 0.227 379 R C 1.791 178.011 176.300 -0.133 0.000 1.103 379 R CA 0.930 56.979 56.100 -0.085 0.000 0.983 379 R CB -0.004 30.248 30.300 -0.080 0.000 0.874 379 R HN 0.311 nan 8.270 nan 0.000 0.451 380 M N 0.064 119.550 119.600 -0.190 0.000 2.495 380 M HA 0.075 4.555 4.480 -0.001 0.000 0.237 380 M C -0.298 175.862 176.300 -0.233 0.000 1.131 380 M CA 0.427 55.630 55.300 -0.161 0.000 1.032 380 M CB -0.650 31.894 32.600 -0.093 0.000 1.513 380 M HN 0.139 nan 8.290 nan 0.000 0.488 381 N N -0.388 118.212 118.700 -0.167 0.000 2.735 381 N HA -0.223 4.517 4.740 -0.001 0.000 0.248 381 N C -1.028 174.293 175.510 -0.316 0.000 1.083 381 N CA 0.406 53.338 53.050 -0.198 0.000 0.703 381 N CB -1.784 36.582 38.487 -0.202 0.000 1.005 381 N HN 0.374 nan 8.380 nan 0.000 0.550 382 Y N -0.666 119.609 120.300 -0.041 0.000 2.458 382 Y HA 0.694 5.243 4.550 -0.001 0.000 0.322 382 Y C 0.843 176.762 175.900 0.031 0.000 1.259 382 Y CA -0.910 57.180 58.100 -0.016 0.000 1.302 382 Y CB 1.157 39.594 38.460 -0.038 0.000 1.314 382 Y HN -0.191 nan 8.280 nan 0.000 0.509 383 V N 1.051 121.117 119.914 0.254 0.000 2.638 383 V HA 0.123 4.242 4.120 -0.001 0.000 0.306 383 V C 0.260 176.479 176.094 0.208 0.000 1.052 383 V CA -0.755 61.677 62.300 0.220 0.000 0.885 383 V CB 1.527 33.467 31.823 0.195 0.000 0.999 383 V HN 0.886 nan 8.190 nan 0.000 0.424 384 H N 3.923 123.074 119.070 0.136 0.000 2.306 384 H HA 0.140 4.696 4.556 -0.000 0.000 0.307 384 H C 1.515 176.900 175.328 0.094 0.000 1.061 384 H CA 2.001 58.108 56.048 0.098 0.000 1.359 384 H CB 0.465 30.278 29.762 0.085 0.000 1.407 384 H HN 0.733 nan 8.280 nan 0.000 0.517 385 R N -1.045 119.696 120.500 0.402 0.000 3.405 385 R HA -0.153 4.186 4.340 -0.001 0.000 0.458 385 R C -0.549 175.950 176.300 0.332 0.000 0.589 385 R CA 1.265 57.556 56.100 0.320 0.000 1.480 385 R CB -1.355 28.955 30.300 0.016 0.000 2.107 385 R HN 0.312 nan 8.270 nan 0.000 0.379 386 D N 0.305 120.971 120.400 0.443 0.000 3.100 386 D HA 0.164 4.804 4.640 -0.001 0.000 0.350 386 D C -1.373 174.957 176.300 0.051 0.000 1.310 386 D CA -0.383 53.760 54.000 0.239 0.000 0.741 386 D CB 0.445 41.327 40.800 0.138 0.000 1.248 386 D HN 0.026 nan 8.370 nan 0.000 0.527 387 L N 2.703 123.859 121.223 -0.112 0.000 2.369 387 L HA 0.482 4.822 4.340 -0.001 0.000 0.279 387 L C 0.040 176.909 176.870 -0.002 0.000 1.108 387 L CA 0.566 55.237 54.840 -0.280 0.000 0.852 387 L CB -0.146 41.820 42.059 -0.155 0.000 1.169 387 L HN 0.323 nan 8.230 nan 0.000 0.452 388 R N 3.626 124.077 120.500 -0.083 0.000 2.774 388 R HA 0.536 4.875 4.340 -0.001 0.000 0.279 388 R C -0.241 176.009 176.300 -0.084 0.000 1.022 388 R CA -0.330 55.717 56.100 -0.088 0.000 0.855 388 R CB 0.245 30.151 30.300 -0.656 0.000 1.279 388 R HN 0.337 nan 8.270 nan 0.000 0.485 389 A N 0.801 123.613 122.820 -0.013 0.000 1.972 389 A HA 0.007 4.326 4.320 -0.001 0.000 0.219 389 A C 2.163 179.721 177.584 -0.043 0.000 1.169 389 A CA 1.901 53.944 52.037 0.010 0.000 0.635 389 A CB -0.798 18.249 19.000 0.078 0.000 0.810 389 A HN 0.853 nan 8.150 nan 0.000 0.446 390 A N -0.059 122.691 122.820 -0.117 0.000 2.024 390 A HA -0.168 4.152 4.320 -0.001 0.000 0.220 390 A C 1.602 179.116 177.584 -0.117 0.000 1.164 390 A CA 1.745 53.705 52.037 -0.127 0.000 0.643 390 A CB -0.371 18.507 19.000 -0.202 0.000 0.806 390 A HN 0.514 nan 8.150 nan 0.000 0.451 391 N N -0.734 117.897 118.700 -0.114 0.000 2.203 391 N HA 0.190 4.930 4.740 -0.001 0.000 0.207 391 N C -0.521 174.960 175.510 -0.048 0.000 1.130 391 N CA 0.063 53.059 53.050 -0.089 0.000 0.861 391 N CB 0.618 39.074 38.487 -0.052 0.000 1.005 391 N HN 0.248 nan 8.380 nan 0.000 0.507 392 I N 1.558 122.102 120.570 -0.043 0.000 2.412 392 I HA 0.355 4.525 4.170 -0.001 0.000 0.296 392 I C 0.341 176.428 176.117 -0.051 0.000 0.987 392 I CA -0.726 60.558 61.300 -0.026 0.000 1.180 392 I CB 1.304 39.299 38.000 -0.008 0.000 1.340 392 I HN -0.222 nan 8.210 nan 0.000 0.455 393 L N 5.563 126.752 121.223 -0.057 0.000 2.334 393 L HA 0.668 5.008 4.340 -0.001 0.000 0.275 393 L C -0.420 176.369 176.870 -0.136 0.000 1.036 393 L CA -0.933 53.851 54.840 -0.093 0.000 0.807 393 L CB 2.072 44.082 42.059 -0.081 0.000 1.231 393 L HN 0.217 nan 8.230 nan 0.000 0.438 394 V N 0.886 120.676 119.914 -0.207 0.000 2.680 394 V HA 0.782 4.902 4.120 -0.001 0.000 0.309 394 V C 0.373 176.307 176.094 -0.266 0.000 1.052 394 V CA -0.419 61.693 62.300 -0.313 0.000 0.908 394 V CB 1.597 33.039 31.823 -0.635 0.000 1.001 394 V HN 0.918 nan 8.190 nan 0.000 0.431 395 G N 1.630 110.298 108.800 -0.219 0.000 3.175 395 G HA2 0.578 4.538 3.960 -0.001 0.000 0.255 395 G HA3 0.578 4.538 3.960 -0.001 0.000 0.255 395 G C -0.618 174.213 174.900 -0.115 0.000 1.352 395 G CA -0.582 44.426 45.100 -0.153 0.000 1.037 395 G HN 0.528 nan 8.290 nan 0.000 0.556 396 E N 0.389 120.559 120.200 -0.050 0.000 2.438 396 E HA -0.033 4.316 4.350 -0.001 0.000 0.261 396 E C 0.431 177.022 176.600 -0.015 0.000 1.103 396 E CA 0.205 56.599 56.400 -0.010 0.000 0.959 396 E CB 0.379 30.089 29.700 0.016 0.000 0.958 396 E HN 0.561 nan 8.360 nan 0.000 0.447 397 N N 0.827 119.532 118.700 0.008 0.000 2.714 397 N HA -0.268 4.472 4.740 -0.001 0.000 0.250 397 N C -0.140 175.369 175.510 -0.002 0.000 1.117 397 N CA 0.983 54.039 53.050 0.010 0.000 0.719 397 N CB -1.223 37.269 38.487 0.008 0.000 1.081 397 N HN 0.654 nan 8.380 nan 0.000 0.557 398 L N -3.187 118.022 121.223 -0.024 0.000 4.040 398 L HA -0.277 4.062 4.340 -0.001 0.000 0.410 398 L C -0.227 176.597 176.870 -0.076 0.000 1.187 398 L CA 0.469 55.274 54.840 -0.058 0.000 0.956 398 L CB -1.632 40.440 42.059 0.020 0.000 2.022 398 L HN 0.105 nan 8.230 nan 0.000 0.897 399 V N -0.059 119.807 119.914 -0.079 0.000 2.585 399 V HA 0.016 4.136 4.120 -0.001 0.000 0.296 399 V C 0.804 176.839 176.094 -0.097 0.000 1.035 399 V CA 0.240 62.502 62.300 -0.063 0.000 1.084 399 V CB 1.144 32.940 31.823 -0.045 0.000 0.953 399 V HN 0.380 nan 8.190 nan 0.000 0.483 400 C N 5.966 125.232 119.300 -0.057 0.000 2.417 400 C HA 0.672 5.132 4.460 -0.001 0.000 0.324 400 C C 0.063 175.046 174.990 -0.012 0.000 1.240 400 C CA -1.196 57.790 59.018 -0.054 0.000 1.632 400 C CB 1.014 28.736 27.740 -0.030 0.000 2.241 400 C HN 0.888 nan 8.230 nan 0.000 0.499 401 K N 1.666 122.058 120.400 -0.013 0.000 2.464 401 K HA 0.531 4.850 4.320 -0.001 0.000 0.253 401 K C -1.178 175.445 176.600 0.038 0.000 0.933 401 K CA -0.671 55.628 56.287 0.021 0.000 0.801 401 K CB 2.086 34.596 32.500 0.017 0.000 1.271 401 K HN 0.390 nan 8.250 nan 0.000 0.430 402 V N 2.549 122.504 119.914 0.068 0.000 2.557 402 V HA 0.049 4.168 4.120 -0.001 0.000 0.301 402 V C 0.460 176.643 176.094 0.149 0.000 1.026 402 V CA 0.409 62.779 62.300 0.117 0.000 1.137 402 V CB 0.419 32.332 31.823 0.149 0.000 0.917 402 V HN 0.922 nan 8.190 nan 0.000 0.484 403 A N 4.051 126.942 122.820 0.118 0.000 2.352 403 A HA 0.819 5.139 4.320 -0.001 0.000 0.299 403 A C 0.566 178.181 177.584 0.053 0.000 1.160 403 A CA 0.197 52.268 52.037 0.056 0.000 0.933 403 A CB 1.064 19.872 19.000 -0.319 0.000 1.387 403 A HN 0.874 nan 8.150 nan 0.000 0.487 404 D N -3.746 116.456 120.400 -0.331 0.000 2.310 404 D HA 0.074 4.714 4.640 -0.001 0.000 0.470 404 D C -0.362 175.129 176.300 -1.348 0.000 1.038 404 D CA 0.480 53.943 54.000 -0.896 0.000 1.012 404 D CB -0.094 40.474 40.800 -0.387 0.000 1.458 404 D HN 0.393 nan 8.370 nan 0.000 0.457 405 F N -0.088 119.757 119.950 -0.176 0.000 2.959 405 F HA 0.520 5.046 4.527 -0.001 0.000 0.393 405 F C 1.749 177.307 175.800 -0.403 0.000 0.957 405 F CA 0.077 57.914 58.000 -0.272 0.000 1.049 405 F CB 1.217 40.101 39.000 -0.194 0.000 1.189 405 F HN 0.231 nan 8.300 nan 0.000 0.563 406 G N 0.747 109.511 108.800 -0.061 0.000 3.345 406 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.199 406 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.199 406 G C 0.085 174.989 174.900 0.007 0.000 1.057 406 G CA -0.149 44.911 45.100 -0.067 0.000 0.865 406 G HN 0.171 nan 8.290 nan 0.000 0.449 426 I N -2.773 117.947 120.570 0.248 0.000 2.830 426 I HA 0.036 4.206 4.170 -0.001 0.000 0.263 426 I C 1.588 177.790 176.117 0.143 0.000 1.230 426 I CA 0.909 62.295 61.300 0.144 0.000 1.480 426 I CB -0.233 37.787 38.000 0.034 0.000 1.095 426 I HN -0.070 nan 8.210 nan 0.000 0.455 427 K N 0.227 120.765 120.400 0.231 0.000 2.211 427 K HA -0.065 4.255 4.320 -0.001 0.000 0.203 427 K C 1.467 178.096 176.600 0.047 0.000 1.050 427 K CA 1.272 57.589 56.287 0.050 0.000 0.945 427 K CB -0.145 32.265 32.500 -0.150 0.000 0.732 427 K HN 0.543 nan 8.250 nan 0.000 0.451 428 W N 1.186 122.634 121.300 0.247 0.000 3.211 428 W HA 0.096 4.755 4.660 -0.001 0.000 0.292 428 W C 0.058 176.784 176.519 0.345 0.000 1.268 428 W CA 0.018 57.549 57.345 0.310 0.000 1.702 428 W CB 0.413 30.006 29.460 0.223 0.000 1.092 428 W HN -0.189 nan 8.180 nan 0.000 0.643 429 T N 1.551 116.311 114.554 0.343 0.000 2.767 429 T HA 0.486 4.836 4.350 -0.001 0.000 0.288 429 T C 0.418 174.894 174.700 -0.374 0.000 0.963 429 T CA -0.358 61.796 62.100 0.090 0.000 1.019 429 T CB 1.807 70.721 68.868 0.077 0.000 0.923 429 T HN -0.015 nan 8.240 nan 0.000 0.468 430 A N 5.581 127.993 122.820 -0.680 0.000 2.561 430 A HA 0.259 4.579 4.320 -0.001 0.000 0.234 430 A C -1.080 175.944 177.584 -0.933 0.000 1.055 430 A CA -0.914 50.291 52.037 -1.387 0.000 0.756 430 A CB -0.168 18.379 19.000 -0.754 0.000 0.986 430 A HN 0.531 nan 8.150 nan 0.000 0.505 431 P HA -0.202 nan 4.420 nan 0.000 0.215 431 P C 1.360 178.367 177.300 -0.488 0.000 1.153 431 P CA 1.625 64.370 63.100 -0.593 0.000 0.853 431 P CB 0.095 31.510 31.700 -0.475 0.000 0.788 432 E N 0.084 120.043 120.200 -0.401 0.000 2.274 432 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 432 E C 1.719 178.117 176.600 -0.337 0.000 0.996 432 E CA 1.460 57.717 56.400 -0.238 0.000 0.840 432 E CB -0.967 28.698 29.700 -0.057 0.000 0.772 432 E HN 0.165 nan 8.360 nan 0.000 0.491 433 A N 1.590 124.095 122.820 -0.526 0.000 1.903 433 A HA 0.327 4.647 4.320 -0.001 0.000 0.213 433 A C 2.447 179.638 177.584 -0.654 0.000 1.185 433 A CA 1.348 52.871 52.037 -0.857 0.000 0.628 433 A CB -0.462 17.729 19.000 -1.349 0.000 0.830 433 A HN 0.364 nan 8.150 nan 0.000 0.446 434 A N -0.477 122.058 122.820 -0.475 0.000 1.968 434 A HA 0.124 4.443 4.320 -0.001 0.000 0.217 434 A C 2.113 179.522 177.584 -0.293 0.000 1.169 434 A CA 1.314 53.183 52.037 -0.281 0.000 0.638 434 A CB -0.382 18.461 19.000 -0.262 0.000 0.812 434 A HN 0.439 nan 8.150 nan 0.000 0.446 435 L N -2.752 118.175 121.223 -0.493 0.000 2.130 435 L HA 0.026 4.366 4.340 -0.001 0.000 0.200 435 L C 1.394 177.872 176.870 -0.653 0.000 1.075 435 L CA 0.800 55.197 54.840 -0.739 0.000 0.768 435 L CB -0.126 41.176 42.059 -1.262 0.000 0.933 435 L HN 0.467 nan 8.230 nan 0.000 0.451 436 Y N -0.418 119.831 120.300 -0.086 0.000 2.636 436 Y HA 0.398 4.948 4.550 -0.001 0.000 0.260 436 Y C 1.545 177.435 175.900 -0.016 0.000 1.177 436 Y CA -0.553 57.518 58.100 -0.048 0.000 1.209 436 Y CB -0.320 38.105 38.460 -0.059 0.000 1.166 436 Y HN 0.196 nan 8.280 nan 0.000 0.531 437 G N 1.491 110.332 108.800 0.068 0.000 2.269 437 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.277 437 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.277 437 G C 0.400 175.423 174.900 0.204 0.000 1.008 437 G CA 0.093 45.320 45.100 0.211 0.000 0.774 437 G HN 0.460 nan 8.290 nan 0.000 0.511 438 R N -0.307 120.202 120.500 0.015 0.000 2.893 438 R HA 0.387 4.726 4.340 -0.001 0.000 0.243 438 R C -0.457 175.788 176.300 -0.093 0.000 1.481 438 R CA -0.355 55.760 56.100 0.025 0.000 1.250 438 R CB -0.033 30.283 30.300 0.026 0.000 1.213 438 R HN 0.216 nan 8.270 nan 0.000 0.609 439 F N 1.526 121.502 119.950 0.043 0.000 2.421 439 F HA 0.172 4.699 4.527 -0.001 0.000 0.358 439 F C 1.223 177.065 175.800 0.070 0.000 1.115 439 F CA -0.056 57.979 58.000 0.058 0.000 1.160 439 F CB 1.043 40.081 39.000 0.063 0.000 1.123 439 F HN 0.318 nan 8.300 nan 0.000 0.508 440 T N -0.051 114.624 114.554 0.201 0.000 2.838 440 T HA 0.349 4.699 4.350 -0.001 0.000 0.292 440 T C 0.718 175.539 174.700 0.201 0.000 1.113 440 T CA -0.742 61.458 62.100 0.167 0.000 1.008 440 T CB 1.249 70.178 68.868 0.103 0.000 1.259 440 T HN 0.353 nan 8.240 nan 0.000 0.520 441 I N 0.816 121.500 120.570 0.189 0.000 2.399 441 I HA -0.122 4.047 4.170 -0.001 0.000 0.254 441 I C 1.973 178.227 176.117 0.228 0.000 1.146 441 I CA 1.612 63.064 61.300 0.252 0.000 1.412 441 I CB -0.278 37.858 38.000 0.226 0.000 1.076 441 I HN 0.526 nan 8.210 nan 0.000 0.432 442 K N 0.039 120.521 120.400 0.137 0.000 2.167 442 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 442 K C 2.309 178.995 176.600 0.143 0.000 1.052 442 K CA 1.329 57.669 56.287 0.089 0.000 0.956 442 K CB -0.652 31.879 32.500 0.051 0.000 0.735 442 K HN 0.543 nan 8.250 nan 0.000 0.451 443 S N 1.351 117.139 115.700 0.147 0.000 2.402 443 S HA -0.132 4.338 4.470 -0.001 0.000 0.229 443 S C 1.497 176.280 174.600 0.305 0.000 1.021 443 S CA 1.076 59.369 58.200 0.155 0.000 0.974 443 S CB -0.202 62.986 63.200 -0.020 0.000 0.800 443 S HN 0.107 nan 8.310 nan 0.000 0.484 444 D N 1.819 122.427 120.400 0.345 0.000 2.116 444 D HA -0.076 4.563 4.640 -0.001 0.000 0.193 444 D C 2.099 178.716 176.300 0.529 0.000 0.998 444 D CA 1.217 55.494 54.000 0.463 0.000 0.836 444 D CB -0.695 40.416 40.800 0.517 0.000 0.951 444 D HN 0.324 nan 8.370 nan 0.000 0.449 445 V N 0.897 120.958 119.914 0.244 0.000 2.332 445 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 445 V C 2.173 178.384 176.094 0.195 0.000 1.055 445 V CA 1.464 63.696 62.300 -0.113 0.000 1.038 445 V CB -0.515 31.067 31.823 -0.403 0.000 0.651 445 V HN 0.410 nan 8.190 nan 0.000 0.450 446 W N 1.151 122.530 121.300 0.131 0.000 2.335 446 W HA -0.216 4.444 4.660 0.001 0.000 0.311 446 W C 2.454 179.188 176.519 0.358 0.000 1.213 446 W CA 2.213 59.710 57.345 0.253 0.000 1.274 446 W CB -0.536 29.058 29.460 0.223 0.000 1.148 446 W HN 0.348 nan 8.180 nan 0.000 0.498 447 S N 0.467 116.575 115.700 0.681 0.000 2.402 447 S HA -0.185 4.285 4.470 -0.001 0.000 0.229 447 S C 1.529 176.418 174.600 0.480 0.000 1.021 447 S CA 1.329 59.902 58.200 0.621 0.000 0.974 447 S CB -0.951 62.577 63.200 0.547 0.000 0.800 447 S HN 0.316 nan 8.310 nan 0.000 0.484 448 F N 2.812 122.939 119.950 0.296 0.000 2.134 448 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 448 F C 2.315 178.153 175.800 0.062 0.000 1.097 448 F CA 1.168 59.295 58.000 0.212 0.000 1.264 448 F CB -0.998 38.189 39.000 0.312 0.000 1.001 448 F HN 0.225 nan 8.300 nan 0.000 0.479 449 G N 1.518 110.303 108.800 -0.025 0.000 2.513 449 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.219 449 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.219 449 G C 1.648 176.521 174.900 -0.044 0.000 1.160 449 G CA 1.398 46.269 45.100 -0.382 0.000 0.767 449 G HN 0.389 nan 8.290 nan 0.000 0.571 450 I N 0.646 121.379 120.570 0.272 0.000 2.226 450 I HA -0.079 4.090 4.170 -0.001 0.000 0.245 450 I C 2.708 178.878 176.117 0.089 0.000 1.100 450 I CA 0.713 62.114 61.300 0.167 0.000 1.374 450 I CB -1.192 36.831 38.000 0.038 0.000 1.057 450 I HN 0.191 nan 8.210 nan 0.000 0.413 451 L N 0.561 121.855 121.223 0.118 0.000 2.046 451 L HA -0.218 4.122 4.340 -0.001 0.000 0.208 451 L C 2.662 179.454 176.870 -0.130 0.000 1.077 451 L CA 1.344 56.213 54.840 0.049 0.000 0.747 451 L CB -0.144 41.911 42.059 -0.007 0.000 0.896 451 L HN 0.179 nan 8.230 nan 0.000 0.432 452 L N -0.447 120.591 121.223 -0.308 0.000 2.043 452 L HA -0.269 4.071 4.340 -0.001 0.000 0.212 452 L C 2.764 179.556 176.870 -0.129 0.000 1.075 452 L CA 2.072 56.736 54.840 -0.294 0.000 0.752 452 L CB -1.144 40.683 42.059 -0.385 0.000 0.891 452 L HN 0.513 nan 8.230 nan 0.000 0.432 453 T N -2.867 111.652 114.554 -0.058 0.000 2.737 453 T HA -0.198 4.151 4.350 -0.001 0.000 0.265 453 T C 1.594 176.288 174.700 -0.010 0.000 1.038 453 T CA 1.291 63.383 62.100 -0.014 0.000 1.144 453 T CB -0.369 68.502 68.868 0.005 0.000 0.866 453 T HN 0.380 nan 8.240 nan 0.000 0.434 454 E N 1.239 121.452 120.200 0.023 0.000 2.086 454 E HA -0.147 4.202 4.350 -0.001 0.000 0.200 454 E C 2.296 178.923 176.600 0.046 0.000 1.012 454 E CA 1.665 58.108 56.400 0.072 0.000 0.812 454 E CB -0.533 29.266 29.700 0.164 0.000 0.743 454 E HN 0.497 nan 8.360 nan 0.000 0.453 455 L N 0.630 121.863 121.223 0.016 0.000 1.989 455 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 455 L C 2.894 179.772 176.870 0.013 0.000 1.071 455 L CA 1.859 56.707 54.840 0.012 0.000 0.749 455 L CB -0.854 41.190 42.059 -0.026 0.000 0.890 455 L HN 0.315 nan 8.230 nan 0.000 0.431 456 T N -4.892 109.659 114.554 -0.005 0.000 3.072 456 T HA -0.089 4.261 4.350 -0.001 0.000 0.266 456 T C 1.481 176.186 174.700 0.009 0.000 1.127 456 T CA 1.117 63.219 62.100 0.004 0.000 1.107 456 T CB -0.560 68.304 68.868 -0.007 0.000 0.910 456 T HN 0.468 nan 8.240 nan 0.000 0.513 457 T N -1.251 113.308 114.554 0.008 0.000 3.069 457 T HA 0.268 4.617 4.350 -0.001 0.000 0.252 457 T C 0.427 175.135 174.700 0.013 0.000 1.053 457 T CA -0.577 61.526 62.100 0.006 0.000 0.964 457 T CB -0.230 68.636 68.868 -0.003 0.000 1.005 457 T HN 0.195 nan 8.240 nan 0.000 0.532 458 K N 0.984 121.397 120.400 0.023 0.000 3.125 458 K HA -0.146 4.174 4.320 -0.001 0.000 0.268 458 K C 0.998 177.621 176.600 0.037 0.000 1.078 458 K CA 0.691 56.993 56.287 0.026 0.000 0.775 458 K CB -2.505 29.995 32.500 0.001 0.000 1.253 458 K HN 1.216 nan 8.250 nan 0.000 0.486 459 G N 0.096 108.931 108.800 0.057 0.000 2.160 459 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.244 459 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.244 459 G C 0.064 175.013 174.900 0.082 0.000 1.022 459 G CA 0.266 45.416 45.100 0.082 0.000 0.741 459 G HN 0.254 nan 8.290 nan 0.000 0.508 460 R N -0.400 120.133 120.500 0.055 0.000 2.641 460 R HA 0.402 4.741 4.340 -0.001 0.000 0.269 460 R C 0.939 177.282 176.300 0.072 0.000 1.074 460 R CA -0.629 55.500 56.100 0.049 0.000 1.133 460 R CB 0.494 30.803 30.300 0.016 0.000 1.029 460 R HN 0.176 nan 8.270 nan 0.000 0.488 461 V N 5.902 125.866 119.914 0.084 0.000 2.585 461 V HA 0.044 4.164 4.120 -0.001 0.000 0.296 461 V C -1.400 174.673 176.094 -0.035 0.000 1.035 461 V CA -0.845 61.515 62.300 0.099 0.000 1.084 461 V CB 0.601 32.504 31.823 0.134 0.000 0.953 461 V HN 0.679 nan 8.190 nan 0.000 0.483 462 P HA 0.028 nan 4.420 nan 0.000 0.270 462 P C -0.676 176.525 177.300 -0.164 0.000 1.223 462 P CA -0.059 62.838 63.100 -0.338 0.000 0.785 462 P CB 0.092 31.421 31.700 -0.618 0.000 0.923 463 Y N -2.534 117.686 120.300 -0.134 0.000 3.027 463 Y HA -0.157 4.393 4.550 -0.000 0.000 0.195 463 Y C -1.567 174.299 175.900 -0.057 0.000 1.381 463 Y CA -0.257 57.799 58.100 -0.073 0.000 1.015 463 Y CB -2.746 35.659 38.460 -0.092 0.000 1.329 463 Y HN 0.382 nan 8.280 nan 0.000 0.462 464 P HA 0.176 nan 4.420 nan 0.000 0.265 464 P C 1.243 178.559 177.300 0.026 0.000 1.193 464 P CA 1.629 64.741 63.100 0.021 0.000 0.765 464 P CB 1.288 32.989 31.700 0.001 0.000 0.823 465 G N 2.294 111.106 108.800 0.020 0.000 2.245 465 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.264 465 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.264 465 G C 0.181 175.078 174.900 -0.005 0.000 0.985 465 G CA 0.109 45.213 45.100 0.006 0.000 0.625 465 G HN 0.503 nan 8.290 nan 0.000 0.536 466 M N 0.771 120.374 119.600 0.005 0.000 2.233 466 M HA 0.592 5.072 4.480 -0.001 0.000 0.355 466 M C 0.554 176.837 176.300 -0.028 0.000 1.191 466 M CA -0.553 54.729 55.300 -0.029 0.000 1.101 466 M CB 2.034 34.609 32.600 -0.042 0.000 1.592 466 M HN -0.018 nan 8.290 nan 0.000 0.461 467 V N 3.165 123.050 119.914 -0.049 0.000 2.904 467 V HA 0.118 4.238 4.120 -0.001 0.000 0.305 467 V C 1.124 177.178 176.094 -0.066 0.000 1.067 467 V CA -0.078 62.199 62.300 -0.039 0.000 1.044 467 V CB 1.422 33.225 31.823 -0.033 0.000 1.050 467 V HN 0.903 nan 8.190 nan 0.000 0.475 468 N N 2.528 121.201 118.700 -0.045 0.000 2.073 468 N HA -0.233 4.507 4.740 -0.001 0.000 0.199 468 N C 1.727 177.180 175.510 -0.096 0.000 1.023 468 N CA 2.243 55.256 53.050 -0.061 0.000 0.880 468 N CB -0.538 37.936 38.487 -0.022 0.000 1.052 468 N HN 0.626 nan 8.380 nan 0.000 0.449 469 R N 1.117 121.571 120.500 -0.077 0.000 2.120 469 R HA 0.001 4.341 4.340 -0.001 0.000 0.234 469 R C 1.975 178.211 176.300 -0.107 0.000 1.123 469 R CA 1.230 57.280 56.100 -0.084 0.000 0.975 469 R CB -0.217 30.047 30.300 -0.061 0.000 0.866 469 R HN 0.414 nan 8.270 nan 0.000 0.446 470 E N -0.740 119.391 120.200 -0.115 0.000 2.107 470 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 470 E C 1.641 178.119 176.600 -0.203 0.000 0.982 470 E CA 1.187 57.502 56.400 -0.140 0.000 0.809 470 E CB 0.217 29.841 29.700 -0.127 0.000 0.756 470 E HN 0.176 nan 8.360 nan 0.000 0.459 471 V N 1.315 121.079 119.914 -0.250 0.000 2.307 471 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 471 V C 2.453 178.343 176.094 -0.341 0.000 1.045 471 V CA 1.307 63.352 62.300 -0.425 0.000 1.024 471 V CB -0.382 31.102 31.823 -0.564 0.000 0.651 471 V HN 0.314 nan 8.190 nan 0.000 0.449 472 L N 0.333 121.411 121.223 -0.242 0.000 2.017 472 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 472 L C 2.717 179.499 176.870 -0.146 0.000 1.073 472 L CA 2.261 56.987 54.840 -0.190 0.000 0.745 472 L CB -0.956 41.009 42.059 -0.157 0.000 0.894 472 L HN 0.566 nan 8.230 nan 0.000 0.432 473 D N -1.718 118.605 120.400 -0.129 0.000 2.149 473 D HA -0.232 4.408 4.640 -0.001 0.000 0.198 473 D C 2.007 178.260 176.300 -0.079 0.000 0.990 473 D CA 1.290 55.233 54.000 -0.095 0.000 0.839 473 D CB -0.273 40.474 40.800 -0.088 0.000 0.948 473 D HN 0.347 nan 8.370 nan 0.000 0.460 474 Q N -0.228 119.507 119.800 -0.108 0.000 2.096 474 Q HA 0.004 4.344 4.340 -0.001 0.000 0.197 474 Q C 2.812 178.842 176.000 0.049 0.000 0.964 474 Q CA 0.908 56.670 55.803 -0.067 0.000 0.838 474 Q CB -0.142 28.464 28.738 -0.219 0.000 0.906 474 Q HN 0.543 nan 8.270 nan 0.000 0.444 475 V N 1.812 121.731 119.914 0.009 0.000 2.407 475 V HA -0.214 3.905 4.120 -0.001 0.000 0.248 475 V C 2.273 178.405 176.094 0.063 0.000 1.055 475 V CA 1.570 63.916 62.300 0.077 0.000 1.049 475 V CB -0.409 31.430 31.823 0.028 0.000 0.662 475 V HN 0.250 nan 8.190 nan 0.000 0.455 476 E N 0.599 120.799 120.200 -0.001 0.000 2.077 476 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 476 E C 2.318 178.935 176.600 0.028 0.000 0.989 476 E CA 1.159 57.557 56.400 -0.004 0.000 0.800 476 E CB -0.282 29.398 29.700 -0.034 0.000 0.746 476 E HN 0.585 nan 8.360 nan 0.000 0.452 477 R N -0.718 119.803 120.500 0.035 0.000 2.323 477 R HA 0.068 4.408 4.340 -0.001 0.000 0.198 477 R C 1.222 177.568 176.300 0.076 0.000 0.988 477 R CA 0.609 56.738 56.100 0.048 0.000 1.041 477 R CB 0.181 30.504 30.300 0.039 0.000 0.926 477 R HN 0.251 nan 8.270 nan 0.000 0.476 478 G N 0.271 109.130 108.800 0.099 0.000 2.179 478 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.220 478 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.220 478 G C -0.141 174.825 174.900 0.109 0.000 0.990 478 G CA -0.273 44.887 45.100 0.100 0.000 0.646 478 G HN 0.431 nan 8.290 nan 0.000 0.517 479 Y N 2.939 123.257 120.300 0.030 0.000 2.620 479 Y HA 0.530 5.080 4.550 0.000 0.000 0.330 479 Y C 0.522 176.440 175.900 0.030 0.000 1.186 479 Y CA 0.044 58.162 58.100 0.030 0.000 1.467 479 Y CB 0.465 38.936 38.460 0.017 0.000 1.262 479 Y HN 0.183 nan 8.280 nan 0.000 0.550 480 R N 6.638 126.698 120.500 -0.735 0.000 2.686 480 R HA 0.310 4.649 4.340 -0.001 0.000 0.283 480 R C -0.730 175.068 176.300 -0.836 0.000 0.978 480 R CA -1.176 54.565 56.100 -0.598 0.000 0.897 480 R CB 1.737 31.914 30.300 -0.206 0.000 1.192 480 R HN 0.882 nan 8.270 nan 0.000 0.457 481 M N 4.493 123.698 119.600 -0.660 0.000 2.248 481 M HA 0.017 4.497 4.480 -0.001 0.000 0.343 481 M C -1.610 174.641 176.300 -0.081 0.000 1.243 481 M CA -0.273 54.794 55.300 -0.389 0.000 1.025 481 M CB 0.216 32.549 32.600 -0.445 0.000 1.759 481 M HN 0.214 nan 8.290 nan 0.000 0.452 482 P HA 0.097 nan 4.420 nan 0.000 0.282 482 P C -0.729 176.268 177.300 -0.505 0.000 1.287 482 P CA -0.753 62.201 63.100 -0.243 0.000 0.792 482 P CB 0.495 32.106 31.700 -0.147 0.000 1.163 483 C N 1.617 120.479 119.300 -0.730 0.000 2.590 483 C HA 0.141 4.600 4.460 -0.001 0.000 0.411 483 C C -1.836 173.008 174.990 -0.244 0.000 1.420 483 C CA -0.686 57.972 59.018 -0.600 0.000 1.643 483 C CB -1.714 25.814 27.740 -0.352 0.000 2.528 483 C HN 0.406 nan 8.230 nan 0.000 0.606 484 P HA 0.150 nan 4.420 nan 0.000 0.265 484 P C -2.418 174.855 177.300 -0.045 0.000 1.187 484 P CA -0.516 62.545 63.100 -0.065 0.000 0.766 484 P CB -0.161 31.522 31.700 -0.028 0.000 0.820 485 P HA -0.042 nan 4.420 nan 0.000 0.262 485 P C 0.195 177.500 177.300 0.009 0.000 1.182 485 P CA 0.615 63.707 63.100 -0.013 0.000 0.761 485 P CB 0.034 31.728 31.700 -0.010 0.000 0.795 486 E N -1.792 118.420 120.200 0.021 0.000 3.799 486 E HA -0.270 4.080 4.350 -0.001 0.000 0.320 486 E C 0.153 176.802 176.600 0.082 0.000 0.760 486 E CA 0.515 56.947 56.400 0.052 0.000 1.153 486 E CB -1.894 27.843 29.700 0.060 0.000 1.589 486 E HN 0.554 nan 8.360 nan 0.000 0.448 487 C N 2.010 121.344 119.300 0.057 0.000 2.576 487 C HA 0.360 4.819 4.460 -0.001 0.000 0.401 487 C C -1.920 173.127 174.990 0.095 0.000 1.314 487 C CA -1.636 57.426 59.018 0.074 0.000 1.855 487 C CB -0.145 27.617 27.740 0.037 0.000 2.537 487 C HN 0.036 nan 8.230 nan 0.000 0.578 488 P HA 0.147 nan 4.420 nan 0.000 0.269 488 P C 0.416 177.801 177.300 0.142 0.000 1.215 488 P CA 0.278 63.472 63.100 0.158 0.000 0.780 488 P CB 0.522 32.361 31.700 0.232 0.000 0.898 489 E N 0.762 121.033 120.200 0.119 0.000 2.077 489 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 489 E C 1.930 178.617 176.600 0.145 0.000 0.989 489 E CA 2.003 58.477 56.400 0.124 0.000 0.800 489 E CB -0.406 29.346 29.700 0.087 0.000 0.746 489 E HN 0.531 nan 8.360 nan 0.000 0.452 490 S N 0.137 115.932 115.700 0.160 0.000 2.400 490 S HA -0.191 4.278 4.470 -0.001 0.000 0.232 490 S C 1.948 176.721 174.600 0.288 0.000 1.025 490 S CA 1.057 59.389 58.200 0.220 0.000 0.993 490 S CB -0.286 63.047 63.200 0.223 0.000 0.808 490 S HN 0.231 nan 8.310 nan 0.000 0.478 491 L N 1.375 122.756 121.223 0.263 0.000 2.131 491 L HA 0.084 4.424 4.340 -0.001 0.000 0.206 491 L C 2.552 179.422 176.870 -0.000 0.000 1.087 491 L CA 1.778 56.690 54.840 0.120 0.000 0.767 491 L CB -0.878 41.170 42.059 -0.018 0.000 0.917 491 L HN 0.506 nan 8.230 nan 0.000 0.441 492 H N -0.885 118.149 119.070 -0.059 0.000 2.387 492 H HA -0.216 4.340 4.556 -0.001 0.000 0.299 492 H C 1.730 176.954 175.328 -0.172 0.000 1.090 492 H CA 1.849 57.824 56.048 -0.122 0.000 1.332 492 H CB 0.162 29.893 29.762 -0.053 0.000 1.386 492 H HN 0.550 nan 8.280 nan 0.000 0.516 493 D N 0.278 120.576 120.400 -0.170 0.000 2.133 493 D HA -0.184 4.455 4.640 -0.001 0.000 0.195 493 D C 2.426 178.519 176.300 -0.345 0.000 0.997 493 D CA 1.162 55.022 54.000 -0.233 0.000 0.840 493 D CB -0.305 40.450 40.800 -0.076 0.000 0.947 493 D HN 0.356 nan 8.370 nan 0.000 0.452 494 L N -0.250 120.775 121.223 -0.330 0.000 2.056 494 L HA -0.031 4.308 4.340 -0.001 0.000 0.207 494 L C 2.346 178.884 176.870 -0.553 0.000 1.078 494 L CA 1.433 56.008 54.840 -0.441 0.000 0.749 494 L CB -0.417 41.387 42.059 -0.425 0.000 0.901 494 L HN 0.159 nan 8.230 nan 0.000 0.433 495 M N -1.765 117.424 119.600 -0.685 0.000 2.082 495 M HA -0.316 4.164 4.480 -0.001 0.000 0.258 495 M C 2.409 177.800 176.300 -1.514 0.000 1.069 495 M CA 2.112 56.672 55.300 -1.234 0.000 1.102 495 M CB -1.058 30.743 32.600 -1.331 0.000 1.336 495 M HN 0.359 nan 8.290 nan 0.000 0.404 496 C N 0.265 118.966 119.300 -0.998 0.000 2.425 496 C HA -0.129 4.331 4.460 -0.001 0.000 0.277 496 C C 2.715 177.465 174.990 -0.399 0.000 1.280 496 C CA 0.765 59.453 59.018 -0.549 0.000 1.744 496 C CB -1.138 26.358 27.740 -0.406 0.000 1.989 496 C HN 0.568 nan 8.230 nan 0.000 0.491 497 Q N -0.488 119.058 119.800 -0.424 0.000 2.112 497 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 497 Q C 2.301 178.103 176.000 -0.330 0.000 0.987 497 Q CA 1.977 57.577 55.803 -0.338 0.000 0.858 497 Q CB -0.369 28.153 28.738 -0.360 0.000 0.905 497 Q HN 0.725 nan 8.270 nan 0.000 0.420 498 C N -0.727 118.285 119.300 -0.481 0.000 2.432 498 C HA -0.103 4.357 4.460 -0.001 0.000 0.280 498 C C 1.429 176.237 174.990 -0.304 0.000 1.353 498 C CA -0.027 58.737 59.018 -0.423 0.000 1.766 498 C CB -0.831 26.583 27.740 -0.542 0.000 1.924 498 C HN 0.615 nan 8.230 nan 0.000 0.509 499 W N 1.229 122.270 121.300 -0.432 0.000 3.325 499 W HA 0.317 4.978 4.660 0.001 0.000 0.370 499 W C 0.776 177.211 176.519 -0.140 0.000 1.169 499 W CA -0.956 55.979 57.345 -0.684 0.000 1.874 499 W CB -1.091 27.823 29.460 -0.910 0.000 1.076 499 W HN 0.313 nan 8.180 nan 0.000 0.684 500 R N 1.405 121.988 120.500 0.138 0.000 2.583 500 R HA -0.082 4.257 4.340 -0.001 0.000 0.274 500 R C 1.796 178.260 176.300 0.273 0.000 0.998 500 R CA 0.379 56.569 56.100 0.152 0.000 1.081 500 R CB 0.695 31.024 30.300 0.049 0.000 0.940 500 R HN 0.016 nan 8.270 nan 0.000 0.413 501 K N 1.717 122.244 120.400 0.212 0.000 2.113 501 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 501 K C 0.224 176.898 176.600 0.123 0.000 1.047 501 K CA 1.577 57.972 56.287 0.179 0.000 0.928 501 K CB 0.123 32.690 32.500 0.111 0.000 0.716 501 K HN 0.479 nan 8.250 nan 0.000 0.446 502 D N 0.009 120.466 120.400 0.094 0.000 2.347 502 D HA 0.111 4.751 4.640 -0.001 0.000 0.235 502 D C -2.005 174.330 176.300 0.059 0.000 1.149 502 D CA -2.401 51.633 54.000 0.057 0.000 0.850 502 D CB 1.687 42.506 40.800 0.030 0.000 1.061 502 D HN -0.030 nan 8.370 nan 0.000 0.487 503 P HA -0.144 nan 4.420 nan 0.000 0.218 503 P C 0.917 178.231 177.300 0.024 0.000 1.146 503 P CA 0.876 64.009 63.100 0.054 0.000 0.813 503 P CB 0.379 32.099 31.700 0.033 0.000 0.778 504 E N -0.589 119.615 120.200 0.007 0.000 2.400 504 E HA -0.092 4.257 4.350 -0.001 0.000 0.195 504 E C 1.121 177.701 176.600 -0.032 0.000 1.012 504 E CA 0.388 56.781 56.400 -0.011 0.000 0.875 504 E CB 0.093 29.788 29.700 -0.008 0.000 0.859 504 E HN 0.108 nan 8.360 nan 0.000 0.498 505 E N 0.538 120.720 120.200 -0.030 0.000 2.371 505 E HA 0.024 4.374 4.350 -0.001 0.000 0.194 505 E C 0.294 176.836 176.600 -0.097 0.000 1.012 505 E CA 0.209 56.575 56.400 -0.058 0.000 0.860 505 E CB -0.081 29.595 29.700 -0.040 0.000 0.811 505 E HN 0.051 nan 8.360 nan 0.000 0.502 506 R N 1.940 122.394 120.500 -0.076 0.000 2.623 506 R HA 0.076 4.415 4.340 -0.001 0.000 0.271 506 R C -2.085 174.099 176.300 -0.194 0.000 1.043 506 R CA -0.980 55.047 56.100 -0.122 0.000 1.083 506 R CB 0.011 30.276 30.300 -0.057 0.000 0.974 506 R HN -0.004 nan 8.270 nan 0.000 0.436 507 P HA 0.017 nan 4.420 nan 0.000 0.272 507 P C -0.536 176.609 177.300 -0.259 0.000 1.240 507 P CA -0.383 62.507 63.100 -0.350 0.000 0.791 507 P CB 0.537 31.944 31.700 -0.489 0.000 0.978 508 T N -2.029 112.435 114.554 -0.151 0.000 2.828 508 T HA 0.183 4.532 4.350 -0.001 0.000 0.290 508 T C 1.016 175.646 174.700 -0.117 0.000 1.019 508 T CA -0.117 61.926 62.100 -0.094 0.000 1.031 508 T CB -0.130 68.756 68.868 0.030 0.000 1.001 508 T HN 0.102 nan 8.240 nan 0.000 0.531 509 F N 0.016 119.934 119.950 -0.053 0.000 2.293 509 F HA 0.105 4.632 4.527 -0.001 0.000 0.300 509 F C 2.605 178.371 175.800 -0.057 0.000 1.086 509 F CA 1.151 59.074 58.000 -0.129 0.000 1.375 509 F CB -0.512 38.392 39.000 -0.159 0.000 1.045 509 F HN 0.840 nan 8.300 nan 0.000 0.516 510 E N -0.470 119.833 120.200 0.172 0.000 2.051 510 E HA -0.305 4.045 4.350 -0.001 0.000 0.192 510 E C 2.238 178.906 176.600 0.114 0.000 0.991 510 E CA 1.464 57.938 56.400 0.124 0.000 0.799 510 E CB -0.461 29.305 29.700 0.110 0.000 0.748 510 E HN 0.518 nan 8.360 nan 0.000 0.449 511 Y N 1.136 121.446 120.300 0.017 0.000 2.114 511 Y HA -0.223 4.327 4.550 -0.001 0.000 0.284 511 Y C 2.066 177.989 175.900 0.039 0.000 1.143 511 Y CA 1.850 59.959 58.100 0.014 0.000 1.135 511 Y CB -0.210 38.226 38.460 -0.040 0.000 0.980 511 Y HN 0.027 nan 8.280 nan 0.000 0.499 512 L N 0.230 121.555 121.223 0.169 0.000 2.012 512 L HA -0.292 4.048 4.340 -0.001 0.000 0.210 512 L C 2.731 179.661 176.870 0.100 0.000 1.073 512 L CA 1.908 56.811 54.840 0.104 0.000 0.748 512 L CB -0.827 41.206 42.059 -0.043 0.000 0.891 512 L HN 0.359 nan 8.230 nan 0.000 0.431 513 Q N 0.089 119.932 119.800 0.072 0.000 2.045 513 Q HA -0.291 4.049 4.340 -0.001 0.000 0.206 513 Q C 2.271 178.306 176.000 0.059 0.000 0.991 513 Q CA 2.305 58.154 55.803 0.078 0.000 0.851 513 Q CB -0.149 28.633 28.738 0.072 0.000 0.911 513 Q HN 0.539 nan 8.270 nan 0.000 0.418 514 A N -0.055 122.769 122.820 0.007 0.000 1.933 514 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 514 A C 1.836 179.396 177.584 -0.041 0.000 1.175 514 A CA 1.255 53.273 52.037 -0.032 0.000 0.628 514 A CB -0.892 18.059 19.000 -0.081 0.000 0.814 514 A HN 0.621 nan 8.150 nan 0.000 0.444 515 F N 0.352 120.152 119.950 -0.251 0.000 2.186 515 F HA -0.067 4.460 4.527 0.001 0.000 0.299 515 F C 1.795 177.579 175.800 -0.027 0.000 1.090 515 F CA 1.602 59.484 58.000 -0.196 0.000 1.307 515 F CB -0.107 38.722 39.000 -0.285 0.000 1.019 515 F HN 0.131 nan 8.300 nan 0.000 0.489 516 L N -0.158 121.168 121.223 0.171 0.000 2.131 516 L HA -0.106 4.234 4.340 -0.001 0.000 0.206 516 L C 2.297 179.194 176.870 0.046 0.000 1.087 516 L CA 1.113 56.004 54.840 0.084 0.000 0.767 516 L CB -0.708 41.444 42.059 0.155 0.000 0.917 516 L HN 0.100 nan 8.230 nan 0.000 0.441 517 E N 0.271 120.501 120.200 0.050 0.000 2.077 517 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 517 E C 1.063 177.683 176.600 0.034 0.000 0.989 517 E CA 1.376 57.807 56.400 0.052 0.000 0.800 517 E CB -0.025 29.700 29.700 0.042 0.000 0.746 517 E HN 0.434 nan 8.360 nan 0.000 0.452 518 D N -0.698 119.681 120.400 -0.034 0.000 2.340 518 D HA -0.044 4.596 4.640 -0.001 0.000 0.220 518 D C 1.087 177.295 176.300 -0.154 0.000 1.039 518 D CA 0.047 54.000 54.000 -0.078 0.000 0.866 518 D CB -0.093 40.639 40.800 -0.114 0.000 0.913 518 D HN 0.150 nan 8.370 nan 0.000 0.523 519 Y N 0.582 120.669 120.300 -0.355 0.000 2.069 519 Y HA -0.306 4.247 4.550 0.005 0.000 0.278 519 Y C 1.444 176.998 175.900 -0.577 0.000 1.175 519 Y CA 1.701 59.420 58.100 -0.635 0.000 1.134 519 Y CB -0.445 37.542 38.460 -0.789 0.000 0.965 519 Y HN -0.046 nan 8.280 nan 0.000 0.498 520 F N -1.361 118.511 119.950 -0.130 0.000 2.748 520 F HA -0.035 4.490 4.527 -0.002 0.000 0.299 520 F C 2.123 177.844 175.800 -0.133 0.000 1.154 520 F CA 1.248 59.156 58.000 -0.154 0.000 1.446 520 F CB -0.366 38.606 39.000 -0.047 0.000 1.112 520 F HN -0.040 nan 8.300 nan 0.000 0.584 521 T N -2.206 112.327 114.554 -0.035 0.000 3.004 521 T HA -0.025 4.325 4.350 -0.001 0.000 0.243 521 T C 2.041 176.668 174.700 -0.122 0.000 1.020 521 T CA 1.111 63.181 62.100 -0.050 0.000 1.145 521 T CB -0.094 68.761 68.868 -0.022 0.000 0.876 521 T HN 0.040 nan 8.240 nan 0.000 0.449 522 S N 0.888 116.473 115.700 -0.192 0.000 2.458 522 S HA 0.061 4.530 4.470 -0.001 0.000 0.223 522 S C 1.901 176.351 174.600 -0.249 0.000 1.019 522 S CA 0.671 58.757 58.200 -0.190 0.000 0.937 522 S CB 0.023 63.114 63.200 -0.181 0.000 0.788 522 S HN 0.472 nan 8.310 nan 0.000 0.511 523 T N 0.579 114.877 114.554 -0.426 0.000 3.138 523 T HA 0.193 4.543 4.350 -0.001 0.000 0.245 523 T C 0.340 174.724 174.700 -0.528 0.000 0.982 523 T CA 0.112 61.908 62.100 -0.508 0.000 1.134 523 T CB 0.210 68.575 68.868 -0.838 0.000 1.032 523 T HN 0.049 nan 8.240 nan 0.000 0.442 524 E N 1.903 121.654 120.200 -0.748 0.000 3.659 524 E HA 0.207 4.557 4.350 -0.001 0.000 0.217 524 E C -2.046 174.469 176.600 -0.141 0.000 1.141 524 E CA -1.542 54.590 56.400 -0.446 0.000 1.340 524 E CB 1.059 30.428 29.700 -0.551 0.000 1.295 524 E HN 0.350 nan 8.360 nan 0.000 0.434 525 P HA -0.107 nan 4.420 nan 0.000 0.228 525 P C 0.620 177.957 177.300 0.061 0.000 1.151 525 P CA 0.889 63.993 63.100 0.006 0.000 0.770 525 P CB 0.547 32.231 31.700 -0.027 0.000 0.786 526 Q N -1.053 118.780 119.800 0.055 0.000 2.186 526 Q HA 0.097 4.437 4.340 -0.001 0.000 0.241 526 Q C -0.090 175.959 176.000 0.082 0.000 0.849 526 Q CA -0.864 54.971 55.803 0.054 0.000 1.053 526 Q CB -0.420 28.328 28.738 0.016 0.000 1.146 526 Q HN 0.334 nan 8.270 nan 0.000 0.475 527 Y N 1.884 122.227 120.300 0.072 0.000 2.717 527 Y HA 0.052 4.600 4.550 -0.003 0.000 0.330 527 Y C -0.314 175.637 175.900 0.085 0.000 1.217 527 Y CA 0.456 58.632 58.100 0.126 0.000 1.506 527 Y CB 0.428 39.073 38.460 0.307 0.000 1.268 527 Y HN -0.014 nan 8.280 nan 0.000 0.561 528 Q N 7.667 126.967 119.800 -0.832 0.000 2.323 528 Q HA 0.489 4.829 4.340 -0.001 0.000 0.271 528 Q C -2.627 172.836 176.000 -0.894 0.000 1.048 528 Q CA -2.321 53.071 55.803 -0.685 0.000 0.792 528 Q CB 1.892 30.460 28.738 -0.283 0.000 1.280 528 Q HN 0.502 nan 8.270 nan 0.000 0.441 529 P HA 0.202 nan 4.420 nan 0.000 0.266 529 P C -0.583 176.651 177.300 -0.109 0.000 1.193 529 P CA 0.117 63.088 63.100 -0.216 0.000 0.770 529 P CB 0.694 32.362 31.700 -0.053 0.000 0.836 530 G N 0.466 109.269 108.800 0.004 0.000 3.140 530 G HA2 0.209 4.169 3.960 -0.001 0.000 0.271 530 G HA3 0.209 4.169 3.960 -0.001 0.000 0.271 530 G C 0.351 175.266 174.900 0.025 0.000 1.370 530 G CA -0.434 44.672 45.100 0.010 0.000 1.014 530 G HN 0.406 nan 8.290 nan 0.000 0.541 531 E N -0.568 119.643 120.200 0.018 0.000 2.077 531 E HA -0.095 4.255 4.350 -0.001 0.000 0.193 531 E C 1.554 178.164 176.600 0.017 0.000 0.989 531 E CA 1.171 57.578 56.400 0.013 0.000 0.800 531 E CB 0.141 29.843 29.700 0.003 0.000 0.746 531 E HN 0.415 nan 8.360 nan 0.000 0.452 532 N N -1.054 117.663 118.700 0.028 0.000 2.445 532 N HA 0.139 4.878 4.740 -0.001 0.000 0.204 532 N C 0.464 176.009 175.510 0.058 0.000 1.098 532 N CA 0.146 53.212 53.050 0.027 0.000 0.859 532 N CB 1.262 39.756 38.487 0.012 0.000 1.249 532 N HN -0.009 nan 8.380 nan 0.000 0.462 533 L N 0.000 121.278 121.223 0.092 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 533 L CA 0.000 54.931 54.840 0.151 0.000 0.813 533 L CB 0.000 42.147 42.059 0.147 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502