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 2hwo_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGX XGEVWMGTWN GTTRVAIKTL KXXXXXXXXX DATA SEQUENCE XXXXQVMKKL RHEKLVQLYA VVSEEPIYIV TEYMSKGCLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFXX 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 0.000 176.310 176.300 0.017 0.000 2.045 258 D CA 0.000 54.040 54.000 0.067 0.000 0.868 258 D CB 0.000 40.905 40.800 0.176 0.000 0.688 259 A N -0.970 121.786 122.820 -0.108 0.000 2.275 259 A HA 0.215 4.534 4.320 -0.000 0.000 0.212 259 A C 0.844 178.344 177.584 -0.141 0.000 1.201 259 A CA -0.282 51.665 52.037 -0.150 0.000 0.843 259 A CB -0.974 17.887 19.000 -0.232 0.000 0.873 259 A HN 0.508 nan 8.150 nan 0.000 0.492 260 W N 0.290 121.609 121.300 0.033 0.000 2.825 260 W HA 0.130 4.789 4.660 -0.001 0.000 0.243 260 W C 0.888 177.418 176.519 0.018 0.000 1.293 260 W CA 0.021 57.382 57.345 0.026 0.000 1.403 260 W CB 0.277 29.743 29.460 0.010 0.000 1.134 260 W HN 0.288 nan 8.180 nan 0.000 0.666 261 E N 1.544 121.872 120.200 0.213 0.000 2.354 261 E HA 0.301 4.650 4.350 -0.000 0.000 0.269 261 E C -0.221 176.457 176.600 0.130 0.000 1.036 261 E CA -0.140 56.345 56.400 0.142 0.000 0.876 261 E CB 0.356 30.115 29.700 0.099 0.000 1.009 261 E HN 0.167 nan 8.360 nan 0.000 0.416 262 I N 0.470 121.103 120.570 0.106 0.000 2.934 262 I HA 0.651 4.821 4.170 -0.000 0.000 0.306 262 I C -2.433 173.732 176.117 0.079 0.000 1.110 262 I CA -2.923 58.458 61.300 0.135 0.000 1.019 262 I CB 1.982 40.101 38.000 0.198 0.000 1.227 262 I HN 0.305 nan 8.210 nan 0.000 0.434 263 P HA 0.333 nan 4.420 nan 0.000 0.271 263 P C -0.062 177.236 177.300 -0.004 0.000 1.216 263 P CA -0.427 62.694 63.100 0.035 0.000 0.776 263 P CB 0.748 32.471 31.700 0.039 0.000 0.881 264 R N 1.558 122.022 120.500 -0.060 0.000 2.152 264 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 264 R C 1.232 177.457 176.300 -0.124 0.000 1.117 264 R CA 1.411 57.422 56.100 -0.149 0.000 0.981 264 R CB -0.193 30.007 30.300 -0.167 0.000 0.870 264 R HN 0.574 nan 8.270 nan 0.000 0.451 265 E N 0.111 120.275 120.200 -0.060 0.000 2.285 265 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 265 E C 1.810 178.405 176.600 -0.009 0.000 0.997 265 E CA 1.220 57.595 56.400 -0.041 0.000 0.845 265 E CB -0.084 29.601 29.700 -0.026 0.000 0.782 265 E HN 0.267 nan 8.360 nan 0.000 0.491 266 S N 0.587 116.308 115.700 0.035 0.000 2.442 266 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 266 S C 0.902 175.600 174.600 0.162 0.000 1.007 266 S CA 0.441 58.710 58.200 0.116 0.000 0.965 266 S CB -0.351 62.990 63.200 0.235 0.000 0.773 266 S HN 0.115 nan 8.310 nan 0.000 0.504 267 L N 1.802 123.063 121.223 0.064 0.000 2.350 267 L HA 0.647 4.987 4.340 -0.000 0.000 0.275 267 L C 0.647 177.503 176.870 -0.023 0.000 1.099 267 L CA -0.399 54.454 54.840 0.021 0.000 0.808 267 L CB 0.977 42.960 42.059 -0.126 0.000 1.149 267 L HN 0.341 nan 8.230 nan 0.000 0.442 268 R N 3.768 124.272 120.500 0.007 0.000 2.521 268 R HA 0.535 4.875 4.340 -0.000 0.000 0.295 268 R C -1.417 174.881 176.300 -0.004 0.000 1.183 268 R CA -0.721 55.370 56.100 -0.016 0.000 0.957 268 R CB 0.549 30.854 30.300 0.007 0.000 1.171 268 R HN 0.443 nan 8.270 nan 0.000 0.494 269 L N 2.312 123.489 121.223 -0.077 0.000 2.369 269 L HA 0.283 4.623 4.340 -0.000 0.000 0.279 269 L C 1.083 178.026 176.870 0.122 0.000 1.108 269 L CA 0.463 55.267 54.840 -0.061 0.000 0.852 269 L CB 1.177 42.868 42.059 -0.613 0.000 1.169 269 L HN 0.857 nan 8.230 nan 0.000 0.452 270 E N 1.775 122.143 120.200 0.279 0.000 2.290 270 E HA 0.203 4.553 4.350 -0.000 0.000 0.199 270 E C -0.493 176.299 176.600 0.320 0.000 0.912 270 E CA 0.248 56.794 56.400 0.243 0.000 0.924 270 E CB 0.780 30.550 29.700 0.117 0.000 0.901 270 E HN 0.325 nan 8.360 nan 0.000 0.487 271 V N 1.652 121.766 119.914 0.334 0.000 2.733 271 V HA 0.209 4.329 4.120 -0.000 0.000 0.306 271 V C -0.687 175.279 176.094 -0.214 0.000 1.084 271 V CA -1.068 61.279 62.300 0.079 0.000 0.905 271 V CB 2.089 33.932 31.823 0.034 0.000 1.010 271 V HN -0.014 nan 8.190 nan 0.000 0.424 272 K N 2.894 122.875 120.400 -0.698 0.000 2.249 272 K HA 0.538 4.858 4.320 -0.000 0.000 0.280 272 K C 0.087 176.400 176.600 -0.478 0.000 1.033 272 K CA -0.300 55.332 56.287 -1.092 0.000 0.946 272 K CB 0.822 32.603 32.500 -1.197 0.000 1.005 272 K HN 0.651 nan 8.250 nan 0.000 0.469 273 L N 2.566 123.562 121.223 -0.380 0.000 2.858 273 L HA 0.359 4.699 4.340 -0.000 0.000 0.251 273 L C 0.509 177.296 176.870 -0.138 0.000 1.149 273 L CA -0.235 54.505 54.840 -0.167 0.000 0.955 273 L CB 1.093 43.121 42.059 -0.052 0.000 1.289 273 L HN 0.913 nan 8.230 nan 0.000 0.542 274 G N -0.561 108.127 108.800 -0.185 0.000 2.350 274 G HA2 0.439 4.399 3.960 -0.000 0.000 0.305 274 G HA3 0.439 4.399 3.960 -0.000 0.000 0.305 274 G C -1.721 173.116 174.900 -0.105 0.000 1.479 274 G CA 0.011 45.041 45.100 -0.117 0.000 0.949 274 G HN 0.007 nan 8.290 nan 0.000 0.651 275 Q N -0.997 118.764 119.800 -0.065 0.000 2.371 275 Q HA 0.935 5.274 4.340 -0.000 0.000 0.244 275 Q C 0.063 176.049 176.000 -0.023 0.000 0.882 275 Q CA 0.498 56.279 55.803 -0.037 0.000 0.866 275 Q CB 1.219 29.937 28.738 -0.033 0.000 1.399 275 Q HN 2.796 nan 8.270 nan 0.000 0.432 280 E N 0.089 120.321 120.200 0.053 0.000 2.288 280 E HA 0.601 4.951 4.350 -0.000 0.000 0.268 280 E C -1.028 175.670 176.600 0.163 0.000 0.885 280 E CA -1.037 55.437 56.400 0.123 0.000 0.767 280 E CB 3.279 33.169 29.700 0.316 0.000 1.220 280 E HN 0.247 nan 8.360 nan 0.000 0.427 281 V N 2.305 122.259 119.914 0.065 0.000 2.357 281 V HA 0.336 4.456 4.120 -0.000 0.000 0.284 281 V C -1.197 174.907 176.094 0.016 0.000 1.018 281 V CA -0.699 61.649 62.300 0.079 0.000 0.841 281 V CB 0.282 32.111 31.823 0.009 0.000 0.991 281 V HN 0.579 nan 8.190 nan 0.000 0.437 282 W N 3.972 125.294 121.300 0.038 0.000 2.736 282 W HA 0.672 5.332 4.660 -0.000 0.000 0.335 282 W C 0.104 176.661 176.519 0.063 0.000 1.059 282 W CA -0.736 56.639 57.345 0.050 0.000 1.226 282 W CB 1.886 31.377 29.460 0.051 0.000 1.416 282 W HN 0.373 nan 8.180 nan 0.000 0.505 283 M N 2.810 122.558 119.600 0.248 0.000 2.249 283 M HA 0.678 5.158 4.480 -0.000 0.000 0.351 283 M C 0.254 176.618 176.300 0.106 0.000 1.180 283 M CA 0.605 55.948 55.300 0.072 0.000 1.127 283 M CB 0.630 33.166 32.600 -0.106 0.000 1.546 283 M HN 0.671 nan 8.290 nan 0.000 0.461 284 G N 2.148 110.953 108.800 0.007 0.000 2.664 284 G HA2 0.525 4.485 3.960 -0.000 0.000 0.303 284 G HA3 0.525 4.485 3.960 -0.000 0.000 0.303 284 G C -1.680 173.239 174.900 0.031 0.000 1.243 284 G CA -0.429 44.700 45.100 0.049 0.000 0.826 284 G HN 0.589 nan 8.290 nan 0.000 0.498 285 T N -0.211 114.390 114.554 0.078 0.000 2.893 285 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 285 T C -1.961 172.872 174.700 0.222 0.000 1.028 285 T CA -0.143 62.026 62.100 0.117 0.000 0.995 285 T CB 2.223 71.129 68.868 0.065 0.000 1.051 285 T HN 0.589 nan 8.240 nan 0.000 0.470 286 W N 2.912 124.224 121.300 0.019 0.000 2.839 286 W HA 0.477 5.136 4.660 -0.001 0.000 0.334 286 W C -0.198 176.321 176.519 0.001 0.000 1.064 286 W CA -1.098 56.259 57.345 0.019 0.000 1.236 286 W CB 0.336 29.833 29.460 0.062 0.000 1.405 286 W HN 0.730 nan 8.180 nan 0.000 0.478 287 N N 3.238 121.820 118.700 -0.197 0.000 2.713 287 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 287 N C 1.107 176.513 175.510 -0.173 0.000 1.117 287 N CA 2.503 55.358 53.050 -0.326 0.000 0.770 287 N CB -1.414 36.668 38.487 -0.674 0.000 1.137 287 N HN 1.466 nan 8.380 nan 0.000 0.566 288 G N -2.226 106.530 108.800 -0.073 0.000 2.220 288 G HA2 -0.422 3.537 3.960 -0.000 0.000 0.269 288 G HA3 -0.422 3.537 3.960 -0.000 0.000 0.269 288 G C 0.956 175.826 174.900 -0.051 0.000 0.977 288 G CA 2.190 47.261 45.100 -0.049 0.000 0.634 288 G HN 0.916 nan 8.290 nan 0.000 0.539 289 T N -3.582 110.924 114.554 -0.080 0.000 3.058 289 T HA 0.325 4.675 4.350 -0.000 0.000 0.247 289 T C 0.955 175.643 174.700 -0.020 0.000 0.987 289 T CA 1.229 63.290 62.100 -0.064 0.000 1.062 289 T CB 0.302 69.105 68.868 -0.108 0.000 1.048 289 T HN 0.550 nan 8.240 nan 0.000 0.468 290 T N 3.167 117.720 114.554 -0.003 0.000 2.727 290 T HA 0.504 4.854 4.350 -0.000 0.000 0.298 290 T C -0.118 174.694 174.700 0.188 0.000 0.942 290 T CA -0.653 61.510 62.100 0.106 0.000 0.997 290 T CB 1.569 70.534 68.868 0.161 0.000 0.917 290 T HN 0.345 nan 8.240 nan 0.000 0.487 291 R N 2.775 123.360 120.500 0.141 0.000 2.623 291 R HA 0.379 4.719 4.340 -0.000 0.000 0.271 291 R C -0.235 176.187 176.300 0.204 0.000 1.043 291 R CA -0.026 56.127 56.100 0.089 0.000 1.083 291 R CB 0.081 30.395 30.300 0.022 0.000 0.974 291 R HN 0.604 nan 8.270 nan 0.000 0.436 292 V N -0.211 119.772 119.914 0.115 0.000 3.232 292 V HA 0.851 4.971 4.120 -0.000 0.000 0.303 292 V C -1.237 174.947 176.094 0.150 0.000 1.311 292 V CA -0.876 61.554 62.300 0.216 0.000 1.061 292 V CB 1.654 33.634 31.823 0.262 0.000 1.085 292 V HN 0.911 nan 8.190 nan 0.000 0.447 293 A N 1.564 124.499 122.820 0.190 0.000 2.330 293 A HA 0.961 5.281 4.320 -0.000 0.000 0.327 293 A C -0.776 176.879 177.584 0.119 0.000 1.155 293 A CA -0.699 51.461 52.037 0.206 0.000 0.803 293 A CB 0.892 20.017 19.000 0.207 0.000 1.208 293 A HN 0.990 nan 8.150 nan 0.000 0.477 294 I N 1.683 122.352 120.570 0.166 0.000 2.439 294 I HA 0.529 4.699 4.170 -0.000 0.000 0.285 294 I C 0.461 176.675 176.117 0.161 0.000 1.021 294 I CA -0.463 60.926 61.300 0.149 0.000 1.091 294 I CB 1.792 39.903 38.000 0.185 0.000 1.242 294 I HN 0.702 nan 8.210 nan 0.000 0.439 295 K N 3.270 123.715 120.400 0.075 0.000 2.138 295 K HA 0.816 5.136 4.320 -0.000 0.000 0.263 295 K C 0.055 176.619 176.600 -0.060 0.000 0.965 295 K CA -0.446 55.865 56.287 0.039 0.000 0.868 295 K CB 1.351 33.854 32.500 0.004 0.000 1.083 295 K HN 0.751 nan 8.250 nan 0.000 0.443 296 T N -3.509 110.981 114.554 -0.106 0.000 2.780 296 T HA 0.824 5.174 4.350 -0.000 0.000 0.263 296 T C 1.197 175.791 174.700 -0.177 0.000 0.993 296 T CA 0.680 62.605 62.100 -0.292 0.000 1.010 296 T CB 0.190 68.816 68.868 -0.404 0.000 1.642 296 T HN 1.464 nan 8.240 nan 0.000 0.587 297 L N -1.988 119.127 121.223 -0.181 0.000 3.057 297 L HA 0.906 5.246 4.340 -0.000 0.000 0.167 297 L C 1.134 177.961 176.870 -0.073 0.000 1.379 297 L CA 1.110 55.888 54.840 -0.102 0.000 0.945 297 L CB -1.981 40.025 42.059 -0.089 0.000 1.828 297 L HN 1.944 nan 8.230 nan 0.000 0.540 313 V N 0.419 120.233 119.914 -0.166 0.000 2.446 313 V HA 0.409 4.529 4.120 -0.000 0.000 0.244 313 V C 2.926 178.849 176.094 -0.286 0.000 1.039 313 V CA 3.938 66.110 62.300 -0.214 0.000 1.045 313 V CB -1.132 30.513 31.823 -0.297 0.000 0.681 313 V HN 1.315 nan 8.190 nan 0.000 0.459 314 M N 0.522 119.939 119.600 -0.305 0.000 2.623 314 M HA 0.061 4.541 4.480 -0.000 0.000 0.258 314 M C 2.303 178.419 176.300 -0.305 0.000 1.067 314 M CA 2.668 57.795 55.300 -0.289 0.000 1.068 314 M CB -2.518 29.933 32.600 -0.248 0.000 1.409 314 M HN 0.837 nan 8.290 nan 0.000 0.504 315 K N 0.653 120.872 120.400 -0.302 0.000 2.155 315 K HA -0.068 4.251 4.320 -0.000 0.000 0.203 315 K C 2.102 178.771 176.600 0.116 0.000 1.052 315 K CA 1.887 58.058 56.287 -0.192 0.000 0.948 315 K CB -0.474 31.971 32.500 -0.091 0.000 0.728 315 K HN 0.848 nan 8.250 nan 0.000 0.448 316 K N -0.686 119.720 120.400 0.011 0.000 2.190 316 K HA 0.301 4.621 4.320 -0.000 0.000 0.202 316 K C 0.487 177.106 176.600 0.031 0.000 1.045 316 K CA -0.191 56.125 56.287 0.048 0.000 0.976 316 K CB 0.090 32.604 32.500 0.022 0.000 0.849 316 K HN 0.204 nan 8.250 nan 0.000 0.468 317 L N 2.500 123.671 121.223 -0.087 0.000 2.455 317 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 317 L C 0.078 176.986 176.870 0.062 0.000 1.174 317 L CA 0.019 54.872 54.840 0.021 0.000 0.869 317 L CB 0.259 42.223 42.059 -0.159 0.000 1.130 317 L HN 0.176 nan 8.230 nan 0.000 0.474 318 R N 3.618 124.162 120.500 0.074 0.000 2.512 318 R HA 0.428 4.768 4.340 -0.000 0.000 0.291 318 R C -1.491 174.647 176.300 -0.271 0.000 1.097 318 R CA -0.554 55.524 56.100 -0.036 0.000 0.940 318 R CB 1.043 31.373 30.300 0.050 0.000 1.198 318 R HN 0.728 nan 8.270 nan 0.000 0.429 319 H N 2.268 121.124 119.070 -0.356 0.000 3.121 319 H HA 0.126 4.682 4.556 -0.001 0.000 0.337 319 H C 0.084 175.294 175.328 -0.197 0.000 1.198 319 H CA 0.714 56.495 56.048 -0.445 0.000 1.274 319 H CB 2.049 31.321 29.762 -0.817 0.000 1.954 319 H HN 0.777 nan 8.280 nan 0.000 0.531 320 E N 3.172 123.060 120.200 -0.520 0.000 2.219 320 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 320 E C 0.800 177.371 176.600 -0.048 0.000 0.998 320 E CA 1.498 57.749 56.400 -0.249 0.000 0.818 320 E CB -0.093 29.430 29.700 -0.296 0.000 0.741 320 E HN 0.413 nan 8.360 nan 0.000 0.477 321 K N -1.146 119.356 120.400 0.170 0.000 2.399 321 K HA 0.318 4.637 4.320 -0.000 0.000 0.204 321 K C -0.710 175.969 176.600 0.132 0.000 1.023 321 K CA -0.327 56.063 56.287 0.172 0.000 1.127 321 K CB 0.531 33.151 32.500 0.201 0.000 0.856 321 K HN 0.224 nan 8.250 nan 0.000 0.514 322 L N 0.862 122.166 121.223 0.135 0.000 2.341 322 L HA 0.278 4.618 4.340 -0.000 0.000 0.278 322 L C -0.359 176.542 176.870 0.051 0.000 1.005 322 L CA -1.039 53.866 54.840 0.109 0.000 0.818 322 L CB 1.831 43.983 42.059 0.155 0.000 1.259 322 L HN -0.149 nan 8.230 nan 0.000 0.418 323 V N 3.849 123.778 119.914 0.026 0.000 2.529 323 V HA 0.194 4.314 4.120 -0.000 0.000 0.292 323 V C 0.062 176.123 176.094 -0.056 0.000 1.028 323 V CA -0.286 61.993 62.300 -0.035 0.000 1.074 323 V CB 1.084 32.868 31.823 -0.065 0.000 0.958 323 V HN 0.931 nan 8.190 nan 0.000 0.481 324 Q N 4.905 124.644 119.800 -0.101 0.000 2.286 324 Q HA 0.412 4.752 4.340 -0.000 0.000 0.257 324 Q C -0.689 175.162 176.000 -0.248 0.000 0.941 324 Q CA -0.329 55.415 55.803 -0.099 0.000 0.912 324 Q CB 1.348 30.104 28.738 0.030 0.000 1.192 324 Q HN 0.925 nan 8.270 nan 0.000 0.410 325 L N 5.218 126.319 121.223 -0.202 0.000 2.453 325 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 325 L C -0.420 176.434 176.870 -0.026 0.000 1.182 325 L CA 0.945 55.612 54.840 -0.289 0.000 0.858 325 L CB 0.171 41.907 42.059 -0.537 0.000 1.120 325 L HN 0.784 nan 8.230 nan 0.000 0.474 326 Y N 3.690 123.893 120.300 -0.162 0.000 2.506 326 Y HA 0.634 5.184 4.550 -0.000 0.000 0.287 326 Y C 0.826 176.668 175.900 -0.097 0.000 1.147 326 Y CA 0.007 58.052 58.100 -0.092 0.000 1.241 326 Y CB -0.300 37.992 38.460 -0.280 0.000 1.279 326 Y HN 0.654 nan 8.280 nan 0.000 0.527 327 A N -0.440 122.322 122.820 -0.097 0.000 2.601 327 A HA 0.664 4.984 4.320 -0.000 0.000 0.291 327 A C -1.476 176.054 177.584 -0.091 0.000 1.075 327 A CA -0.113 51.887 52.037 -0.062 0.000 0.671 327 A CB 0.856 19.630 19.000 -0.376 0.000 1.277 327 A HN 0.138 nan 8.150 nan 0.000 0.417 328 V N -2.056 117.865 119.914 0.011 0.000 3.102 328 V HA 0.930 5.050 4.120 -0.000 0.000 0.312 328 V C -0.977 175.139 176.094 0.036 0.000 1.135 328 V CA -0.828 61.474 62.300 0.003 0.000 1.022 328 V CB 1.773 33.596 31.823 -0.000 0.000 1.056 328 V HN 1.086 nan 8.190 nan 0.000 0.436 329 V N 2.525 122.473 119.914 0.057 0.000 2.305 329 V HA 0.326 4.446 4.120 -0.000 0.000 0.275 329 V C 1.035 177.174 176.094 0.075 0.000 1.020 329 V CA 0.384 62.726 62.300 0.069 0.000 0.811 329 V CB 0.299 32.172 31.823 0.083 0.000 1.031 329 V HN 1.055 nan 8.190 nan 0.000 0.439 330 S N 2.224 117.958 115.700 0.058 0.000 2.355 330 S HA -0.050 4.420 4.470 -0.000 0.000 0.222 330 S C 1.222 175.846 174.600 0.041 0.000 1.031 330 S CA 1.343 59.570 58.200 0.045 0.000 0.993 330 S CB -0.142 63.086 63.200 0.047 0.000 0.859 330 S HN 0.972 nan 8.310 nan 0.000 0.453 331 E N 1.675 121.901 120.200 0.044 0.000 2.398 331 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 331 E C 0.051 176.679 176.600 0.047 0.000 1.046 331 E CA 0.147 56.570 56.400 0.038 0.000 0.908 331 E CB -0.568 29.152 29.700 0.033 0.000 0.963 331 E HN 0.630 nan 8.360 nan 0.000 0.431 332 E N 2.120 122.341 120.200 0.034 0.000 2.392 332 E HA 0.428 4.777 4.350 -0.000 0.000 0.264 332 E C -2.086 174.544 176.600 0.051 0.000 1.024 332 E CA -1.003 55.418 56.400 0.034 0.000 0.903 332 E CB -0.534 29.176 29.700 0.017 0.000 0.963 332 E HN 0.569 nan 8.360 nan 0.000 0.432 333 P HA 0.280 nan 4.420 nan 0.000 0.282 333 P C -0.285 177.084 177.300 0.114 0.000 1.262 333 P CA -0.627 62.509 63.100 0.060 0.000 0.773 333 P CB 0.481 32.216 31.700 0.059 0.000 0.879 334 I N 2.801 123.381 120.570 0.017 0.000 2.638 334 I HA 0.197 4.367 4.170 -0.000 0.000 0.286 334 I C -0.016 176.082 176.117 -0.032 0.000 1.088 334 I CA -0.112 61.213 61.300 0.041 0.000 1.397 334 I CB -0.427 37.565 38.000 -0.013 0.000 1.414 334 I HN 0.401 nan 8.210 nan 0.000 0.566 335 Y N 4.202 124.477 120.300 -0.042 0.000 2.457 335 Y HA 0.573 5.123 4.550 -0.000 0.000 0.343 335 Y C -0.135 175.725 175.900 -0.068 0.000 0.994 335 Y CA -0.691 57.376 58.100 -0.054 0.000 1.031 335 Y CB 2.401 40.819 38.460 -0.068 0.000 1.246 335 Y HN 0.327 nan 8.280 nan 0.000 0.449 336 I N 3.829 124.428 120.570 0.049 0.000 2.433 336 I HA 0.504 4.674 4.170 -0.000 0.000 0.292 336 I C -1.082 175.010 176.117 -0.041 0.000 1.001 336 I CA -1.044 60.241 61.300 -0.026 0.000 1.119 336 I CB 1.619 39.584 38.000 -0.060 0.000 1.289 336 I HN 0.198 nan 8.210 nan 0.000 0.438 337 V N 4.804 124.651 119.914 -0.112 0.000 2.417 337 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 337 V C -0.011 175.963 176.094 -0.200 0.000 1.024 337 V CA -0.254 61.954 62.300 -0.153 0.000 0.861 337 V CB 1.636 33.276 31.823 -0.306 0.000 0.985 337 V HN 0.782 nan 8.190 nan 0.000 0.436 338 T N 3.117 117.543 114.554 -0.214 0.000 2.896 338 T HA 0.369 4.719 4.350 -0.000 0.000 0.297 338 T C -0.416 173.947 174.700 -0.562 0.000 1.108 338 T CA -0.608 61.262 62.100 -0.383 0.000 1.004 338 T CB 1.958 70.704 68.868 -0.204 0.000 1.159 338 T HN 0.966 nan 8.240 nan 0.000 0.499 339 E N 1.291 120.955 120.200 -0.894 0.000 2.418 339 E HA 0.021 4.371 4.350 -0.000 0.000 0.261 339 E C -1.199 175.347 176.600 -0.090 0.000 1.070 339 E CA -0.299 55.763 56.400 -0.565 0.000 0.931 339 E CB 0.417 29.899 29.700 -0.362 0.000 0.954 339 E HN 0.560 nan 8.360 nan 0.000 0.439 340 Y N 3.802 124.078 120.300 -0.039 0.000 2.353 340 Y HA 0.240 4.790 4.550 0.000 0.000 0.340 340 Y C -0.727 175.170 175.900 -0.006 0.000 0.972 340 Y CA -1.198 56.902 58.100 -0.000 0.000 1.157 340 Y CB 0.986 39.482 38.460 0.061 0.000 1.157 340 Y HN 0.452 nan 8.280 nan 0.000 0.495 341 M N 6.001 125.270 119.600 -0.552 0.000 2.069 341 M HA 0.149 4.629 4.480 -0.000 0.000 0.349 341 M C 0.991 176.806 176.300 -0.809 0.000 1.194 341 M CA -0.148 54.846 55.300 -0.511 0.000 1.081 341 M CB 0.693 33.114 32.600 -0.298 0.000 1.500 341 M HN 0.797 nan 8.290 nan 0.000 0.438 342 S N 0.882 116.184 115.700 -0.664 0.000 2.603 342 S HA 0.008 4.478 4.470 -0.000 0.000 0.229 342 S C 1.275 175.736 174.600 -0.232 0.000 0.972 342 S CA 0.852 58.742 58.200 -0.516 0.000 0.935 342 S CB -0.472 62.663 63.200 -0.107 0.000 0.769 342 S HN 0.727 nan 8.310 nan 0.000 0.536 343 K N 0.402 120.653 120.400 -0.249 0.000 2.477 343 K HA 0.623 4.943 4.320 -0.000 0.000 0.208 343 K C 1.045 177.583 176.600 -0.104 0.000 1.117 343 K CA 0.309 56.511 56.287 -0.141 0.000 1.039 343 K CB -0.516 31.839 32.500 -0.242 0.000 0.937 343 K HN 1.198 nan 8.250 nan 0.000 0.570 344 G N 0.013 108.723 108.800 -0.150 0.000 2.645 344 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 344 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 344 G C 0.670 175.524 174.900 -0.077 0.000 1.331 344 G CA -0.062 44.986 45.100 -0.088 0.000 0.890 344 G HN 1.713 nan 8.290 nan 0.000 0.572 345 C N -0.779 118.502 119.300 -0.031 0.000 2.652 345 C HA 0.611 5.071 4.460 -0.000 0.000 0.412 345 C C 2.171 177.179 174.990 0.030 0.000 1.294 345 C CA 0.057 59.061 59.018 -0.022 0.000 2.127 345 C CB 0.472 28.200 27.740 -0.020 0.000 2.691 345 C HN 1.474 nan 8.230 nan 0.000 0.615 346 L N 2.324 123.560 121.223 0.021 0.000 2.046 346 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 346 L C 2.151 179.107 176.870 0.143 0.000 1.077 346 L CA 1.765 56.661 54.840 0.094 0.000 0.747 346 L CB -1.240 40.850 42.059 0.051 0.000 0.896 346 L HN 0.897 nan 8.230 nan 0.000 0.432 347 L N 0.092 121.366 121.223 0.085 0.000 1.976 347 L HA -0.315 4.025 4.340 -0.000 0.000 0.223 347 L C 2.148 179.072 176.870 0.090 0.000 1.081 347 L CA 2.430 57.320 54.840 0.084 0.000 0.784 347 L CB -1.277 40.812 42.059 0.048 0.000 0.896 347 L HN 0.389 nan 8.230 nan 0.000 0.438 348 D N -1.313 119.138 120.400 0.085 0.000 2.144 348 D HA -0.219 4.421 4.640 -0.000 0.000 0.199 348 D C 2.039 178.415 176.300 0.127 0.000 0.984 348 D CA 1.347 55.397 54.000 0.083 0.000 0.834 348 D CB -0.389 40.450 40.800 0.066 0.000 0.955 348 D HN 0.410 nan 8.370 nan 0.000 0.465 349 F N 1.443 121.394 119.950 0.001 0.000 2.069 349 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 349 F C 2.115 177.924 175.800 0.016 0.000 1.113 349 F CA 1.206 59.210 58.000 0.007 0.000 1.214 349 F CB -0.426 38.575 39.000 0.001 0.000 0.978 349 F HN -0.118 nan 8.300 nan 0.000 0.474 350 L N 0.377 121.631 121.223 0.051 0.000 2.141 350 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 350 L C 2.351 179.174 176.870 -0.079 0.000 1.094 350 L CA 1.677 56.482 54.840 -0.058 0.000 0.763 350 L CB -0.675 41.412 42.059 0.046 0.000 0.908 350 L HN 0.182 nan 8.230 nan 0.000 0.437 351 K N -0.072 120.309 120.400 -0.031 0.000 2.305 351 K HA 0.129 4.449 4.320 -0.000 0.000 0.199 351 K C 1.324 177.892 176.600 -0.053 0.000 1.047 351 K CA 0.596 56.864 56.287 -0.031 0.000 0.976 351 K CB -0.248 32.254 32.500 0.002 0.000 0.765 351 K HN 0.212 nan 8.250 nan 0.000 0.474 352 G N 1.456 110.216 108.800 -0.067 0.000 2.468 352 G HA2 0.114 4.074 3.960 -0.000 0.000 0.264 352 G HA3 0.114 4.074 3.960 -0.000 0.000 0.264 352 G C 1.191 176.031 174.900 -0.098 0.000 1.460 352 G CA 0.441 45.502 45.100 -0.066 0.000 1.060 352 G HN 0.232 nan 8.290 nan 0.000 0.543 353 E N -1.978 118.184 120.200 -0.064 0.000 2.077 353 E HA -0.060 4.289 4.350 -0.000 0.000 0.193 353 E C 2.745 179.338 176.600 -0.012 0.000 0.989 353 E CA 3.175 59.564 56.400 -0.019 0.000 0.800 353 E CB -0.948 28.775 29.700 0.037 0.000 0.746 353 E HN 0.954 nan 8.360 nan 0.000 0.452 354 M N 0.722 120.245 119.600 -0.129 0.000 2.394 354 M HA 0.385 4.865 4.480 -0.000 0.000 0.264 354 M C 2.897 179.076 176.300 -0.202 0.000 1.073 354 M CA 1.851 57.078 55.300 -0.123 0.000 1.111 354 M CB -1.606 nan 32.600 nan 0.000 1.401 354 M HN 0.617 nan 8.290 nan 0.000 0.448 355 G N 1.875 110.497 108.800 -0.296 0.000 2.740 355 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.224 355 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.224 355 G C 1.696 176.476 174.900 -0.200 0.000 1.156 355 G CA 1.820 46.791 45.100 -0.216 0.000 0.766 355 G HN 0.898 nan 8.290 nan 0.000 0.623 356 K N -0.433 119.785 120.400 -0.303 0.000 2.288 356 K HA 0.010 4.329 4.320 -0.000 0.000 0.201 356 K C 1.973 178.266 176.600 -0.511 0.000 1.048 356 K CA 1.122 57.152 56.287 -0.429 0.000 0.956 356 K CB -0.289 31.893 32.500 -0.531 0.000 0.746 356 K HN 0.496 nan 8.250 nan 0.000 0.461 357 Y N 1.543 121.807 120.300 -0.061 0.000 2.476 357 Y HA 0.218 4.767 4.550 -0.001 0.000 0.283 357 Y C 0.839 176.723 175.900 -0.027 0.000 1.109 357 Y CA -0.586 57.491 58.100 -0.038 0.000 1.246 357 Y CB 0.049 38.488 38.460 -0.035 0.000 1.068 357 Y HN -0.175 nan 8.280 nan 0.000 0.552 358 L N 2.432 123.695 121.223 0.067 0.000 2.578 358 L HA -0.035 4.305 4.340 -0.000 0.000 0.279 358 L C 0.308 177.205 176.870 0.045 0.000 1.227 358 L CA 0.355 55.225 54.840 0.051 0.000 0.900 358 L CB 0.104 42.173 42.059 0.017 0.000 1.144 358 L HN 0.138 nan 8.230 nan 0.000 0.496 359 R N 1.933 122.467 120.500 0.057 0.000 2.902 359 R HA 0.338 4.678 4.340 -0.000 0.000 0.258 359 R C 0.895 177.218 176.300 0.039 0.000 1.071 359 R CA -0.976 55.162 56.100 0.063 0.000 1.024 359 R CB 0.959 31.311 30.300 0.088 0.000 1.184 359 R HN 0.540 nan 8.270 nan 0.000 0.492 360 L N 2.078 123.330 121.223 0.048 0.000 1.997 360 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 360 L C -0.747 176.119 176.870 -0.006 0.000 1.074 360 L CA 2.430 57.281 54.840 0.018 0.000 0.763 360 L CB -1.211 40.865 42.059 0.029 0.000 0.890 360 L HN 0.364 nan 8.230 nan 0.000 0.434 361 P HA -0.208 nan 4.420 nan 0.000 0.216 361 P C 1.388 178.670 177.300 -0.030 0.000 1.154 361 P CA 1.492 64.421 63.100 -0.285 0.000 0.865 361 P CB 0.001 31.417 31.700 -0.474 0.000 0.789 362 Q N -0.940 118.855 119.800 -0.009 0.000 2.119 362 Q HA -0.032 4.307 4.340 -0.000 0.000 0.201 362 Q C 2.249 178.285 176.000 0.060 0.000 0.972 362 Q CA 1.158 56.985 55.803 0.041 0.000 0.847 362 Q CB -1.021 27.756 28.738 0.066 0.000 0.903 362 Q HN 0.261 nan 8.270 nan 0.000 0.433 363 L N -0.851 120.401 121.223 0.049 0.000 2.179 363 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 363 L C 1.935 178.814 176.870 0.015 0.000 1.096 363 L CA 0.397 55.259 54.840 0.038 0.000 0.779 363 L CB -0.172 41.899 42.059 0.019 0.000 0.922 363 L HN 0.084 nan 8.230 nan 0.000 0.443 364 V N -0.176 119.749 119.914 0.018 0.000 2.548 364 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 364 V C 2.021 178.141 176.094 0.043 0.000 1.055 364 V CA 1.976 64.262 62.300 -0.024 0.000 1.065 364 V CB -0.222 31.541 31.823 -0.100 0.000 0.681 364 V HN 0.464 nan 8.190 nan 0.000 0.462 365 D N -0.205 120.242 120.400 0.079 0.000 2.117 365 D HA -0.185 4.455 4.640 -0.000 0.000 0.198 365 D C 2.171 178.513 176.300 0.070 0.000 0.982 365 D CA 1.400 55.447 54.000 0.079 0.000 0.828 365 D CB -0.068 40.776 40.800 0.073 0.000 0.967 365 D HN 0.382 nan 8.370 nan 0.000 0.464 366 M N 0.127 119.766 119.600 0.064 0.000 2.175 366 M HA -0.045 4.435 4.480 -0.000 0.000 0.264 366 M C 2.346 178.695 176.300 0.083 0.000 1.063 366 M CA 1.329 56.666 55.300 0.062 0.000 1.119 366 M CB -0.192 32.446 32.600 0.062 0.000 1.377 366 M HN 0.082 nan 8.290 nan 0.000 0.415 367 A N 0.815 123.683 122.820 0.079 0.000 1.877 367 A HA -0.073 4.246 4.320 -0.000 0.000 0.216 367 A C 2.459 180.212 177.584 0.281 0.000 1.186 367 A CA 2.049 54.168 52.037 0.137 0.000 0.620 367 A CB -1.069 17.956 19.000 0.042 0.000 0.822 367 A HN 0.486 nan 8.150 nan 0.000 0.443 368 A N -0.803 122.127 122.820 0.183 0.000 1.908 368 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 368 A C 2.133 179.800 177.584 0.139 0.000 1.181 368 A CA 1.774 53.908 52.037 0.161 0.000 0.627 368 A CB -0.607 18.457 19.000 0.105 0.000 0.818 368 A HN 0.677 nan 8.150 nan 0.000 0.445 369 Q N -0.645 119.226 119.800 0.118 0.000 2.050 369 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 369 Q C 2.064 178.124 176.000 0.101 0.000 0.980 369 Q CA 1.659 57.520 55.803 0.096 0.000 0.840 369 Q CB -0.330 28.447 28.738 0.065 0.000 0.898 369 Q HN 0.765 nan 8.270 nan 0.000 0.424 370 I N 0.595 121.247 120.570 0.136 0.000 2.202 370 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 370 I C 2.464 178.626 176.117 0.075 0.000 1.091 370 I CA 0.898 62.272 61.300 0.124 0.000 1.368 370 I CB -0.488 37.647 38.000 0.225 0.000 1.058 370 I HN 0.137 nan 8.210 nan 0.000 0.410 371 A N -0.018 122.897 122.820 0.158 0.000 1.958 371 A HA -0.305 4.014 4.320 -0.000 0.000 0.221 371 A C 2.494 180.060 177.584 -0.029 0.000 1.178 371 A CA 2.515 54.534 52.037 -0.030 0.000 0.642 371 A CB -0.882 18.110 19.000 -0.013 0.000 0.816 371 A HN 0.451 nan 8.150 nan 0.000 0.453 372 S N -0.876 114.844 115.700 0.033 0.000 2.371 372 S HA 0.026 4.496 4.470 -0.000 0.000 0.224 372 S C 2.076 176.639 174.600 -0.060 0.000 1.029 372 S CA 1.625 59.855 58.200 0.050 0.000 0.978 372 S CB -0.739 62.542 63.200 0.135 0.000 0.833 372 S HN 0.697 nan 8.310 nan 0.000 0.466 373 G N 1.743 110.502 108.800 -0.069 0.000 2.446 373 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 373 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 373 G C 1.454 176.223 174.900 -0.219 0.000 1.168 373 G CA 1.106 46.098 45.100 -0.179 0.000 0.771 373 G HN 0.435 nan 8.290 nan 0.000 0.551 374 M N 1.188 120.591 119.600 -0.329 0.000 2.279 374 M HA 0.115 4.594 4.480 -0.000 0.000 0.264 374 M C 2.851 178.874 176.300 -0.463 0.000 1.062 374 M CA 0.805 55.721 55.300 -0.640 0.000 1.099 374 M CB -1.067 30.634 32.600 -1.499 0.000 1.394 374 M HN 0.330 nan 8.290 nan 0.000 0.426 375 A N -1.335 121.363 122.820 -0.203 0.000 2.014 375 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 375 A C 2.099 179.674 177.584 -0.014 0.000 1.163 375 A CA 0.861 52.893 52.037 -0.009 0.000 0.652 375 A CB -0.873 18.167 19.000 0.066 0.000 0.808 375 A HN 0.488 nan 8.150 nan 0.000 0.449 376 Y N 0.672 120.834 120.300 -0.230 0.000 2.163 376 Y HA -0.168 4.382 4.550 -0.001 0.000 0.288 376 Y C 2.246 178.093 175.900 -0.087 0.000 1.136 376 Y CA 1.953 59.924 58.100 -0.215 0.000 1.147 376 Y CB -0.396 37.736 38.460 -0.547 0.000 0.987 376 Y HN 0.048 nan 8.280 nan 0.000 0.509 377 V N 0.924 120.760 119.914 -0.129 0.000 2.324 377 V HA -0.358 3.762 4.120 -0.000 0.000 0.250 377 V C 2.359 178.440 176.094 -0.021 0.000 1.060 377 V CA 2.346 64.610 62.300 -0.060 0.000 1.042 377 V CB -0.782 31.113 31.823 0.120 0.000 0.650 377 V HN 0.511 nan 8.190 nan 0.000 0.450 378 E N 0.172 120.361 120.200 -0.019 0.000 2.017 378 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 378 E C 2.478 179.082 176.600 0.008 0.000 0.997 378 E CA 1.382 57.813 56.400 0.053 0.000 0.804 378 E CB -0.108 29.667 29.700 0.125 0.000 0.757 378 E HN 0.508 nan 8.360 nan 0.000 0.448 379 R N -0.498 119.975 120.500 -0.045 0.000 2.200 379 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 379 R C 1.982 178.229 176.300 -0.089 0.000 1.127 379 R CA 1.046 57.115 56.100 -0.051 0.000 0.989 379 R CB -0.070 30.203 30.300 -0.044 0.000 0.869 379 R HN 0.325 nan 8.270 nan 0.000 0.459 380 M N -0.374 119.132 119.600 -0.156 0.000 2.556 380 M HA 0.053 4.533 4.480 -0.000 0.000 0.245 380 M C -0.031 176.326 176.300 0.095 0.000 1.128 380 M CA 0.640 55.907 55.300 -0.054 0.000 1.069 380 M CB -0.661 31.825 32.600 -0.191 0.000 1.469 380 M HN 0.174 nan 8.290 nan 0.000 0.494 381 N N -1.091 117.631 118.700 0.038 0.000 2.776 381 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 381 N C -0.967 174.466 175.510 -0.127 0.000 1.112 381 N CA 0.269 53.297 53.050 -0.036 0.000 0.733 381 N CB -1.296 37.130 38.487 -0.101 0.000 1.097 381 N HN 0.279 nan 8.380 nan 0.000 0.558 382 Y N -0.275 120.007 120.300 -0.030 0.000 2.392 382 Y HA 0.675 5.224 4.550 -0.001 0.000 0.323 382 Y C 0.934 176.889 175.900 0.091 0.000 1.291 382 Y CA -0.541 57.563 58.100 0.007 0.000 1.345 382 Y CB 0.983 39.417 38.460 -0.043 0.000 1.320 382 Y HN -0.220 nan 8.280 nan 0.000 0.518 383 V N 0.473 120.566 119.914 0.298 0.000 2.876 383 V HA 0.171 4.291 4.120 -0.000 0.000 0.312 383 V C 0.238 176.553 176.094 0.369 0.000 1.085 383 V CA -0.749 61.725 62.300 0.290 0.000 0.945 383 V CB 1.771 33.724 31.823 0.215 0.000 1.017 383 V HN 0.904 nan 8.190 nan 0.000 0.428 384 H N 2.674 121.896 119.070 0.253 0.000 2.379 384 H HA 0.200 4.756 4.556 0.000 0.000 0.308 384 H C 1.416 176.810 175.328 0.111 0.000 1.047 384 H CA 1.574 57.719 56.048 0.161 0.000 1.371 384 H CB 0.621 30.334 29.762 -0.081 0.000 1.449 384 H HN 0.740 nan 8.280 nan 0.000 0.564 385 R N -0.948 119.726 120.500 0.291 0.000 3.205 385 R HA -0.152 4.188 4.340 -0.000 0.000 0.425 385 R C -0.448 176.021 176.300 0.281 0.000 0.465 385 R CA 1.373 57.624 56.100 0.252 0.000 1.455 385 R CB -1.362 28.855 30.300 -0.139 0.000 1.999 385 R HN 0.305 nan 8.270 nan 0.000 0.317 386 D N 0.407 120.980 120.400 0.288 0.000 2.945 386 D HA 0.191 4.831 4.640 -0.000 0.000 0.369 386 D C -1.267 175.214 176.300 0.302 0.000 1.294 386 D CA -0.437 53.700 54.000 0.228 0.000 0.778 386 D CB 0.499 41.329 40.800 0.050 0.000 1.188 386 D HN 0.061 nan 8.370 nan 0.000 0.479 387 L N 2.569 123.971 121.223 0.299 0.000 2.361 387 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 387 L C -0.033 176.896 176.870 0.098 0.000 1.113 387 L CA 0.610 55.457 54.840 0.012 0.000 0.849 387 L CB -0.164 41.906 42.059 0.019 0.000 1.155 387 L HN 0.283 nan 8.230 nan 0.000 0.452 388 R N 3.545 124.025 120.500 -0.032 0.000 2.741 388 R HA 0.607 4.947 4.340 -0.000 0.000 0.276 388 R C 0.119 176.385 176.300 -0.057 0.000 1.028 388 R CA -0.403 55.654 56.100 -0.071 0.000 0.865 388 R CB 0.386 30.215 30.300 -0.785 0.000 1.268 388 R HN 0.350 nan 8.270 nan 0.000 0.475 389 A N 0.805 123.647 122.820 0.038 0.000 1.978 389 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 389 A C 2.136 179.703 177.584 -0.028 0.000 1.170 389 A CA 2.185 54.242 52.037 0.035 0.000 0.636 389 A CB -0.891 18.174 19.000 0.108 0.000 0.810 389 A HN 0.826 nan 8.150 nan 0.000 0.448 390 A N -0.363 122.399 122.820 -0.096 0.000 2.070 390 A HA -0.125 4.194 4.320 -0.000 0.000 0.220 390 A C 1.586 179.117 177.584 -0.087 0.000 1.159 390 A CA 1.553 53.531 52.037 -0.098 0.000 0.656 390 A CB -0.354 18.546 19.000 -0.166 0.000 0.800 390 A HN 0.525 nan 8.150 nan 0.000 0.453 391 N N -0.468 118.175 118.700 -0.096 0.000 2.203 391 N HA 0.185 4.925 4.740 -0.000 0.000 0.207 391 N C -0.443 175.016 175.510 -0.085 0.000 1.130 391 N CA 0.121 53.125 53.050 -0.077 0.000 0.861 391 N CB 0.621 39.077 38.487 -0.051 0.000 1.005 391 N HN 0.262 nan 8.380 nan 0.000 0.507 392 I N 1.940 122.466 120.570 -0.074 0.000 2.359 392 I HA 0.324 4.493 4.170 -0.000 0.000 0.294 392 I C 0.352 176.426 176.117 -0.072 0.000 0.987 392 I CA -0.534 60.723 61.300 -0.072 0.000 1.225 392 I CB 1.342 39.314 38.000 -0.047 0.000 1.366 392 I HN -0.234 nan 8.210 nan 0.000 0.466 393 L N 6.001 127.171 121.223 -0.088 0.000 2.360 393 L HA 0.672 5.012 4.340 -0.000 0.000 0.271 393 L C -0.330 176.446 176.870 -0.157 0.000 1.057 393 L CA -0.959 53.811 54.840 -0.118 0.000 0.803 393 L CB 1.850 43.837 42.059 -0.120 0.000 1.207 393 L HN 0.214 nan 8.230 nan 0.000 0.445 394 V N 0.511 120.289 119.914 -0.227 0.000 2.656 394 V HA 0.745 4.865 4.120 -0.000 0.000 0.307 394 V C 0.385 176.289 176.094 -0.316 0.000 1.051 394 V CA -0.398 61.704 62.300 -0.330 0.000 0.893 394 V CB 1.549 33.010 31.823 -0.602 0.000 0.999 394 V HN 0.957 nan 8.190 nan 0.000 0.426 395 G N 2.121 110.761 108.800 -0.265 0.000 3.122 395 G HA2 0.612 4.572 3.960 -0.000 0.000 0.180 395 G HA3 0.612 4.572 3.960 -0.000 0.000 0.180 395 G C -0.915 173.881 174.900 -0.173 0.000 1.279 395 G CA -0.401 44.578 45.100 -0.202 0.000 0.987 395 G HN 0.593 nan 8.290 nan 0.000 0.589 396 E N -0.257 119.886 120.200 -0.095 0.000 2.319 396 E HA 0.272 4.622 4.350 -0.000 0.000 0.268 396 E C 0.587 177.162 176.600 -0.042 0.000 1.050 396 E CA -0.005 56.365 56.400 -0.051 0.000 0.878 396 E CB 0.574 30.267 29.700 -0.012 0.000 1.066 396 E HN 0.605 nan 8.360 nan 0.000 0.406 397 N N 3.004 121.695 118.700 -0.016 0.000 2.747 397 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 397 N C -0.678 174.825 175.510 -0.011 0.000 1.107 397 N CA 0.447 53.496 53.050 -0.001 0.000 0.707 397 N CB -0.894 37.593 38.487 0.000 0.000 1.054 397 N HN 0.654 nan 8.380 nan 0.000 0.555 398 L N -1.911 119.290 121.223 -0.037 0.000 3.737 398 L HA -0.249 4.091 4.340 -0.000 0.000 0.418 398 L C -0.114 176.713 176.870 -0.072 0.000 1.216 398 L CA 0.343 55.146 54.840 -0.063 0.000 0.915 398 L CB -1.667 40.412 42.059 0.034 0.000 1.834 398 L HN 0.093 nan 8.230 nan 0.000 0.943 399 V N -0.274 119.586 119.914 -0.090 0.000 2.572 399 V HA 0.074 4.194 4.120 -0.000 0.000 0.291 399 V C 0.767 176.798 176.094 -0.106 0.000 1.039 399 V CA 0.081 62.337 62.300 -0.073 0.000 1.055 399 V CB 1.263 33.048 31.823 -0.062 0.000 0.969 399 V HN 0.436 nan 8.190 nan 0.000 0.482 400 C N 6.082 125.344 119.300 -0.063 0.000 2.408 400 C HA 0.665 5.124 4.460 -0.000 0.000 0.321 400 C C 0.002 174.970 174.990 -0.036 0.000 1.245 400 C CA -1.218 57.761 59.018 -0.065 0.000 1.523 400 C CB 0.946 28.666 27.740 -0.033 0.000 2.178 400 C HN 0.892 nan 8.230 nan 0.000 0.488 401 K N 1.954 122.323 120.400 -0.052 0.000 2.469 401 K HA 0.631 4.950 4.320 -0.000 0.000 0.254 401 K C -1.260 175.309 176.600 -0.050 0.000 0.939 401 K CA -0.668 55.600 56.287 -0.031 0.000 0.812 401 K CB 2.146 34.629 32.500 -0.028 0.000 1.301 401 K HN 0.365 nan 8.250 nan 0.000 0.433 402 V N 1.830 121.713 119.914 -0.051 0.000 2.614 402 V HA 0.480 4.599 4.120 -0.000 0.000 0.291 402 V C 0.117 176.169 176.094 -0.069 0.000 1.049 402 V CA 0.017 62.243 62.300 -0.124 0.000 1.038 402 V CB 0.938 32.638 31.823 -0.204 0.000 0.980 402 V HN 0.973 nan 8.190 nan 0.000 0.481 403 A N 2.869 125.636 122.820 -0.088 0.000 2.552 403 A HA 0.711 5.031 4.320 -0.000 0.000 0.288 403 A C -0.569 177.016 177.584 0.002 0.000 1.193 403 A CA -0.585 51.445 52.037 -0.011 0.000 0.713 403 A CB 1.014 19.997 19.000 -0.028 0.000 1.305 403 A HN 0.793 nan 8.150 nan 0.000 0.424 404 D N -0.349 120.066 120.400 0.026 0.000 2.803 404 D HA -0.148 4.492 4.640 -0.000 0.000 0.233 404 D C -0.309 175.930 176.300 -0.102 0.000 1.182 404 D CA 1.189 55.185 54.000 -0.006 0.000 0.726 404 D CB -1.260 39.522 40.800 -0.030 0.000 0.987 404 D HN 0.384 nan 8.370 nan 0.000 0.412 426 I N 1.066 121.757 120.570 0.203 0.000 2.493 426 I HA -0.144 4.026 4.170 -0.000 0.000 0.254 426 I C 2.106 178.310 176.117 0.145 0.000 1.160 426 I CA 1.360 62.730 61.300 0.116 0.000 1.445 426 I CB 0.104 38.113 38.000 0.016 0.000 1.086 426 I HN 0.131 nan 8.210 nan 0.000 0.433 427 K N -0.894 119.646 120.400 0.234 0.000 2.280 427 K HA -0.158 4.161 4.320 -0.000 0.000 0.202 427 K C 1.436 178.152 176.600 0.193 0.000 1.047 427 K CA 1.073 57.450 56.287 0.151 0.000 0.942 427 K CB -0.109 32.411 32.500 0.033 0.000 0.739 427 K HN 0.436 nan 8.250 nan 0.000 0.457 428 W N 1.037 122.479 121.300 0.236 0.000 3.220 428 W HA 0.122 4.782 4.660 -0.001 0.000 0.328 428 W C -0.083 176.635 176.519 0.333 0.000 1.205 428 W CA -0.100 57.422 57.345 0.296 0.000 1.773 428 W CB 0.613 30.209 29.460 0.227 0.000 1.086 428 W HN -0.187 nan 8.180 nan 0.000 0.622 429 T N 1.259 116.037 114.554 0.373 0.000 2.795 429 T HA 0.504 4.854 4.350 -0.000 0.000 0.282 429 T C 0.292 174.811 174.700 -0.303 0.000 0.980 429 T CA -0.368 61.804 62.100 0.121 0.000 1.012 429 T CB 2.043 70.956 68.868 0.075 0.000 0.936 429 T HN -0.032 nan 8.240 nan 0.000 0.457 430 A N 5.155 127.618 122.820 -0.596 0.000 2.540 430 A HA 0.311 4.631 4.320 -0.000 0.000 0.239 430 A C -1.158 175.893 177.584 -0.888 0.000 1.061 430 A CA -0.961 50.307 52.037 -1.282 0.000 0.758 430 A CB -0.190 18.379 19.000 -0.718 0.000 0.991 430 A HN 0.539 nan 8.150 nan 0.000 0.502 431 P HA -0.245 nan 4.420 nan 0.000 0.216 431 P C 1.361 178.379 177.300 -0.470 0.000 1.157 431 P CA 1.802 64.555 63.100 -0.578 0.000 0.880 431 P CB 0.099 31.512 31.700 -0.479 0.000 0.791 432 E N -0.421 119.548 120.200 -0.384 0.000 2.418 432 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 432 E C 1.480 177.914 176.600 -0.278 0.000 1.026 432 E CA 1.375 57.650 56.400 -0.208 0.000 0.862 432 E CB -0.587 29.073 29.700 -0.067 0.000 0.799 432 E HN 0.195 nan 8.360 nan 0.000 0.518 433 A N 1.264 123.806 122.820 -0.463 0.000 1.963 433 A HA 0.485 4.805 4.320 -0.000 0.000 0.207 433 A C 2.396 179.660 177.584 -0.533 0.000 1.243 433 A CA 0.841 52.462 52.037 -0.694 0.000 0.728 433 A CB -0.324 17.971 19.000 -1.173 0.000 0.895 433 A HN 0.315 nan 8.150 nan 0.000 0.467 434 A N 0.045 122.616 122.820 -0.415 0.000 1.902 434 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 434 A C 2.132 179.566 177.584 -0.250 0.000 1.181 434 A CA 1.532 53.421 52.037 -0.247 0.000 0.623 434 A CB -0.520 18.343 19.000 -0.229 0.000 0.818 434 A HN 0.440 nan 8.150 nan 0.000 0.443 435 L N -2.846 118.129 121.223 -0.412 0.000 2.084 435 L HA -0.031 4.308 4.340 -0.000 0.000 0.202 435 L C 1.606 178.182 176.870 -0.490 0.000 1.074 435 L CA 0.991 55.472 54.840 -0.598 0.000 0.757 435 L CB -0.222 41.183 42.059 -1.090 0.000 0.918 435 L HN 0.490 nan 8.230 nan 0.000 0.444 436 Y N -0.699 119.546 120.300 -0.092 0.000 2.612 436 Y HA 0.377 4.927 4.550 -0.001 0.000 0.250 436 Y C 1.580 177.463 175.900 -0.029 0.000 1.175 436 Y CA -0.351 57.716 58.100 -0.056 0.000 1.205 436 Y CB -0.085 38.337 38.460 -0.063 0.000 1.201 436 Y HN 0.211 nan 8.280 nan 0.000 0.532 437 G N 1.326 110.161 108.800 0.059 0.000 2.200 437 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.267 437 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.267 437 G C 0.515 175.505 174.900 0.150 0.000 0.993 437 G CA 0.100 45.290 45.100 0.149 0.000 0.701 437 G HN 0.439 nan 8.290 nan 0.000 0.524 438 R N -0.150 120.357 120.500 0.012 0.000 2.853 438 R HA 0.331 4.671 4.340 -0.000 0.000 0.238 438 R C -0.405 175.863 176.300 -0.054 0.000 1.538 438 R CA -0.219 55.897 56.100 0.026 0.000 1.166 438 R CB -0.256 30.058 30.300 0.023 0.000 1.201 438 R HN 0.231 nan 8.270 nan 0.000 0.606 439 F N 1.014 120.990 119.950 0.043 0.000 2.444 439 F HA 0.121 4.648 4.527 -0.000 0.000 0.360 439 F C 1.230 177.073 175.800 0.070 0.000 1.106 439 F CA 0.318 58.352 58.000 0.058 0.000 1.170 439 F CB 1.333 40.369 39.000 0.060 0.000 1.113 439 F HN 0.200 nan 8.300 nan 0.000 0.521 440 T N 3.273 117.958 114.554 0.219 0.000 2.906 440 T HA 0.302 4.652 4.350 -0.000 0.000 0.295 440 T C 0.889 175.724 174.700 0.225 0.000 1.075 440 T CA -0.642 61.565 62.100 0.179 0.000 1.005 440 T CB 1.098 70.032 68.868 0.110 0.000 1.136 440 T HN 0.471 nan 8.240 nan 0.000 0.498 441 I N 2.445 123.142 120.570 0.213 0.000 2.300 441 I HA -0.097 4.073 4.170 -0.000 0.000 0.252 441 I C 1.971 178.256 176.117 0.280 0.000 1.119 441 I CA 1.745 63.212 61.300 0.278 0.000 1.384 441 I CB -0.024 38.123 38.000 0.246 0.000 1.062 441 I HN 0.551 nan 8.210 nan 0.000 0.426 442 K N 0.232 120.737 120.400 0.175 0.000 2.288 442 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 442 K C 2.166 178.877 176.600 0.186 0.000 1.048 442 K CA 1.300 57.664 56.287 0.128 0.000 0.956 442 K CB -0.463 32.086 32.500 0.082 0.000 0.746 442 K HN 0.566 nan 8.250 nan 0.000 0.461 443 S N 0.956 116.774 115.700 0.195 0.000 2.406 443 S HA -0.052 4.418 4.470 -0.000 0.000 0.224 443 S C 1.439 176.251 174.600 0.353 0.000 1.030 443 S CA 0.495 58.813 58.200 0.197 0.000 0.958 443 S CB -0.108 63.099 63.200 0.011 0.000 0.811 443 S HN 0.101 nan 8.310 nan 0.000 0.489 444 D N 1.884 122.522 120.400 0.397 0.000 2.158 444 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 444 D C 2.010 178.673 176.300 0.606 0.000 0.995 444 D CA 0.854 55.164 54.000 0.516 0.000 0.846 444 D CB -0.442 40.672 40.800 0.523 0.000 0.941 444 D HN 0.289 nan 8.370 nan 0.000 0.456 445 V N 0.732 120.847 119.914 0.335 0.000 2.358 445 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 445 V C 2.151 178.395 176.094 0.249 0.000 1.047 445 V CA 1.133 63.400 62.300 -0.056 0.000 1.035 445 V CB -0.387 31.213 31.823 -0.372 0.000 0.658 445 V HN 0.392 nan 8.190 nan 0.000 0.452 446 W N 1.016 122.424 121.300 0.180 0.000 2.335 446 W HA -0.225 4.435 4.660 0.001 0.000 0.311 446 W C 2.469 179.232 176.519 0.406 0.000 1.213 446 W CA 2.177 59.701 57.345 0.299 0.000 1.274 446 W CB -0.555 29.053 29.460 0.247 0.000 1.148 446 W HN 0.321 nan 8.180 nan 0.000 0.498 447 S N 0.685 116.810 115.700 0.707 0.000 2.382 447 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 447 S C 1.540 176.441 174.600 0.501 0.000 1.027 447 S CA 1.501 60.081 58.200 0.633 0.000 0.991 447 S CB -1.030 62.510 63.200 0.568 0.000 0.823 447 S HN 0.301 nan 8.310 nan 0.000 0.469 448 F N 2.578 122.720 119.950 0.321 0.000 2.120 448 F HA -0.119 4.407 4.527 -0.001 0.000 0.300 448 F C 2.295 178.150 175.800 0.093 0.000 1.095 448 F CA 1.386 59.521 58.000 0.225 0.000 1.249 448 F CB -0.961 38.176 39.000 0.229 0.000 0.995 448 F HN 0.239 nan 8.300 nan 0.000 0.480 449 G N 0.469 109.315 108.800 0.076 0.000 2.422 449 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 449 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 449 G C 1.620 176.542 174.900 0.037 0.000 1.140 449 G CA 0.967 45.901 45.100 -0.278 0.000 0.775 449 G HN 0.345 nan 8.290 nan 0.000 0.545 450 I N 0.618 121.371 120.570 0.305 0.000 2.252 450 I HA -0.036 4.134 4.170 -0.000 0.000 0.245 450 I C 2.663 178.817 176.117 0.062 0.000 1.102 450 I CA 0.558 61.963 61.300 0.175 0.000 1.385 450 I CB -1.224 36.790 38.000 0.023 0.000 1.064 450 I HN 0.160 nan 8.210 nan 0.000 0.414 451 L N 0.538 121.823 121.223 0.103 0.000 2.013 451 L HA -0.248 4.091 4.340 -0.000 0.000 0.212 451 L C 2.668 179.458 176.870 -0.132 0.000 1.073 451 L CA 1.462 56.325 54.840 0.038 0.000 0.753 451 L CB -0.199 41.843 42.059 -0.029 0.000 0.890 451 L HN 0.166 nan 8.230 nan 0.000 0.432 452 L N -0.596 120.442 121.223 -0.309 0.000 2.043 452 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 452 L C 2.718 179.503 176.870 -0.141 0.000 1.075 452 L CA 2.108 56.769 54.840 -0.298 0.000 0.752 452 L CB -1.145 40.674 42.059 -0.400 0.000 0.891 452 L HN 0.521 nan 8.230 nan 0.000 0.432 453 T N -3.359 111.155 114.554 -0.067 0.000 2.867 453 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 453 T C 1.545 176.223 174.700 -0.036 0.000 1.057 453 T CA 1.217 63.297 62.100 -0.032 0.000 1.136 453 T CB -0.253 68.599 68.868 -0.027 0.000 0.874 453 T HN 0.428 nan 8.240 nan 0.000 0.466 454 E N 1.199 121.392 120.200 -0.012 0.000 2.028 454 E HA -0.008 4.341 4.350 -0.000 0.000 0.191 454 E C 2.317 178.930 176.600 0.022 0.000 0.988 454 E CA 1.148 57.570 56.400 0.037 0.000 0.799 454 E CB -0.411 29.369 29.700 0.133 0.000 0.755 454 E HN 0.435 nan 8.360 nan 0.000 0.447 455 L N 0.989 122.212 121.223 0.000 0.000 2.013 455 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 455 L C 2.840 179.704 176.870 -0.009 0.000 1.073 455 L CA 1.856 56.694 54.840 -0.003 0.000 0.753 455 L CB -0.745 41.293 42.059 -0.036 0.000 0.890 455 L HN 0.329 nan 8.230 nan 0.000 0.432 456 T N -5.522 109.016 114.554 -0.026 0.000 3.113 456 T HA -0.040 4.310 4.350 -0.000 0.000 0.256 456 T C 1.373 176.065 174.700 -0.014 0.000 1.131 456 T CA 0.858 62.946 62.100 -0.020 0.000 1.074 456 T CB -0.359 68.492 68.868 -0.029 0.000 0.944 456 T HN 0.433 nan 8.240 nan 0.000 0.516 457 T N -1.051 113.494 114.554 -0.015 0.000 3.054 457 T HA 0.293 4.643 4.350 -0.000 0.000 0.255 457 T C 0.267 174.960 174.700 -0.011 0.000 1.035 457 T CA -0.645 61.446 62.100 -0.016 0.000 0.941 457 T CB -0.176 68.679 68.868 -0.022 0.000 1.026 457 T HN 0.190 nan 8.240 nan 0.000 0.533 458 K N 1.063 121.459 120.400 -0.006 0.000 3.162 458 K HA -0.144 4.176 4.320 -0.000 0.000 0.268 458 K C 1.028 177.632 176.600 0.007 0.000 1.062 458 K CA 0.673 56.953 56.287 -0.011 0.000 0.769 458 K CB -2.561 29.917 32.500 -0.036 0.000 1.274 458 K HN 1.234 nan 8.250 nan 0.000 0.478 459 G N 0.112 108.932 108.800 0.033 0.000 2.147 459 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 459 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 459 G C 0.047 174.989 174.900 0.071 0.000 1.005 459 G CA 0.352 45.492 45.100 0.066 0.000 0.713 459 G HN 0.297 nan 8.290 nan 0.000 0.515 460 R N -0.214 120.311 120.500 0.041 0.000 2.539 460 R HA 0.426 4.766 4.340 -0.000 0.000 0.275 460 R C 0.864 177.189 176.300 0.043 0.000 1.077 460 R CA -0.597 55.524 56.100 0.035 0.000 1.097 460 R CB 0.708 31.009 30.300 0.002 0.000 1.018 460 R HN 0.164 nan 8.270 nan 0.000 0.483 461 V N 5.098 125.047 119.914 0.058 0.000 2.617 461 V HA 0.013 4.133 4.120 -0.000 0.000 0.304 461 V C -1.636 174.408 176.094 -0.085 0.000 1.040 461 V CA -0.716 61.611 62.300 0.046 0.000 1.149 461 V CB 0.247 32.130 31.823 0.101 0.000 0.914 461 V HN 0.638 nan 8.190 nan 0.000 0.487 462 P HA 0.257 nan 4.420 nan 0.000 0.274 462 P C -0.767 176.410 177.300 -0.205 0.000 1.246 462 P CA -0.286 62.589 63.100 -0.375 0.000 0.795 462 P CB 0.084 31.391 31.700 -0.655 0.000 1.006 463 Y N -2.738 117.488 120.300 -0.123 0.000 3.305 463 Y HA -0.143 4.407 4.550 0.000 0.000 0.209 463 Y C -1.697 174.168 175.900 -0.058 0.000 1.354 463 Y CA -0.359 57.699 58.100 -0.071 0.000 1.392 463 Y CB -2.905 35.497 38.460 -0.095 0.000 1.446 463 Y HN 0.358 nan 8.280 nan 0.000 0.553 464 P HA 0.196 nan 4.420 nan 0.000 0.261 464 P C 1.238 178.554 177.300 0.027 0.000 1.183 464 P CA 2.030 65.141 63.100 0.019 0.000 0.761 464 P CB 0.971 32.670 31.700 -0.002 0.000 0.785 465 G N 2.339 111.152 108.800 0.022 0.000 2.213 465 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.236 465 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.236 465 G C 0.045 174.943 174.900 -0.003 0.000 0.991 465 G CA -0.186 44.918 45.100 0.007 0.000 0.629 465 G HN 0.473 nan 8.290 nan 0.000 0.517 466 M N 0.731 120.335 119.600 0.006 0.000 2.478 466 M HA 0.674 5.154 4.480 -0.000 0.000 0.327 466 M C 0.210 176.494 176.300 -0.026 0.000 1.187 466 M CA -0.797 54.486 55.300 -0.028 0.000 1.022 466 M CB 2.316 34.886 32.600 -0.051 0.000 1.629 466 M HN -0.072 nan 8.290 nan 0.000 0.461 467 V N 1.865 121.747 119.914 -0.053 0.000 2.732 467 V HA 0.186 4.306 4.120 -0.000 0.000 0.310 467 V C 0.894 176.948 176.094 -0.067 0.000 1.053 467 V CA -0.532 61.744 62.300 -0.039 0.000 0.957 467 V CB 1.822 33.624 31.823 -0.035 0.000 1.018 467 V HN 0.850 nan 8.190 nan 0.000 0.452 468 N N 1.761 120.435 118.700 -0.043 0.000 2.187 468 N HA -0.230 4.510 4.740 -0.000 0.000 0.194 468 N C 1.676 177.128 175.510 -0.098 0.000 1.002 468 N CA 1.931 54.947 53.050 -0.058 0.000 0.882 468 N CB -0.339 38.137 38.487 -0.019 0.000 1.003 468 N HN 0.601 nan 8.380 nan 0.000 0.443 469 R N 0.408 120.855 120.500 -0.088 0.000 2.175 469 R HA 0.155 4.495 4.340 -0.000 0.000 0.202 469 R C 1.827 178.056 176.300 -0.118 0.000 1.018 469 R CA 0.360 56.403 56.100 -0.095 0.000 1.029 469 R CB 0.138 30.398 30.300 -0.068 0.000 0.959 469 R HN 0.171 nan 8.270 nan 0.000 0.480 470 E N -0.127 119.999 120.200 -0.123 0.000 2.070 470 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 470 E C 1.874 178.341 176.600 -0.222 0.000 1.004 470 E CA 1.946 58.254 56.400 -0.155 0.000 0.805 470 E CB -0.031 29.582 29.700 -0.145 0.000 0.744 470 E HN 0.272 nan 8.360 nan 0.000 0.451 471 V N 0.096 119.841 119.914 -0.282 0.000 2.379 471 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 471 V C 2.128 178.018 176.094 -0.340 0.000 1.044 471 V CA 1.372 63.398 62.300 -0.457 0.000 1.036 471 V CB -0.297 31.005 31.823 -0.869 0.000 0.664 471 V HN 0.239 nan 8.190 nan 0.000 0.453 472 L N 2.422 123.497 121.223 -0.248 0.000 2.012 472 L HA -0.060 4.280 4.340 -0.000 0.000 0.210 472 L C 2.507 179.285 176.870 -0.153 0.000 1.073 472 L CA 3.131 57.856 54.840 -0.191 0.000 0.748 472 L CB -1.381 40.584 42.059 -0.157 0.000 0.891 472 L HN 0.606 nan 8.230 nan 0.000 0.431 473 D N -2.244 118.074 120.400 -0.137 0.000 2.097 473 D HA -0.198 4.442 4.640 -0.000 0.000 0.197 473 D C 1.864 178.110 176.300 -0.091 0.000 0.984 473 D CA 1.381 55.319 54.000 -0.103 0.000 0.826 473 D CB -0.494 40.251 40.800 -0.092 0.000 0.973 473 D HN 0.601 nan 8.370 nan 0.000 0.460 474 Q N -0.094 119.631 119.800 -0.126 0.000 2.124 474 Q HA -0.063 4.277 4.340 -0.000 0.000 0.202 474 Q C 2.739 178.755 176.000 0.026 0.000 0.977 474 Q CA 1.228 56.974 55.803 -0.095 0.000 0.850 474 Q CB -0.103 28.477 28.738 -0.264 0.000 0.901 474 Q HN 0.529 nan 8.270 nan 0.000 0.429 475 V N 1.427 121.338 119.914 -0.006 0.000 2.307 475 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 475 V C 2.208 178.339 176.094 0.062 0.000 1.045 475 V CA 1.543 63.889 62.300 0.076 0.000 1.024 475 V CB -0.382 31.464 31.823 0.037 0.000 0.651 475 V HN 0.244 nan 8.190 nan 0.000 0.449 476 E N 0.192 120.386 120.200 -0.009 0.000 2.265 476 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 476 E C 2.276 178.889 176.600 0.022 0.000 0.996 476 E CA 0.778 57.173 56.400 -0.008 0.000 0.832 476 E CB -0.229 29.441 29.700 -0.049 0.000 0.756 476 E HN 0.501 nan 8.360 nan 0.000 0.491 477 R N -0.862 119.654 120.500 0.027 0.000 2.323 477 R HA -0.004 4.336 4.340 -0.000 0.000 0.198 477 R C 1.246 177.593 176.300 0.077 0.000 0.988 477 R CA 0.664 56.789 56.100 0.042 0.000 1.041 477 R CB 0.227 30.543 30.300 0.027 0.000 0.926 477 R HN 0.244 nan 8.270 nan 0.000 0.476 478 G N 0.173 109.035 108.800 0.103 0.000 2.195 478 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.224 478 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.224 478 G C 0.008 174.989 174.900 0.134 0.000 0.990 478 G CA -0.081 45.086 45.100 0.112 0.000 0.639 478 G HN 0.422 nan 8.290 nan 0.000 0.514 479 Y N 2.795 123.117 120.300 0.037 0.000 2.683 479 Y HA 0.526 5.076 4.550 0.001 0.000 0.340 479 Y C 0.646 176.573 175.900 0.045 0.000 1.245 479 Y CA 0.243 58.367 58.100 0.040 0.000 1.485 479 Y CB 0.492 38.968 38.460 0.026 0.000 1.328 479 Y HN 0.257 nan 8.280 nan 0.000 0.603 480 R N 5.849 125.878 120.500 -0.785 0.000 2.604 480 R HA 0.236 4.576 4.340 -0.000 0.000 0.270 480 R C -1.094 174.743 176.300 -0.772 0.000 1.052 480 R CA -1.101 54.654 56.100 -0.575 0.000 0.902 480 R CB 1.669 31.862 30.300 -0.179 0.000 1.233 480 R HN 0.874 nan 8.270 nan 0.000 0.455 481 M N 4.453 123.718 119.600 -0.559 0.000 2.274 481 M HA -0.030 4.450 4.480 -0.000 0.000 0.377 481 M C -1.601 174.676 176.300 -0.038 0.000 1.428 481 M CA -0.033 55.085 55.300 -0.303 0.000 0.907 481 M CB 0.060 32.455 32.600 -0.341 0.000 1.974 481 M HN 0.194 nan 8.290 nan 0.000 0.479 482 P HA 0.030 nan 4.420 nan 0.000 0.277 482 P C -0.599 176.458 177.300 -0.404 0.000 1.276 482 P CA -0.666 62.316 63.100 -0.196 0.000 0.788 482 P CB 0.454 32.071 31.700 -0.139 0.000 1.114 483 C N 1.882 120.746 119.300 -0.728 0.000 2.601 483 C HA 0.133 4.593 4.460 -0.000 0.000 0.405 483 C C -1.763 173.088 174.990 -0.231 0.000 1.441 483 C CA -0.796 57.856 59.018 -0.611 0.000 1.555 483 C CB -1.912 25.576 27.740 -0.420 0.000 2.450 483 C HN 0.410 nan 8.230 nan 0.000 0.614 484 P HA 0.134 nan 4.420 nan 0.000 0.269 484 P C -2.467 174.803 177.300 -0.050 0.000 1.211 484 P CA -0.489 62.572 63.100 -0.065 0.000 0.781 484 P CB -0.186 31.494 31.700 -0.033 0.000 0.877 485 P HA -0.033 nan 4.420 nan 0.000 0.261 485 P C -0.017 177.284 177.300 0.001 0.000 1.183 485 P CA 0.675 63.764 63.100 -0.019 0.000 0.761 485 P CB -0.096 31.594 31.700 -0.017 0.000 0.785 486 E N -1.386 118.821 120.200 0.012 0.000 3.253 486 E HA -0.275 4.075 4.350 -0.000 0.000 0.284 486 E C 0.005 176.647 176.600 0.071 0.000 0.958 486 E CA 0.251 56.676 56.400 0.042 0.000 0.917 486 E CB -1.819 27.909 29.700 0.047 0.000 1.466 486 E HN 0.494 nan 8.360 nan 0.000 0.455 487 C N 1.494 120.822 119.300 0.047 0.000 2.347 487 C HA 0.403 4.862 4.460 -0.000 0.000 0.353 487 C C -2.054 172.990 174.990 0.090 0.000 1.273 487 C CA -1.966 57.092 59.018 0.066 0.000 1.861 487 C CB -0.076 27.681 27.740 0.028 0.000 2.420 487 C HN 0.024 nan 8.230 nan 0.000 0.542 488 P HA 0.217 nan 4.420 nan 0.000 0.265 488 P C 0.788 178.176 177.300 0.146 0.000 1.193 488 P CA 0.926 64.124 63.100 0.163 0.000 0.765 488 P CB 0.429 32.279 31.700 0.249 0.000 0.823 489 E N 2.159 122.431 120.200 0.121 0.000 2.114 489 E HA -0.289 4.061 4.350 -0.000 0.000 0.199 489 E C 1.929 178.619 176.600 0.150 0.000 1.008 489 E CA 2.427 58.905 56.400 0.129 0.000 0.810 489 E CB -1.612 28.143 29.700 0.092 0.000 0.739 489 E HN 0.618 nan 8.360 nan 0.000 0.456 490 S N 0.076 115.873 115.700 0.161 0.000 2.399 490 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 490 S C 2.171 176.933 174.600 0.270 0.000 1.022 490 S CA 1.248 59.572 58.200 0.207 0.000 0.983 490 S CB -0.252 63.080 63.200 0.220 0.000 0.803 490 S HN 0.497 nan 8.310 nan 0.000 0.480 491 L N 0.980 122.354 121.223 0.252 0.000 2.044 491 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 491 L C 2.967 179.837 176.870 0.001 0.000 1.075 491 L CA 1.951 56.873 54.840 0.136 0.000 0.747 491 L CB -0.659 41.409 42.059 0.015 0.000 0.903 491 L HN 0.559 nan 8.230 nan 0.000 0.435 492 H N -0.469 118.565 119.070 -0.060 0.000 2.422 492 H HA -0.253 4.303 4.556 -0.001 0.000 0.298 492 H C 1.606 176.824 175.328 -0.183 0.000 1.098 492 H CA 2.044 58.016 56.048 -0.127 0.000 1.315 492 H CB 0.180 29.904 29.762 -0.064 0.000 1.382 492 H HN 0.494 nan 8.280 nan 0.000 0.523 493 D N 0.031 120.297 120.400 -0.223 0.000 2.183 493 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 493 D C 2.381 178.463 176.300 -0.363 0.000 0.969 493 D CA 0.507 54.335 54.000 -0.286 0.000 0.842 493 D CB -0.129 40.608 40.800 -0.105 0.000 0.957 493 D HN 0.322 nan 8.370 nan 0.000 0.484 494 L N -0.041 120.983 121.223 -0.333 0.000 2.093 494 L HA -0.034 4.305 4.340 -0.000 0.000 0.208 494 L C 2.137 178.680 176.870 -0.546 0.000 1.085 494 L CA 1.417 56.000 54.840 -0.428 0.000 0.755 494 L CB -0.383 41.454 42.059 -0.369 0.000 0.904 494 L HN 0.157 nan 8.230 nan 0.000 0.435 495 M N -2.017 117.176 119.600 -0.679 0.000 2.059 495 M HA -0.288 4.191 4.480 -0.000 0.000 0.259 495 M C 2.435 177.865 176.300 -1.449 0.000 1.072 495 M CA 2.096 56.666 55.300 -1.216 0.000 1.117 495 M CB -1.013 30.827 32.600 -1.266 0.000 1.320 495 M HN 0.315 nan 8.290 nan 0.000 0.408 496 C N 0.523 119.233 119.300 -0.985 0.000 2.396 496 C HA -0.207 4.252 4.460 -0.000 0.000 0.277 496 C C 2.749 177.497 174.990 -0.404 0.000 1.231 496 C CA 1.176 59.871 59.018 -0.539 0.000 1.775 496 C CB -1.278 26.207 27.740 -0.424 0.000 2.036 496 C HN 0.573 nan 8.230 nan 0.000 0.484 497 Q N -1.111 118.427 119.800 -0.437 0.000 2.084 497 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 497 Q C 2.279 178.075 176.000 -0.340 0.000 0.978 497 Q CA 1.796 57.393 55.803 -0.342 0.000 0.844 497 Q CB -0.297 28.224 28.738 -0.362 0.000 0.898 497 Q HN 0.721 nan 8.270 nan 0.000 0.426 498 C N -0.632 118.365 119.300 -0.505 0.000 2.437 498 C HA -0.098 4.362 4.460 -0.000 0.000 0.283 498 C C 1.177 175.969 174.990 -0.330 0.000 1.424 498 C CA 0.052 58.807 59.018 -0.439 0.000 1.782 498 C CB -0.795 26.606 27.740 -0.564 0.000 1.833 498 C HN 0.618 nan 8.230 nan 0.000 0.532 499 W N 0.939 121.971 121.300 -0.447 0.000 3.102 499 W HA 0.334 4.996 4.660 0.002 0.000 0.401 499 W C 0.767 177.195 176.519 -0.153 0.000 1.070 499 W CA -1.073 55.831 57.345 -0.735 0.000 1.921 499 W CB -0.973 27.940 29.460 -0.911 0.000 1.118 499 W HN 0.279 nan 8.180 nan 0.000 0.647 500 R N 1.268 121.851 120.500 0.138 0.000 2.583 500 R HA -0.065 4.275 4.340 -0.000 0.000 0.274 500 R C 1.706 178.182 176.300 0.293 0.000 0.998 500 R CA 0.371 56.565 56.100 0.157 0.000 1.081 500 R CB 0.840 31.171 30.300 0.053 0.000 0.940 500 R HN -0.016 nan 8.270 nan 0.000 0.413 501 K N 2.247 122.780 120.400 0.221 0.000 2.063 501 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 501 K C 0.303 176.978 176.600 0.124 0.000 1.048 501 K CA 1.953 58.350 56.287 0.184 0.000 0.928 501 K CB -0.058 32.512 32.500 0.117 0.000 0.713 501 K HN 0.807 nan 8.250 nan 0.000 0.442 502 D N 1.209 121.665 120.400 0.092 0.000 2.339 502 D HA 0.115 4.755 4.640 -0.000 0.000 0.241 502 D C -1.982 174.357 176.300 0.065 0.000 1.183 502 D CA -1.926 52.109 54.000 0.059 0.000 0.859 502 D CB 0.587 41.406 40.800 0.031 0.000 1.067 502 D HN 0.006 nan 8.370 nan 0.000 0.484 503 P HA -0.221 nan 4.420 nan 0.000 0.217 503 P C 1.816 179.137 177.300 0.034 0.000 1.158 503 P CA 2.546 65.686 63.100 0.066 0.000 0.887 503 P CB 0.138 31.865 31.700 0.046 0.000 0.792 504 E N 0.148 120.359 120.200 0.018 0.000 2.338 504 E HA -0.204 4.146 4.350 -0.000 0.000 0.197 504 E C 1.781 178.367 176.600 -0.022 0.000 1.007 504 E CA 1.038 57.437 56.400 -0.001 0.000 0.849 504 E CB -1.104 28.596 29.700 -0.001 0.000 0.774 504 E HN 0.338 nan 8.360 nan 0.000 0.506 505 E N -0.415 119.773 120.200 -0.019 0.000 2.435 505 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 505 E C 0.511 177.063 176.600 -0.081 0.000 1.029 505 E CA 0.033 56.405 56.400 -0.047 0.000 0.865 505 E CB 0.047 29.729 29.700 -0.031 0.000 0.833 505 E HN 0.354 nan 8.360 nan 0.000 0.510 506 R N 1.837 122.304 120.500 -0.055 0.000 2.590 506 R HA 0.084 4.424 4.340 -0.000 0.000 0.274 506 R C -2.092 174.106 176.300 -0.170 0.000 1.061 506 R CA -1.081 54.961 56.100 -0.096 0.000 1.081 506 R CB 0.109 30.397 30.300 -0.020 0.000 0.984 506 R HN -0.019 nan 8.270 nan 0.000 0.448 507 P HA 0.016 nan 4.420 nan 0.000 0.273 507 P C -0.510 176.642 177.300 -0.247 0.000 1.250 507 P CA -0.375 62.538 63.100 -0.311 0.000 0.793 507 P CB 0.453 31.887 31.700 -0.442 0.000 1.011 508 T N -2.654 111.810 114.554 -0.151 0.000 2.849 508 T HA 0.251 4.601 4.350 -0.000 0.000 0.284 508 T C 1.037 175.651 174.700 -0.144 0.000 1.004 508 T CA -0.191 61.849 62.100 -0.101 0.000 1.021 508 T CB -0.069 68.814 68.868 0.023 0.000 1.013 508 T HN 0.083 nan 8.240 nan 0.000 0.527 509 F N 0.096 120.010 119.950 -0.061 0.000 2.171 509 F HA 0.073 4.600 4.527 -0.000 0.000 0.300 509 F C 2.667 178.425 175.800 -0.070 0.000 1.090 509 F CA 1.492 59.407 58.000 -0.142 0.000 1.293 509 F CB -0.538 38.367 39.000 -0.159 0.000 1.013 509 F HN 0.816 nan 8.300 nan 0.000 0.486 510 E N -0.629 119.664 120.200 0.154 0.000 2.070 510 E HA -0.324 4.026 4.350 -0.000 0.000 0.197 510 E C 2.175 178.832 176.600 0.095 0.000 1.004 510 E CA 1.747 58.214 56.400 0.112 0.000 0.805 510 E CB -0.415 29.348 29.700 0.106 0.000 0.744 510 E HN 0.518 nan 8.360 nan 0.000 0.451 511 Y N 0.979 121.273 120.300 -0.010 0.000 2.049 511 Y HA -0.275 4.275 4.550 -0.001 0.000 0.277 511 Y C 2.135 178.039 175.900 0.006 0.000 1.143 511 Y CA 2.011 60.102 58.100 -0.015 0.000 1.115 511 Y CB -0.484 37.933 38.460 -0.070 0.000 0.975 511 Y HN 0.012 nan 8.280 nan 0.000 0.487 512 L N 0.409 121.711 121.223 0.132 0.000 2.011 512 L HA -0.429 3.911 4.340 -0.000 0.000 0.225 512 L C 2.724 179.642 176.870 0.081 0.000 1.084 512 L CA 2.206 57.079 54.840 0.054 0.000 0.791 512 L CB -1.038 40.909 42.059 -0.186 0.000 0.898 512 L HN 0.426 nan 8.230 nan 0.000 0.440 513 Q N -0.413 119.416 119.800 0.048 0.000 2.029 513 Q HA -0.311 4.028 4.340 -0.000 0.000 0.209 513 Q C 2.226 178.255 176.000 0.048 0.000 0.999 513 Q CA 2.457 58.300 55.803 0.067 0.000 0.857 513 Q CB -0.209 28.567 28.738 0.064 0.000 0.926 513 Q HN 0.548 nan 8.270 nan 0.000 0.415 514 A N -0.055 122.761 122.820 -0.007 0.000 1.902 514 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 514 A C 1.892 179.449 177.584 -0.044 0.000 1.181 514 A CA 1.354 53.366 52.037 -0.042 0.000 0.623 514 A CB -0.998 17.947 19.000 -0.092 0.000 0.818 514 A HN 0.665 nan 8.150 nan 0.000 0.443 515 F N 0.435 120.228 119.950 -0.262 0.000 2.171 515 F HA -0.097 4.430 4.527 0.000 0.000 0.300 515 F C 1.767 177.546 175.800 -0.035 0.000 1.090 515 F CA 1.669 59.548 58.000 -0.202 0.000 1.293 515 F CB -0.125 38.705 39.000 -0.283 0.000 1.013 515 F HN 0.135 nan 8.300 nan 0.000 0.486 516 L N -0.131 121.170 121.223 0.129 0.000 2.131 516 L HA -0.095 4.244 4.340 -0.000 0.000 0.206 516 L C 2.321 179.191 176.870 -0.001 0.000 1.087 516 L CA 1.135 56.002 54.840 0.045 0.000 0.767 516 L CB -0.753 41.389 42.059 0.137 0.000 0.917 516 L HN 0.078 nan 8.230 nan 0.000 0.441 517 E N 0.290 120.502 120.200 0.021 0.000 2.118 517 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 517 E C 1.070 177.672 176.600 0.003 0.000 0.992 517 E CA 1.456 57.871 56.400 0.025 0.000 0.804 517 E CB 0.016 29.733 29.700 0.027 0.000 0.741 517 E HN 0.440 nan 8.360 nan 0.000 0.458 518 D N -1.073 119.289 120.400 -0.063 0.000 2.349 518 D HA -0.032 4.608 4.640 -0.000 0.000 0.214 518 D C 1.069 177.252 176.300 -0.194 0.000 1.063 518 D CA -0.012 53.927 54.000 -0.103 0.000 0.847 518 D CB -0.080 40.644 40.800 -0.127 0.000 0.933 518 D HN 0.153 nan 8.370 nan 0.000 0.513 519 Y N 0.610 120.653 120.300 -0.429 0.000 2.096 519 Y HA -0.328 4.225 4.550 0.005 0.000 0.278 519 Y C 1.376 176.900 175.900 -0.627 0.000 1.192 519 Y CA 1.753 59.423 58.100 -0.717 0.000 1.143 519 Y CB -0.351 37.578 38.460 -0.884 0.000 0.963 519 Y HN -0.062 nan 8.280 nan 0.000 0.505 520 F N -1.307 118.574 119.950 -0.115 0.000 2.780 520 F HA -0.031 4.494 4.527 -0.003 0.000 0.299 520 F C 2.130 177.855 175.800 -0.124 0.000 1.146 520 F CA 1.211 59.132 58.000 -0.132 0.000 1.428 520 F CB -0.483 38.500 39.000 -0.027 0.000 1.115 520 F HN -0.040 nan 8.300 nan 0.000 0.583 521 T N -1.829 112.703 114.554 -0.037 0.000 2.988 521 T HA -0.046 4.304 4.350 -0.000 0.000 0.240 521 T C 2.121 176.748 174.700 -0.122 0.000 1.014 521 T CA 1.290 63.359 62.100 -0.052 0.000 1.155 521 T CB -0.205 68.645 68.868 -0.030 0.000 0.872 521 T HN 0.068 nan 8.240 nan 0.000 0.440 522 S N 1.183 116.769 115.700 -0.190 0.000 2.425 522 S HA 0.004 4.474 4.470 -0.000 0.000 0.225 522 S C 2.041 176.486 174.600 -0.259 0.000 1.024 522 S CA 0.949 59.033 58.200 -0.193 0.000 0.951 522 S CB -0.178 62.913 63.200 -0.182 0.000 0.796 522 S HN 0.481 nan 8.310 nan 0.000 0.498 523 T N 0.691 114.965 114.554 -0.466 0.000 3.056 523 T HA 0.191 4.540 4.350 -0.000 0.000 0.243 523 T C 0.291 174.675 174.700 -0.526 0.000 0.995 523 T CA 0.231 62.011 62.100 -0.533 0.000 1.091 523 T CB 0.222 68.565 68.868 -0.875 0.000 0.990 523 T HN 0.103 nan 8.240 nan 0.000 0.464 524 E N 1.865 121.646 120.200 -0.698 0.000 3.568 524 E HA 0.210 4.559 4.350 -0.000 0.000 0.213 524 E C -2.251 174.317 176.600 -0.054 0.000 1.197 524 E CA -1.578 54.620 56.400 -0.335 0.000 1.126 524 E CB 1.415 30.922 29.700 -0.322 0.000 1.285 524 E HN 0.287 nan 8.360 nan 0.000 0.418 525 P HA -0.121 nan 4.420 nan 0.000 0.237 525 P C 0.738 178.092 177.300 0.090 0.000 1.178 525 P CA 0.827 63.952 63.100 0.041 0.000 0.766 525 P CB 0.271 31.966 31.700 -0.007 0.000 0.876 526 Q N -2.347 117.510 119.800 0.094 0.000 2.282 526 Q HA 0.061 4.401 4.340 -0.000 0.000 0.206 526 Q C 0.400 176.472 176.000 0.120 0.000 0.878 526 Q CA -0.582 55.268 55.803 0.078 0.000 0.944 526 Q CB -0.595 28.170 28.738 0.045 0.000 1.100 526 Q HN 0.122 nan 8.270 nan 0.000 0.509 527 Y N 2.375 122.738 120.300 0.106 0.000 2.610 527 Y HA 0.077 4.625 4.550 -0.003 0.000 0.332 527 Y C -0.514 175.425 175.900 0.064 0.000 1.201 527 Y CA 0.298 58.485 58.100 0.146 0.000 1.465 527 Y CB 0.574 39.233 38.460 0.332 0.000 1.283 527 Y HN 0.045 nan 8.280 nan 0.000 0.563 528 Q N 7.818 127.119 119.800 -0.830 0.000 2.274 528 Q HA 0.457 4.797 4.340 -0.000 0.000 0.268 528 Q C -2.686 172.793 176.000 -0.868 0.000 1.015 528 Q CA -2.204 53.211 55.803 -0.647 0.000 0.775 528 Q CB 1.725 30.300 28.738 -0.273 0.000 1.256 528 Q HN 0.480 nan 8.270 nan 0.000 0.442 529 P HA 0.252 nan 4.420 nan 0.000 0.268 529 P C -0.434 176.776 177.300 -0.151 0.000 1.208 529 P CA -0.015 62.897 63.100 -0.314 0.000 0.777 529 P CB 0.832 32.470 31.700 -0.103 0.000 0.875 530 G N 0.306 109.084 108.800 -0.037 0.000 3.175 530 G HA2 0.175 4.135 3.960 -0.000 0.000 0.255 530 G HA3 0.175 4.135 3.960 -0.000 0.000 0.255 530 G C 0.470 175.370 174.900 -0.000 0.000 1.352 530 G CA -0.371 44.719 45.100 -0.017 0.000 1.037 530 G HN 0.398 nan 8.290 nan 0.000 0.556 531 E N -0.318 119.880 120.200 -0.003 0.000 2.058 531 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 531 E C 1.601 178.196 176.600 -0.007 0.000 0.997 531 E CA 1.154 57.549 56.400 -0.008 0.000 0.801 531 E CB 0.098 29.790 29.700 -0.013 0.000 0.746 531 E HN 0.416 nan 8.360 nan 0.000 0.450 532 N N -0.935 117.767 118.700 0.003 0.000 2.397 532 N HA 0.145 4.884 4.740 -0.000 0.000 0.190 532 N C 0.586 176.113 175.510 0.028 0.000 1.099 532 N CA 0.122 53.171 53.050 -0.002 0.000 0.876 532 N CB 1.411 39.891 38.487 -0.011 0.000 1.143 532 N HN 0.002 nan 8.380 nan 0.000 0.468 533 L N 0.000 121.263 121.223 0.067 0.000 2.949 533 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 533 L CA 0.000 54.914 54.840 0.123 0.000 0.813 533 L CB 0.000 42.126 42.059 0.112 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502