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 1n25_1_B DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD 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 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.642 176.600 0.071 0.000 0.988 266 K CA 0.000 56.319 56.287 0.053 0.000 0.838 266 K CB 0.000 32.530 32.500 0.050 0.000 1.064 267 Q N 2.161 122.013 119.800 0.087 0.000 2.695 267 Q HA 0.413 4.753 4.340 0.000 0.000 0.246 267 Q C -1.362 174.733 176.000 0.158 0.000 0.961 267 Q CA -0.262 55.608 55.803 0.113 0.000 0.708 267 Q CB 1.257 30.044 28.738 0.080 0.000 1.282 267 Q HN 0.164 nan 8.270 nan 0.000 0.482 268 V N 1.542 121.587 119.914 0.218 0.000 2.963 268 V HA 0.229 4.349 4.120 0.000 0.000 0.306 268 V C 0.450 176.750 176.094 0.344 0.000 1.077 268 V CA -0.143 62.317 62.300 0.268 0.000 1.124 268 V CB 1.508 33.512 31.823 0.301 0.000 0.987 268 V HN 0.737 nan 8.190 nan 0.000 0.487 269 S N 2.543 118.414 115.700 0.285 0.000 2.411 269 S HA 0.212 4.682 4.470 0.000 0.000 0.294 269 S C 0.295 175.089 174.600 0.323 0.000 1.115 269 S CA -0.597 57.773 58.200 0.283 0.000 1.071 269 S CB 0.039 63.350 63.200 0.186 0.000 0.967 269 S HN 0.622 nan 8.310 nan 0.000 0.488 270 W N 3.954 125.272 121.300 0.030 0.000 2.467 270 W HA 0.196 4.856 4.660 0.000 0.000 0.275 270 W C 2.206 178.712 176.519 -0.022 0.000 1.239 270 W CA 0.096 57.441 57.345 0.000 0.000 1.266 270 W CB -0.236 29.231 29.460 0.011 0.000 1.112 270 W HN 0.612 nan 8.180 nan 0.000 0.576 271 K N 0.185 120.724 120.400 0.231 0.000 2.228 271 K HA -0.037 4.283 4.320 0.000 0.000 0.202 271 K C 1.916 178.583 176.600 0.112 0.000 1.051 271 K CA 0.575 56.944 56.287 0.137 0.000 0.960 271 K CB -0.256 32.309 32.500 0.109 0.000 0.743 271 K HN 0.138 nan 8.250 nan 0.000 0.458 272 L N 0.371 121.671 121.223 0.129 0.000 2.179 272 L HA -0.111 4.229 4.340 0.000 0.000 0.208 272 L C 1.903 178.854 176.870 0.136 0.000 1.096 272 L CA 0.649 55.599 54.840 0.184 0.000 0.779 272 L CB 0.087 42.285 42.059 0.231 0.000 0.922 272 L HN 0.036 nan 8.230 nan 0.000 0.443 273 V N -1.015 118.829 119.914 -0.117 0.000 2.379 273 V HA -0.230 3.890 4.120 0.000 0.000 0.245 273 V C 2.466 178.432 176.094 -0.213 0.000 1.044 273 V CA 2.065 64.075 62.300 -0.483 0.000 1.036 273 V CB -0.602 30.752 31.823 -0.782 0.000 0.664 273 V HN 0.417 nan 8.190 nan 0.000 0.453 274 T N -0.344 114.155 114.554 -0.092 0.000 2.759 274 T HA -0.210 4.141 4.350 0.000 0.000 0.269 274 T C 1.799 176.494 174.700 -0.009 0.000 1.042 274 T CA 1.669 63.744 62.100 -0.042 0.000 1.140 274 T CB -0.194 68.683 68.868 0.016 0.000 0.864 274 T HN 0.579 nan 8.240 nan 0.000 0.455 275 E N -0.103 120.130 120.200 0.055 0.000 2.017 275 E HA -0.163 4.187 4.350 0.000 0.000 0.193 275 E C 1.947 178.599 176.600 0.088 0.000 0.997 275 E CA 1.245 57.706 56.400 0.101 0.000 0.804 275 E CB -0.287 29.526 29.700 0.188 0.000 0.757 275 E HN 0.521 nan 8.360 nan 0.000 0.448 276 Y N 1.244 121.524 120.300 -0.034 0.000 2.114 276 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 276 Y C 2.094 177.872 175.900 -0.203 0.000 1.165 276 Y CA 1.606 59.605 58.100 -0.169 0.000 1.148 276 Y CB -0.608 37.677 38.460 -0.291 0.000 0.972 276 Y HN 0.027 nan 8.280 nan 0.000 0.504 277 A N 0.101 122.760 122.820 -0.267 0.000 1.877 277 A HA -0.203 4.118 4.320 0.000 0.000 0.216 277 A C 2.263 179.695 177.584 -0.254 0.000 1.186 277 A CA 2.021 53.867 52.037 -0.318 0.000 0.620 277 A CB -0.743 18.146 19.000 -0.184 0.000 0.822 277 A HN 0.485 nan 8.150 nan 0.000 0.443 278 M N 0.018 119.531 119.600 -0.145 0.000 2.202 278 M HA -0.132 4.348 4.480 0.000 0.000 0.262 278 M C 1.379 177.624 176.300 -0.092 0.000 1.063 278 M CA 1.364 56.610 55.300 -0.090 0.000 1.097 278 M CB -1.200 31.379 32.600 -0.034 0.000 1.382 278 M HN 0.532 nan 8.290 nan 0.000 0.413 279 E N -1.452 118.678 120.200 -0.116 0.000 2.479 279 E HA 0.029 4.379 4.350 0.000 0.000 0.193 279 E C 0.948 177.448 176.600 -0.167 0.000 1.049 279 E CA 0.314 56.677 56.400 -0.061 0.000 0.870 279 E CB 0.168 29.922 29.700 0.090 0.000 0.944 279 E HN 0.378 nan 8.360 nan 0.000 0.492 280 T N 0.133 114.496 114.554 -0.319 0.000 3.003 280 T HA 0.057 4.407 4.350 0.000 0.000 0.261 280 T C 0.323 174.892 174.700 -0.218 0.000 1.003 280 T CA -0.329 61.555 62.100 -0.361 0.000 0.917 280 T CB 0.378 68.833 68.868 -0.689 0.000 1.084 280 T HN 0.010 nan 8.240 nan 0.000 0.522 281 K N 0.411 120.708 120.400 -0.172 0.000 3.069 281 K HA -0.172 4.148 4.320 0.000 0.000 0.267 281 K C 0.080 176.606 176.600 -0.123 0.000 1.082 281 K CA 0.247 56.465 56.287 -0.114 0.000 0.782 281 K CB -2.478 29.977 32.500 -0.076 0.000 1.230 281 K HN 0.499 nan 8.250 nan 0.000 0.488 282 C N 2.364 121.561 119.300 -0.171 0.000 2.464 282 C HA 0.161 4.621 4.460 0.000 0.000 0.370 282 C C 1.253 176.176 174.990 -0.112 0.000 1.267 282 C CA 0.197 59.123 59.018 -0.154 0.000 1.781 282 C CB -0.475 27.136 27.740 -0.215 0.000 2.431 282 C HN 0.535 nan 8.230 nan 0.000 0.556 283 D N 2.155 122.506 120.400 -0.081 0.000 2.433 283 D HA 0.122 4.762 4.640 0.000 0.000 0.211 283 D C -0.084 176.185 176.300 -0.052 0.000 1.114 283 D CA -0.075 53.888 54.000 -0.061 0.000 0.837 283 D CB -0.008 40.763 40.800 -0.049 0.000 0.984 283 D HN 0.480 nan 8.370 nan 0.000 0.505 284 D N 0.846 121.213 120.400 -0.056 0.000 2.317 284 D HA 0.072 4.712 4.640 0.000 0.000 0.234 284 D C 1.401 177.674 176.300 -0.045 0.000 1.112 284 D CA -0.385 53.589 54.000 -0.044 0.000 0.840 284 D CB 2.113 42.889 40.800 -0.039 0.000 1.078 284 D HN -0.140 nan 8.370 nan 0.000 0.486 285 V N 4.808 124.700 119.914 -0.038 0.000 2.261 285 V HA -0.223 3.897 4.120 0.000 0.000 0.246 285 V C 2.631 178.708 176.094 -0.028 0.000 1.047 285 V CA 1.151 63.429 62.300 -0.037 0.000 1.015 285 V CB -0.504 31.300 31.823 -0.031 0.000 0.642 285 V HN 0.624 nan 8.190 nan 0.000 0.446 286 L N -0.760 120.450 121.223 -0.022 0.000 2.042 286 L HA -0.211 4.130 4.340 0.000 0.000 0.210 286 L C 2.510 179.371 176.870 -0.015 0.000 1.076 286 L CA 1.461 56.292 54.840 -0.015 0.000 0.749 286 L CB -0.539 41.512 42.059 -0.014 0.000 0.893 286 L HN 0.355 nan 8.230 nan 0.000 0.432 287 L N -0.312 120.898 121.223 -0.022 0.000 2.046 287 L HA -0.220 4.120 4.340 0.000 0.000 0.208 287 L C 2.319 179.177 176.870 -0.020 0.000 1.077 287 L CA 1.553 56.379 54.840 -0.023 0.000 0.747 287 L CB -0.577 41.464 42.059 -0.030 0.000 0.896 287 L HN 0.118 nan 8.230 nan 0.000 0.432 288 L N -0.834 120.372 121.223 -0.030 0.000 1.989 288 L HA -0.204 4.136 4.340 0.000 0.000 0.211 288 L C 2.404 179.269 176.870 -0.008 0.000 1.071 288 L CA 2.115 56.941 54.840 -0.023 0.000 0.749 288 L CB -1.012 41.005 42.059 -0.070 0.000 0.890 288 L HN 0.398 nan 8.230 nan 0.000 0.431 289 L N -0.097 121.126 121.223 0.001 0.000 2.013 289 L HA -0.105 4.235 4.340 0.000 0.000 0.212 289 L C 2.325 179.219 176.870 0.041 0.000 1.073 289 L CA 2.329 57.209 54.840 0.066 0.000 0.753 289 L CB -1.488 40.610 42.059 0.065 0.000 0.890 289 L HN 0.337 nan 8.230 nan 0.000 0.432 290 G N -0.780 108.019 108.800 -0.001 0.000 2.446 290 G HA2 -0.273 3.688 3.960 0.000 0.000 0.217 290 G HA3 -0.273 3.688 3.960 0.000 0.000 0.217 290 G C 1.470 176.314 174.900 -0.094 0.000 1.168 290 G CA 1.172 46.254 45.100 -0.031 0.000 0.771 290 G HN 0.330 nan 8.290 nan 0.000 0.551 291 M N -0.507 119.037 119.600 -0.093 0.000 2.065 291 M HA -0.028 4.452 4.480 0.000 0.000 0.259 291 M C 2.372 178.311 176.300 -0.602 0.000 1.071 291 M CA 0.993 56.173 55.300 -0.200 0.000 1.109 291 M CB -1.469 31.158 32.600 0.045 0.000 1.313 291 M HN 0.295 nan 8.290 nan 0.000 0.408 292 Y N 0.991 120.908 120.300 -0.638 0.000 2.207 292 Y HA -0.163 4.388 4.550 0.000 0.000 0.287 292 Y C 2.270 177.782 175.900 -0.648 0.000 1.156 292 Y CA 1.460 59.035 58.100 -0.876 0.000 1.182 292 Y CB -0.542 37.485 38.460 -0.722 0.000 0.979 292 Y HN 0.134 nan 8.280 nan 0.000 0.521 293 L N -0.105 120.966 121.223 -0.252 0.000 2.549 293 L HA -0.170 4.170 4.340 0.000 0.000 0.229 293 L C 1.755 178.413 176.870 -0.352 0.000 1.158 293 L CA 1.021 55.754 54.840 -0.178 0.000 0.842 293 L CB -0.338 41.701 42.059 -0.033 0.000 0.952 293 L HN 0.325 nan 8.230 nan 0.000 0.452 294 E N -0.600 119.317 120.200 -0.471 0.000 2.318 294 E HA -0.069 4.282 4.350 0.000 0.000 0.193 294 E C 1.378 177.813 176.600 -0.275 0.000 0.998 294 E CA 0.519 56.744 56.400 -0.291 0.000 0.859 294 E CB 0.117 29.700 29.700 -0.194 0.000 0.812 294 E HN 0.408 nan 8.360 nan 0.000 0.492 295 F N 1.953 121.620 119.950 -0.471 0.000 2.811 295 F HA 0.013 4.540 4.527 0.000 0.000 0.301 295 F C 2.266 177.934 175.800 -0.220 0.000 1.151 295 F CA 0.283 57.961 58.000 -0.536 0.000 1.412 295 F CB -0.645 38.011 39.000 -0.572 0.000 1.113 295 F HN 0.067 nan 8.300 nan 0.000 0.579 296 Q N -0.630 119.012 119.800 -0.264 0.000 2.297 296 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 296 Q C -0.228 175.694 176.000 -0.130 0.000 0.962 296 Q CA 0.955 56.561 55.803 -0.328 0.000 0.879 296 Q CB -0.528 27.939 28.738 -0.452 0.000 0.947 296 Q HN 0.268 nan 8.270 nan 0.000 0.462 297 Y N 2.390 122.896 120.300 0.344 0.000 2.301 297 Y HA 0.194 4.745 4.550 0.000 0.000 0.328 297 Y C 0.717 177.046 175.900 0.714 0.000 1.242 297 Y CA -1.418 56.946 58.100 0.439 0.000 1.323 297 Y CB 0.804 39.452 38.460 0.312 0.000 1.266 297 Y HN 0.077 nan 8.280 nan 0.000 0.527 298 S N 2.337 118.431 115.700 0.656 0.000 2.546 298 S HA -0.045 4.425 4.470 0.000 0.000 0.290 298 S C 0.506 175.175 174.600 0.115 0.000 1.290 298 S CA -0.539 57.758 58.200 0.163 0.000 1.069 298 S CB -0.378 62.811 63.200 -0.018 0.000 0.846 298 S HN 0.716 nan 8.310 nan 0.000 0.495 299 F N 1.331 121.073 119.950 -0.348 0.000 2.780 299 F HA 0.263 4.790 4.527 0.000 0.000 0.299 299 F C 1.499 177.176 175.800 -0.204 0.000 1.146 299 F CA -0.045 57.670 58.000 -0.474 0.000 1.428 299 F CB -0.432 38.028 39.000 -0.900 0.000 1.115 299 F HN 0.612 nan 8.300 nan 0.000 0.583 300 E N 1.145 120.772 120.200 -0.955 0.000 2.038 300 E HA -0.183 4.167 4.350 0.000 0.000 0.195 300 E C 1.114 177.446 176.600 -0.448 0.000 1.000 300 E CA 2.070 57.959 56.400 -0.851 0.000 0.803 300 E CB -0.246 29.164 29.700 -0.484 0.000 0.750 300 E HN 0.429 nan 8.360 nan 0.000 0.448 301 M N 0.090 119.548 119.600 -0.236 0.000 2.756 301 M HA 0.140 4.620 4.480 0.000 0.000 0.320 301 M C -0.528 175.757 176.300 -0.026 0.000 1.245 301 M CA -0.239 54.992 55.300 -0.115 0.000 0.972 301 M CB 0.768 33.325 32.600 -0.071 0.000 1.327 301 M HN 0.055 nan 8.290 nan 0.000 0.505 302 C N 1.237 120.538 119.300 0.001 0.000 2.619 302 C HA 0.164 4.624 4.460 0.000 0.000 0.389 302 C C 1.786 176.864 174.990 0.147 0.000 1.314 302 C CA -0.362 58.766 59.018 0.184 0.000 1.678 302 C CB -0.946 27.025 27.740 0.385 0.000 2.398 302 C HN 0.810 nan 8.230 nan 0.000 0.582 303 L N 4.710 126.007 121.223 0.124 0.000 2.109 303 L HA -0.055 4.285 4.340 0.000 0.000 0.207 303 L C 2.705 179.649 176.870 0.123 0.000 1.086 303 L CA 1.327 56.218 54.840 0.085 0.000 0.760 303 L CB -0.567 41.521 42.059 0.048 0.000 0.910 303 L HN 0.730 nan 8.230 nan 0.000 0.437 304 K N -0.200 120.299 120.400 0.165 0.000 2.063 304 K HA -0.182 4.138 4.320 0.000 0.000 0.208 304 K C 2.195 178.994 176.600 0.331 0.000 1.048 304 K CA 1.804 58.197 56.287 0.177 0.000 0.928 304 K CB -0.323 32.163 32.500 -0.022 0.000 0.713 304 K HN 0.413 nan 8.250 nan 0.000 0.442 305 C N 0.669 120.223 119.300 0.422 0.000 2.489 305 C HA 0.013 4.473 4.460 0.000 0.000 0.279 305 C C 2.509 177.583 174.990 0.139 0.000 1.266 305 C CA 0.037 59.281 59.018 0.377 0.000 1.707 305 C CB -0.771 27.213 27.740 0.407 0.000 2.059 305 C HN 0.392 nan 8.230 nan 0.000 0.481 306 I N 1.065 121.699 120.570 0.105 0.000 2.248 306 I HA -0.261 3.909 4.170 0.000 0.000 0.248 306 I C 2.290 178.409 176.117 0.003 0.000 1.107 306 I CA 1.677 62.992 61.300 0.025 0.000 1.373 306 I CB -0.396 37.611 38.000 0.012 0.000 1.055 306 I HN 0.447 nan 8.210 nan 0.000 0.418 307 K N 0.650 121.071 120.400 0.035 0.000 2.404 307 K HA 0.082 4.402 4.320 0.000 0.000 0.194 307 K C -0.026 176.580 176.600 0.010 0.000 1.023 307 K CA -0.050 56.250 56.287 0.021 0.000 1.094 307 K CB 0.279 32.805 32.500 0.042 0.000 0.841 307 K HN 0.161 nan 8.250 nan 0.000 0.523 308 K N 1.331 121.716 120.400 -0.025 0.000 3.490 308 K HA -0.231 4.089 4.320 0.000 0.000 0.273 308 K C -0.207 176.510 176.600 0.195 0.000 0.916 308 K CA 0.691 56.882 56.287 -0.159 0.000 0.718 308 K CB -1.124 31.047 32.500 -0.547 0.000 1.477 308 K HN 0.437 nan 8.250 nan 0.000 0.452 309 E N 0.361 120.741 120.200 0.299 0.000 2.385 309 E HA -0.026 4.324 4.350 0.000 0.000 0.194 309 E C 0.187 176.952 176.600 0.275 0.000 1.013 309 E CA 0.466 57.008 56.400 0.236 0.000 0.866 309 E CB 0.258 30.044 29.700 0.142 0.000 0.832 309 E HN 0.262 nan 8.360 nan 0.000 0.500 310 Q N -0.508 119.532 119.800 0.400 0.000 2.296 310 Q HA 0.164 4.505 4.340 0.000 0.000 0.254 310 Q C -2.335 173.580 176.000 -0.141 0.000 0.936 310 Q CA -1.701 54.215 55.803 0.189 0.000 0.834 310 Q CB 1.991 30.830 28.738 0.168 0.000 1.340 310 Q HN -0.100 nan 8.270 nan 0.000 0.428 311 P HA -0.176 nan 4.420 nan 0.000 0.215 311 P C 1.179 178.374 177.300 -0.175 0.000 1.157 311 P CA 1.588 64.261 63.100 -0.711 0.000 0.868 311 P CB 0.256 31.815 31.700 -0.235 0.000 0.788 312 S N -2.592 113.144 115.700 0.060 0.000 2.584 312 S HA -0.185 4.285 4.470 0.000 0.000 0.240 312 S C 1.639 176.504 174.600 0.442 0.000 0.975 312 S CA 1.294 59.620 58.200 0.209 0.000 0.949 312 S CB -1.125 62.130 63.200 0.092 0.000 0.761 312 S HN 0.316 nan 8.310 nan 0.000 0.536 313 H N 0.469 119.703 119.070 0.274 0.000 2.143 313 H HA 0.154 4.711 4.556 0.000 0.000 0.238 313 H C 1.734 177.293 175.328 0.385 0.000 0.914 313 H CA 0.464 56.780 56.048 0.447 0.000 1.154 313 H CB -0.632 29.334 29.762 0.341 0.000 1.359 313 H HN 0.329 nan 8.280 nan 0.000 0.493 314 Y N 1.076 121.564 120.300 0.314 0.000 2.403 314 Y HA 0.102 4.652 4.550 0.000 0.000 0.291 314 Y C 1.472 177.392 175.900 0.033 0.000 1.143 314 Y CA 0.944 59.149 58.100 0.175 0.000 1.257 314 Y CB -0.539 38.071 38.460 0.249 0.000 0.984 314 Y HN 0.074 nan 8.280 nan 0.000 0.550 315 K N -0.861 119.547 120.400 0.013 0.000 2.459 315 K HA 0.021 4.341 4.320 0.000 0.000 0.193 315 K C -0.081 176.196 176.600 -0.539 0.000 1.030 315 K CA 0.833 56.973 56.287 -0.244 0.000 1.026 315 K CB -0.060 32.117 32.500 -0.539 0.000 0.809 315 K HN 0.485 nan 8.250 nan 0.000 0.504 316 Y N -2.840 117.390 120.300 -0.118 0.000 2.540 316 Y HA 0.112 4.662 4.550 0.000 0.000 0.257 316 Y C 1.630 177.181 175.900 -0.582 0.000 1.090 316 Y CA -0.688 57.298 58.100 -0.189 0.000 1.242 316 Y CB -0.361 38.126 38.460 0.045 0.000 1.325 316 Y HN 0.125 nan 8.280 nan 0.000 0.544 317 H N 1.199 119.791 119.070 -0.796 0.000 2.319 317 H HA -0.216 4.340 4.556 0.000 0.000 0.297 317 H C 2.101 177.109 175.328 -0.535 0.000 1.097 317 H CA 2.009 57.482 56.048 -0.958 0.000 1.285 317 H CB 0.336 29.813 29.762 -0.474 0.000 1.368 317 H HN 0.446 nan 8.280 nan 0.000 0.495 318 E N 0.571 120.481 120.200 -0.484 0.000 2.031 318 E HA -0.209 4.141 4.350 0.000 0.000 0.193 318 E C 2.175 178.512 176.600 -0.440 0.000 0.994 318 E CA 1.110 57.048 56.400 -0.769 0.000 0.800 318 E CB -0.027 29.022 29.700 -1.085 0.000 0.752 318 E HN 0.339 nan 8.360 nan 0.000 0.447 319 K N -0.541 119.630 120.400 -0.382 0.000 2.519 319 K HA -0.147 4.173 4.320 0.000 0.000 0.196 319 K C 1.126 177.412 176.600 -0.523 0.000 1.041 319 K CA 1.074 57.123 56.287 -0.397 0.000 0.954 319 K CB 0.101 32.363 32.500 -0.398 0.000 0.774 319 K HN 0.257 nan 8.250 nan 0.000 0.480 320 H N -2.231 116.730 119.070 -0.182 0.000 3.241 320 H HA -0.028 4.529 4.556 0.000 0.000 0.260 320 H C 0.890 176.165 175.328 -0.087 0.000 1.084 320 H CA 0.040 56.000 56.048 -0.146 0.000 1.203 320 H CB 0.040 29.608 29.762 -0.324 0.000 1.524 320 H HN 0.169 nan 8.280 nan 0.000 0.521 321 Y N 2.890 123.172 120.300 -0.031 0.000 1.938 321 Y HA -0.400 4.150 4.550 0.000 0.000 0.253 321 Y C 2.657 178.587 175.900 0.049 0.000 1.163 321 Y CA 2.540 60.673 58.100 0.056 0.000 1.086 321 Y CB -0.668 37.800 38.460 0.014 0.000 0.928 321 Y HN 0.140 nan 8.280 nan 0.000 0.493 322 A N 0.235 123.079 122.820 0.040 0.000 1.894 322 A HA -0.420 3.900 4.320 0.000 0.000 0.220 322 A C 2.173 179.724 177.584 -0.056 0.000 1.237 322 A CA 2.747 54.771 52.037 -0.021 0.000 0.660 322 A CB -1.561 17.491 19.000 0.086 0.000 0.835 322 A HN 0.728 nan 8.150 nan 0.000 0.461 323 N N -0.377 118.344 118.700 0.035 0.000 2.043 323 N HA -0.084 4.656 4.740 0.000 0.000 0.193 323 N C 1.815 177.396 175.510 0.119 0.000 1.037 323 N CA 2.238 55.364 53.050 0.127 0.000 0.851 323 N CB -0.466 38.174 38.487 0.255 0.000 1.027 323 N HN 0.447 nan 8.380 nan 0.000 0.422 324 A N 0.360 123.162 122.820 -0.030 0.000 1.917 324 A HA -0.075 4.245 4.320 0.000 0.000 0.219 324 A C 2.326 179.873 177.584 -0.062 0.000 1.182 324 A CA 2.179 54.138 52.037 -0.131 0.000 0.633 324 A CB -1.363 17.411 19.000 -0.376 0.000 0.819 324 A HN 0.444 nan 8.150 nan 0.000 0.448 325 A N -0.401 122.281 122.820 -0.231 0.000 2.024 325 A HA -0.079 4.242 4.320 0.000 0.000 0.220 325 A C 2.059 179.602 177.584 -0.068 0.000 1.164 325 A CA 1.603 53.502 52.037 -0.230 0.000 0.643 325 A CB -0.570 18.176 19.000 -0.423 0.000 0.806 325 A HN 0.556 nan 8.150 nan 0.000 0.451 326 I N -2.561 118.012 120.570 0.005 0.000 2.480 326 I HA -0.076 4.094 4.170 0.000 0.000 0.251 326 I C 2.226 178.407 176.117 0.108 0.000 1.124 326 I CA 0.718 62.053 61.300 0.059 0.000 1.444 326 I CB -0.302 37.752 38.000 0.089 0.000 1.098 326 I HN 0.372 nan 8.210 nan 0.000 0.428 327 F N 2.468 122.420 119.950 0.003 0.000 2.161 327 F HA -0.213 4.314 4.527 0.000 0.000 0.300 327 F C 2.483 178.265 175.800 -0.030 0.000 1.089 327 F CA 1.341 59.348 58.000 0.012 0.000 1.282 327 F CB -0.253 38.812 39.000 0.109 0.000 1.010 327 F HN 0.005 nan 8.300 nan 0.000 0.485 328 A N -0.774 122.057 122.820 0.018 0.000 2.076 328 A HA -0.181 4.139 4.320 0.000 0.000 0.220 328 A C 1.675 179.185 177.584 -0.124 0.000 1.160 328 A CA 1.961 53.942 52.037 -0.093 0.000 0.653 328 A CB -0.675 18.284 19.000 -0.070 0.000 0.801 328 A HN 0.492 nan 8.150 nan 0.000 0.455 329 D N -0.818 119.527 120.400 -0.091 0.000 2.395 329 D HA 0.129 4.769 4.640 0.000 0.000 0.213 329 D C 0.157 176.407 176.300 -0.085 0.000 1.110 329 D CA 0.148 54.106 54.000 -0.070 0.000 0.835 329 D CB 0.363 41.146 40.800 -0.027 0.000 0.965 329 D HN 0.294 nan 8.370 nan 0.000 0.505 330 S N 0.366 115.976 115.700 -0.151 0.000 2.584 330 S HA 0.139 4.609 4.470 0.000 0.000 0.273 330 S C 1.179 175.677 174.600 -0.170 0.000 1.311 330 S CA -0.342 57.771 58.200 -0.145 0.000 1.034 330 S CB 1.547 64.627 63.200 -0.200 0.000 0.939 330 S HN -0.075 nan 8.310 nan 0.000 0.513 331 K N 1.760 122.103 120.400 -0.094 0.000 2.365 331 K HA 0.060 4.380 4.320 0.000 0.000 0.197 331 K C 0.155 176.698 176.600 -0.095 0.000 1.042 331 K CA 0.457 56.695 56.287 -0.081 0.000 0.987 331 K CB -0.032 32.449 32.500 -0.031 0.000 0.779 331 K HN 0.684 nan 8.250 nan 0.000 0.484 332 N N 0.336 118.969 118.700 -0.112 0.000 2.723 332 N HA 0.043 4.783 4.740 0.000 0.000 0.290 332 N C 0.089 175.461 175.510 -0.231 0.000 1.882 332 N CA -0.248 52.733 53.050 -0.115 0.000 0.851 332 N CB 0.644 39.124 38.487 -0.011 0.000 1.234 332 N HN -0.012 nan 8.380 nan 0.000 0.491 333 Q N 0.421 120.016 119.800 -0.342 0.000 2.061 333 Q HA -0.204 4.137 4.340 0.000 0.000 0.204 333 Q C 1.489 177.382 176.000 -0.179 0.000 0.984 333 Q CA 1.786 57.293 55.803 -0.493 0.000 0.846 333 Q CB 0.036 28.369 28.738 -0.676 0.000 0.902 333 Q HN 0.394 nan 8.270 nan 0.000 0.421 334 K N 0.378 120.695 120.400 -0.139 0.000 2.020 334 K HA -0.158 4.162 4.320 0.000 0.000 0.212 334 K C 2.030 178.569 176.600 -0.101 0.000 1.050 334 K CA 2.086 58.324 56.287 -0.082 0.000 0.929 334 K CB -0.485 31.977 32.500 -0.064 0.000 0.714 334 K HN 0.096 nan 8.250 nan 0.000 0.443 335 T N 1.162 115.644 114.554 -0.119 0.000 2.720 335 T HA -0.115 4.235 4.350 0.000 0.000 0.268 335 T C 1.813 176.339 174.700 -0.291 0.000 1.037 335 T CA 1.698 63.733 62.100 -0.109 0.000 1.144 335 T CB -0.283 68.581 68.868 -0.007 0.000 0.864 335 T HN 0.181 nan 8.240 nan 0.000 0.444 336 I N 0.840 121.055 120.570 -0.591 0.000 2.127 336 I HA -0.235 3.936 4.170 0.000 0.000 0.241 336 I C 2.709 178.581 176.117 -0.408 0.000 1.075 336 I CA 1.055 61.782 61.300 -0.955 0.000 1.334 336 I CB -0.623 36.872 38.000 -0.840 0.000 1.040 336 I HN 0.320 nan 8.210 nan 0.000 0.405 337 C N 0.152 119.321 119.300 -0.219 0.000 2.411 337 C HA -0.170 4.290 4.460 0.000 0.000 0.279 337 C C 2.855 177.779 174.990 -0.109 0.000 1.288 337 C CA 0.600 59.528 59.018 -0.149 0.000 1.764 337 C CB -1.076 26.623 27.740 -0.068 0.000 1.974 337 C HN 0.533 nan 8.230 nan 0.000 0.498 338 Q N 0.524 120.271 119.800 -0.087 0.000 2.002 338 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 338 Q C 2.190 178.182 176.000 -0.014 0.000 0.988 338 Q CA 1.745 57.526 55.803 -0.038 0.000 0.843 338 Q CB -0.807 27.924 28.738 -0.011 0.000 0.908 338 Q HN 0.784 nan 8.270 nan 0.000 0.420 339 Q N -0.428 119.383 119.800 0.018 0.000 2.135 339 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 339 Q C 1.809 177.827 176.000 0.030 0.000 0.981 339 Q CA 1.634 57.483 55.803 0.076 0.000 0.856 339 Q CB -0.100 28.771 28.738 0.223 0.000 0.902 339 Q HN 0.378 nan 8.270 nan 0.000 0.425 340 A N -0.481 122.323 122.820 -0.025 0.000 1.969 340 A HA -0.100 4.221 4.320 0.000 0.000 0.218 340 A C 2.090 179.640 177.584 -0.057 0.000 1.169 340 A CA 1.390 53.394 52.037 -0.056 0.000 0.635 340 A CB -0.317 18.604 19.000 -0.132 0.000 0.810 340 A HN 0.307 nan 8.150 nan 0.000 0.445 341 V N 0.130 120.012 119.914 -0.054 0.000 2.446 341 V HA -0.142 3.978 4.120 0.000 0.000 0.244 341 V C 1.945 178.021 176.094 -0.030 0.000 1.039 341 V CA 1.934 64.204 62.300 -0.050 0.000 1.045 341 V CB -0.722 31.072 31.823 -0.048 0.000 0.681 341 V HN 0.429 nan 8.190 nan 0.000 0.459 342 D N 0.131 120.523 120.400 -0.013 0.000 2.218 342 D HA -0.133 4.507 4.640 0.000 0.000 0.204 342 D C 2.222 178.521 176.300 -0.002 0.000 0.976 342 D CA 1.579 55.578 54.000 -0.002 0.000 0.853 342 D CB -0.241 40.568 40.800 0.014 0.000 0.939 342 D HN 0.355 nan 8.370 nan 0.000 0.481 343 T N -0.367 114.185 114.554 -0.003 0.000 2.857 343 T HA -0.055 4.295 4.350 0.000 0.000 0.266 343 T C 2.138 176.829 174.700 -0.015 0.000 1.048 343 T CA 0.548 62.647 62.100 -0.002 0.000 1.139 343 T CB -0.083 68.787 68.868 0.002 0.000 0.874 343 T HN -0.007 nan 8.240 nan 0.000 0.455 344 V N 1.469 121.365 119.914 -0.029 0.000 2.453 344 V HA -0.020 4.101 4.120 0.000 0.000 0.247 344 V C 2.409 178.485 176.094 -0.029 0.000 1.048 344 V CA 1.238 63.515 62.300 -0.038 0.000 1.049 344 V CB -0.596 31.191 31.823 -0.059 0.000 0.672 344 V HN 0.431 nan 8.190 nan 0.000 0.457 345 L N 0.175 121.383 121.223 -0.025 0.000 2.141 345 L HA -0.092 4.248 4.340 0.000 0.000 0.209 345 L C 2.687 179.549 176.870 -0.013 0.000 1.094 345 L CA 1.329 56.157 54.840 -0.020 0.000 0.763 345 L CB -0.726 41.323 42.059 -0.017 0.000 0.908 345 L HN 0.357 nan 8.230 nan 0.000 0.437 346 A N 0.188 123.002 122.820 -0.010 0.000 1.930 346 A HA -0.218 4.102 4.320 0.000 0.000 0.217 346 A C 2.304 179.885 177.584 -0.006 0.000 1.175 346 A CA 1.735 53.769 52.037 -0.005 0.000 0.627 346 A CB -0.294 18.706 19.000 -0.000 0.000 0.815 346 A HN 0.204 nan 8.150 nan 0.000 0.443 347 K N 0.513 120.907 120.400 -0.009 0.000 2.097 347 K HA -0.033 4.287 4.320 0.000 0.000 0.205 347 K C 1.750 178.343 176.600 -0.011 0.000 1.050 347 K CA 1.705 57.986 56.287 -0.009 0.000 0.938 347 K CB -0.247 32.245 32.500 -0.012 0.000 0.718 347 K HN 0.459 nan 8.250 nan 0.000 0.442 348 K N -0.305 120.087 120.400 -0.015 0.000 2.211 348 K HA -0.093 4.227 4.320 0.000 0.000 0.203 348 K C 2.046 178.640 176.600 -0.011 0.000 1.050 348 K CA 0.963 57.241 56.287 -0.015 0.000 0.945 348 K CB -0.029 32.459 32.500 -0.019 0.000 0.732 348 K HN -0.031 nan 8.250 nan 0.000 0.451 349 R N 1.107 121.602 120.500 -0.009 0.000 2.153 349 R HA -0.019 4.321 4.340 0.000 0.000 0.218 349 R C 1.685 177.982 176.300 -0.004 0.000 1.072 349 R CA 0.985 57.081 56.100 -0.006 0.000 0.990 349 R CB -0.429 29.868 30.300 -0.005 0.000 0.889 349 R HN -0.070 nan 8.270 nan 0.000 0.452 350 V N 0.962 120.873 119.914 -0.004 0.000 2.488 350 V HA -0.135 3.986 4.120 0.000 0.000 0.246 350 V C 1.330 177.422 176.094 -0.003 0.000 1.046 350 V CA 2.009 64.307 62.300 -0.003 0.000 1.053 350 V CB -0.379 31.443 31.823 -0.002 0.000 0.679 350 V HN 0.285 nan 8.190 nan 0.000 0.458 351 D N -0.162 120.235 120.400 -0.005 0.000 2.224 351 D HA -0.086 4.554 4.640 0.000 0.000 0.205 351 D C 2.400 178.699 176.300 -0.002 0.000 0.965 351 D CA 1.184 55.181 54.000 -0.005 0.000 0.852 351 D CB -0.057 40.737 40.800 -0.010 0.000 0.947 351 D HN 0.326 nan 8.370 nan 0.000 0.494 352 S N 0.348 116.047 115.700 -0.002 0.000 2.356 352 S HA -0.050 4.421 4.470 0.000 0.000 0.223 352 S C 1.939 176.541 174.600 0.002 0.000 1.032 352 S CA 0.669 58.870 58.200 0.002 0.000 1.005 352 S CB -0.046 63.153 63.200 -0.001 0.000 0.867 352 S HN 0.264 nan 8.310 nan 0.000 0.449 353 L N 0.640 121.863 121.223 -0.000 0.000 2.592 353 L HA 0.167 4.507 4.340 0.000 0.000 0.227 353 L C 1.765 178.635 176.870 -0.001 0.000 1.127 353 L CA 0.353 55.193 54.840 -0.001 0.000 0.884 353 L CB -0.107 41.952 42.059 -0.002 0.000 1.065 353 L HN 0.303 nan 8.230 nan 0.000 0.457 354 Q N -0.915 118.886 119.800 0.000 0.000 2.254 354 Q HA 0.289 4.629 4.340 0.000 0.000 0.259 354 Q C 0.269 176.270 176.000 0.001 0.000 0.815 354 Q CA -0.076 55.727 55.803 -0.000 0.000 0.961 354 Q CB 1.239 29.977 28.738 -0.001 0.000 1.140 354 Q HN 0.347 nan 8.270 nan 0.000 0.502 355 L N 2.449 123.673 121.223 0.002 0.000 2.375 355 L HA 0.288 4.628 4.340 0.000 0.000 0.271 355 L C 0.756 177.631 176.870 0.008 0.000 1.107 355 L CA -0.535 54.306 54.840 0.002 0.000 0.806 355 L CB 0.984 43.041 42.059 -0.004 0.000 1.146 355 L HN 0.067 nan 8.230 nan 0.000 0.447 356 T N -1.345 113.214 114.554 0.008 0.000 2.828 356 T HA 0.203 4.553 4.350 0.000 0.000 0.290 356 T C 1.126 175.846 174.700 0.034 0.000 1.019 356 T CA -0.556 61.553 62.100 0.015 0.000 1.031 356 T CB 0.959 69.833 68.868 0.010 0.000 1.001 356 T HN 0.539 nan 8.240 nan 0.000 0.531 357 R N 0.265 120.805 120.500 0.066 0.000 2.096 357 R HA -0.098 4.242 4.340 0.000 0.000 0.235 357 R C 2.501 178.858 176.300 0.096 0.000 1.127 357 R CA 1.639 57.832 56.100 0.155 0.000 0.968 357 R CB -0.282 30.129 30.300 0.186 0.000 0.861 357 R HN 0.848 nan 8.270 nan 0.000 0.440 358 E N 1.056 121.281 120.200 0.041 0.000 2.051 358 E HA -0.234 4.116 4.350 0.000 0.000 0.192 358 E C 1.955 178.506 176.600 -0.081 0.000 0.991 358 E CA 1.272 57.657 56.400 -0.025 0.000 0.799 358 E CB 0.147 29.851 29.700 0.007 0.000 0.748 358 E HN 0.387 nan 8.360 nan 0.000 0.449 359 Q N -0.219 119.556 119.800 -0.043 0.000 2.135 359 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 359 Q C 2.246 178.190 176.000 -0.094 0.000 0.981 359 Q CA 1.598 57.371 55.803 -0.050 0.000 0.856 359 Q CB -0.155 28.570 28.738 -0.022 0.000 0.902 359 Q HN 0.390 nan 8.270 nan 0.000 0.425 360 M N 0.313 119.851 119.600 -0.104 0.000 2.065 360 M HA -0.192 4.289 4.480 0.000 0.000 0.259 360 M C 2.245 178.333 176.300 -0.353 0.000 1.069 360 M CA 1.407 56.600 55.300 -0.178 0.000 1.110 360 M CB -0.312 32.214 32.600 -0.123 0.000 1.328 360 M HN 0.275 nan 8.290 nan 0.000 0.405 361 L N -0.296 120.640 121.223 -0.478 0.000 2.127 361 L HA -0.229 4.111 4.340 0.000 0.000 0.211 361 L C 2.172 178.693 176.870 -0.583 0.000 1.089 361 L CA 1.487 55.930 54.840 -0.662 0.000 0.757 361 L CB -0.478 41.206 42.059 -0.626 0.000 0.899 361 L HN 0.401 nan 8.230 nan 0.000 0.434 362 T N -0.563 113.778 114.554 -0.355 0.000 2.857 362 T HA -0.096 4.254 4.350 0.000 0.000 0.266 362 T C 1.605 176.281 174.700 -0.040 0.000 1.048 362 T CA 1.082 63.070 62.100 -0.187 0.000 1.139 362 T CB -0.176 68.653 68.868 -0.066 0.000 0.874 362 T HN 0.364 nan 8.240 nan 0.000 0.455 363 N N 1.294 119.952 118.700 -0.069 0.000 2.120 363 N HA -0.079 4.661 4.740 0.000 0.000 0.188 363 N C 1.986 177.501 175.510 0.008 0.000 1.024 363 N CA 0.956 53.994 53.050 -0.020 0.000 0.852 363 N CB -0.342 38.117 38.487 -0.046 0.000 1.003 363 N HN 0.205 nan 8.380 nan 0.000 0.424 364 R N 0.621 121.097 120.500 -0.041 0.000 2.083 364 R HA -0.033 4.307 4.340 0.000 0.000 0.237 364 R C 1.864 178.300 176.300 0.227 0.000 1.137 364 R CA 1.184 57.303 56.100 0.031 0.000 0.951 364 R CB -0.857 29.405 30.300 -0.064 0.000 0.851 364 R HN 0.074 nan 8.270 nan 0.000 0.434 365 F N 1.188 121.119 119.950 -0.031 0.000 2.126 365 F HA -0.139 4.388 4.527 0.000 0.000 0.299 365 F C 2.095 177.915 175.800 0.034 0.000 1.096 365 F CA 1.204 59.218 58.000 0.022 0.000 1.255 365 F CB -1.005 38.041 39.000 0.077 0.000 0.997 365 F HN 0.144 nan 8.300 nan 0.000 0.479 366 N N 0.437 119.279 118.700 0.236 0.000 2.104 366 N HA -0.180 4.561 4.740 0.000 0.000 0.190 366 N C 1.562 177.134 175.510 0.104 0.000 1.024 366 N CA 1.550 54.690 53.050 0.149 0.000 0.853 366 N CB -0.507 38.048 38.487 0.112 0.000 1.008 366 N HN 0.330 nan 8.380 nan 0.000 0.424 367 D N 1.132 121.583 120.400 0.084 0.000 2.084 367 D HA -0.090 4.550 4.640 0.000 0.000 0.194 367 D C 2.236 178.556 176.300 0.033 0.000 0.990 367 D CA 0.611 54.640 54.000 0.049 0.000 0.826 367 D CB -0.239 40.580 40.800 0.031 0.000 0.971 367 D HN 0.214 nan 8.370 nan 0.000 0.453 368 L N 0.770 122.009 121.223 0.027 0.000 2.081 368 L HA -0.185 4.155 4.340 0.000 0.000 0.212 368 L C 2.719 179.561 176.870 -0.047 0.000 1.080 368 L CA 0.677 55.500 54.840 -0.029 0.000 0.754 368 L CB -0.420 41.602 42.059 -0.063 0.000 0.893 368 L HN 0.074 nan 8.230 nan 0.000 0.433 369 L N -0.589 120.628 121.223 -0.010 0.000 2.017 369 L HA -0.243 4.097 4.340 0.000 0.000 0.208 369 L C 2.361 179.294 176.870 0.106 0.000 1.073 369 L CA 1.229 56.085 54.840 0.026 0.000 0.745 369 L CB -0.674 41.444 42.059 0.099 0.000 0.894 369 L HN 0.327 nan 8.230 nan 0.000 0.432 370 D N 0.012 120.466 120.400 0.090 0.000 2.149 370 D HA -0.229 4.411 4.640 0.000 0.000 0.194 370 D C 2.272 178.611 176.300 0.065 0.000 1.001 370 D CA 1.417 55.469 54.000 0.088 0.000 0.849 370 D CB -0.127 40.710 40.800 0.061 0.000 0.939 370 D HN 0.340 nan 8.370 nan 0.000 0.449 371 R N -0.143 120.364 120.500 0.011 0.000 2.066 371 R HA -0.027 4.313 4.340 0.000 0.000 0.232 371 R C 2.627 178.882 176.300 -0.076 0.000 1.131 371 R CA 0.936 57.008 56.100 -0.047 0.000 0.955 371 R CB -0.300 29.938 30.300 -0.102 0.000 0.851 371 R HN 0.221 nan 8.270 nan 0.000 0.432 372 M N 0.845 120.416 119.600 -0.048 0.000 2.082 372 M HA -0.220 4.260 4.480 0.000 0.000 0.258 372 M C 1.520 178.025 176.300 0.342 0.000 1.069 372 M CA 1.580 56.905 55.300 0.042 0.000 1.102 372 M CB -0.352 32.264 32.600 0.027 0.000 1.336 372 M HN 0.048 nan 8.290 nan 0.000 0.404 373 D N 0.528 121.162 120.400 0.389 0.000 2.133 373 D HA -0.148 4.492 4.640 0.000 0.000 0.195 373 D C 1.880 178.291 176.300 0.185 0.000 0.997 373 D CA 1.453 55.652 54.000 0.332 0.000 0.840 373 D CB -0.334 40.600 40.800 0.223 0.000 0.947 373 D HN 0.434 nan 8.370 nan 0.000 0.452 374 I N 0.093 120.721 120.570 0.096 0.000 2.235 374 I HA -0.191 3.979 4.170 0.000 0.000 0.241 374 I C 2.537 178.629 176.117 -0.042 0.000 1.085 374 I CA 0.588 61.916 61.300 0.046 0.000 1.378 374 I CB -0.223 37.796 38.000 0.032 0.000 1.076 374 I HN -0.099 nan 8.210 nan 0.000 0.415 375 M N 0.181 119.651 119.600 -0.217 0.000 2.082 375 M HA -0.230 4.250 4.480 0.000 0.000 0.258 375 M C 1.771 177.829 176.300 -0.403 0.000 1.069 375 M CA 2.183 57.206 55.300 -0.460 0.000 1.102 375 M CB -0.387 31.606 32.600 -1.012 0.000 1.336 375 M HN 0.118 nan 8.290 nan 0.000 0.404 376 F N -0.287 119.692 119.950 0.048 0.000 2.765 376 F HA 0.288 4.815 4.527 0.000 0.000 0.302 376 F C 1.709 177.564 175.800 0.091 0.000 1.111 376 F CA -0.493 57.568 58.000 0.102 0.000 1.359 376 F CB -1.300 37.838 39.000 0.230 0.000 1.097 376 F HN -0.022 nan 8.300 nan 0.000 0.577 377 G N 0.022 108.931 108.800 0.181 0.000 2.611 377 G HA2 0.186 4.146 3.960 0.000 0.000 0.273 377 G HA3 0.186 4.146 3.960 0.000 0.000 0.273 377 G C 1.077 176.032 174.900 0.093 0.000 1.305 377 G CA 0.235 45.408 45.100 0.121 0.000 1.010 377 G HN 0.243 nan 8.290 nan 0.000 0.509 378 S N -2.070 113.667 115.700 0.060 0.000 2.515 378 S HA -0.039 4.431 4.470 0.000 0.000 0.231 378 S C 1.702 176.327 174.600 0.042 0.000 0.987 378 S CA 1.577 59.803 58.200 0.043 0.000 0.936 378 S CB 0.004 63.216 63.200 0.019 0.000 0.766 378 S HN 0.417 nan 8.310 nan 0.000 0.528 379 T N 1.015 115.601 114.554 0.052 0.000 3.023 379 T HA 0.336 4.687 4.350 0.000 0.000 0.249 379 T C 1.139 175.872 174.700 0.055 0.000 1.050 379 T CA 0.415 62.548 62.100 0.056 0.000 1.088 379 T CB -0.177 68.742 68.868 0.084 0.000 0.946 379 T HN 0.584 nan 8.240 nan 0.000 0.480 380 G N 1.261 110.089 108.800 0.048 0.000 2.684 380 G HA2 0.309 4.269 3.960 0.000 0.000 0.255 380 G HA3 0.309 4.269 3.960 0.000 0.000 0.255 380 G C 0.795 175.712 174.900 0.028 0.000 1.219 380 G CA 0.098 45.207 45.100 0.014 0.000 0.901 380 G HN 0.352 nan 8.290 nan 0.000 0.548 381 S N -1.366 114.342 115.700 0.014 0.000 2.559 381 S HA 0.512 4.982 4.470 0.000 0.000 0.226 381 S C 1.002 175.651 174.600 0.081 0.000 1.000 381 S CA 0.431 58.660 58.200 0.048 0.000 0.948 381 S CB 0.331 63.559 63.200 0.047 0.000 0.870 381 S HN 1.041 nan 8.310 nan 0.000 0.497 382 A N 2.082 124.928 122.820 0.043 0.000 2.462 382 A HA 0.411 4.731 4.320 0.000 0.000 0.243 382 A C -0.055 177.738 177.584 0.348 0.000 1.076 382 A CA -0.155 51.965 52.037 0.139 0.000 0.773 382 A CB 0.081 18.893 19.000 -0.313 0.000 1.010 382 A HN 0.325 nan 8.150 nan 0.000 0.493 383 D N 2.661 123.328 120.400 0.446 0.000 2.412 383 D HA 0.150 4.790 4.640 0.000 0.000 0.224 383 D C 0.932 177.548 176.300 0.526 0.000 1.093 383 D CA -0.326 53.895 54.000 0.367 0.000 0.850 383 D CB 0.763 41.669 40.800 0.176 0.000 1.046 383 D HN 0.490 nan 8.370 nan 0.000 0.507 384 I N 3.430 124.252 120.570 0.419 0.000 2.454 384 I HA -0.213 3.957 4.170 0.000 0.000 0.254 384 I C 1.698 177.953 176.117 0.231 0.000 1.156 384 I CA 1.049 62.461 61.300 0.186 0.000 1.433 384 I CB 0.324 38.300 38.000 -0.040 0.000 1.082 384 I HN 0.444 nan 8.210 nan 0.000 0.432 385 E N 0.436 120.808 120.200 0.286 0.000 2.110 385 E HA -0.264 4.087 4.350 0.000 0.000 0.193 385 E C 1.926 178.554 176.600 0.047 0.000 0.988 385 E CA 1.360 57.876 56.400 0.194 0.000 0.804 385 E CB -0.083 29.738 29.700 0.202 0.000 0.745 385 E HN 0.635 nan 8.360 nan 0.000 0.458 386 E N -0.423 119.807 120.200 0.051 0.000 2.152 386 E HA -0.155 4.195 4.350 0.000 0.000 0.192 386 E C 1.545 178.202 176.600 0.095 0.000 0.983 386 E CA 0.651 57.041 56.400 -0.017 0.000 0.818 386 E CB -0.048 29.510 29.700 -0.237 0.000 0.758 386 E HN 0.343 nan 8.360 nan 0.000 0.467 387 W N -0.327 121.043 121.300 0.117 0.000 2.905 387 W HA 0.062 4.722 4.660 0.000 0.000 0.251 387 W C 1.875 178.376 176.519 -0.030 0.000 1.305 387 W CA 0.297 57.707 57.345 0.108 0.000 1.465 387 W CB 0.233 29.820 29.460 0.211 0.000 1.122 387 W HN 0.043 nan 8.180 nan 0.000 0.659 388 M N -0.883 118.713 119.600 -0.007 0.000 2.510 388 M HA 0.194 4.674 4.480 0.000 0.000 0.256 388 M C 1.980 178.232 176.300 -0.080 0.000 1.132 388 M CA 0.724 55.880 55.300 -0.240 0.000 1.105 388 M CB -0.918 31.216 32.600 -0.777 0.000 1.375 388 M HN 0.031 nan 8.290 nan 0.000 0.477 389 A N -0.199 122.639 122.820 0.030 0.000 2.016 389 A HA 0.174 4.494 4.320 0.000 0.000 0.217 389 A C 2.220 179.881 177.584 0.128 0.000 1.162 389 A CA 1.477 53.587 52.037 0.122 0.000 0.662 389 A CB -0.916 18.274 19.000 0.317 0.000 0.812 389 A HN 0.469 nan 8.150 nan 0.000 0.450 390 G N -0.354 108.495 108.800 0.082 0.000 2.394 390 G HA2 -0.045 3.915 3.960 0.000 0.000 0.215 390 G HA3 -0.045 3.915 3.960 0.000 0.000 0.215 390 G C 1.455 176.472 174.900 0.194 0.000 1.165 390 G CA 1.166 46.306 45.100 0.067 0.000 0.784 390 G HN 0.267 nan 8.290 nan 0.000 0.535 391 V N 1.709 121.733 119.914 0.184 0.000 2.295 391 V HA -0.142 3.978 4.120 0.000 0.000 0.246 391 V C 3.331 179.643 176.094 0.364 0.000 1.049 391 V CA 2.016 64.471 62.300 0.259 0.000 1.024 391 V CB -0.958 30.965 31.823 0.167 0.000 0.648 391 V HN 0.459 nan 8.190 nan 0.000 0.447 392 A N -0.876 122.137 122.820 0.322 0.000 1.883 392 A HA -0.295 4.025 4.320 0.000 0.000 0.217 392 A C 1.966 179.678 177.584 0.213 0.000 1.186 392 A CA 2.154 54.313 52.037 0.205 0.000 0.624 392 A CB -0.963 18.013 19.000 -0.040 0.000 0.822 392 A HN 0.712 nan 8.150 nan 0.000 0.444 393 W N 0.435 121.768 121.300 0.055 0.000 2.353 393 W HA -0.151 4.509 4.660 0.000 0.000 0.319 393 W C 1.888 178.445 176.519 0.063 0.000 1.207 393 W CA 1.946 59.308 57.345 0.029 0.000 1.291 393 W CB -0.452 28.986 29.460 -0.037 0.000 1.159 393 W HN 0.249 nan 8.180 nan 0.000 0.478 394 L N -0.396 121.076 121.223 0.416 0.000 2.129 394 L HA -0.307 4.033 4.340 0.000 0.000 0.212 394 L C 2.574 179.480 176.870 0.060 0.000 1.087 394 L CA 1.511 56.498 54.840 0.245 0.000 0.757 394 L CB -0.962 41.276 42.059 0.297 0.000 0.896 394 L HN 0.194 nan 8.230 nan 0.000 0.434 395 H N -1.589 117.515 119.070 0.057 0.000 2.556 395 H HA -0.022 4.534 4.556 0.000 0.000 0.268 395 H C 1.522 176.816 175.328 -0.056 0.000 0.996 395 H CA 0.716 56.786 56.048 0.038 0.000 1.157 395 H CB 0.396 30.281 29.762 0.205 0.000 1.355 395 H HN 0.393 nan 8.280 nan 0.000 0.597 396 C N -0.077 119.157 119.300 -0.111 0.000 3.038 396 C HA 0.083 4.543 4.460 0.000 0.000 0.279 396 C C 2.352 177.152 174.990 -0.317 0.000 1.276 396 C CA -0.410 58.505 59.018 -0.172 0.000 1.697 396 C CB -0.519 27.123 27.740 -0.165 0.000 2.032 396 C HN 0.404 nan 8.230 nan 0.000 0.636 397 L N 0.083 121.052 121.223 -0.423 0.000 2.240 397 L HA 0.284 4.625 4.340 0.000 0.000 0.211 397 L C 0.063 176.760 176.870 -0.288 0.000 1.106 397 L CA 2.013 56.604 54.840 -0.414 0.000 0.793 397 L CB -0.004 41.846 42.059 -0.350 0.000 0.927 397 L HN 0.105 nan 8.230 nan 0.000 0.446 398 L N -1.405 119.655 121.223 -0.271 0.000 2.465 398 L HA 0.513 4.853 4.340 0.000 0.000 0.257 398 L C -2.456 174.261 176.870 -0.256 0.000 0.988 398 L CA -1.468 53.200 54.840 -0.287 0.000 0.827 398 L CB 1.453 43.328 42.059 -0.306 0.000 1.397 398 L HN -0.232 nan 8.230 nan 0.000 0.410 399 P HA 0.273 nan 4.420 nan 0.000 0.276 399 P C -0.861 176.335 177.300 -0.174 0.000 1.235 399 P CA -0.313 62.688 63.100 -0.164 0.000 0.772 399 P CB 0.362 31.987 31.700 -0.126 0.000 0.871 400 K N 1.246 121.542 120.400 -0.173 0.000 3.148 400 K HA -0.245 4.075 4.320 0.000 0.000 0.267 400 K C 0.794 177.270 176.600 -0.206 0.000 0.996 400 K CA 0.100 56.296 56.287 -0.151 0.000 0.737 400 K CB -1.379 31.089 32.500 -0.054 0.000 1.308 400 K HN 0.393 nan 8.250 nan 0.000 0.470 401 M N 1.810 121.168 119.600 -0.403 0.000 2.149 401 M HA -0.191 4.289 4.480 0.000 0.000 0.261 401 M C 1.805 178.015 176.300 -0.149 0.000 1.064 401 M CA 2.418 57.537 55.300 -0.301 0.000 1.102 401 M CB -0.119 32.233 32.600 -0.413 0.000 1.369 401 M HN 0.404 nan 8.290 nan 0.000 0.408 402 D N -1.907 118.373 120.400 -0.200 0.000 2.178 402 D HA -0.110 4.530 4.640 0.000 0.000 0.202 402 D C 1.453 177.797 176.300 0.073 0.000 0.974 402 D CA 1.592 55.565 54.000 -0.046 0.000 0.841 402 D CB -0.415 40.281 40.800 -0.174 0.000 0.953 402 D HN 0.429 nan 8.370 nan 0.000 0.478 403 S N 0.282 116.015 115.700 0.055 0.000 2.414 403 S HA -0.019 4.451 4.470 0.000 0.000 0.227 403 S C 2.327 177.056 174.600 0.216 0.000 1.022 403 S CA 0.169 58.465 58.200 0.159 0.000 0.958 403 S CB 0.126 63.388 63.200 0.103 0.000 0.797 403 S HN 0.156 nan 8.310 nan 0.000 0.493 404 V N 1.578 121.580 119.914 0.146 0.000 2.307 404 V HA -0.116 4.004 4.120 0.000 0.000 0.245 404 V C 2.343 178.621 176.094 0.307 0.000 1.045 404 V CA 1.343 63.779 62.300 0.227 0.000 1.024 404 V CB -0.664 31.237 31.823 0.130 0.000 0.651 404 V HN 0.328 nan 8.190 nan 0.000 0.449 405 V N -0.642 119.403 119.914 0.218 0.000 2.295 405 V HA -0.309 3.811 4.120 0.000 0.000 0.246 405 V C 2.243 178.494 176.094 0.262 0.000 1.049 405 V CA 2.569 65.003 62.300 0.224 0.000 1.024 405 V CB -0.836 31.097 31.823 0.183 0.000 0.648 405 V HN 0.673 nan 8.190 nan 0.000 0.447 406 Y N 1.628 122.001 120.300 0.122 0.000 2.081 406 Y HA -0.290 4.260 4.550 0.000 0.000 0.280 406 Y C 2.419 178.362 175.900 0.072 0.000 1.163 406 Y CA 2.064 60.209 58.100 0.074 0.000 1.135 406 Y CB -0.689 37.801 38.460 0.050 0.000 0.970 406 Y HN 0.346 nan 8.280 nan 0.000 0.498 407 D N -0.149 120.249 120.400 -0.004 0.000 2.106 407 D HA -0.255 4.385 4.640 0.000 0.000 0.191 407 D C 2.137 178.415 176.300 -0.037 0.000 0.997 407 D CA 1.830 55.797 54.000 -0.054 0.000 0.834 407 D CB -1.019 39.941 40.800 0.267 0.000 0.956 407 D HN 0.420 nan 8.370 nan 0.000 0.448 408 F N 1.742 121.613 119.950 -0.132 0.000 2.085 408 F HA -0.260 4.267 4.527 0.000 0.000 0.299 408 F C 2.282 177.816 175.800 -0.443 0.000 1.096 408 F CA 1.370 58.970 58.000 -0.666 0.000 1.227 408 F CB -0.542 38.036 39.000 -0.704 0.000 0.983 408 F HN -0.084 nan 8.300 nan 0.000 0.482 409 L N -0.219 120.856 121.223 -0.246 0.000 1.989 409 L HA -0.277 4.063 4.340 0.000 0.000 0.211 409 L C 2.655 179.261 176.870 -0.441 0.000 1.071 409 L CA 1.546 56.215 54.840 -0.284 0.000 0.749 409 L CB -0.884 41.112 42.059 -0.105 0.000 0.890 409 L HN 0.018 nan 8.230 nan 0.000 0.431 410 K N -0.347 119.702 120.400 -0.584 0.000 2.074 410 K HA -0.224 4.096 4.320 0.000 0.000 0.209 410 K C 2.225 178.349 176.600 -0.792 0.000 1.048 410 K CA 1.586 57.355 56.287 -0.864 0.000 0.926 410 K CB -1.208 30.696 32.500 -0.992 0.000 0.713 410 K HN 0.400 nan 8.250 nan 0.000 0.444 411 C N 1.112 120.093 119.300 -0.530 0.000 2.413 411 C HA -0.152 4.308 4.460 0.000 0.000 0.278 411 C C 2.724 177.450 174.990 -0.441 0.000 1.224 411 C CA 0.968 59.761 59.018 -0.375 0.000 1.732 411 C CB -0.712 26.849 27.740 -0.299 0.000 2.050 411 C HN 0.425 nan 8.230 nan 0.000 0.463 412 M N 0.233 119.436 119.600 -0.661 0.000 2.108 412 M HA -0.092 4.388 4.480 0.000 0.000 0.261 412 M C 2.113 178.159 176.300 -0.424 0.000 1.066 412 M CA 1.483 56.385 55.300 -0.663 0.000 1.107 412 M CB -1.602 30.524 32.600 -0.791 0.000 1.356 412 M HN 0.336 nan 8.290 nan 0.000 0.406 413 V N -0.934 118.849 119.914 -0.217 0.000 2.379 413 V HA -0.245 3.875 4.120 0.000 0.000 0.245 413 V C 2.266 178.428 176.094 0.113 0.000 1.044 413 V CA 1.382 63.685 62.300 0.004 0.000 1.036 413 V CB -0.809 31.043 31.823 0.048 0.000 0.664 413 V HN 0.263 nan 8.190 nan 0.000 0.453 414 Y N -0.174 120.040 120.300 -0.143 0.000 2.421 414 Y HA 0.007 4.557 4.550 0.000 0.000 0.292 414 Y C 1.569 177.403 175.900 -0.110 0.000 1.136 414 Y CA 0.043 58.081 58.100 -0.104 0.000 1.255 414 Y CB -1.448 36.962 38.460 -0.083 0.000 0.991 414 Y HN 0.444 nan 8.280 nan 0.000 0.552 415 N N 0.851 119.546 118.700 -0.008 0.000 2.722 415 N HA -0.238 4.502 4.740 0.000 0.000 0.274 415 N C -0.877 174.628 175.510 -0.009 0.000 0.987 415 N CA -0.180 52.825 53.050 -0.074 0.000 0.817 415 N CB -0.951 37.459 38.487 -0.128 0.000 0.921 415 N HN 0.227 nan 8.380 nan 0.000 0.565 416 I N 1.829 122.417 120.570 0.030 0.000 2.353 416 I HA 0.274 4.444 4.170 0.000 0.000 0.293 416 I C -1.897 174.248 176.117 0.046 0.000 0.992 416 I CA -2.213 59.111 61.300 0.040 0.000 1.268 416 I CB 1.433 39.472 38.000 0.065 0.000 1.387 416 I HN 0.125 nan 8.210 nan 0.000 0.478 417 P HA -0.137 nan 4.420 nan 0.000 0.259 417 P C -0.221 177.110 177.300 0.053 0.000 1.155 417 P CA 0.671 63.796 63.100 0.042 0.000 0.759 417 P CB 0.139 31.853 31.700 0.023 0.000 0.753 418 K N 0.883 121.323 120.400 0.067 0.000 3.472 418 K HA -0.240 4.080 4.320 0.000 0.000 0.315 418 K C -0.033 176.625 176.600 0.097 0.000 1.320 418 K CA 1.274 57.601 56.287 0.065 0.000 0.962 418 K CB -1.202 31.318 32.500 0.032 0.000 1.251 418 K HN 0.555 nan 8.250 nan 0.000 0.443 419 K N 0.370 120.840 120.400 0.116 0.000 3.123 419 K HA 0.171 4.491 4.320 0.000 0.000 0.209 419 K C 0.360 177.054 176.600 0.156 0.000 1.132 419 K CA -0.279 56.094 56.287 0.144 0.000 0.992 419 K CB 0.632 33.201 32.500 0.116 0.000 0.773 419 K HN 0.202 nan 8.250 nan 0.000 0.458 420 R N -0.709 119.895 120.500 0.173 0.000 2.531 420 R HA 0.209 4.549 4.340 0.000 0.000 0.316 420 R C -0.490 175.766 176.300 -0.073 0.000 0.955 420 R CA -0.374 55.743 56.100 0.029 0.000 1.120 420 R CB 0.272 30.552 30.300 -0.035 0.000 1.361 420 R HN -0.014 nan 8.270 nan 0.000 0.534 421 Y N 0.331 120.822 120.300 0.318 0.000 2.350 421 Y HA 0.368 4.919 4.550 0.000 0.000 0.338 421 Y C -0.770 175.608 175.900 0.796 0.000 0.961 421 Y CA -1.080 57.306 58.100 0.478 0.000 1.100 421 Y CB 1.249 39.944 38.460 0.392 0.000 1.179 421 Y HN -0.052 nan 8.280 nan 0.000 0.454 422 W N 4.633 126.168 121.300 0.392 0.000 2.570 422 W HA 0.601 5.261 4.660 0.000 0.000 0.337 422 W C -1.177 175.438 176.519 0.160 0.000 1.067 422 W CA -1.391 56.146 57.345 0.321 0.000 1.229 422 W CB 1.291 30.940 29.460 0.315 0.000 1.355 422 W HN 0.246 nan 8.180 nan 0.000 0.555 423 L N 3.914 125.268 121.223 0.218 0.000 2.316 423 L HA 0.534 4.874 4.340 0.000 0.000 0.280 423 L C -1.472 175.596 176.870 0.331 0.000 1.006 423 L CA -0.468 54.293 54.840 -0.132 0.000 0.836 423 L CB 0.169 41.832 42.059 -0.661 0.000 1.221 423 L HN 0.086 nan 8.230 nan 0.000 0.418 424 F N 4.756 124.740 119.950 0.057 0.000 2.335 424 F HA 0.449 4.977 4.527 0.000 0.000 0.365 424 F C 0.398 176.246 175.800 0.080 0.000 1.122 424 F CA -0.740 57.355 58.000 0.158 0.000 1.151 424 F CB 0.685 39.722 39.000 0.062 0.000 1.282 424 F HN 0.410 nan 8.300 nan 0.000 0.513 425 K N 2.041 122.614 120.400 0.289 0.000 2.274 425 K HA 0.749 5.069 4.320 0.000 0.000 0.262 425 K C -0.106 176.610 176.600 0.194 0.000 0.961 425 K CA -0.441 55.948 56.287 0.170 0.000 0.833 425 K CB 1.556 34.112 32.500 0.093 0.000 1.102 425 K HN 0.834 nan 8.250 nan 0.000 0.436 426 G N 3.707 112.588 108.800 0.136 0.000 2.523 426 G HA2 0.290 4.250 3.960 0.000 0.000 0.291 426 G HA3 0.290 4.250 3.960 0.000 0.000 0.291 426 G C -3.115 171.821 174.900 0.060 0.000 1.450 426 G CA -0.984 44.187 45.100 0.118 0.000 0.790 426 G HN 0.296 nan 8.290 nan 0.000 0.496 427 P HA 0.292 nan 4.420 nan 0.000 0.273 427 P C 0.000 177.305 177.300 0.007 0.000 1.372 427 P CA -0.046 63.060 63.100 0.010 0.000 0.736 427 P CB 0.449 32.148 31.700 -0.001 0.000 1.539 428 I N -1.434 119.133 120.570 -0.004 0.000 2.730 428 I HA 0.222 4.392 4.170 0.000 0.000 0.298 428 I C -0.882 175.226 176.117 -0.015 0.000 1.089 428 I CA -0.540 60.755 61.300 -0.009 0.000 1.041 428 I CB 1.506 39.502 38.000 -0.007 0.000 1.235 428 I HN 0.310 nan 8.210 nan 0.000 0.423 429 D N 3.282 123.670 120.400 -0.020 0.000 2.800 429 D HA -0.176 4.464 4.640 0.000 0.000 0.232 429 D C 0.645 176.941 176.300 -0.006 0.000 1.137 429 D CA 1.300 55.288 54.000 -0.018 0.000 0.718 429 D CB -1.042 39.743 40.800 -0.025 0.000 1.084 429 D HN 0.568 nan 8.370 nan 0.000 0.432 430 S N -2.390 113.307 115.700 -0.005 0.000 2.523 430 S HA 0.510 4.981 4.470 0.000 0.000 0.217 430 S C 1.832 176.475 174.600 0.071 0.000 0.996 430 S CA 0.408 58.627 58.200 0.032 0.000 0.921 430 S CB 1.437 64.671 63.200 0.058 0.000 0.829 430 S HN 0.943 nan 8.310 nan 0.000 0.495 431 G N 2.972 111.763 108.800 -0.014 0.000 2.313 431 G HA2 -0.363 3.597 3.960 0.000 0.000 0.215 431 G HA3 -0.363 3.597 3.960 0.000 0.000 0.215 431 G C 0.981 175.621 174.900 -0.433 0.000 1.023 431 G CA 0.187 45.271 45.100 -0.028 0.000 0.626 431 G HN 0.581 nan 8.290 nan 0.000 0.503 432 K N -0.015 119.774 120.400 -1.020 0.000 2.059 432 K HA -0.100 4.220 4.320 0.000 0.000 0.212 432 K C 2.150 178.554 176.600 -0.328 0.000 1.050 432 K CA 2.172 57.746 56.287 -1.189 0.000 0.927 432 K CB -0.938 31.054 32.500 -0.847 0.000 0.714 432 K HN 0.303 nan 8.250 nan 0.000 0.447 433 T N 0.885 115.325 114.554 -0.189 0.000 2.708 433 T HA -0.129 4.221 4.350 0.000 0.000 0.266 433 T C 1.968 176.647 174.700 -0.036 0.000 1.037 433 T CA 1.995 64.057 62.100 -0.065 0.000 1.146 433 T CB -0.472 68.369 68.868 -0.046 0.000 0.865 433 T HN 0.413 nan 8.240 nan 0.000 0.435 434 T N 2.167 116.695 114.554 -0.043 0.000 2.674 434 T HA -0.051 4.300 4.350 0.000 0.000 0.265 434 T C 1.864 176.591 174.700 0.046 0.000 1.039 434 T CA 0.960 63.064 62.100 0.007 0.000 1.150 434 T CB -0.488 68.408 68.868 0.046 0.000 0.864 434 T HN 0.096 nan 8.240 nan 0.000 0.427 435 L N 1.272 122.524 121.223 0.048 0.000 2.083 435 L HA 0.077 4.417 4.340 0.000 0.000 0.209 435 L C 2.533 179.499 176.870 0.160 0.000 1.083 435 L CA 1.769 56.678 54.840 0.116 0.000 0.752 435 L CB -0.970 41.161 42.059 0.120 0.000 0.899 435 L HN 0.236 nan 8.230 nan 0.000 0.433 436 A N -0.940 121.989 122.820 0.183 0.000 1.969 436 A HA -0.006 4.315 4.320 0.000 0.000 0.218 436 A C 2.410 180.008 177.584 0.023 0.000 1.169 436 A CA 1.450 53.537 52.037 0.082 0.000 0.635 436 A CB -0.886 18.132 19.000 0.030 0.000 0.810 436 A HN 0.525 nan 8.150 nan 0.000 0.445 437 A N -0.110 122.732 122.820 0.036 0.000 1.897 437 A HA 0.251 4.571 4.320 0.000 0.000 0.215 437 A C 2.482 180.096 177.584 0.049 0.000 1.181 437 A CA 1.777 53.833 52.037 0.032 0.000 0.620 437 A CB -0.933 18.081 19.000 0.023 0.000 0.821 437 A HN 0.949 nan 8.150 nan 0.000 0.443 438 A N -0.241 122.617 122.820 0.064 0.000 1.898 438 A HA -0.008 4.312 4.320 0.000 0.000 0.216 438 A C 2.161 179.794 177.584 0.082 0.000 1.181 438 A CA 1.425 53.512 52.037 0.084 0.000 0.620 438 A CB -0.590 18.471 19.000 0.102 0.000 0.819 438 A HN 0.453 nan 8.150 nan 0.000 0.442 439 L N -0.513 120.742 121.223 0.054 0.000 2.093 439 L HA -0.139 4.201 4.340 0.000 0.000 0.208 439 L C 2.586 179.523 176.870 0.112 0.000 1.085 439 L CA 0.759 55.625 54.840 0.043 0.000 0.755 439 L CB -0.415 41.526 42.059 -0.197 0.000 0.904 439 L HN 0.439 nan 8.230 nan 0.000 0.435 440 L N 0.371 121.635 121.223 0.069 0.000 2.012 440 L HA -0.266 4.075 4.340 0.000 0.000 0.210 440 L C 2.363 179.286 176.870 0.089 0.000 1.073 440 L CA 2.163 57.049 54.840 0.077 0.000 0.748 440 L CB -0.460 41.621 42.059 0.037 0.000 0.891 440 L HN 0.419 nan 8.230 nan 0.000 0.431 441 E N -0.464 119.784 120.200 0.079 0.000 2.152 441 E HA -0.242 4.108 4.350 0.000 0.000 0.192 441 E C 2.242 178.897 176.600 0.091 0.000 0.983 441 E CA 0.758 57.203 56.400 0.074 0.000 0.818 441 E CB -0.027 29.715 29.700 0.070 0.000 0.758 441 E HN 0.417 nan 8.360 nan 0.000 0.467 442 L N 0.136 121.430 121.223 0.118 0.000 2.083 442 L HA -0.144 4.196 4.340 0.000 0.000 0.209 442 L C 1.863 178.867 176.870 0.223 0.000 1.083 442 L CA 1.623 56.554 54.840 0.151 0.000 0.752 442 L CB -0.168 41.993 42.059 0.170 0.000 0.899 442 L HN 0.297 nan 8.230 nan 0.000 0.433 443 C N -0.076 119.343 119.300 0.197 0.000 2.865 443 C HA 0.677 5.137 4.460 0.000 0.000 0.280 443 C C 1.205 176.213 174.990 0.030 0.000 1.255 443 C CA -0.073 59.026 59.018 0.134 0.000 1.705 443 C CB -1.399 26.539 27.740 0.330 0.000 2.080 443 C HN 0.839 nan 8.230 nan 0.000 0.591 444 G N -0.308 108.540 108.800 0.080 0.000 2.661 444 G HA2 0.452 4.412 3.960 0.000 0.000 0.685 444 G HA3 0.452 4.412 3.960 0.000 0.000 0.685 444 G C -0.249 174.714 174.900 0.104 0.000 1.298 444 G CA -0.548 44.583 45.100 0.052 0.000 0.855 444 G HN 1.788 nan 8.290 nan 0.000 0.560 445 G N -0.537 108.300 108.800 0.061 0.000 2.381 445 G HA2 0.514 4.474 3.960 0.000 0.000 0.672 445 G HA3 0.514 4.474 3.960 0.000 0.000 0.672 445 G C -1.081 173.813 174.900 -0.009 0.000 1.324 445 G CA 0.104 45.223 45.100 0.032 0.000 0.975 445 G HN 1.106 nan 8.290 nan 0.000 0.593 446 K N -0.318 120.051 120.400 -0.050 0.000 2.328 446 K HA 0.838 5.158 4.320 0.000 0.000 0.246 446 K C 0.313 176.861 176.600 -0.087 0.000 0.955 446 K CA -0.098 56.152 56.287 -0.062 0.000 0.817 446 K CB 2.154 34.610 32.500 -0.074 0.000 1.208 446 K HN 1.271 nan 8.250 nan 0.000 0.432 447 A N 2.670 125.452 122.820 -0.063 0.000 2.304 447 A HA 0.736 5.056 4.320 0.000 0.000 0.301 447 A C -0.558 176.972 177.584 -0.091 0.000 1.132 447 A CA -0.517 51.478 52.037 -0.069 0.000 0.819 447 A CB 0.345 19.330 19.000 -0.024 0.000 1.094 447 A HN 0.579 nan 8.150 nan 0.000 0.492 448 L N 1.898 123.044 121.223 -0.129 0.000 2.431 448 L HA 0.413 4.753 4.340 0.000 0.000 0.266 448 L C -0.384 176.494 176.870 0.013 0.000 0.978 448 L CA -0.809 53.966 54.840 -0.109 0.000 0.822 448 L CB 2.080 43.960 42.059 -0.299 0.000 1.310 448 L HN 0.783 nan 8.230 nan 0.000 0.409 449 N N 1.931 120.668 118.700 0.061 0.000 2.469 449 N HA 0.259 4.999 4.740 0.000 0.000 0.253 449 N C -0.218 175.360 175.510 0.113 0.000 0.970 449 N CA -0.204 52.901 53.050 0.091 0.000 0.940 449 N CB 2.175 40.700 38.487 0.064 0.000 1.128 449 N HN 0.390 nan 8.380 nan 0.000 0.503 450 V N 2.454 122.455 119.914 0.145 0.000 3.578 450 V HA 0.123 4.243 4.120 0.000 0.000 0.290 450 V C 0.394 176.509 176.094 0.035 0.000 1.376 450 V CA -0.100 62.269 62.300 0.114 0.000 1.083 450 V CB -0.421 31.507 31.823 0.176 0.000 0.911 450 V HN 0.625 nan 8.190 nan 0.000 0.433 451 N N 2.660 121.374 118.700 0.025 0.000 2.671 451 N HA 0.386 5.126 4.740 0.000 0.000 0.274 451 N C -0.536 174.971 175.510 -0.005 0.000 1.188 451 N CA 0.419 53.464 53.050 -0.009 0.000 1.065 451 N CB 0.850 39.330 38.487 -0.011 0.000 1.415 451 N HN 0.399 nan 8.380 nan 0.000 0.511 452 L N 0.453 121.669 121.223 -0.011 0.000 2.503 452 L HA 0.547 4.887 4.340 0.000 0.000 0.248 452 L C -2.478 174.375 176.870 -0.028 0.000 1.126 452 L CA -2.198 52.630 54.840 -0.019 0.000 0.929 452 L CB 1.528 43.580 42.059 -0.011 0.000 1.544 452 L HN 0.003 nan 8.230 nan 0.000 0.404 453 P HA 0.116 nan 4.420 nan 0.000 0.276 453 P C 0.434 177.715 177.300 -0.032 0.000 1.243 453 P CA -0.295 62.785 63.100 -0.034 0.000 0.768 453 P CB 0.685 32.360 31.700 -0.041 0.000 0.856 454 L N 2.775 123.978 121.223 -0.032 0.000 2.563 454 L HA -0.223 4.117 4.340 0.000 0.000 0.230 454 L C 0.724 177.576 176.870 -0.029 0.000 1.162 454 L CA 2.091 56.910 54.840 -0.035 0.000 0.812 454 L CB -0.497 41.541 42.059 -0.035 0.000 0.935 454 L HN 0.295 nan 8.230 nan 0.000 0.451 455 D N -1.743 118.642 120.400 -0.025 0.000 2.455 455 D HA 0.107 4.747 4.640 0.000 0.000 0.228 455 D C 1.299 177.591 176.300 -0.014 0.000 1.070 455 D CA 0.331 54.320 54.000 -0.018 0.000 0.881 455 D CB 0.209 40.999 40.800 -0.016 0.000 1.087 455 D HN 0.206 nan 8.370 nan 0.000 0.498 456 R N 0.597 121.081 120.500 -0.027 0.000 2.547 456 R HA 0.167 4.507 4.340 0.000 0.000 0.258 456 R C 0.852 177.162 176.300 0.017 0.000 1.115 456 R CA -0.065 56.012 56.100 -0.038 0.000 1.152 456 R CB 0.259 30.495 30.300 -0.107 0.000 1.221 456 R HN 0.106 nan 8.270 nan 0.000 0.539 457 L N 0.453 121.693 121.223 0.027 0.000 2.185 457 L HA 0.049 4.389 4.340 0.000 0.000 0.198 457 L C 1.509 178.421 176.870 0.070 0.000 1.079 457 L CA 1.564 56.425 54.840 0.035 0.000 0.780 457 L CB -0.339 41.705 42.059 -0.025 0.000 0.955 457 L HN 0.109 nan 8.230 nan 0.000 0.462 458 N N -0.230 118.498 118.700 0.047 0.000 2.133 458 N HA -0.313 4.427 4.740 0.000 0.000 0.193 458 N C 1.881 177.448 175.510 0.095 0.000 1.012 458 N CA 1.961 55.043 53.050 0.054 0.000 0.871 458 N CB -0.648 37.862 38.487 0.039 0.000 1.011 458 N HN 0.409 nan 8.380 nan 0.000 0.435 459 F N 1.983 121.914 119.950 -0.032 0.000 2.027 459 F HA -0.287 4.241 4.527 0.000 0.000 0.297 459 F C 2.598 178.399 175.800 0.002 0.000 1.129 459 F CA 2.036 60.020 58.000 -0.026 0.000 1.195 459 F CB -0.350 38.632 39.000 -0.030 0.000 0.960 459 F HN -0.035 nan 8.300 nan 0.000 0.485 460 E N 0.423 120.796 120.200 0.288 0.000 2.047 460 E HA -0.163 4.187 4.350 0.000 0.000 0.191 460 E C 2.231 178.872 176.600 0.069 0.000 0.987 460 E CA 1.570 58.065 56.400 0.157 0.000 0.799 460 E CB -0.510 29.313 29.700 0.204 0.000 0.752 460 E HN 0.525 nan 8.360 nan 0.000 0.449 461 L N -0.400 120.882 121.223 0.098 0.000 2.189 461 L HA -0.164 4.176 4.340 0.000 0.000 0.214 461 L C 2.322 179.316 176.870 0.206 0.000 1.097 461 L CA 1.177 56.117 54.840 0.166 0.000 0.764 461 L CB -0.710 41.378 42.059 0.048 0.000 0.900 461 L HN 0.301 nan 8.230 nan 0.000 0.436 462 G N -0.670 108.176 108.800 0.076 0.000 2.509 462 G HA2 -0.114 3.846 3.960 0.000 0.000 0.218 462 G HA3 -0.114 3.846 3.960 0.000 0.000 0.218 462 G C 1.520 176.409 174.900 -0.017 0.000 1.124 462 G CA 0.512 45.631 45.100 0.032 0.000 0.776 462 G HN 0.248 nan 8.290 nan 0.000 0.547 463 V N 1.198 121.082 119.914 -0.049 0.000 2.759 463 V HA -0.082 4.038 4.120 0.000 0.000 0.256 463 V C 3.112 179.167 176.094 -0.064 0.000 1.080 463 V CA 1.516 63.771 62.300 -0.076 0.000 1.101 463 V CB -0.541 31.235 31.823 -0.079 0.000 0.698 463 V HN 0.432 nan 8.190 nan 0.000 0.477 464 A N -0.295 122.500 122.820 -0.041 0.000 2.172 464 A HA 0.049 4.369 4.320 0.000 0.000 0.216 464 A C 1.146 178.645 177.584 -0.141 0.000 1.154 464 A CA 0.282 52.221 52.037 -0.162 0.000 0.701 464 A CB -0.611 18.188 19.000 -0.335 0.000 0.789 464 A HN 0.516 nan 8.150 nan 0.000 0.465 465 I N 1.303 121.844 120.570 -0.047 0.000 2.919 465 I HA -0.136 4.034 4.170 0.000 0.000 0.299 465 I C 0.123 176.211 176.117 -0.048 0.000 1.221 465 I CA 0.542 61.824 61.300 -0.030 0.000 1.424 465 I CB -0.021 37.973 38.000 -0.011 0.000 1.358 465 I HN 0.333 nan 8.210 nan 0.000 0.551 466 D N 2.994 123.367 120.400 -0.046 0.000 3.059 466 D HA -0.180 4.460 4.640 0.000 0.000 0.213 466 D C 0.211 176.492 176.300 -0.033 0.000 1.144 466 D CA 0.984 54.964 54.000 -0.033 0.000 0.975 466 D CB -0.585 40.203 40.800 -0.019 0.000 1.125 466 D HN 0.496 nan 8.370 nan 0.000 0.412 467 Q N -0.837 118.920 119.800 -0.071 0.000 2.314 467 Q HA 0.211 4.551 4.340 0.000 0.000 0.258 467 Q C 1.112 177.092 176.000 -0.034 0.000 0.954 467 Q CA -0.231 55.540 55.803 -0.053 0.000 0.890 467 Q CB 0.493 29.164 28.738 -0.111 0.000 1.210 467 Q HN 0.196 nan 8.270 nan 0.000 0.410 468 F N 3.370 123.248 119.950 -0.120 0.000 2.134 468 F HA -0.132 4.396 4.527 0.000 0.000 0.299 468 F C 0.426 176.128 175.800 -0.164 0.000 1.097 468 F CA 0.876 58.799 58.000 -0.127 0.000 1.264 468 F CB 0.364 39.302 39.000 -0.104 0.000 1.001 468 F HN 0.504 nan 8.300 nan 0.000 0.479 469 L N -1.897 119.235 121.223 -0.150 0.000 2.479 469 L HA 0.737 5.077 4.340 0.000 0.000 0.255 469 L C -1.550 175.217 176.870 -0.171 0.000 1.026 469 L CA -1.445 53.228 54.840 -0.279 0.000 0.842 469 L CB 1.573 43.483 42.059 -0.247 0.000 1.444 469 L HN -0.344 nan 8.230 nan 0.000 0.409 470 V N 1.086 120.890 119.914 -0.183 0.000 2.914 470 V HA 0.831 4.952 4.120 0.000 0.000 0.314 470 V C -0.939 175.112 176.094 -0.072 0.000 1.084 470 V CA -0.588 61.612 62.300 -0.167 0.000 0.963 470 V CB 2.440 34.100 31.823 -0.271 0.000 1.025 470 V HN 0.682 nan 8.190 nan 0.000 0.432 471 V N 3.814 123.656 119.914 -0.119 0.000 2.482 471 V HA 0.448 4.568 4.120 0.000 0.000 0.295 471 V C -0.975 175.084 176.094 -0.059 0.000 1.026 471 V CA -0.482 61.807 62.300 -0.019 0.000 0.856 471 V CB 1.514 33.324 31.823 -0.020 0.000 1.001 471 V HN 0.682 nan 8.190 nan 0.000 0.424 472 F N 3.120 123.135 119.950 0.109 0.000 2.405 472 F HA 0.377 4.904 4.527 0.000 0.000 0.358 472 F C 0.970 176.797 175.800 0.045 0.000 1.151 472 F CA -0.122 57.931 58.000 0.089 0.000 1.161 472 F CB 0.590 39.657 39.000 0.112 0.000 1.245 472 F HN 0.391 nan 8.300 nan 0.000 0.545 473 E N 2.445 122.734 120.200 0.149 0.000 2.289 473 E HA 0.019 4.369 4.350 0.000 0.000 0.278 473 E C -0.171 176.481 176.600 0.087 0.000 1.032 473 E CA -0.110 56.345 56.400 0.093 0.000 0.854 473 E CB 0.705 30.435 29.700 0.050 0.000 1.046 473 E HN 0.504 nan 8.360 nan 0.000 0.409 474 D N 1.561 122.003 120.400 0.071 0.000 2.802 474 D HA -0.171 4.469 4.640 0.000 0.000 0.229 474 D C -0.772 175.548 176.300 0.033 0.000 1.203 474 D CA 0.339 54.375 54.000 0.060 0.000 0.712 474 D CB -0.586 40.248 40.800 0.057 0.000 0.973 474 D HN 0.061 nan 8.370 nan 0.000 0.407 475 V N 1.149 121.070 119.914 0.012 0.000 2.655 475 V HA 0.087 4.207 4.120 0.000 0.000 0.300 475 V C 1.098 177.048 176.094 -0.240 0.000 1.044 475 V CA 0.426 62.686 62.300 -0.067 0.000 1.095 475 V CB 1.149 32.932 31.823 -0.067 0.000 0.952 475 V HN 0.140 nan 8.190 nan 0.000 0.485 476 K N 2.492 122.697 120.400 -0.325 0.000 2.259 476 K HA 0.736 5.056 4.320 0.000 0.000 0.249 476 K C 0.047 176.238 176.600 -0.681 0.000 0.942 476 K CA -0.472 55.414 56.287 -0.668 0.000 0.816 476 K CB 2.277 34.646 32.500 -0.220 0.000 1.155 476 K HN 0.885 nan 8.250 nan 0.000 0.428 477 G N 0.059 108.212 108.800 -1.078 0.000 2.481 477 G HA2 0.264 4.224 3.960 0.000 0.000 0.315 477 G HA3 0.264 4.224 3.960 0.000 0.000 0.315 477 G C 0.379 175.302 174.900 0.039 0.000 1.231 477 G CA -0.465 44.431 45.100 -0.340 0.000 0.968 477 G HN 0.506 nan 8.290 nan 0.000 0.482 478 T N 1.326 115.901 114.554 0.035 0.000 2.668 478 T HA 0.034 4.384 4.350 0.000 0.000 0.262 478 T C 1.796 176.563 174.700 0.112 0.000 1.045 478 T CA 1.123 63.264 62.100 0.070 0.000 1.152 478 T CB -0.604 68.281 68.868 0.029 0.000 0.864 478 T HN 0.816 nan 8.240 nan 0.000 0.419 479 G N 0.572 109.432 108.800 0.100 0.000 2.368 479 G HA2 0.378 4.338 3.960 0.000 0.000 0.233 479 G HA3 0.378 4.338 3.960 0.000 0.000 0.233 479 G C 0.454 175.443 174.900 0.148 0.000 1.267 479 G CA 0.156 45.315 45.100 0.098 0.000 0.873 479 G HN 0.901 nan 8.290 nan 0.000 0.539 480 G N 1.462 110.306 108.800 0.074 0.000 3.019 480 G HA2 0.207 4.167 3.960 0.000 0.000 0.686 480 G HA3 0.207 4.167 3.960 0.000 0.000 0.686 480 G C 0.155 175.057 174.900 0.003 0.000 1.056 480 G CA 0.553 45.663 45.100 0.017 0.000 0.774 480 G HN 1.597 nan 8.290 nan 0.000 0.583 481 E N -0.415 119.763 120.200 -0.036 0.000 1.833 481 E HA -0.065 4.285 4.350 0.000 0.000 0.220 481 E C 2.117 178.693 176.600 -0.040 0.000 1.055 481 E CA 0.792 57.176 56.400 -0.027 0.000 1.368 481 E CB -0.984 28.720 29.700 0.005 0.000 4.088 481 E HN 1.170 nan 8.360 nan 0.000 0.925 482 S N 3.107 118.786 115.700 -0.035 0.000 2.359 482 S HA -0.239 4.231 4.470 0.000 0.000 0.222 482 S C 1.961 176.534 174.600 -0.046 0.000 1.038 482 S CA 1.581 59.762 58.200 -0.033 0.000 1.051 482 S CB -0.917 62.267 63.200 -0.027 0.000 0.944 482 S HN 0.368 nan 8.310 nan 0.000 0.433 483 R N 1.884 122.344 120.500 -0.066 0.000 2.387 483 R HA -0.023 4.317 4.340 0.000 0.000 0.203 483 R C -0.604 175.646 176.300 -0.082 0.000 1.121 483 R CA 1.000 57.055 56.100 -0.076 0.000 1.129 483 R CB -1.484 28.759 30.300 -0.095 0.000 0.905 483 R HN 0.447 nan 8.270 nan 0.000 0.477 484 D N -0.480 119.879 120.400 -0.069 0.000 3.059 484 D HA -0.135 4.505 4.640 0.000 0.000 0.208 484 D C -0.463 175.796 176.300 -0.068 0.000 1.079 484 D CA 0.781 54.748 54.000 -0.056 0.000 0.986 484 D CB -1.455 39.318 40.800 -0.045 0.000 1.090 484 D HN 0.341 nan 8.370 nan 0.000 0.428 485 L N 0.792 121.944 121.223 -0.119 0.000 2.292 485 L HA 0.410 4.750 4.340 0.000 0.000 0.284 485 L C -1.534 175.324 176.870 -0.019 0.000 1.065 485 L CA -1.631 53.120 54.840 -0.147 0.000 0.806 485 L CB 0.591 42.358 42.059 -0.486 0.000 1.175 485 L HN -0.325 nan 8.230 nan 0.000 0.431 486 P HA -0.027 nan 4.420 nan 0.000 0.278 486 P C 0.439 177.844 177.300 0.175 0.000 1.268 486 P CA -0.016 63.149 63.100 0.108 0.000 0.813 486 P CB 0.596 32.360 31.700 0.106 0.000 1.180 487 S N -1.360 114.410 115.700 0.118 0.000 2.338 487 S HA 0.344 4.814 4.470 0.000 0.000 0.197 487 S C 0.711 175.351 174.600 0.067 0.000 0.990 487 S CA 0.930 59.192 58.200 0.104 0.000 0.920 487 S CB -1.302 61.930 63.200 0.053 0.000 0.903 487 S HN 0.882 nan 8.310 nan 0.000 0.542 488 G N 0.944 109.758 108.800 0.023 0.000 2.954 488 G HA2 -0.159 3.801 3.960 0.000 0.000 0.672 488 G HA3 -0.159 3.801 3.960 0.000 0.000 0.672 488 G C -0.276 174.593 174.900 -0.052 0.000 1.598 488 G CA 0.146 45.233 45.100 -0.022 0.000 1.063 488 G HN 0.525 nan 8.290 nan 0.000 0.584 489 Q N 0.954 120.719 119.800 -0.058 0.000 2.159 489 Q HA 0.194 4.534 4.340 0.000 0.000 0.217 489 Q C 2.353 178.302 176.000 -0.086 0.000 0.818 489 Q CA 0.855 56.619 55.803 -0.065 0.000 1.008 489 Q CB 0.741 29.452 28.738 -0.045 0.000 1.148 489 Q HN 0.936 nan 8.270 nan 0.000 0.491 490 G N 2.149 110.887 108.800 -0.103 0.000 2.514 490 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 490 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 490 G C 1.414 176.233 174.900 -0.134 0.000 1.198 490 G CA 0.603 45.641 45.100 -0.104 0.000 0.780 490 G HN 0.281 nan 8.290 nan 0.000 0.565 491 I N 1.338 121.808 120.570 -0.166 0.000 2.194 491 I HA -0.200 3.970 4.170 0.000 0.000 0.246 491 I C 2.368 178.421 176.117 -0.107 0.000 1.093 491 I CA 1.534 62.752 61.300 -0.136 0.000 1.355 491 I CB -1.419 36.497 38.000 -0.140 0.000 1.046 491 I HN 0.196 nan 8.210 nan 0.000 0.413 492 N N 1.282 119.924 118.700 -0.097 0.000 2.084 492 N HA -0.165 4.575 4.740 0.000 0.000 0.190 492 N C 1.632 177.085 175.510 -0.095 0.000 1.030 492 N CA 1.481 54.484 53.050 -0.078 0.000 0.849 492 N CB -0.006 38.443 38.487 -0.063 0.000 1.012 492 N HN 0.305 nan 8.380 nan 0.000 0.423 493 N N 0.371 119.007 118.700 -0.107 0.000 2.106 493 N HA -0.094 4.646 4.740 0.000 0.000 0.188 493 N C 1.753 177.153 175.510 -0.183 0.000 1.029 493 N CA 0.709 53.682 53.050 -0.128 0.000 0.848 493 N CB -0.380 38.041 38.487 -0.109 0.000 1.007 493 N HN 0.292 nan 8.380 nan 0.000 0.423 494 L N 1.227 122.323 121.223 -0.212 0.000 2.043 494 L HA -0.196 4.145 4.340 0.000 0.000 0.212 494 L C 2.018 178.740 176.870 -0.246 0.000 1.075 494 L CA 1.222 55.881 54.840 -0.302 0.000 0.752 494 L CB -0.448 41.429 42.059 -0.303 0.000 0.891 494 L HN 0.121 nan 8.230 nan 0.000 0.432 495 D N 0.063 120.361 120.400 -0.170 0.000 2.309 495 D HA -0.138 4.502 4.640 0.000 0.000 0.212 495 D C 1.246 177.471 176.300 -0.124 0.000 0.968 495 D CA 0.780 54.699 54.000 -0.136 0.000 0.882 495 D CB 0.031 40.776 40.800 -0.092 0.000 0.918 495 D HN 0.366 nan 8.370 nan 0.000 0.503 496 N N -0.068 118.552 118.700 -0.133 0.000 2.268 496 N HA 0.067 4.807 4.740 0.000 0.000 0.204 496 N C 0.542 175.980 175.510 -0.120 0.000 1.124 496 N CA 0.068 53.054 53.050 -0.107 0.000 0.838 496 N CB 0.920 39.349 38.487 -0.097 0.000 0.994 496 N HN 0.283 nan 8.380 nan 0.000 0.489 497 L N 0.572 121.693 121.223 -0.171 0.000 3.289 497 L HA 0.271 4.612 4.340 0.000 0.000 0.291 497 L C 1.756 178.593 176.870 -0.054 0.000 1.279 497 L CA -0.188 54.555 54.840 -0.162 0.000 1.025 497 L CB 0.375 42.132 42.059 -0.503 0.000 1.413 497 L HN -0.008 nan 8.230 nan 0.000 0.593 498 R N -1.074 119.377 120.500 -0.082 0.000 2.185 498 R HA -0.206 4.134 4.340 0.000 0.000 0.247 498 R C 0.645 176.918 176.300 -0.045 0.000 1.159 498 R CA 1.900 57.940 56.100 -0.100 0.000 0.988 498 R CB -0.412 29.833 30.300 -0.092 0.000 0.871 498 R HN 0.206 nan 8.270 nan 0.000 0.458 499 D N -0.070 120.339 120.400 0.015 0.000 2.234 499 D HA -0.054 4.586 4.640 0.000 0.000 0.205 499 D C 1.309 177.571 176.300 -0.064 0.000 0.962 499 D CA 0.908 54.883 54.000 -0.041 0.000 0.855 499 D CB -0.069 40.668 40.800 -0.105 0.000 0.951 499 D HN 0.306 nan 8.370 nan 0.000 0.500 500 Y N 0.283 120.476 120.300 -0.178 0.000 2.286 500 Y HA 0.090 4.640 4.550 0.000 0.000 0.293 500 Y C 2.152 178.063 175.900 0.017 0.000 1.124 500 Y CA 0.406 58.373 58.100 -0.221 0.000 1.178 500 Y CB -0.409 37.582 38.460 -0.781 0.000 1.010 500 Y HN -0.055 nan 8.280 nan 0.000 0.536 501 L N -0.051 121.197 121.223 0.043 0.000 2.007 501 L HA -0.192 4.148 4.340 0.000 0.000 0.205 501 L C 1.762 178.702 176.870 0.117 0.000 1.073 501 L CA 1.934 56.710 54.840 -0.107 0.000 0.744 501 L CB -0.633 41.151 42.059 -0.458 0.000 0.898 501 L HN 0.258 nan 8.230 nan 0.000 0.435 502 D N -0.390 120.034 120.400 0.040 0.000 2.363 502 D HA 0.012 4.653 4.640 0.000 0.000 0.220 502 D C 1.313 177.667 176.300 0.091 0.000 0.994 502 D CA 0.634 54.679 54.000 0.076 0.000 0.890 502 D CB -0.386 40.420 40.800 0.010 0.000 0.906 502 D HN 0.264 nan 8.370 nan 0.000 0.530 503 G N 0.387 109.245 108.800 0.097 0.000 2.412 503 G HA2 -0.355 3.605 3.960 0.000 0.000 0.297 503 G HA3 -0.355 3.605 3.960 0.000 0.000 0.297 503 G C 0.999 175.918 174.900 0.032 0.000 0.965 503 G CA 0.667 45.814 45.100 0.077 0.000 1.134 503 G HN 0.307 nan 8.290 nan 0.000 0.511 504 S N -1.807 113.898 115.700 0.008 0.000 2.395 504 S HA 0.223 4.693 4.470 0.000 0.000 0.225 504 S C 1.269 175.861 174.600 -0.013 0.000 1.027 504 S CA 1.192 59.390 58.200 -0.003 0.000 0.965 504 S CB 0.344 63.537 63.200 -0.010 0.000 0.812 504 S HN 0.573 nan 8.310 nan 0.000 0.482 505 V N 1.039 120.937 119.914 -0.027 0.000 3.126 505 V HA 0.347 4.467 4.120 0.000 0.000 0.314 505 V C -0.161 175.903 176.094 -0.050 0.000 1.138 505 V CA -1.299 60.979 62.300 -0.037 0.000 1.034 505 V CB 1.857 33.653 31.823 -0.045 0.000 1.075 505 V HN 0.055 nan 8.190 nan 0.000 0.442 506 K N 0.277 120.648 120.400 -0.049 0.000 2.156 506 K HA 0.596 4.916 4.320 0.000 0.000 0.242 506 K C -0.997 175.535 176.600 -0.113 0.000 1.033 506 K CA -0.143 56.111 56.287 -0.055 0.000 0.878 506 K CB 0.981 33.459 32.500 -0.037 0.000 1.057 506 K HN 0.341 nan 8.250 nan 0.000 0.505 507 V N 0.709 120.552 119.914 -0.117 0.000 3.147 507 V HA 0.161 4.281 4.120 0.000 0.000 0.306 507 V C -1.060 174.978 176.094 -0.093 0.000 1.209 507 V CA -1.000 61.169 62.300 -0.219 0.000 1.023 507 V CB 2.362 33.882 31.823 -0.505 0.000 1.059 507 V HN 0.767 nan 8.190 nan 0.000 0.435 508 N N 2.844 121.496 118.700 -0.080 0.000 2.437 508 N HA 0.539 5.279 4.740 0.000 0.000 0.259 508 N C -1.531 174.021 175.510 0.070 0.000 0.983 508 N CA -0.703 52.349 53.050 0.004 0.000 0.937 508 N CB 1.565 40.052 38.487 0.001 0.000 1.122 508 N HN 0.228 nan 8.380 nan 0.000 0.499 509 L N 2.088 123.368 121.223 0.095 0.000 2.307 509 L HA 0.302 4.642 4.340 0.000 0.000 0.282 509 L C 0.552 177.464 176.870 0.070 0.000 1.051 509 L CA -0.286 54.633 54.840 0.131 0.000 0.804 509 L CB 0.954 43.110 42.059 0.160 0.000 1.197 509 L HN 0.434 nan 8.230 nan 0.000 0.431 510 E N 3.537 123.771 120.200 0.056 0.000 2.134 510 E HA 0.448 4.798 4.350 0.000 0.000 0.278 510 E C -0.639 175.938 176.600 -0.038 0.000 0.959 510 E CA -0.460 55.946 56.400 0.010 0.000 0.783 510 E CB 1.931 31.632 29.700 0.002 0.000 1.095 510 E HN 0.351 nan 8.360 nan 0.000 0.399 511 K N 1.918 122.295 120.400 -0.039 0.000 2.536 511 K HA 0.199 4.519 4.320 0.000 0.000 0.269 511 K C -0.391 176.195 176.600 -0.024 0.000 0.965 511 K CA -0.635 55.606 56.287 -0.077 0.000 0.860 511 K CB 1.094 33.551 32.500 -0.071 0.000 1.423 511 K HN 0.175 nan 8.250 nan 0.000 0.438 512 K N 1.653 122.042 120.400 -0.019 0.000 3.407 512 K HA -0.214 4.106 4.320 0.000 0.000 0.312 512 K C -0.587 176.098 176.600 0.142 0.000 1.302 512 K CA 1.664 57.976 56.287 0.043 0.000 0.931 512 K CB -1.695 30.823 32.500 0.030 0.000 1.257 512 K HN 0.969 nan 8.250 nan 0.000 0.454 513 H N -1.356 117.719 119.070 0.008 0.000 2.933 513 H HA -0.169 4.387 4.556 0.000 0.000 0.301 513 H C -0.513 174.834 175.328 0.031 0.000 1.280 513 H CA 1.586 57.658 56.048 0.040 0.000 1.155 513 H CB -1.318 28.476 29.762 0.053 0.000 1.379 513 H HN 0.349 nan 8.280 nan 0.000 0.419 514 L N -0.518 120.768 121.223 0.105 0.000 2.910 514 L HA 0.246 4.586 4.340 0.000 0.000 0.271 514 L C -0.135 176.760 176.870 0.041 0.000 1.056 514 L CA -0.942 53.951 54.840 0.089 0.000 1.006 514 L CB 0.824 42.935 42.059 0.087 0.000 1.589 514 L HN -0.003 nan 8.230 nan 0.000 0.365 515 N N 0.785 119.508 118.700 0.039 0.000 2.678 515 N HA 0.245 4.985 4.740 0.000 0.000 0.231 515 N C -0.445 175.080 175.510 0.024 0.000 1.038 515 N CA -0.488 52.579 53.050 0.029 0.000 0.932 515 N CB 0.709 39.213 38.487 0.027 0.000 1.176 515 N HN 0.310 nan 8.380 nan 0.000 0.511 516 K N 0.896 121.309 120.400 0.021 0.000 3.206 516 K HA 0.258 4.578 4.320 0.000 0.000 0.284 516 K C 0.526 177.137 176.600 0.017 0.000 1.082 516 K CA -0.382 55.915 56.287 0.016 0.000 1.536 516 K CB -0.134 32.372 32.500 0.010 0.000 1.993 516 K HN 0.318 nan 8.250 nan 0.000 0.646 517 R N 1.417 121.926 120.500 0.016 0.000 2.587 517 R HA -0.016 4.324 4.340 0.000 0.000 0.268 517 R C -0.366 175.949 176.300 0.024 0.000 0.978 517 R CA 0.919 57.029 56.100 0.017 0.000 1.097 517 R CB -0.086 30.223 30.300 0.016 0.000 0.917 517 R HN 0.433 nan 8.270 nan 0.000 0.414 518 T N 4.643 119.206 114.554 0.015 0.000 2.809 518 T HA 0.332 4.682 4.350 0.000 0.000 0.296 518 T C -0.355 174.350 174.700 0.008 0.000 1.015 518 T CA -0.791 61.314 62.100 0.008 0.000 0.954 518 T CB 1.349 70.215 68.868 -0.003 0.000 0.950 518 T HN 0.588 nan 8.240 nan 0.000 0.450 519 Q N 2.130 121.940 119.800 0.016 0.000 2.685 519 Q HA 0.572 4.912 4.340 0.000 0.000 0.301 519 Q C -1.380 174.638 176.000 0.030 0.000 0.924 519 Q CA -1.231 54.582 55.803 0.017 0.000 0.755 519 Q CB 1.028 29.776 28.738 0.017 0.000 1.470 519 Q HN 0.318 nan 8.270 nan 0.000 0.434 520 I N 1.978 122.562 120.570 0.024 0.000 2.471 520 I HA 0.146 4.316 4.170 0.000 0.000 0.286 520 I C 0.124 176.305 176.117 0.105 0.000 1.079 520 I CA -0.048 61.279 61.300 0.046 0.000 1.398 520 I CB -0.262 37.749 38.000 0.018 0.000 1.403 520 I HN 0.624 nan 8.210 nan 0.000 0.530 521 F N 9.122 129.077 119.950 0.008 0.000 2.563 521 F HA 0.204 4.731 4.527 0.000 0.000 0.363 521 F C -1.816 174.037 175.800 0.089 0.000 1.123 521 F CA -1.465 56.587 58.000 0.086 0.000 1.307 521 F CB 0.219 39.334 39.000 0.192 0.000 1.115 521 F HN 0.322 nan 8.300 nan 0.000 0.592 522 P HA 0.160 nan 4.420 nan 0.000 0.270 522 P C -2.592 174.626 177.300 -0.137 0.000 1.223 522 P CA -0.668 62.230 63.100 -0.336 0.000 0.785 522 P CB 0.271 31.696 31.700 -0.459 0.000 0.923 523 P HA 0.507 nan 4.420 nan 0.000 0.279 523 P C -0.019 176.872 177.300 -0.682 0.000 1.276 523 P CA -0.031 62.761 63.100 -0.512 0.000 0.801 523 P CB 0.807 32.197 31.700 -0.516 0.000 1.127 524 G N -1.246 106.931 108.800 -1.038 0.000 2.404 524 G HA2 0.383 4.343 3.960 0.000 0.000 0.253 524 G HA3 0.383 4.343 3.960 0.000 0.000 0.253 524 G C -1.789 172.979 174.900 -0.219 0.000 1.253 524 G CA -0.603 44.206 45.100 -0.485 0.000 0.917 524 G HN 0.416 nan 8.290 nan 0.000 0.480 525 I N -0.517 120.105 120.570 0.087 0.000 2.846 525 I HA 0.702 4.872 4.170 0.000 0.000 0.307 525 I C -0.638 175.663 176.117 0.308 0.000 1.053 525 I CA -1.350 59.999 61.300 0.082 0.000 1.050 525 I CB 2.410 40.169 38.000 -0.402 0.000 1.239 525 I HN 0.269 nan 8.210 nan 0.000 0.439 526 V N 2.016 122.044 119.914 0.190 0.000 2.447 526 V HA 0.285 4.405 4.120 0.000 0.000 0.292 526 V C -0.181 175.935 176.094 0.037 0.000 1.021 526 V CA -0.450 61.965 62.300 0.192 0.000 0.850 526 V CB 1.837 33.739 31.823 0.131 0.000 1.005 526 V HN 0.820 nan 8.190 nan 0.000 0.426 527 T N 7.021 121.618 114.554 0.072 0.000 2.806 527 T HA 0.704 5.054 4.350 0.000 0.000 0.290 527 T C -0.532 174.212 174.700 0.074 0.000 0.966 527 T CA -0.134 62.014 62.100 0.080 0.000 1.060 527 T CB 0.484 69.390 68.868 0.063 0.000 0.927 527 T HN 0.654 nan 8.240 nan 0.000 0.485 528 M N 4.347 123.998 119.600 0.085 0.000 2.593 528 M HA 0.441 4.921 4.480 0.000 0.000 0.290 528 M C -0.124 176.264 176.300 0.148 0.000 1.244 528 M CA -0.816 54.542 55.300 0.096 0.000 0.857 528 M CB 2.049 34.685 32.600 0.061 0.000 1.738 528 M HN 0.514 nan 8.290 nan 0.000 0.461 529 N N 1.282 120.138 118.700 0.260 0.000 2.230 529 N HA 0.141 4.881 4.740 0.000 0.000 0.202 529 N C -1.069 174.510 175.510 0.114 0.000 1.119 529 N CA 0.570 53.749 53.050 0.215 0.000 0.851 529 N CB 0.499 39.140 38.487 0.256 0.000 0.990 529 N HN 0.752 nan 8.380 nan 0.000 0.497 530 E N -0.454 119.853 120.200 0.179 0.000 2.317 530 E HA -0.160 4.190 4.350 0.000 0.000 0.296 530 E C -1.133 175.449 176.600 -0.031 0.000 1.050 530 E CA 0.118 56.550 56.400 0.053 0.000 0.860 530 E CB -1.428 28.253 29.700 -0.032 0.000 1.309 530 E HN 0.269 nan 8.360 nan 0.000 0.410 531 Y N -0.291 120.014 120.300 0.009 0.000 2.698 531 Y HA 0.502 5.052 4.550 0.000 0.000 0.349 531 Y C 1.263 177.169 175.900 0.010 0.000 1.242 531 Y CA -0.771 57.333 58.100 0.008 0.000 1.341 531 Y CB 0.678 39.143 38.460 0.008 0.000 1.558 531 Y HN -0.104 nan 8.280 nan 0.000 0.649 532 S N 0.479 116.304 115.700 0.208 0.000 2.429 532 S HA 0.494 4.964 4.470 0.000 0.000 0.302 532 S C -1.049 173.613 174.600 0.105 0.000 1.115 532 S CA -0.671 57.597 58.200 0.113 0.000 1.095 532 S CB 0.621 63.869 63.200 0.080 0.000 0.987 532 S HN 0.277 nan 8.310 nan 0.000 0.474 533 V N 6.192 126.159 119.914 0.089 0.000 2.350 533 V HA 0.304 4.424 4.120 0.000 0.000 0.276 533 V C -2.152 173.983 176.094 0.068 0.000 1.028 533 V CA -2.054 60.296 62.300 0.085 0.000 0.860 533 V CB 0.839 32.730 31.823 0.114 0.000 0.990 533 V HN 0.644 nan 8.190 nan 0.000 0.453 534 P HA 0.012 nan 4.420 nan 0.000 0.263 534 P C 0.925 178.243 177.300 0.030 0.000 1.175 534 P CA 0.084 63.200 63.100 0.027 0.000 0.761 534 P CB 0.615 32.318 31.700 0.006 0.000 0.794 535 K N 1.748 122.161 120.400 0.022 0.000 2.113 535 K HA -0.184 4.136 4.320 0.000 0.000 0.208 535 K C 1.489 178.091 176.600 0.003 0.000 1.047 535 K CA 2.169 58.468 56.287 0.020 0.000 0.928 535 K CB -0.415 32.092 32.500 0.012 0.000 0.716 535 K HN 0.633 nan 8.250 nan 0.000 0.446 536 T N -0.243 114.303 114.554 -0.013 0.000 2.881 536 T HA -0.154 4.196 4.350 0.000 0.000 0.270 536 T C 1.765 176.424 174.700 -0.070 0.000 1.068 536 T CA 0.917 62.994 62.100 -0.039 0.000 1.131 536 T CB -0.105 68.738 68.868 -0.041 0.000 0.871 536 T HN 0.139 nan 8.240 nan 0.000 0.479 537 L N 0.667 121.861 121.223 -0.048 0.000 2.127 537 L HA 0.277 4.618 4.340 0.000 0.000 0.203 537 L C 2.670 179.504 176.870 -0.060 0.000 1.080 537 L CA 1.474 56.265 54.840 -0.081 0.000 0.768 537 L CB -0.959 41.105 42.059 0.008 0.000 0.924 537 L HN 0.149 nan 8.230 nan 0.000 0.444 538 Q N 0.254 120.109 119.800 0.092 0.000 2.135 538 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 538 Q C 2.031 178.093 176.000 0.104 0.000 0.981 538 Q CA 2.063 57.994 55.803 0.213 0.000 0.856 538 Q CB -0.465 28.360 28.738 0.145 0.000 0.902 538 Q HN 0.569 nan 8.270 nan 0.000 0.425 539 A N -0.142 122.673 122.820 -0.007 0.000 2.225 539 A HA -0.115 4.205 4.320 0.000 0.000 0.215 539 A C 1.653 179.169 177.584 -0.113 0.000 1.164 539 A CA 0.888 52.905 52.037 -0.033 0.000 0.710 539 A CB -0.312 18.667 19.000 -0.036 0.000 0.780 539 A HN 0.200 nan 8.150 nan 0.000 0.473 540 R N -1.138 119.179 120.500 -0.304 0.000 2.240 540 R HA 0.124 4.464 4.340 0.000 0.000 0.203 540 R C -0.700 175.291 176.300 -0.514 0.000 1.011 540 R CA 0.260 56.059 56.100 -0.502 0.000 1.007 540 R CB -0.331 29.490 30.300 -0.798 0.000 0.911 540 R HN 0.553 nan 8.270 nan 0.000 0.468 541 F N -0.679 119.331 119.950 0.100 0.000 2.411 541 F HA 0.194 4.721 4.527 0.000 0.000 0.352 541 F C 1.454 177.320 175.800 0.110 0.000 1.123 541 F CA -0.612 57.486 58.000 0.163 0.000 1.044 541 F CB 1.661 40.753 39.000 0.154 0.000 1.135 541 F HN -0.362 nan 8.300 nan 0.000 0.461 542 V N 3.000 123.087 119.914 0.288 0.000 3.041 542 V HA 0.012 4.132 4.120 0.000 0.000 0.260 542 V C 0.488 176.585 176.094 0.005 0.000 1.105 542 V CA 1.473 63.861 62.300 0.148 0.000 1.125 542 V CB -0.521 31.411 31.823 0.182 0.000 0.730 542 V HN 0.740 nan 8.190 nan 0.000 0.479 543 K N 0.300 120.650 120.400 -0.083 0.000 2.527 543 K HA 0.439 4.759 4.320 0.000 0.000 0.260 543 K C -1.255 175.241 176.600 -0.175 0.000 0.937 543 K CA -0.667 55.413 56.287 -0.344 0.000 0.826 543 K CB 1.947 33.819 32.500 -1.047 0.000 1.359 543 K HN 0.216 nan 8.250 nan 0.000 0.434 544 Q N 4.720 124.436 119.800 -0.139 0.000 2.285 544 Q HA 0.430 4.770 4.340 0.000 0.000 0.269 544 Q C -1.566 174.394 176.000 -0.067 0.000 1.030 544 Q CA -0.687 55.096 55.803 -0.034 0.000 0.788 544 Q CB 1.454 30.185 28.738 -0.011 0.000 1.266 544 Q HN 0.612 nan 8.270 nan 0.000 0.438 545 I N 3.203 123.780 120.570 0.012 0.000 2.378 545 I HA 0.345 4.515 4.170 0.000 0.000 0.291 545 I C -0.743 175.311 176.117 -0.104 0.000 0.992 545 I CA -0.857 60.351 61.300 -0.154 0.000 1.154 545 I CB 1.718 39.532 38.000 -0.311 0.000 1.315 545 I HN 0.514 nan 8.210 nan 0.000 0.448 546 D N 6.610 126.882 120.400 -0.214 0.000 2.280 546 D HA 0.362 5.003 4.640 0.000 0.000 0.236 546 D C -0.856 175.295 176.300 -0.248 0.000 1.082 546 D CA -0.039 53.900 54.000 -0.101 0.000 0.834 546 D CB 1.631 42.380 40.800 -0.085 0.000 1.100 546 D HN 0.106 nan 8.370 nan 0.000 0.486 547 F N 1.622 121.504 119.950 -0.115 0.000 2.427 547 F HA 0.403 4.931 4.527 0.000 0.000 0.346 547 F C 0.926 176.670 175.800 -0.094 0.000 1.120 547 F CA -0.648 57.276 58.000 -0.127 0.000 1.033 547 F CB 1.351 40.273 39.000 -0.130 0.000 1.126 547 F HN -0.101 nan 8.300 nan 0.000 0.462 548 R N 3.284 123.796 120.500 0.020 0.000 2.480 548 R HA 0.453 4.793 4.340 0.000 0.000 0.306 548 R C -2.666 173.612 176.300 -0.038 0.000 0.958 548 R CA -1.991 54.103 56.100 -0.011 0.000 0.861 548 R CB 1.709 31.983 30.300 -0.044 0.000 1.171 548 R HN 0.303 nan 8.270 nan 0.000 0.445 549 P HA -0.051 nan 4.420 nan 0.000 0.264 549 P C -1.127 176.088 177.300 -0.141 0.000 1.183 549 P CA 0.317 63.370 63.100 -0.077 0.000 0.763 549 P CB 0.530 32.194 31.700 -0.061 0.000 0.807 550 K N 2.511 122.764 120.400 -0.245 0.000 2.376 550 K HA 0.204 4.524 4.320 0.000 0.000 0.257 550 K C 0.382 176.705 176.600 -0.461 0.000 0.939 550 K CA -0.689 55.352 56.287 -0.410 0.000 0.809 550 K CB 1.862 33.908 32.500 -0.756 0.000 1.121 550 K HN 0.318 nan 8.250 nan 0.000 0.425 551 D N 1.790 121.999 120.400 -0.317 0.000 2.092 551 D HA -0.204 4.436 4.640 0.000 0.000 0.193 551 D C 1.789 177.825 176.300 -0.439 0.000 0.994 551 D CA 2.005 55.786 54.000 -0.365 0.000 0.828 551 D CB -0.097 40.659 40.800 -0.074 0.000 0.963 551 D HN 0.669 nan 8.370 nan 0.000 0.450 552 Y N 0.742 120.975 120.300 -0.111 0.000 2.165 552 Y HA -0.093 4.457 4.550 0.000 0.000 0.286 552 Y C 2.461 178.354 175.900 -0.011 0.000 1.155 552 Y CA 0.575 58.672 58.100 -0.006 0.000 1.164 552 Y CB -1.013 37.430 38.460 -0.028 0.000 0.978 552 Y HN -0.111 nan 8.280 nan 0.000 0.513 553 L N 0.603 121.559 121.223 -0.445 0.000 2.083 553 L HA -0.181 4.159 4.340 0.000 0.000 0.209 553 L C 2.809 179.759 176.870 0.133 0.000 1.083 553 L CA 1.948 56.733 54.840 -0.092 0.000 0.752 553 L CB -0.554 41.297 42.059 -0.348 0.000 0.899 553 L HN 0.303 nan 8.230 nan 0.000 0.433 554 K N -0.589 119.738 120.400 -0.121 0.000 1.984 554 K HA -0.180 4.140 4.320 0.000 0.000 0.209 554 K C 2.273 178.828 176.600 -0.075 0.000 1.046 554 K CA 1.223 57.434 56.287 -0.127 0.000 0.934 554 K CB -0.099 32.243 32.500 -0.264 0.000 0.717 554 K HN 0.283 nan 8.250 nan 0.000 0.438 555 H N 0.701 119.787 119.070 0.026 0.000 2.289 555 H HA -0.207 4.349 4.556 0.000 0.000 0.296 555 H C 2.538 177.881 175.328 0.026 0.000 1.091 555 H CA 1.463 57.525 56.048 0.023 0.000 1.274 555 H CB -1.179 28.605 29.762 0.036 0.000 1.364 555 H HN 0.418 nan 8.280 nan 0.000 0.490 556 C N 1.244 120.657 119.300 0.188 0.000 2.375 556 C HA -0.184 4.276 4.460 0.000 0.000 0.274 556 C C 3.005 178.006 174.990 0.017 0.000 1.190 556 C CA 1.099 60.202 59.018 0.143 0.000 1.775 556 C CB -1.460 26.434 27.740 0.258 0.000 2.067 556 C HN 0.423 nan 8.230 nan 0.000 0.463 557 L N 0.307 121.506 121.223 -0.040 0.000 2.056 557 L HA -0.129 4.212 4.340 0.000 0.000 0.207 557 L C 2.708 179.489 176.870 -0.148 0.000 1.078 557 L CA 1.973 56.683 54.840 -0.217 0.000 0.749 557 L CB -0.938 40.955 42.059 -0.276 0.000 0.901 557 L HN 0.455 nan 8.230 nan 0.000 0.433 558 E N 0.333 120.500 120.200 -0.055 0.000 2.147 558 E HA -0.255 4.095 4.350 0.000 0.000 0.199 558 E C 2.092 178.676 176.600 -0.027 0.000 1.005 558 E CA 1.307 57.692 56.400 -0.025 0.000 0.810 558 E CB -0.135 29.587 29.700 0.037 0.000 0.736 558 E HN 0.491 nan 8.360 nan 0.000 0.460 559 R N -0.104 120.388 120.500 -0.014 0.000 2.317 559 R HA 0.140 4.480 4.340 0.000 0.000 0.208 559 R C 0.541 176.824 176.300 -0.028 0.000 0.914 559 R CA 0.150 56.250 56.100 -0.000 0.000 1.060 559 R CB 0.657 30.976 30.300 0.031 0.000 1.015 559 R HN -0.101 nan 8.270 nan 0.000 0.498 560 S N 0.925 116.539 115.700 -0.143 0.000 2.668 560 S HA 0.074 4.544 4.470 0.000 0.000 0.244 560 S C 0.233 174.506 174.600 -0.545 0.000 1.140 560 S CA -0.443 57.542 58.200 -0.358 0.000 1.134 560 S CB 0.807 63.723 63.200 -0.474 0.000 0.954 560 S HN 0.192 nan 8.310 nan 0.000 0.490 561 E N 1.977 122.026 120.200 -0.252 0.000 2.136 561 E HA -0.301 4.049 4.350 0.000 0.000 0.208 561 E C 1.403 177.862 176.600 -0.234 0.000 1.035 561 E CA 1.982 58.265 56.400 -0.196 0.000 0.838 561 E CB -1.226 28.441 29.700 -0.056 0.000 0.748 561 E HN 0.763 nan 8.360 nan 0.000 0.459 562 F N 0.591 120.481 119.950 -0.099 0.000 2.271 562 F HA -0.107 4.420 4.527 0.000 0.000 0.302 562 F C 1.759 177.449 175.800 -0.184 0.000 1.063 562 F CA 0.944 58.878 58.000 -0.110 0.000 1.362 562 F CB -0.595 38.358 39.000 -0.077 0.000 1.060 562 F HN -0.030 nan 8.300 nan 0.000 0.521 563 L N -0.065 120.686 121.223 -0.788 0.000 2.109 563 L HA -0.112 4.228 4.340 0.000 0.000 0.207 563 L C 2.475 179.084 176.870 -0.435 0.000 1.086 563 L CA 1.031 55.483 54.840 -0.647 0.000 0.760 563 L CB -0.451 41.104 42.059 -0.840 0.000 0.910 563 L HN 0.309 nan 8.230 nan 0.000 0.437 564 L N -1.161 119.837 121.223 -0.374 0.000 2.202 564 L HA -0.050 4.290 4.340 0.000 0.000 0.205 564 L C 2.337 179.110 176.870 -0.162 0.000 1.083 564 L CA 0.600 55.279 54.840 -0.268 0.000 0.790 564 L CB -0.330 41.578 42.059 -0.252 0.000 0.942 564 L HN 0.215 nan 8.230 nan 0.000 0.452 565 E N 0.810 120.936 120.200 -0.123 0.000 2.204 565 E HA -0.179 4.171 4.350 0.000 0.000 0.195 565 E C 1.163 177.750 176.600 -0.022 0.000 0.990 565 E CA 0.925 57.294 56.400 -0.052 0.000 0.821 565 E CB 0.101 29.792 29.700 -0.015 0.000 0.750 565 E HN 0.400 nan 8.360 nan 0.000 0.477 566 K N 0.284 120.664 120.400 -0.033 0.000 2.440 566 K HA 0.204 4.524 4.320 0.000 0.000 0.206 566 K C -0.432 176.150 176.600 -0.030 0.000 1.025 566 K CA -0.184 56.108 56.287 0.007 0.000 1.135 566 K CB 0.531 33.063 32.500 0.053 0.000 0.856 566 K HN -0.030 nan 8.250 nan 0.000 0.502 567 R N 0.554 121.005 120.500 -0.082 0.000 3.322 567 R HA -0.207 4.133 4.340 0.000 0.000 0.253 567 R C 0.611 176.827 176.300 -0.139 0.000 0.987 567 R CA 0.263 56.315 56.100 -0.081 0.000 0.666 567 R CB -2.304 27.998 30.300 0.004 0.000 1.072 567 R HN 0.343 nan 8.270 nan 0.000 0.447 568 I N -0.123 120.232 120.570 -0.358 0.000 2.400 568 I HA -0.174 3.997 4.170 0.000 0.000 0.248 568 I C 2.425 178.310 176.117 -0.385 0.000 1.109 568 I CA 1.255 62.123 61.300 -0.720 0.000 1.425 568 I CB -0.185 37.188 38.000 -1.045 0.000 1.094 568 I HN 0.332 nan 8.210 nan 0.000 0.425 569 I N -0.368 120.023 120.570 -0.299 0.000 2.756 569 I HA -0.196 3.974 4.170 0.000 0.000 0.262 569 I C 1.429 177.524 176.117 -0.037 0.000 1.225 569 I CA 1.219 62.423 61.300 -0.159 0.000 1.472 569 I CB -0.499 37.315 38.000 -0.310 0.000 1.094 569 I HN 0.215 nan 8.210 nan 0.000 0.454 570 Q N 1.225 120.996 119.800 -0.049 0.000 2.246 570 Q HA 0.270 4.610 4.340 0.000 0.000 0.202 570 Q C 0.711 176.750 176.000 0.066 0.000 0.883 570 Q CA -0.063 55.747 55.803 0.013 0.000 0.952 570 Q CB 0.282 29.014 28.738 -0.009 0.000 1.078 570 Q HN 0.438 nan 8.270 nan 0.000 0.493 571 S N -0.317 115.450 115.700 0.111 0.000 2.525 571 S HA 0.454 4.924 4.470 0.000 0.000 0.278 571 S C 1.263 175.978 174.600 0.191 0.000 1.234 571 S CA -0.358 57.965 58.200 0.205 0.000 1.058 571 S CB 1.127 64.594 63.200 0.446 0.000 0.983 571 S HN 0.429 nan 8.310 nan 0.000 0.495 572 G N 4.086 112.969 108.800 0.139 0.000 2.509 572 G HA2 -0.057 3.903 3.960 0.000 0.000 0.218 572 G HA3 -0.057 3.903 3.960 0.000 0.000 0.218 572 G C 1.164 176.117 174.900 0.089 0.000 1.124 572 G CA 0.329 45.492 45.100 0.106 0.000 0.776 572 G HN 0.785 nan 8.290 nan 0.000 0.547 573 I N 0.952 121.597 120.570 0.124 0.000 2.394 573 I HA -0.126 4.045 4.170 0.000 0.000 0.251 573 I C 3.142 179.373 176.117 0.191 0.000 1.136 573 I CA 0.742 62.080 61.300 0.062 0.000 1.425 573 I CB -0.021 37.934 38.000 -0.075 0.000 1.079 573 I HN 0.261 nan 8.210 nan 0.000 0.425 574 A N 0.730 123.779 122.820 0.382 0.000 1.930 574 A HA -0.125 4.195 4.320 0.000 0.000 0.217 574 A C 2.231 179.943 177.584 0.213 0.000 1.175 574 A CA 1.174 53.438 52.037 0.378 0.000 0.627 574 A CB -0.607 18.572 19.000 0.297 0.000 0.815 574 A HN 0.380 nan 8.150 nan 0.000 0.443 575 L N -1.040 120.279 121.223 0.161 0.000 2.217 575 L HA -0.071 4.270 4.340 0.000 0.000 0.211 575 L C 2.387 179.297 176.870 0.066 0.000 1.107 575 L CA 0.508 55.424 54.840 0.127 0.000 0.783 575 L CB -0.287 41.843 42.059 0.119 0.000 0.919 575 L HN 0.424 nan 8.230 nan 0.000 0.442 576 L N -0.396 120.813 121.223 -0.024 0.000 2.179 576 L HA -0.105 4.235 4.340 0.000 0.000 0.208 576 L C 2.130 178.963 176.870 -0.062 0.000 1.096 576 L CA 1.508 56.252 54.840 -0.160 0.000 0.779 576 L CB -0.274 41.589 42.059 -0.328 0.000 0.922 576 L HN 0.112 nan 8.230 nan 0.000 0.443 577 L N -1.352 119.860 121.223 -0.019 0.000 2.156 577 L HA -0.169 4.172 4.340 0.000 0.000 0.208 577 L C 2.512 179.464 176.870 0.137 0.000 1.095 577 L CA 1.297 56.133 54.840 -0.006 0.000 0.770 577 L CB -0.237 41.816 42.059 -0.010 0.000 0.914 577 L HN 0.380 nan 8.230 nan 0.000 0.439 578 M N -0.605 119.113 119.600 0.197 0.000 2.175 578 M HA -0.203 4.277 4.480 0.000 0.000 0.264 578 M C 2.083 178.632 176.300 0.415 0.000 1.063 578 M CA 1.663 57.171 55.300 0.347 0.000 1.119 578 M CB 0.098 32.891 32.600 0.322 0.000 1.377 578 M HN 0.216 nan 8.290 nan 0.000 0.415 579 L N -0.132 121.265 121.223 0.291 0.000 2.072 579 L HA -0.161 4.179 4.340 0.000 0.000 0.205 579 L C 2.265 179.378 176.870 0.405 0.000 1.079 579 L CA 0.995 56.020 54.840 0.308 0.000 0.752 579 L CB -0.572 41.616 42.059 0.215 0.000 0.906 579 L HN 0.320 nan 8.230 nan 0.000 0.436 580 I N -1.123 119.664 120.570 0.362 0.000 2.361 580 I HA -0.317 3.853 4.170 0.000 0.000 0.251 580 I C 2.294 178.553 176.117 0.237 0.000 1.133 580 I CA 1.341 62.807 61.300 0.277 0.000 1.413 580 I CB -0.358 37.715 38.000 0.123 0.000 1.073 580 I HN 0.534 nan 8.210 nan 0.000 0.424 581 W N 0.217 121.547 121.300 0.050 0.000 2.737 581 W HA -0.086 4.574 4.660 0.000 0.000 0.262 581 W C 1.453 177.858 176.519 -0.189 0.000 1.282 581 W CA 0.816 58.102 57.345 -0.098 0.000 1.386 581 W CB 0.165 29.497 29.460 -0.212 0.000 1.099 581 W HN 0.145 nan 8.180 nan 0.000 0.621 582 Y N 0.156 120.466 120.300 0.017 0.000 2.607 582 Y HA 0.242 4.792 4.550 0.000 0.000 0.276 582 Y C 1.318 177.203 175.900 -0.024 0.000 1.117 582 Y CA 0.298 58.365 58.100 -0.054 0.000 1.273 582 Y CB -0.062 38.459 38.460 0.101 0.000 1.282 582 Y HN -0.536 nan 8.280 nan 0.000 0.514 583 R N 1.961 122.598 120.500 0.228 0.000 2.459 583 R HA 0.275 4.615 4.340 0.000 0.000 0.281 583 R C -2.658 173.743 176.300 0.168 0.000 1.050 583 R CA -1.968 54.228 56.100 0.160 0.000 1.055 583 R CB -0.282 30.111 30.300 0.155 0.000 1.045 583 R HN 0.018 nan 8.270 nan 0.000 0.495 584 P HA 0.074 nan 4.420 nan 0.000 0.284 584 P C 0.923 178.354 177.300 0.220 0.000 1.253 584 P CA -0.346 62.816 63.100 0.105 0.000 0.800 584 P CB 1.000 32.727 31.700 0.045 0.000 0.961 585 V N 3.081 123.085 119.914 0.149 0.000 2.317 585 V HA -0.320 3.800 4.120 0.000 0.000 0.251 585 V C 2.571 178.814 176.094 0.249 0.000 1.065 585 V CA 2.969 65.358 62.300 0.148 0.000 1.049 585 V CB -1.572 30.265 31.823 0.024 0.000 0.651 585 V HN 0.729 nan 8.190 nan 0.000 0.450 586 A N -1.333 121.587 122.820 0.166 0.000 2.178 586 A HA -0.224 4.096 4.320 0.000 0.000 0.218 586 A C 2.145 179.838 177.584 0.180 0.000 1.157 586 A CA 1.628 53.754 52.037 0.150 0.000 0.689 586 A CB -0.472 18.586 19.000 0.096 0.000 0.787 586 A HN 0.659 nan 8.150 nan 0.000 0.465 587 E N -1.647 118.683 120.200 0.216 0.000 2.371 587 E HA 0.065 4.415 4.350 0.000 0.000 0.194 587 E C -0.462 176.230 176.600 0.153 0.000 1.012 587 E CA -0.227 56.256 56.400 0.138 0.000 0.860 587 E CB 0.076 29.754 29.700 -0.037 0.000 0.811 587 E HN 0.612 nan 8.360 nan 0.000 0.502 588 F N 0.502 120.528 119.950 0.127 0.000 2.368 588 F HA 0.372 4.899 4.527 0.000 0.000 0.315 588 F C 0.697 176.561 175.800 0.106 0.000 1.145 588 F CA -0.905 57.183 58.000 0.146 0.000 1.095 588 F CB 0.438 39.533 39.000 0.159 0.000 1.286 588 F HN -0.207 nan 8.300 nan 0.000 0.530 589 A N 1.118 124.110 122.820 0.287 0.000 2.440 589 A HA 0.194 4.515 4.320 0.000 0.000 0.251 589 A C 1.222 178.905 177.584 0.164 0.000 1.089 589 A CA -0.400 51.736 52.037 0.166 0.000 0.779 589 A CB 0.410 19.469 19.000 0.099 0.000 1.022 589 A HN 0.840 nan 8.150 nan 0.000 0.492 590 Q N 2.744 122.615 119.800 0.118 0.000 2.082 590 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 590 Q C 2.131 178.182 176.000 0.086 0.000 1.002 590 Q CA 3.022 58.882 55.803 0.094 0.000 0.868 590 Q CB -0.583 28.196 28.738 0.069 0.000 0.931 590 Q HN 0.960 nan 8.270 nan 0.000 0.414 591 S N -1.300 114.447 115.700 0.079 0.000 2.402 591 S HA -0.165 4.305 4.470 0.000 0.000 0.233 591 S C 1.836 176.487 174.600 0.085 0.000 1.030 591 S CA 1.515 59.757 58.200 0.071 0.000 1.003 591 S CB -0.340 62.897 63.200 0.060 0.000 0.813 591 S HN 0.559 nan 8.310 nan 0.000 0.477 592 I N -0.038 120.603 120.570 0.118 0.000 3.526 592 I HA 0.002 4.172 4.170 0.000 0.000 0.294 592 I C 2.257 178.420 176.117 0.077 0.000 1.229 592 I CA 0.182 61.561 61.300 0.131 0.000 1.408 592 I CB -0.179 37.954 38.000 0.222 0.000 1.127 592 I HN 0.364 nan 8.210 nan 0.000 0.439 593 Q N 0.401 120.242 119.800 0.069 0.000 2.103 593 Q HA -0.296 4.044 4.340 0.000 0.000 0.213 593 Q C 2.139 178.117 176.000 -0.036 0.000 1.008 593 Q CA 2.410 58.203 55.803 -0.017 0.000 0.879 593 Q CB -0.541 28.221 28.738 0.041 0.000 0.946 593 Q HN 0.420 nan 8.270 nan 0.000 0.413 594 S N 0.171 115.875 115.700 0.006 0.000 2.400 594 S HA -0.183 4.287 4.470 0.000 0.000 0.232 594 S C 1.766 176.372 174.600 0.010 0.000 1.025 594 S CA 1.279 59.482 58.200 0.005 0.000 0.993 594 S CB -0.206 63.004 63.200 0.016 0.000 0.808 594 S HN 0.293 nan 8.310 nan 0.000 0.478 595 R N 0.260 120.780 120.500 0.032 0.000 2.127 595 R HA 0.092 4.432 4.340 0.000 0.000 0.217 595 R C 1.811 178.182 176.300 0.118 0.000 1.074 595 R CA 0.644 56.792 56.100 0.081 0.000 0.991 595 R CB -0.042 30.330 30.300 0.119 0.000 0.895 595 R HN 0.286 nan 8.270 nan 0.000 0.450 596 I N 0.297 120.862 120.570 -0.009 0.000 2.233 596 I HA -0.183 3.987 4.170 0.000 0.000 0.243 596 I C 2.290 178.393 176.117 -0.023 0.000 1.093 596 I CA 0.971 62.206 61.300 -0.107 0.000 1.380 596 I CB -0.954 36.669 38.000 -0.628 0.000 1.067 596 I HN -0.006 nan 8.210 nan 0.000 0.413 597 V N 0.997 120.874 119.914 -0.062 0.000 2.324 597 V HA -0.319 3.801 4.120 0.000 0.000 0.250 597 V C 2.584 178.680 176.094 0.004 0.000 1.060 597 V CA 2.071 64.352 62.300 -0.031 0.000 1.042 597 V CB -0.707 31.096 31.823 -0.032 0.000 0.650 597 V HN 0.455 nan 8.190 nan 0.000 0.450 598 E N -1.353 118.848 120.200 0.001 0.000 2.070 598 E HA -0.293 4.057 4.350 0.000 0.000 0.197 598 E C 2.055 178.612 176.600 -0.071 0.000 1.004 598 E CA 2.177 58.547 56.400 -0.051 0.000 0.805 598 E CB -0.196 29.464 29.700 -0.066 0.000 0.744 598 E HN 0.735 nan 8.360 nan 0.000 0.451 599 W N 0.721 122.005 121.300 -0.028 0.000 2.409 599 W HA -0.053 4.608 4.660 0.000 0.000 0.299 599 W C 2.418 178.944 176.519 0.013 0.000 1.203 599 W CA 0.890 58.231 57.345 -0.006 0.000 1.298 599 W CB 0.109 29.563 29.460 -0.010 0.000 1.127 599 W HN -0.004 nan 8.180 nan 0.000 0.528 600 K N 0.361 120.903 120.400 0.236 0.000 2.020 600 K HA -0.248 4.072 4.320 0.000 0.000 0.212 600 K C 1.663 178.335 176.600 0.120 0.000 1.050 600 K CA 2.068 58.447 56.287 0.153 0.000 0.929 600 K CB -0.468 32.057 32.500 0.043 0.000 0.714 600 K HN 0.224 nan 8.250 nan 0.000 0.443 601 E N 0.251 120.485 120.200 0.055 0.000 2.058 601 E HA -0.217 4.133 4.350 0.000 0.000 0.194 601 E C 2.219 178.835 176.600 0.027 0.000 0.997 601 E CA 0.849 57.261 56.400 0.019 0.000 0.801 601 E CB -0.034 29.654 29.700 -0.019 0.000 0.746 601 E HN 0.154 nan 8.360 nan 0.000 0.450 602 R N 0.883 121.386 120.500 0.004 0.000 2.083 602 R HA -0.161 4.179 4.340 0.000 0.000 0.237 602 R C 2.245 178.603 176.300 0.097 0.000 1.137 602 R CA 1.149 57.232 56.100 -0.030 0.000 0.951 602 R CB -0.514 29.664 30.300 -0.203 0.000 0.851 602 R HN 0.173 nan 8.270 nan 0.000 0.434 603 L N 1.580 122.953 121.223 0.251 0.000 2.093 603 L HA -0.121 4.219 4.340 0.000 0.000 0.208 603 L C 1.827 178.963 176.870 0.443 0.000 1.085 603 L CA 1.797 56.883 54.840 0.410 0.000 0.755 603 L CB -0.721 41.648 42.059 0.516 0.000 0.904 603 L HN 0.135 nan 8.230 nan 0.000 0.435 604 D N -0.979 119.597 120.400 0.294 0.000 2.269 604 D HA -0.177 4.463 4.640 0.000 0.000 0.208 604 D C 2.025 178.397 176.300 0.120 0.000 0.963 604 D CA 0.615 54.740 54.000 0.208 0.000 0.864 604 D CB 0.291 41.124 40.800 0.056 0.000 0.936 604 D HN 0.351 nan 8.370 nan 0.000 0.505 605 K N 0.818 121.256 120.400 0.064 0.000 2.305 605 K HA -0.031 4.289 4.320 0.000 0.000 0.199 605 K C 1.570 178.126 176.600 -0.074 0.000 1.047 605 K CA 0.609 56.891 56.287 -0.008 0.000 0.976 605 K CB 0.425 32.907 32.500 -0.030 0.000 0.765 605 K HN -0.045 nan 8.250 nan 0.000 0.474 606 E N -0.510 119.617 120.200 -0.122 0.000 2.216 606 E HA 0.049 4.399 4.350 0.000 0.000 0.192 606 E C -0.419 175.699 176.600 -0.804 0.000 0.973 606 E CA 0.497 56.603 56.400 -0.490 0.000 0.851 606 E CB 0.403 29.718 29.700 -0.642 0.000 0.804 606 E HN 0.095 nan 8.360 nan 0.000 0.477 607 F N 0.347 120.363 119.950 0.111 0.000 2.565 607 F HA 0.208 4.735 4.527 0.000 0.000 0.313 607 F C 0.254 176.194 175.800 0.233 0.000 1.091 607 F CA -1.166 56.909 58.000 0.124 0.000 0.915 607 F CB 1.674 40.677 39.000 0.005 0.000 1.208 607 F HN -0.280 nan 8.300 nan 0.000 0.453 608 S N 3.144 119.052 115.700 0.348 0.000 2.616 608 S HA 0.312 4.782 4.470 0.000 0.000 0.277 608 S C 0.823 175.641 174.600 0.365 0.000 1.234 608 S CA -0.815 57.550 58.200 0.275 0.000 1.028 608 S CB 1.426 64.724 63.200 0.163 0.000 0.988 608 S HN 0.772 nan 8.310 nan 0.000 0.522 609 L N 2.475 123.872 121.223 0.290 0.000 2.081 609 L HA -0.124 4.217 4.340 0.000 0.000 0.212 609 L C 2.574 179.621 176.870 0.295 0.000 1.080 609 L CA 2.726 57.754 54.840 0.313 0.000 0.754 609 L CB -1.848 40.291 42.059 0.132 0.000 0.893 609 L HN 1.043 nan 8.230 nan 0.000 0.433 610 S N -1.603 114.213 115.700 0.193 0.000 2.383 610 S HA -0.123 4.347 4.470 0.000 0.000 0.227 610 S C 2.012 176.699 174.600 0.146 0.000 1.026 610 S CA 1.191 59.473 58.200 0.137 0.000 0.981 610 S CB -0.870 62.381 63.200 0.084 0.000 0.818 610 S HN 0.253 nan 8.310 nan 0.000 0.472 611 V N 0.877 120.906 119.914 0.192 0.000 2.358 611 V HA -0.132 3.988 4.120 0.000 0.000 0.246 611 V C 2.270 178.473 176.094 0.183 0.000 1.047 611 V CA 1.958 64.370 62.300 0.186 0.000 1.035 611 V CB -1.000 30.969 31.823 0.242 0.000 0.658 611 V HN 0.621 nan 8.190 nan 0.000 0.452 612 Y N 0.847 121.214 120.300 0.112 0.000 2.200 612 Y HA -0.207 4.343 4.550 0.000 0.000 0.290 612 Y C 2.647 178.595 175.900 0.081 0.000 1.137 612 Y CA 1.656 59.776 58.100 0.033 0.000 1.163 612 Y CB -0.221 38.279 38.460 0.067 0.000 0.988 612 Y HN 0.190 nan 8.280 nan 0.000 0.518 613 Q N 0.717 120.551 119.800 0.057 0.000 2.170 613 Q HA -0.211 4.130 4.340 0.000 0.000 0.203 613 Q C 2.217 178.209 176.000 -0.013 0.000 0.976 613 Q CA 1.710 57.501 55.803 -0.021 0.000 0.858 613 Q CB -0.330 28.464 28.738 0.094 0.000 0.907 613 Q HN 0.540 nan 8.270 nan 0.000 0.433 614 K N 0.178 120.594 120.400 0.026 0.000 2.097 614 K HA -0.044 4.276 4.320 0.000 0.000 0.205 614 K C 2.135 178.796 176.600 0.102 0.000 1.050 614 K CA 0.767 57.104 56.287 0.084 0.000 0.938 614 K CB 0.046 32.586 32.500 0.067 0.000 0.718 614 K HN 0.105 nan 8.250 nan 0.000 0.442 615 M N 0.543 120.135 119.600 -0.014 0.000 2.080 615 M HA -0.207 4.273 4.480 0.000 0.000 0.260 615 M C 2.027 178.289 176.300 -0.062 0.000 1.068 615 M CA 1.797 57.073 55.300 -0.040 0.000 1.109 615 M CB -0.180 32.349 32.600 -0.120 0.000 1.342 615 M HN 0.075 nan 8.290 nan 0.000 0.405 616 K N -0.444 119.850 120.400 -0.176 0.000 2.057 616 K HA -0.147 4.173 4.320 0.000 0.000 0.206 616 K C 1.821 178.417 176.600 -0.007 0.000 1.050 616 K CA 1.304 57.526 56.287 -0.109 0.000 0.935 616 K CB -0.359 32.052 32.500 -0.149 0.000 0.715 616 K HN 0.178 nan 8.250 nan 0.000 0.439 617 F N 2.993 122.895 119.950 -0.079 0.000 2.126 617 F HA -0.258 4.269 4.527 0.000 0.000 0.299 617 F C 1.748 177.530 175.800 -0.031 0.000 1.096 617 F CA 1.481 59.450 58.000 -0.051 0.000 1.255 617 F CB -0.225 38.754 39.000 -0.035 0.000 0.997 617 F HN 0.026 nan 8.300 nan 0.000 0.479 618 N N 0.601 119.306 118.700 0.008 0.000 2.058 618 N HA -0.170 4.570 4.740 0.000 0.000 0.191 618 N C 2.100 177.567 175.510 -0.073 0.000 1.037 618 N CA 1.909 54.932 53.050 -0.044 0.000 0.848 618 N CB -0.905 37.632 38.487 0.084 0.000 1.021 618 N HN 0.252 nan 8.380 nan 0.000 0.422 619 V N 1.717 121.631 119.914 0.001 0.000 2.380 619 V HA -0.246 3.874 4.120 0.000 0.000 0.251 619 V C 2.360 178.480 176.094 0.044 0.000 1.063 619 V CA 1.843 64.189 62.300 0.077 0.000 1.055 619 V CB -0.997 30.871 31.823 0.076 0.000 0.657 619 V HN 0.327 nan 8.190 nan 0.000 0.455 620 A N -0.812 121.908 122.820 -0.166 0.000 1.902 620 A HA -0.152 4.168 4.320 0.000 0.000 0.217 620 A C 2.043 179.361 177.584 -0.443 0.000 1.181 620 A CA 1.712 53.503 52.037 -0.409 0.000 0.623 620 A CB -0.357 18.385 19.000 -0.430 0.000 0.818 620 A HN 0.427 nan 8.150 nan 0.000 0.443 621 M N -0.693 118.653 119.600 -0.423 0.000 2.563 621 M HA 0.151 4.631 4.480 0.000 0.000 0.231 621 M C 1.176 177.429 176.300 -0.079 0.000 1.136 621 M CA 0.562 55.673 55.300 -0.315 0.000 1.026 621 M CB -1.108 31.229 32.600 -0.438 0.000 1.597 621 M HN 0.673 nan 8.290 nan 0.000 0.495 622 G N 3.077 111.900 108.800 0.038 0.000 2.359 622 G HA2 -0.218 3.742 3.960 0.000 0.000 0.298 622 G HA3 -0.218 3.742 3.960 0.000 0.000 0.298 622 G C 0.314 175.280 174.900 0.110 0.000 1.030 622 G CA 0.590 45.794 45.100 0.173 0.000 1.149 622 G HN 0.746 nan 8.290 nan 0.000 0.512 623 I N -2.855 117.757 120.570 0.069 0.000 3.336 623 I HA 0.573 4.744 4.170 0.000 0.000 0.323 623 I C 0.796 176.954 176.117 0.068 0.000 1.520 623 I CA -0.266 61.068 61.300 0.057 0.000 0.959 623 I CB 0.577 38.597 38.000 0.034 0.000 1.463 623 I HN 1.467 nan 8.210 nan 0.000 0.571 624 G N 1.772 110.618 108.800 0.077 0.000 3.391 624 G HA2 -0.153 3.807 3.960 0.000 0.000 0.675 624 G HA3 -0.153 3.807 3.960 0.000 0.000 0.675 624 G C 0.389 175.354 174.900 0.108 0.000 0.899 624 G CA -0.235 44.909 45.100 0.073 0.000 0.755 624 G HN 0.704 nan 8.290 nan 0.000 0.475 625 V N 1.462 121.450 119.914 0.124 0.000 2.380 625 V HA -0.185 3.935 4.120 0.000 0.000 0.251 625 V C 2.564 178.751 176.094 0.155 0.000 1.063 625 V CA 2.257 64.643 62.300 0.143 0.000 1.055 625 V CB -0.686 31.236 31.823 0.164 0.000 0.657 625 V HN 0.712 nan 8.190 nan 0.000 0.455 626 L N 0.149 121.491 121.223 0.199 0.000 2.645 626 L HA 0.263 4.603 4.340 0.000 0.000 0.234 626 L C 0.551 177.491 176.870 0.116 0.000 1.165 626 L CA -0.216 54.714 54.840 0.150 0.000 0.944 626 L CB -0.737 41.404 42.059 0.136 0.000 1.149 626 L HN 0.322 nan 8.230 nan 0.000 0.446 627 D N 0.000 120.469 120.400 0.114 0.000 6.856 627 D HA 0.000 4.640 4.640 0.000 0.000 0.175 627 D CA 0.000 54.057 54.000 0.095 0.000 0.868 627 D CB 0.000 40.856 40.800 0.094 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683