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 2h1l_1_H 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 0.000 176.628 176.600 0.046 0.000 0.988 266 K CA 0.000 56.307 56.287 0.034 0.000 0.838 266 K CB 0.000 32.515 32.500 0.025 0.000 1.064 267 Q N -0.252 119.584 119.800 0.061 0.000 2.582 267 Q HA 0.498 4.838 4.340 -0.000 0.000 0.173 267 Q C 0.187 176.262 176.000 0.125 0.000 1.068 267 Q CA -0.831 55.024 55.803 0.086 0.000 0.917 267 Q CB 0.386 29.181 28.738 0.095 0.000 2.945 267 Q HN -0.117 nan 8.270 nan 0.000 0.448 268 V N 0.998 121.025 119.914 0.187 0.000 2.644 268 V HA 0.228 4.348 4.120 -0.000 0.000 0.295 268 V C -0.147 176.138 176.094 0.318 0.000 1.053 268 V CA -0.600 61.852 62.300 0.252 0.000 0.987 268 V CB 1.475 33.472 31.823 0.290 0.000 1.006 268 V HN 0.744 nan 8.190 nan 0.000 0.472 269 S N 3.003 118.870 115.700 0.278 0.000 2.464 269 S HA 0.171 4.640 4.470 -0.000 0.000 0.313 269 S C 0.490 175.285 174.600 0.325 0.000 1.078 269 S CA -0.585 57.774 58.200 0.264 0.000 1.096 269 S CB -0.159 63.150 63.200 0.181 0.000 1.032 269 S HN 0.635 nan 8.310 nan 0.000 0.498 270 W N 4.055 125.377 121.300 0.038 0.000 2.338 270 W HA -0.028 4.632 4.660 -0.000 0.000 0.304 270 W C 2.316 178.829 176.519 -0.009 0.000 1.212 270 W CA 0.755 58.105 57.345 0.009 0.000 1.264 270 W CB -0.514 28.955 29.460 0.014 0.000 1.142 270 W HN 0.603 nan 8.180 nan 0.000 0.512 271 K N 0.214 120.769 120.400 0.257 0.000 2.113 271 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 271 K C 1.981 178.661 176.600 0.134 0.000 1.047 271 K CA 1.518 57.897 56.287 0.153 0.000 0.928 271 K CB -0.533 32.032 32.500 0.108 0.000 0.716 271 K HN 0.173 nan 8.250 nan 0.000 0.446 272 L N 0.042 121.356 121.223 0.152 0.000 2.109 272 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 272 L C 2.187 179.139 176.870 0.137 0.000 1.086 272 L CA 0.593 55.553 54.840 0.200 0.000 0.760 272 L CB -0.077 42.139 42.059 0.263 0.000 0.910 272 L HN 0.034 nan 8.230 nan 0.000 0.437 273 V N -0.704 119.156 119.914 -0.090 0.000 2.407 273 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 273 V C 2.444 178.433 176.094 -0.175 0.000 1.055 273 V CA 2.229 64.264 62.300 -0.443 0.000 1.049 273 V CB -0.782 30.624 31.823 -0.696 0.000 0.662 273 V HN 0.498 nan 8.190 nan 0.000 0.455 274 T N -0.692 113.837 114.554 -0.042 0.000 2.915 274 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 274 T C 1.767 176.485 174.700 0.030 0.000 1.071 274 T CA 1.390 63.492 62.100 0.003 0.000 1.132 274 T CB -0.139 68.762 68.868 0.055 0.000 0.878 274 T HN 0.578 nan 8.240 nan 0.000 0.479 275 E N 0.021 120.271 120.200 0.085 0.000 2.046 275 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 275 E C 1.860 178.528 176.600 0.114 0.000 0.982 275 E CA 0.771 57.245 56.400 0.123 0.000 0.800 275 E CB -0.216 29.605 29.700 0.202 0.000 0.756 275 E HN 0.557 nan 8.360 nan 0.000 0.449 276 Y N 0.908 121.205 120.300 -0.005 0.000 2.315 276 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 276 Y C 1.919 177.706 175.900 -0.187 0.000 1.154 276 Y CA 1.356 59.370 58.100 -0.143 0.000 1.229 276 Y CB -0.149 38.157 38.460 -0.256 0.000 0.980 276 Y HN 0.015 nan 8.280 nan 0.000 0.540 277 A N -0.335 122.424 122.820 -0.102 0.000 1.898 277 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 277 A C 2.157 179.646 177.584 -0.159 0.000 1.183 277 A CA 1.437 53.380 52.037 -0.158 0.000 0.622 277 A CB -0.499 18.455 19.000 -0.076 0.000 0.824 277 A HN 0.431 nan 8.150 nan 0.000 0.444 278 M N 0.025 119.570 119.600 -0.091 0.000 2.175 278 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 278 M C 1.290 177.546 176.300 -0.072 0.000 1.063 278 M CA 1.151 56.417 55.300 -0.057 0.000 1.119 278 M CB -1.110 31.485 32.600 -0.009 0.000 1.377 278 M HN 0.463 nan 8.290 nan 0.000 0.415 279 E N -0.638 119.502 120.200 -0.101 0.000 2.494 279 E HA 0.005 4.355 4.350 -0.000 0.000 0.193 279 E C 0.582 177.077 176.600 -0.176 0.000 1.074 279 E CA 0.389 56.748 56.400 -0.069 0.000 0.867 279 E CB 0.145 29.880 29.700 0.059 0.000 0.924 279 E HN 0.421 nan 8.360 nan 0.000 0.502 280 T N -0.166 114.224 114.554 -0.273 0.000 3.087 280 T HA 0.041 4.391 4.350 -0.000 0.000 0.283 280 T C 0.155 174.750 174.700 -0.175 0.000 0.956 280 T CA -0.445 61.478 62.100 -0.295 0.000 0.894 280 T CB 0.536 69.069 68.868 -0.559 0.000 1.160 280 T HN -0.068 nan 8.240 nan 0.000 0.532 281 K N 0.909 121.232 120.400 -0.129 0.000 3.071 281 K HA -0.174 4.145 4.320 -0.000 0.000 0.262 281 K C 0.007 176.557 176.600 -0.083 0.000 0.977 281 K CA 0.170 56.409 56.287 -0.080 0.000 0.721 281 K CB -2.362 30.107 32.500 -0.052 0.000 1.293 281 K HN 0.555 nan 8.250 nan 0.000 0.475 282 C N 2.355 121.588 119.300 -0.112 0.000 2.373 282 C HA 0.223 4.682 4.460 -0.000 0.000 0.354 282 C C 0.958 175.913 174.990 -0.059 0.000 1.249 282 C CA -0.133 58.830 59.018 -0.091 0.000 1.784 282 C CB -0.303 27.365 27.740 -0.120 0.000 2.408 282 C HN 0.486 nan 8.230 nan 0.000 0.542 283 D N 2.499 122.875 120.400 -0.040 0.000 2.538 283 D HA 0.161 4.801 4.640 -0.000 0.000 0.231 283 D C -0.288 175.999 176.300 -0.022 0.000 1.229 283 D CA 0.032 54.016 54.000 -0.027 0.000 0.828 283 D CB -0.090 40.700 40.800 -0.017 0.000 1.035 283 D HN 0.540 nan 8.370 nan 0.000 0.495 284 D N 0.930 121.315 120.400 -0.026 0.000 2.453 284 D HA 0.095 4.735 4.640 -0.000 0.000 0.238 284 D C 1.373 177.658 176.300 -0.025 0.000 1.088 284 D CA -0.622 53.365 54.000 -0.022 0.000 0.854 284 D CB 2.094 42.882 40.800 -0.019 0.000 1.076 284 D HN -0.167 nan 8.370 nan 0.000 0.533 285 V N 4.588 124.487 119.914 -0.025 0.000 2.231 285 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 285 V C 2.664 178.743 176.094 -0.025 0.000 1.054 285 V CA 1.472 63.754 62.300 -0.029 0.000 1.015 285 V CB -0.722 31.084 31.823 -0.028 0.000 0.638 285 V HN 0.605 nan 8.190 nan 0.000 0.444 286 L N -0.908 120.303 121.223 -0.020 0.000 1.971 286 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 286 L C 2.528 179.390 176.870 -0.014 0.000 1.072 286 L CA 1.915 56.745 54.840 -0.016 0.000 0.758 286 L CB -0.603 41.447 42.059 -0.016 0.000 0.889 286 L HN 0.314 nan 8.230 nan 0.000 0.433 287 L N -0.617 120.597 121.223 -0.014 0.000 2.010 287 L HA -0.325 4.015 4.340 -0.000 0.000 0.219 287 L C 2.607 179.473 176.870 -0.007 0.000 1.077 287 L CA 1.573 56.406 54.840 -0.011 0.000 0.773 287 L CB -0.258 41.793 42.059 -0.013 0.000 0.892 287 L HN 0.260 nan 8.230 nan 0.000 0.436 288 L N -0.472 120.747 121.223 -0.007 0.000 1.956 288 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 288 L C 2.368 179.222 176.870 -0.027 0.000 1.073 288 L CA 2.077 56.918 54.840 0.002 0.000 0.762 288 L CB -0.913 41.127 42.059 -0.032 0.000 0.889 288 L HN 0.281 nan 8.230 nan 0.000 0.433 289 L N 0.192 121.405 121.223 -0.017 0.000 2.011 289 L HA -0.240 4.100 4.340 -0.000 0.000 0.225 289 L C 2.320 179.201 176.870 0.017 0.000 1.084 289 L CA 2.574 57.435 54.840 0.035 0.000 0.791 289 L CB -1.599 40.484 42.059 0.039 0.000 0.898 289 L HN 0.446 nan 8.230 nan 0.000 0.440 290 G N -1.552 107.241 108.800 -0.012 0.000 2.422 290 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 290 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 290 G C 1.537 176.374 174.900 -0.106 0.000 1.146 290 G CA 0.949 46.028 45.100 -0.034 0.000 0.769 290 G HN 0.447 nan 8.290 nan 0.000 0.547 291 M N -1.199 118.329 119.600 -0.119 0.000 2.319 291 M HA 0.075 4.555 4.480 -0.000 0.000 0.265 291 M C 2.257 178.175 176.300 -0.636 0.000 1.068 291 M CA 0.843 56.008 55.300 -0.225 0.000 1.118 291 M CB -0.079 32.514 32.600 -0.013 0.000 1.395 291 M HN 0.320 nan 8.290 nan 0.000 0.435 292 Y N 0.684 120.565 120.300 -0.699 0.000 2.420 292 Y HA 0.020 4.570 4.550 -0.000 0.000 0.292 292 Y C 1.825 177.307 175.900 -0.697 0.000 1.119 292 Y CA 0.965 58.465 58.100 -1.002 0.000 1.229 292 Y CB -0.000 37.926 38.460 -0.889 0.000 1.026 292 Y HN 0.071 nan 8.280 nan 0.000 0.554 293 L N -0.210 120.843 121.223 -0.283 0.000 2.362 293 L HA -0.165 4.175 4.340 -0.000 0.000 0.219 293 L C 1.889 178.632 176.870 -0.212 0.000 1.134 293 L CA 1.131 55.888 54.840 -0.138 0.000 0.807 293 L CB -0.351 41.704 42.059 -0.006 0.000 0.927 293 L HN 0.274 nan 8.230 nan 0.000 0.447 294 E N -0.143 119.866 120.200 -0.318 0.000 2.208 294 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 294 E C 1.815 178.400 176.600 -0.025 0.000 0.988 294 E CA 0.887 57.230 56.400 -0.095 0.000 0.828 294 E CB 0.015 29.624 29.700 -0.151 0.000 0.763 294 E HN 0.416 nan 8.360 nan 0.000 0.478 295 F N 1.653 121.427 119.950 -0.294 0.000 2.661 295 F HA -0.056 4.471 4.527 -0.000 0.000 0.298 295 F C 2.386 178.215 175.800 0.048 0.000 1.137 295 F CA 0.639 58.478 58.000 -0.269 0.000 1.454 295 F CB -0.875 37.885 39.000 -0.399 0.000 1.103 295 F HN 0.081 nan 8.300 nan 0.000 0.577 296 Q N -0.307 119.509 119.800 0.026 0.000 2.170 296 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 296 Q C 0.086 176.147 176.000 0.102 0.000 0.976 296 Q CA 1.233 57.006 55.803 -0.051 0.000 0.858 296 Q CB -0.774 27.796 28.738 -0.280 0.000 0.907 296 Q HN 0.313 nan 8.270 nan 0.000 0.433 297 Y N 1.704 122.225 120.300 0.368 0.000 2.299 297 Y HA 0.161 4.711 4.550 -0.000 0.000 0.335 297 Y C 0.746 176.968 175.900 0.536 0.000 1.287 297 Y CA -0.655 57.675 58.100 0.383 0.000 1.424 297 Y CB 0.660 39.285 38.460 0.275 0.000 1.326 297 Y HN 0.032 nan 8.280 nan 0.000 0.567 298 S N 1.799 117.795 115.700 0.493 0.000 2.549 298 S HA 0.037 4.507 4.470 -0.000 0.000 0.283 298 S C 0.150 174.791 174.600 0.069 0.000 1.320 298 S CA -0.594 57.659 58.200 0.087 0.000 1.058 298 S CB -0.393 62.832 63.200 0.042 0.000 0.882 298 S HN 0.612 nan 8.310 nan 0.000 0.498 299 F N 2.904 122.523 119.950 -0.551 0.000 2.639 299 F HA 0.532 5.059 4.527 -0.000 0.000 0.300 299 F C 1.245 176.869 175.800 -0.293 0.000 1.109 299 F CA -0.614 57.067 58.000 -0.532 0.000 1.335 299 F CB 0.159 38.446 39.000 -1.187 0.000 1.014 299 F HN 0.452 nan 8.300 nan 0.000 0.537 300 E N 0.730 120.540 120.200 -0.649 0.000 2.028 300 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 300 E C 1.407 177.822 176.600 -0.308 0.000 0.984 300 E CA 1.042 57.081 56.400 -0.603 0.000 0.800 300 E CB -0.088 29.372 29.700 -0.400 0.000 0.758 300 E HN 0.410 nan 8.360 nan 0.000 0.448 301 M N 0.708 120.212 119.600 -0.161 0.000 2.869 301 M HA 0.104 4.584 4.480 -0.000 0.000 0.338 301 M C -0.261 176.038 176.300 -0.002 0.000 1.227 301 M CA -0.530 54.725 55.300 -0.075 0.000 0.946 301 M CB -0.355 32.213 32.600 -0.053 0.000 1.299 301 M HN -0.018 nan 8.290 nan 0.000 0.518 302 C N 1.701 121.026 119.300 0.041 0.000 2.619 302 C HA 0.185 4.645 4.460 -0.000 0.000 0.389 302 C C 1.827 176.903 174.990 0.143 0.000 1.314 302 C CA -0.311 58.813 59.018 0.178 0.000 1.678 302 C CB -0.875 27.096 27.740 0.385 0.000 2.398 302 C HN 0.725 nan 8.230 nan 0.000 0.582 303 L N 4.221 125.507 121.223 0.104 0.000 2.156 303 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 303 L C 2.497 179.429 176.870 0.103 0.000 1.095 303 L CA 1.251 56.133 54.840 0.070 0.000 0.770 303 L CB -0.482 41.595 42.059 0.030 0.000 0.914 303 L HN 0.707 nan 8.230 nan 0.000 0.439 304 K N -0.871 119.620 120.400 0.152 0.000 2.574 304 K HA -0.041 4.279 4.320 -0.000 0.000 0.193 304 K C 1.504 178.321 176.600 0.362 0.000 1.035 304 K CA 0.254 56.640 56.287 0.165 0.000 0.982 304 K CB -0.079 32.398 32.500 -0.038 0.000 0.795 304 K HN 0.397 nan 8.250 nan 0.000 0.491 305 C N -0.473 119.009 119.300 0.303 0.000 2.463 305 C HA 0.116 4.576 4.460 -0.000 0.000 0.322 305 C C 2.133 177.157 174.990 0.057 0.000 1.556 305 C CA -0.452 58.725 59.018 0.265 0.000 2.225 305 C CB -0.427 27.489 27.740 0.294 0.000 1.995 305 C HN 0.506 nan 8.230 nan 0.000 0.678 306 I N 0.493 121.089 120.570 0.045 0.000 2.953 306 I HA -0.117 4.053 4.170 -0.000 0.000 0.271 306 I C 1.577 177.674 176.117 -0.033 0.000 1.286 306 I CA 1.694 62.986 61.300 -0.013 0.000 1.449 306 I CB -0.586 37.409 38.000 -0.007 0.000 1.086 306 I HN 0.414 nan 8.210 nan 0.000 0.483 307 K N 1.155 121.544 120.400 -0.018 0.000 2.367 307 K HA 0.210 4.530 4.320 -0.000 0.000 0.195 307 K C 0.043 176.603 176.600 -0.066 0.000 1.060 307 K CA -0.242 56.031 56.287 -0.023 0.000 1.022 307 K CB 0.370 32.879 32.500 0.015 0.000 0.894 307 K HN 0.128 nan 8.250 nan 0.000 0.540 308 K N 1.734 122.047 120.400 -0.145 0.000 4.007 308 K HA -0.243 4.077 4.320 -0.000 0.000 0.279 308 K C -0.158 176.459 176.600 0.029 0.000 0.919 308 K CA 0.524 56.570 56.287 -0.401 0.000 0.800 308 K CB -0.998 31.054 32.500 -0.746 0.000 1.572 308 K HN 0.398 nan 8.250 nan 0.000 0.443 309 E N 0.514 120.844 120.200 0.216 0.000 2.079 309 E HA -0.039 4.311 4.350 -0.000 0.000 0.191 309 E C 0.120 176.893 176.600 0.288 0.000 0.961 309 E CA 0.507 57.027 56.400 0.200 0.000 0.823 309 E CB 0.190 29.965 29.700 0.126 0.000 0.789 309 E HN 0.291 nan 8.360 nan 0.000 0.459 310 Q N 0.781 120.796 119.800 0.359 0.000 2.400 310 Q HA 0.193 4.533 4.340 -0.000 0.000 0.255 310 Q C -2.157 173.936 176.000 0.156 0.000 1.008 310 Q CA -2.086 53.871 55.803 0.258 0.000 0.841 310 Q CB 1.296 30.141 28.738 0.179 0.000 1.220 310 Q HN 0.000 nan 8.270 nan 0.000 0.474 311 P HA -0.192 nan 4.420 nan 0.000 0.216 311 P C 1.079 178.219 177.300 -0.268 0.000 1.150 311 P CA 1.498 64.256 63.100 -0.569 0.000 0.843 311 P CB 0.237 31.861 31.700 -0.126 0.000 0.787 312 S N -2.757 112.972 115.700 0.048 0.000 2.584 312 S HA -0.156 4.314 4.470 -0.000 0.000 0.240 312 S C 1.511 176.374 174.600 0.439 0.000 0.975 312 S CA 1.017 59.338 58.200 0.202 0.000 0.949 312 S CB -1.109 62.129 63.200 0.064 0.000 0.761 312 S HN 0.325 nan 8.310 nan 0.000 0.536 313 H N 0.869 120.092 119.070 0.255 0.000 2.302 313 H HA 0.150 4.706 4.556 -0.000 0.000 0.252 313 H C 1.733 177.305 175.328 0.407 0.000 1.017 313 H CA 0.519 56.841 56.048 0.457 0.000 1.404 313 H CB -0.803 29.165 29.762 0.343 0.000 1.394 313 H HN 0.292 nan 8.280 nan 0.000 0.560 314 Y N 1.055 121.500 120.300 0.241 0.000 2.384 314 Y HA 0.039 4.589 4.550 -0.000 0.000 0.289 314 Y C 1.475 177.366 175.900 -0.014 0.000 1.152 314 Y CA 1.028 59.174 58.100 0.078 0.000 1.258 314 Y CB -0.549 38.038 38.460 0.211 0.000 0.979 314 Y HN 0.081 nan 8.280 nan 0.000 0.549 315 K N -0.617 119.585 120.400 -0.330 0.000 2.525 315 K HA -0.003 4.317 4.320 -0.000 0.000 0.192 315 K C -0.097 176.069 176.600 -0.724 0.000 1.029 315 K CA 0.831 56.820 56.287 -0.497 0.000 1.029 315 K CB -0.116 31.917 32.500 -0.778 0.000 0.814 315 K HN 0.539 nan 8.250 nan 0.000 0.503 316 Y N -2.708 117.515 120.300 -0.128 0.000 2.438 316 Y HA 0.066 4.616 4.550 -0.000 0.000 0.274 316 Y C 1.824 177.341 175.900 -0.639 0.000 1.085 316 Y CA -0.563 57.430 58.100 -0.178 0.000 1.199 316 Y CB -0.277 38.306 38.460 0.204 0.000 1.317 316 Y HN 0.144 nan 8.280 nan 0.000 0.545 317 H N 1.387 119.923 119.070 -0.890 0.000 2.325 317 H HA -0.270 4.286 4.556 -0.000 0.000 0.293 317 H C 2.179 177.023 175.328 -0.806 0.000 1.106 317 H CA 2.038 57.418 56.048 -1.114 0.000 1.247 317 H CB 0.308 29.741 29.762 -0.549 0.000 1.359 317 H HN 0.529 nan 8.280 nan 0.000 0.488 318 E N 0.687 120.438 120.200 -0.749 0.000 2.015 318 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 318 E C 2.303 178.542 176.600 -0.602 0.000 0.991 318 E CA 1.029 56.745 56.400 -1.141 0.000 0.802 318 E CB -0.101 29.080 29.700 -0.864 0.000 0.759 318 E HN 0.364 nan 8.360 nan 0.000 0.447 319 K N -0.749 119.389 120.400 -0.436 0.000 2.442 319 K HA -0.181 4.139 4.320 -0.000 0.000 0.199 319 K C 1.260 177.545 176.600 -0.525 0.000 1.044 319 K CA 1.348 57.391 56.287 -0.407 0.000 0.941 319 K CB 0.037 32.311 32.500 -0.376 0.000 0.759 319 K HN 0.343 nan 8.250 nan 0.000 0.472 320 H N -2.288 116.619 119.070 -0.271 0.000 3.255 320 H HA -0.041 4.515 4.556 -0.000 0.000 0.256 320 H C 1.188 176.420 175.328 -0.160 0.000 1.049 320 H CA 0.226 56.147 56.048 -0.211 0.000 1.202 320 H CB -0.074 29.479 29.762 -0.348 0.000 1.497 320 H HN 0.185 nan 8.280 nan 0.000 0.503 321 Y N 2.835 123.024 120.300 -0.185 0.000 2.096 321 Y HA -0.382 4.168 4.550 -0.000 0.000 0.276 321 Y C 2.409 178.305 175.900 -0.006 0.000 1.209 321 Y CA 1.983 60.043 58.100 -0.066 0.000 1.137 321 Y CB -0.547 37.780 38.460 -0.221 0.000 0.956 321 Y HN 0.153 nan 8.280 nan 0.000 0.506 322 A N 0.283 122.969 122.820 -0.222 0.000 1.842 322 A HA -0.333 3.986 4.320 -0.000 0.000 0.217 322 A C 2.334 179.823 177.584 -0.158 0.000 1.206 322 A CA 2.242 54.122 52.037 -0.262 0.000 0.630 322 A CB -1.525 17.426 19.000 -0.083 0.000 0.839 322 A HN 0.741 nan 8.150 nan 0.000 0.447 323 N N -0.400 118.296 118.700 -0.007 0.000 2.069 323 N HA -0.142 4.598 4.740 -0.000 0.000 0.191 323 N C 1.945 177.529 175.510 0.122 0.000 1.031 323 N CA 1.228 54.343 53.050 0.108 0.000 0.852 323 N CB -0.247 38.389 38.487 0.247 0.000 1.018 323 N HN 0.434 nan 8.380 nan 0.000 0.423 324 A N 0.906 123.740 122.820 0.023 0.000 1.958 324 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 324 A C 2.304 179.905 177.584 0.028 0.000 1.178 324 A CA 1.967 53.982 52.037 -0.036 0.000 0.642 324 A CB -1.040 17.847 19.000 -0.187 0.000 0.816 324 A HN 0.523 nan 8.150 nan 0.000 0.453 325 A N -0.099 122.662 122.820 -0.098 0.000 1.933 325 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 325 A C 1.954 179.529 177.584 -0.014 0.000 1.175 325 A CA 1.698 53.667 52.037 -0.113 0.000 0.628 325 A CB -0.451 18.387 19.000 -0.270 0.000 0.814 325 A HN 0.497 nan 8.150 nan 0.000 0.444 326 I N -2.031 118.561 120.570 0.036 0.000 2.333 326 I HA -0.070 4.100 4.170 -0.000 0.000 0.246 326 I C 2.273 178.469 176.117 0.132 0.000 1.106 326 I CA 0.798 62.140 61.300 0.071 0.000 1.411 326 I CB -1.783 36.271 38.000 0.090 0.000 1.082 326 I HN 0.349 nan 8.210 nan 0.000 0.420 327 F N 2.657 122.626 119.950 0.031 0.000 2.120 327 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 327 F C 2.575 178.368 175.800 -0.011 0.000 1.095 327 F CA 1.627 59.649 58.000 0.036 0.000 1.249 327 F CB -0.237 38.848 39.000 0.143 0.000 0.995 327 F HN 0.061 nan 8.300 nan 0.000 0.480 328 A N -0.550 122.345 122.820 0.125 0.000 1.892 328 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 328 A C 1.123 178.645 177.584 -0.103 0.000 1.188 328 A CA 1.885 53.907 52.037 -0.024 0.000 0.631 328 A CB -0.945 18.035 19.000 -0.034 0.000 0.822 328 A HN 0.407 nan 8.150 nan 0.000 0.447 329 D N 0.560 120.920 120.400 -0.067 0.000 2.563 329 D HA 0.378 5.018 4.640 -0.000 0.000 0.222 329 D C -0.476 175.769 176.300 -0.092 0.000 1.145 329 D CA 0.408 54.368 54.000 -0.067 0.000 1.001 329 D CB 0.348 41.131 40.800 -0.029 0.000 1.049 329 D HN 0.172 nan 8.370 nan 0.000 0.515 330 S N 0.536 116.138 115.700 -0.164 0.000 2.579 330 S HA 0.333 4.803 4.470 -0.000 0.000 0.272 330 S C -0.169 174.326 174.600 -0.175 0.000 1.141 330 S CA -0.773 57.322 58.200 -0.175 0.000 0.843 330 S CB 1.403 64.433 63.200 -0.284 0.000 1.122 330 S HN 0.140 nan 8.310 nan 0.000 0.468 331 K N 1.692 122.021 120.400 -0.118 0.000 2.514 331 K HA 0.335 4.655 4.320 -0.000 0.000 0.207 331 K C -0.363 176.179 176.600 -0.096 0.000 1.035 331 K CA -0.068 56.162 56.287 -0.095 0.000 1.113 331 K CB 0.110 32.582 32.500 -0.046 0.000 0.846 331 K HN 0.434 nan 8.250 nan 0.000 0.491 332 N N 0.286 118.894 118.700 -0.154 0.000 2.217 332 N HA 0.032 4.772 4.740 -0.000 0.000 0.239 332 N C 0.529 175.861 175.510 -0.297 0.000 1.330 332 N CA -0.224 52.733 53.050 -0.155 0.000 0.838 332 N CB 0.637 39.100 38.487 -0.040 0.000 1.287 332 N HN 0.032 nan 8.380 nan 0.000 0.498 333 Q N 1.019 120.576 119.800 -0.405 0.000 2.142 333 Q HA -0.279 4.060 4.340 -0.000 0.000 0.213 333 Q C 1.686 177.548 176.000 -0.230 0.000 1.004 333 Q CA 1.746 57.228 55.803 -0.535 0.000 0.883 333 Q CB -0.029 28.356 28.738 -0.588 0.000 0.939 333 Q HN 0.377 nan 8.270 nan 0.000 0.413 334 K N -0.310 119.985 120.400 -0.175 0.000 2.103 334 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 334 K C 1.985 178.499 176.600 -0.145 0.000 1.052 334 K CA 1.472 57.690 56.287 -0.115 0.000 0.945 334 K CB 0.112 32.564 32.500 -0.080 0.000 0.722 334 K HN 0.127 nan 8.250 nan 0.000 0.443 335 T N 1.738 116.187 114.554 -0.176 0.000 2.788 335 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 335 T C 1.804 176.261 174.700 -0.404 0.000 1.044 335 T CA 1.267 63.266 62.100 -0.169 0.000 1.139 335 T CB -0.106 68.724 68.868 -0.063 0.000 0.867 335 T HN 0.177 nan 8.240 nan 0.000 0.454 336 I N 0.871 121.012 120.570 -0.714 0.000 2.090 336 I HA -0.199 3.971 4.170 -0.000 0.000 0.236 336 I C 2.678 178.522 176.117 -0.455 0.000 1.064 336 I CA 1.003 61.650 61.300 -1.089 0.000 1.324 336 I CB -0.664 36.760 38.000 -0.960 0.000 1.044 336 I HN 0.295 nan 8.210 nan 0.000 0.399 337 C N 0.346 119.487 119.300 -0.266 0.000 2.396 337 C HA -0.194 4.266 4.460 -0.000 0.000 0.277 337 C C 2.842 177.763 174.990 -0.114 0.000 1.231 337 C CA 0.647 59.566 59.018 -0.165 0.000 1.775 337 C CB -1.187 26.497 27.740 -0.093 0.000 2.036 337 C HN 0.546 nan 8.230 nan 0.000 0.484 338 Q N 0.358 120.095 119.800 -0.104 0.000 2.096 338 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 338 Q C 2.175 178.171 176.000 -0.007 0.000 0.982 338 Q CA 1.636 57.413 55.803 -0.043 0.000 0.850 338 Q CB -0.544 28.180 28.738 -0.024 0.000 0.901 338 Q HN 0.786 nan 8.270 nan 0.000 0.422 339 Q N -0.799 119.007 119.800 0.011 0.000 2.083 339 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 339 Q C 1.878 177.909 176.000 0.052 0.000 0.969 339 Q CA 1.168 57.026 55.803 0.092 0.000 0.838 339 Q CB -0.015 28.879 28.738 0.261 0.000 0.900 339 Q HN 0.361 nan 8.270 nan 0.000 0.436 340 A N -0.259 122.560 122.820 -0.002 0.000 1.933 340 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 340 A C 2.064 179.634 177.584 -0.023 0.000 1.175 340 A CA 1.473 53.496 52.037 -0.024 0.000 0.628 340 A CB -0.403 18.541 19.000 -0.095 0.000 0.814 340 A HN 0.303 nan 8.150 nan 0.000 0.444 341 V N -0.032 119.866 119.914 -0.027 0.000 2.788 341 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 341 V C 1.875 177.967 176.094 -0.003 0.000 1.068 341 V CA 1.659 63.946 62.300 -0.021 0.000 1.090 341 V CB -0.523 31.285 31.823 -0.025 0.000 0.710 341 V HN 0.437 nan 8.190 nan 0.000 0.467 342 D N 0.246 120.653 120.400 0.011 0.000 2.178 342 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 342 D C 2.249 178.563 176.300 0.023 0.000 0.974 342 D CA 1.628 55.642 54.000 0.023 0.000 0.841 342 D CB -0.025 40.798 40.800 0.040 0.000 0.953 342 D HN 0.371 nan 8.370 nan 0.000 0.478 343 T N 0.370 114.937 114.554 0.023 0.000 2.701 343 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 343 T C 2.282 176.988 174.700 0.010 0.000 1.040 343 T CA 0.839 62.952 62.100 0.022 0.000 1.147 343 T CB -0.321 68.562 68.868 0.026 0.000 0.865 343 T HN -0.043 nan 8.240 nan 0.000 0.426 344 V N 1.816 121.730 119.914 -0.000 0.000 2.332 344 V HA -0.140 3.980 4.120 -0.000 0.000 0.248 344 V C 2.506 178.598 176.094 -0.002 0.000 1.055 344 V CA 1.459 63.753 62.300 -0.009 0.000 1.038 344 V CB -0.737 31.072 31.823 -0.024 0.000 0.651 344 V HN 0.444 nan 8.190 nan 0.000 0.450 345 L N -0.408 120.816 121.223 0.002 0.000 2.201 345 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 345 L C 2.652 179.529 176.870 0.011 0.000 1.105 345 L CA 1.351 56.196 54.840 0.007 0.000 0.775 345 L CB -0.716 41.350 42.059 0.012 0.000 0.913 345 L HN 0.412 nan 8.230 nan 0.000 0.440 346 A N 0.387 123.214 122.820 0.013 0.000 1.854 346 A HA -0.237 4.083 4.320 -0.000 0.000 0.214 346 A C 2.268 179.859 177.584 0.012 0.000 1.192 346 A CA 1.733 53.779 52.037 0.015 0.000 0.611 346 A CB -0.407 18.603 19.000 0.018 0.000 0.832 346 A HN 0.199 nan 8.150 nan 0.000 0.442 347 K N 0.532 120.938 120.400 0.010 0.000 2.089 347 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 347 K C 1.859 178.463 176.600 0.007 0.000 1.048 347 K CA 2.264 58.556 56.287 0.008 0.000 0.926 347 K CB -0.321 32.182 32.500 0.005 0.000 0.714 347 K HN 0.519 nan 8.250 nan 0.000 0.448 348 K N -0.433 119.971 120.400 0.006 0.000 2.057 348 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 348 K C 2.275 178.881 176.600 0.009 0.000 1.049 348 K CA 1.391 57.682 56.287 0.007 0.000 0.931 348 K CB -0.222 32.282 32.500 0.007 0.000 0.714 348 K HN 0.001 nan 8.250 nan 0.000 0.440 349 R N 1.509 122.014 120.500 0.009 0.000 2.083 349 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 349 R C 1.968 178.273 176.300 0.008 0.000 1.137 349 R CA 1.454 57.560 56.100 0.009 0.000 0.951 349 R CB -0.853 29.454 30.300 0.011 0.000 0.851 349 R HN 0.005 nan 8.270 nan 0.000 0.434 350 V N 1.001 120.920 119.914 0.008 0.000 2.261 350 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 350 V C 1.789 177.887 176.094 0.007 0.000 1.047 350 V CA 2.332 64.637 62.300 0.007 0.000 1.015 350 V CB -0.671 31.157 31.823 0.008 0.000 0.642 350 V HN 0.313 nan 8.190 nan 0.000 0.446 351 D N 0.792 121.197 120.400 0.008 0.000 2.104 351 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 351 D C 2.333 178.639 176.300 0.011 0.000 0.994 351 D CA 1.859 55.864 54.000 0.009 0.000 0.830 351 D CB -0.451 40.354 40.800 0.008 0.000 0.959 351 D HN 0.590 nan 8.370 nan 0.000 0.452 352 S N -0.835 114.872 115.700 0.012 0.000 2.584 352 S HA -0.039 4.431 4.470 -0.000 0.000 0.240 352 S C 1.698 176.300 174.600 0.003 0.000 0.975 352 S CA 0.488 58.695 58.200 0.012 0.000 0.949 352 S CB -0.182 63.022 63.200 0.007 0.000 0.761 352 S HN 0.247 nan 8.310 nan 0.000 0.536 353 L N -0.920 120.305 121.223 0.003 0.000 2.730 353 L HA 0.291 4.631 4.340 -0.000 0.000 0.236 353 L C 2.479 179.350 176.870 0.000 0.000 1.061 353 L CA 0.245 55.084 54.840 -0.001 0.000 0.898 353 L CB 0.134 42.193 42.059 -0.001 0.000 1.270 353 L HN 0.238 nan 8.230 nan 0.000 0.500 354 Q N -0.403 119.399 119.800 0.003 0.000 2.392 354 Q HA 0.234 4.573 4.340 -0.000 0.000 0.219 354 Q C 0.319 176.322 176.000 0.005 0.000 0.895 354 Q CA 0.104 55.910 55.803 0.004 0.000 0.929 354 Q CB 1.069 29.810 28.738 0.004 0.000 1.077 354 Q HN 0.329 nan 8.270 nan 0.000 0.532 355 L N 0.467 121.694 121.223 0.007 0.000 2.439 355 L HA 0.274 4.614 4.340 -0.000 0.000 0.259 355 L C 0.386 177.264 176.870 0.012 0.000 1.129 355 L CA -0.315 54.530 54.840 0.008 0.000 0.803 355 L CB 1.396 43.460 42.059 0.008 0.000 1.161 355 L HN -0.103 nan 8.230 nan 0.000 0.462 356 T N 0.345 114.906 114.554 0.012 0.000 2.907 356 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 356 T C 1.267 175.987 174.700 0.033 0.000 1.004 356 T CA -0.553 61.558 62.100 0.018 0.000 1.063 356 T CB 0.895 69.772 68.868 0.014 0.000 0.992 356 T HN 0.540 nan 8.240 nan 0.000 0.483 357 R N 2.151 122.685 120.500 0.058 0.000 2.159 357 R HA -0.222 4.118 4.340 -0.000 0.000 0.249 357 R C 2.041 178.385 176.300 0.074 0.000 1.136 357 R CA 2.341 58.522 56.100 0.135 0.000 0.951 357 R CB -0.546 29.828 30.300 0.122 0.000 0.876 357 R HN 0.811 nan 8.270 nan 0.000 0.440 358 E N 0.878 121.084 120.200 0.010 0.000 2.160 358 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 358 E C 2.033 178.572 176.600 -0.103 0.000 0.991 358 E CA 1.251 57.610 56.400 -0.069 0.000 0.810 358 E CB 0.093 29.764 29.700 -0.049 0.000 0.742 358 E HN 0.437 nan 8.360 nan 0.000 0.466 359 Q N -0.457 119.311 119.800 -0.054 0.000 2.123 359 Q HA -0.122 4.218 4.340 -0.000 0.000 0.199 359 Q C 2.201 178.150 176.000 -0.086 0.000 0.966 359 Q CA 1.362 57.132 55.803 -0.056 0.000 0.845 359 Q CB -0.005 28.720 28.738 -0.021 0.000 0.907 359 Q HN 0.382 nan 8.270 nan 0.000 0.439 360 M N 0.145 119.694 119.600 -0.085 0.000 2.086 360 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 360 M C 2.134 178.259 176.300 -0.292 0.000 1.067 360 M CA 1.458 56.681 55.300 -0.127 0.000 1.116 360 M CB -0.272 32.313 32.600 -0.025 0.000 1.348 360 M HN 0.231 nan 8.290 nan 0.000 0.407 361 L N -0.446 120.504 121.223 -0.455 0.000 1.994 361 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 361 L C 2.524 179.147 176.870 -0.411 0.000 1.071 361 L CA 1.565 56.047 54.840 -0.596 0.000 0.745 361 L CB -0.666 40.973 42.059 -0.701 0.000 0.892 361 L HN 0.352 nan 8.230 nan 0.000 0.431 362 T N -0.339 114.029 114.554 -0.310 0.000 2.665 362 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 362 T C 1.642 176.320 174.700 -0.035 0.000 1.035 362 T CA 1.655 63.662 62.100 -0.154 0.000 1.151 362 T CB -0.333 68.484 68.868 -0.084 0.000 0.862 362 T HN 0.344 nan 8.240 nan 0.000 0.438 363 N N 0.692 119.358 118.700 -0.057 0.000 2.120 363 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 363 N C 2.076 177.590 175.510 0.007 0.000 1.024 363 N CA 1.034 54.074 53.050 -0.017 0.000 0.852 363 N CB -0.313 38.155 38.487 -0.031 0.000 1.003 363 N HN 0.247 nan 8.380 nan 0.000 0.424 364 R N 0.657 121.143 120.500 -0.022 0.000 2.070 364 R HA -0.007 4.333 4.340 -0.000 0.000 0.233 364 R C 1.961 178.357 176.300 0.161 0.000 1.137 364 R CA 1.105 57.220 56.100 0.026 0.000 0.945 364 R CB -1.016 29.256 30.300 -0.047 0.000 0.845 364 R HN 0.026 nan 8.270 nan 0.000 0.430 365 F N 1.564 121.469 119.950 -0.076 0.000 2.091 365 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 365 F C 2.181 177.967 175.800 -0.023 0.000 1.103 365 F CA 1.668 59.650 58.000 -0.031 0.000 1.228 365 F CB -0.926 38.084 39.000 0.016 0.000 0.984 365 F HN 0.182 nan 8.300 nan 0.000 0.477 366 N N 0.396 119.216 118.700 0.200 0.000 2.036 366 N HA -0.209 4.531 4.740 -0.000 0.000 0.195 366 N C 1.558 177.101 175.510 0.054 0.000 1.037 366 N CA 1.868 54.983 53.050 0.108 0.000 0.855 366 N CB -0.556 37.982 38.487 0.084 0.000 1.033 366 N HN 0.275 nan 8.380 nan 0.000 0.423 367 D N 1.291 121.716 120.400 0.042 0.000 2.106 367 D HA -0.147 4.493 4.640 -0.000 0.000 0.191 367 D C 2.269 178.558 176.300 -0.020 0.000 0.997 367 D CA 0.658 54.665 54.000 0.012 0.000 0.834 367 D CB -0.508 40.296 40.800 0.006 0.000 0.956 367 D HN 0.256 nan 8.370 nan 0.000 0.448 368 L N 0.366 121.565 121.223 -0.040 0.000 2.043 368 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 368 L C 2.697 179.474 176.870 -0.153 0.000 1.075 368 L CA 0.801 55.573 54.840 -0.113 0.000 0.752 368 L CB -0.468 41.485 42.059 -0.176 0.000 0.891 368 L HN 0.070 nan 8.230 nan 0.000 0.432 369 L N -0.696 120.451 121.223 -0.127 0.000 2.012 369 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 369 L C 2.380 179.237 176.870 -0.022 0.000 1.073 369 L CA 1.311 56.068 54.840 -0.137 0.000 0.748 369 L CB -0.720 41.318 42.059 -0.034 0.000 0.891 369 L HN 0.306 nan 8.230 nan 0.000 0.431 370 D N -0.239 120.172 120.400 0.018 0.000 2.116 370 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 370 D C 2.280 178.591 176.300 0.018 0.000 0.998 370 D CA 1.250 55.278 54.000 0.047 0.000 0.836 370 D CB -0.131 40.691 40.800 0.037 0.000 0.951 370 D HN 0.213 nan 8.370 nan 0.000 0.449 371 R N -0.018 120.459 120.500 -0.038 0.000 2.091 371 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 371 R C 2.529 178.749 176.300 -0.134 0.000 1.136 371 R CA 1.090 57.143 56.100 -0.078 0.000 0.959 371 R CB -0.123 30.114 30.300 -0.104 0.000 0.856 371 R HN 0.179 nan 8.270 nan 0.000 0.437 372 M N 0.312 119.807 119.600 -0.176 0.000 2.108 372 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 372 M C 1.574 177.955 176.300 0.136 0.000 1.066 372 M CA 1.528 56.697 55.300 -0.218 0.000 1.107 372 M CB -0.293 32.057 32.600 -0.416 0.000 1.356 372 M HN 0.077 nan 8.290 nan 0.000 0.406 373 D N 0.628 121.191 120.400 0.273 0.000 2.106 373 D HA -0.172 4.468 4.640 -0.000 0.000 0.191 373 D C 1.804 178.221 176.300 0.196 0.000 0.997 373 D CA 1.443 55.655 54.000 0.353 0.000 0.834 373 D CB -0.316 40.635 40.800 0.251 0.000 0.956 373 D HN 0.261 nan 8.370 nan 0.000 0.448 374 I N 0.353 120.985 120.570 0.103 0.000 2.353 374 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 374 I C 2.361 178.487 176.117 0.015 0.000 1.119 374 I CA 0.748 62.093 61.300 0.076 0.000 1.417 374 I CB -0.184 37.864 38.000 0.080 0.000 1.078 374 I HN -0.047 nan 8.210 nan 0.000 0.421 375 M N -0.497 119.039 119.600 -0.108 0.000 2.065 375 M HA -0.269 4.211 4.480 -0.000 0.000 0.259 375 M C 1.401 177.518 176.300 -0.306 0.000 1.071 375 M CA 2.140 57.242 55.300 -0.329 0.000 1.109 375 M CB -0.224 31.946 32.600 -0.717 0.000 1.313 375 M HN 0.140 nan 8.290 nan 0.000 0.408 376 F N 0.431 120.398 119.950 0.029 0.000 2.773 376 F HA 0.291 4.818 4.527 -0.000 0.000 0.304 376 F C 1.547 177.393 175.800 0.078 0.000 1.129 376 F CA -0.061 57.981 58.000 0.070 0.000 1.378 376 F CB -1.372 37.729 39.000 0.167 0.000 1.095 376 F HN 0.116 nan 8.300 nan 0.000 0.565 377 G N 0.111 109.024 108.800 0.188 0.000 2.486 377 G HA2 0.185 4.145 3.960 -0.000 0.000 0.272 377 G HA3 0.185 4.145 3.960 -0.000 0.000 0.272 377 G C 1.159 176.114 174.900 0.092 0.000 1.426 377 G CA 0.318 45.494 45.100 0.127 0.000 1.058 377 G HN 0.266 nan 8.290 nan 0.000 0.531 378 S N -1.631 114.104 115.700 0.058 0.000 2.388 378 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 378 S C 2.287 176.906 174.600 0.031 0.000 1.034 378 S CA 1.856 60.079 58.200 0.038 0.000 0.963 378 S CB -0.881 62.329 63.200 0.017 0.000 0.827 378 S HN 0.858 nan 8.310 nan 0.000 0.481 379 T N -0.296 114.274 114.554 0.027 0.000 2.995 379 T HA 0.262 4.612 4.350 -0.000 0.000 0.269 379 T C 1.242 175.965 174.700 0.038 0.000 1.091 379 T CA 0.523 62.632 62.100 0.015 0.000 1.128 379 T CB -0.987 67.879 68.868 -0.005 0.000 0.891 379 T HN 0.503 nan 8.240 nan 0.000 0.492 380 G N 1.069 109.899 108.800 0.050 0.000 2.570 380 G HA2 0.423 4.383 3.960 -0.000 0.000 0.276 380 G HA3 0.423 4.383 3.960 -0.000 0.000 0.276 380 G C -0.099 174.831 174.900 0.051 0.000 1.346 380 G CA -0.142 44.983 45.100 0.041 0.000 1.034 380 G HN 0.770 nan 8.290 nan 0.000 0.512 381 S N -2.183 113.547 115.700 0.050 0.000 2.630 381 S HA 0.590 5.060 4.470 -0.000 0.000 0.173 381 S C -0.430 174.242 174.600 0.119 0.000 1.048 381 S CA 0.011 58.259 58.200 0.080 0.000 1.172 381 S CB 0.531 63.771 63.200 0.066 0.000 1.638 381 S HN 1.593 nan 8.310 nan 0.000 0.429 382 A N 1.045 123.962 122.820 0.161 0.000 2.385 382 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 382 A C -0.758 177.109 177.584 0.473 0.000 1.094 382 A CA -0.437 51.781 52.037 0.302 0.000 0.729 382 A CB 0.919 19.994 19.000 0.125 0.000 1.194 382 A HN 0.384 nan 8.150 nan 0.000 0.442 383 D N 2.835 123.486 120.400 0.418 0.000 2.368 383 D HA -0.013 4.627 4.640 -0.000 0.000 0.268 383 D C 1.082 177.676 176.300 0.490 0.000 1.298 383 D CA -0.024 54.181 54.000 0.342 0.000 0.938 383 D CB 0.484 41.387 40.800 0.172 0.000 1.101 383 D HN 0.491 nan 8.370 nan 0.000 0.509 384 I N 4.111 124.883 120.570 0.337 0.000 2.657 384 I HA -0.194 3.976 4.170 -0.000 0.000 0.261 384 I C 1.814 178.134 176.117 0.338 0.000 1.212 384 I CA 1.373 62.709 61.300 0.060 0.000 1.453 384 I CB -0.081 37.804 38.000 -0.191 0.000 1.092 384 I HN 0.531 nan 8.210 nan 0.000 0.452 385 E N 0.108 120.553 120.200 0.409 0.000 2.112 385 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 385 E C 1.973 178.735 176.600 0.270 0.000 0.979 385 E CA 0.870 57.545 56.400 0.458 0.000 0.814 385 E CB -0.044 29.828 29.700 0.286 0.000 0.762 385 E HN 0.621 nan 8.360 nan 0.000 0.460 386 E N -0.308 120.036 120.200 0.241 0.000 2.047 386 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 386 E C 1.688 178.496 176.600 0.347 0.000 0.987 386 E CA 1.179 57.717 56.400 0.230 0.000 0.799 386 E CB -0.167 29.578 29.700 0.076 0.000 0.752 386 E HN 0.400 nan 8.360 nan 0.000 0.449 387 W N 0.233 121.665 121.300 0.219 0.000 2.392 387 W HA -0.112 4.548 4.660 0.000 0.000 0.279 387 W C 2.199 178.742 176.519 0.040 0.000 1.225 387 W CA 0.526 57.980 57.345 0.181 0.000 1.233 387 W CB -0.195 29.445 29.460 0.299 0.000 1.122 387 W HN 0.101 nan 8.180 nan 0.000 0.561 388 M N -0.124 119.538 119.600 0.103 0.000 2.175 388 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 388 M C 2.224 178.533 176.300 0.014 0.000 1.063 388 M CA 1.691 56.878 55.300 -0.189 0.000 1.119 388 M CB -1.785 30.323 32.600 -0.820 0.000 1.377 388 M HN 0.066 nan 8.290 nan 0.000 0.415 389 A N 0.040 122.924 122.820 0.107 0.000 1.883 389 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 389 A C 2.388 180.087 177.584 0.191 0.000 1.186 389 A CA 2.038 54.178 52.037 0.171 0.000 0.624 389 A CB -1.518 17.656 19.000 0.290 0.000 0.822 389 A HN 0.501 nan 8.150 nan 0.000 0.444 390 G N -0.506 108.392 108.800 0.163 0.000 2.469 390 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.220 390 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.220 390 G C 1.483 176.523 174.900 0.234 0.000 1.136 390 G CA 1.351 46.528 45.100 0.129 0.000 0.759 390 G HN 0.362 nan 8.290 nan 0.000 0.562 391 V N 1.345 121.397 119.914 0.229 0.000 2.407 391 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 391 V C 3.259 179.578 176.094 0.374 0.000 1.055 391 V CA 1.951 64.415 62.300 0.274 0.000 1.049 391 V CB -0.783 31.151 31.823 0.185 0.000 0.662 391 V HN 0.495 nan 8.190 nan 0.000 0.455 392 A N -1.034 121.989 122.820 0.338 0.000 1.873 392 A HA -0.244 4.076 4.320 -0.000 0.000 0.215 392 A C 1.951 179.668 177.584 0.221 0.000 1.186 392 A CA 1.688 53.855 52.037 0.217 0.000 0.616 392 A CB -0.867 18.113 19.000 -0.033 0.000 0.823 392 A HN 0.674 nan 8.150 nan 0.000 0.442 393 W N 0.656 121.999 121.300 0.072 0.000 2.333 393 W HA -0.180 4.480 4.660 -0.000 0.000 0.316 393 W C 1.790 178.353 176.519 0.074 0.000 1.215 393 W CA 2.058 59.431 57.345 0.047 0.000 1.278 393 W CB -0.312 29.140 29.460 -0.014 0.000 1.154 393 W HN 0.253 nan 8.180 nan 0.000 0.486 394 L N -0.605 120.874 121.223 0.427 0.000 2.265 394 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 394 L C 2.494 179.414 176.870 0.083 0.000 1.117 394 L CA 1.165 56.171 54.840 0.277 0.000 0.782 394 L CB -0.940 41.291 42.059 0.287 0.000 0.914 394 L HN 0.159 nan 8.230 nan 0.000 0.441 395 H N -1.116 117.997 119.070 0.071 0.000 2.551 395 H HA 0.007 4.563 4.556 -0.000 0.000 0.266 395 H C 1.658 176.971 175.328 -0.025 0.000 0.977 395 H CA 0.784 56.861 56.048 0.047 0.000 1.163 395 H CB 0.436 30.307 29.762 0.181 0.000 1.381 395 H HN 0.393 nan 8.280 nan 0.000 0.581 396 C N 0.071 119.353 119.300 -0.030 0.000 2.926 396 C HA 0.079 4.539 4.460 -0.000 0.000 0.272 396 C C 2.506 177.369 174.990 -0.212 0.000 1.249 396 C CA -0.415 58.550 59.018 -0.089 0.000 1.691 396 C CB -0.683 26.983 27.740 -0.124 0.000 1.983 396 C HN 0.390 nan 8.230 nan 0.000 0.615 397 L N 0.072 121.107 121.223 -0.314 0.000 2.109 397 L HA 0.265 4.604 4.340 -0.000 0.000 0.207 397 L C 0.225 176.954 176.870 -0.234 0.000 1.086 397 L CA 2.154 56.798 54.840 -0.326 0.000 0.760 397 L CB -0.127 41.788 42.059 -0.241 0.000 0.910 397 L HN 0.187 nan 8.230 nan 0.000 0.437 398 L N -1.104 119.984 121.223 -0.225 0.000 2.466 398 L HA 0.541 4.881 4.340 -0.000 0.000 0.258 398 L C -2.458 174.286 176.870 -0.210 0.000 0.973 398 L CA -1.636 53.053 54.840 -0.252 0.000 0.826 398 L CB 1.624 43.498 42.059 -0.309 0.000 1.372 398 L HN -0.207 nan 8.230 nan 0.000 0.409 399 P HA 0.185 nan 4.420 nan 0.000 0.268 399 P C -0.814 176.417 177.300 -0.116 0.000 1.204 399 P CA -0.024 63.010 63.100 -0.109 0.000 0.768 399 P CB 0.262 31.909 31.700 -0.088 0.000 0.842 400 K N 1.043 121.399 120.400 -0.073 0.000 3.071 400 K HA -0.270 4.050 4.320 -0.000 0.000 0.262 400 K C 0.955 177.456 176.600 -0.165 0.000 0.977 400 K CA 0.144 56.400 56.287 -0.051 0.000 0.721 400 K CB -1.344 31.162 32.500 0.010 0.000 1.293 400 K HN 0.369 nan 8.250 nan 0.000 0.475 401 M N 2.122 121.478 119.600 -0.406 0.000 2.163 401 M HA -0.269 4.211 4.480 -0.000 0.000 0.258 401 M C 1.943 178.115 176.300 -0.213 0.000 1.071 401 M CA 2.692 57.770 55.300 -0.369 0.000 1.093 401 M CB -0.354 31.897 32.600 -0.583 0.000 1.285 401 M HN 0.458 nan 8.290 nan 0.000 0.420 402 D N -1.241 118.975 120.400 -0.308 0.000 2.191 402 D HA -0.183 4.456 4.640 -0.000 0.000 0.195 402 D C 1.618 177.937 176.300 0.032 0.000 1.003 402 D CA 2.260 56.179 54.000 -0.134 0.000 0.867 402 D CB -0.895 39.706 40.800 -0.332 0.000 0.926 402 D HN 0.505 nan 8.370 nan 0.000 0.450 403 S N -0.293 115.431 115.700 0.041 0.000 2.395 403 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 403 S C 2.321 177.048 174.600 0.212 0.000 1.027 403 S CA 0.571 58.856 58.200 0.141 0.000 0.965 403 S CB -0.086 63.180 63.200 0.110 0.000 0.812 403 S HN 0.199 nan 8.310 nan 0.000 0.482 404 V N 1.741 121.746 119.914 0.152 0.000 2.261 404 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 404 V C 2.348 178.658 176.094 0.360 0.000 1.047 404 V CA 1.541 63.994 62.300 0.254 0.000 1.015 404 V CB -0.802 31.107 31.823 0.143 0.000 0.642 404 V HN 0.320 nan 8.190 nan 0.000 0.446 405 V N -0.727 119.333 119.914 0.243 0.000 2.231 405 V HA -0.355 3.765 4.120 -0.000 0.000 0.248 405 V C 2.210 178.469 176.094 0.275 0.000 1.054 405 V CA 2.813 65.261 62.300 0.247 0.000 1.015 405 V CB -0.889 31.048 31.823 0.189 0.000 0.638 405 V HN 0.654 nan 8.190 nan 0.000 0.444 406 Y N 1.417 121.791 120.300 0.123 0.000 2.081 406 Y HA -0.328 4.222 4.550 -0.000 0.000 0.280 406 Y C 2.396 178.338 175.900 0.071 0.000 1.163 406 Y CA 2.219 60.354 58.100 0.059 0.000 1.135 406 Y CB -0.749 37.726 38.460 0.025 0.000 0.970 406 Y HN 0.335 nan 8.280 nan 0.000 0.498 407 D N -0.374 120.122 120.400 0.160 0.000 2.157 407 D HA -0.258 4.382 4.640 -0.000 0.000 0.191 407 D C 2.027 178.365 176.300 0.063 0.000 1.004 407 D CA 1.764 55.844 54.000 0.134 0.000 0.854 407 D CB -0.783 40.264 40.800 0.413 0.000 0.936 407 D HN 0.426 nan 8.370 nan 0.000 0.446 408 F N 1.053 120.916 119.950 -0.146 0.000 2.051 408 F HA -0.129 4.398 4.527 -0.000 0.000 0.296 408 F C 2.212 177.737 175.800 -0.459 0.000 1.122 408 F CA 1.178 58.760 58.000 -0.696 0.000 1.201 408 F CB -0.591 37.975 39.000 -0.725 0.000 0.978 408 F HN -0.073 nan 8.300 nan 0.000 0.472 409 L N 0.030 121.073 121.223 -0.300 0.000 2.089 409 L HA -0.307 4.033 4.340 -0.000 0.000 0.213 409 L C 2.581 179.148 176.870 -0.504 0.000 1.079 409 L CA 1.394 56.014 54.840 -0.366 0.000 0.758 409 L CB -0.858 41.079 42.059 -0.204 0.000 0.891 409 L HN 0.115 nan 8.230 nan 0.000 0.433 410 K N -0.310 119.735 120.400 -0.593 0.000 1.984 410 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 410 K C 2.214 178.466 176.600 -0.581 0.000 1.046 410 K CA 1.690 57.560 56.287 -0.696 0.000 0.934 410 K CB -1.274 30.777 32.500 -0.748 0.000 0.717 410 K HN 0.397 nan 8.250 nan 0.000 0.438 411 C N 1.420 120.465 119.300 -0.425 0.000 2.403 411 C HA -0.097 4.363 4.460 -0.000 0.000 0.279 411 C C 2.480 177.218 174.990 -0.419 0.000 1.269 411 C CA 0.770 59.619 59.018 -0.282 0.000 1.774 411 C CB -0.684 26.974 27.740 -0.137 0.000 1.993 411 C HN 0.347 nan 8.230 nan 0.000 0.496 412 M N -0.264 118.940 119.600 -0.659 0.000 2.388 412 M HA 0.038 4.518 4.480 -0.000 0.000 0.265 412 M C 2.259 178.318 176.300 -0.400 0.000 1.088 412 M CA 0.975 55.880 55.300 -0.659 0.000 1.134 412 M CB -1.382 30.724 32.600 -0.823 0.000 1.384 412 M HN 0.406 nan 8.290 nan 0.000 0.447 413 V N -0.858 118.901 119.914 -0.259 0.000 2.535 413 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 413 V C 2.076 178.165 176.094 -0.007 0.000 1.045 413 V CA 1.180 63.424 62.300 -0.093 0.000 1.058 413 V CB -0.308 31.431 31.823 -0.140 0.000 0.689 413 V HN 0.337 nan 8.190 nan 0.000 0.461 414 Y N 0.024 120.232 120.300 -0.152 0.000 2.181 414 Y HA -0.121 4.429 4.550 -0.000 0.000 0.288 414 Y C 1.560 177.388 175.900 -0.119 0.000 1.146 414 Y CA 0.919 58.951 58.100 -0.113 0.000 1.164 414 Y CB 0.058 38.463 38.460 -0.092 0.000 0.982 414 Y HN 0.388 nan 8.280 nan 0.000 0.515 415 N N 1.328 120.036 118.700 0.012 0.000 2.671 415 N HA -0.233 4.507 4.740 -0.000 0.000 0.261 415 N C -1.073 174.424 175.510 -0.021 0.000 1.053 415 N CA 0.094 53.100 53.050 -0.073 0.000 0.732 415 N CB -1.188 37.215 38.487 -0.140 0.000 0.887 415 N HN 0.300 nan 8.380 nan 0.000 0.546 416 I N 1.860 122.439 120.570 0.015 0.000 2.395 416 I HA 0.231 4.400 4.170 -0.000 0.000 0.289 416 I C -1.745 174.385 176.117 0.023 0.000 1.023 416 I CA -1.913 59.393 61.300 0.010 0.000 1.350 416 I CB 0.994 39.007 38.000 0.022 0.000 1.409 416 I HN 0.135 nan 8.210 nan 0.000 0.507 417 P HA -0.159 nan 4.420 nan 0.000 0.261 417 P C -0.015 177.309 177.300 0.040 0.000 1.158 417 P CA 0.471 63.586 63.100 0.024 0.000 0.758 417 P CB 0.233 31.938 31.700 0.008 0.000 0.763 418 K N 1.376 121.809 120.400 0.054 0.000 3.088 418 K HA -0.241 4.079 4.320 -0.000 0.000 0.273 418 K C -0.525 176.124 176.600 0.081 0.000 1.111 418 K CA 1.178 57.498 56.287 0.056 0.000 0.803 418 K CB -1.059 31.459 32.500 0.031 0.000 1.226 418 K HN 0.502 nan 8.250 nan 0.000 0.485 419 K N -0.202 120.263 120.400 0.108 0.000 3.481 419 K HA 0.170 4.490 4.320 -0.000 0.000 0.166 419 K C -0.110 176.580 176.600 0.150 0.000 1.032 419 K CA -0.363 56.011 56.287 0.144 0.000 0.776 419 K CB 0.602 33.174 32.500 0.121 0.000 0.797 419 K HN 0.112 nan 8.250 nan 0.000 0.516 420 R N -0.361 120.240 120.500 0.169 0.000 2.531 420 R HA 0.195 4.535 4.340 -0.000 0.000 0.316 420 R C -0.353 175.933 176.300 -0.024 0.000 0.955 420 R CA -0.131 55.990 56.100 0.036 0.000 1.120 420 R CB 0.644 30.926 30.300 -0.031 0.000 1.361 420 R HN 0.039 nan 8.270 nan 0.000 0.534 421 Y N -0.535 119.902 120.300 0.228 0.000 2.409 421 Y HA 0.338 4.888 4.550 -0.000 0.000 0.339 421 Y C -0.352 176.005 175.900 0.761 0.000 1.033 421 Y CA -0.987 57.346 58.100 0.388 0.000 1.094 421 Y CB 1.183 39.805 38.460 0.271 0.000 1.210 421 Y HN -0.120 nan 8.280 nan 0.000 0.456 422 W N 3.870 125.478 121.300 0.514 0.000 2.627 422 W HA 0.594 5.254 4.660 -0.000 0.000 0.339 422 W C -1.326 175.326 176.519 0.221 0.000 1.058 422 W CA -1.294 56.284 57.345 0.388 0.000 1.223 422 W CB 1.494 31.130 29.460 0.294 0.000 1.389 422 W HN 0.208 nan 8.180 nan 0.000 0.541 423 L N 4.303 125.625 121.223 0.164 0.000 2.316 423 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 423 L C -1.510 175.496 176.870 0.226 0.000 1.006 423 L CA -0.556 54.164 54.840 -0.199 0.000 0.836 423 L CB 0.244 41.733 42.059 -0.950 0.000 1.221 423 L HN 0.069 nan 8.230 nan 0.000 0.418 424 F N 4.504 124.495 119.950 0.068 0.000 2.350 424 F HA 0.448 4.974 4.527 -0.000 0.000 0.365 424 F C 0.381 176.189 175.800 0.014 0.000 1.122 424 F CA -0.807 57.271 58.000 0.129 0.000 1.139 424 F CB 0.785 39.766 39.000 -0.031 0.000 1.220 424 F HN 0.414 nan 8.300 nan 0.000 0.499 425 K N 2.236 122.789 120.400 0.253 0.000 2.394 425 K HA 0.717 5.037 4.320 -0.000 0.000 0.260 425 K C -0.203 176.468 176.600 0.119 0.000 0.967 425 K CA -0.354 56.000 56.287 0.112 0.000 0.855 425 K CB 1.318 33.850 32.500 0.053 0.000 1.101 425 K HN 0.834 nan 8.250 nan 0.000 0.433 426 G N 3.626 112.446 108.800 0.034 0.000 2.623 426 G HA2 0.391 4.351 3.960 -0.000 0.000 0.290 426 G HA3 0.391 4.351 3.960 -0.000 0.000 0.290 426 G C -3.198 171.677 174.900 -0.041 0.000 1.437 426 G CA -1.041 44.072 45.100 0.022 0.000 0.798 426 G HN 0.315 nan 8.290 nan 0.000 0.488 427 P HA 0.328 nan 4.420 nan 0.000 0.286 427 P C 0.163 177.427 177.300 -0.061 0.000 1.293 427 P CA -0.634 62.429 63.100 -0.060 0.000 0.770 427 P CB 0.549 32.220 31.700 -0.049 0.000 1.206 428 I N 0.980 121.515 120.570 -0.059 0.000 2.648 428 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 428 I C 1.105 177.192 176.117 -0.049 0.000 1.153 428 I CA 0.616 61.885 61.300 -0.052 0.000 1.426 428 I CB -1.260 36.712 38.000 -0.046 0.000 1.381 428 I HN 0.652 nan 8.210 nan 0.000 0.571 429 D N 4.227 124.598 120.400 -0.048 0.000 2.737 429 D HA -0.166 4.474 4.640 -0.000 0.000 0.238 429 D C 0.728 177.008 176.300 -0.032 0.000 1.157 429 D CA 0.942 54.917 54.000 -0.041 0.000 0.694 429 D CB 0.073 40.847 40.800 -0.043 0.000 1.021 429 D HN 0.818 nan 8.370 nan 0.000 0.420 430 S N -0.896 114.782 115.700 -0.036 0.000 2.578 430 S HA 0.478 4.948 4.470 -0.000 0.000 0.228 430 S C 1.532 176.151 174.600 0.032 0.000 1.022 430 S CA 0.847 59.043 58.200 -0.006 0.000 0.967 430 S CB 1.578 64.780 63.200 0.004 0.000 0.914 430 S HN 0.825 nan 8.310 nan 0.000 0.515 431 G N 2.455 111.237 108.800 -0.030 0.000 2.352 431 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.204 431 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.204 431 G C 0.909 175.620 174.900 -0.315 0.000 1.004 431 G CA 0.359 45.455 45.100 -0.007 0.000 0.648 431 G HN 0.574 nan 8.290 nan 0.000 0.491 432 K N 1.051 121.015 120.400 -0.728 0.000 2.013 432 K HA -0.161 4.159 4.320 -0.000 0.000 0.225 432 K C 2.057 178.503 176.600 -0.256 0.000 1.056 432 K CA 2.945 58.711 56.287 -0.869 0.000 0.971 432 K CB -1.731 30.461 32.500 -0.513 0.000 0.731 432 K HN 0.415 nan 8.250 nan 0.000 0.450 433 T N 0.644 115.123 114.554 -0.125 0.000 2.746 433 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 433 T C 1.902 176.606 174.700 0.006 0.000 1.039 433 T CA 2.024 64.112 62.100 -0.020 0.000 1.142 433 T CB -0.920 67.936 68.868 -0.020 0.000 0.866 433 T HN 0.508 nan 8.240 nan 0.000 0.444 434 T N 2.316 116.861 114.554 -0.014 0.000 2.737 434 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 434 T C 1.837 176.576 174.700 0.065 0.000 1.040 434 T CA 1.064 63.174 62.100 0.016 0.000 1.142 434 T CB -0.434 68.454 68.868 0.032 0.000 0.861 434 T HN 0.136 nan 8.240 nan 0.000 0.456 435 L N 1.159 122.437 121.223 0.091 0.000 2.102 435 L HA 0.367 4.706 4.340 -0.000 0.000 0.202 435 L C 2.686 179.683 176.870 0.211 0.000 1.076 435 L CA 1.632 56.563 54.840 0.152 0.000 0.761 435 L CB -1.139 41.005 42.059 0.142 0.000 0.921 435 L HN 0.202 nan 8.230 nan 0.000 0.444 436 A N -0.301 122.710 122.820 0.317 0.000 1.986 436 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 436 A C 2.387 180.010 177.584 0.065 0.000 1.171 436 A CA 1.950 54.098 52.037 0.185 0.000 0.640 436 A CB -1.085 17.984 19.000 0.115 0.000 0.811 436 A HN 0.591 nan 8.150 nan 0.000 0.451 437 A N -0.303 122.558 122.820 0.067 0.000 1.872 437 A HA 0.264 4.584 4.320 -0.000 0.000 0.214 437 A C 2.536 180.150 177.584 0.050 0.000 1.187 437 A CA 1.847 53.909 52.037 0.042 0.000 0.614 437 A CB -1.106 17.910 19.000 0.027 0.000 0.826 437 A HN 1.030 nan 8.150 nan 0.000 0.442 438 A N -0.016 122.841 122.820 0.063 0.000 1.865 438 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 438 A C 2.182 179.812 177.584 0.078 0.000 1.191 438 A CA 1.612 53.693 52.037 0.072 0.000 0.623 438 A CB -0.819 18.233 19.000 0.087 0.000 0.826 438 A HN 0.467 nan 8.150 nan 0.000 0.444 439 L N -1.104 120.161 121.223 0.071 0.000 2.043 439 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 439 L C 2.570 179.514 176.870 0.123 0.000 1.075 439 L CA 1.331 56.217 54.840 0.077 0.000 0.752 439 L CB -0.586 41.410 42.059 -0.105 0.000 0.891 439 L HN 0.471 nan 8.230 nan 0.000 0.432 440 L N -0.006 121.265 121.223 0.080 0.000 2.079 440 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 440 L C 2.387 179.307 176.870 0.083 0.000 1.081 440 L CA 1.879 56.768 54.840 0.082 0.000 0.752 440 L CB -0.545 41.539 42.059 0.042 0.000 0.896 440 L HN 0.272 nan 8.230 nan 0.000 0.433 441 E N -1.323 118.919 120.200 0.069 0.000 2.230 441 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 441 E C 2.124 178.759 176.600 0.058 0.000 0.987 441 E CA 0.550 56.983 56.400 0.055 0.000 0.841 441 E CB -0.009 29.719 29.700 0.048 0.000 0.783 441 E HN 0.437 nan 8.360 nan 0.000 0.481 442 L N 0.467 121.739 121.223 0.082 0.000 2.017 442 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 442 L C 1.995 178.951 176.870 0.143 0.000 1.073 442 L CA 1.849 56.741 54.840 0.088 0.000 0.745 442 L CB -0.479 41.662 42.059 0.136 0.000 0.894 442 L HN 0.235 nan 8.230 nan 0.000 0.432 443 C N 0.279 119.668 119.300 0.149 0.000 2.634 443 C HA 0.619 5.079 4.460 -0.000 0.000 0.268 443 C C 1.193 176.194 174.990 0.019 0.000 1.322 443 C CA -0.170 58.877 59.018 0.048 0.000 1.737 443 C CB -1.685 26.191 27.740 0.228 0.000 1.976 443 C HN 0.854 nan 8.230 nan 0.000 0.547 444 G N 0.089 108.935 108.800 0.076 0.000 2.850 444 G HA2 0.430 4.390 3.960 -0.000 0.000 0.686 444 G HA3 0.430 4.390 3.960 -0.000 0.000 0.686 444 G C -0.116 174.843 174.900 0.099 0.000 1.164 444 G CA -0.235 44.902 45.100 0.061 0.000 0.826 444 G HN 1.183 nan 8.290 nan 0.000 0.586 445 G N 1.392 110.226 108.800 0.057 0.000 2.552 445 G HA2 0.723 4.683 3.960 -0.000 0.000 0.137 445 G HA3 0.723 4.683 3.960 -0.000 0.000 0.137 445 G C -1.178 173.722 174.900 0.000 0.000 1.135 445 G CA 0.238 45.357 45.100 0.032 0.000 1.047 445 G HN 1.014 nan 8.290 nan 0.000 0.501 446 K N -0.517 119.865 120.400 -0.030 0.000 2.551 446 K HA 0.700 5.020 4.320 -0.000 0.000 0.269 446 K C -1.167 175.398 176.600 -0.058 0.000 0.949 446 K CA -0.432 55.836 56.287 -0.031 0.000 0.849 446 K CB 2.521 35.006 32.500 -0.025 0.000 1.411 446 K HN 1.008 nan 8.250 nan 0.000 0.432 447 A N 2.984 125.785 122.820 -0.031 0.000 2.271 447 A HA 0.643 4.963 4.320 -0.000 0.000 0.317 447 A C -0.554 177.029 177.584 -0.002 0.000 1.245 447 A CA -0.678 51.340 52.037 -0.032 0.000 0.857 447 A CB 0.230 19.232 19.000 0.003 0.000 1.175 447 A HN 0.526 nan 8.150 nan 0.000 0.512 448 L N 2.486 123.700 121.223 -0.014 0.000 2.296 448 L HA 0.370 4.710 4.340 -0.000 0.000 0.286 448 L C 0.123 177.127 176.870 0.222 0.000 1.023 448 L CA -0.576 54.331 54.840 0.112 0.000 0.812 448 L CB 1.582 43.735 42.059 0.157 0.000 1.223 448 L HN 0.860 nan 8.230 nan 0.000 0.421 449 N N 2.036 120.836 118.700 0.167 0.000 2.439 449 N HA 0.138 4.878 4.740 -0.000 0.000 0.243 449 N C 0.061 175.657 175.510 0.144 0.000 1.088 449 N CA -0.200 52.937 53.050 0.145 0.000 0.940 449 N CB 1.223 39.765 38.487 0.091 0.000 1.180 449 N HN 0.410 nan 8.380 nan 0.000 0.505 450 V N 4.395 124.401 119.914 0.154 0.000 3.170 450 V HA 0.215 4.335 4.120 -0.000 0.000 0.354 450 V C 0.469 176.558 176.094 -0.008 0.000 1.350 450 V CA 0.049 62.383 62.300 0.056 0.000 1.244 450 V CB -0.665 31.141 31.823 -0.029 0.000 1.222 450 V HN 0.717 nan 8.190 nan 0.000 0.478 451 N N -0.127 118.582 118.700 0.016 0.000 2.388 451 N HA 0.209 4.949 4.740 -0.000 0.000 0.176 451 N C 0.704 176.207 175.510 -0.012 0.000 1.062 451 N CA 0.165 53.210 53.050 -0.009 0.000 0.895 451 N CB 0.438 38.930 38.487 0.008 0.000 1.018 451 N HN 0.399 nan 8.380 nan 0.000 0.456 452 L N 1.796 123.022 121.223 0.006 0.000 2.476 452 L HA 0.203 4.543 4.340 -0.000 0.000 0.255 452 L C -1.827 175.040 176.870 -0.005 0.000 1.218 452 L CA -1.455 53.389 54.840 0.007 0.000 0.819 452 L CB -0.308 41.765 42.059 0.023 0.000 1.119 452 L HN -0.162 nan 8.230 nan 0.000 0.485 453 P HA -0.046 nan 4.420 nan 0.000 0.266 453 P C 0.198 177.494 177.300 -0.007 0.000 1.193 453 P CA -0.103 62.992 63.100 -0.008 0.000 0.770 453 P CB 0.391 32.092 31.700 0.002 0.000 0.836 454 L N 1.232 122.441 121.223 -0.024 0.000 2.622 454 L HA -0.060 4.280 4.340 -0.000 0.000 0.233 454 L C 1.365 178.230 176.870 -0.008 0.000 1.156 454 L CA 1.400 56.219 54.840 -0.035 0.000 0.866 454 L CB -1.025 40.997 42.059 -0.061 0.000 0.980 454 L HN 0.282 nan 8.230 nan 0.000 0.448 455 D N 0.426 120.834 120.400 0.013 0.000 2.264 455 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 455 D C 1.583 177.940 176.300 0.094 0.000 0.966 455 D CA 0.948 54.972 54.000 0.040 0.000 0.864 455 D CB 0.058 40.879 40.800 0.036 0.000 0.933 455 D HN 0.341 nan 8.370 nan 0.000 0.499 456 R N -0.346 120.213 120.500 0.100 0.000 2.600 456 R HA 0.215 4.555 4.340 -0.000 0.000 0.392 456 R C 1.095 177.491 176.300 0.159 0.000 1.032 456 R CA -0.181 56.033 56.100 0.189 0.000 1.139 456 R CB 0.397 30.780 30.300 0.139 0.000 1.400 456 R HN 0.031 nan 8.270 nan 0.000 0.566 457 L N 1.419 122.681 121.223 0.065 0.000 2.072 457 L HA -0.031 4.309 4.340 -0.000 0.000 0.205 457 L C 1.718 178.587 176.870 -0.001 0.000 1.079 457 L CA 1.680 56.528 54.840 0.014 0.000 0.752 457 L CB -0.264 41.760 42.059 -0.059 0.000 0.906 457 L HN 0.145 nan 8.230 nan 0.000 0.436 458 N N -0.995 117.669 118.700 -0.060 0.000 2.348 458 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 458 N C 1.712 177.109 175.510 -0.189 0.000 1.019 458 N CA 1.452 54.406 53.050 -0.160 0.000 0.880 458 N CB -0.178 38.136 38.487 -0.290 0.000 0.965 458 N HN 0.384 nan 8.380 nan 0.000 0.437 459 F N 0.525 120.505 119.950 0.050 0.000 2.446 459 F HA 0.053 4.580 4.527 -0.000 0.000 0.292 459 F C 2.395 178.236 175.800 0.069 0.000 1.096 459 F CA 0.149 58.184 58.000 0.058 0.000 1.438 459 F CB 0.135 39.160 39.000 0.042 0.000 1.107 459 F HN -0.096 nan 8.300 nan 0.000 0.546 460 E N 1.067 121.411 120.200 0.241 0.000 2.106 460 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 460 E C 1.907 178.625 176.600 0.196 0.000 0.984 460 E CA 1.202 57.713 56.400 0.185 0.000 0.806 460 E CB -0.379 29.412 29.700 0.151 0.000 0.750 460 E HN 0.366 nan 8.360 nan 0.000 0.458 461 L N -0.735 120.603 121.223 0.193 0.000 2.465 461 L HA 0.089 4.429 4.340 -0.000 0.000 0.224 461 L C 2.158 179.205 176.870 0.295 0.000 1.145 461 L CA 0.640 55.648 54.840 0.281 0.000 0.834 461 L CB -0.351 41.831 42.059 0.204 0.000 0.944 461 L HN 0.225 nan 8.230 nan 0.000 0.451 462 G N 0.338 109.264 108.800 0.210 0.000 2.448 462 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.218 462 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.218 462 G C 1.494 176.488 174.900 0.157 0.000 1.135 462 G CA 0.826 46.035 45.100 0.181 0.000 0.784 462 G HN 0.346 nan 8.290 nan 0.000 0.543 463 V N -1.675 118.328 119.914 0.149 0.000 3.444 463 V HA 0.392 4.512 4.120 -0.000 0.000 0.271 463 V C 2.289 178.427 176.094 0.074 0.000 1.188 463 V CA 1.100 63.460 62.300 0.100 0.000 1.168 463 V CB -0.473 31.401 31.823 0.085 0.000 0.810 463 V HN 0.297 nan 8.190 nan 0.000 0.500 464 A N 0.055 122.940 122.820 0.109 0.000 2.278 464 A HA 0.426 4.746 4.320 -0.000 0.000 0.212 464 A C 0.919 178.485 177.584 -0.029 0.000 1.213 464 A CA -0.106 51.939 52.037 0.013 0.000 0.840 464 A CB -0.554 18.482 19.000 0.060 0.000 0.866 464 A HN 0.588 nan 8.150 nan 0.000 0.489 465 I N 1.150 121.739 120.570 0.032 0.000 2.533 465 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 465 I C -0.227 175.888 176.117 -0.003 0.000 1.109 465 I CA 0.111 61.424 61.300 0.021 0.000 1.412 465 I CB 0.315 38.344 38.000 0.047 0.000 1.396 465 I HN 0.218 nan 8.210 nan 0.000 0.543 466 D N 3.738 124.126 120.400 -0.020 0.000 2.907 466 D HA -0.149 4.491 4.640 -0.000 0.000 0.226 466 D C -0.329 175.961 176.300 -0.017 0.000 1.141 466 D CA 0.830 54.822 54.000 -0.014 0.000 0.779 466 D CB -0.721 40.081 40.800 0.003 0.000 1.095 466 D HN 0.414 nan 8.370 nan 0.000 0.430 467 Q N -0.865 118.900 119.800 -0.057 0.000 2.282 467 Q HA 0.369 4.709 4.340 -0.000 0.000 0.260 467 Q C 0.894 176.854 176.000 -0.067 0.000 0.964 467 Q CA -0.672 55.102 55.803 -0.048 0.000 0.880 467 Q CB 1.120 29.802 28.738 -0.093 0.000 1.286 467 Q HN 0.133 nan 8.270 nan 0.000 0.445 468 F N 2.712 122.592 119.950 -0.118 0.000 2.102 468 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 468 F C 0.429 176.122 175.800 -0.179 0.000 1.105 468 F CA 0.962 58.883 58.000 -0.133 0.000 1.239 468 F CB 0.411 39.349 39.000 -0.104 0.000 0.991 468 F HN 0.526 nan 8.300 nan 0.000 0.474 469 L N -1.427 119.693 121.223 -0.172 0.000 2.479 469 L HA 0.748 5.088 4.340 -0.000 0.000 0.255 469 L C -1.748 175.002 176.870 -0.200 0.000 1.026 469 L CA -0.938 53.734 54.840 -0.280 0.000 0.842 469 L CB 2.002 43.976 42.059 -0.142 0.000 1.444 469 L HN -0.342 nan 8.230 nan 0.000 0.409 470 V N 1.506 121.273 119.914 -0.246 0.000 2.876 470 V HA 0.804 4.923 4.120 -0.000 0.000 0.312 470 V C -1.012 174.951 176.094 -0.217 0.000 1.085 470 V CA -0.484 61.666 62.300 -0.251 0.000 0.945 470 V CB 2.468 34.081 31.823 -0.349 0.000 1.017 470 V HN 0.699 nan 8.190 nan 0.000 0.428 471 V N 4.052 123.811 119.914 -0.258 0.000 2.588 471 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 471 V C -1.146 174.800 176.094 -0.246 0.000 1.042 471 V CA -0.532 61.667 62.300 -0.169 0.000 0.877 471 V CB 1.808 33.594 31.823 -0.063 0.000 0.996 471 V HN 0.685 nan 8.190 nan 0.000 0.425 472 F N 2.429 122.469 119.950 0.150 0.000 2.329 472 F HA 0.429 4.956 4.527 -0.000 0.000 0.362 472 F C 0.823 176.672 175.800 0.083 0.000 1.113 472 F CA -0.582 57.492 58.000 0.122 0.000 1.212 472 F CB 0.611 39.694 39.000 0.139 0.000 1.509 472 F HN 0.405 nan 8.300 nan 0.000 0.546 473 E N 2.927 123.242 120.200 0.192 0.000 2.376 473 E HA -0.048 4.302 4.350 -0.000 0.000 0.266 473 E C 0.164 176.841 176.600 0.128 0.000 1.009 473 E CA 0.278 56.754 56.400 0.126 0.000 0.902 473 E CB 0.316 30.063 29.700 0.078 0.000 0.972 473 E HN 0.492 nan 8.360 nan 0.000 0.439 474 D N 2.121 122.584 120.400 0.105 0.000 3.091 474 D HA -0.172 4.467 4.640 -0.000 0.000 0.215 474 D C -0.837 175.536 176.300 0.121 0.000 1.214 474 D CA 0.380 54.442 54.000 0.103 0.000 0.870 474 D CB -0.255 40.591 40.800 0.077 0.000 0.874 474 D HN 0.059 nan 8.370 nan 0.000 0.393 475 V N 3.194 123.188 119.914 0.134 0.000 2.427 475 V HA 0.077 4.197 4.120 -0.000 0.000 0.268 475 V C 0.981 177.132 176.094 0.095 0.000 1.046 475 V CA -0.064 62.292 62.300 0.092 0.000 0.970 475 V CB 1.375 33.238 31.823 0.068 0.000 1.001 475 V HN 0.123 nan 8.190 nan 0.000 0.476 476 K N 3.145 123.542 120.400 -0.004 0.000 2.218 476 K HA 0.609 4.929 4.320 -0.000 0.000 0.276 476 K C 0.542 176.816 176.600 -0.544 0.000 1.022 476 K CA 0.164 56.337 56.287 -0.189 0.000 0.946 476 K CB 1.412 33.844 32.500 -0.113 0.000 1.000 476 K HN 0.887 nan 8.250 nan 0.000 0.468 477 G N 0.147 108.093 108.800 -1.424 0.000 3.243 477 G HA2 0.508 4.468 3.960 -0.000 0.000 0.248 477 G HA3 0.508 4.468 3.960 -0.000 0.000 0.248 477 G C -1.077 173.347 174.900 -0.793 0.000 1.267 477 G CA -0.552 44.003 45.100 -0.908 0.000 0.906 477 G HN 0.557 nan 8.290 nan 0.000 0.592 478 T N -4.121 110.224 114.554 -0.349 0.000 2.893 478 T HA 0.601 4.950 4.350 -0.000 0.000 0.291 478 T C 0.605 175.318 174.700 0.022 0.000 1.028 478 T CA 0.380 62.399 62.100 -0.136 0.000 0.995 478 T CB 1.671 70.484 68.868 -0.093 0.000 1.051 478 T HN 2.356 nan 8.240 nan 0.000 0.470 479 G N 0.267 109.114 108.800 0.079 0.000 2.154 479 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.186 479 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.186 479 G C 0.640 175.625 174.900 0.142 0.000 1.000 479 G CA -0.065 45.094 45.100 0.097 0.000 0.664 479 G HN 1.461 nan 8.290 nan 0.000 0.513 480 G N -0.173 108.759 108.800 0.219 0.000 3.502 480 G HA2 0.465 4.425 3.960 -0.000 0.000 0.267 480 G HA3 0.465 4.425 3.960 -0.000 0.000 0.267 480 G C 0.925 175.880 174.900 0.092 0.000 1.090 480 G CA 0.907 46.102 45.100 0.159 0.000 0.795 480 G HN 0.406 nan 8.290 nan 0.000 0.535 481 E N 0.722 120.969 120.200 0.079 0.000 2.130 481 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 481 E C 2.559 179.175 176.600 0.028 0.000 0.998 481 E CA 1.302 57.731 56.400 0.049 0.000 0.806 481 E CB -0.290 29.431 29.700 0.036 0.000 0.738 481 E HN 0.353 nan 8.360 nan 0.000 0.459 482 S N 0.301 116.014 115.700 0.023 0.000 2.356 482 S HA -0.151 4.318 4.470 -0.000 0.000 0.223 482 S C 1.659 176.258 174.600 -0.002 0.000 1.032 482 S CA 0.851 59.057 58.200 0.009 0.000 1.005 482 S CB -0.021 63.184 63.200 0.008 0.000 0.867 482 S HN 0.060 nan 8.310 nan 0.000 0.449 483 R N 1.206 121.699 120.500 -0.011 0.000 2.328 483 R HA 0.120 4.460 4.340 -0.000 0.000 0.200 483 R C -0.343 175.936 176.300 -0.035 0.000 0.983 483 R CA 0.510 56.588 56.100 -0.036 0.000 1.062 483 R CB -1.095 29.161 30.300 -0.073 0.000 0.956 483 R HN 0.417 nan 8.270 nan 0.000 0.479 484 D N 0.499 120.893 120.400 -0.010 0.000 2.746 484 D HA -0.166 4.474 4.640 -0.000 0.000 0.236 484 D C -0.747 175.554 176.300 0.002 0.000 1.129 484 D CA 0.823 54.822 54.000 -0.002 0.000 0.691 484 D CB -1.289 39.504 40.800 -0.010 0.000 1.077 484 D HN 0.231 nan 8.370 nan 0.000 0.432 485 L N -0.199 121.039 121.223 0.025 0.000 2.346 485 L HA 0.517 4.857 4.340 -0.000 0.000 0.276 485 L C -2.037 174.945 176.870 0.188 0.000 1.006 485 L CA -1.861 53.021 54.840 0.071 0.000 0.817 485 L CB 1.840 43.861 42.059 -0.064 0.000 1.272 485 L HN -0.288 nan 8.230 nan 0.000 0.421 486 P HA 0.157 nan 4.420 nan 0.000 0.275 486 P C -0.720 176.648 177.300 0.113 0.000 1.228 486 P CA -0.212 62.967 63.100 0.131 0.000 0.786 486 P CB 0.896 32.650 31.700 0.091 0.000 0.927 487 S N 0.593 116.306 115.700 0.021 0.000 2.592 487 S HA 0.647 5.117 4.470 -0.000 0.000 0.271 487 S C 0.509 175.039 174.600 -0.117 0.000 1.326 487 S CA 0.113 58.267 58.200 -0.078 0.000 1.024 487 S CB 0.663 63.832 63.200 -0.051 0.000 0.921 487 S HN 0.676 nan 8.310 nan 0.000 0.527 488 G N 0.384 109.061 108.800 -0.205 0.000 2.788 488 G HA2 0.477 4.437 3.960 -0.000 0.000 0.293 488 G HA3 0.477 4.437 3.960 -0.000 0.000 0.293 488 G C -1.212 173.593 174.900 -0.159 0.000 1.392 488 G CA -0.504 44.498 45.100 -0.163 0.000 0.810 488 G HN 0.466 nan 8.290 nan 0.000 0.508 489 Q N 0.023 119.750 119.800 -0.123 0.000 2.206 489 Q HA 0.235 4.575 4.340 -0.000 0.000 0.265 489 Q C 1.429 177.354 176.000 -0.126 0.000 0.866 489 Q CA 0.200 55.934 55.803 -0.115 0.000 1.073 489 Q CB 1.153 29.840 28.738 -0.085 0.000 1.165 489 Q HN 0.660 nan 8.270 nan 0.000 0.465 490 G N 0.909 109.623 108.800 -0.143 0.000 2.471 490 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.211 490 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.211 490 G C 1.310 176.111 174.900 -0.166 0.000 1.194 490 G CA -0.016 45.000 45.100 -0.139 0.000 0.816 490 G HN 0.248 nan 8.290 nan 0.000 0.545 491 I N 1.744 122.222 120.570 -0.154 0.000 2.493 491 I HA -0.091 4.079 4.170 -0.000 0.000 0.254 491 I C 2.159 178.197 176.117 -0.131 0.000 1.160 491 I CA 0.761 61.988 61.300 -0.122 0.000 1.445 491 I CB -0.779 37.166 38.000 -0.092 0.000 1.086 491 I HN 0.143 nan 8.210 nan 0.000 0.433 492 N N 1.126 119.743 118.700 -0.138 0.000 2.331 492 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 492 N C 1.476 176.899 175.510 -0.145 0.000 1.019 492 N CA 0.895 53.870 53.050 -0.125 0.000 0.881 492 N CB -0.009 38.411 38.487 -0.112 0.000 0.972 492 N HN 0.523 nan 8.380 nan 0.000 0.435 493 N N 0.022 118.618 118.700 -0.174 0.000 2.290 493 N HA 0.076 4.816 4.740 -0.000 0.000 0.179 493 N C 1.706 177.045 175.510 -0.284 0.000 1.016 493 N CA 0.191 53.114 53.050 -0.212 0.000 0.871 493 N CB 0.233 38.595 38.487 -0.208 0.000 0.987 493 N HN 0.108 nan 8.380 nan 0.000 0.431 494 L N 0.827 121.858 121.223 -0.320 0.000 2.131 494 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 494 L C 1.572 178.264 176.870 -0.296 0.000 1.092 494 L CA 1.024 55.624 54.840 -0.399 0.000 0.759 494 L CB -0.346 41.464 42.059 -0.415 0.000 0.903 494 L HN 0.151 nan 8.230 nan 0.000 0.435 495 D N -0.192 120.081 120.400 -0.212 0.000 2.378 495 D HA -0.108 4.532 4.640 -0.000 0.000 0.227 495 D C 1.537 177.743 176.300 -0.157 0.000 1.012 495 D CA 0.518 54.421 54.000 -0.161 0.000 0.905 495 D CB 0.066 40.799 40.800 -0.112 0.000 0.895 495 D HN 0.169 nan 8.370 nan 0.000 0.532 496 N N -0.507 118.076 118.700 -0.195 0.000 2.299 496 N HA 0.101 4.841 4.740 -0.000 0.000 0.187 496 N C 0.288 175.667 175.510 -0.217 0.000 1.099 496 N CA 0.136 53.080 53.050 -0.177 0.000 0.867 496 N CB 0.691 39.071 38.487 -0.177 0.000 0.974 496 N HN 0.270 nan 8.380 nan 0.000 0.477 497 L N 0.551 121.600 121.223 -0.291 0.000 3.141 497 L HA 0.365 4.705 4.340 -0.000 0.000 0.263 497 L C 1.343 178.133 176.870 -0.133 0.000 1.312 497 L CA -0.179 54.449 54.840 -0.353 0.000 1.012 497 L CB 0.469 42.056 42.059 -0.787 0.000 1.408 497 L HN -0.176 nan 8.230 nan 0.000 0.559 498 R N 0.940 121.385 120.500 -0.092 0.000 2.091 498 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 498 R C 1.747 178.044 176.300 -0.006 0.000 1.136 498 R CA 1.974 58.031 56.100 -0.073 0.000 0.959 498 R CB -0.223 30.039 30.300 -0.064 0.000 0.856 498 R HN 0.560 nan 8.270 nan 0.000 0.437 499 D N -0.214 120.219 120.400 0.055 0.000 2.264 499 D HA -0.193 4.447 4.640 -0.000 0.000 0.208 499 D C 1.358 177.691 176.300 0.054 0.000 0.966 499 D CA 1.167 55.194 54.000 0.046 0.000 0.864 499 D CB -0.309 40.504 40.800 0.022 0.000 0.933 499 D HN 0.279 nan 8.370 nan 0.000 0.499 500 Y N 0.926 121.153 120.300 -0.122 0.000 2.206 500 Y HA 0.114 4.664 4.550 0.000 0.000 0.292 500 Y C 2.618 178.555 175.900 0.062 0.000 1.123 500 Y CA 0.564 58.585 58.100 -0.132 0.000 1.142 500 Y CB -0.411 37.723 38.460 -0.543 0.000 1.006 500 Y HN -0.087 nan 8.280 nan 0.000 0.518 501 L N -0.750 120.534 121.223 0.101 0.000 2.240 501 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 501 L C 1.798 178.742 176.870 0.122 0.000 1.106 501 L CA 0.863 55.712 54.840 0.015 0.000 0.793 501 L CB -0.398 41.463 42.059 -0.330 0.000 0.927 501 L HN 0.117 nan 8.230 nan 0.000 0.446 502 D N 0.620 121.059 120.400 0.065 0.000 2.084 502 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 502 D C 1.847 178.199 176.300 0.087 0.000 0.990 502 D CA 1.781 55.815 54.000 0.057 0.000 0.826 502 D CB -0.224 40.589 40.800 0.022 0.000 0.971 502 D HN 0.353 nan 8.370 nan 0.000 0.453 503 G N -0.543 108.312 108.800 0.092 0.000 2.184 503 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 503 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 503 G C 1.253 176.168 174.900 0.024 0.000 0.975 503 G CA 1.387 46.531 45.100 0.072 0.000 0.642 503 G HN 0.464 nan 8.290 nan 0.000 0.536 504 S N -0.816 114.893 115.700 0.015 0.000 2.362 504 S HA 0.284 4.754 4.470 -0.000 0.000 0.221 504 S C 1.891 176.484 174.600 -0.012 0.000 1.032 504 S CA 1.735 59.935 58.200 -0.000 0.000 0.973 504 S CB -0.654 62.546 63.200 -0.001 0.000 0.849 504 S HN 1.749 nan 8.310 nan 0.000 0.465 505 V N -0.313 119.589 119.914 -0.020 0.000 4.129 505 V HA 0.532 4.652 4.120 -0.000 0.000 0.269 505 V C 0.105 176.172 176.094 -0.047 0.000 1.086 505 V CA -0.856 61.424 62.300 -0.034 0.000 0.790 505 V CB -0.094 31.703 31.823 -0.043 0.000 1.195 505 V HN 0.282 nan 8.190 nan 0.000 0.397 506 K N 0.925 121.286 120.400 -0.066 0.000 2.814 506 K HA 0.492 4.812 4.320 -0.000 0.000 0.205 506 K C -0.690 175.838 176.600 -0.120 0.000 1.093 506 K CA -0.368 55.874 56.287 -0.075 0.000 1.035 506 K CB 1.429 33.899 32.500 -0.050 0.000 1.220 506 K HN 0.858 nan 8.250 nan 0.000 0.576 507 V N 0.045 119.827 119.914 -0.220 0.000 3.524 507 V HA 0.126 4.246 4.120 -0.000 0.000 0.303 507 V C -0.097 175.872 176.094 -0.207 0.000 1.130 507 V CA -0.155 61.930 62.300 -0.358 0.000 1.225 507 V CB 0.464 31.709 31.823 -0.964 0.000 1.056 507 V HN 0.566 nan 8.190 nan 0.000 0.495 508 N N 2.620 121.227 118.700 -0.154 0.000 2.417 508 N HA 0.566 5.306 4.740 -0.000 0.000 0.274 508 N C -1.037 174.470 175.510 -0.005 0.000 0.987 508 N CA -0.324 52.693 53.050 -0.055 0.000 0.912 508 N CB 1.902 40.369 38.487 -0.034 0.000 1.177 508 N HN 0.645 nan 8.380 nan 0.000 0.490 509 L N 1.754 122.994 121.223 0.028 0.000 2.322 509 L HA 0.420 4.760 4.340 -0.000 0.000 0.281 509 L C 0.402 177.299 176.870 0.046 0.000 1.014 509 L CA -0.815 54.074 54.840 0.080 0.000 0.815 509 L CB 1.368 43.510 42.059 0.138 0.000 1.247 509 L HN 0.435 nan 8.230 nan 0.000 0.421 510 E N 2.663 122.872 120.200 0.015 0.000 2.158 510 E HA 0.315 4.665 4.350 -0.000 0.000 0.271 510 E C -0.933 175.703 176.600 0.059 0.000 0.911 510 E CA -0.934 55.463 56.400 -0.006 0.000 0.767 510 E CB 2.292 31.919 29.700 -0.120 0.000 1.120 510 E HN 0.383 nan 8.360 nan 0.000 0.405 511 K N 3.706 124.181 120.400 0.125 0.000 2.655 511 K HA 0.074 4.394 4.320 -0.000 0.000 0.213 511 K C -0.439 176.303 176.600 0.238 0.000 1.126 511 K CA -0.347 56.050 56.287 0.183 0.000 1.076 511 K CB -0.167 32.407 32.500 0.123 0.000 1.644 511 K HN 0.494 nan 8.250 nan 0.000 0.523 512 K N -0.383 120.271 120.400 0.423 0.000 3.004 512 K HA -0.304 4.016 4.320 -0.000 0.000 0.165 512 K C 0.811 177.688 176.600 0.462 0.000 0.948 512 K CA 2.150 58.707 56.287 0.451 0.000 0.428 512 K CB -1.224 31.337 32.500 0.101 0.000 0.735 512 K HN 0.680 nan 8.250 nan 0.000 0.723 513 H N 0.758 119.905 119.070 0.128 0.000 2.320 513 H HA 0.196 4.751 4.556 -0.000 0.000 0.318 513 H C 2.178 177.546 175.328 0.066 0.000 1.098 513 H CA 0.752 56.853 56.048 0.088 0.000 1.569 513 H CB 0.023 29.821 29.762 0.061 0.000 1.506 513 H HN 0.403 nan 8.280 nan 0.000 0.632 514 L N 0.226 121.571 121.223 0.204 0.000 2.017 514 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 514 L C 0.584 177.508 176.870 0.089 0.000 1.073 514 L CA 1.565 56.476 54.840 0.118 0.000 0.745 514 L CB -0.446 41.666 42.059 0.089 0.000 0.894 514 L HN 0.081 nan 8.230 nan 0.000 0.432 515 N N 0.602 119.357 118.700 0.090 0.000 2.469 515 N HA 0.195 4.935 4.740 -0.000 0.000 0.239 515 N C -0.779 174.775 175.510 0.074 0.000 1.053 515 N CA -0.346 52.747 53.050 0.072 0.000 0.937 515 N CB 0.498 39.023 38.487 0.064 0.000 1.163 515 N HN 0.143 nan 8.380 nan 0.000 0.509 516 K N 1.788 122.222 120.400 0.057 0.000 2.156 516 K HA 0.576 4.896 4.320 -0.000 0.000 0.250 516 K C -1.132 175.488 176.600 0.034 0.000 0.955 516 K CA -0.651 55.664 56.287 0.046 0.000 0.855 516 K CB 1.119 33.640 32.500 0.036 0.000 1.101 516 K HN 0.401 nan 8.250 nan 0.000 0.434 517 R N 0.448 120.964 120.500 0.027 0.000 2.764 517 R HA 0.318 4.658 4.340 -0.000 0.000 0.250 517 R C -1.835 174.471 176.300 0.009 0.000 1.122 517 R CA -0.211 55.901 56.100 0.019 0.000 1.022 517 R CB 1.137 31.452 30.300 0.026 0.000 1.266 517 R HN 0.627 nan 8.270 nan 0.000 0.454 518 T N 4.963 119.516 114.554 -0.002 0.000 2.821 518 T HA 0.543 4.893 4.350 -0.000 0.000 0.307 518 T C -0.916 173.772 174.700 -0.020 0.000 1.034 518 T CA -0.542 61.548 62.100 -0.017 0.000 0.953 518 T CB 1.007 69.863 68.868 -0.020 0.000 0.968 518 T HN 0.607 nan 8.240 nan 0.000 0.462 519 Q N 2.047 121.831 119.800 -0.026 0.000 2.693 519 Q HA 0.630 4.970 4.340 -0.000 0.000 0.306 519 Q C -1.130 174.851 176.000 -0.032 0.000 0.969 519 Q CA -1.196 54.592 55.803 -0.025 0.000 0.757 519 Q CB 1.208 29.936 28.738 -0.017 0.000 1.494 519 Q HN 0.420 nan 8.270 nan 0.000 0.459 520 I N 1.833 122.387 120.570 -0.026 0.000 2.371 520 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 520 I C -0.972 175.159 176.117 0.023 0.000 1.028 520 I CA -0.549 60.744 61.300 -0.012 0.000 1.345 520 I CB 0.367 38.354 38.000 -0.021 0.000 1.407 520 I HN 0.741 nan 8.210 nan 0.000 0.501 521 F N 10.146 130.048 119.950 -0.081 0.000 2.578 521 F HA 0.267 4.794 4.527 -0.000 0.000 0.376 521 F C -1.848 173.973 175.800 0.035 0.000 1.085 521 F CA -1.358 56.642 58.000 0.001 0.000 1.260 521 F CB 0.027 39.074 39.000 0.078 0.000 1.095 521 F HN 0.418 nan 8.300 nan 0.000 0.573 522 P HA 0.094 nan 4.420 nan 0.000 0.269 522 P C -2.575 174.535 177.300 -0.316 0.000 1.217 522 P CA -0.681 62.136 63.100 -0.473 0.000 0.783 522 P CB 0.074 31.426 31.700 -0.580 0.000 0.898 523 P HA 0.443 nan 4.420 nan 0.000 0.280 523 P C -0.337 176.443 177.300 -0.867 0.000 1.272 523 P CA -0.062 62.620 63.100 -0.695 0.000 0.819 523 P CB 1.520 32.875 31.700 -0.576 0.000 1.122 524 G N -0.543 107.449 108.800 -1.348 0.000 2.435 524 G HA2 0.499 4.459 3.960 -0.000 0.000 0.296 524 G HA3 0.499 4.459 3.960 -0.000 0.000 0.296 524 G C -1.705 173.123 174.900 -0.120 0.000 1.240 524 G CA -0.698 44.085 45.100 -0.528 0.000 0.872 524 G HN 0.420 nan 8.290 nan 0.000 0.480 525 I N -0.247 120.388 120.570 0.109 0.000 2.693 525 I HA 0.641 4.811 4.170 -0.000 0.000 0.303 525 I C -0.672 175.611 176.117 0.277 0.000 1.025 525 I CA -1.259 60.088 61.300 0.078 0.000 1.086 525 I CB 2.365 40.142 38.000 -0.371 0.000 1.268 525 I HN 0.181 nan 8.210 nan 0.000 0.440 526 V N 2.853 122.926 119.914 0.265 0.000 2.419 526 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 526 V C -0.039 176.123 176.094 0.113 0.000 1.017 526 V CA -0.496 62.002 62.300 0.331 0.000 0.844 526 V CB 1.764 33.900 31.823 0.522 0.000 1.011 526 V HN 0.892 nan 8.190 nan 0.000 0.429 527 T N 4.064 118.684 114.554 0.110 0.000 2.829 527 T HA 0.894 5.244 4.350 -0.000 0.000 0.282 527 T C -0.510 174.252 174.700 0.103 0.000 0.990 527 T CA -0.579 61.579 62.100 0.097 0.000 1.028 527 T CB 1.548 70.464 68.868 0.081 0.000 0.951 527 T HN 0.725 nan 8.240 nan 0.000 0.460 528 M N 1.457 121.107 119.600 0.085 0.000 2.721 528 M HA 0.526 5.006 4.480 -0.000 0.000 0.271 528 M C -1.634 174.691 176.300 0.042 0.000 1.259 528 M CA -1.032 54.333 55.300 0.108 0.000 0.835 528 M CB 1.698 34.393 32.600 0.159 0.000 1.689 528 M HN 0.434 nan 8.290 nan 0.000 0.470 529 N N 1.051 119.752 118.700 0.003 0.000 2.527 529 N HA 0.230 4.970 4.740 -0.000 0.000 0.236 529 N C -1.151 174.111 175.510 -0.413 0.000 0.999 529 N CA -0.518 52.401 53.050 -0.218 0.000 0.935 529 N CB 0.668 38.976 38.487 -0.298 0.000 1.132 529 N HN 0.734 nan 8.380 nan 0.000 0.511 530 E N 1.520 121.599 120.200 -0.202 0.000 1.544 530 E HA -0.285 4.065 4.350 -0.000 0.000 0.167 530 E C -0.903 175.584 176.600 -0.187 0.000 1.106 530 E CA 0.921 57.228 56.400 -0.156 0.000 0.507 530 E CB -0.865 28.753 29.700 -0.135 0.000 1.038 530 E HN 0.545 nan 8.360 nan 0.000 0.263 531 Y N -0.554 119.748 120.300 0.003 0.000 2.488 531 Y HA 0.233 4.783 4.550 -0.000 0.000 0.325 531 Y C 1.078 176.981 175.900 0.005 0.000 1.204 531 Y CA -1.061 57.040 58.100 0.002 0.000 1.229 531 Y CB 1.533 39.994 38.460 0.002 0.000 1.274 531 Y HN -0.070 nan 8.280 nan 0.000 0.493 532 S N 1.315 117.141 115.700 0.209 0.000 2.465 532 S HA 0.257 4.727 4.470 -0.000 0.000 0.280 532 S C -0.744 173.909 174.600 0.089 0.000 1.232 532 S CA -0.546 57.719 58.200 0.108 0.000 1.066 532 S CB -0.300 62.946 63.200 0.077 0.000 0.929 532 S HN 0.363 nan 8.310 nan 0.000 0.494 533 V N 8.600 128.562 119.914 0.080 0.000 2.394 533 V HA 0.349 4.469 4.120 -0.000 0.000 0.282 533 V C -1.931 174.202 176.094 0.065 0.000 1.031 533 V CA -1.789 60.560 62.300 0.081 0.000 0.881 533 V CB 1.140 33.027 31.823 0.107 0.000 0.982 533 V HN 0.707 nan 8.190 nan 0.000 0.451 534 P HA 0.162 nan 4.420 nan 0.000 0.269 534 P C 0.719 178.046 177.300 0.045 0.000 1.209 534 P CA -0.485 62.634 63.100 0.031 0.000 0.776 534 P CB 0.545 32.248 31.700 0.006 0.000 0.876 535 K N 0.239 120.658 120.400 0.033 0.000 2.097 535 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 535 K C 1.289 177.905 176.600 0.027 0.000 1.049 535 K CA 1.956 58.266 56.287 0.037 0.000 0.933 535 K CB -1.222 31.294 32.500 0.026 0.000 0.717 535 K HN 0.464 nan 8.250 nan 0.000 0.442 536 T N -0.257 114.301 114.554 0.006 0.000 2.881 536 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 536 T C 1.753 176.433 174.700 -0.034 0.000 1.068 536 T CA 0.941 63.032 62.100 -0.015 0.000 1.131 536 T CB -0.134 68.717 68.868 -0.027 0.000 0.871 536 T HN 0.195 nan 8.240 nan 0.000 0.479 537 L N 0.251 121.464 121.223 -0.016 0.000 2.298 537 L HA 0.341 4.681 4.340 -0.000 0.000 0.209 537 L C 2.566 179.445 176.870 0.015 0.000 1.084 537 L CA 1.149 55.962 54.840 -0.044 0.000 0.816 537 L CB -0.540 41.519 42.059 -0.000 0.000 0.967 537 L HN 0.108 nan 8.230 nan 0.000 0.460 538 Q N 0.098 119.983 119.800 0.142 0.000 2.226 538 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 538 Q C 1.998 178.114 176.000 0.193 0.000 0.975 538 Q CA 1.605 57.578 55.803 0.284 0.000 0.866 538 Q CB -0.265 28.585 28.738 0.187 0.000 0.915 538 Q HN 0.554 nan 8.270 nan 0.000 0.440 539 A N -0.433 122.424 122.820 0.061 0.000 2.172 539 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 539 A C 1.549 179.125 177.584 -0.013 0.000 1.154 539 A CA 0.842 52.899 52.037 0.035 0.000 0.701 539 A CB -0.136 18.871 19.000 0.012 0.000 0.789 539 A HN 0.162 nan 8.150 nan 0.000 0.465 540 R N -1.325 119.081 120.500 -0.156 0.000 2.356 540 R HA 0.324 4.664 4.340 -0.000 0.000 0.234 540 R C -1.067 175.041 176.300 -0.320 0.000 0.929 540 R CA 0.007 55.942 56.100 -0.275 0.000 1.084 540 R CB -0.491 29.530 30.300 -0.465 0.000 1.105 540 R HN 0.467 nan 8.270 nan 0.000 0.515 541 F N -0.523 119.518 119.950 0.152 0.000 2.427 541 F HA 0.162 4.689 4.527 -0.000 0.000 0.348 541 F C 1.426 177.322 175.800 0.159 0.000 1.125 541 F CA -1.010 57.110 58.000 0.201 0.000 0.989 541 F CB 1.655 40.755 39.000 0.166 0.000 1.165 541 F HN -0.262 nan 8.300 nan 0.000 0.442 542 V N 0.146 120.291 119.914 0.386 0.000 2.453 542 V HA -0.031 4.089 4.120 -0.000 0.000 0.247 542 V C 0.528 176.684 176.094 0.104 0.000 1.048 542 V CA 1.078 63.526 62.300 0.248 0.000 1.049 542 V CB -0.641 31.374 31.823 0.320 0.000 0.672 542 V HN 0.688 nan 8.190 nan 0.000 0.457 543 K N -0.082 120.310 120.400 -0.014 0.000 2.508 543 K HA 0.521 4.841 4.320 -0.000 0.000 0.260 543 K C -1.367 175.112 176.600 -0.202 0.000 0.949 543 K CA -0.682 55.426 56.287 -0.299 0.000 0.834 543 K CB 2.351 34.304 32.500 -0.912 0.000 1.365 543 K HN 0.198 nan 8.250 nan 0.000 0.437 544 Q N 4.471 124.168 119.800 -0.171 0.000 2.269 544 Q HA 0.333 4.673 4.340 -0.000 0.000 0.263 544 Q C -1.507 174.451 176.000 -0.069 0.000 0.983 544 Q CA -0.587 55.170 55.803 -0.076 0.000 0.777 544 Q CB 1.246 29.940 28.738 -0.073 0.000 1.273 544 Q HN 0.665 nan 8.270 nan 0.000 0.440 545 I N 3.053 123.643 120.570 0.033 0.000 2.353 545 I HA 0.239 4.409 4.170 -0.000 0.000 0.293 545 I C -0.342 175.759 176.117 -0.027 0.000 0.992 545 I CA -0.498 60.727 61.300 -0.126 0.000 1.268 545 I CB 1.221 39.017 38.000 -0.341 0.000 1.387 545 I HN 0.434 nan 8.210 nan 0.000 0.478 546 D N 7.148 127.464 120.400 -0.141 0.000 2.396 546 D HA 0.287 4.927 4.640 -0.000 0.000 0.225 546 D C -0.520 175.730 176.300 -0.084 0.000 1.121 546 D CA -0.096 53.893 54.000 -0.018 0.000 0.853 546 D CB 0.874 41.648 40.800 -0.042 0.000 1.043 546 D HN 0.080 nan 8.370 nan 0.000 0.500 547 F N 1.700 121.582 119.950 -0.113 0.000 2.375 547 F HA 0.407 4.934 4.527 -0.000 0.000 0.333 547 F C 1.214 176.954 175.800 -0.100 0.000 1.104 547 F CA -0.440 57.485 58.000 -0.125 0.000 1.149 547 F CB 0.955 39.874 39.000 -0.135 0.000 1.190 547 F HN -0.094 nan 8.300 nan 0.000 0.533 548 R N 1.761 122.299 120.500 0.063 0.000 2.628 548 R HA 0.411 4.751 4.340 -0.000 0.000 0.288 548 R C -2.861 173.417 176.300 -0.037 0.000 0.980 548 R CA -2.039 54.059 56.100 -0.003 0.000 0.891 548 R CB 1.669 31.946 30.300 -0.039 0.000 1.188 548 R HN 0.263 nan 8.270 nan 0.000 0.450 549 P HA 0.052 nan 4.420 nan 0.000 0.269 549 P C -1.076 176.135 177.300 -0.148 0.000 1.252 549 P CA 0.040 63.089 63.100 -0.086 0.000 0.780 549 P CB 0.463 32.120 31.700 -0.071 0.000 0.829 550 K N 2.732 122.985 120.400 -0.245 0.000 2.183 550 K HA 0.156 4.476 4.320 -0.000 0.000 0.274 550 K C 0.351 176.690 176.600 -0.435 0.000 1.009 550 K CA -0.455 55.583 56.287 -0.415 0.000 0.888 550 K CB 1.197 33.241 32.500 -0.760 0.000 1.078 550 K HN 0.272 nan 8.250 nan 0.000 0.459 551 D N 1.238 121.446 120.400 -0.319 0.000 2.078 551 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 551 D C 1.622 177.791 176.300 -0.217 0.000 0.990 551 D CA 1.679 55.516 54.000 -0.272 0.000 0.827 551 D CB -0.232 40.527 40.800 -0.068 0.000 0.975 551 D HN 0.674 nan 8.370 nan 0.000 0.451 552 Y N 0.416 120.718 120.300 0.003 0.000 2.241 552 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 552 Y C 1.877 177.784 175.900 0.012 0.000 1.166 552 Y CA 0.810 58.934 58.100 0.040 0.000 1.203 552 Y CB -0.961 37.488 38.460 -0.018 0.000 0.977 552 Y HN 0.010 nan 8.280 nan 0.000 0.529 553 L N 0.410 121.415 121.223 -0.363 0.000 2.023 553 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 553 L C 2.849 179.791 176.870 0.119 0.000 1.073 553 L CA 1.741 56.491 54.840 -0.150 0.000 0.745 553 L CB -0.542 41.269 42.059 -0.414 0.000 0.900 553 L HN 0.211 nan 8.230 nan 0.000 0.435 554 K N -0.634 119.728 120.400 -0.063 0.000 2.044 554 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 554 K C 2.217 178.793 176.600 -0.041 0.000 1.049 554 K CA 1.608 57.849 56.287 -0.077 0.000 0.927 554 K CB -0.119 32.233 32.500 -0.248 0.000 0.713 554 K HN 0.348 nan 8.250 nan 0.000 0.443 555 H N 0.046 119.144 119.070 0.047 0.000 2.387 555 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 555 H C 2.461 177.828 175.328 0.067 0.000 1.090 555 H CA 1.327 57.402 56.048 0.046 0.000 1.332 555 H CB -0.768 29.021 29.762 0.044 0.000 1.386 555 H HN 0.417 nan 8.280 nan 0.000 0.516 556 C N 0.730 120.169 119.300 0.232 0.000 2.429 556 C HA -0.057 4.403 4.460 -0.000 0.000 0.277 556 C C 2.839 177.911 174.990 0.138 0.000 1.262 556 C CA 0.336 59.481 59.018 0.212 0.000 1.733 556 C CB -1.394 26.527 27.740 0.302 0.000 2.010 556 C HN 0.430 nan 8.230 nan 0.000 0.483 557 L N 0.352 121.647 121.223 0.120 0.000 2.201 557 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 557 L C 2.685 179.500 176.870 -0.091 0.000 1.105 557 L CA 1.541 56.321 54.840 -0.099 0.000 0.775 557 L CB -0.626 41.325 42.059 -0.180 0.000 0.913 557 L HN 0.481 nan 8.230 nan 0.000 0.440 558 E N -0.487 119.710 120.200 -0.006 0.000 2.152 558 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 558 E C 2.158 178.764 176.600 0.010 0.000 0.983 558 E CA 0.467 56.868 56.400 0.002 0.000 0.818 558 E CB 0.142 29.874 29.700 0.054 0.000 0.758 558 E HN 0.288 nan 8.360 nan 0.000 0.467 559 R N 0.175 120.694 120.500 0.032 0.000 2.240 559 R HA 0.085 4.425 4.340 -0.000 0.000 0.203 559 R C 0.141 176.463 176.300 0.038 0.000 1.011 559 R CA 0.442 56.568 56.100 0.043 0.000 1.007 559 R CB 0.531 30.869 30.300 0.062 0.000 0.911 559 R HN -0.075 nan 8.270 nan 0.000 0.468 560 S N 0.744 116.421 115.700 -0.039 0.000 2.060 560 S HA 0.186 4.656 4.470 -0.000 0.000 0.156 560 S C -0.114 174.270 174.600 -0.360 0.000 1.690 560 S CA -0.528 57.574 58.200 -0.164 0.000 1.238 560 S CB 1.450 64.486 63.200 -0.274 0.000 1.150 560 S HN 0.090 nan 8.310 nan 0.000 0.437 561 E N 1.499 121.599 120.200 -0.168 0.000 2.072 561 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 561 E C 1.481 177.936 176.600 -0.243 0.000 0.985 561 E CA 1.141 57.435 56.400 -0.175 0.000 0.801 561 E CB -0.474 29.195 29.700 -0.051 0.000 0.750 561 E HN 0.807 nan 8.360 nan 0.000 0.452 562 F N 0.457 120.355 119.950 -0.086 0.000 2.214 562 F HA -0.223 4.304 4.527 -0.000 0.000 0.302 562 F C 1.610 177.309 175.800 -0.168 0.000 1.063 562 F CA 1.004 58.945 58.000 -0.100 0.000 1.319 562 F CB -0.717 38.245 39.000 -0.063 0.000 1.046 562 F HN -0.047 nan 8.300 nan 0.000 0.505 563 L N -0.028 120.634 121.223 -0.934 0.000 2.046 563 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 563 L C 2.535 179.117 176.870 -0.479 0.000 1.077 563 L CA 1.358 55.758 54.840 -0.733 0.000 0.747 563 L CB -0.537 41.007 42.059 -0.858 0.000 0.896 563 L HN 0.323 nan 8.230 nan 0.000 0.432 564 L N -1.162 119.815 121.223 -0.410 0.000 2.145 564 L HA -0.074 4.266 4.340 -0.000 0.000 0.201 564 L C 2.448 179.200 176.870 -0.197 0.000 1.075 564 L CA 0.659 55.320 54.840 -0.299 0.000 0.773 564 L CB -0.595 41.305 42.059 -0.265 0.000 0.936 564 L HN 0.173 nan 8.230 nan 0.000 0.451 565 E N 0.965 121.075 120.200 -0.149 0.000 2.187 565 E HA -0.257 4.093 4.350 -0.000 0.000 0.199 565 E C 1.570 178.132 176.600 -0.063 0.000 1.004 565 E CA 1.214 57.568 56.400 -0.077 0.000 0.813 565 E CB -0.151 29.532 29.700 -0.028 0.000 0.736 565 E HN 0.448 nan 8.360 nan 0.000 0.468 566 K N 0.059 120.406 120.400 -0.088 0.000 2.358 566 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 566 K C -0.338 176.166 176.600 -0.160 0.000 1.025 566 K CA -0.188 56.048 56.287 -0.084 0.000 1.104 566 K CB 0.493 32.958 32.500 -0.059 0.000 0.855 566 K HN -0.029 nan 8.250 nan 0.000 0.531 567 R N 1.118 121.505 120.500 -0.188 0.000 3.079 567 R HA -0.166 4.174 4.340 -0.000 0.000 0.254 567 R C 0.422 176.551 176.300 -0.286 0.000 0.900 567 R CA -0.012 55.974 56.100 -0.190 0.000 0.641 567 R CB -1.260 28.982 30.300 -0.098 0.000 1.307 567 R HN 0.199 nan 8.270 nan 0.000 0.477 568 I N 0.770 121.095 120.570 -0.408 0.000 2.962 568 I HA -0.099 4.071 4.170 -0.000 0.000 0.246 568 I C 2.393 178.331 176.117 -0.298 0.000 1.091 568 I CA 0.987 61.941 61.300 -0.576 0.000 1.469 568 I CB -0.778 36.814 38.000 -0.680 0.000 1.324 568 I HN 0.427 nan 8.210 nan 0.000 0.461 569 I N 1.113 121.510 120.570 -0.287 0.000 3.055 569 I HA -0.208 3.962 4.170 -0.000 0.000 0.277 569 I C 1.297 177.374 176.117 -0.065 0.000 1.306 569 I CA 1.132 62.338 61.300 -0.158 0.000 1.426 569 I CB -0.589 37.199 38.000 -0.353 0.000 1.081 569 I HN 0.416 nan 8.210 nan 0.000 0.502 570 Q N 1.190 120.938 119.800 -0.087 0.000 2.135 570 Q HA 0.330 4.670 4.340 -0.000 0.000 0.231 570 Q C 0.041 176.047 176.000 0.011 0.000 0.817 570 Q CA -0.167 55.620 55.803 -0.026 0.000 1.073 570 Q CB 0.293 29.000 28.738 -0.051 0.000 1.176 570 Q HN 0.375 nan 8.270 nan 0.000 0.478 571 S N -0.630 115.093 115.700 0.039 0.000 2.593 571 S HA 0.645 5.115 4.470 -0.000 0.000 0.297 571 S C 0.937 175.619 174.600 0.136 0.000 1.112 571 S CA 0.094 58.362 58.200 0.114 0.000 1.043 571 S CB 1.408 64.749 63.200 0.235 0.000 1.054 571 S HN 0.342 nan 8.310 nan 0.000 0.516 572 G N 3.202 112.067 108.800 0.109 0.000 2.430 572 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.216 572 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.216 572 G C 1.284 176.212 174.900 0.046 0.000 1.146 572 G CA 0.364 45.503 45.100 0.065 0.000 0.793 572 G HN 0.661 nan 8.290 nan 0.000 0.537 573 I N 2.200 122.818 120.570 0.080 0.000 2.127 573 I HA -0.196 3.974 4.170 -0.000 0.000 0.241 573 I C 3.270 179.470 176.117 0.138 0.000 1.075 573 I CA 1.344 62.652 61.300 0.012 0.000 1.334 573 I CB -1.406 36.535 38.000 -0.099 0.000 1.040 573 I HN 0.259 nan 8.210 nan 0.000 0.405 574 A N 0.609 123.661 122.820 0.386 0.000 1.986 574 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 574 A C 2.441 180.148 177.584 0.205 0.000 1.171 574 A CA 1.467 53.735 52.037 0.385 0.000 0.640 574 A CB -0.780 18.429 19.000 0.349 0.000 0.811 574 A HN 0.439 nan 8.150 nan 0.000 0.451 575 L N -1.463 119.846 121.223 0.143 0.000 2.131 575 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 575 L C 2.482 179.393 176.870 0.068 0.000 1.087 575 L CA 0.848 55.756 54.840 0.113 0.000 0.767 575 L CB -0.323 41.796 42.059 0.099 0.000 0.917 575 L HN 0.482 nan 8.230 nan 0.000 0.441 576 L N -0.154 121.045 121.223 -0.040 0.000 2.083 576 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 576 L C 2.271 179.126 176.870 -0.025 0.000 1.083 576 L CA 1.641 56.384 54.840 -0.161 0.000 0.752 576 L CB -0.335 41.488 42.059 -0.394 0.000 0.899 576 L HN 0.098 nan 8.230 nan 0.000 0.433 577 L N -1.271 119.951 121.223 -0.001 0.000 2.012 577 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 577 L C 2.653 179.629 176.870 0.177 0.000 1.073 577 L CA 2.026 56.892 54.840 0.043 0.000 0.748 577 L CB -0.452 41.633 42.059 0.044 0.000 0.891 577 L HN 0.409 nan 8.230 nan 0.000 0.431 578 M N -0.428 119.296 119.600 0.207 0.000 2.108 578 M HA -0.272 4.208 4.480 -0.000 0.000 0.261 578 M C 2.211 178.766 176.300 0.425 0.000 1.066 578 M CA 1.895 57.391 55.300 0.327 0.000 1.107 578 M CB -0.064 32.684 32.600 0.246 0.000 1.356 578 M HN 0.192 nan 8.290 nan 0.000 0.406 579 L N -0.259 121.160 121.223 0.327 0.000 2.093 579 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 579 L C 2.309 179.491 176.870 0.520 0.000 1.085 579 L CA 1.093 56.172 54.840 0.398 0.000 0.755 579 L CB -0.614 41.673 42.059 0.381 0.000 0.904 579 L HN 0.385 nan 8.230 nan 0.000 0.435 580 I N -1.503 119.316 120.570 0.414 0.000 2.394 580 I HA -0.315 3.855 4.170 -0.000 0.000 0.251 580 I C 2.401 178.712 176.117 0.323 0.000 1.136 580 I CA 1.346 62.822 61.300 0.292 0.000 1.425 580 I CB -0.329 37.775 38.000 0.174 0.000 1.079 580 I HN 0.502 nan 8.210 nan 0.000 0.425 581 W N 1.097 122.482 121.300 0.142 0.000 2.378 581 W HA -0.246 4.414 4.660 -0.000 0.000 0.313 581 W C 2.244 178.768 176.519 0.008 0.000 1.197 581 W CA 1.541 58.893 57.345 0.012 0.000 1.304 581 W CB -0.144 29.276 29.460 -0.066 0.000 1.148 581 W HN 0.050 nan 8.180 nan 0.000 0.494 582 Y N 0.213 120.590 120.300 0.128 0.000 2.280 582 Y HA 0.103 4.653 4.550 -0.000 0.000 0.267 582 Y C 1.279 177.207 175.900 0.047 0.000 1.070 582 Y CA 0.547 58.661 58.100 0.023 0.000 1.079 582 Y CB -1.533 37.001 38.460 0.124 0.000 1.026 582 Y HN -0.432 nan 8.280 nan 0.000 0.479 583 R N 2.115 122.804 120.500 0.315 0.000 2.466 583 R HA -0.131 4.209 4.340 -0.000 0.000 0.272 583 R C -2.593 173.840 176.300 0.222 0.000 0.924 583 R CA -0.257 55.955 56.100 0.187 0.000 1.107 583 R CB -1.269 29.142 30.300 0.184 0.000 0.853 583 R HN 0.172 nan 8.270 nan 0.000 0.430 584 P HA 0.030 nan 4.420 nan 0.000 0.274 584 P C 0.853 178.304 177.300 0.252 0.000 1.231 584 P CA -0.355 62.818 63.100 0.122 0.000 0.790 584 P CB 0.577 32.304 31.700 0.046 0.000 0.951 585 V N 1.892 121.907 119.914 0.168 0.000 2.490 585 V HA -0.253 3.866 4.120 -0.000 0.000 0.250 585 V C 2.223 178.457 176.094 0.234 0.000 1.061 585 V CA 2.543 64.947 62.300 0.175 0.000 1.064 585 V CB -1.610 30.245 31.823 0.053 0.000 0.670 585 V HN 0.671 nan 8.190 nan 0.000 0.461 586 A N -0.546 122.364 122.820 0.151 0.000 2.125 586 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 586 A C 2.104 179.763 177.584 0.126 0.000 1.156 586 A CA 1.347 53.455 52.037 0.118 0.000 0.671 586 A CB -0.338 18.704 19.000 0.070 0.000 0.794 586 A HN 0.644 nan 8.150 nan 0.000 0.459 587 E N -1.480 118.802 120.200 0.137 0.000 2.385 587 E HA 0.078 4.428 4.350 -0.000 0.000 0.194 587 E C -0.497 176.112 176.600 0.014 0.000 1.013 587 E CA -0.164 56.246 56.400 0.017 0.000 0.866 587 E CB 0.071 29.630 29.700 -0.235 0.000 0.832 587 E HN 0.632 nan 8.360 nan 0.000 0.500 588 F N 1.091 121.087 119.950 0.078 0.000 2.368 588 F HA 0.354 4.881 4.527 -0.000 0.000 0.315 588 F C 0.875 176.705 175.800 0.050 0.000 1.145 588 F CA -0.942 57.108 58.000 0.084 0.000 1.095 588 F CB 0.386 39.451 39.000 0.108 0.000 1.286 588 F HN -0.208 nan 8.300 nan 0.000 0.530 589 A N 0.854 123.804 122.820 0.217 0.000 2.407 589 A HA 0.165 4.485 4.320 -0.000 0.000 0.248 589 A C 1.071 178.729 177.584 0.124 0.000 1.082 589 A CA -0.372 51.732 52.037 0.112 0.000 0.785 589 A CB 0.310 19.340 19.000 0.049 0.000 1.020 589 A HN 0.912 nan 8.150 nan 0.000 0.489 590 Q N 1.088 120.939 119.800 0.085 0.000 2.029 590 Q HA -0.207 4.133 4.340 -0.000 0.000 0.209 590 Q C 2.159 178.199 176.000 0.067 0.000 0.999 590 Q CA 2.383 58.229 55.803 0.072 0.000 0.857 590 Q CB -0.377 28.392 28.738 0.053 0.000 0.926 590 Q HN 1.028 nan 8.270 nan 0.000 0.415 591 S N -0.194 115.540 115.700 0.057 0.000 2.571 591 S HA -0.127 4.343 4.470 -0.000 0.000 0.245 591 S C 1.412 176.052 174.600 0.066 0.000 0.976 591 S CA 0.895 59.126 58.200 0.052 0.000 0.954 591 S CB 0.023 63.247 63.200 0.041 0.000 0.756 591 S HN 0.311 nan 8.310 nan 0.000 0.535 592 I N -0.169 120.454 120.570 0.088 0.000 4.526 592 I HA 0.255 4.425 4.170 -0.000 0.000 0.330 592 I C 1.773 177.934 176.117 0.073 0.000 1.323 592 I CA -0.095 61.267 61.300 0.103 0.000 1.218 592 I CB -0.006 38.090 38.000 0.160 0.000 1.233 592 I HN 0.031 nan 8.210 nan 0.000 0.430 593 Q N -0.194 119.650 119.800 0.073 0.000 2.112 593 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 593 Q C 2.267 178.267 176.000 0.001 0.000 0.987 593 Q CA 2.275 58.095 55.803 0.029 0.000 0.858 593 Q CB -0.291 28.484 28.738 0.062 0.000 0.905 593 Q HN 0.521 nan 8.270 nan 0.000 0.420 594 S N 0.086 115.801 115.700 0.024 0.000 2.387 594 S HA -0.210 4.260 4.470 -0.000 0.000 0.230 594 S C 1.868 176.484 174.600 0.026 0.000 1.035 594 S CA 1.304 59.517 58.200 0.020 0.000 1.014 594 S CB -0.041 63.175 63.200 0.027 0.000 0.836 594 S HN 0.277 nan 8.310 nan 0.000 0.466 595 R N -0.536 119.993 120.500 0.049 0.000 2.090 595 R HA 0.061 4.401 4.340 -0.000 0.000 0.228 595 R C 2.086 178.463 176.300 0.129 0.000 1.110 595 R CA 1.234 57.398 56.100 0.106 0.000 0.973 595 R CB -0.309 30.072 30.300 0.135 0.000 0.869 595 R HN 0.394 nan 8.270 nan 0.000 0.440 596 I N 0.129 120.694 120.570 -0.008 0.000 2.208 596 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 596 I C 2.153 178.251 176.117 -0.032 0.000 1.097 596 I CA 1.177 62.395 61.300 -0.136 0.000 1.363 596 I CB -0.426 37.221 38.000 -0.590 0.000 1.051 596 I HN -0.062 nan 8.210 nan 0.000 0.413 597 V N 0.224 120.116 119.914 -0.038 0.000 2.392 597 V HA -0.293 3.826 4.120 -0.000 0.000 0.249 597 V C 2.366 178.457 176.094 -0.005 0.000 1.059 597 V CA 1.829 64.116 62.300 -0.020 0.000 1.051 597 V CB -0.733 31.077 31.823 -0.021 0.000 0.658 597 V HN 0.471 nan 8.190 nan 0.000 0.455 598 E N -1.290 118.910 120.200 0.000 0.000 2.077 598 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 598 E C 2.028 178.544 176.600 -0.140 0.000 0.989 598 E CA 1.772 58.126 56.400 -0.077 0.000 0.800 598 E CB -0.196 29.448 29.700 -0.092 0.000 0.746 598 E HN 0.737 nan 8.360 nan 0.000 0.452 599 W N 1.036 122.323 121.300 -0.021 0.000 2.476 599 W HA 0.030 4.690 4.660 -0.000 0.000 0.281 599 W C 2.174 178.711 176.519 0.030 0.000 1.230 599 W CA 0.385 57.732 57.345 0.003 0.000 1.287 599 W CB 0.177 29.636 29.460 -0.002 0.000 1.108 599 W HN -0.087 nan 8.180 nan 0.000 0.567 600 K N 0.289 120.799 120.400 0.183 0.000 2.147 600 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 600 K C 1.626 178.275 176.600 0.082 0.000 1.049 600 K CA 1.441 57.801 56.287 0.121 0.000 0.936 600 K CB -0.041 32.472 32.500 0.021 0.000 0.722 600 K HN 0.226 nan 8.250 nan 0.000 0.446 601 E N -0.054 120.163 120.200 0.028 0.000 2.021 601 E HA -0.155 4.195 4.350 -0.000 0.000 0.189 601 E C 1.935 178.531 176.600 -0.005 0.000 0.980 601 E CA 0.572 56.967 56.400 -0.007 0.000 0.803 601 E CB 0.006 29.677 29.700 -0.048 0.000 0.766 601 E HN 0.034 nan 8.360 nan 0.000 0.449 602 R N 1.006 121.454 120.500 -0.086 0.000 2.154 602 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 602 R C 1.835 178.148 176.300 0.022 0.000 1.155 602 R CA 1.230 57.239 56.100 -0.152 0.000 0.979 602 R CB -0.536 29.475 30.300 -0.482 0.000 0.869 602 R HN 0.115 nan 8.270 nan 0.000 0.452 603 L N 0.671 122.008 121.223 0.189 0.000 2.034 603 L HA -0.029 4.311 4.340 -0.000 0.000 0.203 603 L C 2.167 179.312 176.870 0.458 0.000 1.074 603 L CA 2.291 57.367 54.840 0.394 0.000 0.748 603 L CB -1.060 41.336 42.059 0.561 0.000 0.905 603 L HN 0.347 nan 8.230 nan 0.000 0.439 604 D N -0.350 120.263 120.400 0.354 0.000 2.182 604 D HA -0.278 4.362 4.640 -0.000 0.000 0.201 604 D C 2.066 178.455 176.300 0.149 0.000 0.986 604 D CA 1.101 55.246 54.000 0.242 0.000 0.847 604 D CB 0.372 41.208 40.800 0.060 0.000 0.942 604 D HN 0.097 nan 8.370 nan 0.000 0.467 605 K N 0.886 121.335 120.400 0.082 0.000 2.097 605 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 605 K C 1.902 178.485 176.600 -0.028 0.000 1.049 605 K CA 1.270 57.563 56.287 0.010 0.000 0.933 605 K CB 0.050 32.533 32.500 -0.029 0.000 0.717 605 K HN 0.177 nan 8.250 nan 0.000 0.442 606 E N -1.469 118.708 120.200 -0.039 0.000 2.364 606 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 606 E C -0.493 175.761 176.600 -0.576 0.000 0.990 606 E CA 0.102 56.314 56.400 -0.312 0.000 0.886 606 E CB 0.372 29.825 29.700 -0.412 0.000 0.866 606 E HN 0.102 nan 8.360 nan 0.000 0.493 607 F N 0.277 120.281 119.950 0.091 0.000 2.556 607 F HA 0.228 4.755 4.527 -0.000 0.000 0.314 607 F C 0.276 176.198 175.800 0.204 0.000 1.106 607 F CA -1.060 57.014 58.000 0.124 0.000 0.911 607 F CB 1.906 40.941 39.000 0.057 0.000 1.190 607 F HN -0.294 nan 8.300 nan 0.000 0.448 608 S N 3.383 119.279 115.700 0.327 0.000 2.565 608 S HA 0.166 4.636 4.470 -0.000 0.000 0.276 608 S C 1.166 175.961 174.600 0.326 0.000 1.326 608 S CA -0.716 57.633 58.200 0.248 0.000 1.045 608 S CB 0.709 64.003 63.200 0.157 0.000 0.918 608 S HN 0.783 nan 8.310 nan 0.000 0.505 609 L N 4.364 125.727 121.223 0.234 0.000 2.189 609 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 609 L C 2.427 179.443 176.870 0.244 0.000 1.097 609 L CA 2.651 57.625 54.840 0.224 0.000 0.764 609 L CB -1.754 40.343 42.059 0.062 0.000 0.900 609 L HN 0.990 nan 8.230 nan 0.000 0.436 610 S N -1.984 113.823 115.700 0.178 0.000 2.388 610 S HA -0.081 4.389 4.470 -0.000 0.000 0.223 610 S C 1.988 176.683 174.600 0.158 0.000 1.034 610 S CA 0.798 59.078 58.200 0.132 0.000 0.963 610 S CB -0.661 62.584 63.200 0.074 0.000 0.827 610 S HN 0.163 nan 8.310 nan 0.000 0.481 611 V N 1.218 121.248 119.914 0.193 0.000 2.370 611 V HA -0.219 3.901 4.120 -0.000 0.000 0.252 611 V C 2.308 178.538 176.094 0.226 0.000 1.068 611 V CA 2.377 64.801 62.300 0.207 0.000 1.061 611 V CB -1.106 30.874 31.823 0.263 0.000 0.656 611 V HN 0.664 nan 8.190 nan 0.000 0.455 612 Y N 0.492 120.892 120.300 0.166 0.000 2.220 612 Y HA -0.194 4.356 4.550 -0.000 0.000 0.291 612 Y C 2.694 178.661 175.900 0.111 0.000 1.129 612 Y CA 2.047 60.203 58.100 0.093 0.000 1.161 612 Y CB -0.332 38.204 38.460 0.126 0.000 0.997 612 Y HN 0.223 nan 8.280 nan 0.000 0.522 613 Q N 0.108 119.983 119.800 0.124 0.000 2.234 613 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 613 Q C 2.039 178.030 176.000 -0.015 0.000 0.980 613 Q CA 1.800 57.614 55.803 0.019 0.000 0.869 613 Q CB -0.057 28.726 28.738 0.075 0.000 0.912 613 Q HN 0.278 nan 8.270 nan 0.000 0.436 614 K N 0.406 120.820 120.400 0.022 0.000 2.001 614 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 614 K C 1.814 178.471 176.600 0.095 0.000 1.048 614 K CA 1.678 58.014 56.287 0.081 0.000 0.932 614 K CB -0.253 32.301 32.500 0.090 0.000 0.715 614 K HN 0.174 nan 8.250 nan 0.000 0.437 615 M N 0.781 120.377 119.600 -0.008 0.000 2.082 615 M HA -0.236 4.244 4.480 -0.000 0.000 0.258 615 M C 2.125 178.394 176.300 -0.053 0.000 1.071 615 M CA 1.929 57.212 55.300 -0.029 0.000 1.103 615 M CB -0.419 32.117 32.600 -0.106 0.000 1.307 615 M HN 0.038 nan 8.290 nan 0.000 0.409 616 K N -0.381 119.907 120.400 -0.187 0.000 2.089 616 K HA -0.223 4.096 4.320 -0.000 0.000 0.210 616 K C 1.909 178.521 176.600 0.019 0.000 1.048 616 K CA 1.752 57.974 56.287 -0.108 0.000 0.926 616 K CB -0.600 31.814 32.500 -0.143 0.000 0.714 616 K HN 0.260 nan 8.250 nan 0.000 0.448 617 F N 2.676 122.571 119.950 -0.092 0.000 2.102 617 F HA -0.193 4.334 4.527 0.000 0.000 0.298 617 F C 1.790 177.563 175.800 -0.045 0.000 1.105 617 F CA 1.457 59.419 58.000 -0.064 0.000 1.239 617 F CB -0.441 38.533 39.000 -0.043 0.000 0.991 617 F HN 0.044 nan 8.300 nan 0.000 0.474 618 N N 0.511 119.205 118.700 -0.010 0.000 2.025 618 N HA -0.197 4.543 4.740 -0.000 0.000 0.194 618 N C 2.038 177.491 175.510 -0.094 0.000 1.044 618 N CA 2.114 55.111 53.050 -0.090 0.000 0.851 618 N CB -1.019 37.492 38.487 0.040 0.000 1.036 618 N HN 0.211 nan 8.380 nan 0.000 0.422 619 V N 1.191 121.094 119.914 -0.018 0.000 2.278 619 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 619 V C 2.260 178.349 176.094 -0.008 0.000 1.062 619 V CA 2.063 64.380 62.300 0.028 0.000 1.038 619 V CB -1.172 30.652 31.823 0.003 0.000 0.646 619 V HN 0.412 nan 8.190 nan 0.000 0.447 620 A N -1.151 121.565 122.820 -0.173 0.000 2.015 620 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 620 A C 2.045 179.404 177.584 -0.375 0.000 1.163 620 A CA 1.500 53.289 52.037 -0.414 0.000 0.646 620 A CB -0.363 18.385 19.000 -0.420 0.000 0.806 620 A HN 0.432 nan 8.150 nan 0.000 0.448 621 M N -1.254 118.136 119.600 -0.351 0.000 2.618 621 M HA 0.137 4.617 4.480 -0.000 0.000 0.240 621 M C 1.481 177.713 176.300 -0.113 0.000 1.123 621 M CA 0.636 55.743 55.300 -0.322 0.000 1.060 621 M CB -1.034 31.267 32.600 -0.499 0.000 1.535 621 M HN 0.729 nan 8.290 nan 0.000 0.507 622 G N 2.326 111.129 108.800 0.004 0.000 2.153 622 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.252 622 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.252 622 G C 0.305 175.252 174.900 0.078 0.000 0.994 622 G CA 0.779 45.955 45.100 0.127 0.000 0.698 622 G HN 0.588 nan 8.290 nan 0.000 0.521 623 I N -2.574 118.011 120.570 0.025 0.000 3.449 623 I HA 0.899 5.069 4.170 -0.000 0.000 0.294 623 I C 1.035 177.189 176.117 0.063 0.000 1.163 623 I CA -1.015 60.303 61.300 0.029 0.000 1.010 623 I CB 0.925 38.923 38.000 -0.004 0.000 1.307 623 I HN 0.185 nan 8.210 nan 0.000 0.518 624 G N 0.487 109.328 108.800 0.069 0.000 2.484 624 G HA2 0.303 4.263 3.960 -0.000 0.000 0.235 624 G HA3 0.303 4.263 3.960 -0.000 0.000 0.235 624 G C 0.888 175.859 174.900 0.118 0.000 1.282 624 G CA 0.024 45.185 45.100 0.100 0.000 0.857 624 G HN 0.802 nan 8.290 nan 0.000 0.571 625 V N 0.968 120.976 119.914 0.157 0.000 2.379 625 V HA 0.050 4.170 4.120 -0.000 0.000 0.245 625 V C 1.780 177.977 176.094 0.173 0.000 1.044 625 V CA 1.006 63.406 62.300 0.167 0.000 1.036 625 V CB -0.780 31.166 31.823 0.204 0.000 0.664 625 V HN 0.505 nan 8.190 nan 0.000 0.453 626 L N 1.731 123.082 121.223 0.214 0.000 2.796 626 L HA 0.423 4.763 4.340 -0.000 0.000 0.235 626 L C -0.386 176.556 176.870 0.120 0.000 1.344 626 L CA -0.231 54.706 54.840 0.161 0.000 1.245 626 L CB -0.775 41.368 42.059 0.141 0.000 1.556 626 L HN 0.312 nan 8.230 nan 0.000 0.423 627 D N 0.000 120.466 120.400 0.111 0.000 6.856 627 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 627 D CA 0.000 54.053 54.000 0.089 0.000 0.868 627 D CB 0.000 40.849 40.800 0.082 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683