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 3dqw_1_C DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV IEYMSKGSLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE ARLIEDNEXT ARQGAKFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.360 176.300 0.100 0.000 2.045 258 D CA 0.000 54.072 54.000 0.120 0.000 0.868 258 D CB 0.000 40.909 40.800 0.182 0.000 0.688 259 A N -1.070 121.773 122.820 0.039 0.000 2.168 259 A HA 0.113 4.456 4.320 0.038 0.000 0.215 259 A C 1.219 178.738 177.584 -0.109 0.000 1.152 259 A CA 0.613 52.600 52.037 -0.083 0.000 0.716 259 A CB -1.045 17.831 19.000 -0.207 0.000 0.794 259 A HN 0.489 nan 8.150 nan 0.000 0.465 260 W N 0.048 121.372 121.300 0.039 0.000 2.770 260 W HA 0.234 4.918 4.660 0.039 0.000 0.256 260 W C 0.858 177.393 176.519 0.028 0.000 1.291 260 W CA 0.130 57.496 57.345 0.034 0.000 1.396 260 W CB 0.146 29.615 29.460 0.014 0.000 1.114 260 W HN 0.223 nan 8.180 nan 0.000 0.637 261 E N 1.668 122.000 120.200 0.221 0.000 2.392 261 E HA 0.247 4.620 4.350 0.038 0.000 0.264 261 E C -0.116 176.563 176.600 0.131 0.000 1.024 261 E CA 0.089 56.580 56.400 0.151 0.000 0.903 261 E CB 0.241 30.012 29.700 0.118 0.000 0.963 261 E HN 0.200 nan 8.360 nan 0.000 0.432 262 I N 0.272 120.910 120.570 0.114 0.000 2.969 262 I HA 0.657 4.850 4.170 0.038 0.000 0.307 262 I C -2.487 173.693 176.117 0.105 0.000 1.149 262 I CA -2.949 58.431 61.300 0.133 0.000 1.008 262 I CB 2.136 40.229 38.000 0.156 0.000 1.232 262 I HN 0.297 nan 8.210 nan 0.000 0.435 263 P HA 0.336 nan 4.420 nan 0.000 0.271 263 P C -0.236 177.101 177.300 0.062 0.000 1.216 263 P CA -0.359 62.789 63.100 0.080 0.000 0.776 263 P CB 0.736 32.480 31.700 0.075 0.000 0.881 264 R N 1.491 122.017 120.500 0.042 0.000 2.152 264 R HA -0.149 4.214 4.340 0.038 0.000 0.232 264 R C 1.440 177.725 176.300 -0.024 0.000 1.117 264 R CA 1.356 57.455 56.100 -0.002 0.000 0.981 264 R CB -0.392 29.928 30.300 0.034 0.000 0.870 264 R HN 0.546 nan 8.270 nan 0.000 0.451 265 E N 0.211 120.416 120.200 0.010 0.000 2.338 265 E HA -0.124 4.248 4.350 0.038 0.000 0.197 265 E C 1.566 178.181 176.600 0.025 0.000 1.007 265 E CA 1.347 57.751 56.400 0.007 0.000 0.849 265 E CB -0.031 29.678 29.700 0.015 0.000 0.774 265 E HN 0.320 nan 8.360 nan 0.000 0.506 266 S N -0.148 115.591 115.700 0.065 0.000 2.603 266 S HA 0.093 4.586 4.470 0.038 0.000 0.220 266 S C 0.484 175.194 174.600 0.184 0.000 0.967 266 S CA -0.173 58.111 58.200 0.140 0.000 0.920 266 S CB -0.065 63.281 63.200 0.243 0.000 0.773 266 S HN 0.073 nan 8.310 nan 0.000 0.529 267 L N 1.973 123.225 121.223 0.047 0.000 2.346 267 L HA 0.604 4.966 4.340 0.038 0.000 0.276 267 L C -0.148 176.676 176.870 -0.076 0.000 1.006 267 L CA -0.754 54.072 54.840 -0.023 0.000 0.817 267 L CB 1.838 43.775 42.059 -0.203 0.000 1.272 267 L HN 0.105 nan 8.230 nan 0.000 0.421 268 R N 4.597 125.072 120.500 -0.041 0.000 2.513 268 R HA 0.569 4.932 4.340 0.038 0.000 0.301 268 R C -1.327 174.942 176.300 -0.052 0.000 0.968 268 R CA -0.866 55.200 56.100 -0.056 0.000 0.872 268 R CB 2.227 32.520 30.300 -0.012 0.000 1.177 268 R HN 0.495 nan 8.270 nan 0.000 0.444 269 L N 3.271 124.427 121.223 -0.113 0.000 2.260 269 L HA 0.294 4.656 4.340 0.038 0.000 0.289 269 L C 0.794 177.728 176.870 0.106 0.000 1.057 269 L CA -0.072 54.722 54.840 -0.076 0.000 0.811 269 L CB 1.222 42.985 42.059 -0.493 0.000 1.184 269 L HN 0.731 nan 8.230 nan 0.000 0.429 270 E N 2.178 122.549 120.200 0.285 0.000 2.134 270 E HA 0.151 4.523 4.350 0.038 0.000 0.194 270 E C -0.399 176.421 176.600 0.367 0.000 0.937 270 E CA 0.347 56.901 56.400 0.257 0.000 0.874 270 E CB 0.823 30.600 29.700 0.128 0.000 0.853 270 E HN 0.346 nan 8.360 nan 0.000 0.471 271 V N 1.913 122.010 119.914 0.305 0.000 2.531 271 V HA 0.203 4.345 4.120 0.038 0.000 0.301 271 V C -0.580 175.331 176.094 -0.305 0.000 1.034 271 V CA -0.953 61.370 62.300 0.038 0.000 0.865 271 V CB 1.755 33.578 31.823 -0.001 0.000 0.995 271 V HN 0.055 nan 8.190 nan 0.000 0.424 272 K N 3.420 123.246 120.400 -0.956 0.000 2.383 272 K HA 0.360 4.702 4.320 0.038 0.000 0.286 272 K C 0.449 176.718 176.600 -0.552 0.000 1.051 272 K CA -0.126 55.339 56.287 -1.370 0.000 0.974 272 K CB 0.623 32.254 32.500 -1.448 0.000 0.968 272 K HN 0.635 nan 8.250 nan 0.000 0.475 273 L N 2.568 123.571 121.223 -0.365 0.000 2.221 273 L HA 0.252 4.615 4.340 0.038 0.000 0.202 273 L C 1.180 177.978 176.870 -0.119 0.000 1.074 273 L CA 0.389 55.146 54.840 -0.139 0.000 0.795 273 L CB 0.236 42.290 42.059 -0.008 0.000 0.960 273 L HN 0.780 nan 8.230 nan 0.000 0.458 274 G N -1.044 107.682 108.800 -0.125 0.000 2.682 274 G HA2 0.544 4.526 3.960 0.038 0.000 0.290 274 G HA3 0.544 4.526 3.960 0.038 0.000 0.290 274 G C -1.912 172.959 174.900 -0.048 0.000 1.425 274 G CA -0.225 44.836 45.100 -0.066 0.000 0.807 274 G HN -0.087 nan 8.290 nan 0.000 0.482 275 Q N -0.344 119.446 119.800 -0.015 0.000 2.296 275 Q HA 0.552 4.915 4.340 0.038 0.000 0.254 275 Q C -0.188 175.819 176.000 0.012 0.000 0.936 275 Q CA -0.566 55.244 55.803 0.012 0.000 0.834 275 Q CB 1.488 30.223 28.738 -0.004 0.000 1.340 275 Q HN 0.963 nan 8.270 nan 0.000 0.428 276 G N 0.246 109.067 108.800 0.035 0.000 2.702 276 G HA2 0.332 4.314 3.960 0.038 0.000 0.254 276 G HA3 0.332 4.314 3.960 0.038 0.000 0.254 276 G C 0.804 175.670 174.900 -0.057 0.000 1.380 276 G CA -0.052 45.053 45.100 0.008 0.000 1.042 276 G HN 0.939 nan 8.290 nan 0.000 0.557 277 C N -2.494 116.693 119.300 -0.187 0.000 2.514 277 C HA 0.338 4.821 4.460 0.038 0.000 0.271 277 C C 1.790 176.518 174.990 -0.438 0.000 1.399 277 C CA -0.032 58.754 59.018 -0.387 0.000 1.765 277 C CB -1.433 25.935 27.740 -0.621 0.000 1.893 277 C HN 0.310 nan 8.230 nan 0.000 0.531 278 F N 1.829 121.793 119.950 0.023 0.000 2.678 278 F HA 0.528 5.077 4.527 0.036 0.000 0.305 278 F C 1.433 177.242 175.800 0.015 0.000 1.090 278 F CA 0.519 58.534 58.000 0.026 0.000 1.272 278 F CB 0.024 39.069 39.000 0.076 0.000 1.060 278 F HN 0.553 nan 8.300 nan 0.000 0.576 279 G N -0.339 108.559 108.800 0.164 0.000 2.345 279 G HA2 0.303 4.286 3.960 0.038 0.000 0.285 279 G HA3 0.303 4.286 3.960 0.038 0.000 0.285 279 G C -1.483 173.513 174.900 0.160 0.000 1.297 279 G CA -0.947 44.230 45.100 0.128 0.000 0.875 279 G HN 0.001 nan 8.290 nan 0.000 0.506 280 E N -1.809 118.522 120.200 0.218 0.000 2.355 280 E HA 0.718 5.091 4.350 0.038 0.000 0.261 280 E C -1.151 175.635 176.600 0.310 0.000 0.943 280 E CA -0.978 55.572 56.400 0.251 0.000 0.806 280 E CB 2.914 32.846 29.700 0.386 0.000 1.286 280 E HN 0.357 nan 8.360 nan 0.000 0.424 281 V N 1.098 121.146 119.914 0.223 0.000 2.577 281 V HA 0.366 4.509 4.120 0.038 0.000 0.303 281 V C -1.524 174.673 176.094 0.172 0.000 1.042 281 V CA -0.811 61.636 62.300 0.245 0.000 0.872 281 V CB 1.006 32.911 31.823 0.136 0.000 0.998 281 V HN 0.583 nan 8.190 nan 0.000 0.423 282 W N 3.730 125.093 121.300 0.105 0.000 2.702 282 W HA 0.677 5.359 4.660 0.037 0.000 0.331 282 W C 0.119 176.689 176.519 0.084 0.000 1.049 282 W CA -0.737 56.660 57.345 0.087 0.000 1.230 282 W CB 1.939 31.445 29.460 0.077 0.000 1.408 282 W HN 0.405 nan 8.180 nan 0.000 0.492 283 M N 3.236 122.979 119.600 0.238 0.000 2.200 283 M HA 0.548 5.051 4.480 0.038 0.000 0.355 283 M C 0.356 176.749 176.300 0.156 0.000 1.283 283 M CA 0.814 56.191 55.300 0.128 0.000 1.124 283 M CB 0.153 32.750 32.600 -0.004 0.000 1.625 283 M HN 0.644 nan 8.290 nan 0.000 0.463 284 G N 2.399 111.252 108.800 0.087 0.000 2.749 284 G HA2 0.610 4.593 3.960 0.038 0.000 0.300 284 G HA3 0.610 4.593 3.960 0.038 0.000 0.300 284 G C -1.721 173.218 174.900 0.065 0.000 1.352 284 G CA -0.484 44.669 45.100 0.088 0.000 0.789 284 G HN 0.541 nan 8.290 nan 0.000 0.509 285 T N 0.164 114.767 114.554 0.081 0.000 2.861 285 T HA 0.484 4.857 4.350 0.038 0.000 0.287 285 T C -1.850 172.970 174.700 0.199 0.000 1.003 285 T CA -0.159 62.007 62.100 0.110 0.000 0.977 285 T CB 1.851 70.754 68.868 0.058 0.000 0.996 285 T HN 0.517 nan 8.240 nan 0.000 0.448 286 W N 3.944 125.248 121.300 0.007 0.000 2.532 286 W HA 0.460 5.143 4.660 0.038 0.000 0.321 286 W C -0.021 176.491 176.519 -0.011 0.000 1.037 286 W CA -1.268 56.081 57.345 0.006 0.000 1.220 286 W CB -0.012 29.475 29.460 0.044 0.000 1.361 286 W HN 0.751 nan 8.180 nan 0.000 0.468 287 N N 3.623 122.315 118.700 -0.014 0.000 2.741 287 N HA -0.200 4.563 4.740 0.038 0.000 0.250 287 N C 1.101 176.541 175.510 -0.116 0.000 1.115 287 N CA 2.269 55.203 53.050 -0.193 0.000 0.724 287 N CB -1.389 36.788 38.487 -0.517 0.000 1.090 287 N HN 1.313 nan 8.380 nan 0.000 0.558 288 G N -1.928 106.852 108.800 -0.033 0.000 2.257 288 G HA2 -0.417 3.565 3.960 0.038 0.000 0.267 288 G HA3 -0.417 3.565 3.960 0.038 0.000 0.267 288 G C 0.836 175.714 174.900 -0.037 0.000 0.984 288 G CA 2.082 47.166 45.100 -0.027 0.000 0.626 288 G HN 0.805 nan 8.290 nan 0.000 0.540 289 T N -1.274 113.240 114.554 -0.067 0.000 3.098 289 T HA 0.291 4.663 4.350 0.038 0.000 0.246 289 T C 1.090 175.766 174.700 -0.039 0.000 0.983 289 T CA 1.715 63.775 62.100 -0.068 0.000 1.094 289 T CB 0.249 69.049 68.868 -0.113 0.000 1.035 289 T HN 0.370 nan 8.240 nan 0.000 0.456 290 T N 3.449 117.980 114.554 -0.039 0.000 2.749 290 T HA 0.404 4.776 4.350 0.038 0.000 0.295 290 T C -0.089 174.698 174.700 0.145 0.000 0.936 290 T CA -0.445 61.681 62.100 0.044 0.000 1.060 290 T CB 1.065 69.950 68.868 0.028 0.000 0.904 290 T HN 0.308 nan 8.240 nan 0.000 0.500 291 R N 2.792 123.360 120.500 0.113 0.000 2.491 291 R HA 0.461 4.823 4.340 0.038 0.000 0.283 291 R C -0.322 176.096 176.300 0.197 0.000 1.072 291 R CA -0.283 55.858 56.100 0.068 0.000 1.048 291 R CB 0.207 30.472 30.300 -0.057 0.000 0.983 291 R HN 0.574 nan 8.270 nan 0.000 0.450 292 V N -0.085 119.922 119.914 0.156 0.000 3.206 292 V HA 0.848 4.990 4.120 0.038 0.000 0.305 292 V C -1.159 175.057 176.094 0.202 0.000 1.257 292 V CA -1.026 61.433 62.300 0.265 0.000 1.057 292 V CB 1.719 33.731 31.823 0.314 0.000 1.075 292 V HN 0.894 nan 8.190 nan 0.000 0.443 293 A N 1.891 124.842 122.820 0.218 0.000 2.317 293 A HA 0.928 5.271 4.320 0.038 0.000 0.327 293 A C -0.648 177.024 177.584 0.147 0.000 1.178 293 A CA -0.662 51.502 52.037 0.211 0.000 0.817 293 A CB 0.622 19.737 19.000 0.191 0.000 1.189 293 A HN 0.937 nan 8.150 nan 0.000 0.489 294 I N 2.469 123.158 120.570 0.198 0.000 2.439 294 I HA 0.261 4.454 4.170 0.038 0.000 0.285 294 I C -0.269 176.019 176.117 0.285 0.000 1.021 294 I CA -0.401 61.018 61.300 0.198 0.000 1.091 294 I CB 2.008 40.103 38.000 0.158 0.000 1.242 294 I HN 0.598 nan 8.210 nan 0.000 0.439 295 K N 4.824 125.381 120.400 0.262 0.000 2.201 295 K HA 0.506 4.848 4.320 0.038 0.000 0.278 295 K C 0.032 176.898 176.600 0.443 0.000 1.027 295 K CA -0.501 55.983 56.287 0.329 0.000 0.909 295 K CB 1.675 34.313 32.500 0.230 0.000 1.062 295 K HN 0.676 nan 8.250 nan 0.000 0.465 296 T N -0.436 114.340 114.554 0.370 0.000 2.940 296 T HA 0.566 4.939 4.350 0.038 0.000 0.288 296 T C -0.814 173.780 174.700 -0.178 0.000 1.045 296 T CA -1.041 61.113 62.100 0.090 0.000 1.018 296 T CB 1.118 70.025 68.868 0.065 0.000 1.151 296 T HN 0.324 nan 8.240 nan 0.000 0.529 297 L N 0.866 121.725 121.223 -0.607 0.000 2.333 297 L HA 0.588 4.951 4.340 0.038 0.000 0.280 297 L C -0.106 176.556 176.870 -0.347 0.000 1.004 297 L CA -0.743 53.627 54.840 -0.783 0.000 0.820 297 L CB 1.467 42.694 42.059 -1.387 0.000 1.247 297 L HN 0.863 nan 8.230 nan 0.000 0.416 298 K N 6.796 127.097 120.400 -0.166 0.000 2.338 298 K HA 0.341 4.684 4.320 0.038 0.000 0.290 298 K C -2.276 174.271 176.600 -0.089 0.000 1.069 298 K CA -1.564 54.672 56.287 -0.085 0.000 0.941 298 K CB 0.539 33.025 32.500 -0.023 0.000 1.023 298 K HN 0.428 nan 8.250 nan 0.000 0.477 299 P HA -0.035 nan 4.420 nan 0.000 0.264 299 P C 0.470 177.744 177.300 -0.043 0.000 1.183 299 P CA 0.757 63.805 63.100 -0.086 0.000 0.763 299 P CB 0.755 32.408 31.700 -0.078 0.000 0.807 300 G N 2.270 111.052 108.800 -0.030 0.000 2.267 300 G HA2 -0.326 3.657 3.960 0.038 0.000 0.257 300 G HA3 -0.326 3.657 3.960 0.038 0.000 0.257 300 G C 1.073 175.991 174.900 0.030 0.000 0.998 300 G CA 0.724 45.821 45.100 -0.004 0.000 0.620 300 G HN 0.649 nan 8.290 nan 0.000 0.529 301 T N -2.427 112.162 114.554 0.058 0.000 3.067 301 T HA 0.547 4.919 4.350 0.038 0.000 0.261 301 T C 0.829 175.713 174.700 0.306 0.000 1.110 301 T CA 1.635 63.824 62.100 0.148 0.000 1.113 301 T CB 0.238 69.184 68.868 0.130 0.000 0.917 301 T HN 1.512 nan 8.240 nan 0.000 0.499 302 M N 0.268 119.966 119.600 0.164 0.000 2.605 302 M HA 0.464 4.966 4.480 0.038 0.000 0.281 302 M C -1.277 175.025 176.300 0.005 0.000 1.166 302 M CA -0.561 54.778 55.300 0.065 0.000 0.875 302 M CB 1.833 34.395 32.600 -0.063 0.000 1.732 302 M HN -0.069 nan 8.290 nan 0.000 0.504 303 S N 2.574 118.266 115.700 -0.014 0.000 2.560 303 S HA 0.311 4.803 4.470 0.038 0.000 0.284 303 S C -2.000 172.607 174.600 0.011 0.000 1.327 303 S CA -0.856 57.339 58.200 -0.009 0.000 1.055 303 S CB 0.794 63.986 63.200 -0.014 0.000 0.868 303 S HN 0.611 nan 8.310 nan 0.000 0.506 304 P HA -0.143 nan 4.420 nan 0.000 0.215 304 P C 1.248 178.589 177.300 0.068 0.000 1.157 304 P CA 1.198 64.317 63.100 0.031 0.000 0.874 304 P CB 0.050 31.749 31.700 -0.002 0.000 0.790 305 E N -0.111 120.104 120.200 0.026 0.000 2.077 305 E HA -0.157 4.216 4.350 0.038 0.000 0.193 305 E C 2.114 178.712 176.600 -0.003 0.000 0.989 305 E CA 1.579 57.984 56.400 0.010 0.000 0.800 305 E CB -1.382 28.316 29.700 -0.003 0.000 0.746 305 E HN 0.193 nan 8.360 nan 0.000 0.452 306 A N 1.237 124.051 122.820 -0.010 0.000 1.902 306 A HA -0.168 4.175 4.320 0.038 0.000 0.217 306 A C 2.081 179.637 177.584 -0.046 0.000 1.181 306 A CA 1.383 53.390 52.037 -0.051 0.000 0.623 306 A CB -0.848 18.102 19.000 -0.084 0.000 0.818 306 A HN 0.252 nan 8.150 nan 0.000 0.443 307 F N 0.314 120.182 119.950 -0.138 0.000 2.146 307 F HA -0.035 4.515 4.527 0.038 0.000 0.298 307 F C 1.766 177.503 175.800 -0.104 0.000 1.096 307 F CA 1.478 59.400 58.000 -0.131 0.000 1.275 307 F CB -0.148 38.790 39.000 -0.104 0.000 1.008 307 F HN 0.111 nan 8.300 nan 0.000 0.480 308 L N 0.093 121.289 121.223 -0.045 0.000 2.478 308 L HA -0.105 4.258 4.340 0.038 0.000 0.223 308 L C 2.242 179.013 176.870 -0.165 0.000 1.140 308 L CA 0.570 55.331 54.840 -0.131 0.000 0.842 308 L CB -0.621 41.428 42.059 -0.017 0.000 0.953 308 L HN 0.227 nan 8.230 nan 0.000 0.452 309 Q N 1.173 120.888 119.800 -0.142 0.000 2.112 309 Q HA -0.295 4.068 4.340 0.038 0.000 0.206 309 Q C 1.957 177.863 176.000 -0.156 0.000 0.987 309 Q CA 2.070 57.800 55.803 -0.121 0.000 0.858 309 Q CB -0.141 28.538 28.738 -0.099 0.000 0.905 309 Q HN 0.489 nan 8.270 nan 0.000 0.420 310 E N -0.998 119.071 120.200 -0.218 0.000 2.085 310 E HA -0.238 4.135 4.350 0.038 0.000 0.194 310 E C 1.685 178.143 176.600 -0.236 0.000 0.994 310 E CA 1.194 57.467 56.400 -0.212 0.000 0.801 310 E CB -0.272 29.259 29.700 -0.281 0.000 0.743 310 E HN 0.498 nan 8.360 nan 0.000 0.453 311 A N 0.386 123.038 122.820 -0.280 0.000 1.930 311 A HA -0.195 4.148 4.320 0.038 0.000 0.217 311 A C 2.072 179.460 177.584 -0.326 0.000 1.175 311 A CA 1.441 53.290 52.037 -0.313 0.000 0.627 311 A CB -0.436 18.393 19.000 -0.285 0.000 0.815 311 A HN 0.228 nan 8.150 nan 0.000 0.443 312 Q N -0.288 119.373 119.800 -0.232 0.000 2.050 312 Q HA -0.108 4.255 4.340 0.038 0.000 0.202 312 Q C 2.068 177.956 176.000 -0.187 0.000 0.980 312 Q CA 1.962 57.655 55.803 -0.184 0.000 0.840 312 Q CB -0.552 28.126 28.738 -0.100 0.000 0.898 312 Q HN 0.390 nan 8.270 nan 0.000 0.424 313 V N 0.290 120.098 119.914 -0.176 0.000 2.287 313 V HA -0.323 3.819 4.120 0.038 0.000 0.248 313 V C 2.126 177.995 176.094 -0.375 0.000 1.053 313 V CA 2.131 64.293 62.300 -0.229 0.000 1.027 313 V CB -0.577 31.127 31.823 -0.199 0.000 0.646 313 V HN 0.469 nan 8.190 nan 0.000 0.447 314 M N -0.786 118.576 119.600 -0.397 0.000 2.358 314 M HA -0.161 4.342 4.480 0.038 0.000 0.264 314 M C 2.048 178.099 176.300 -0.415 0.000 1.064 314 M CA 1.515 56.549 55.300 -0.444 0.000 1.093 314 M CB -0.476 31.882 32.600 -0.402 0.000 1.401 314 M HN 0.259 nan 8.290 nan 0.000 0.440 315 K N 0.328 120.464 120.400 -0.440 0.000 2.288 315 K HA -0.068 4.275 4.320 0.038 0.000 0.201 315 K C 1.680 178.235 176.600 -0.075 0.000 1.048 315 K CA 0.850 56.918 56.287 -0.366 0.000 0.956 315 K CB 0.118 32.387 32.500 -0.386 0.000 0.746 315 K HN 0.372 nan 8.250 nan 0.000 0.461 316 K N 0.054 120.381 120.400 -0.121 0.000 2.313 316 K HA 0.166 4.509 4.320 0.038 0.000 0.197 316 K C 0.284 176.851 176.600 -0.055 0.000 1.061 316 K CA 0.182 56.445 56.287 -0.040 0.000 0.980 316 K CB 0.507 33.001 32.500 -0.011 0.000 0.888 316 K HN -0.004 nan 8.250 nan 0.000 0.502 317 L N 3.241 124.348 121.223 -0.193 0.000 2.262 317 L HA 0.309 4.672 4.340 0.038 0.000 0.288 317 L C -0.425 176.419 176.870 -0.045 0.000 1.035 317 L CA -0.534 54.250 54.840 -0.093 0.000 0.820 317 L CB 0.736 42.545 42.059 -0.417 0.000 1.204 317 L HN -0.008 nan 8.230 nan 0.000 0.424 318 R N 3.313 123.855 120.500 0.070 0.000 2.561 318 R HA 0.600 4.963 4.340 0.038 0.000 0.297 318 R C -1.135 174.965 176.300 -0.332 0.000 0.969 318 R CA -0.825 55.227 56.100 -0.079 0.000 0.879 318 R CB 2.697 33.007 30.300 0.016 0.000 1.178 318 R HN 0.592 nan 8.270 nan 0.000 0.445 319 H N 1.453 120.257 119.070 -0.442 0.000 3.081 319 H HA -0.024 4.556 4.556 0.041 0.000 0.322 319 H C 0.085 175.256 175.328 -0.262 0.000 1.266 319 H CA -0.117 55.603 56.048 -0.547 0.000 1.279 319 H CB 1.705 30.835 29.762 -1.054 0.000 1.954 319 H HN 0.780 nan 8.280 nan 0.000 0.530 320 E N 1.903 121.794 120.200 -0.516 0.000 2.265 320 E HA -0.090 4.282 4.350 0.038 0.000 0.196 320 E C 0.140 176.737 176.600 -0.006 0.000 0.996 320 E CA 0.853 57.121 56.400 -0.219 0.000 0.832 320 E CB 0.234 29.777 29.700 -0.262 0.000 0.756 320 E HN 0.166 nan 8.360 nan 0.000 0.491 321 K N 0.817 121.371 120.400 0.257 0.000 2.498 321 K HA 0.309 4.652 4.320 0.038 0.000 0.207 321 K C -0.241 176.441 176.600 0.137 0.000 1.033 321 K CA 0.002 56.401 56.287 0.188 0.000 1.138 321 K CB 0.691 33.306 32.500 0.193 0.000 0.860 321 K HN 0.215 nan 8.250 nan 0.000 0.490 322 L N 1.062 122.356 121.223 0.120 0.000 2.346 322 L HA 0.393 4.755 4.340 0.038 0.000 0.276 322 L C 0.218 177.119 176.870 0.053 0.000 1.006 322 L CA -1.269 53.639 54.840 0.113 0.000 0.817 322 L CB 2.051 44.142 42.059 0.052 0.000 1.272 322 L HN -0.303 nan 8.230 nan 0.000 0.421 323 V N 2.260 122.220 119.914 0.077 0.000 2.694 323 V HA -0.091 4.051 4.120 0.038 0.000 0.306 323 V C 0.426 176.487 176.094 -0.055 0.000 1.054 323 V CA 0.247 62.548 62.300 0.001 0.000 1.161 323 V CB 0.824 32.650 31.823 0.005 0.000 0.916 323 V HN 0.801 nan 8.190 nan 0.000 0.490 324 Q N 2.878 122.620 119.800 -0.097 0.000 2.257 324 Q HA 0.453 4.816 4.340 0.038 0.000 0.255 324 Q C -0.720 175.172 176.000 -0.180 0.000 0.920 324 Q CA -0.921 54.832 55.803 -0.083 0.000 0.927 324 Q CB 1.531 30.292 28.738 0.039 0.000 1.229 324 Q HN 0.665 nan 8.270 nan 0.000 0.433 325 L N 4.436 125.590 121.223 -0.114 0.000 2.380 325 L HA 0.068 4.430 4.340 0.038 0.000 0.273 325 L C -0.684 176.340 176.870 0.257 0.000 1.138 325 L CA 0.657 55.417 54.840 -0.133 0.000 0.832 325 L CB 0.405 42.217 42.059 -0.412 0.000 1.124 325 L HN 0.756 nan 8.230 nan 0.000 0.454 326 Y N 3.826 124.188 120.300 0.104 0.000 2.539 326 Y HA 0.662 5.235 4.550 0.038 0.000 0.284 326 Y C 0.810 176.800 175.900 0.149 0.000 1.134 326 Y CA -0.013 58.190 58.100 0.170 0.000 1.251 326 Y CB -0.210 38.232 38.460 -0.030 0.000 1.260 326 Y HN 0.681 nan 8.280 nan 0.000 0.528 327 A N -0.782 122.113 122.820 0.125 0.000 2.601 327 A HA 0.642 4.984 4.320 0.038 0.000 0.291 327 A C -1.995 175.589 177.584 -0.000 0.000 1.075 327 A CA -0.308 51.750 52.037 0.035 0.000 0.671 327 A CB 1.216 19.944 19.000 -0.453 0.000 1.277 327 A HN -0.033 nan 8.150 nan 0.000 0.417 328 V N 0.202 120.152 119.914 0.061 0.000 2.971 328 V HA 0.751 4.893 4.120 0.038 0.000 0.309 328 V C -1.635 174.512 176.094 0.089 0.000 1.130 328 V CA -0.471 61.861 62.300 0.054 0.000 0.964 328 V CB 2.114 33.958 31.823 0.034 0.000 1.029 328 V HN 1.173 nan 8.190 nan 0.000 0.427 329 V N 5.928 125.917 119.914 0.125 0.000 2.326 329 V HA 0.383 4.525 4.120 0.038 0.000 0.281 329 V C 0.793 176.954 176.094 0.112 0.000 1.015 329 V CA 0.398 62.785 62.300 0.144 0.000 0.823 329 V CB 1.306 33.280 31.823 0.252 0.000 1.009 329 V HN 1.060 nan 8.190 nan 0.000 0.436 330 S N 2.320 118.069 115.700 0.082 0.000 2.577 330 S HA 0.330 4.823 4.470 0.038 0.000 0.219 330 S C 0.269 174.893 174.600 0.040 0.000 0.962 330 S CA -0.351 57.886 58.200 0.061 0.000 0.921 330 S CB -0.011 63.221 63.200 0.053 0.000 0.789 330 S HN 0.768 nan 8.310 nan 0.000 0.497 331 E N 0.949 121.168 120.200 0.032 0.000 2.343 331 E HA 0.383 4.756 4.350 0.038 0.000 0.270 331 E C -1.320 175.267 176.600 -0.022 0.000 0.895 331 E CA -0.940 55.464 56.400 0.006 0.000 0.767 331 E CB 1.166 30.875 29.700 0.015 0.000 1.248 331 E HN 0.157 nan 8.360 nan 0.000 0.440 332 E N 2.683 122.852 120.200 -0.050 0.000 2.452 332 E HA 0.055 4.428 4.350 0.038 0.000 0.261 332 E C -2.093 174.477 176.600 -0.051 0.000 0.987 332 E CA -0.816 55.530 56.400 -0.090 0.000 0.926 332 E CB -0.032 29.615 29.700 -0.088 0.000 0.934 332 E HN 0.144 nan 8.360 nan 0.000 0.452 333 P HA 0.089 nan 4.420 nan 0.000 0.271 333 P C -0.502 176.590 177.300 -0.347 0.000 1.220 333 P CA 0.177 63.150 63.100 -0.211 0.000 0.768 333 P CB 0.530 32.141 31.700 -0.149 0.000 0.848 334 I N 3.728 124.012 120.570 -0.476 0.000 2.440 334 I HA 0.256 4.449 4.170 0.038 0.000 0.294 334 I C -0.107 175.641 176.117 -0.615 0.000 0.995 334 I CA -0.495 60.599 61.300 -0.343 0.000 1.306 334 I CB 0.466 38.367 38.000 -0.165 0.000 1.407 334 I HN 0.322 nan 8.210 nan 0.000 0.501 335 Y N 5.121 125.481 120.300 0.100 0.000 2.524 335 Y HA 0.565 5.137 4.550 0.037 0.000 0.347 335 Y C -0.397 175.570 175.900 0.111 0.000 1.005 335 Y CA -0.740 57.431 58.100 0.120 0.000 1.025 335 Y CB 1.750 40.227 38.460 0.027 0.000 1.275 335 Y HN 0.255 nan 8.280 nan 0.000 0.460 336 I N 3.401 124.125 120.570 0.257 0.000 2.389 336 I HA 0.446 4.639 4.170 0.038 0.000 0.288 336 I C -1.053 175.087 176.117 0.038 0.000 0.999 336 I CA -1.005 60.331 61.300 0.060 0.000 1.129 336 I CB 1.447 39.395 38.000 -0.087 0.000 1.288 336 I HN 0.244 nan 8.210 nan 0.000 0.444 337 V N 7.383 127.274 119.914 -0.038 0.000 2.370 337 V HA 0.513 4.655 4.120 0.038 0.000 0.279 337 V C 0.106 176.132 176.094 -0.114 0.000 1.029 337 V CA -0.469 61.785 62.300 -0.077 0.000 0.870 337 V CB 1.265 32.952 31.823 -0.227 0.000 0.984 337 V HN 0.590 nan 8.190 nan 0.000 0.451 338 I N 0.225 120.707 120.570 -0.145 0.000 3.042 338 I HA 0.651 4.843 4.170 0.038 0.000 0.310 338 I C 0.084 175.881 176.117 -0.534 0.000 1.117 338 I CA -1.099 59.994 61.300 -0.345 0.000 1.003 338 I CB 1.935 39.813 38.000 -0.204 0.000 1.228 338 I HN 0.566 nan 8.210 nan 0.000 0.443 339 E N 1.979 121.649 120.200 -0.884 0.000 2.765 339 E HA -0.167 4.206 4.350 0.038 0.000 0.256 339 E C -1.478 175.062 176.600 -0.101 0.000 0.935 339 E CA 0.253 56.314 56.400 -0.565 0.000 0.954 339 E CB 0.345 29.847 29.700 -0.330 0.000 0.908 339 E HN 0.526 nan 8.360 nan 0.000 0.500 340 Y N 6.118 126.401 120.300 -0.028 0.000 2.436 340 Y HA 0.124 4.697 4.550 0.038 0.000 0.336 340 Y C -0.489 175.419 175.900 0.012 0.000 1.049 340 Y CA -0.515 57.598 58.100 0.022 0.000 1.294 340 Y CB 0.517 39.027 38.460 0.083 0.000 1.179 340 Y HN 0.403 nan 8.280 nan 0.000 0.520 341 M N 6.421 125.672 119.600 -0.580 0.000 2.047 341 M HA 0.134 4.636 4.480 0.038 0.000 0.342 341 M C 1.119 176.971 176.300 -0.747 0.000 1.058 341 M CA -0.246 54.749 55.300 -0.509 0.000 0.991 341 M CB 0.927 33.362 32.600 -0.274 0.000 1.474 341 M HN 0.839 nan 8.290 nan 0.000 0.419 342 S N 1.689 116.998 115.700 -0.652 0.000 2.500 342 S HA -0.099 4.394 4.470 0.038 0.000 0.239 342 S C 1.207 175.681 174.600 -0.210 0.000 0.989 342 S CA 1.007 58.930 58.200 -0.461 0.000 0.951 342 S CB 0.006 63.149 63.200 -0.094 0.000 0.759 342 S HN 0.517 nan 8.310 nan 0.000 0.523 343 K N 1.046 121.315 120.400 -0.219 0.000 2.358 343 K HA 0.451 4.793 4.320 0.038 0.000 0.197 343 K C 1.285 177.854 176.600 -0.052 0.000 1.025 343 K CA 0.386 56.607 56.287 -0.110 0.000 1.104 343 K CB 0.163 32.492 32.500 -0.286 0.000 0.855 343 K HN 0.495 nan 8.250 nan 0.000 0.531 344 G N 0.590 109.323 108.800 -0.112 0.000 2.598 344 G HA2 -0.301 3.681 3.960 0.038 0.000 0.244 344 G HA3 -0.301 3.681 3.960 0.038 0.000 0.244 344 G C -0.203 174.671 174.900 -0.044 0.000 1.302 344 G CA -0.130 44.936 45.100 -0.056 0.000 0.903 344 G HN 0.414 nan 8.290 nan 0.000 0.575 345 S N -0.416 115.282 115.700 -0.003 0.000 2.585 345 S HA 0.444 4.936 4.470 0.038 0.000 0.273 345 S C 1.566 176.194 174.600 0.047 0.000 1.339 345 S CA 0.370 58.571 58.200 0.001 0.000 1.028 345 S CB 1.607 64.809 63.200 0.003 0.000 0.906 345 S HN 1.946 nan 8.310 nan 0.000 0.528 346 L N 2.150 123.393 121.223 0.034 0.000 2.043 346 L HA -0.078 4.285 4.340 0.038 0.000 0.212 346 L C 2.121 179.075 176.870 0.140 0.000 1.075 346 L CA 1.768 56.663 54.840 0.093 0.000 0.752 346 L CB -1.190 40.900 42.059 0.052 0.000 0.891 346 L HN 0.839 nan 8.230 nan 0.000 0.432 347 L N -0.341 120.934 121.223 0.086 0.000 1.989 347 L HA -0.247 4.115 4.340 0.038 0.000 0.211 347 L C 2.182 179.106 176.870 0.090 0.000 1.071 347 L CA 2.083 56.974 54.840 0.084 0.000 0.749 347 L CB -1.072 41.021 42.059 0.056 0.000 0.890 347 L HN 0.356 nan 8.230 nan 0.000 0.431 348 D N -1.350 119.103 120.400 0.089 0.000 2.117 348 D HA -0.233 4.429 4.640 0.038 0.000 0.197 348 D C 2.055 178.426 176.300 0.118 0.000 0.987 348 D CA 1.295 55.346 54.000 0.085 0.000 0.829 348 D CB -0.311 40.533 40.800 0.072 0.000 0.961 348 D HN 0.359 nan 8.370 nan 0.000 0.460 349 F N 1.057 121.011 119.950 0.007 0.000 2.134 349 F HA -0.175 4.374 4.527 0.036 0.000 0.299 349 F C 1.986 177.800 175.800 0.024 0.000 1.097 349 F CA 0.832 58.839 58.000 0.011 0.000 1.264 349 F CB -0.155 38.846 39.000 0.002 0.000 1.001 349 F HN -0.125 nan 8.300 nan 0.000 0.479 350 L N 0.658 121.917 121.223 0.060 0.000 2.083 350 L HA -0.180 4.182 4.340 0.038 0.000 0.209 350 L C 2.213 179.047 176.870 -0.060 0.000 1.083 350 L CA 1.736 56.562 54.840 -0.024 0.000 0.752 350 L CB -1.091 41.007 42.059 0.065 0.000 0.899 350 L HN 0.135 nan 8.230 nan 0.000 0.433 351 K N -1.186 119.202 120.400 -0.020 0.000 2.365 351 K HA 0.095 4.437 4.320 0.038 0.000 0.197 351 K C 1.239 177.818 176.600 -0.036 0.000 1.042 351 K CA 0.527 56.806 56.287 -0.014 0.000 0.987 351 K CB 0.098 32.608 32.500 0.016 0.000 0.779 351 K HN 0.369 nan 8.250 nan 0.000 0.484 352 G N 0.992 109.750 108.800 -0.070 0.000 2.630 352 G HA2 -0.048 3.935 3.960 0.038 0.000 0.223 352 G HA3 -0.048 3.935 3.960 0.038 0.000 0.223 352 G C 0.625 175.469 174.900 -0.093 0.000 1.434 352 G CA -0.254 44.807 45.100 -0.066 0.000 1.057 352 G HN 0.089 nan 8.290 nan 0.000 0.570 353 E N -1.270 118.886 120.200 -0.073 0.000 2.023 353 E HA -0.183 4.190 4.350 0.038 0.000 0.196 353 E C 2.337 178.915 176.600 -0.037 0.000 1.003 353 E CA 1.128 57.509 56.400 -0.031 0.000 0.809 353 E CB -0.144 29.541 29.700 -0.025 0.000 0.755 353 E HN 0.278 nan 8.360 nan 0.000 0.449 354 M N 0.681 120.160 119.600 -0.202 0.000 2.279 354 M HA -0.058 4.444 4.480 0.038 0.000 0.264 354 M C 2.183 178.380 176.300 -0.171 0.000 1.062 354 M CA 1.494 56.659 55.300 -0.224 0.000 1.099 354 M CB -1.315 31.051 32.600 -0.391 0.000 1.394 354 M HN 0.282 nan 8.290 nan 0.000 0.426 355 G N -0.240 108.367 108.800 -0.323 0.000 2.503 355 G HA2 -0.304 3.679 3.960 0.038 0.000 0.221 355 G HA3 -0.304 3.679 3.960 0.038 0.000 0.221 355 G C 1.681 176.545 174.900 -0.060 0.000 1.131 355 G CA 1.341 46.309 45.100 -0.218 0.000 0.756 355 G HN 0.353 nan 8.290 nan 0.000 0.572 356 K N -0.360 120.037 120.400 -0.005 0.000 2.288 356 K HA 0.044 4.386 4.320 0.038 0.000 0.201 356 K C 1.630 178.126 176.600 -0.174 0.000 1.048 356 K CA 0.575 56.802 56.287 -0.100 0.000 0.956 356 K CB -0.280 32.116 32.500 -0.174 0.000 0.746 356 K HN 0.492 nan 8.250 nan 0.000 0.461 357 Y N -0.210 120.055 120.300 -0.057 0.000 2.466 357 Y HA 0.235 4.807 4.550 0.037 0.000 0.272 357 Y C 0.141 176.034 175.900 -0.012 0.000 1.169 357 Y CA -0.309 57.774 58.100 -0.028 0.000 1.285 357 Y CB 0.038 38.483 38.460 -0.025 0.000 1.078 357 Y HN -0.177 nan 8.280 nan 0.000 0.523 358 L N 1.278 122.563 121.223 0.102 0.000 2.380 358 L HA 0.270 4.633 4.340 0.038 0.000 0.273 358 L C 0.222 177.130 176.870 0.064 0.000 1.138 358 L CA -0.203 54.686 54.840 0.082 0.000 0.832 358 L CB 0.552 42.650 42.059 0.065 0.000 1.124 358 L HN -0.007 nan 8.230 nan 0.000 0.454 359 R N 0.981 121.524 120.500 0.071 0.000 2.943 359 R HA 0.390 4.753 4.340 0.038 0.000 0.246 359 R C 0.839 177.180 176.300 0.068 0.000 1.201 359 R CA -0.826 55.323 56.100 0.080 0.000 1.056 359 R CB 0.537 30.896 30.300 0.099 0.000 1.243 359 R HN 0.489 nan 8.270 nan 0.000 0.498 360 L N 1.639 122.911 121.223 0.082 0.000 2.021 360 L HA -0.163 4.199 4.340 0.038 0.000 0.215 360 L C -0.900 176.008 176.870 0.063 0.000 1.074 360 L CA 2.262 57.120 54.840 0.030 0.000 0.760 360 L CB -0.878 41.105 42.059 -0.126 0.000 0.889 360 L HN 0.448 nan 8.230 nan 0.000 0.433 361 P HA -0.177 nan 4.420 nan 0.000 0.215 361 P C 1.354 178.664 177.300 0.017 0.000 1.153 361 P CA 1.308 64.309 63.100 -0.164 0.000 0.853 361 P CB 0.074 31.517 31.700 -0.429 0.000 0.788 362 Q N -0.856 118.956 119.800 0.020 0.000 2.079 362 Q HA -0.067 4.296 4.340 0.038 0.000 0.200 362 Q C 2.184 178.227 176.000 0.073 0.000 0.974 362 Q CA 1.181 57.017 55.803 0.056 0.000 0.840 362 Q CB -0.928 27.856 28.738 0.077 0.000 0.898 362 Q HN 0.230 nan 8.270 nan 0.000 0.430 363 L N -0.582 120.680 121.223 0.065 0.000 2.093 363 L HA -0.141 4.222 4.340 0.038 0.000 0.208 363 L C 2.119 179.005 176.870 0.026 0.000 1.085 363 L CA 0.650 55.520 54.840 0.050 0.000 0.755 363 L CB -0.358 41.719 42.059 0.030 0.000 0.904 363 L HN 0.113 nan 8.230 nan 0.000 0.435 364 V N -0.116 119.818 119.914 0.033 0.000 2.453 364 V HA -0.284 3.858 4.120 0.038 0.000 0.247 364 V C 2.082 178.210 176.094 0.056 0.000 1.048 364 V CA 2.030 64.326 62.300 -0.006 0.000 1.049 364 V CB -0.357 31.437 31.823 -0.048 0.000 0.672 364 V HN 0.482 nan 8.190 nan 0.000 0.457 365 D N -0.386 120.071 120.400 0.095 0.000 2.144 365 D HA -0.193 4.470 4.640 0.038 0.000 0.200 365 D C 2.180 178.523 176.300 0.071 0.000 0.978 365 D CA 1.437 55.488 54.000 0.085 0.000 0.833 365 D CB -0.076 40.769 40.800 0.075 0.000 0.961 365 D HN 0.369 nan 8.370 nan 0.000 0.470 366 M N 0.073 119.711 119.600 0.063 0.000 2.117 366 M HA -0.087 4.415 4.480 0.038 0.000 0.262 366 M C 2.402 178.749 176.300 0.078 0.000 1.065 366 M CA 1.483 56.818 55.300 0.058 0.000 1.114 366 M CB -0.257 32.377 32.600 0.056 0.000 1.361 366 M HN 0.107 nan 8.290 nan 0.000 0.408 367 A N 0.509 123.373 122.820 0.075 0.000 1.940 367 A HA -0.084 4.258 4.320 0.038 0.000 0.219 367 A C 2.377 180.118 177.584 0.261 0.000 1.176 367 A CA 2.002 54.121 52.037 0.136 0.000 0.631 367 A CB -0.930 18.100 19.000 0.050 0.000 0.814 367 A HN 0.511 nan 8.150 nan 0.000 0.446 368 A N -0.896 122.021 122.820 0.162 0.000 1.930 368 A HA -0.165 4.177 4.320 0.038 0.000 0.217 368 A C 2.111 179.764 177.584 0.115 0.000 1.175 368 A CA 1.518 53.638 52.037 0.138 0.000 0.627 368 A CB -0.486 18.569 19.000 0.092 0.000 0.815 368 A HN 0.656 nan 8.150 nan 0.000 0.443 369 Q N -0.494 119.366 119.800 0.101 0.000 2.084 369 Q HA -0.106 4.257 4.340 0.038 0.000 0.202 369 Q C 2.005 178.054 176.000 0.082 0.000 0.978 369 Q CA 1.568 57.420 55.803 0.082 0.000 0.844 369 Q CB -0.320 28.454 28.738 0.059 0.000 0.898 369 Q HN 0.742 nan 8.270 nan 0.000 0.426 370 I N 0.559 121.199 120.570 0.117 0.000 2.286 370 I HA -0.258 3.935 4.170 0.038 0.000 0.248 370 I C 2.370 178.521 176.117 0.057 0.000 1.115 370 I CA 0.919 62.291 61.300 0.121 0.000 1.392 370 I CB -0.343 37.795 38.000 0.230 0.000 1.065 370 I HN 0.151 nan 8.210 nan 0.000 0.418 371 A N -0.346 122.531 122.820 0.095 0.000 1.930 371 A HA -0.205 4.137 4.320 0.038 0.000 0.217 371 A C 2.479 179.997 177.584 -0.111 0.000 1.175 371 A CA 1.983 53.943 52.037 -0.129 0.000 0.627 371 A CB -0.662 18.286 19.000 -0.086 0.000 0.815 371 A HN 0.389 nan 8.150 nan 0.000 0.443 372 S N -0.487 115.201 115.700 -0.020 0.000 2.383 372 S HA -0.014 4.478 4.470 0.038 0.000 0.227 372 S C 2.031 176.551 174.600 -0.133 0.000 1.026 372 S CA 1.705 59.905 58.200 -0.000 0.000 0.981 372 S CB -0.634 62.624 63.200 0.097 0.000 0.818 372 S HN 0.657 nan 8.310 nan 0.000 0.472 373 G N 1.582 110.294 108.800 -0.147 0.000 2.421 373 G HA2 -0.147 3.835 3.960 0.038 0.000 0.216 373 G HA3 -0.147 3.835 3.960 0.038 0.000 0.216 373 G C 1.449 176.199 174.900 -0.249 0.000 1.171 373 G CA 0.989 45.942 45.100 -0.245 0.000 0.775 373 G HN 0.442 nan 8.290 nan 0.000 0.543 374 M N 1.175 120.547 119.600 -0.380 0.000 2.296 374 M HA 0.136 4.638 4.480 0.038 0.000 0.265 374 M C 2.877 178.865 176.300 -0.520 0.000 1.064 374 M CA 0.877 55.755 55.300 -0.704 0.000 1.109 374 M CB -1.011 30.581 32.600 -1.680 0.000 1.396 374 M HN 0.325 nan 8.290 nan 0.000 0.430 375 A N -0.929 121.738 122.820 -0.255 0.000 1.968 375 A HA -0.188 4.155 4.320 0.038 0.000 0.217 375 A C 2.103 179.686 177.584 -0.002 0.000 1.169 375 A CA 1.026 53.057 52.037 -0.011 0.000 0.638 375 A CB -0.897 18.136 19.000 0.054 0.000 0.812 375 A HN 0.498 nan 8.150 nan 0.000 0.446 376 Y N 0.575 120.749 120.300 -0.210 0.000 2.133 376 Y HA -0.157 4.416 4.550 0.039 0.000 0.287 376 Y C 2.254 178.104 175.900 -0.084 0.000 1.134 376 Y CA 1.919 59.908 58.100 -0.184 0.000 1.133 376 Y CB -0.499 37.676 38.460 -0.474 0.000 0.987 376 Y HN 0.037 nan 8.280 nan 0.000 0.502 377 V N 1.181 121.018 119.914 -0.128 0.000 2.278 377 V HA -0.383 3.760 4.120 0.038 0.000 0.251 377 V C 2.407 178.482 176.094 -0.032 0.000 1.062 377 V CA 2.396 64.644 62.300 -0.087 0.000 1.038 377 V CB -0.845 31.020 31.823 0.069 0.000 0.646 377 V HN 0.565 nan 8.190 nan 0.000 0.447 378 E N 0.189 120.391 120.200 0.004 0.000 2.033 378 E HA -0.278 4.095 4.350 0.038 0.000 0.199 378 E C 2.447 179.064 176.600 0.027 0.000 1.011 378 E CA 1.784 58.238 56.400 0.089 0.000 0.815 378 E CB -0.145 29.663 29.700 0.179 0.000 0.755 378 E HN 0.546 nan 8.360 nan 0.000 0.451 379 R N -0.528 119.956 120.500 -0.026 0.000 2.152 379 R HA -0.076 4.287 4.340 0.038 0.000 0.232 379 R C 1.953 178.206 176.300 -0.078 0.000 1.117 379 R CA 1.081 57.159 56.100 -0.037 0.000 0.981 379 R CB -0.126 30.159 30.300 -0.026 0.000 0.870 379 R HN 0.325 nan 8.270 nan 0.000 0.451 380 M N 0.409 119.912 119.600 -0.162 0.000 2.563 380 M HA 0.050 4.552 4.480 0.038 0.000 0.231 380 M C -0.294 176.049 176.300 0.070 0.000 1.136 380 M CA 0.483 55.724 55.300 -0.099 0.000 1.026 380 M CB -0.872 31.559 32.600 -0.282 0.000 1.597 380 M HN 0.175 nan 8.290 nan 0.000 0.495 381 N N -0.789 117.931 118.700 0.034 0.000 2.747 381 N HA -0.226 4.536 4.740 0.038 0.000 0.249 381 N C -1.031 174.450 175.510 -0.048 0.000 1.107 381 N CA 0.446 53.494 53.050 -0.003 0.000 0.707 381 N CB -1.503 36.950 38.487 -0.057 0.000 1.054 381 N HN 0.361 nan 8.380 nan 0.000 0.555 382 Y N -0.840 119.453 120.300 -0.012 0.000 2.534 382 Y HA 0.703 5.274 4.550 0.035 0.000 0.329 382 Y C 0.318 176.266 175.900 0.080 0.000 1.154 382 Y CA -0.877 57.240 58.100 0.028 0.000 1.192 382 Y CB 1.439 39.918 38.460 0.031 0.000 1.275 382 Y HN -0.107 nan 8.280 nan 0.000 0.491 383 V N 2.202 122.280 119.914 0.272 0.000 2.656 383 V HA 0.222 4.365 4.120 0.038 0.000 0.307 383 V C -0.005 176.245 176.094 0.259 0.000 1.051 383 V CA -0.271 62.177 62.300 0.247 0.000 0.893 383 V CB 1.547 33.481 31.823 0.186 0.000 0.999 383 V HN 1.006 nan 8.190 nan 0.000 0.426 384 H N 5.490 124.652 119.070 0.153 0.000 2.370 384 H HA 0.180 4.756 4.556 0.033 0.000 0.304 384 H C 1.450 176.795 175.328 0.029 0.000 1.055 384 H CA 1.765 57.846 56.048 0.055 0.000 1.373 384 H CB 0.451 30.174 29.762 -0.065 0.000 1.423 384 H HN 0.824 nan 8.280 nan 0.000 0.533 385 R N -0.877 119.786 120.500 0.272 0.000 3.590 385 R HA -0.160 4.202 4.340 0.038 0.000 0.463 385 R C -0.245 176.248 176.300 0.322 0.000 0.657 385 R CA 1.352 57.564 56.100 0.186 0.000 1.512 385 R CB -1.535 28.653 30.300 -0.187 0.000 2.154 385 R HN 0.302 nan 8.270 nan 0.000 0.409 386 D N 0.597 121.258 120.400 0.435 0.000 2.720 386 D HA 0.169 4.832 4.640 0.038 0.000 0.285 386 D C -0.846 175.599 176.300 0.242 0.000 1.359 386 D CA -0.388 53.802 54.000 0.317 0.000 0.818 386 D CB 0.300 41.184 40.800 0.141 0.000 1.108 386 D HN -0.012 nan 8.370 nan 0.000 0.474 387 L N 1.565 122.892 121.223 0.173 0.000 2.418 387 L HA 0.398 4.761 4.340 0.038 0.000 0.274 387 L C -0.277 176.609 176.870 0.027 0.000 1.135 387 L CA 0.728 55.532 54.840 -0.060 0.000 0.870 387 L CB 0.023 42.111 42.059 0.048 0.000 1.154 387 L HN 0.091 nan 8.230 nan 0.000 0.462 388 R N 2.979 123.423 120.500 -0.094 0.000 2.728 388 R HA 0.410 4.772 4.340 0.038 0.000 0.259 388 R C 0.285 176.507 176.300 -0.129 0.000 1.057 388 R CA 0.013 55.957 56.100 -0.261 0.000 0.908 388 R CB 1.083 31.046 30.300 -0.563 0.000 1.259 388 R HN 0.664 nan 8.270 nan 0.000 0.472 389 A N 2.068 124.873 122.820 -0.025 0.000 1.978 389 A HA -0.112 4.230 4.320 0.038 0.000 0.220 389 A C 1.841 179.402 177.584 -0.039 0.000 1.170 389 A CA 2.049 54.093 52.037 0.012 0.000 0.636 389 A CB -0.470 18.587 19.000 0.095 0.000 0.810 389 A HN 0.765 nan 8.150 nan 0.000 0.448 390 A N -0.161 122.595 122.820 -0.107 0.000 2.070 390 A HA -0.136 4.207 4.320 0.038 0.000 0.220 390 A C 1.479 179.012 177.584 -0.085 0.000 1.159 390 A CA 1.591 53.569 52.037 -0.098 0.000 0.656 390 A CB -0.361 18.547 19.000 -0.154 0.000 0.800 390 A HN 0.501 nan 8.150 nan 0.000 0.453 391 N N -0.289 118.347 118.700 -0.106 0.000 2.238 391 N HA 0.206 4.969 4.740 0.038 0.000 0.222 391 N C -0.606 174.849 175.510 -0.092 0.000 1.133 391 N CA 0.091 53.088 53.050 -0.088 0.000 0.854 391 N CB 0.553 38.990 38.487 -0.083 0.000 1.041 391 N HN 0.255 nan 8.380 nan 0.000 0.510 392 I N 1.469 121.997 120.570 -0.070 0.000 2.377 392 I HA 0.361 4.554 4.170 0.038 0.000 0.293 392 I C 0.199 176.286 176.117 -0.049 0.000 0.987 392 I CA -0.615 60.651 61.300 -0.056 0.000 1.185 392 I CB 1.529 39.507 38.000 -0.036 0.000 1.341 392 I HN -0.218 nan 8.210 nan 0.000 0.455 393 L N 5.841 127.030 121.223 -0.057 0.000 2.325 393 L HA 0.659 5.022 4.340 0.038 0.000 0.278 393 L C -0.476 176.321 176.870 -0.121 0.000 1.023 393 L CA -0.968 53.823 54.840 -0.082 0.000 0.811 393 L CB 2.174 44.183 42.059 -0.082 0.000 1.249 393 L HN 0.195 nan 8.230 nan 0.000 0.431 394 V N 1.418 121.224 119.914 -0.180 0.000 2.495 394 V HA 0.697 4.840 4.120 0.038 0.000 0.298 394 V C 0.478 176.393 176.094 -0.299 0.000 1.031 394 V CA -0.327 61.804 62.300 -0.282 0.000 0.871 394 V CB 1.508 33.039 31.823 -0.487 0.000 0.988 394 V HN 0.953 nan 8.190 nan 0.000 0.432 395 G N 2.532 111.177 108.800 -0.259 0.000 3.039 395 G HA2 0.550 4.532 3.960 0.038 0.000 0.159 395 G HA3 0.550 4.532 3.960 0.038 0.000 0.159 395 G C -0.660 174.125 174.900 -0.191 0.000 1.284 395 G CA -0.353 44.620 45.100 -0.211 0.000 0.996 395 G HN 0.556 nan 8.290 nan 0.000 0.592 396 E N 0.293 120.427 120.200 -0.109 0.000 2.373 396 E HA 0.259 4.631 4.350 0.038 0.000 0.263 396 E C 0.136 176.697 176.600 -0.065 0.000 1.073 396 E CA -0.045 56.314 56.400 -0.068 0.000 0.894 396 E CB 0.331 30.016 29.700 -0.024 0.000 1.008 396 E HN 0.375 nan 8.360 nan 0.000 0.420 397 N N 2.943 121.619 118.700 -0.040 0.000 2.754 397 N HA -0.235 4.527 4.740 0.038 0.000 0.248 397 N C -0.348 175.140 175.510 -0.036 0.000 1.093 397 N CA 1.085 54.122 53.050 -0.022 0.000 0.699 397 N CB -1.263 37.216 38.487 -0.013 0.000 1.016 397 N HN 0.671 nan 8.380 nan 0.000 0.552 398 L N -3.592 117.583 121.223 -0.080 0.000 4.232 398 L HA -0.274 4.088 4.340 0.038 0.000 0.415 398 L C -0.013 176.795 176.870 -0.103 0.000 1.168 398 L CA 0.401 55.178 54.840 -0.104 0.000 0.966 398 L CB -1.877 40.183 42.059 0.002 0.000 2.052 398 L HN 0.084 nan 8.230 nan 0.000 0.887 399 V N 0.075 119.925 119.914 -0.108 0.000 2.585 399 V HA 0.017 4.160 4.120 0.038 0.000 0.296 399 V C 0.815 176.847 176.094 -0.102 0.000 1.035 399 V CA 0.315 62.568 62.300 -0.079 0.000 1.084 399 V CB 1.180 32.965 31.823 -0.064 0.000 0.953 399 V HN 0.374 nan 8.190 nan 0.000 0.483 400 C N 6.071 125.337 119.300 -0.057 0.000 2.408 400 C HA 0.644 5.126 4.460 0.038 0.000 0.321 400 C C 0.036 175.014 174.990 -0.019 0.000 1.245 400 C CA -1.189 57.798 59.018 -0.051 0.000 1.523 400 C CB 0.962 28.688 27.740 -0.024 0.000 2.178 400 C HN 0.890 nan 8.230 nan 0.000 0.488 401 K N 2.179 122.564 120.400 -0.024 0.000 2.468 401 K HA 0.585 4.927 4.320 0.038 0.000 0.252 401 K C -1.110 175.496 176.600 0.009 0.000 0.932 401 K CA -0.626 55.666 56.287 0.008 0.000 0.794 401 K CB 2.088 34.592 32.500 0.007 0.000 1.241 401 K HN 0.411 nan 8.250 nan 0.000 0.428 402 V N 2.072 122.008 119.914 0.037 0.000 2.655 402 V HA 0.340 4.482 4.120 0.038 0.000 0.300 402 V C 0.360 176.517 176.094 0.105 0.000 1.044 402 V CA 0.155 62.452 62.300 -0.005 0.000 1.095 402 V CB 0.761 32.576 31.823 -0.014 0.000 0.952 402 V HN 0.990 nan 8.190 nan 0.000 0.485 403 A N 2.590 125.400 122.820 -0.018 0.000 2.548 403 A HA 0.717 5.060 4.320 0.038 0.000 0.282 403 A C -0.266 177.304 177.584 -0.025 0.000 1.288 403 A CA -0.502 51.579 52.037 0.074 0.000 0.748 403 A CB 0.509 19.526 19.000 0.029 0.000 1.339 403 A HN 0.831 nan 8.150 nan 0.000 0.475 404 D N -1.260 119.158 120.400 0.030 0.000 2.803 404 D HA -0.164 4.498 4.640 0.038 0.000 0.233 404 D C -0.491 175.698 176.300 -0.184 0.000 1.182 404 D CA 0.856 54.832 54.000 -0.040 0.000 0.726 404 D CB -1.384 39.392 40.800 -0.040 0.000 0.987 404 D HN 0.419 nan 8.370 nan 0.000 0.412 405 F N -0.136 119.722 119.950 -0.154 0.000 2.676 405 F HA 0.279 4.829 4.527 0.038 0.000 0.300 405 F C 2.285 177.917 175.800 -0.281 0.000 1.160 405 F CA 0.153 57.981 58.000 -0.287 0.000 1.401 405 F CB 0.274 39.155 39.000 -0.198 0.000 1.037 405 F HN 0.345 nan 8.300 nan 0.000 0.522 406 G N 0.117 108.829 108.800 -0.147 0.000 2.450 406 G HA2 -0.198 3.785 3.960 0.038 0.000 0.220 406 G HA3 -0.198 3.785 3.960 0.038 0.000 0.220 406 G C 1.455 176.259 174.900 -0.160 0.000 1.130 406 G CA 0.601 45.601 45.100 -0.166 0.000 0.760 406 G HN 0.412 nan 8.290 nan 0.000 0.557 407 L N 0.619 121.727 121.223 -0.192 0.000 2.607 407 L HA 0.398 4.761 4.340 0.038 0.000 0.228 407 L C 1.437 178.237 176.870 -0.117 0.000 1.123 407 L CA -0.491 54.261 54.840 -0.147 0.000 0.890 407 L CB 0.086 42.075 42.059 -0.116 0.000 1.103 407 L HN 0.180 nan 8.230 nan 0.000 0.468 408 A N 1.124 123.883 122.820 -0.101 0.000 2.425 408 A HA 0.573 4.915 4.320 0.038 0.000 0.249 408 A C -0.004 177.676 177.584 0.160 0.000 1.084 408 A CA -0.051 52.016 52.037 0.050 0.000 0.781 408 A CB 0.288 19.413 19.000 0.208 0.000 1.019 408 A HN 0.180 nan 8.150 nan 0.000 0.490 409 R N 1.165 121.789 120.500 0.207 0.000 2.673 409 R HA 0.361 4.724 4.340 0.038 0.000 0.281 409 R C -1.448 174.758 176.300 -0.157 0.000 0.991 409 R CA -1.022 55.124 56.100 0.078 0.000 0.896 409 R CB 1.470 31.767 30.300 -0.005 0.000 1.201 409 R HN 0.640 nan 8.270 nan 0.000 0.457 410 L N 3.785 124.703 121.223 -0.508 0.000 2.433 410 L HA 0.287 4.650 4.340 0.038 0.000 0.275 410 L C -0.061 176.592 176.870 -0.361 0.000 1.128 410 L CA 0.208 54.531 54.840 -0.862 0.000 0.875 410 L CB 0.066 41.683 42.059 -0.737 0.000 1.171 410 L HN 0.498 nan 8.230 nan 0.000 0.463 411 I N 5.361 125.766 120.570 -0.276 0.000 2.618 411 I HA -0.002 4.190 4.170 0.038 0.000 0.284 411 I C 0.633 176.687 176.117 -0.104 0.000 1.146 411 I CA 0.012 61.238 61.300 -0.122 0.000 1.425 411 I CB 0.626 38.589 38.000 -0.060 0.000 1.383 411 I HN 0.727 nan 8.210 nan 0.000 0.562 412 E N 3.294 123.455 120.200 -0.065 0.000 2.118 412 E HA 0.006 4.379 4.350 0.038 0.000 0.203 412 E C -0.057 176.524 176.600 -0.031 0.000 0.958 412 E CA 0.266 56.636 56.400 -0.050 0.000 0.957 412 E CB 0.221 29.898 29.700 -0.039 0.000 1.205 412 E HN 0.520 nan 8.360 nan 0.000 0.494 413 D N 1.734 122.123 120.400 -0.019 0.000 3.134 413 D HA 0.119 4.782 4.640 0.038 0.000 0.248 413 D C -0.540 175.755 176.300 -0.008 0.000 1.273 413 D CA -0.026 53.966 54.000 -0.013 0.000 0.904 413 D CB -0.185 40.610 40.800 -0.009 0.000 1.089 413 D HN 0.133 nan 8.370 nan 0.000 0.478 414 N N 1.302 119.997 118.700 -0.009 0.000 2.681 414 N HA -0.246 4.517 4.740 0.038 0.000 0.250 414 N C 0.166 175.682 175.510 0.010 0.000 1.133 414 N CA 1.413 54.463 53.050 -0.001 0.000 0.732 414 N CB -0.657 37.829 38.487 -0.002 0.000 1.107 414 N HN 0.683 nan 8.380 nan 0.000 0.559 418 A N 3.288 126.225 122.820 0.195 0.000 2.351 418 A HA 0.731 5.073 4.320 0.038 0.000 0.257 418 A C 0.746 178.425 177.584 0.157 0.000 1.087 418 A CA -0.693 51.461 52.037 0.195 0.000 0.798 418 A CB 0.343 19.536 19.000 0.322 0.000 1.033 418 A HN 0.914 nan 8.150 nan 0.000 0.488 419 R N 1.732 122.311 120.500 0.132 0.000 2.582 419 R HA 0.235 4.597 4.340 0.038 0.000 0.271 419 R C -0.807 175.559 176.300 0.109 0.000 1.078 419 R CA -0.385 55.774 56.100 0.097 0.000 1.127 419 R CB 0.365 30.705 30.300 0.068 0.000 1.038 419 R HN 0.722 nan 8.270 nan 0.000 0.500 420 Q N 0.696 120.545 119.800 0.081 0.000 2.244 420 Q HA 0.193 4.555 4.340 0.038 0.000 0.278 420 Q C 0.440 176.482 176.000 0.069 0.000 1.093 420 Q CA 0.909 56.757 55.803 0.075 0.000 0.916 420 Q CB 0.887 29.657 28.738 0.054 0.000 1.159 420 Q HN 1.062 nan 8.270 nan 0.000 0.384 421 G N 1.176 110.025 108.800 0.081 0.000 2.198 421 G HA2 -0.111 3.872 3.960 0.038 0.000 0.156 421 G HA3 -0.111 3.872 3.960 0.038 0.000 0.156 421 G C 0.136 175.078 174.900 0.071 0.000 1.012 421 G CA -0.365 44.773 45.100 0.064 0.000 0.692 421 G HN 0.829 nan 8.290 nan 0.000 0.492 422 A N 0.338 123.236 122.820 0.129 0.000 2.407 422 A HA 0.647 4.989 4.320 0.038 0.000 0.248 422 A C 0.423 178.052 177.584 0.075 0.000 1.082 422 A CA 0.328 52.445 52.037 0.134 0.000 0.785 422 A CB 0.363 19.636 19.000 0.454 0.000 1.020 422 A HN 0.331 nan 8.150 nan 0.000 0.489 423 K N 1.637 121.914 120.400 -0.206 0.000 2.389 423 K HA 0.486 4.828 4.320 0.038 0.000 0.261 423 K C -1.824 174.526 176.600 -0.416 0.000 1.014 423 K CA 0.252 56.437 56.287 -0.170 0.000 0.920 423 K CB 1.037 33.471 32.500 -0.110 0.000 1.149 423 K HN 0.544 nan 8.250 nan 0.000 0.444 424 F N 2.450 122.472 119.950 0.120 0.000 2.529 424 F HA 0.306 4.870 4.527 0.060 0.000 0.320 424 F C -1.974 173.924 175.800 0.164 0.000 1.118 424 F CA -2.713 55.382 58.000 0.158 0.000 0.915 424 F CB 1.477 40.642 39.000 0.274 0.000 1.161 424 F HN 0.305 nan 8.300 nan 0.000 0.445 425 P HA 0.073 nan 4.420 nan 0.000 0.253 425 P C 1.136 178.673 177.300 0.395 0.000 1.170 425 P CA 0.495 63.803 63.100 0.345 0.000 0.806 425 P CB 0.164 32.076 31.700 0.353 0.000 0.775 426 I N 2.498 123.229 120.570 0.269 0.000 2.194 426 I HA -0.304 3.888 4.170 0.038 0.000 0.246 426 I C 1.858 178.069 176.117 0.156 0.000 1.093 426 I CA 1.651 63.046 61.300 0.157 0.000 1.355 426 I CB -0.524 37.512 38.000 0.059 0.000 1.046 426 I HN 0.389 nan 8.210 nan 0.000 0.413 427 K N -0.404 120.127 120.400 0.218 0.000 2.365 427 K HA -0.112 4.231 4.320 0.038 0.000 0.199 427 K C 1.627 178.280 176.600 0.088 0.000 1.045 427 K CA 0.926 57.256 56.287 0.071 0.000 0.962 427 K CB 0.052 32.490 32.500 -0.104 0.000 0.759 427 K HN 0.481 nan 8.250 nan 0.000 0.469 428 W N 0.996 122.465 121.300 0.281 0.000 3.103 428 W HA 0.122 4.799 4.660 0.029 0.000 0.325 428 W C 0.013 176.744 176.519 0.354 0.000 1.170 428 W CA -0.086 57.465 57.345 0.344 0.000 1.712 428 W CB 0.614 30.242 29.460 0.279 0.000 1.068 428 W HN -0.206 nan 8.180 nan 0.000 0.592 429 T N 1.507 116.288 114.554 0.379 0.000 2.845 429 T HA 0.502 4.875 4.350 0.038 0.000 0.288 429 T C 0.334 174.831 174.700 -0.339 0.000 0.980 429 T CA -0.307 61.868 62.100 0.126 0.000 1.071 429 T CB 2.029 70.973 68.868 0.127 0.000 0.941 429 T HN -0.035 nan 8.240 nan 0.000 0.487 430 A N 5.016 127.481 122.820 -0.592 0.000 2.462 430 A HA 0.390 4.733 4.320 0.038 0.000 0.243 430 A C -1.156 175.921 177.584 -0.845 0.000 1.076 430 A CA -1.181 50.130 52.037 -1.210 0.000 0.773 430 A CB -0.161 18.438 19.000 -0.668 0.000 1.010 430 A HN 0.526 nan 8.150 nan 0.000 0.493 431 P HA -0.259 nan 4.420 nan 0.000 0.215 431 P C 1.421 178.456 177.300 -0.442 0.000 1.163 431 P CA 1.879 64.654 63.100 -0.542 0.000 0.894 431 P CB 0.039 31.479 31.700 -0.434 0.000 0.791 432 E N -0.009 119.980 120.200 -0.352 0.000 2.265 432 E HA -0.145 4.227 4.350 0.038 0.000 0.196 432 E C 1.719 178.130 176.600 -0.314 0.000 0.996 432 E CA 1.638 57.927 56.400 -0.185 0.000 0.832 432 E CB -0.901 28.773 29.700 -0.043 0.000 0.756 432 E HN 0.182 nan 8.360 nan 0.000 0.491 433 A N 1.569 124.072 122.820 -0.528 0.000 1.903 433 A HA 0.301 4.643 4.320 0.038 0.000 0.213 433 A C 2.444 179.611 177.584 -0.694 0.000 1.185 433 A CA 1.415 52.918 52.037 -0.890 0.000 0.628 433 A CB -0.471 17.730 19.000 -1.332 0.000 0.830 433 A HN 0.380 nan 8.150 nan 0.000 0.446 434 A N -0.580 121.951 122.820 -0.481 0.000 2.016 434 A HA 0.192 4.534 4.320 0.038 0.000 0.217 434 A C 2.103 179.511 177.584 -0.294 0.000 1.162 434 A CA 1.070 52.937 52.037 -0.282 0.000 0.662 434 A CB -0.373 18.502 19.000 -0.208 0.000 0.812 434 A HN 0.435 nan 8.150 nan 0.000 0.450 435 L N -2.433 118.512 121.223 -0.464 0.000 2.071 435 L HA -0.033 4.329 4.340 0.038 0.000 0.201 435 L C 1.547 178.037 176.870 -0.633 0.000 1.076 435 L CA 1.046 55.477 54.840 -0.681 0.000 0.755 435 L CB -0.314 41.042 42.059 -1.171 0.000 0.915 435 L HN 0.521 nan 8.230 nan 0.000 0.445 436 Y N -0.626 119.592 120.300 -0.137 0.000 2.584 436 Y HA 0.403 4.955 4.550 0.002 0.000 0.254 436 Y C 1.456 177.292 175.900 -0.107 0.000 1.177 436 Y CA -0.206 57.833 58.100 -0.101 0.000 1.216 436 Y CB -0.158 38.245 38.460 -0.095 0.000 1.172 436 Y HN 0.222 nan 8.280 nan 0.000 0.529 437 G N 1.568 110.314 108.800 -0.091 0.000 2.258 437 G HA2 -0.364 3.619 3.960 0.038 0.000 0.274 437 G HA3 -0.364 3.619 3.960 0.038 0.000 0.274 437 G C 0.243 175.085 174.900 -0.096 0.000 1.021 437 G CA -0.140 44.913 45.100 -0.079 0.000 0.798 437 G HN 0.441 nan 8.290 nan 0.000 0.507 438 R N -0.350 120.025 120.500 -0.209 0.000 2.408 438 R HA 0.410 4.773 4.340 0.038 0.000 0.308 438 R C -0.472 175.659 176.300 -0.280 0.000 1.210 438 R CA -0.336 55.682 56.100 -0.136 0.000 1.115 438 R CB 0.123 30.387 30.300 -0.061 0.000 1.127 438 R HN 0.215 nan 8.270 nan 0.000 0.523 439 F N 1.478 121.382 119.950 -0.077 0.000 2.411 439 F HA 0.236 4.811 4.527 0.080 0.000 0.355 439 F C 1.178 176.970 175.800 -0.014 0.000 1.117 439 F CA -0.113 57.843 58.000 -0.073 0.000 1.139 439 F CB 1.513 40.442 39.000 -0.119 0.000 1.120 439 F HN 0.347 nan 8.300 nan 0.000 0.493 440 T N 0.048 114.698 114.554 0.159 0.000 2.838 440 T HA 0.334 4.707 4.350 0.038 0.000 0.292 440 T C 0.632 175.434 174.700 0.171 0.000 1.113 440 T CA -0.710 61.469 62.100 0.132 0.000 1.008 440 T CB 1.156 70.067 68.868 0.072 0.000 1.259 440 T HN 0.343 nan 8.240 nan 0.000 0.520 441 I N 1.054 121.721 120.570 0.161 0.000 2.315 441 I HA -0.100 4.092 4.170 0.038 0.000 0.251 441 I C 2.052 178.275 176.117 0.177 0.000 1.125 441 I CA 1.649 63.079 61.300 0.218 0.000 1.392 441 I CB -0.462 37.658 38.000 0.200 0.000 1.065 441 I HN 0.563 nan 8.210 nan 0.000 0.424 442 K N 0.282 120.742 120.400 0.100 0.000 2.211 442 K HA -0.032 4.310 4.320 0.038 0.000 0.203 442 K C 2.224 178.905 176.600 0.136 0.000 1.050 442 K CA 1.416 57.741 56.287 0.064 0.000 0.945 442 K CB -0.722 31.802 32.500 0.041 0.000 0.732 442 K HN 0.578 nan 8.250 nan 0.000 0.451 443 S N 0.837 116.627 115.700 0.150 0.000 2.436 443 S HA -0.065 4.428 4.470 0.038 0.000 0.228 443 S C 1.437 176.231 174.600 0.323 0.000 1.014 443 S CA 0.691 58.995 58.200 0.174 0.000 0.950 443 S CB -0.058 63.151 63.200 0.014 0.000 0.784 443 S HN 0.103 nan 8.310 nan 0.000 0.504 444 D N 1.786 122.397 120.400 0.352 0.000 2.144 444 D HA -0.012 4.651 4.640 0.038 0.000 0.199 444 D C 2.012 178.621 176.300 0.514 0.000 0.984 444 D CA 0.687 54.970 54.000 0.472 0.000 0.834 444 D CB -0.403 40.720 40.800 0.539 0.000 0.955 444 D HN 0.294 nan 8.370 nan 0.000 0.465 445 V N 0.737 120.784 119.914 0.222 0.000 2.343 445 V HA -0.190 3.952 4.120 0.038 0.000 0.247 445 V C 2.165 178.402 176.094 0.239 0.000 1.051 445 V CA 1.170 63.421 62.300 -0.083 0.000 1.036 445 V CB -0.430 31.175 31.823 -0.363 0.000 0.654 445 V HN 0.398 nan 8.190 nan 0.000 0.451 446 W N 1.215 122.613 121.300 0.163 0.000 2.335 446 W HA -0.227 4.436 4.660 0.006 0.000 0.311 446 W C 2.518 179.276 176.519 0.399 0.000 1.213 446 W CA 2.253 59.774 57.345 0.293 0.000 1.274 446 W CB -0.628 28.982 29.460 0.250 0.000 1.148 446 W HN 0.335 nan 8.180 nan 0.000 0.498 447 S N 0.679 116.825 115.700 0.744 0.000 2.370 447 S HA -0.243 4.249 4.470 0.038 0.000 0.226 447 S C 1.582 176.511 174.600 0.548 0.000 1.033 447 S CA 1.615 60.224 58.200 0.681 0.000 1.011 447 S CB -1.136 62.423 63.200 0.599 0.000 0.852 447 S HN 0.321 nan 8.310 nan 0.000 0.457 448 F N 2.622 122.788 119.950 0.360 0.000 2.126 448 F HA -0.095 4.449 4.527 0.027 0.000 0.299 448 F C 2.285 178.167 175.800 0.136 0.000 1.096 448 F CA 1.297 59.460 58.000 0.270 0.000 1.255 448 F CB -0.926 38.290 39.000 0.360 0.000 0.997 448 F HN 0.231 nan 8.300 nan 0.000 0.479 449 G N 0.907 109.785 108.800 0.130 0.000 2.440 449 G HA2 -0.245 3.737 3.960 0.038 0.000 0.218 449 G HA3 -0.245 3.737 3.960 0.038 0.000 0.218 449 G C 1.635 176.580 174.900 0.075 0.000 1.154 449 G CA 1.110 46.076 45.100 -0.223 0.000 0.767 449 G HN 0.359 nan 8.290 nan 0.000 0.552 450 I N 0.621 121.405 120.570 0.357 0.000 2.226 450 I HA -0.054 4.138 4.170 0.038 0.000 0.245 450 I C 2.690 178.889 176.117 0.136 0.000 1.100 450 I CA 0.662 62.097 61.300 0.225 0.000 1.374 450 I CB -1.134 36.899 38.000 0.055 0.000 1.057 450 I HN 0.165 nan 8.210 nan 0.000 0.413 451 L N 0.382 121.704 121.223 0.165 0.000 2.079 451 L HA -0.209 4.153 4.340 0.038 0.000 0.210 451 L C 2.597 179.405 176.870 -0.104 0.000 1.081 451 L CA 1.165 56.054 54.840 0.082 0.000 0.752 451 L CB -0.117 41.940 42.059 -0.004 0.000 0.896 451 L HN 0.163 nan 8.230 nan 0.000 0.433 452 L N -0.692 120.373 121.223 -0.262 0.000 2.079 452 L HA -0.243 4.119 4.340 0.038 0.000 0.210 452 L C 2.720 179.528 176.870 -0.103 0.000 1.081 452 L CA 1.944 56.629 54.840 -0.258 0.000 0.752 452 L CB -0.956 40.903 42.059 -0.333 0.000 0.896 452 L HN 0.505 nan 8.230 nan 0.000 0.433 453 T N -3.413 111.124 114.554 -0.028 0.000 2.821 453 T HA -0.182 4.190 4.350 0.038 0.000 0.267 453 T C 1.577 176.282 174.700 0.008 0.000 1.046 453 T CA 1.170 63.274 62.100 0.006 0.000 1.139 453 T CB -0.262 68.618 68.868 0.018 0.000 0.871 453 T HN 0.377 nan 8.240 nan 0.000 0.454 454 E N 1.002 121.226 120.200 0.040 0.000 2.085 454 E HA -0.048 4.324 4.350 0.038 0.000 0.194 454 E C 2.246 178.875 176.600 0.049 0.000 0.994 454 E CA 1.267 57.717 56.400 0.083 0.000 0.801 454 E CB -0.365 29.441 29.700 0.176 0.000 0.743 454 E HN 0.483 nan 8.360 nan 0.000 0.453 455 L N 0.624 121.856 121.223 0.014 0.000 2.017 455 L HA -0.157 4.205 4.340 0.038 0.000 0.208 455 L C 2.788 179.661 176.870 0.005 0.000 1.073 455 L CA 1.668 56.511 54.840 0.007 0.000 0.745 455 L CB -0.592 41.447 42.059 -0.032 0.000 0.894 455 L HN 0.291 nan 8.230 nan 0.000 0.432 456 T N -5.175 109.373 114.554 -0.010 0.000 3.085 456 T HA -0.074 4.298 4.350 0.038 0.000 0.263 456 T C 1.420 176.124 174.700 0.006 0.000 1.127 456 T CA 1.032 63.129 62.100 -0.004 0.000 1.103 456 T CB -0.449 68.410 68.868 -0.014 0.000 0.921 456 T HN 0.428 nan 8.240 nan 0.000 0.510 457 T N -1.075 113.485 114.554 0.009 0.000 3.092 457 T HA 0.304 4.676 4.350 0.038 0.000 0.258 457 T C 0.415 175.125 174.700 0.016 0.000 1.031 457 T CA -0.650 61.455 62.100 0.009 0.000 0.925 457 T CB -0.522 68.350 68.868 0.006 0.000 1.036 457 T HN 0.429 nan 8.240 nan 0.000 0.544 458 K N 1.108 121.520 120.400 0.020 0.000 3.257 458 K HA -0.176 4.167 4.320 0.038 0.000 0.270 458 K C 0.970 177.589 176.600 0.031 0.000 0.984 458 K CA 0.418 56.717 56.287 0.020 0.000 0.739 458 K CB -2.126 30.374 32.500 0.001 0.000 1.351 458 K HN 0.973 nan 8.250 nan 0.000 0.463 459 G N -0.445 108.388 108.800 0.054 0.000 2.179 459 G HA2 -0.241 3.742 3.960 0.038 0.000 0.220 459 G HA3 -0.241 3.742 3.960 0.038 0.000 0.220 459 G C -0.039 174.913 174.900 0.087 0.000 0.990 459 G CA -0.154 44.992 45.100 0.076 0.000 0.646 459 G HN 0.191 nan 8.290 nan 0.000 0.517 460 R N 0.271 120.811 120.500 0.067 0.000 2.582 460 R HA 0.522 4.884 4.340 0.038 0.000 0.271 460 R C 0.795 177.144 176.300 0.083 0.000 1.078 460 R CA -0.629 55.508 56.100 0.062 0.000 1.127 460 R CB 0.572 30.891 30.300 0.031 0.000 1.038 460 R HN 0.173 nan 8.270 nan 0.000 0.500 461 V N 4.712 124.678 119.914 0.087 0.000 2.655 461 V HA 0.069 4.212 4.120 0.038 0.000 0.300 461 V C -1.721 174.357 176.094 -0.027 0.000 1.044 461 V CA -0.996 61.359 62.300 0.091 0.000 1.095 461 V CB 0.554 32.447 31.823 0.115 0.000 0.952 461 V HN 0.612 nan 8.190 nan 0.000 0.485 462 P HA 0.197 nan 4.420 nan 0.000 0.272 462 P C -0.766 176.460 177.300 -0.124 0.000 1.230 462 P CA -0.148 62.765 63.100 -0.312 0.000 0.788 462 P CB 0.026 31.373 31.700 -0.589 0.000 0.949 463 Y N -1.510 118.720 120.300 -0.116 0.000 3.027 463 Y HA -0.164 4.403 4.550 0.028 0.000 0.195 463 Y C -1.589 174.280 175.900 -0.050 0.000 1.381 463 Y CA -0.403 57.662 58.100 -0.059 0.000 1.015 463 Y CB -2.505 35.906 38.460 -0.083 0.000 1.329 463 Y HN 0.367 nan 8.280 nan 0.000 0.462 464 P HA 0.166 nan 4.420 nan 0.000 0.263 464 P C 1.249 178.570 177.300 0.035 0.000 1.195 464 P CA 1.802 64.924 63.100 0.036 0.000 0.762 464 P CB 1.334 33.044 31.700 0.016 0.000 0.799 465 G N 2.884 111.700 108.800 0.027 0.000 2.317 465 G HA2 -0.261 3.721 3.960 0.038 0.000 0.227 465 G HA3 -0.261 3.721 3.960 0.038 0.000 0.227 465 G C 0.227 175.126 174.900 -0.002 0.000 1.042 465 G CA -0.117 44.989 45.100 0.010 0.000 0.623 465 G HN 0.487 nan 8.290 nan 0.000 0.509 466 M N 1.471 121.072 119.600 0.002 0.000 2.217 466 M HA 0.512 5.015 4.480 0.038 0.000 0.354 466 M C 0.770 177.054 176.300 -0.026 0.000 1.225 466 M CA -0.149 55.130 55.300 -0.035 0.000 1.137 466 M CB 1.711 34.275 32.600 -0.061 0.000 1.576 466 M HN 0.137 nan 8.290 nan 0.000 0.461 467 V N 4.645 124.534 119.914 -0.042 0.000 2.904 467 V HA 0.108 4.251 4.120 0.038 0.000 0.305 467 V C 1.011 177.076 176.094 -0.049 0.000 1.067 467 V CA -0.039 62.244 62.300 -0.028 0.000 1.044 467 V CB 1.192 33.000 31.823 -0.024 0.000 1.050 467 V HN 0.982 nan 8.190 nan 0.000 0.475 468 N N 3.183 121.869 118.700 -0.024 0.000 2.036 468 N HA -0.280 4.482 4.740 0.038 0.000 0.199 468 N C 1.646 177.115 175.510 -0.068 0.000 1.036 468 N CA 2.194 55.224 53.050 -0.034 0.000 0.870 468 N CB -0.287 38.205 38.487 0.009 0.000 1.055 468 N HN 0.796 nan 8.380 nan 0.000 0.436 469 R N 1.039 121.507 120.500 -0.053 0.000 2.293 469 R HA -0.034 4.329 4.340 0.038 0.000 0.219 469 R C 1.105 177.354 176.300 -0.085 0.000 1.091 469 R CA 1.196 57.259 56.100 -0.061 0.000 1.004 469 R CB -0.126 30.148 30.300 -0.043 0.000 0.865 469 R HN 0.417 nan 8.270 nan 0.000 0.469 470 E N 0.768 120.905 120.200 -0.105 0.000 2.250 470 E HA -0.022 4.351 4.350 0.038 0.000 0.192 470 E C 1.876 178.366 176.600 -0.184 0.000 0.986 470 E CA 0.506 56.828 56.400 -0.130 0.000 0.849 470 E CB 0.307 29.930 29.700 -0.128 0.000 0.797 470 E HN 0.111 nan 8.360 nan 0.000 0.482 471 V N 1.713 121.485 119.914 -0.237 0.000 2.233 471 V HA -0.294 3.849 4.120 0.038 0.000 0.247 471 V C 2.354 178.285 176.094 -0.272 0.000 1.050 471 V CA 1.677 63.753 62.300 -0.374 0.000 1.010 471 V CB -0.466 31.054 31.823 -0.506 0.000 0.637 471 V HN 0.314 nan 8.190 nan 0.000 0.444 472 L N 0.067 121.169 121.223 -0.202 0.000 2.043 472 L HA -0.257 4.105 4.340 0.038 0.000 0.212 472 L C 2.391 179.185 176.870 -0.127 0.000 1.075 472 L CA 2.296 57.037 54.840 -0.165 0.000 0.752 472 L CB -0.415 41.555 42.059 -0.148 0.000 0.891 472 L HN 0.459 nan 8.230 nan 0.000 0.432 473 D N -1.117 119.215 120.400 -0.114 0.000 2.097 473 D HA -0.213 4.449 4.640 0.038 0.000 0.197 473 D C 2.159 178.420 176.300 -0.064 0.000 0.984 473 D CA 1.214 55.164 54.000 -0.083 0.000 0.826 473 D CB 0.041 40.793 40.800 -0.079 0.000 0.973 473 D HN 0.273 nan 8.370 nan 0.000 0.460 474 Q N 0.082 119.829 119.800 -0.090 0.000 2.050 474 Q HA -0.103 4.259 4.340 0.038 0.000 0.202 474 Q C 2.527 178.566 176.000 0.064 0.000 0.980 474 Q CA 1.577 57.349 55.803 -0.050 0.000 0.840 474 Q CB -0.590 28.044 28.738 -0.175 0.000 0.898 474 Q HN 0.481 nan 8.270 nan 0.000 0.424 475 V N -1.428 118.510 119.914 0.040 0.000 2.515 475 V HA -0.187 3.956 4.120 0.038 0.000 0.250 475 V C 1.868 178.017 176.094 0.092 0.000 1.058 475 V CA 1.683 64.055 62.300 0.119 0.000 1.064 475 V CB -0.737 31.157 31.823 0.119 0.000 0.675 475 V HN 0.204 nan 8.190 nan 0.000 0.461 476 E N 0.555 120.768 120.200 0.022 0.000 2.110 476 E HA -0.206 4.166 4.350 0.038 0.000 0.193 476 E C 2.270 178.895 176.600 0.041 0.000 0.988 476 E CA 1.440 57.849 56.400 0.015 0.000 0.804 476 E CB -0.165 29.522 29.700 -0.022 0.000 0.745 476 E HN 0.478 nan 8.360 nan 0.000 0.458 477 R N -0.867 119.661 120.500 0.046 0.000 2.323 477 R HA 0.021 4.384 4.340 0.038 0.000 0.198 477 R C 0.987 177.337 176.300 0.083 0.000 0.988 477 R CA 0.759 56.892 56.100 0.055 0.000 1.041 477 R CB 0.344 30.670 30.300 0.044 0.000 0.926 477 R HN 0.309 nan 8.270 nan 0.000 0.476 478 G N -1.239 107.625 108.800 0.107 0.000 2.163 478 G HA2 -0.321 3.661 3.960 0.038 0.000 0.213 478 G HA3 -0.321 3.661 3.960 0.038 0.000 0.213 478 G C -0.278 174.694 174.900 0.120 0.000 0.991 478 G CA -0.181 44.984 45.100 0.108 0.000 0.653 478 G HN 0.373 nan 8.290 nan 0.000 0.518 479 Y N 2.533 122.859 120.300 0.044 0.000 2.511 479 Y HA 0.590 5.161 4.550 0.035 0.000 0.332 479 Y C 0.548 176.477 175.900 0.048 0.000 1.177 479 Y CA -0.101 58.025 58.100 0.044 0.000 1.422 479 Y CB 0.519 38.999 38.460 0.033 0.000 1.271 479 Y HN 0.199 nan 8.280 nan 0.000 0.550 480 R N 6.443 126.455 120.500 -0.815 0.000 2.673 480 R HA 0.299 4.661 4.340 0.038 0.000 0.281 480 R C -0.858 174.940 176.300 -0.837 0.000 0.991 480 R CA -1.105 54.620 56.100 -0.624 0.000 0.896 480 R CB 1.853 32.031 30.300 -0.203 0.000 1.201 480 R HN 0.873 nan 8.270 nan 0.000 0.457 481 M N 4.319 123.522 119.600 -0.662 0.000 2.245 481 M HA 0.052 4.555 4.480 0.038 0.000 0.335 481 M C -1.601 174.680 176.300 -0.031 0.000 1.155 481 M CA -0.422 54.660 55.300 -0.364 0.000 1.055 481 M CB 0.271 32.617 32.600 -0.424 0.000 1.670 481 M HN 0.204 nan 8.290 nan 0.000 0.447 482 P HA 0.065 nan 4.420 nan 0.000 0.277 482 P C -0.793 176.269 177.300 -0.398 0.000 1.271 482 P CA -0.667 62.342 63.100 -0.152 0.000 0.795 482 P CB 0.530 32.164 31.700 -0.110 0.000 1.101 483 C N 1.898 120.696 119.300 -0.837 0.000 2.648 483 C HA 0.264 4.747 4.460 0.038 0.000 0.415 483 C C -1.951 172.890 174.990 -0.248 0.000 1.366 483 C CA -1.115 57.467 59.018 -0.728 0.000 1.756 483 C CB -1.431 25.956 27.740 -0.589 0.000 2.549 483 C HN 0.404 nan 8.230 nan 0.000 0.597 484 P HA 0.218 nan 4.420 nan 0.000 0.269 484 P C -2.479 174.798 177.300 -0.039 0.000 1.215 484 P CA -0.780 62.288 63.100 -0.054 0.000 0.780 484 P CB -0.057 31.631 31.700 -0.018 0.000 0.898 485 P HA -0.037 nan 4.420 nan 0.000 0.267 485 P C 0.076 177.385 177.300 0.015 0.000 1.205 485 P CA 0.530 63.625 63.100 -0.008 0.000 0.765 485 P CB 0.345 32.041 31.700 -0.007 0.000 0.828 486 E N -1.759 118.458 120.200 0.029 0.000 3.673 486 E HA -0.217 4.156 4.350 0.038 0.000 0.309 486 E C -0.032 176.630 176.600 0.102 0.000 0.819 486 E CA 0.459 56.898 56.400 0.065 0.000 1.111 486 E CB -1.595 28.142 29.700 0.063 0.000 1.561 486 E HN 0.559 nan 8.360 nan 0.000 0.450 487 C N 1.521 120.863 119.300 0.069 0.000 2.369 487 C HA 0.435 4.917 4.460 0.038 0.000 0.358 487 C C -2.187 172.864 174.990 0.102 0.000 1.274 487 C CA -1.814 57.251 59.018 0.079 0.000 1.935 487 C CB -0.022 27.739 27.740 0.036 0.000 2.431 487 C HN 0.013 nan 8.230 nan 0.000 0.545 488 P HA 0.123 nan 4.420 nan 0.000 0.268 488 P C 0.434 177.822 177.300 0.146 0.000 1.204 488 P CA 0.450 63.654 63.100 0.174 0.000 0.768 488 P CB 0.552 32.402 31.700 0.249 0.000 0.842 489 E N 2.485 122.758 120.200 0.123 0.000 2.209 489 E HA -0.201 4.172 4.350 0.038 0.000 0.196 489 E C 1.570 178.257 176.600 0.144 0.000 0.993 489 E CA 1.974 58.452 56.400 0.130 0.000 0.819 489 E CB -0.518 29.241 29.700 0.097 0.000 0.745 489 E HN 0.450 nan 8.360 nan 0.000 0.477 490 S N -0.263 115.532 115.700 0.158 0.000 2.399 490 S HA -0.137 4.355 4.470 0.038 0.000 0.231 490 S C 2.073 176.808 174.600 0.225 0.000 1.022 490 S CA 0.948 59.266 58.200 0.196 0.000 0.983 490 S CB -0.433 62.905 63.200 0.230 0.000 0.803 490 S HN 0.351 nan 8.310 nan 0.000 0.480 491 L N 0.724 122.073 121.223 0.211 0.000 2.109 491 L HA -0.062 4.300 4.340 0.038 0.000 0.207 491 L C 2.938 179.800 176.870 -0.013 0.000 1.086 491 L CA 1.685 56.573 54.840 0.080 0.000 0.760 491 L CB -0.541 41.500 42.059 -0.029 0.000 0.910 491 L HN 0.562 nan 8.230 nan 0.000 0.437 492 H N -0.577 118.453 119.070 -0.066 0.000 2.423 492 H HA -0.223 4.358 4.556 0.043 0.000 0.297 492 H C 1.673 176.897 175.328 -0.174 0.000 1.075 492 H CA 1.859 57.834 56.048 -0.122 0.000 1.342 492 H CB 0.307 30.037 29.762 -0.054 0.000 1.395 492 H HN 0.429 nan 8.280 nan 0.000 0.530 493 D N 0.302 120.595 120.400 -0.179 0.000 2.117 493 D HA -0.160 4.502 4.640 0.038 0.000 0.197 493 D C 2.399 178.493 176.300 -0.343 0.000 0.987 493 D CA 0.799 54.652 54.000 -0.246 0.000 0.829 493 D CB -0.210 40.530 40.800 -0.100 0.000 0.961 493 D HN 0.312 nan 8.370 nan 0.000 0.460 494 L N -0.008 121.023 121.223 -0.320 0.000 2.046 494 L HA -0.097 4.266 4.340 0.038 0.000 0.208 494 L C 2.291 178.850 176.870 -0.519 0.000 1.077 494 L CA 1.621 56.223 54.840 -0.396 0.000 0.747 494 L CB -0.510 41.344 42.059 -0.343 0.000 0.896 494 L HN 0.174 nan 8.230 nan 0.000 0.432 495 M N -2.008 117.192 119.600 -0.667 0.000 2.080 495 M HA -0.306 4.197 4.480 0.038 0.000 0.260 495 M C 2.388 177.760 176.300 -1.546 0.000 1.068 495 M CA 2.040 56.600 55.300 -1.233 0.000 1.109 495 M CB -0.851 30.952 32.600 -1.328 0.000 1.342 495 M HN 0.355 nan 8.290 nan 0.000 0.405 496 C N 0.162 118.873 119.300 -0.982 0.000 2.432 496 C HA -0.127 4.356 4.460 0.038 0.000 0.280 496 C C 2.659 177.413 174.990 -0.394 0.000 1.353 496 C CA 0.789 59.481 59.018 -0.543 0.000 1.766 496 C CB -1.122 26.387 27.740 -0.385 0.000 1.924 496 C HN 0.565 nan 8.230 nan 0.000 0.509 497 Q N -0.822 118.725 119.800 -0.422 0.000 2.119 497 Q HA -0.157 4.205 4.340 0.038 0.000 0.201 497 Q C 2.261 178.081 176.000 -0.300 0.000 0.972 497 Q CA 1.611 57.231 55.803 -0.304 0.000 0.847 497 Q CB -0.240 28.322 28.738 -0.294 0.000 0.903 497 Q HN 0.696 nan 8.270 nan 0.000 0.433 498 C N -0.495 118.533 119.300 -0.454 0.000 2.432 498 C HA -0.096 4.386 4.460 0.038 0.000 0.282 498 C C 1.167 175.979 174.990 -0.297 0.000 1.388 498 C CA 0.039 58.828 59.018 -0.382 0.000 1.777 498 C CB -0.789 26.663 27.740 -0.480 0.000 1.882 498 C HN 0.615 nan 8.230 nan 0.000 0.520 499 W N 1.104 122.129 121.300 -0.459 0.000 3.194 499 W HA 0.342 5.001 4.660 -0.001 0.000 0.408 499 W C 0.795 177.169 176.519 -0.241 0.000 1.072 499 W CA -1.014 55.843 57.345 -0.813 0.000 1.953 499 W CB -1.013 27.867 29.460 -0.967 0.000 1.091 499 W HN 0.291 nan 8.180 nan 0.000 0.699 500 R N 1.342 121.906 120.500 0.107 0.000 2.623 500 R HA -0.005 4.358 4.340 0.038 0.000 0.271 500 R C 1.781 178.246 176.300 0.276 0.000 1.043 500 R CA 0.210 56.393 56.100 0.138 0.000 1.083 500 R CB 0.988 31.312 30.300 0.040 0.000 0.974 500 R HN -0.033 nan 8.270 nan 0.000 0.436 501 K N 1.368 121.900 120.400 0.220 0.000 2.032 501 K HA -0.174 4.169 4.320 0.038 0.000 0.209 501 K C 0.278 176.960 176.600 0.137 0.000 1.048 501 K CA 1.369 57.778 56.287 0.204 0.000 0.927 501 K CB 0.026 32.604 32.500 0.129 0.000 0.712 501 K HN 0.491 nan 8.250 nan 0.000 0.441 502 D N 0.347 120.802 120.400 0.091 0.000 2.325 502 D HA 0.065 4.727 4.640 0.038 0.000 0.251 502 D C -1.998 174.337 176.300 0.058 0.000 1.196 502 D CA -2.343 51.689 54.000 0.054 0.000 0.866 502 D CB 1.615 42.430 40.800 0.025 0.000 1.101 502 D HN -0.031 nan 8.370 nan 0.000 0.476 503 P HA -0.108 nan 4.420 nan 0.000 0.218 503 P C 0.719 178.029 177.300 0.017 0.000 1.148 503 P CA 0.865 63.997 63.100 0.054 0.000 0.822 503 P CB 0.379 32.098 31.700 0.033 0.000 0.784 504 E N -0.361 119.839 120.200 0.000 0.000 2.435 504 E HA -0.074 4.299 4.350 0.038 0.000 0.195 504 E C 1.430 178.007 176.600 -0.038 0.000 1.029 504 E CA 0.617 57.006 56.400 -0.020 0.000 0.865 504 E CB -0.347 29.342 29.700 -0.019 0.000 0.833 504 E HN 0.511 nan 8.360 nan 0.000 0.510 505 E N 0.500 120.682 120.200 -0.031 0.000 2.478 505 E HA 0.037 4.410 4.350 0.038 0.000 0.194 505 E C 0.379 176.929 176.600 -0.083 0.000 1.045 505 E CA -0.101 56.266 56.400 -0.055 0.000 0.868 505 E CB 0.250 29.928 29.700 -0.036 0.000 0.885 505 E HN -0.037 nan 8.360 nan 0.000 0.505 506 R N 2.137 122.599 120.500 -0.064 0.000 2.490 506 R HA 0.110 4.472 4.340 0.038 0.000 0.280 506 R C -2.197 174.007 176.300 -0.160 0.000 1.077 506 R CA -1.461 54.580 56.100 -0.097 0.000 1.065 506 R CB 0.295 30.573 30.300 -0.036 0.000 1.003 506 R HN -0.026 nan 8.270 nan 0.000 0.470 507 P HA 0.005 nan 4.420 nan 0.000 0.272 507 P C -0.577 176.595 177.300 -0.213 0.000 1.240 507 P CA -0.294 62.656 63.100 -0.249 0.000 0.791 507 P CB 0.559 32.120 31.700 -0.232 0.000 0.978 508 T N -2.369 112.103 114.554 -0.135 0.000 2.874 508 T HA 0.263 4.635 4.350 0.038 0.000 0.281 508 T C 1.056 175.676 174.700 -0.133 0.000 0.994 508 T CA -0.295 61.733 62.100 -0.120 0.000 1.015 508 T CB 0.027 68.895 68.868 0.000 0.000 1.028 508 T HN 0.083 nan 8.240 nan 0.000 0.523 509 F N 0.392 120.314 119.950 -0.047 0.000 2.234 509 F HA 0.068 4.626 4.527 0.053 0.000 0.299 509 F C 2.562 178.323 175.800 -0.066 0.000 1.087 509 F CA 1.096 59.020 58.000 -0.126 0.000 1.340 509 F CB -0.685 38.229 39.000 -0.144 0.000 1.031 509 F HN 0.732 nan 8.300 nan 0.000 0.500 510 E N -1.100 119.200 120.200 0.167 0.000 2.085 510 E HA -0.290 4.083 4.350 0.038 0.000 0.194 510 E C 1.972 178.642 176.600 0.117 0.000 0.994 510 E CA 1.616 58.091 56.400 0.124 0.000 0.801 510 E CB -0.465 29.303 29.700 0.113 0.000 0.743 510 E HN 0.532 nan 8.360 nan 0.000 0.453 511 Y N 1.223 121.530 120.300 0.012 0.000 2.200 511 Y HA -0.157 4.417 4.550 0.039 0.000 0.290 511 Y C 1.942 177.865 175.900 0.038 0.000 1.137 511 Y CA 1.218 59.325 58.100 0.013 0.000 1.163 511 Y CB -0.107 38.330 38.460 -0.039 0.000 0.988 511 Y HN -0.067 nan 8.280 nan 0.000 0.518 512 L N 0.307 121.553 121.223 0.039 0.000 2.046 512 L HA -0.272 4.090 4.340 0.038 0.000 0.208 512 L C 2.741 179.613 176.870 0.003 0.000 1.077 512 L CA 1.951 56.777 54.840 -0.023 0.000 0.747 512 L CB -0.741 41.236 42.059 -0.136 0.000 0.896 512 L HN 0.341 nan 8.230 nan 0.000 0.432 513 Q N 0.158 119.963 119.800 0.007 0.000 2.061 513 Q HA -0.263 4.100 4.340 0.038 0.000 0.204 513 Q C 2.252 178.259 176.000 0.012 0.000 0.984 513 Q CA 2.085 57.905 55.803 0.029 0.000 0.846 513 Q CB -0.097 28.665 28.738 0.040 0.000 0.902 513 Q HN 0.520 nan 8.270 nan 0.000 0.421 514 A N 0.243 123.045 122.820 -0.030 0.000 1.898 514 A HA -0.167 4.176 4.320 0.038 0.000 0.216 514 A C 1.875 179.407 177.584 -0.086 0.000 1.181 514 A CA 1.201 53.207 52.037 -0.053 0.000 0.620 514 A CB -1.005 17.961 19.000 -0.057 0.000 0.819 514 A HN 0.621 nan 8.150 nan 0.000 0.442 515 F N 0.594 120.340 119.950 -0.341 0.000 2.126 515 F HA -0.162 4.393 4.527 0.046 0.000 0.299 515 F C 1.873 177.615 175.800 -0.096 0.000 1.096 515 F CA 1.846 59.665 58.000 -0.302 0.000 1.255 515 F CB -0.149 38.559 39.000 -0.488 0.000 0.997 515 F HN 0.142 nan 8.300 nan 0.000 0.479 516 L N -0.121 121.135 121.223 0.055 0.000 2.109 516 L HA -0.152 4.211 4.340 0.038 0.000 0.207 516 L C 2.372 179.226 176.870 -0.027 0.000 1.086 516 L CA 1.326 56.167 54.840 0.002 0.000 0.760 516 L CB -0.747 41.373 42.059 0.102 0.000 0.910 516 L HN 0.150 nan 8.230 nan 0.000 0.437 517 E N 0.101 120.296 120.200 -0.009 0.000 2.077 517 E HA -0.220 4.153 4.350 0.038 0.000 0.193 517 E C 0.974 177.570 176.600 -0.008 0.000 0.989 517 E CA 1.259 57.666 56.400 0.011 0.000 0.800 517 E CB 0.024 29.731 29.700 0.011 0.000 0.746 517 E HN 0.422 nan 8.360 nan 0.000 0.452 518 D N -0.858 119.490 120.400 -0.086 0.000 2.328 518 D HA -0.029 4.633 4.640 0.038 0.000 0.221 518 D C 1.029 177.204 176.300 -0.207 0.000 1.072 518 D CA -0.026 53.905 54.000 -0.114 0.000 0.850 518 D CB -0.057 40.665 40.800 -0.130 0.000 0.922 518 D HN 0.161 nan 8.370 nan 0.000 0.516 519 Y N 0.426 120.468 120.300 -0.430 0.000 2.102 519 Y HA -0.292 4.281 4.550 0.038 0.000 0.280 519 Y C 1.253 176.777 175.900 -0.627 0.000 1.178 519 Y CA 1.702 59.383 58.100 -0.698 0.000 1.146 519 Y CB -0.299 37.669 38.460 -0.820 0.000 0.968 519 Y HN -0.066 nan 8.280 nan 0.000 0.504 520 F N -1.119 118.764 119.950 -0.113 0.000 2.797 520 F HA 0.079 4.629 4.527 0.039 0.000 0.302 520 F C 2.187 177.918 175.800 -0.114 0.000 1.130 520 F CA 0.929 58.854 58.000 -0.125 0.000 1.387 520 F CB -0.327 38.669 39.000 -0.006 0.000 1.107 520 F HN 0.145 nan 8.300 nan 0.000 0.577 521 T N -5.080 109.457 114.554 -0.028 0.000 2.999 521 T HA 0.060 4.432 4.350 0.038 0.000 0.247 521 T C 1.817 176.459 174.700 -0.097 0.000 1.012 521 T CA 0.809 62.889 62.100 -0.033 0.000 1.048 521 T CB -0.235 68.626 68.868 -0.010 0.000 1.020 521 T HN -0.013 nan 8.240 nan 0.000 0.478 522 S N 0.609 116.203 115.700 -0.177 0.000 2.497 522 S HA 0.188 4.681 4.470 0.038 0.000 0.218 522 S C 1.714 176.172 174.600 -0.237 0.000 1.023 522 S CA 0.603 58.698 58.200 -0.176 0.000 0.913 522 S CB 0.218 63.320 63.200 -0.164 0.000 0.800 522 S HN 0.608 nan 8.310 nan 0.000 0.505 523 T N 0.865 115.166 114.554 -0.421 0.000 3.098 523 T HA 0.196 4.569 4.350 0.038 0.000 0.246 523 T C 0.188 174.591 174.700 -0.495 0.000 0.983 523 T CA 0.219 62.023 62.100 -0.494 0.000 1.094 523 T CB 0.271 68.669 68.868 -0.783 0.000 1.035 523 T HN 0.050 nan 8.240 nan 0.000 0.456 524 E N 1.797 121.604 120.200 -0.656 0.000 3.786 524 E HA 0.209 4.582 4.350 0.038 0.000 0.215 524 E C -2.098 174.482 176.600 -0.034 0.000 1.188 524 E CA -1.542 54.664 56.400 -0.322 0.000 1.248 524 E CB 1.232 30.704 29.700 -0.380 0.000 1.260 524 E HN 0.317 nan 8.360 nan 0.000 0.426 525 P HA -0.124 nan 4.420 nan 0.000 0.222 525 P C 0.604 177.959 177.300 0.092 0.000 1.147 525 P CA 0.974 64.097 63.100 0.039 0.000 0.790 525 P CB 0.532 32.229 31.700 -0.006 0.000 0.780 526 Q N -1.653 118.205 119.800 0.097 0.000 2.175 526 Q HA 0.113 4.476 4.340 0.038 0.000 0.225 526 Q C -0.271 175.800 176.000 0.117 0.000 0.837 526 Q CA -0.737 55.116 55.803 0.083 0.000 1.032 526 Q CB -0.046 28.713 28.738 0.035 0.000 1.137 526 Q HN 0.230 nan 8.270 nan 0.000 0.483 527 Y N 1.846 122.212 120.300 0.110 0.000 2.810 527 Y HA -0.091 4.482 4.550 0.039 0.000 0.332 527 Y C -0.041 175.900 175.900 0.069 0.000 1.243 527 Y CA 0.670 58.857 58.100 0.145 0.000 1.537 527 Y CB 0.429 39.097 38.460 0.347 0.000 1.265 527 Y HN 0.072 nan 8.280 nan 0.000 0.572 528 Q N 8.144 127.516 119.800 -0.712 0.000 2.309 528 Q HA 0.457 4.819 4.340 0.038 0.000 0.270 528 Q C -2.744 172.799 176.000 -0.762 0.000 1.023 528 Q CA -2.305 53.194 55.803 -0.507 0.000 0.758 528 Q CB 1.600 30.183 28.738 -0.259 0.000 1.247 528 Q HN 0.397 nan 8.270 nan 0.000 0.455 529 P HA 0.206 nan 4.420 nan 0.000 0.269 529 P C -0.338 176.909 177.300 -0.090 0.000 1.209 529 P CA -0.013 63.034 63.100 -0.088 0.000 0.776 529 P CB 1.102 32.858 31.700 0.093 0.000 0.876 530 G N 1.231 110.024 108.800 -0.012 0.000 2.945 530 G HA2 0.108 4.090 3.960 0.038 0.000 0.156 530 G HA3 0.108 4.090 3.960 0.038 0.000 0.156 530 G C 0.553 175.452 174.900 -0.002 0.000 1.375 530 G CA -0.283 44.808 45.100 -0.016 0.000 1.039 530 G HN 0.448 nan 8.290 nan 0.000 0.586 531 E N -0.102 120.096 120.200 -0.005 0.000 2.072 531 E HA -0.039 4.333 4.350 0.038 0.000 0.190 531 E C 1.897 178.485 176.600 -0.020 0.000 0.982 531 E CA 1.020 57.408 56.400 -0.019 0.000 0.803 531 E CB 0.134 29.821 29.700 -0.022 0.000 0.755 531 E HN 0.330 nan 8.360 nan 0.000 0.453 532 N N -0.492 118.210 118.700 0.002 0.000 2.606 532 N HA 0.147 4.909 4.740 0.038 0.000 0.208 532 N C 0.637 176.170 175.510 0.038 0.000 1.046 532 N CA 0.277 53.328 53.050 0.002 0.000 0.891 532 N CB 1.033 39.520 38.487 -0.001 0.000 1.344 532 N HN -0.003 nan 8.380 nan 0.000 0.437 533 L N 0.000 121.271 121.223 0.080 0.000 2.949 533 L HA 0.000 4.362 4.340 0.038 0.000 0.249 533 L CA 0.000 54.924 54.840 0.141 0.000 0.813 533 L CB 0.000 42.142 42.059 0.137 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502