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 1ml6_1_B DATA FIRST_RESID 302 DATA SEQUENCE GKPVLHYFNA RGRMECIRWL LAAAGVEFEE KFIQSPEDLE KLKKDGNLMF DATA SEQUENCE DQVPMVEIDG MKLVQTRAIL NYIATKYDLY GKDMKERALI DMYTEGILDL DATA SEQUENCE TEMIGQLVLX PPDQREAKTA LAKDRTKNRY LPAFEKVLKS HGQDYLVGNR DATA SEQUENCE LTRVDVHLLE LLLYVEELDA SLLTPFPLLK AFKSRISSLP NVKKFLQPGS DATA SEQUENCE QRKPPLDAKQ IEEARKVFKF 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 302 G HA2 0.000 nan 3.960 nan 0.000 0.244 302 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 302 G C 0.000 174.935 174.900 0.058 0.000 0.946 302 G CA 0.000 45.126 45.100 0.043 0.000 0.502 303 K N 1.468 121.897 120.400 0.049 0.000 2.270 303 K HA 0.382 4.709 4.320 0.012 0.000 0.276 303 K C -2.285 174.365 176.600 0.084 0.000 1.023 303 K CA -1.373 54.953 56.287 0.065 0.000 0.955 303 K CB 1.315 33.838 32.500 0.038 0.000 0.975 303 K HN 0.167 nan 8.250 nan 0.000 0.471 304 P HA 0.019 nan 4.420 nan 0.000 0.269 304 P C -0.992 176.360 177.300 0.087 0.000 1.209 304 P CA -0.302 62.863 63.100 0.108 0.000 0.776 304 P CB 0.613 32.388 31.700 0.124 0.000 0.876 305 V N 4.053 123.992 119.914 0.041 0.000 2.409 305 V HA 0.287 4.414 4.120 0.012 0.000 0.291 305 V C 0.034 176.066 176.094 -0.103 0.000 1.020 305 V CA -0.545 61.728 62.300 -0.045 0.000 0.848 305 V CB 1.136 32.916 31.823 -0.071 0.000 0.990 305 V HN 0.329 nan 8.190 nan 0.000 0.430 306 L N 5.032 126.160 121.223 -0.160 0.000 2.264 306 L HA 0.539 4.886 4.340 0.012 0.000 0.289 306 L C -0.196 176.533 176.870 -0.235 0.000 1.044 306 L CA -0.486 54.268 54.840 -0.144 0.000 0.807 306 L CB 0.576 42.545 42.059 -0.150 0.000 1.192 306 L HN 0.600 nan 8.230 nan 0.000 0.425 307 H N 4.251 123.319 119.070 -0.004 0.000 2.641 307 H HA 0.410 4.973 4.556 0.012 0.000 0.295 307 H C -1.232 174.144 175.328 0.080 0.000 1.070 307 H CA -0.144 55.904 56.048 -0.000 0.000 1.257 307 H CB 1.414 31.160 29.762 -0.026 0.000 1.393 307 H HN 0.502 nan 8.280 nan 0.000 0.464 308 Y N 1.983 122.260 120.300 -0.039 0.000 2.750 308 Y HA 0.188 4.747 4.550 0.014 0.000 0.335 308 Y C -1.234 174.624 175.900 -0.070 0.000 1.252 308 Y CA -1.344 56.677 58.100 -0.133 0.000 1.064 308 Y CB 0.844 39.315 38.460 0.018 0.000 1.321 308 Y HN 0.262 nan 8.280 nan 0.000 0.451 309 F N 1.445 121.162 119.950 -0.388 0.000 2.435 309 F HA 0.172 4.706 4.527 0.012 0.000 0.316 309 F C 1.139 177.017 175.800 0.131 0.000 1.220 309 F CA -0.145 57.761 58.000 -0.157 0.000 1.241 309 F CB 0.257 39.014 39.000 -0.404 0.000 1.234 309 F HN 0.379 nan 8.300 nan 0.000 0.569 310 N N 1.363 120.155 118.700 0.153 0.000 3.050 310 N HA 0.440 5.187 4.740 0.012 0.000 0.289 310 N C -1.053 174.446 175.510 -0.018 0.000 1.209 310 N CA 0.196 53.087 53.050 -0.265 0.000 1.154 310 N CB -0.465 37.599 38.487 -0.705 0.000 1.444 310 N HN 0.700 nan 8.380 nan 0.000 0.529 311 A N 1.759 124.692 122.820 0.188 0.000 2.564 311 A HA 0.445 4.772 4.320 0.012 0.000 0.291 311 A C 0.743 178.494 177.584 0.278 0.000 1.102 311 A CA -0.632 51.511 52.037 0.177 0.000 0.660 311 A CB 0.973 20.056 19.000 0.138 0.000 1.283 311 A HN 0.378 nan 8.150 nan 0.000 0.430 312 R N -0.008 120.601 120.500 0.181 0.000 2.092 312 R HA 0.225 4.572 4.340 0.012 0.000 0.226 312 R C 1.684 178.084 176.300 0.166 0.000 1.140 312 R CA 1.850 58.044 56.100 0.157 0.000 0.910 312 R CB -0.713 29.622 30.300 0.059 0.000 0.822 312 R HN 1.765 nan 8.270 nan 0.000 0.433 313 G N 0.451 109.346 108.800 0.158 0.000 2.594 313 G HA2 -0.394 3.573 3.960 0.012 0.000 0.297 313 G HA3 -0.394 3.573 3.960 0.012 0.000 0.297 313 G C 0.351 175.240 174.900 -0.018 0.000 1.273 313 G CA 0.796 46.002 45.100 0.178 0.000 0.974 313 G HN 0.452 nan 8.290 nan 0.000 0.552 314 R N -0.668 119.763 120.500 -0.116 0.000 2.313 314 R HA 0.226 4.574 4.340 0.012 0.000 0.199 314 R C 2.398 178.496 176.300 -0.336 0.000 0.958 314 R CA 1.006 57.000 56.100 -0.177 0.000 1.047 314 R CB -0.085 30.163 30.300 -0.087 0.000 0.955 314 R HN 0.407 nan 8.270 nan 0.000 0.481 315 M N 0.593 119.804 119.600 -0.649 0.000 2.435 315 M HA 0.015 4.502 4.480 0.012 0.000 0.265 315 M C 1.739 177.939 176.300 -0.166 0.000 1.104 315 M CA 1.446 56.442 55.300 -0.508 0.000 1.140 315 M CB 0.233 32.373 32.600 -0.766 0.000 1.372 315 M HN -0.157 nan 8.290 nan 0.000 0.456 316 E N -0.128 120.055 120.200 -0.029 0.000 2.130 316 E HA -0.217 4.140 4.350 0.012 0.000 0.196 316 E C 2.212 178.984 176.600 0.287 0.000 0.998 316 E CA 2.051 58.566 56.400 0.192 0.000 0.806 316 E CB -0.612 29.270 29.700 0.304 0.000 0.738 316 E HN 0.744 nan 8.360 nan 0.000 0.459 317 C N -0.726 118.691 119.300 0.194 0.000 2.432 317 C HA 0.057 4.524 4.460 0.012 0.000 0.280 317 C C 2.510 177.594 174.990 0.156 0.000 1.353 317 C CA 0.140 59.285 59.018 0.212 0.000 1.766 317 C CB -1.202 26.576 27.740 0.064 0.000 1.924 317 C HN 0.368 nan 8.230 nan 0.000 0.509 318 I N 1.085 121.670 120.570 0.024 0.000 2.333 318 I HA -0.087 4.090 4.170 0.012 0.000 0.246 318 I C 3.107 179.124 176.117 -0.167 0.000 1.106 318 I CA 1.246 62.509 61.300 -0.060 0.000 1.411 318 I CB -0.438 37.487 38.000 -0.125 0.000 1.082 318 I HN 0.243 nan 8.210 nan 0.000 0.420 319 R N -0.156 120.227 120.500 -0.196 0.000 2.083 319 R HA -0.218 4.129 4.340 0.012 0.000 0.237 319 R C 2.157 178.214 176.300 -0.406 0.000 1.137 319 R CA 2.066 57.952 56.100 -0.358 0.000 0.951 319 R CB -0.558 29.747 30.300 0.009 0.000 0.851 319 R HN 0.360 nan 8.270 nan 0.000 0.434 320 W N 0.767 121.925 121.300 -0.236 0.000 2.335 320 W HA -0.206 4.456 4.660 0.002 0.000 0.311 320 W C 2.146 178.487 176.519 -0.297 0.000 1.213 320 W CA 0.658 57.813 57.345 -0.316 0.000 1.274 320 W CB -0.405 29.061 29.460 0.009 0.000 1.148 320 W HN 0.089 nan 8.180 nan 0.000 0.498 321 L N -0.009 121.266 121.223 0.087 0.000 2.046 321 L HA -0.160 4.187 4.340 0.012 0.000 0.208 321 L C 2.121 178.941 176.870 -0.083 0.000 1.077 321 L CA 1.831 56.677 54.840 0.010 0.000 0.747 321 L CB -1.009 41.078 42.059 0.046 0.000 0.896 321 L HN -0.005 nan 8.230 nan 0.000 0.432 322 L N -1.013 120.125 121.223 -0.142 0.000 2.056 322 L HA -0.172 4.175 4.340 0.012 0.000 0.207 322 L C 2.647 179.421 176.870 -0.159 0.000 1.078 322 L CA 1.143 55.893 54.840 -0.150 0.000 0.749 322 L CB -0.883 41.092 42.059 -0.140 0.000 0.901 322 L HN 0.350 nan 8.230 nan 0.000 0.433 323 A N 0.068 122.730 122.820 -0.262 0.000 1.877 323 A HA -0.188 4.139 4.320 0.012 0.000 0.216 323 A C 2.521 179.975 177.584 -0.216 0.000 1.186 323 A CA 1.791 53.611 52.037 -0.362 0.000 0.620 323 A CB -0.765 17.565 19.000 -1.118 0.000 0.822 323 A HN 0.399 nan 8.150 nan 0.000 0.443 324 A N -0.297 122.435 122.820 -0.146 0.000 1.933 324 A HA 0.195 4.522 4.320 0.012 0.000 0.218 324 A C 2.351 179.886 177.584 -0.083 0.000 1.175 324 A CA 1.861 53.875 52.037 -0.038 0.000 0.628 324 A CB -0.832 18.186 19.000 0.030 0.000 0.814 324 A HN 1.114 nan 8.150 nan 0.000 0.444 325 A N -1.639 121.096 122.820 -0.141 0.000 2.209 325 A HA 0.371 4.698 4.320 0.012 0.000 0.212 325 A C 1.838 179.284 177.584 -0.230 0.000 1.158 325 A CA 1.292 53.208 52.037 -0.202 0.000 0.742 325 A CB -1.036 17.743 19.000 -0.368 0.000 0.790 325 A HN 1.932 nan 8.150 nan 0.000 0.472 326 G N -1.467 107.225 108.800 -0.180 0.000 2.160 326 G HA2 -0.173 3.794 3.960 0.012 0.000 0.244 326 G HA3 -0.173 3.794 3.960 0.012 0.000 0.244 326 G C 0.020 174.811 174.900 -0.183 0.000 1.022 326 G CA 0.186 45.198 45.100 -0.147 0.000 0.741 326 G HN 0.842 nan 8.290 nan 0.000 0.508 327 V N 0.800 120.573 119.914 -0.235 0.000 2.383 327 V HA 0.351 4.478 4.120 0.012 0.000 0.275 327 V C 0.692 176.757 176.094 -0.048 0.000 1.036 327 V CA -0.744 61.432 62.300 -0.206 0.000 0.889 327 V CB 1.533 33.127 31.823 -0.382 0.000 0.985 327 V HN 0.410 nan 8.190 nan 0.000 0.459 328 E N 4.716 124.879 120.200 -0.062 0.000 2.338 328 E HA 0.453 4.811 4.350 0.012 0.000 0.272 328 E C -0.882 175.711 176.600 -0.011 0.000 1.029 328 E CA -0.008 56.325 56.400 -0.113 0.000 0.872 328 E CB 1.005 30.636 29.700 -0.114 0.000 1.015 328 E HN 0.602 nan 8.360 nan 0.000 0.417 329 F N -0.594 119.320 119.950 -0.060 0.000 2.629 329 F HA 0.577 5.107 4.527 0.005 0.000 0.316 329 F C -0.404 175.358 175.800 -0.063 0.000 1.081 329 F CA -1.187 56.780 58.000 -0.055 0.000 0.954 329 F CB 1.109 40.075 39.000 -0.058 0.000 1.337 329 F HN 0.202 nan 8.300 nan 0.000 0.474 330 E N 0.164 120.458 120.200 0.156 0.000 2.281 330 E HA 0.529 4.886 4.350 0.012 0.000 0.262 330 E C -1.435 175.192 176.600 0.044 0.000 0.933 330 E CA -1.129 55.279 56.400 0.013 0.000 0.809 330 E CB 2.547 32.218 29.700 -0.048 0.000 1.242 330 E HN 0.657 nan 8.360 nan 0.000 0.418 331 E N 0.857 120.961 120.200 -0.159 0.000 2.293 331 E HA 0.349 4.706 4.350 0.012 0.000 0.270 331 E C -1.071 175.163 176.600 -0.610 0.000 0.879 331 E CA -0.733 55.432 56.400 -0.392 0.000 0.756 331 E CB 2.286 31.654 29.700 -0.552 0.000 1.208 331 E HN 0.101 nan 8.360 nan 0.000 0.428 332 K N 2.667 122.707 120.400 -0.600 0.000 2.521 332 K HA 0.306 4.633 4.320 0.012 0.000 0.248 332 K C -1.129 175.303 176.600 -0.279 0.000 0.978 332 K CA -0.516 55.519 56.287 -0.419 0.000 0.947 332 K CB 0.685 32.977 32.500 -0.346 0.000 1.165 332 K HN 0.272 nan 8.250 nan 0.000 0.445 333 F N 2.618 122.586 119.950 0.031 0.000 2.429 333 F HA 0.241 4.775 4.527 0.012 0.000 0.348 333 F C 1.015 176.858 175.800 0.071 0.000 1.109 333 F CA -0.636 57.400 58.000 0.060 0.000 1.232 333 F CB 0.365 39.422 39.000 0.095 0.000 1.157 333 F HN 0.246 nan 8.300 nan 0.000 0.564 334 I N 3.580 124.302 120.570 0.253 0.000 2.291 334 I HA 0.135 4.312 4.170 0.012 0.000 0.292 334 I C 0.595 176.968 176.117 0.427 0.000 1.064 334 I CA 0.166 61.582 61.300 0.194 0.000 1.269 334 I CB 0.797 38.699 38.000 -0.164 0.000 1.418 334 I HN 0.714 nan 8.210 nan 0.000 0.485 335 Q N 3.559 123.593 119.800 0.390 0.000 2.350 335 Q HA 0.128 4.475 4.340 0.012 0.000 0.225 335 Q C 0.233 176.404 176.000 0.284 0.000 0.878 335 Q CA 0.056 56.079 55.803 0.367 0.000 0.935 335 Q CB 0.795 29.662 28.738 0.215 0.000 1.099 335 Q HN 0.783 nan 8.270 nan 0.000 0.527 336 S N -1.542 114.322 115.700 0.273 0.000 2.579 336 S HA 0.364 4.842 4.470 0.012 0.000 0.272 336 S C -2.636 172.074 174.600 0.184 0.000 1.141 336 S CA -1.371 56.822 58.200 -0.012 0.000 0.843 336 S CB 1.850 65.034 63.200 -0.026 0.000 1.122 336 S HN -0.304 nan 8.310 nan 0.000 0.468 337 P HA -0.091 nan 4.420 nan 0.000 0.217 337 P C 0.820 178.199 177.300 0.131 0.000 1.148 337 P CA 1.378 64.574 63.100 0.159 0.000 0.828 337 P CB 0.043 31.739 31.700 -0.006 0.000 0.783 338 E N -0.691 119.553 120.200 0.072 0.000 2.072 338 E HA -0.163 4.194 4.350 0.012 0.000 0.191 338 E C 1.744 178.393 176.600 0.082 0.000 0.985 338 E CA 1.150 57.585 56.400 0.059 0.000 0.801 338 E CB -0.958 28.762 29.700 0.033 0.000 0.750 338 E HN 0.286 nan 8.360 nan 0.000 0.452 339 D N 0.078 120.549 120.400 0.119 0.000 2.104 339 D HA -0.149 4.499 4.640 0.012 0.000 0.194 339 D C 1.968 178.328 176.300 0.099 0.000 0.994 339 D CA 0.736 54.807 54.000 0.118 0.000 0.830 339 D CB -0.304 40.593 40.800 0.161 0.000 0.959 339 D HN 0.092 nan 8.370 nan 0.000 0.452 340 L N 1.343 122.651 121.223 0.141 0.000 2.046 340 L HA -0.130 4.218 4.340 0.012 0.000 0.208 340 L C 1.967 178.874 176.870 0.061 0.000 1.077 340 L CA 1.730 56.624 54.840 0.090 0.000 0.747 340 L CB -0.440 41.709 42.059 0.150 0.000 0.896 340 L HN -0.169 nan 8.230 nan 0.000 0.432 341 E N 0.075 120.319 120.200 0.073 0.000 2.118 341 E HA -0.280 4.077 4.350 0.012 0.000 0.195 341 E C 2.208 178.823 176.600 0.025 0.000 0.992 341 E CA 1.222 57.649 56.400 0.044 0.000 0.804 341 E CB -0.174 29.551 29.700 0.042 0.000 0.741 341 E HN 0.537 nan 8.360 nan 0.000 0.458 342 K N 0.431 120.847 120.400 0.026 0.000 2.057 342 K HA -0.079 4.248 4.320 0.012 0.000 0.207 342 K C 2.344 178.938 176.600 -0.009 0.000 1.049 342 K CA 0.666 56.960 56.287 0.011 0.000 0.931 342 K CB -0.073 32.439 32.500 0.020 0.000 0.714 342 K HN 0.058 nan 8.250 nan 0.000 0.440 343 L N 0.848 122.060 121.223 -0.017 0.000 2.046 343 L HA -0.222 4.125 4.340 0.012 0.000 0.208 343 L C 2.375 179.214 176.870 -0.052 0.000 1.077 343 L CA 1.512 56.316 54.840 -0.060 0.000 0.747 343 L CB -0.316 41.694 42.059 -0.082 0.000 0.896 343 L HN 0.162 nan 8.230 nan 0.000 0.432 344 K N 0.175 120.560 120.400 -0.024 0.000 2.002 344 K HA -0.182 4.145 4.320 0.012 0.000 0.209 344 K C 2.140 178.728 176.600 -0.020 0.000 1.048 344 K CA 1.359 57.636 56.287 -0.017 0.000 0.930 344 K CB -0.151 32.352 32.500 0.005 0.000 0.714 344 K HN 0.224 nan 8.250 nan 0.000 0.438 345 K N 0.915 121.308 120.400 -0.012 0.000 2.063 345 K HA -0.146 4.181 4.320 0.012 0.000 0.208 345 K C 1.300 177.887 176.600 -0.021 0.000 1.048 345 K CA 1.495 57.774 56.287 -0.012 0.000 0.928 345 K CB -0.102 32.395 32.500 -0.005 0.000 0.713 345 K HN 0.110 nan 8.250 nan 0.000 0.442 346 D N -0.352 120.031 120.400 -0.028 0.000 2.371 346 D HA 0.014 4.662 4.640 0.012 0.000 0.234 346 D C 0.787 177.059 176.300 -0.046 0.000 1.049 346 D CA 0.747 54.727 54.000 -0.034 0.000 0.907 346 D CB 0.086 40.864 40.800 -0.037 0.000 0.891 346 D HN 0.417 nan 8.370 nan 0.000 0.531 347 G N 1.194 109.965 108.800 -0.049 0.000 2.179 347 G HA2 -0.335 3.632 3.960 0.012 0.000 0.257 347 G HA3 -0.335 3.632 3.960 0.012 0.000 0.257 347 G C 0.968 175.819 174.900 -0.081 0.000 1.010 347 G CA 0.140 45.203 45.100 -0.061 0.000 0.736 347 G HN 0.304 nan 8.290 nan 0.000 0.513 348 N N -0.466 118.180 118.700 -0.091 0.000 2.422 348 N HA 0.101 4.848 4.740 0.012 0.000 0.181 348 N C 0.726 176.162 175.510 -0.123 0.000 1.080 348 N CA 0.599 53.578 53.050 -0.120 0.000 0.893 348 N CB 0.304 38.694 38.487 -0.162 0.000 0.973 348 N HN 0.505 nan 8.380 nan 0.000 0.456 349 L N 1.207 122.369 121.223 -0.101 0.000 2.345 349 L HA 0.360 4.707 4.340 0.012 0.000 0.274 349 L C 1.425 178.220 176.870 -0.125 0.000 0.999 349 L CA -0.305 54.484 54.840 -0.085 0.000 0.849 349 L CB 1.969 44.005 42.059 -0.037 0.000 1.220 349 L HN -0.122 nan 8.230 nan 0.000 0.422 350 M N 2.740 122.207 119.600 -0.222 0.000 2.143 350 M HA -0.178 4.309 4.480 0.012 0.000 0.258 350 M C 0.219 176.168 176.300 -0.584 0.000 1.071 350 M CA 2.439 57.454 55.300 -0.475 0.000 1.088 350 M CB 0.113 32.276 32.600 -0.729 0.000 1.360 350 M HN 0.489 nan 8.290 nan 0.000 0.404 351 F N 0.301 120.251 119.950 -0.000 0.000 2.805 351 F HA 0.257 4.791 4.527 0.011 0.000 0.317 351 F C 0.000 175.809 175.800 0.015 0.000 1.146 351 F CA -0.905 57.101 58.000 0.009 0.000 1.265 351 F CB -0.039 38.971 39.000 0.015 0.000 0.992 351 F HN 0.117 nan 8.300 nan 0.000 0.511 352 D N 1.196 121.661 120.400 0.107 0.000 2.811 352 D HA -0.223 4.424 4.640 0.012 0.000 0.231 352 D C -0.017 176.343 176.300 0.100 0.000 1.157 352 D CA 0.973 55.019 54.000 0.077 0.000 0.716 352 D CB -0.981 39.864 40.800 0.074 0.000 1.077 352 D HN 0.444 nan 8.370 nan 0.000 0.428 353 Q N -1.240 118.632 119.800 0.120 0.000 2.456 353 Q HA 0.692 5.039 4.340 0.012 0.000 0.283 353 Q C -0.034 176.030 176.000 0.107 0.000 1.084 353 Q CA -1.083 54.797 55.803 0.128 0.000 0.801 353 Q CB 2.864 31.698 28.738 0.160 0.000 1.434 353 Q HN 0.074 nan 8.270 nan 0.000 0.419 354 V N -2.442 117.540 119.914 0.113 0.000 3.103 354 V HA 0.694 4.821 4.120 0.012 0.000 0.318 354 V C -2.610 173.639 176.094 0.258 0.000 1.114 354 V CA -2.760 59.623 62.300 0.139 0.000 1.020 354 V CB 0.819 32.677 31.823 0.059 0.000 1.085 354 V HN 0.583 nan 8.190 nan 0.000 0.446 355 P HA 0.229 nan 4.420 nan 0.000 0.266 355 P C -0.662 176.700 177.300 0.102 0.000 1.193 355 P CA 0.139 63.333 63.100 0.156 0.000 0.770 355 P CB 0.198 31.868 31.700 -0.051 0.000 0.836 356 M N 3.035 122.700 119.600 0.108 0.000 2.324 356 M HA 0.383 4.870 4.480 0.012 0.000 0.288 356 M C -2.080 174.293 176.300 0.122 0.000 1.097 356 M CA -0.822 54.523 55.300 0.074 0.000 0.928 356 M CB 2.168 34.775 32.600 0.012 0.000 1.648 356 M HN 0.012 nan 8.290 nan 0.000 0.460 357 V N 4.295 124.252 119.914 0.073 0.000 2.531 357 V HA 0.413 4.540 4.120 0.012 0.000 0.301 357 V C -0.463 175.668 176.094 0.063 0.000 1.034 357 V CA -0.722 61.623 62.300 0.075 0.000 0.865 357 V CB 2.132 33.965 31.823 0.017 0.000 0.995 357 V HN 0.791 nan 8.190 nan 0.000 0.424 358 E N 4.983 125.245 120.200 0.105 0.000 2.089 358 E HA 0.586 4.943 4.350 0.012 0.000 0.284 358 E C -0.790 175.840 176.600 0.049 0.000 1.023 358 E CA -0.096 56.344 56.400 0.068 0.000 0.819 358 E CB 1.893 31.660 29.700 0.111 0.000 1.076 358 E HN 0.554 nan 8.360 nan 0.000 0.396 359 I N 2.535 123.115 120.570 0.016 0.000 2.680 359 I HA 0.098 4.275 4.170 0.012 0.000 0.291 359 I C -1.230 174.893 176.117 0.010 0.000 1.244 359 I CA -0.496 60.833 61.300 0.048 0.000 1.042 359 I CB 1.602 39.663 38.000 0.102 0.000 1.277 359 I HN 0.390 nan 8.210 nan 0.000 0.423 360 D N 5.730 126.165 120.400 0.058 0.000 2.708 360 D HA -0.190 4.457 4.640 0.012 0.000 0.236 360 D C 0.960 177.260 176.300 -0.001 0.000 1.146 360 D CA 1.754 55.784 54.000 0.049 0.000 0.662 360 D CB -1.214 39.654 40.800 0.113 0.000 1.059 360 D HN 1.259 nan 8.370 nan 0.000 0.428 361 G N -1.577 107.220 108.800 -0.005 0.000 2.179 361 G HA2 -0.358 3.609 3.960 0.012 0.000 0.260 361 G HA3 -0.358 3.609 3.960 0.012 0.000 0.260 361 G C 0.384 175.256 174.900 -0.045 0.000 0.977 361 G CA 0.716 45.805 45.100 -0.019 0.000 0.641 361 G HN 0.463 nan 8.290 nan 0.000 0.533 362 M N -0.431 119.124 119.600 -0.074 0.000 2.598 362 M HA 0.524 5.011 4.480 0.012 0.000 0.317 362 M C 0.152 176.402 176.300 -0.082 0.000 1.201 362 M CA -0.461 54.777 55.300 -0.103 0.000 0.971 362 M CB 1.788 34.278 32.600 -0.183 0.000 1.657 362 M HN -0.050 nan 8.290 nan 0.000 0.470 363 K N 2.340 122.689 120.400 -0.084 0.000 2.499 363 K HA 0.380 4.707 4.320 0.012 0.000 0.215 363 K C -1.450 175.101 176.600 -0.081 0.000 1.041 363 K CA -0.557 55.686 56.287 -0.074 0.000 1.031 363 K CB 0.714 33.161 32.500 -0.088 0.000 1.479 363 K HN 0.369 nan 8.250 nan 0.000 0.518 364 L N 3.640 124.817 121.223 -0.076 0.000 2.319 364 L HA 0.206 4.553 4.340 0.012 0.000 0.280 364 L C -0.192 176.666 176.870 -0.020 0.000 1.099 364 L CA -0.215 54.583 54.840 -0.070 0.000 0.828 364 L CB 0.943 42.936 42.059 -0.110 0.000 1.150 364 L HN 0.281 nan 8.230 nan 0.000 0.442 365 V N 2.456 122.374 119.914 0.006 0.000 3.166 365 V HA 0.711 4.838 4.120 0.012 0.000 0.317 365 V C -0.946 175.206 176.094 0.096 0.000 1.136 365 V CA -0.854 61.482 62.300 0.059 0.000 1.035 365 V CB 1.727 33.604 31.823 0.090 0.000 1.110 365 V HN 0.750 nan 8.190 nan 0.000 0.450 366 Q N 0.296 120.162 119.800 0.111 0.000 2.476 366 Q HA -0.126 4.221 4.340 0.012 0.000 0.256 366 Q C 0.888 176.917 176.000 0.048 0.000 1.269 366 Q CA 0.824 56.681 55.803 0.090 0.000 0.627 366 Q CB -1.579 27.227 28.738 0.115 0.000 0.751 366 Q HN 1.216 nan 8.270 nan 0.000 0.317 367 T N 1.947 116.515 114.554 0.023 0.000 2.620 367 T HA -0.272 4.085 4.350 0.012 0.000 0.267 367 T C 1.697 176.397 174.700 -0.001 0.000 1.044 367 T CA 2.093 64.189 62.100 -0.007 0.000 1.161 367 T CB -0.011 68.838 68.868 -0.031 0.000 0.862 367 T HN 0.460 nan 8.240 nan 0.000 0.438 368 R N 0.804 121.308 120.500 0.006 0.000 2.092 368 R HA 0.095 4.442 4.340 0.012 0.000 0.231 368 R C 2.878 179.209 176.300 0.051 0.000 1.119 368 R CA 1.136 57.245 56.100 0.015 0.000 0.970 368 R CB -0.467 29.843 30.300 0.017 0.000 0.864 368 R HN 0.409 nan 8.270 nan 0.000 0.440 369 A N 1.291 124.149 122.820 0.064 0.000 1.902 369 A HA -0.131 4.196 4.320 0.012 0.000 0.217 369 A C 2.132 179.779 177.584 0.105 0.000 1.181 369 A CA 1.171 53.261 52.037 0.088 0.000 0.623 369 A CB -0.413 18.634 19.000 0.078 0.000 0.818 369 A HN 0.161 nan 8.150 nan 0.000 0.443 370 I N -0.395 120.220 120.570 0.075 0.000 2.179 370 I HA -0.248 3.929 4.170 0.012 0.000 0.242 370 I C 2.396 178.583 176.117 0.116 0.000 1.088 370 I CA 1.061 62.412 61.300 0.086 0.000 1.357 370 I CB -0.319 37.703 38.000 0.036 0.000 1.051 370 I HN 0.282 nan 8.210 nan 0.000 0.409 371 L N 0.426 121.688 121.223 0.065 0.000 2.046 371 L HA -0.224 4.123 4.340 0.012 0.000 0.208 371 L C 2.307 179.196 176.870 0.033 0.000 1.077 371 L CA 1.305 56.172 54.840 0.045 0.000 0.747 371 L CB -0.726 41.336 42.059 0.005 0.000 0.896 371 L HN 0.324 nan 8.230 nan 0.000 0.432 372 N N -0.671 118.071 118.700 0.071 0.000 2.120 372 N HA -0.235 4.512 4.740 0.012 0.000 0.188 372 N C 1.686 177.314 175.510 0.196 0.000 1.024 372 N CA 1.217 54.348 53.050 0.135 0.000 0.852 372 N CB -0.466 38.170 38.487 0.248 0.000 1.003 372 N HN 0.305 nan 8.380 nan 0.000 0.424 373 Y N 1.393 121.737 120.300 0.074 0.000 2.145 373 Y HA -0.027 4.539 4.550 0.027 0.000 0.286 373 Y C 2.127 178.046 175.900 0.031 0.000 1.145 373 Y CA 1.318 59.450 58.100 0.053 0.000 1.148 373 Y CB -0.353 38.126 38.460 0.031 0.000 0.981 373 Y HN -0.028 nan 8.280 nan 0.000 0.507 374 I N -0.104 120.525 120.570 0.097 0.000 2.226 374 I HA -0.316 3.861 4.170 0.012 0.000 0.245 374 I C 2.633 178.769 176.117 0.032 0.000 1.100 374 I CA 1.197 62.542 61.300 0.075 0.000 1.374 374 I CB -0.737 37.372 38.000 0.182 0.000 1.057 374 I HN 0.319 nan 8.210 nan 0.000 0.413 375 A N 0.251 123.068 122.820 -0.005 0.000 1.902 375 A HA -0.193 4.134 4.320 0.012 0.000 0.217 375 A C 2.385 179.988 177.584 0.032 0.000 1.181 375 A CA 2.408 54.420 52.037 -0.041 0.000 0.623 375 A CB -0.999 17.818 19.000 -0.305 0.000 0.818 375 A HN 0.370 nan 8.150 nan 0.000 0.443 376 T N -0.573 114.014 114.554 0.055 0.000 2.737 376 T HA -0.108 4.249 4.350 0.012 0.000 0.265 376 T C 1.999 176.584 174.700 -0.192 0.000 1.038 376 T CA 1.585 63.694 62.100 0.016 0.000 1.144 376 T CB -0.167 68.701 68.868 -0.000 0.000 0.866 376 T HN 0.601 nan 8.240 nan 0.000 0.434 377 K N 0.116 120.259 120.400 -0.429 0.000 2.063 377 K HA -0.126 4.201 4.320 0.012 0.000 0.208 377 K C 0.710 176.911 176.600 -0.665 0.000 1.048 377 K CA 1.430 57.320 56.287 -0.661 0.000 0.928 377 K CB -0.120 31.774 32.500 -1.010 0.000 0.713 377 K HN 0.383 nan 8.250 nan 0.000 0.442 378 Y N 1.496 121.738 120.300 -0.097 0.000 2.683 378 Y HA 0.147 4.675 4.550 -0.035 0.000 0.297 378 Y C -0.526 175.344 175.900 -0.050 0.000 1.147 378 Y CA -0.644 57.418 58.100 -0.063 0.000 1.274 378 Y CB 0.159 38.585 38.460 -0.056 0.000 1.143 378 Y HN 0.132 nan 8.280 nan 0.000 0.527 379 D N 0.433 120.844 120.400 0.018 0.000 2.708 379 D HA -0.225 4.422 4.640 0.012 0.000 0.236 379 D C 0.213 176.533 176.300 0.033 0.000 1.146 379 D CA 0.797 54.810 54.000 0.022 0.000 0.662 379 D CB -1.106 39.699 40.800 0.009 0.000 1.059 379 D HN 0.458 nan 8.370 nan 0.000 0.428 380 L N -0.630 120.621 121.223 0.047 0.000 2.965 380 L HA 0.092 4.439 4.340 0.012 0.000 0.254 380 L C 0.743 177.635 176.870 0.037 0.000 1.220 380 L CA -0.233 54.611 54.840 0.007 0.000 1.023 380 L CB 0.236 42.279 42.059 -0.026 0.000 1.355 380 L HN 0.022 nan 8.230 nan 0.000 0.545 381 Y N 0.913 121.194 120.300 -0.031 0.000 2.696 381 Y HA 0.478 5.029 4.550 0.002 0.000 0.260 381 Y C 1.116 176.999 175.900 -0.029 0.000 1.165 381 Y CA -0.537 57.549 58.100 -0.023 0.000 1.189 381 Y CB 0.072 38.517 38.460 -0.024 0.000 1.180 381 Y HN 0.208 nan 8.280 nan 0.000 0.538 382 G N 1.515 110.400 108.800 0.142 0.000 2.750 382 G HA2 -0.328 3.639 3.960 0.012 0.000 0.228 382 G HA3 -0.328 3.639 3.960 0.012 0.000 0.228 382 G C 0.784 175.692 174.900 0.013 0.000 1.367 382 G CA 0.109 45.244 45.100 0.059 0.000 0.871 382 G HN 0.446 nan 8.290 nan 0.000 0.560 383 K N -0.516 119.877 120.400 -0.012 0.000 2.370 383 K HA 0.404 4.731 4.320 0.012 0.000 0.194 383 K C 0.436 177.009 176.600 -0.045 0.000 1.070 383 K CA 1.171 57.441 56.287 -0.028 0.000 0.998 383 K CB 0.519 33.006 32.500 -0.022 0.000 0.911 383 K HN 0.852 nan 8.250 nan 0.000 0.533 384 D N -0.205 120.163 120.400 -0.053 0.000 2.664 384 D HA 0.073 4.720 4.640 0.012 0.000 0.292 384 D C 1.006 177.255 176.300 -0.084 0.000 1.214 384 D CA -0.900 53.062 54.000 -0.064 0.000 0.932 384 D CB 0.489 41.263 40.800 -0.044 0.000 1.420 384 D HN 0.015 nan 8.370 nan 0.000 0.471 385 M N -0.856 118.695 119.600 -0.083 0.000 2.296 385 M HA 0.013 4.500 4.480 0.012 0.000 0.265 385 M C 1.105 177.363 176.300 -0.070 0.000 1.064 385 M CA 0.917 56.162 55.300 -0.091 0.000 1.109 385 M CB -0.293 32.261 32.600 -0.075 0.000 1.396 385 M HN 0.155 nan 8.290 nan 0.000 0.430 386 K N 1.161 121.531 120.400 -0.051 0.000 2.057 386 K HA -0.077 4.250 4.320 0.012 0.000 0.206 386 K C 1.915 178.487 176.600 -0.047 0.000 1.050 386 K CA 1.694 57.957 56.287 -0.041 0.000 0.935 386 K CB -0.267 32.217 32.500 -0.028 0.000 0.715 386 K HN 0.584 nan 8.250 nan 0.000 0.439 387 E N 0.569 120.744 120.200 -0.042 0.000 2.110 387 E HA -0.138 4.219 4.350 0.012 0.000 0.193 387 E C 2.116 178.696 176.600 -0.034 0.000 0.988 387 E CA 0.830 57.210 56.400 -0.034 0.000 0.804 387 E CB 0.107 29.797 29.700 -0.016 0.000 0.745 387 E HN 0.199 nan 8.360 nan 0.000 0.458 388 R N 0.084 120.554 120.500 -0.049 0.000 2.120 388 R HA -0.090 4.257 4.340 0.012 0.000 0.234 388 R C 2.305 178.597 176.300 -0.013 0.000 1.123 388 R CA 0.895 56.973 56.100 -0.035 0.000 0.975 388 R CB -0.216 29.947 30.300 -0.228 0.000 0.866 388 R HN 0.092 nan 8.270 nan 0.000 0.446 389 A N 1.436 124.225 122.820 -0.052 0.000 1.877 389 A HA -0.131 4.196 4.320 0.012 0.000 0.216 389 A C 2.199 179.717 177.584 -0.110 0.000 1.186 389 A CA 1.119 53.125 52.037 -0.052 0.000 0.620 389 A CB -0.499 18.471 19.000 -0.049 0.000 0.822 389 A HN 0.158 nan 8.150 nan 0.000 0.443 390 L N -0.718 120.392 121.223 -0.189 0.000 2.017 390 L HA -0.171 4.176 4.340 0.012 0.000 0.208 390 L C 2.530 179.033 176.870 -0.612 0.000 1.073 390 L CA 1.326 55.878 54.840 -0.480 0.000 0.745 390 L CB -0.585 41.217 42.059 -0.430 0.000 0.894 390 L HN 0.362 nan 8.230 nan 0.000 0.432 391 I N -0.055 120.373 120.570 -0.236 0.000 2.208 391 I HA -0.318 3.859 4.170 0.012 0.000 0.245 391 I C 2.146 178.301 176.117 0.064 0.000 1.097 391 I CA 1.301 62.583 61.300 -0.031 0.000 1.363 391 I CB -0.368 37.717 38.000 0.142 0.000 1.051 391 I HN 0.289 nan 8.210 nan 0.000 0.413 392 D N 0.323 120.774 120.400 0.086 0.000 2.117 392 D HA -0.206 4.441 4.640 0.012 0.000 0.198 392 D C 2.085 178.441 176.300 0.094 0.000 0.982 392 D CA 1.260 55.331 54.000 0.118 0.000 0.828 392 D CB -0.227 40.645 40.800 0.119 0.000 0.967 392 D HN 0.315 nan 8.370 nan 0.000 0.464 393 M N -0.338 119.284 119.600 0.037 0.000 2.086 393 M HA -0.236 4.251 4.480 0.012 0.000 0.261 393 M C 1.806 178.265 176.300 0.265 0.000 1.067 393 M CA 1.411 56.767 55.300 0.094 0.000 1.116 393 M CB -0.079 32.541 32.600 0.034 0.000 1.348 393 M HN -0.056 nan 8.290 nan 0.000 0.407 394 Y N 0.550 120.953 120.300 0.172 0.000 2.181 394 Y HA -0.136 4.420 4.550 0.010 0.000 0.288 394 Y C 2.712 178.791 175.900 0.299 0.000 1.146 394 Y CA 1.727 60.012 58.100 0.308 0.000 1.164 394 Y CB -1.776 36.904 38.460 0.367 0.000 0.982 394 Y HN 0.316 nan 8.280 nan 0.000 0.515 395 T N 0.125 114.886 114.554 0.346 0.000 2.720 395 T HA -0.157 4.200 4.350 0.012 0.000 0.268 395 T C 1.771 176.534 174.700 0.106 0.000 1.037 395 T CA 1.544 63.758 62.100 0.190 0.000 1.144 395 T CB -0.106 68.843 68.868 0.134 0.000 0.864 395 T HN 0.265 nan 8.240 nan 0.000 0.444 396 E N 0.703 120.978 120.200 0.124 0.000 2.077 396 E HA -0.065 4.292 4.350 0.012 0.000 0.193 396 E C 2.562 179.230 176.600 0.112 0.000 0.989 396 E CA 1.191 57.642 56.400 0.086 0.000 0.800 396 E CB -0.775 28.978 29.700 0.088 0.000 0.746 396 E HN 0.575 nan 8.360 nan 0.000 0.452 397 G N 1.275 110.201 108.800 0.210 0.000 2.418 397 G HA2 -0.223 3.744 3.960 0.012 0.000 0.217 397 G HA3 -0.223 3.744 3.960 0.012 0.000 0.217 397 G C 1.777 176.748 174.900 0.119 0.000 1.158 397 G CA 0.642 45.907 45.100 0.276 0.000 0.771 397 G HN 0.196 nan 8.290 nan 0.000 0.545 398 I N 0.376 121.048 120.570 0.170 0.000 2.226 398 I HA -0.129 4.048 4.170 0.012 0.000 0.245 398 I C 2.687 178.744 176.117 -0.100 0.000 1.100 398 I CA 0.696 61.988 61.300 -0.012 0.000 1.374 398 I CB -0.168 37.796 38.000 -0.060 0.000 1.057 398 I HN 0.128 nan 8.210 nan 0.000 0.413 399 L N 0.049 121.227 121.223 -0.075 0.000 2.093 399 L HA -0.222 4.126 4.340 0.012 0.000 0.208 399 L C 2.117 178.931 176.870 -0.093 0.000 1.085 399 L CA 1.113 55.899 54.840 -0.090 0.000 0.755 399 L CB -0.704 41.304 42.059 -0.085 0.000 0.904 399 L HN 0.245 nan 8.230 nan 0.000 0.435 400 D N 0.109 120.451 120.400 -0.096 0.000 2.097 400 D HA -0.191 4.456 4.640 0.012 0.000 0.195 400 D C 2.030 178.204 176.300 -0.211 0.000 0.989 400 D CA 1.146 55.082 54.000 -0.107 0.000 0.827 400 D CB -0.129 40.649 40.800 -0.036 0.000 0.966 400 D HN 0.105 nan 8.370 nan 0.000 0.456 401 L N 0.589 121.557 121.223 -0.424 0.000 2.056 401 L HA -0.078 4.269 4.340 0.012 0.000 0.207 401 L C 2.155 178.912 176.870 -0.189 0.000 1.078 401 L CA 1.660 56.232 54.840 -0.445 0.000 0.749 401 L CB -0.929 40.704 42.059 -0.710 0.000 0.901 401 L HN -0.053 nan 8.230 nan 0.000 0.433 402 T N -0.593 113.884 114.554 -0.129 0.000 2.720 402 T HA -0.252 4.105 4.350 0.012 0.000 0.268 402 T C 1.741 176.406 174.700 -0.058 0.000 1.037 402 T CA 1.780 63.861 62.100 -0.032 0.000 1.144 402 T CB -0.138 68.738 68.868 0.013 0.000 0.864 402 T HN 0.504 nan 8.240 nan 0.000 0.444 403 E N 0.414 120.572 120.200 -0.071 0.000 2.047 403 E HA -0.108 4.249 4.350 0.012 0.000 0.191 403 E C 2.259 178.825 176.600 -0.057 0.000 0.987 403 E CA 0.906 57.270 56.400 -0.060 0.000 0.799 403 E CB -0.205 29.464 29.700 -0.050 0.000 0.752 403 E HN 0.432 nan 8.360 nan 0.000 0.449 404 M N 0.444 120.009 119.600 -0.058 0.000 2.108 404 M HA -0.198 4.289 4.480 0.012 0.000 0.261 404 M C 2.014 178.293 176.300 -0.035 0.000 1.066 404 M CA 1.597 56.875 55.300 -0.037 0.000 1.107 404 M CB -0.073 32.509 32.600 -0.030 0.000 1.356 404 M HN 0.205 nan 8.290 nan 0.000 0.406 405 I N -0.668 119.876 120.570 -0.044 0.000 2.233 405 I HA -0.153 4.024 4.170 0.012 0.000 0.243 405 I C 2.515 178.594 176.117 -0.064 0.000 1.093 405 I CA 1.287 62.565 61.300 -0.036 0.000 1.380 405 I CB -1.008 36.982 38.000 -0.016 0.000 1.067 405 I HN 0.429 nan 8.210 nan 0.000 0.413 406 G N -0.165 108.577 108.800 -0.095 0.000 2.432 406 G HA2 -0.282 3.686 3.960 0.012 0.000 0.219 406 G HA3 -0.282 3.686 3.960 0.012 0.000 0.219 406 G C 1.566 176.413 174.900 -0.088 0.000 1.135 406 G CA 0.457 45.484 45.100 -0.122 0.000 0.767 406 G HN 0.274 nan 8.290 nan 0.000 0.550 407 Q N -0.189 119.571 119.800 -0.067 0.000 2.291 407 Q HA 0.132 4.479 4.340 0.012 0.000 0.205 407 Q C 2.531 178.505 176.000 -0.044 0.000 0.970 407 Q CA 0.459 56.229 55.803 -0.054 0.000 0.876 407 Q CB -0.287 28.428 28.738 -0.039 0.000 0.935 407 Q HN 0.548 nan 8.270 nan 0.000 0.455 408 L N -0.544 120.656 121.223 -0.039 0.000 2.043 408 L HA -0.203 4.144 4.340 0.012 0.000 0.212 408 L C 2.086 178.939 176.870 -0.028 0.000 1.075 408 L CA 1.413 56.237 54.840 -0.027 0.000 0.752 408 L CB -0.969 41.078 42.059 -0.020 0.000 0.891 408 L HN 0.249 nan 8.230 nan 0.000 0.432 409 V N -2.674 117.216 119.914 -0.039 0.000 3.241 409 V HA -0.028 4.099 4.120 0.012 0.000 0.269 409 V C 1.213 177.284 176.094 -0.038 0.000 1.151 409 V CA 0.634 62.911 62.300 -0.037 0.000 1.158 409 V CB -0.959 30.836 31.823 -0.046 0.000 0.764 409 V HN 0.176 nan 8.190 nan 0.000 0.508 413 P HA -0.205 nan 4.420 nan 0.000 0.217 413 P C 0.903 178.205 177.300 0.003 0.000 1.151 413 P CA 1.547 64.648 63.100 0.002 0.000 0.849 413 P CB 0.109 31.811 31.700 0.003 0.000 0.787 414 D N -1.119 119.283 120.400 0.004 0.000 2.348 414 D HA -0.147 4.500 4.640 0.012 0.000 0.216 414 D C 1.473 177.775 176.300 0.004 0.000 0.970 414 D CA 0.985 54.987 54.000 0.004 0.000 0.889 414 D CB -0.527 40.275 40.800 0.004 0.000 0.912 414 D HN 0.313 nan 8.370 nan 0.000 0.524 415 Q N -0.547 119.256 119.800 0.004 0.000 2.316 415 Q HA 0.184 4.531 4.340 0.012 0.000 0.235 415 Q C 2.044 178.047 176.000 0.004 0.000 0.863 415 Q CA -0.343 55.463 55.803 0.004 0.000 0.939 415 Q CB 0.645 29.386 28.738 0.004 0.000 1.108 415 Q HN 0.130 nan 8.270 nan 0.000 0.522 416 R N 1.642 122.144 120.500 0.003 0.000 2.105 416 R HA -0.170 4.177 4.340 0.012 0.000 0.239 416 R C 1.437 177.740 176.300 0.005 0.000 1.135 416 R CA 1.537 57.638 56.100 0.002 0.000 0.967 416 R CB 0.215 30.515 30.300 0.000 0.000 0.861 416 R HN 0.264 nan 8.270 nan 0.000 0.442 417 E N -0.239 119.965 120.200 0.006 0.000 2.072 417 E HA -0.162 4.195 4.350 0.012 0.000 0.191 417 E C 1.993 178.599 176.600 0.010 0.000 0.985 417 E CA 1.129 57.534 56.400 0.008 0.000 0.801 417 E CB -0.123 29.582 29.700 0.008 0.000 0.750 417 E HN 0.442 nan 8.360 nan 0.000 0.452 418 A N 1.932 124.758 122.820 0.009 0.000 1.877 418 A HA -0.192 4.135 4.320 0.012 0.000 0.216 418 A C 2.004 179.596 177.584 0.013 0.000 1.186 418 A CA 1.243 53.287 52.037 0.011 0.000 0.620 418 A CB -0.226 18.780 19.000 0.010 0.000 0.822 418 A HN -0.026 nan 8.150 nan 0.000 0.443 419 K N -0.445 119.962 120.400 0.011 0.000 2.097 419 K HA -0.098 4.230 4.320 0.012 0.000 0.206 419 K C 2.021 178.630 176.600 0.015 0.000 1.049 419 K CA 1.773 58.068 56.287 0.012 0.000 0.933 419 K CB -0.894 31.610 32.500 0.006 0.000 0.717 419 K HN 0.523 nan 8.250 nan 0.000 0.442 420 T N 1.269 115.831 114.554 0.013 0.000 2.821 420 T HA -0.064 4.293 4.350 0.012 0.000 0.267 420 T C 1.990 176.704 174.700 0.024 0.000 1.046 420 T CA 1.296 63.406 62.100 0.017 0.000 1.139 420 T CB -0.128 68.749 68.868 0.014 0.000 0.871 420 T HN 0.312 nan 8.240 nan 0.000 0.454 421 A N 1.266 124.099 122.820 0.022 0.000 1.930 421 A HA 0.033 4.361 4.320 0.012 0.000 0.217 421 A C 2.217 179.820 177.584 0.032 0.000 1.175 421 A CA 1.097 53.149 52.037 0.026 0.000 0.627 421 A CB -0.730 18.283 19.000 0.021 0.000 0.815 421 A HN 0.404 nan 8.150 nan 0.000 0.443 422 L N -0.148 121.093 121.223 0.030 0.000 2.017 422 L HA -0.051 4.296 4.340 0.012 0.000 0.208 422 L C 2.653 179.553 176.870 0.051 0.000 1.073 422 L CA 2.226 57.089 54.840 0.037 0.000 0.745 422 L CB -0.809 41.269 42.059 0.032 0.000 0.894 422 L HN 0.329 nan 8.230 nan 0.000 0.432 423 A N -0.512 122.335 122.820 0.046 0.000 1.908 423 A HA -0.241 4.086 4.320 0.012 0.000 0.218 423 A C 2.327 179.951 177.584 0.068 0.000 1.181 423 A CA 2.057 54.126 52.037 0.054 0.000 0.627 423 A CB -0.551 18.468 19.000 0.032 0.000 0.818 423 A HN 0.528 nan 8.150 nan 0.000 0.445 424 K N -0.758 119.676 120.400 0.058 0.000 2.097 424 K HA -0.183 4.144 4.320 0.012 0.000 0.206 424 K C 1.812 178.458 176.600 0.076 0.000 1.049 424 K CA 1.576 57.902 56.287 0.065 0.000 0.933 424 K CB -0.253 32.279 32.500 0.053 0.000 0.717 424 K HN 0.616 nan 8.250 nan 0.000 0.442 425 D N 0.561 121.000 120.400 0.065 0.000 2.097 425 D HA -0.137 4.510 4.640 0.012 0.000 0.195 425 D C 2.026 178.371 176.300 0.074 0.000 0.989 425 D CA 1.044 55.081 54.000 0.061 0.000 0.827 425 D CB 0.287 41.114 40.800 0.044 0.000 0.966 425 D HN -0.055 nan 8.370 nan 0.000 0.456 426 R N -0.059 120.499 120.500 0.097 0.000 2.096 426 R HA -0.064 4.283 4.340 0.012 0.000 0.235 426 R C 2.347 178.776 176.300 0.214 0.000 1.127 426 R CA 1.310 57.497 56.100 0.144 0.000 0.968 426 R CB -1.280 29.172 30.300 0.253 0.000 0.861 426 R HN 0.328 nan 8.270 nan 0.000 0.440 427 T N 1.968 116.637 114.554 0.192 0.000 2.674 427 T HA -0.159 4.198 4.350 0.012 0.000 0.265 427 T C 1.792 176.558 174.700 0.111 0.000 1.039 427 T CA 2.046 64.248 62.100 0.171 0.000 1.150 427 T CB -0.076 68.856 68.868 0.106 0.000 0.864 427 T HN 0.467 nan 8.240 nan 0.000 0.427 428 K N 0.728 121.205 120.400 0.129 0.000 2.228 428 K HA 0.097 4.425 4.320 0.012 0.000 0.202 428 K C 1.671 178.384 176.600 0.188 0.000 1.051 428 K CA 0.994 57.403 56.287 0.204 0.000 0.960 428 K CB 0.000 32.629 32.500 0.214 0.000 0.743 428 K HN 0.145 nan 8.250 nan 0.000 0.458 429 N N 0.530 119.286 118.700 0.092 0.000 2.388 429 N HA 0.003 4.750 4.740 0.012 0.000 0.176 429 N C 1.448 176.935 175.510 -0.039 0.000 1.062 429 N CA 0.519 53.596 53.050 0.044 0.000 0.895 429 N CB 0.521 39.022 38.487 0.023 0.000 1.018 429 N HN 0.330 nan 8.380 nan 0.000 0.456 430 R N -0.756 119.680 120.500 -0.107 0.000 2.107 430 R HA 0.133 4.480 4.340 0.012 0.000 0.195 430 R C 1.433 177.496 176.300 -0.395 0.000 1.214 430 R CA 0.194 56.109 56.100 -0.309 0.000 1.129 430 R CB -0.220 29.776 30.300 -0.508 0.000 1.045 430 R HN -0.084 nan 8.270 nan 0.000 0.489 431 Y N 1.403 121.655 120.300 -0.079 0.000 2.153 431 Y HA -0.032 4.525 4.550 0.012 0.000 0.289 431 Y C 2.209 178.038 175.900 -0.119 0.000 1.127 431 Y CA 1.275 59.324 58.100 -0.086 0.000 1.131 431 Y CB -0.389 38.087 38.460 0.027 0.000 0.995 431 Y HN 0.022 nan 8.280 nan 0.000 0.505 432 L N -0.387 120.783 121.223 -0.087 0.000 2.046 432 L HA -0.159 4.188 4.340 0.012 0.000 0.208 432 L C -0.520 176.017 176.870 -0.555 0.000 1.077 432 L CA 1.305 55.858 54.840 -0.478 0.000 0.747 432 L CB -1.787 39.635 42.059 -1.061 0.000 0.896 432 L HN 0.189 nan 8.230 nan 0.000 0.432 433 P HA -0.167 nan 4.420 nan 0.000 0.215 433 P C 1.550 178.767 177.300 -0.137 0.000 1.153 433 P CA 1.758 64.839 63.100 -0.031 0.000 0.853 433 P CB 0.000 31.738 31.700 0.064 0.000 0.788 434 A N -1.216 121.448 122.820 -0.259 0.000 1.883 434 A HA -0.214 4.114 4.320 0.012 0.000 0.217 434 A C 1.909 179.198 177.584 -0.492 0.000 1.186 434 A CA 1.754 53.545 52.037 -0.410 0.000 0.624 434 A CB -1.826 16.816 19.000 -0.596 0.000 0.822 434 A HN 0.102 nan 8.150 nan 0.000 0.444 435 F N -0.514 119.281 119.950 -0.259 0.000 2.293 435 F HA 0.032 4.567 4.527 0.013 0.000 0.297 435 F C 2.260 177.888 175.800 -0.286 0.000 1.089 435 F CA 1.260 59.059 58.000 -0.335 0.000 1.377 435 F CB -0.463 38.320 39.000 -0.362 0.000 1.051 435 F HN 0.315 nan 8.300 nan 0.000 0.511 436 E N 1.174 121.338 120.200 -0.059 0.000 2.085 436 E HA -0.245 4.112 4.350 0.012 0.000 0.194 436 E C 2.184 178.755 176.600 -0.049 0.000 0.994 436 E CA 1.593 57.990 56.400 -0.005 0.000 0.801 436 E CB -0.202 29.598 29.700 0.167 0.000 0.743 436 E HN 0.289 nan 8.360 nan 0.000 0.453 437 K N -0.341 120.011 120.400 -0.081 0.000 2.057 437 K HA -0.126 4.202 4.320 0.012 0.000 0.207 437 K C 1.953 178.458 176.600 -0.157 0.000 1.049 437 K CA 1.463 57.688 56.287 -0.103 0.000 0.931 437 K CB -0.080 32.354 32.500 -0.110 0.000 0.714 437 K HN 0.083 nan 8.250 nan 0.000 0.440 438 V N 1.817 121.606 119.914 -0.209 0.000 2.295 438 V HA -0.274 3.853 4.120 0.012 0.000 0.246 438 V C 2.359 178.205 176.094 -0.414 0.000 1.049 438 V CA 1.744 63.899 62.300 -0.242 0.000 1.024 438 V CB -0.404 31.248 31.823 -0.284 0.000 0.648 438 V HN 0.329 nan 8.190 nan 0.000 0.447 439 L N -0.304 120.721 121.223 -0.329 0.000 2.012 439 L HA -0.239 4.108 4.340 0.012 0.000 0.210 439 L C 2.616 179.284 176.870 -0.336 0.000 1.073 439 L CA 2.062 56.689 54.840 -0.356 0.000 0.748 439 L CB -0.661 41.323 42.059 -0.124 0.000 0.891 439 L HN 0.298 nan 8.230 nan 0.000 0.431 440 K N 0.185 120.471 120.400 -0.190 0.000 2.063 440 K HA -0.210 4.117 4.320 0.012 0.000 0.208 440 K C 2.380 178.904 176.600 -0.126 0.000 1.048 440 K CA 1.694 57.915 56.287 -0.111 0.000 0.928 440 K CB -0.073 32.389 32.500 -0.062 0.000 0.713 440 K HN 0.367 nan 8.250 nan 0.000 0.442 441 S N 0.411 116.005 115.700 -0.178 0.000 2.402 441 S HA -0.211 4.266 4.470 0.012 0.000 0.233 441 S C 1.589 176.171 174.600 -0.031 0.000 1.030 441 S CA 1.691 59.829 58.200 -0.104 0.000 1.003 441 S CB -0.542 62.606 63.200 -0.086 0.000 0.813 441 S HN 0.717 nan 8.310 nan 0.000 0.477 442 H N -2.261 116.833 119.070 0.040 0.000 3.233 442 H HA 0.546 5.111 4.556 0.015 0.000 0.263 442 H C 1.401 176.755 175.328 0.043 0.000 1.168 442 H CA -0.350 55.726 56.048 0.046 0.000 1.159 442 H CB -0.509 29.292 29.762 0.065 0.000 1.593 442 H HN 0.395 nan 8.280 nan 0.000 0.580 443 G N 0.658 109.563 108.800 0.175 0.000 2.200 443 G HA2 -0.380 3.587 3.960 0.012 0.000 0.267 443 G HA3 -0.380 3.587 3.960 0.012 0.000 0.267 443 G C 0.112 175.155 174.900 0.239 0.000 0.993 443 G CA 0.848 46.046 45.100 0.164 0.000 0.701 443 G HN 0.621 nan 8.290 nan 0.000 0.524 444 Q N -0.772 119.316 119.800 0.481 0.000 2.249 444 Q HA 0.387 4.734 4.340 0.012 0.000 0.226 444 Q C 0.810 176.908 176.000 0.164 0.000 0.983 444 Q CA -0.586 55.336 55.803 0.198 0.000 0.930 444 Q CB 0.633 29.346 28.738 -0.041 0.000 1.193 444 Q HN 0.132 nan 8.270 nan 0.000 0.508 445 D N -0.377 120.021 120.400 -0.003 0.000 2.224 445 D HA -0.063 4.584 4.640 0.012 0.000 0.205 445 D C -0.310 175.808 176.300 -0.304 0.000 0.965 445 D CA 1.400 55.267 54.000 -0.221 0.000 0.852 445 D CB 0.235 40.738 40.800 -0.494 0.000 0.947 445 D HN 0.298 nan 8.370 nan 0.000 0.494 446 Y N -0.693 119.724 120.300 0.195 0.000 2.549 446 Y HA 0.302 4.876 4.550 0.039 0.000 0.339 446 Y C 1.390 177.441 175.900 0.252 0.000 1.053 446 Y CA -0.865 57.381 58.100 0.243 0.000 1.105 446 Y CB 1.184 39.723 38.460 0.132 0.000 1.258 446 Y HN -0.363 nan 8.280 nan 0.000 0.478 447 L N 0.485 121.973 121.223 0.442 0.000 2.017 447 L HA -0.054 4.293 4.340 0.012 0.000 0.208 447 L C -0.155 176.976 176.870 0.436 0.000 1.073 447 L CA 1.096 56.176 54.840 0.399 0.000 0.745 447 L CB -0.261 41.981 42.059 0.305 0.000 0.894 447 L HN 0.305 nan 8.230 nan 0.000 0.432 448 V N -1.152 118.940 119.914 0.296 0.000 2.656 448 V HA 0.538 4.665 4.120 0.012 0.000 0.307 448 V C 0.742 176.880 176.094 0.074 0.000 1.051 448 V CA -0.288 62.118 62.300 0.177 0.000 0.893 448 V CB 1.311 33.222 31.823 0.148 0.000 0.999 448 V HN 0.394 nan 8.190 nan 0.000 0.426 449 G N 3.355 112.166 108.800 0.017 0.000 2.187 449 G HA2 -0.381 3.586 3.960 0.012 0.000 0.261 449 G HA3 -0.381 3.586 3.960 0.012 0.000 0.261 449 G C 0.652 175.553 174.900 0.001 0.000 1.000 449 G CA 1.035 46.133 45.100 -0.002 0.000 0.718 449 G HN 1.408 nan 8.290 nan 0.000 0.519 450 N N -1.712 116.993 118.700 0.008 0.000 2.693 450 N HA -0.275 4.473 4.740 0.012 0.000 0.249 450 N C 0.423 176.039 175.510 0.175 0.000 1.119 450 N CA 1.601 54.708 53.050 0.095 0.000 0.717 450 N CB -0.302 38.206 38.487 0.035 0.000 1.071 450 N HN 1.074 nan 8.380 nan 0.000 0.555 451 R N 0.159 120.680 120.500 0.035 0.000 2.774 451 R HA 0.430 4.777 4.340 0.012 0.000 0.272 451 R C -1.049 174.846 176.300 -0.674 0.000 1.000 451 R CA -0.733 55.201 56.100 -0.277 0.000 0.906 451 R CB 0.863 31.074 30.300 -0.149 0.000 1.227 451 R HN 0.084 nan 8.270 nan 0.000 0.468 452 L N 2.510 123.102 121.223 -1.051 0.000 2.455 452 L HA 0.284 4.631 4.340 0.012 0.000 0.272 452 L C -0.527 176.165 176.870 -0.297 0.000 1.174 452 L CA 1.096 55.461 54.840 -0.792 0.000 0.869 452 L CB 0.950 42.671 42.059 -0.563 0.000 1.130 452 L HN 0.881 nan 8.230 nan 0.000 0.474 453 T N 1.186 115.650 114.554 -0.150 0.000 2.804 453 T HA 0.418 4.775 4.350 0.012 0.000 0.290 453 T C 0.964 175.594 174.700 -0.118 0.000 1.099 453 T CA -0.337 61.712 62.100 -0.085 0.000 1.011 453 T CB 1.005 69.865 68.868 -0.012 0.000 1.291 453 T HN 0.717 nan 8.240 nan 0.000 0.523 454 R N 0.202 120.599 120.500 -0.171 0.000 2.127 454 R HA -0.028 4.319 4.340 0.012 0.000 0.238 454 R C 1.909 177.859 176.300 -0.582 0.000 1.134 454 R CA 1.386 57.258 56.100 -0.379 0.000 0.975 454 R CB -1.124 28.962 30.300 -0.356 0.000 0.865 454 R HN 0.359 nan 8.270 nan 0.000 0.447 455 V N 2.052 121.843 119.914 -0.204 0.000 2.667 455 V HA -0.154 3.973 4.120 0.012 0.000 0.252 455 V C 1.297 177.375 176.094 -0.026 0.000 1.065 455 V CA 1.809 64.089 62.300 -0.034 0.000 1.083 455 V CB -0.198 31.743 31.823 0.197 0.000 0.692 455 V HN 0.350 nan 8.190 nan 0.000 0.468 456 D N -0.235 120.193 120.400 0.046 0.000 2.144 456 D HA -0.124 4.523 4.640 0.012 0.000 0.200 456 D C 2.161 178.523 176.300 0.103 0.000 0.978 456 D CA 1.593 55.748 54.000 0.260 0.000 0.833 456 D CB -0.005 41.014 40.800 0.364 0.000 0.961 456 D HN 0.440 nan 8.370 nan 0.000 0.470 457 V N 1.762 121.606 119.914 -0.117 0.000 2.270 457 V HA -0.215 3.912 4.120 0.012 0.000 0.245 457 V C 2.282 178.218 176.094 -0.264 0.000 1.043 457 V CA 1.501 63.674 62.300 -0.211 0.000 1.014 457 V CB -0.646 31.052 31.823 -0.208 0.000 0.645 457 V HN 0.232 nan 8.190 nan 0.000 0.447 458 H N -0.487 118.491 119.070 -0.154 0.000 2.352 458 H HA -0.155 4.412 4.556 0.019 0.000 0.299 458 H C 2.139 177.298 175.328 -0.281 0.000 1.097 458 H CA 1.900 57.827 56.048 -0.202 0.000 1.311 458 H CB -0.514 29.172 29.762 -0.127 0.000 1.377 458 H HN 0.327 nan 8.280 nan 0.000 0.504 459 L N 0.797 121.930 121.223 -0.151 0.000 2.056 459 L HA -0.086 4.261 4.340 0.012 0.000 0.207 459 L C 2.382 179.128 176.870 -0.207 0.000 1.078 459 L CA 1.075 55.731 54.840 -0.306 0.000 0.749 459 L CB -0.884 40.869 42.059 -0.510 0.000 0.901 459 L HN 0.154 nan 8.230 nan 0.000 0.433 460 L N -0.038 121.127 121.223 -0.097 0.000 2.012 460 L HA -0.243 4.104 4.340 0.012 0.000 0.210 460 L C 2.482 179.071 176.870 -0.470 0.000 1.073 460 L CA 2.314 57.036 54.840 -0.197 0.000 0.748 460 L CB -0.951 40.922 42.059 -0.311 0.000 0.891 460 L HN 0.566 nan 8.230 nan 0.000 0.431 461 E N -0.701 119.067 120.200 -0.720 0.000 2.058 461 E HA -0.294 4.063 4.350 0.012 0.000 0.194 461 E C 2.233 178.323 176.600 -0.850 0.000 0.997 461 E CA 1.780 57.606 56.400 -0.957 0.000 0.801 461 E CB -0.354 28.786 29.700 -0.933 0.000 0.746 461 E HN 0.494 nan 8.360 nan 0.000 0.450 462 L N 1.020 121.949 121.223 -0.491 0.000 2.042 462 L HA -0.167 4.180 4.340 0.012 0.000 0.210 462 L C 2.163 178.885 176.870 -0.248 0.000 1.076 462 L CA 1.566 56.228 54.840 -0.297 0.000 0.749 462 L CB -0.413 41.521 42.059 -0.209 0.000 0.893 462 L HN 0.231 nan 8.230 nan 0.000 0.432 463 L N -1.194 119.882 121.223 -0.245 0.000 2.131 463 L HA -0.232 4.115 4.340 0.012 0.000 0.210 463 L C 2.532 179.328 176.870 -0.123 0.000 1.092 463 L CA 1.196 55.952 54.840 -0.141 0.000 0.759 463 L CB -0.590 41.415 42.059 -0.091 0.000 0.903 463 L HN 0.348 nan 8.230 nan 0.000 0.435 464 L N -1.616 119.465 121.223 -0.237 0.000 2.046 464 L HA -0.237 4.110 4.340 0.012 0.000 0.208 464 L C 2.626 179.490 176.870 -0.011 0.000 1.077 464 L CA 1.241 55.989 54.840 -0.154 0.000 0.747 464 L CB -0.668 41.249 42.059 -0.236 0.000 0.896 464 L HN 0.195 nan 8.230 nan 0.000 0.432 465 Y N -0.848 119.450 120.300 -0.003 0.000 2.314 465 Y HA -0.116 4.442 4.550 0.013 0.000 0.293 465 Y C 2.521 178.420 175.900 -0.002 0.000 1.129 465 Y CA 0.210 58.312 58.100 0.002 0.000 1.201 465 Y CB -1.208 37.246 38.460 -0.011 0.000 0.999 465 Y HN -0.113 nan 8.280 nan 0.000 0.541 466 V N 0.128 120.110 119.914 0.114 0.000 2.427 466 V HA -0.258 3.869 4.120 0.012 0.000 0.248 466 V C 2.326 178.462 176.094 0.070 0.000 1.051 466 V CA 2.056 64.399 62.300 0.071 0.000 1.048 466 V CB -0.483 31.356 31.823 0.028 0.000 0.666 466 V HN 0.367 nan 8.190 nan 0.000 0.456 467 E N 0.093 120.329 120.200 0.060 0.000 2.153 467 E HA -0.245 4.112 4.350 0.012 0.000 0.194 467 E C 2.134 178.775 176.600 0.068 0.000 0.988 467 E CA 1.374 57.809 56.400 0.058 0.000 0.811 467 E CB 0.002 29.729 29.700 0.045 0.000 0.746 467 E HN 0.710 nan 8.360 nan 0.000 0.466 468 E N 0.471 120.726 120.200 0.092 0.000 2.107 468 E HA -0.130 4.227 4.350 0.012 0.000 0.191 468 E C 2.189 178.829 176.600 0.067 0.000 0.982 468 E CA 0.464 56.917 56.400 0.088 0.000 0.809 468 E CB 0.007 29.781 29.700 0.125 0.000 0.756 468 E HN 0.310 nan 8.360 nan 0.000 0.459 469 L N 0.583 121.849 121.223 0.071 0.000 2.005 469 L HA -0.078 4.269 4.340 0.012 0.000 0.207 469 L C 0.304 177.203 176.870 0.047 0.000 1.072 469 L CA 1.257 56.129 54.840 0.053 0.000 0.744 469 L CB 0.439 42.531 42.059 0.055 0.000 0.895 469 L HN 0.084 nan 8.230 nan 0.000 0.433 470 D N -2.070 118.363 120.400 0.053 0.000 2.333 470 D HA 0.162 4.809 4.640 0.012 0.000 0.225 470 D C 0.428 176.762 176.300 0.057 0.000 1.345 470 D CA 0.371 54.401 54.000 0.050 0.000 0.971 470 D CB 1.503 42.333 40.800 0.050 0.000 1.451 470 D HN 0.153 nan 8.370 nan 0.000 0.561 471 A N 2.263 125.113 122.820 0.051 0.000 2.076 471 A HA -0.154 4.173 4.320 0.012 0.000 0.220 471 A C 1.955 179.574 177.584 0.059 0.000 1.160 471 A CA 2.045 54.114 52.037 0.053 0.000 0.653 471 A CB -0.308 18.718 19.000 0.044 0.000 0.801 471 A HN 0.583 nan 8.150 nan 0.000 0.455 472 S N -0.430 115.302 115.700 0.054 0.000 2.515 472 S HA 0.032 4.509 4.470 0.012 0.000 0.231 472 S C 1.622 176.270 174.600 0.080 0.000 0.987 472 S CA 0.952 59.185 58.200 0.054 0.000 0.936 472 S CB -0.608 62.616 63.200 0.039 0.000 0.766 472 S HN 0.479 nan 8.310 nan 0.000 0.528 473 L N 0.334 121.618 121.223 0.102 0.000 2.201 473 L HA 0.096 4.443 4.340 0.012 0.000 0.212 473 L C 2.152 179.174 176.870 0.253 0.000 1.105 473 L CA 0.912 55.846 54.840 0.157 0.000 0.775 473 L CB -0.431 41.705 42.059 0.128 0.000 0.913 473 L HN 0.351 nan 8.230 nan 0.000 0.440 474 L N -1.488 119.854 121.223 0.198 0.000 2.509 474 L HA -0.028 4.319 4.340 0.012 0.000 0.222 474 L C 2.391 179.398 176.870 0.228 0.000 1.123 474 L CA 0.260 55.255 54.840 0.259 0.000 0.856 474 L CB -0.666 41.480 42.059 0.145 0.000 0.985 474 L HN 0.183 nan 8.230 nan 0.000 0.456 475 T N 0.739 115.362 114.554 0.115 0.000 2.665 475 T HA -0.121 4.236 4.350 0.012 0.000 0.268 475 T C -0.689 173.973 174.700 -0.064 0.000 1.035 475 T CA 1.400 63.517 62.100 0.028 0.000 1.151 475 T CB -1.180 67.690 68.868 0.003 0.000 0.862 475 T HN 0.244 nan 8.240 nan 0.000 0.438 476 P HA 0.144 nan 4.420 nan 0.000 0.252 476 P C -0.496 176.307 177.300 -0.829 0.000 1.265 476 P CA 0.440 63.214 63.100 -0.543 0.000 0.775 476 P CB -0.482 30.793 31.700 -0.709 0.000 1.128 477 F N 0.470 120.424 119.950 0.008 0.000 2.564 477 F HA 0.318 4.853 4.527 0.013 0.000 0.368 477 F C -1.411 174.395 175.800 0.010 0.000 1.127 477 F CA -2.502 55.502 58.000 0.006 0.000 1.170 477 F CB 1.293 40.299 39.000 0.011 0.000 1.397 477 F HN -0.145 nan 8.300 nan 0.000 0.493 478 P HA -0.173 nan 4.420 nan 0.000 0.215 478 P C 1.695 179.050 177.300 0.090 0.000 1.157 478 P CA 1.483 64.626 63.100 0.071 0.000 0.863 478 P CB 0.650 32.367 31.700 0.029 0.000 0.787 479 L N -1.045 120.235 121.223 0.094 0.000 2.042 479 L HA -0.150 4.197 4.340 0.012 0.000 0.210 479 L C 2.930 179.869 176.870 0.115 0.000 1.076 479 L CA 1.290 56.181 54.840 0.085 0.000 0.749 479 L CB -0.958 41.133 42.059 0.054 0.000 0.893 479 L HN -0.084 nan 8.230 nan 0.000 0.432 480 L N -0.506 120.791 121.223 0.123 0.000 2.093 480 L HA -0.200 4.147 4.340 0.012 0.000 0.208 480 L C 2.664 179.632 176.870 0.164 0.000 1.085 480 L CA 1.234 56.140 54.840 0.110 0.000 0.755 480 L CB -0.372 41.718 42.059 0.051 0.000 0.904 480 L HN 0.221 nan 8.230 nan 0.000 0.435 481 K N -0.056 120.427 120.400 0.139 0.000 2.057 481 K HA -0.155 4.172 4.320 0.012 0.000 0.207 481 K C 2.206 178.858 176.600 0.087 0.000 1.049 481 K CA 1.410 57.760 56.287 0.105 0.000 0.931 481 K CB -0.193 32.357 32.500 0.084 0.000 0.714 481 K HN 0.279 nan 8.250 nan 0.000 0.440 482 A N 0.909 123.782 122.820 0.088 0.000 1.898 482 A HA -0.165 4.162 4.320 0.012 0.000 0.216 482 A C 1.967 179.581 177.584 0.051 0.000 1.181 482 A CA 1.074 53.143 52.037 0.055 0.000 0.620 482 A CB -0.669 18.360 19.000 0.049 0.000 0.819 482 A HN 0.391 nan 8.150 nan 0.000 0.442 483 F N 0.874 120.802 119.950 -0.038 0.000 2.095 483 F HA -0.201 4.332 4.527 0.010 0.000 0.298 483 F C 2.171 177.935 175.800 -0.061 0.000 1.104 483 F CA 2.376 60.339 58.000 -0.061 0.000 1.232 483 F CB -0.200 38.766 39.000 -0.058 0.000 0.987 483 F HN 0.210 nan 8.300 nan 0.000 0.475 484 K N 0.051 120.488 120.400 0.061 0.000 2.044 484 K HA -0.189 4.139 4.320 0.012 0.000 0.210 484 K C 2.235 178.755 176.600 -0.134 0.000 1.049 484 K CA 1.955 58.213 56.287 -0.048 0.000 0.927 484 K CB -0.401 32.130 32.500 0.051 0.000 0.713 484 K HN 0.312 nan 8.250 nan 0.000 0.443 485 S N 0.512 116.164 115.700 -0.079 0.000 2.356 485 S HA -0.113 4.364 4.470 0.012 0.000 0.223 485 S C 1.865 176.395 174.600 -0.116 0.000 1.032 485 S CA 1.231 59.388 58.200 -0.071 0.000 1.005 485 S CB -0.244 62.934 63.200 -0.036 0.000 0.867 485 S HN 0.351 nan 8.310 nan 0.000 0.449 486 R N 0.613 121.008 120.500 -0.175 0.000 2.070 486 R HA -0.029 4.318 4.340 0.012 0.000 0.233 486 R C 2.188 178.352 176.300 -0.226 0.000 1.137 486 R CA 1.315 57.295 56.100 -0.200 0.000 0.945 486 R CB -0.566 29.581 30.300 -0.256 0.000 0.845 486 R HN 0.332 nan 8.270 nan 0.000 0.430 487 I N 0.927 121.261 120.570 -0.393 0.000 2.286 487 I HA -0.209 3.968 4.170 0.012 0.000 0.248 487 I C 2.168 178.206 176.117 -0.131 0.000 1.115 487 I CA 1.374 62.490 61.300 -0.307 0.000 1.392 487 I CB -1.221 36.453 38.000 -0.542 0.000 1.065 487 I HN 0.071 nan 8.210 nan 0.000 0.418 488 S N 0.784 116.411 115.700 -0.121 0.000 2.419 488 S HA -0.126 4.351 4.470 0.012 0.000 0.235 488 S C 2.086 176.693 174.600 0.011 0.000 1.019 488 S CA 1.371 59.563 58.200 -0.014 0.000 0.982 488 S CB -0.146 63.046 63.200 -0.014 0.000 0.789 488 S HN 0.442 nan 8.310 nan 0.000 0.490 489 S N 0.852 116.539 115.700 -0.021 0.000 2.527 489 S HA 0.218 4.695 4.470 0.012 0.000 0.222 489 S C 0.593 175.199 174.600 0.011 0.000 0.985 489 S CA 0.042 58.239 58.200 -0.005 0.000 0.921 489 S CB -0.189 62.998 63.200 -0.021 0.000 0.772 489 S HN 0.387 nan 8.310 nan 0.000 0.529 490 L N 2.249 123.482 121.223 0.017 0.000 2.525 490 L HA 0.053 4.400 4.340 0.012 0.000 0.278 490 L C -1.418 175.476 176.870 0.040 0.000 1.218 490 L CA -1.276 53.584 54.840 0.033 0.000 0.878 490 L CB 0.123 42.209 42.059 0.045 0.000 1.127 490 L HN -0.000 nan 8.230 nan 0.000 0.492 491 P HA -0.170 nan 4.420 nan 0.000 0.215 491 P C 0.913 178.232 177.300 0.032 0.000 1.163 491 P CA 1.313 64.428 63.100 0.025 0.000 0.894 491 P CB 0.142 31.850 31.700 0.013 0.000 0.791 492 N N -1.032 117.684 118.700 0.027 0.000 2.166 492 N HA -0.094 4.653 4.740 0.012 0.000 0.186 492 N C 1.716 177.270 175.510 0.074 0.000 1.019 492 N CA 0.945 54.009 53.050 0.024 0.000 0.856 492 N CB -1.097 37.386 38.487 -0.006 0.000 0.993 492 N HN 0.018 nan 8.380 nan 0.000 0.426 493 V N 1.380 121.366 119.914 0.121 0.000 2.307 493 V HA -0.172 3.955 4.120 0.012 0.000 0.245 493 V C 2.430 178.651 176.094 0.211 0.000 1.045 493 V CA 1.385 63.831 62.300 0.245 0.000 1.024 493 V CB -0.468 31.504 31.823 0.248 0.000 0.651 493 V HN 0.302 nan 8.190 nan 0.000 0.449 494 K N 0.482 120.958 120.400 0.126 0.000 2.074 494 K HA -0.316 4.011 4.320 0.012 0.000 0.209 494 K C 2.224 178.866 176.600 0.070 0.000 1.048 494 K CA 2.144 58.483 56.287 0.087 0.000 0.926 494 K CB -0.151 32.379 32.500 0.050 0.000 0.713 494 K HN 0.276 nan 8.250 nan 0.000 0.444 495 K N 0.211 120.651 120.400 0.066 0.000 2.063 495 K HA -0.165 4.162 4.320 0.012 0.000 0.208 495 K C 1.788 178.428 176.600 0.067 0.000 1.048 495 K CA 1.521 57.836 56.287 0.047 0.000 0.928 495 K CB -0.491 32.030 32.500 0.035 0.000 0.713 495 K HN 0.191 nan 8.250 nan 0.000 0.442 496 F N 0.468 120.348 119.950 -0.116 0.000 2.325 496 F HA 0.103 4.643 4.527 0.021 0.000 0.299 496 F C 1.405 177.077 175.800 -0.213 0.000 1.090 496 F CA 0.873 58.730 58.000 -0.239 0.000 1.392 496 F CB 0.081 38.811 39.000 -0.451 0.000 1.053 496 F HN -0.026 nan 8.300 nan 0.000 0.521 497 L N -0.449 120.749 121.223 -0.041 0.000 2.313 497 L HA -0.046 4.301 4.340 0.012 0.000 0.214 497 L C 1.006 177.832 176.870 -0.073 0.000 1.119 497 L CA 0.320 55.133 54.840 -0.046 0.000 0.809 497 L CB -0.508 41.616 42.059 0.108 0.000 0.933 497 L HN 0.032 nan 8.230 nan 0.000 0.449 498 Q N 1.196 120.961 119.800 -0.059 0.000 2.394 498 Q HA 0.134 4.481 4.340 0.012 0.000 0.248 498 Q C -1.972 173.979 176.000 -0.082 0.000 0.992 498 Q CA -1.840 53.932 55.803 -0.050 0.000 0.888 498 Q CB 0.367 29.088 28.738 -0.029 0.000 1.257 498 Q HN -0.001 nan 8.270 nan 0.000 0.462 499 P HA -0.079 nan 4.420 nan 0.000 0.268 499 P C 0.356 177.617 177.300 -0.064 0.000 1.208 499 P CA 0.737 63.799 63.100 -0.063 0.000 0.777 499 P CB 0.559 32.235 31.700 -0.039 0.000 0.875 500 G N 0.679 109.439 108.800 -0.067 0.000 2.199 500 G HA2 -0.254 3.713 3.960 0.012 0.000 0.254 500 G HA3 -0.254 3.713 3.960 0.012 0.000 0.254 500 G C 0.422 175.280 174.900 -0.069 0.000 0.982 500 G CA 0.418 45.485 45.100 -0.055 0.000 0.632 500 G HN 0.932 nan 8.290 nan 0.000 0.529 501 S N -0.526 115.105 115.700 -0.114 0.000 2.641 501 S HA 0.488 4.965 4.470 0.012 0.000 0.261 501 S C 1.002 175.529 174.600 -0.121 0.000 1.257 501 S CA 0.564 58.685 58.200 -0.131 0.000 0.983 501 S CB 1.028 64.080 63.200 -0.246 0.000 0.990 501 S HN 0.375 nan 8.310 nan 0.000 0.572 502 Q N -0.467 119.313 119.800 -0.033 0.000 2.415 502 Q HA 0.137 4.484 4.340 0.012 0.000 0.206 502 Q C 0.589 176.622 176.000 0.055 0.000 0.946 502 Q CA -0.047 55.819 55.803 0.106 0.000 0.951 502 Q CB -0.016 28.860 28.738 0.230 0.000 1.026 502 Q HN 0.538 nan 8.270 nan 0.000 0.510 503 R N 1.634 121.852 120.500 -0.470 0.000 2.623 503 R HA 0.014 4.362 4.340 0.012 0.000 0.271 503 R C -0.491 175.689 176.300 -0.200 0.000 1.043 503 R CA 0.321 55.992 56.100 -0.714 0.000 1.083 503 R CB 0.519 30.021 30.300 -1.330 0.000 0.974 503 R HN -0.205 nan 8.270 nan 0.000 0.436 504 K N 5.002 125.387 120.400 -0.024 0.000 2.118 504 K HA 0.444 4.772 4.320 0.012 0.000 0.254 504 K C -2.273 174.361 176.600 0.057 0.000 0.961 504 K CA -1.880 54.434 56.287 0.045 0.000 0.876 504 K CB 1.712 34.282 32.500 0.117 0.000 1.077 504 K HN 0.562 nan 8.250 nan 0.000 0.440 505 P HA 0.427 nan 4.420 nan 0.000 0.287 505 P C -2.661 174.662 177.300 0.037 0.000 1.296 505 P CA -1.827 61.298 63.100 0.042 0.000 0.811 505 P CB 0.041 31.750 31.700 0.015 0.000 1.211 506 P HA 0.302 nan 4.420 nan 0.000 0.276 506 P C -0.649 176.646 177.300 -0.010 0.000 1.252 506 P CA -0.253 62.843 63.100 -0.007 0.000 0.802 506 P CB 0.275 31.973 31.700 -0.004 0.000 1.035 507 L N 2.107 123.315 121.223 -0.024 0.000 2.325 507 L HA 0.338 4.686 4.340 0.012 0.000 0.279 507 L C 0.343 177.201 176.870 -0.020 0.000 1.054 507 L CA -0.142 54.686 54.840 -0.021 0.000 0.804 507 L CB 0.558 42.599 42.059 -0.030 0.000 1.200 507 L HN 0.434 nan 8.230 nan 0.000 0.436 508 D N 1.949 122.341 120.400 -0.013 0.000 2.451 508 D HA 0.402 5.049 4.640 0.012 0.000 0.259 508 D C 0.970 177.263 176.300 -0.011 0.000 1.201 508 D CA 0.054 54.048 54.000 -0.010 0.000 1.028 508 D CB 0.618 41.415 40.800 -0.005 0.000 1.095 508 D HN 0.521 nan 8.370 nan 0.000 0.539 509 A N 0.011 122.826 122.820 -0.008 0.000 1.865 509 A HA -0.258 4.069 4.320 0.012 0.000 0.217 509 A C 2.017 179.599 177.584 -0.004 0.000 1.191 509 A CA 2.237 54.270 52.037 -0.007 0.000 0.623 509 A CB -1.020 17.977 19.000 -0.004 0.000 0.826 509 A HN 0.685 nan 8.150 nan 0.000 0.444 510 K N -0.607 119.792 120.400 -0.002 0.000 2.032 510 K HA -0.244 4.083 4.320 0.012 0.000 0.209 510 K C 2.333 178.934 176.600 0.002 0.000 1.048 510 K CA 1.925 58.212 56.287 -0.000 0.000 0.927 510 K CB -0.225 32.274 32.500 -0.001 0.000 0.712 510 K HN 0.684 nan 8.250 nan 0.000 0.441 511 Q N 0.241 120.041 119.800 -0.000 0.000 2.050 511 Q HA -0.144 4.203 4.340 0.012 0.000 0.202 511 Q C 2.207 178.211 176.000 0.007 0.000 0.980 511 Q CA 1.765 57.569 55.803 0.003 0.000 0.840 511 Q CB -0.151 28.585 28.738 -0.003 0.000 0.898 511 Q HN 0.371 nan 8.270 nan 0.000 0.424 512 I N 0.696 121.263 120.570 -0.005 0.000 2.179 512 I HA -0.272 3.905 4.170 0.012 0.000 0.242 512 I C 2.511 178.639 176.117 0.018 0.000 1.088 512 I CA 1.233 62.526 61.300 -0.011 0.000 1.357 512 I CB -0.285 37.697 38.000 -0.030 0.000 1.051 512 I HN 0.214 nan 8.210 nan 0.000 0.409 513 E N 1.695 121.904 120.200 0.015 0.000 2.058 513 E HA -0.251 4.106 4.350 0.012 0.000 0.194 513 E C 1.932 178.550 176.600 0.031 0.000 0.997 513 E CA 1.748 58.161 56.400 0.023 0.000 0.801 513 E CB -0.193 29.514 29.700 0.011 0.000 0.746 513 E HN 0.467 nan 8.360 nan 0.000 0.450 514 E N -0.370 119.844 120.200 0.024 0.000 2.204 514 E HA -0.085 4.272 4.350 0.012 0.000 0.194 514 E C 1.910 178.532 176.600 0.037 0.000 0.989 514 E CA 0.805 57.216 56.400 0.017 0.000 0.824 514 E CB -0.115 29.589 29.700 0.006 0.000 0.756 514 E HN 0.401 nan 8.360 nan 0.000 0.477 515 A N 1.334 124.205 122.820 0.085 0.000 1.970 515 A HA -0.080 4.247 4.320 0.012 0.000 0.216 515 A C 1.987 179.746 177.584 0.290 0.000 1.170 515 A CA 0.568 52.721 52.037 0.193 0.000 0.645 515 A CB -0.150 18.959 19.000 0.182 0.000 0.816 515 A HN 0.048 nan 8.150 nan 0.000 0.447 516 R N -0.323 120.313 120.500 0.227 0.000 2.120 516 R HA -0.083 4.264 4.340 0.012 0.000 0.234 516 R C 2.149 178.509 176.300 0.101 0.000 1.123 516 R CA 1.526 57.780 56.100 0.258 0.000 0.975 516 R CB -0.173 30.229 30.300 0.171 0.000 0.866 516 R HN 0.526 nan 8.270 nan 0.000 0.446 517 K N 0.662 121.088 120.400 0.044 0.000 2.211 517 K HA 0.006 4.333 4.320 0.012 0.000 0.201 517 K C 1.731 178.275 176.600 -0.094 0.000 1.052 517 K CA 0.444 56.719 56.287 -0.021 0.000 0.973 517 K CB 0.430 32.918 32.500 -0.020 0.000 0.766 517 K HN -0.041 nan 8.250 nan 0.000 0.466 518 V N 1.331 121.160 119.914 -0.141 0.000 2.809 518 V HA -0.111 4.016 4.120 0.012 0.000 0.256 518 V C 1.091 176.818 176.094 -0.611 0.000 1.080 518 V CA 1.339 63.417 62.300 -0.370 0.000 1.102 518 V CB -0.453 31.085 31.823 -0.474 0.000 0.705 518 V HN 0.134 nan 8.190 nan 0.000 0.475 519 F N -1.051 118.772 119.950 -0.212 0.000 3.103 519 F HA 0.559 5.093 4.527 0.013 0.000 0.165 519 F C 0.679 176.242 175.800 -0.394 0.000 1.556 519 F CA -0.743 57.036 58.000 -0.368 0.000 0.907 519 F CB 0.365 38.933 39.000 -0.721 0.000 1.988 519 F HN -0.415 nan 8.300 nan 0.000 0.364 520 K N 0.941 121.093 120.400 -0.414 0.000 3.050 520 K HA 0.300 4.628 4.320 0.012 0.000 0.185 520 K C -1.805 174.605 176.600 -0.317 0.000 1.147 520 K CA 0.020 56.140 56.287 -0.279 0.000 0.916 520 K CB 0.758 33.165 32.500 -0.156 0.000 1.119 520 K HN 0.157 nan 8.250 nan 0.000 0.605 521 F N 0.000 119.966 119.950 0.027 0.000 2.286 521 F HA 0.000 4.534 4.527 0.012 0.000 0.279 521 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 521 F CB 0.000 38.966 39.000 -0.057 0.000 1.145 521 F HN 0.000 nan 8.300 nan 0.000 0.574