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 3jwj_1_B DATA FIRST_RESID 262 DATA SEQUENCE ISLNQQRMNG VVAALKQSNA RRVIDLGCGQ GNLLKILLKD SFFEQITGVD DATA SEQUENCE VSYRSLEIAQ ERLDRLRLPR NQWERLQLIQ GALTYQDKRF HGYDAATVIE DATA SEQUENCE VIEHLDLSRL GAFERVLFEF AQPKIVIVTT PNIEYNVKFA XXXXXXXXXX DATA SEQUENCE XHRFEWTRSQ FQNWANKITE RFAYNVQFQP IGEADPEVGS PTQMAVFIHR 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 262 I HA 0.000 nan 4.170 nan 0.000 0.288 262 I C 0.000 176.109 176.117 -0.013 0.000 1.063 262 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 262 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 263 S N 4.578 120.271 115.700 -0.012 0.000 2.633 263 S HA 0.338 4.807 4.470 -0.003 0.000 0.257 263 S C 0.846 175.434 174.600 -0.021 0.000 1.265 263 S CA -0.482 57.710 58.200 -0.014 0.000 0.980 263 S CB 1.294 64.488 63.200 -0.010 0.000 1.017 263 S HN 0.613 nan 8.310 nan 0.000 0.577 264 L N 1.330 122.539 121.223 -0.023 0.000 1.973 264 L HA -0.054 4.285 4.340 -0.003 0.000 0.208 264 L C 2.430 179.278 176.870 -0.036 0.000 1.073 264 L CA 2.245 57.063 54.840 -0.037 0.000 0.746 264 L CB -1.469 40.571 42.059 -0.032 0.000 0.891 264 L HN 0.930 nan 8.230 nan 0.000 0.433 265 N N -0.649 118.035 118.700 -0.028 0.000 2.137 265 N HA -0.311 4.427 4.740 -0.003 0.000 0.190 265 N C 1.921 177.415 175.510 -0.027 0.000 1.017 265 N CA 1.918 54.951 53.050 -0.029 0.000 0.859 265 N CB -0.124 38.349 38.487 -0.023 0.000 1.002 265 N HN 0.550 nan 8.380 nan 0.000 0.428 266 Q N 0.971 120.758 119.800 -0.022 0.000 2.046 266 Q HA -0.054 4.284 4.340 -0.003 0.000 0.200 266 Q C 2.084 178.073 176.000 -0.019 0.000 0.975 266 Q CA 1.627 57.420 55.803 -0.018 0.000 0.836 266 Q CB -0.427 28.303 28.738 -0.013 0.000 0.896 266 Q HN 0.469 nan 8.270 nan 0.000 0.428 267 Q N -0.544 119.242 119.800 -0.024 0.000 2.170 267 Q HA -0.166 4.172 4.340 -0.003 0.000 0.203 267 Q C 2.111 178.095 176.000 -0.027 0.000 0.976 267 Q CA 1.337 57.125 55.803 -0.026 0.000 0.858 267 Q CB -0.088 28.629 28.738 -0.034 0.000 0.907 267 Q HN 0.302 nan 8.270 nan 0.000 0.433 268 R N -0.166 120.314 120.500 -0.033 0.000 2.075 268 R HA -0.127 4.211 4.340 -0.003 0.000 0.232 268 R C 2.112 178.398 176.300 -0.023 0.000 1.126 268 R CA 1.264 57.344 56.100 -0.034 0.000 0.963 268 R CB 0.060 30.333 30.300 -0.045 0.000 0.858 268 R HN 0.196 nan 8.270 nan 0.000 0.435 269 M N 0.974 120.560 119.600 -0.023 0.000 2.067 269 M HA -0.155 4.323 4.480 -0.003 0.000 0.260 269 M C 1.789 178.084 176.300 -0.009 0.000 1.069 269 M CA 1.515 56.803 55.300 -0.020 0.000 1.117 269 M CB -1.440 31.148 32.600 -0.021 0.000 1.334 269 M HN 0.153 nan 8.290 nan 0.000 0.407 270 N N 0.795 119.491 118.700 -0.006 0.000 2.061 270 N HA -0.135 4.603 4.740 -0.003 0.000 0.193 270 N C 1.872 177.384 175.510 0.003 0.000 1.030 270 N CA 1.956 55.006 53.050 -0.000 0.000 0.856 270 N CB -0.943 37.541 38.487 -0.004 0.000 1.023 270 N HN 0.515 nan 8.380 nan 0.000 0.424 271 G N 0.756 109.555 108.800 -0.000 0.000 2.418 271 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.217 271 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.217 271 G C 1.781 176.691 174.900 0.018 0.000 1.158 271 G CA 0.797 45.900 45.100 0.006 0.000 0.771 271 G HN 0.220 nan 8.290 nan 0.000 0.545 272 V N 0.363 120.286 119.914 0.015 0.000 2.307 272 V HA -0.146 3.972 4.120 -0.003 0.000 0.245 272 V C 3.027 179.149 176.094 0.045 0.000 1.045 272 V CA 1.413 63.729 62.300 0.027 0.000 1.024 272 V CB -0.243 31.584 31.823 0.007 0.000 0.651 272 V HN 0.246 nan 8.190 nan 0.000 0.449 273 V N 0.357 120.295 119.914 0.041 0.000 2.343 273 V HA -0.266 3.852 4.120 -0.003 0.000 0.247 273 V C 2.711 178.848 176.094 0.072 0.000 1.051 273 V CA 2.047 64.404 62.300 0.094 0.000 1.036 273 V CB -1.146 30.730 31.823 0.089 0.000 0.654 273 V HN 0.561 nan 8.190 nan 0.000 0.451 274 A N 0.006 122.839 122.820 0.023 0.000 1.908 274 A HA -0.151 4.168 4.320 -0.003 0.000 0.218 274 A C 2.442 180.026 177.584 0.000 0.000 1.181 274 A CA 2.217 54.246 52.037 -0.013 0.000 0.627 274 A CB -0.833 18.160 19.000 -0.010 0.000 0.818 274 A HN 0.580 nan 8.150 nan 0.000 0.445 275 A N -0.253 122.586 122.820 0.032 0.000 1.877 275 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 275 A C 2.184 179.816 177.584 0.080 0.000 1.186 275 A CA 1.532 53.599 52.037 0.050 0.000 0.620 275 A CB -0.685 18.350 19.000 0.059 0.000 0.822 275 A HN 0.479 nan 8.150 nan 0.000 0.443 276 L N -0.682 120.615 121.223 0.124 0.000 2.043 276 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 276 L C 2.604 179.585 176.870 0.185 0.000 1.075 276 L CA 2.003 56.974 54.840 0.218 0.000 0.752 276 L CB -0.405 41.883 42.059 0.381 0.000 0.891 276 L HN 0.417 nan 8.230 nan 0.000 0.432 277 K N -0.842 119.554 120.400 -0.006 0.000 2.155 277 K HA -0.163 4.155 4.320 -0.003 0.000 0.203 277 K C 2.048 178.618 176.600 -0.051 0.000 1.052 277 K CA 0.605 56.748 56.287 -0.240 0.000 0.948 277 K CB -0.122 32.004 32.500 -0.623 0.000 0.728 277 K HN 0.294 nan 8.250 nan 0.000 0.448 278 Q N 0.549 120.341 119.800 -0.015 0.000 2.364 278 Q HA -0.063 4.275 4.340 -0.003 0.000 0.209 278 Q C 0.750 176.781 176.000 0.052 0.000 0.977 278 Q CA 1.095 56.906 55.803 0.013 0.000 0.885 278 Q CB 0.217 28.964 28.738 0.015 0.000 0.941 278 Q HN 0.144 nan 8.270 nan 0.000 0.464 279 S N 0.580 116.333 115.700 0.089 0.000 2.578 279 S HA 0.042 4.510 4.470 -0.003 0.000 0.231 279 S C 0.089 174.773 174.600 0.140 0.000 0.994 279 S CA -0.159 58.105 58.200 0.107 0.000 0.956 279 S CB 0.142 63.413 63.200 0.120 0.000 0.870 279 S HN 0.494 nan 8.310 nan 0.000 0.494 280 N N 2.187 121.004 118.700 0.195 0.000 2.705 280 N HA -0.221 4.517 4.740 -0.003 0.000 0.255 280 N C -0.366 175.272 175.510 0.214 0.000 1.008 280 N CA 0.711 53.931 53.050 0.283 0.000 0.742 280 N CB -1.086 37.491 38.487 0.151 0.000 0.906 280 N HN 0.467 nan 8.380 nan 0.000 0.541 281 A N 1.291 124.291 122.820 0.300 0.000 2.391 281 A HA 0.409 4.727 4.320 -0.003 0.000 0.316 281 A C 1.340 179.073 177.584 0.248 0.000 1.381 281 A CA -0.602 51.579 52.037 0.240 0.000 0.998 281 A CB 0.452 19.614 19.000 0.271 0.000 1.147 281 A HN 0.397 nan 8.150 nan 0.000 0.545 282 R N 1.698 122.206 120.500 0.013 0.000 2.080 282 R HA 0.032 4.370 4.340 -0.003 0.000 0.222 282 R C 0.093 176.469 176.300 0.127 0.000 1.107 282 R CA 0.806 56.831 56.100 -0.125 0.000 0.980 282 R CB -0.029 30.116 30.300 -0.258 0.000 0.879 282 R HN 0.642 nan 8.270 nan 0.000 0.439 283 R N 1.599 122.176 120.500 0.128 0.000 2.198 283 R HA 0.330 4.668 4.340 -0.003 0.000 0.339 283 R C -0.827 175.677 176.300 0.340 0.000 1.020 283 R CA -0.237 55.983 56.100 0.201 0.000 0.864 283 R CB 1.590 31.918 30.300 0.048 0.000 1.105 283 R HN -0.153 nan 8.270 nan 0.000 0.463 284 V N 5.276 125.374 119.914 0.307 0.000 2.513 284 V HA 0.441 4.559 4.120 -0.003 0.000 0.299 284 V C -0.079 175.975 176.094 -0.068 0.000 1.035 284 V CA -0.859 61.529 62.300 0.146 0.000 0.889 284 V CB 2.091 33.939 31.823 0.041 0.000 0.988 284 V HN 0.667 nan 8.190 nan 0.000 0.440 285 I N 3.135 123.524 120.570 -0.302 0.000 2.410 285 I HA 0.495 4.663 4.170 -0.003 0.000 0.286 285 I C -1.015 174.894 176.117 -0.346 0.000 1.009 285 I CA -0.371 60.577 61.300 -0.586 0.000 1.111 285 I CB 1.517 38.796 38.000 -1.202 0.000 1.262 285 I HN 0.699 nan 8.210 nan 0.000 0.443 286 D N 8.064 128.298 120.400 -0.277 0.000 2.396 286 D HA 0.310 4.948 4.640 -0.003 0.000 0.225 286 D C -0.754 175.415 176.300 -0.218 0.000 1.121 286 D CA -0.137 53.740 54.000 -0.204 0.000 0.853 286 D CB 0.838 41.542 40.800 -0.160 0.000 1.043 286 D HN 0.445 nan 8.370 nan 0.000 0.500 287 L N 3.936 125.035 121.223 -0.208 0.000 2.315 287 L HA 0.456 4.794 4.340 -0.003 0.000 0.283 287 L C 1.249 178.038 176.870 -0.136 0.000 1.089 287 L CA -0.444 54.275 54.840 -0.202 0.000 0.833 287 L CB 0.980 42.950 42.059 -0.150 0.000 1.170 287 L HN 0.755 nan 8.230 nan 0.000 0.442 288 G N 2.243 110.956 108.800 -0.144 0.000 2.401 288 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.283 288 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.283 288 G C 0.724 175.555 174.900 -0.116 0.000 1.117 288 G CA -0.016 45.007 45.100 -0.130 0.000 1.051 288 G HN 0.954 nan 8.290 nan 0.000 0.510 289 C N -0.778 118.455 119.300 -0.113 0.000 2.457 289 C HA 0.526 4.984 4.460 -0.003 0.000 0.278 289 C C 2.643 177.583 174.990 -0.084 0.000 1.309 289 C CA 1.138 60.097 59.018 -0.098 0.000 1.735 289 C CB -1.071 26.611 27.740 -0.097 0.000 1.992 289 C HN 2.588 nan 8.230 nan 0.000 0.493 290 G N 0.383 109.133 108.800 -0.083 0.000 2.523 290 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.271 290 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.271 290 G C 0.576 175.443 174.900 -0.055 0.000 1.146 290 G CA 0.647 45.702 45.100 -0.074 0.000 0.961 290 G HN 0.526 nan 8.290 nan 0.000 0.549 291 Q N 1.581 121.352 119.800 -0.048 0.000 2.436 291 Q HA 0.286 4.624 4.340 -0.003 0.000 0.209 291 Q C 1.907 177.891 176.000 -0.027 0.000 0.965 291 Q CA 1.324 57.108 55.803 -0.031 0.000 0.910 291 Q CB -0.158 28.564 28.738 -0.028 0.000 0.980 291 Q HN 2.177 nan 8.270 nan 0.000 0.491 292 G N 0.962 109.739 108.800 -0.039 0.000 2.142 292 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.225 292 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.225 292 G C 0.399 175.277 174.900 -0.037 0.000 1.015 292 G CA 0.276 45.352 45.100 -0.039 0.000 0.716 292 G HN 0.277 nan 8.290 nan 0.000 0.508 293 N N -0.138 118.538 118.700 -0.040 0.000 2.069 293 N HA -0.100 4.638 4.740 -0.003 0.000 0.191 293 N C 2.223 177.707 175.510 -0.044 0.000 1.031 293 N CA 1.554 54.583 53.050 -0.035 0.000 0.852 293 N CB -0.219 38.247 38.487 -0.035 0.000 1.018 293 N HN 0.543 nan 8.380 nan 0.000 0.423 294 L N 1.667 122.854 121.223 -0.060 0.000 2.056 294 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 294 L C 2.131 178.943 176.870 -0.097 0.000 1.078 294 L CA 1.122 55.915 54.840 -0.078 0.000 0.749 294 L CB -0.720 41.285 42.059 -0.090 0.000 0.901 294 L HN 0.084 nan 8.230 nan 0.000 0.433 295 L N -0.290 120.879 121.223 -0.089 0.000 2.043 295 L HA -0.293 4.045 4.340 -0.003 0.000 0.212 295 L C 2.650 179.483 176.870 -0.061 0.000 1.075 295 L CA 1.949 56.735 54.840 -0.090 0.000 0.752 295 L CB -0.805 41.213 42.059 -0.069 0.000 0.891 295 L HN 0.356 nan 8.230 nan 0.000 0.432 296 K N 0.985 121.365 120.400 -0.034 0.000 2.032 296 K HA -0.197 4.122 4.320 -0.003 0.000 0.209 296 K C 2.091 178.689 176.600 -0.004 0.000 1.048 296 K CA 1.560 57.844 56.287 -0.005 0.000 0.927 296 K CB -0.140 32.361 32.500 0.001 0.000 0.712 296 K HN 0.226 nan 8.250 nan 0.000 0.441 297 I N 1.163 121.718 120.570 -0.025 0.000 2.286 297 I HA -0.291 3.877 4.170 -0.003 0.000 0.248 297 I C 2.122 178.230 176.117 -0.015 0.000 1.115 297 I CA 1.075 62.367 61.300 -0.013 0.000 1.392 297 I CB -0.172 37.811 38.000 -0.029 0.000 1.065 297 I HN 0.211 nan 8.210 nan 0.000 0.418 298 L N -0.166 120.988 121.223 -0.115 0.000 2.109 298 L HA -0.168 4.171 4.340 -0.003 0.000 0.207 298 L C 2.512 179.397 176.870 0.024 0.000 1.086 298 L CA 0.917 55.627 54.840 -0.216 0.000 0.760 298 L CB -0.450 41.303 42.059 -0.510 0.000 0.910 298 L HN 0.271 nan 8.230 nan 0.000 0.437 299 L N 0.163 121.399 121.223 0.021 0.000 2.079 299 L HA -0.226 4.112 4.340 -0.003 0.000 0.210 299 L C 2.324 179.266 176.870 0.119 0.000 1.081 299 L CA 1.549 56.436 54.840 0.077 0.000 0.752 299 L CB -0.251 41.849 42.059 0.070 0.000 0.896 299 L HN 0.291 nan 8.230 nan 0.000 0.433 300 K N -0.898 119.566 120.400 0.107 0.000 2.555 300 K HA -0.060 4.258 4.320 -0.003 0.000 0.193 300 K C 0.121 176.809 176.600 0.146 0.000 1.032 300 K CA 0.133 56.486 56.287 0.111 0.000 1.004 300 K CB 0.000 32.550 32.500 0.082 0.000 0.804 300 K HN 0.162 nan 8.250 nan 0.000 0.496 301 D N 0.062 120.596 120.400 0.223 0.000 2.344 301 D HA 0.043 4.681 4.640 -0.003 0.000 0.239 301 D C 0.772 177.243 176.300 0.286 0.000 1.064 301 D CA -0.137 54.034 54.000 0.284 0.000 0.829 301 D CB 1.670 42.745 40.800 0.458 0.000 1.129 301 D HN -0.002 nan 8.370 nan 0.000 0.506 302 S N 3.390 119.196 115.700 0.177 0.000 2.423 302 S HA -0.184 4.284 4.470 -0.003 0.000 0.231 302 S C 1.980 176.625 174.600 0.074 0.000 1.014 302 S CA 0.196 58.467 58.200 0.119 0.000 0.965 302 S CB -0.479 62.768 63.200 0.078 0.000 0.785 302 S HN 0.578 nan 8.310 nan 0.000 0.495 303 F N 2.646 122.528 119.950 -0.114 0.000 2.063 303 F HA 0.024 4.549 4.527 -0.003 0.000 0.298 303 F C 0.396 175.969 175.800 -0.378 0.000 1.109 303 F CA 0.675 58.478 58.000 -0.327 0.000 1.212 303 F CB -0.623 38.016 39.000 -0.601 0.000 0.973 303 F HN 0.124 nan 8.300 nan 0.000 0.480 304 F N 1.405 121.405 119.950 0.084 0.000 2.538 304 F HA 0.150 4.675 4.527 -0.003 0.000 0.371 304 F C 1.425 177.184 175.800 -0.068 0.000 1.087 304 F CA 0.130 58.120 58.000 -0.018 0.000 1.250 304 F CB 0.414 39.487 39.000 0.122 0.000 1.110 304 F HN -0.004 nan 8.300 nan 0.000 0.570 305 E N -0.087 120.132 120.200 0.031 0.000 2.364 305 E HA 0.035 4.383 4.350 -0.003 0.000 0.196 305 E C 0.139 176.768 176.600 0.047 0.000 0.990 305 E CA 0.365 56.765 56.400 -0.000 0.000 0.886 305 E CB 0.429 30.083 29.700 -0.077 0.000 0.866 305 E HN 0.337 nan 8.360 nan 0.000 0.493 306 Q N 0.340 120.205 119.800 0.108 0.000 2.284 306 Q HA 0.375 4.713 4.340 -0.003 0.000 0.269 306 Q C -1.787 174.303 176.000 0.150 0.000 1.026 306 Q CA -0.594 55.276 55.803 0.112 0.000 0.831 306 Q CB 1.885 30.687 28.738 0.106 0.000 1.322 306 Q HN 0.039 nan 8.270 nan 0.000 0.419 307 I N 2.148 122.768 120.570 0.083 0.000 2.476 307 I HA 0.337 4.505 4.170 -0.003 0.000 0.281 307 I C -0.439 175.668 176.117 -0.016 0.000 1.040 307 I CA 0.032 61.340 61.300 0.013 0.000 1.094 307 I CB 2.194 40.173 38.000 -0.034 0.000 1.219 307 I HN 0.309 nan 8.210 nan 0.000 0.450 308 T N 4.128 118.650 114.554 -0.053 0.000 2.829 308 T HA 0.765 5.113 4.350 -0.003 0.000 0.280 308 T C 0.064 174.663 174.700 -0.169 0.000 0.999 308 T CA -0.831 61.210 62.100 -0.099 0.000 0.983 308 T CB 1.706 70.509 68.868 -0.109 0.000 0.968 308 T HN 0.661 nan 8.240 nan 0.000 0.446 309 G N 1.360 110.085 108.800 -0.126 0.000 2.530 309 G HA2 0.621 4.579 3.960 -0.003 0.000 0.316 309 G HA3 0.621 4.579 3.960 -0.003 0.000 0.316 309 G C -1.100 173.729 174.900 -0.118 0.000 1.298 309 G CA -0.510 44.510 45.100 -0.133 0.000 0.948 309 G HN 0.686 nan 8.290 nan 0.000 0.486 310 V N 2.106 121.930 119.914 -0.151 0.000 2.628 310 V HA 0.694 4.812 4.120 -0.003 0.000 0.306 310 V C -0.686 175.337 176.094 -0.119 0.000 1.045 310 V CA -0.780 61.447 62.300 -0.122 0.000 0.905 310 V CB 2.042 33.748 31.823 -0.194 0.000 0.997 310 V HN 0.803 nan 8.190 nan 0.000 0.436 311 D N 1.498 121.839 120.400 -0.099 0.000 2.717 311 D HA 0.208 4.847 4.640 -0.003 0.000 0.223 311 D C 0.086 176.314 176.300 -0.121 0.000 1.240 311 D CA -0.406 53.530 54.000 -0.106 0.000 0.801 311 D CB 3.293 44.031 40.800 -0.103 0.000 1.556 311 D HN 0.305 nan 8.370 nan 0.000 0.462 312 V N 2.276 122.127 119.914 -0.104 0.000 2.591 312 V HA 0.010 4.128 4.120 -0.003 0.000 0.249 312 V C 0.900 176.904 176.094 -0.149 0.000 1.053 312 V CA 1.483 63.719 62.300 -0.106 0.000 1.068 312 V CB 0.230 32.020 31.823 -0.055 0.000 0.689 312 V HN 0.479 nan 8.190 nan 0.000 0.462 313 S N -1.310 114.320 115.700 -0.116 0.000 2.489 313 S HA 0.229 4.698 4.470 -0.003 0.000 0.277 313 S C 0.489 175.045 174.600 -0.074 0.000 1.230 313 S CA -0.389 57.769 58.200 -0.069 0.000 1.053 313 S CB 0.574 63.752 63.200 -0.036 0.000 0.955 313 S HN 0.454 nan 8.310 nan 0.000 0.488 314 Y N 3.613 123.908 120.300 -0.009 0.000 2.293 314 Y HA -0.008 4.540 4.550 -0.003 0.000 0.291 314 Y C 2.490 178.386 175.900 -0.007 0.000 1.137 314 Y CA 1.283 59.380 58.100 -0.005 0.000 1.202 314 Y CB -0.182 38.276 38.460 -0.003 0.000 0.990 314 Y HN 0.605 nan 8.280 nan 0.000 0.537 315 R N 0.250 120.838 120.500 0.146 0.000 2.075 315 R HA -0.098 4.240 4.340 -0.003 0.000 0.232 315 R C 2.127 178.452 176.300 0.041 0.000 1.126 315 R CA 1.964 58.110 56.100 0.077 0.000 0.963 315 R CB -0.866 29.463 30.300 0.048 0.000 0.858 315 R HN 0.136 nan 8.270 nan 0.000 0.435 316 S N 0.576 116.285 115.700 0.015 0.000 2.399 316 S HA -0.096 4.373 4.470 -0.003 0.000 0.231 316 S C 1.613 176.212 174.600 -0.002 0.000 1.022 316 S CA 0.976 59.170 58.200 -0.010 0.000 0.983 316 S CB -0.260 62.918 63.200 -0.038 0.000 0.803 316 S HN 0.132 nan 8.310 nan 0.000 0.480 317 L N 1.759 122.988 121.223 0.010 0.000 2.072 317 L HA -0.000 4.338 4.340 -0.003 0.000 0.205 317 L C 2.273 179.172 176.870 0.048 0.000 1.079 317 L CA 1.608 56.459 54.840 0.019 0.000 0.752 317 L CB -0.969 41.102 42.059 0.019 0.000 0.906 317 L HN 0.287 nan 8.230 nan 0.000 0.436 318 E N -0.686 119.556 120.200 0.069 0.000 2.110 318 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 318 E C 2.300 178.926 176.600 0.045 0.000 0.988 318 E CA 1.179 57.618 56.400 0.065 0.000 0.804 318 E CB -0.127 29.611 29.700 0.063 0.000 0.745 318 E HN 0.446 nan 8.360 nan 0.000 0.458 319 I N 1.084 121.673 120.570 0.032 0.000 2.252 319 I HA -0.254 3.914 4.170 -0.003 0.000 0.245 319 I C 2.540 178.670 176.117 0.021 0.000 1.102 319 I CA 0.895 62.208 61.300 0.021 0.000 1.385 319 I CB -0.299 37.706 38.000 0.008 0.000 1.064 319 I HN 0.097 nan 8.210 nan 0.000 0.414 320 A N 0.166 122.997 122.820 0.017 0.000 1.877 320 A HA -0.296 4.022 4.320 -0.003 0.000 0.216 320 A C 2.230 179.838 177.584 0.039 0.000 1.186 320 A CA 1.985 54.031 52.037 0.015 0.000 0.620 320 A CB -0.692 18.307 19.000 -0.001 0.000 0.822 320 A HN 0.403 nan 8.150 nan 0.000 0.443 321 Q N -0.139 119.692 119.800 0.053 0.000 2.030 321 Q HA -0.237 4.101 4.340 -0.003 0.000 0.204 321 Q C 1.957 178.014 176.000 0.095 0.000 0.986 321 Q CA 2.426 58.281 55.803 0.088 0.000 0.843 321 Q CB -0.359 28.434 28.738 0.092 0.000 0.904 321 Q HN 0.662 nan 8.270 nan 0.000 0.420 322 E N 0.333 120.573 120.200 0.066 0.000 2.055 322 E HA -0.286 4.062 4.350 -0.003 0.000 0.209 322 E C 1.859 178.488 176.600 0.049 0.000 1.036 322 E CA 2.524 58.955 56.400 0.051 0.000 0.849 322 E CB -0.357 29.363 29.700 0.034 0.000 0.767 322 E HN 0.557 nan 8.360 nan 0.000 0.461 323 R N 0.246 120.771 120.500 0.042 0.000 2.152 323 R HA -0.080 4.258 4.340 -0.003 0.000 0.232 323 R C 2.595 178.929 176.300 0.056 0.000 1.117 323 R CA 1.555 57.678 56.100 0.037 0.000 0.981 323 R CB -0.673 29.642 30.300 0.025 0.000 0.870 323 R HN 0.259 nan 8.270 nan 0.000 0.451 324 L N 1.217 122.490 121.223 0.083 0.000 2.072 324 L HA -0.090 4.249 4.340 -0.003 0.000 0.205 324 L C 1.582 178.560 176.870 0.181 0.000 1.079 324 L CA 1.107 56.024 54.840 0.128 0.000 0.752 324 L CB -0.441 41.700 42.059 0.136 0.000 0.906 324 L HN 0.140 nan 8.230 nan 0.000 0.436 325 D N -0.153 120.355 120.400 0.180 0.000 2.350 325 D HA -0.153 4.485 4.640 -0.003 0.000 0.216 325 D C 2.104 178.391 176.300 -0.022 0.000 0.968 325 D CA 0.785 54.847 54.000 0.102 0.000 0.894 325 D CB -0.030 40.821 40.800 0.085 0.000 0.909 325 D HN 0.227 nan 8.370 nan 0.000 0.520 326 R N 0.059 120.567 120.500 0.014 0.000 2.276 326 R HA 0.119 4.458 4.340 -0.003 0.000 0.196 326 R C 0.528 176.826 176.300 -0.004 0.000 0.961 326 R CA -0.070 56.025 56.100 -0.009 0.000 1.024 326 R CB 0.178 30.480 30.300 0.004 0.000 0.940 326 R HN 0.085 nan 8.270 nan 0.000 0.480 327 L N 2.643 123.879 121.223 0.023 0.000 2.410 327 L HA 0.155 4.493 4.340 -0.003 0.000 0.273 327 L C 0.101 176.982 176.870 0.018 0.000 1.152 327 L CA 0.092 54.952 54.840 0.033 0.000 0.855 327 L CB 0.756 42.856 42.059 0.069 0.000 1.129 327 L HN 0.073 nan 8.230 nan 0.000 0.463 328 R N 4.736 125.244 120.500 0.013 0.000 2.242 328 R HA 0.494 4.832 4.340 -0.003 0.000 0.334 328 R C -0.814 175.503 176.300 0.029 0.000 1.071 328 R CA -0.245 55.859 56.100 0.006 0.000 0.922 328 R CB 0.427 30.728 30.300 0.003 0.000 1.023 328 R HN 0.471 nan 8.270 nan 0.000 0.458 329 L N 3.669 124.914 121.223 0.037 0.000 2.301 329 L HA 0.603 4.941 4.340 -0.003 0.000 0.264 329 L C -1.786 175.116 176.870 0.054 0.000 1.016 329 L CA -2.158 52.719 54.840 0.062 0.000 0.821 329 L CB 1.494 43.615 42.059 0.105 0.000 1.346 329 L HN 0.473 nan 8.230 nan 0.000 0.429 330 P HA 0.187 nan 4.420 nan 0.000 0.277 330 P C -0.751 176.585 177.300 0.061 0.000 1.240 330 P CA -0.762 62.369 63.100 0.051 0.000 0.798 330 P CB 0.730 32.460 31.700 0.050 0.000 0.979 331 R N 2.527 123.057 120.500 0.050 0.000 2.466 331 R HA -0.205 4.133 4.340 -0.003 0.000 0.280 331 R C 0.417 176.761 176.300 0.072 0.000 0.926 331 R CA 1.057 57.190 56.100 0.054 0.000 1.127 331 R CB -0.657 29.667 30.300 0.040 0.000 0.871 331 R HN 0.732 nan 8.270 nan 0.000 0.421 332 N N 2.461 121.217 118.700 0.093 0.000 2.699 332 N HA -0.270 4.468 4.740 -0.003 0.000 0.256 332 N C -0.416 175.164 175.510 0.117 0.000 0.993 332 N CA 1.582 54.702 53.050 0.116 0.000 0.759 332 N CB -0.570 37.968 38.487 0.084 0.000 0.906 332 N HN 0.768 nan 8.380 nan 0.000 0.541 333 Q N -1.752 118.138 119.800 0.150 0.000 2.442 333 Q HA 0.063 4.401 4.340 -0.003 0.000 0.228 333 Q C 1.366 177.467 176.000 0.167 0.000 0.902 333 Q CA 0.658 56.542 55.803 0.136 0.000 0.933 333 Q CB -0.302 28.515 28.738 0.132 0.000 1.071 333 Q HN 0.683 nan 8.270 nan 0.000 0.562 334 W N 3.095 124.414 121.300 0.033 0.000 2.331 334 W HA -0.211 4.448 4.660 -0.000 0.000 0.291 334 W C 1.170 177.708 176.519 0.031 0.000 1.214 334 W CA 2.005 59.368 57.345 0.030 0.000 1.228 334 W CB 0.240 29.714 29.460 0.024 0.000 1.135 334 W HN 0.143 nan 8.180 nan 0.000 0.537 335 E N -0.333 119.881 120.200 0.023 0.000 2.338 335 E HA -0.143 4.205 4.350 -0.003 0.000 0.197 335 E C 1.900 178.394 176.600 -0.176 0.000 1.007 335 E CA 1.056 57.361 56.400 -0.158 0.000 0.849 335 E CB -0.325 29.387 29.700 0.020 0.000 0.774 335 E HN 0.314 nan 8.360 nan 0.000 0.506 336 R N 0.049 120.492 120.500 -0.096 0.000 2.280 336 R HA 0.049 4.388 4.340 -0.003 0.000 0.207 336 R C 0.223 176.466 176.300 -0.095 0.000 1.043 336 R CA 0.029 56.096 56.100 -0.055 0.000 1.006 336 R CB -0.139 30.169 30.300 0.014 0.000 0.885 336 R HN 0.096 nan 8.270 nan 0.000 0.467 337 L N 0.702 121.792 121.223 -0.221 0.000 2.334 337 L HA 0.241 4.580 4.340 -0.003 0.000 0.277 337 L C -0.805 175.907 176.870 -0.263 0.000 1.075 337 L CA 0.044 54.743 54.840 -0.235 0.000 0.804 337 L CB 1.453 43.331 42.059 -0.301 0.000 1.174 337 L HN -0.071 nan 8.230 nan 0.000 0.438 338 Q N 4.627 124.337 119.800 -0.150 0.000 2.313 338 Q HA 0.379 4.717 4.340 -0.003 0.000 0.255 338 Q C -2.261 173.701 176.000 -0.064 0.000 0.944 338 Q CA -0.730 55.008 55.803 -0.108 0.000 0.881 338 Q CB 1.462 30.173 28.738 -0.044 0.000 1.375 338 Q HN 0.572 nan 8.270 nan 0.000 0.422 339 L N 5.221 126.413 121.223 -0.052 0.000 2.307 339 L HA 0.612 4.951 4.340 -0.003 0.000 0.284 339 L C -0.138 176.728 176.870 -0.008 0.000 1.023 339 L CA -0.402 54.420 54.840 -0.031 0.000 0.810 339 L CB 1.243 43.291 42.059 -0.018 0.000 1.231 339 L HN 0.667 nan 8.230 nan 0.000 0.423 340 I N 2.321 122.886 120.570 -0.009 0.000 2.646 340 I HA 0.346 4.514 4.170 -0.003 0.000 0.299 340 I C -0.327 175.771 176.117 -0.032 0.000 1.036 340 I CA -0.992 60.316 61.300 0.013 0.000 1.074 340 I CB 2.377 40.423 38.000 0.077 0.000 1.258 340 I HN 0.563 nan 8.210 nan 0.000 0.430 341 Q N 4.190 123.943 119.800 -0.078 0.000 2.293 341 Q HA 0.840 5.179 4.340 -0.003 0.000 0.261 341 Q C -0.798 175.122 176.000 -0.134 0.000 0.960 341 Q CA -0.450 55.212 55.803 -0.236 0.000 0.882 341 Q CB 2.078 30.435 28.738 -0.635 0.000 1.275 341 Q HN 0.855 nan 8.270 nan 0.000 0.445 342 G N 0.969 109.718 108.800 -0.084 0.000 2.387 342 G HA2 0.594 4.553 3.960 -0.003 0.000 0.294 342 G HA3 0.594 4.553 3.960 -0.003 0.000 0.294 342 G C -1.617 173.333 174.900 0.083 0.000 1.509 342 G CA -0.467 44.648 45.100 0.026 0.000 0.806 342 G HN 0.895 nan 8.290 nan 0.000 0.546 343 A N -0.377 122.520 122.820 0.128 0.000 2.371 343 A HA 0.625 4.944 4.320 -0.003 0.000 0.257 343 A C 0.850 178.610 177.584 0.293 0.000 1.089 343 A CA -0.222 51.926 52.037 0.185 0.000 0.794 343 A CB 0.609 19.754 19.000 0.243 0.000 1.029 343 A HN 0.843 nan 8.150 nan 0.000 0.488 344 L N 1.543 122.905 121.223 0.232 0.000 2.567 344 L HA 0.061 4.399 4.340 -0.003 0.000 0.225 344 L C 2.122 179.231 176.870 0.397 0.000 1.119 344 L CA 1.829 56.841 54.840 0.287 0.000 0.871 344 L CB -0.166 41.972 42.059 0.131 0.000 1.036 344 L HN 0.865 nan 8.230 nan 0.000 0.459 345 T N -4.183 110.544 114.554 0.288 0.000 3.145 345 T HA 0.229 4.577 4.350 -0.003 0.000 0.255 345 T C -0.130 174.438 174.700 -0.221 0.000 1.039 345 T CA -0.046 62.115 62.100 0.102 0.000 0.928 345 T CB -0.347 68.516 68.868 -0.009 0.000 1.029 345 T HN -0.033 nan 8.240 nan 0.000 0.554 346 Y N 1.049 121.437 120.300 0.147 0.000 2.421 346 Y HA 0.433 4.982 4.550 -0.003 0.000 0.339 346 Y C 0.192 176.082 175.900 -0.018 0.000 0.996 346 Y CA -1.583 56.544 58.100 0.045 0.000 1.046 346 Y CB 1.660 40.124 38.460 0.007 0.000 1.226 346 Y HN 0.045 nan 8.280 nan 0.000 0.445 347 Q N 2.313 122.081 119.800 -0.052 0.000 2.342 347 Q HA -0.024 4.315 4.340 -0.003 0.000 0.330 347 Q C -1.146 174.667 176.000 -0.312 0.000 1.117 347 Q CA 1.090 56.725 55.803 -0.280 0.000 1.010 347 Q CB 0.507 28.791 28.738 -0.756 0.000 1.204 347 Q HN 0.766 nan 8.270 nan 0.000 0.400 348 D N 1.369 121.478 120.400 -0.484 0.000 2.738 348 D HA 0.083 4.722 4.640 -0.003 0.000 0.218 348 D C 0.255 176.241 176.300 -0.524 0.000 1.345 348 D CA -0.435 53.160 54.000 -0.675 0.000 0.943 348 D CB 0.910 40.950 40.800 -1.265 0.000 1.514 348 D HN 0.629 nan 8.370 nan 0.000 0.585 349 K N 2.690 122.926 120.400 -0.273 0.000 2.173 349 K HA -0.187 4.131 4.320 -0.003 0.000 0.207 349 K C 1.180 177.766 176.600 -0.023 0.000 1.046 349 K CA 1.032 57.249 56.287 -0.116 0.000 0.929 349 K CB 0.069 32.514 32.500 -0.093 0.000 0.720 349 K HN 0.276 nan 8.250 nan 0.000 0.453 350 R N -0.482 119.962 120.500 -0.093 0.000 2.285 350 R HA -0.003 4.336 4.340 -0.003 0.000 0.213 350 R C 1.197 177.727 176.300 0.385 0.000 1.068 350 R CA 0.704 56.867 56.100 0.105 0.000 1.004 350 R CB -0.096 30.249 30.300 0.076 0.000 0.873 350 R HN 0.236 nan 8.270 nan 0.000 0.467 351 F N -0.718 119.324 119.950 0.154 0.000 2.780 351 F HA 0.076 4.601 4.527 -0.003 0.000 0.299 351 F C 0.970 176.919 175.800 0.248 0.000 1.146 351 F CA -0.366 57.717 58.000 0.137 0.000 1.428 351 F CB -0.941 38.086 39.000 0.045 0.000 1.115 351 F HN 0.016 nan 8.300 nan 0.000 0.583 352 H N -0.737 118.531 119.070 0.330 0.000 2.548 352 H HA 0.510 5.064 4.556 -0.003 0.000 0.331 352 H C 1.101 176.521 175.328 0.153 0.000 1.093 352 H CA 0.456 56.637 56.048 0.222 0.000 1.367 352 H CB 0.925 30.767 29.762 0.132 0.000 1.455 352 H HN 0.269 nan 8.280 nan 0.000 0.519 353 G N 2.625 111.123 108.800 -0.503 0.000 2.278 353 G HA2 -0.265 3.694 3.960 -0.003 0.000 0.210 353 G HA3 -0.265 3.694 3.960 -0.003 0.000 0.210 353 G C -0.356 174.374 174.900 -0.283 0.000 1.000 353 G CA -0.052 44.813 45.100 -0.391 0.000 0.635 353 G HN 0.598 nan 8.290 nan 0.000 0.495 354 Y N 1.714 121.957 120.300 -0.095 0.000 2.385 354 Y HA 0.350 4.898 4.550 -0.003 0.000 0.346 354 Y C 1.609 177.487 175.900 -0.035 0.000 1.270 354 Y CA 0.554 58.628 58.100 -0.043 0.000 1.472 354 Y CB 0.520 38.968 38.460 -0.020 0.000 1.354 354 Y HN 0.023 nan 8.280 nan 0.000 0.611 355 D N 0.295 120.784 120.400 0.148 0.000 2.323 355 D HA 0.222 4.861 4.640 -0.003 0.000 0.209 355 D C 0.002 176.391 176.300 0.148 0.000 0.973 355 D CA 0.750 54.815 54.000 0.108 0.000 0.874 355 D CB 0.245 41.102 40.800 0.096 0.000 0.930 355 D HN 0.459 nan 8.370 nan 0.000 0.521 356 A N -0.219 122.705 122.820 0.174 0.000 2.594 356 A HA 0.720 5.038 4.320 -0.003 0.000 0.296 356 A C -1.621 175.998 177.584 0.060 0.000 1.061 356 A CA -0.442 51.675 52.037 0.134 0.000 0.689 356 A CB 1.571 20.665 19.000 0.156 0.000 1.280 356 A HN 0.037 nan 8.150 nan 0.000 0.406 357 A N 0.928 123.748 122.820 0.001 0.000 2.356 357 A HA 0.880 5.198 4.320 -0.003 0.000 0.310 357 A C -0.048 177.502 177.584 -0.057 0.000 1.075 357 A CA 0.066 52.042 52.037 -0.101 0.000 0.746 357 A CB 0.983 19.870 19.000 -0.188 0.000 1.221 357 A HN 1.892 nan 8.150 nan 0.000 0.443 358 T N -0.739 113.771 114.554 -0.074 0.000 2.823 358 T HA 0.622 4.970 4.350 -0.003 0.000 0.279 358 T C -0.628 174.057 174.700 -0.026 0.000 0.998 358 T CA -0.631 61.453 62.100 -0.026 0.000 0.994 358 T CB 1.315 70.159 68.868 -0.039 0.000 0.960 358 T HN 0.689 nan 8.240 nan 0.000 0.448 359 V N 4.590 124.525 119.914 0.034 0.000 2.315 359 V HA 0.302 4.420 4.120 -0.003 0.000 0.265 359 V C -0.548 175.555 176.094 0.016 0.000 1.019 359 V CA -0.890 61.439 62.300 0.049 0.000 0.824 359 V CB 0.363 32.289 31.823 0.172 0.000 1.072 359 V HN 0.825 nan 8.190 nan 0.000 0.448 360 I N 3.735 124.287 120.570 -0.031 0.000 2.291 360 I HA 0.420 4.588 4.170 -0.003 0.000 0.290 360 I C 0.818 176.890 176.117 -0.074 0.000 1.050 360 I CA -0.151 61.119 61.300 -0.049 0.000 1.245 360 I CB 0.389 38.359 38.000 -0.050 0.000 1.405 360 I HN 0.611 nan 8.210 nan 0.000 0.478 361 E N 3.841 123.978 120.200 -0.105 0.000 2.320 361 E HA -0.150 4.199 4.350 -0.003 0.000 0.234 361 E C 0.551 177.103 176.600 -0.079 0.000 1.183 361 E CA 0.289 56.616 56.400 -0.121 0.000 0.713 361 E CB -1.512 28.152 29.700 -0.061 0.000 1.226 361 E HN 0.520 nan 8.360 nan 0.000 0.382 362 V N -0.445 119.372 119.914 -0.161 0.000 2.854 362 V HA -0.022 4.096 4.120 -0.003 0.000 0.236 362 V C 2.401 178.309 176.094 -0.310 0.000 1.157 362 V CA 0.920 63.115 62.300 -0.174 0.000 1.187 362 V CB -0.316 31.372 31.823 -0.225 0.000 0.949 362 V HN 0.487 nan 8.190 nan 0.000 0.488 363 I N 1.187 121.495 120.570 -0.436 0.000 2.185 363 I HA -0.276 3.892 4.170 -0.003 0.000 0.246 363 I C 2.354 178.075 176.117 -0.660 0.000 1.088 363 I CA 2.490 63.441 61.300 -0.583 0.000 1.347 363 I CB -0.896 36.594 38.000 -0.850 0.000 1.041 363 I HN 0.533 nan 8.210 nan 0.000 0.415 364 E N 1.038 120.719 120.200 -0.865 0.000 2.331 364 E HA -0.266 4.082 4.350 -0.003 0.000 0.199 364 E C 1.337 177.631 176.600 -0.511 0.000 1.008 364 E CA 1.514 57.436 56.400 -0.797 0.000 0.843 364 E CB -0.743 28.474 29.700 -0.805 0.000 0.761 364 E HN 0.728 nan 8.360 nan 0.000 0.507 365 H N 0.145 119.065 119.070 -0.251 0.000 2.648 365 H HA 0.322 4.876 4.556 -0.003 0.000 0.265 365 H C 0.715 175.931 175.328 -0.186 0.000 0.961 365 H CA -0.156 55.771 56.048 -0.202 0.000 1.185 365 H CB 0.574 30.216 29.762 -0.199 0.000 1.449 365 H HN 0.074 nan 8.280 nan 0.000 0.523 366 L N 1.675 122.834 121.223 -0.107 0.000 2.397 366 L HA 0.046 4.384 4.340 -0.003 0.000 0.271 366 L C 0.439 177.296 176.870 -0.023 0.000 1.148 366 L CA -0.292 54.489 54.840 -0.099 0.000 0.825 366 L CB 0.702 42.659 42.059 -0.170 0.000 1.117 366 L HN 0.021 nan 8.230 nan 0.000 0.456 367 D N 1.206 121.598 120.400 -0.013 0.000 2.390 367 D HA 0.042 4.680 4.640 -0.003 0.000 0.249 367 D C 0.855 177.190 176.300 0.059 0.000 1.144 367 D CA -0.339 53.670 54.000 0.016 0.000 0.880 367 D CB 1.126 41.933 40.800 0.012 0.000 1.182 367 D HN 0.355 nan 8.370 nan 0.000 0.451 368 L N 3.739 125.009 121.223 0.078 0.000 2.034 368 L HA -0.267 4.071 4.340 -0.003 0.000 0.217 368 L C 2.154 179.087 176.870 0.105 0.000 1.077 368 L CA 2.555 57.457 54.840 0.104 0.000 0.769 368 L CB -0.979 41.131 42.059 0.084 0.000 0.890 368 L HN 0.654 nan 8.230 nan 0.000 0.435 369 S N -1.755 113.993 115.700 0.080 0.000 2.442 369 S HA -0.169 4.299 4.470 -0.003 0.000 0.236 369 S C 2.013 176.663 174.600 0.083 0.000 1.007 369 S CA 0.979 59.225 58.200 0.078 0.000 0.965 369 S CB -0.378 62.859 63.200 0.061 0.000 0.773 369 S HN 0.434 nan 8.310 nan 0.000 0.504 370 R N -0.190 120.360 120.500 0.084 0.000 2.334 370 R HA 0.484 4.822 4.340 -0.003 0.000 0.212 370 R C 1.686 178.073 176.300 0.146 0.000 0.897 370 R CA -0.024 56.124 56.100 0.081 0.000 1.056 370 R CB -0.704 29.627 30.300 0.052 0.000 1.046 370 R HN 0.389 nan 8.270 nan 0.000 0.513 371 L N -0.467 120.866 121.223 0.183 0.000 1.994 371 L HA 0.025 4.363 4.340 -0.003 0.000 0.208 371 L C 1.900 178.998 176.870 0.380 0.000 1.071 371 L CA 2.326 57.346 54.840 0.300 0.000 0.745 371 L CB -1.076 41.172 42.059 0.316 0.000 0.892 371 L HN 0.262 nan 8.230 nan 0.000 0.431 372 G N -1.217 107.756 108.800 0.288 0.000 2.440 372 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.218 372 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.218 372 G C 1.620 176.656 174.900 0.227 0.000 1.154 372 G CA 0.956 46.215 45.100 0.265 0.000 0.767 372 G HN 0.648 nan 8.290 nan 0.000 0.552 373 A N 0.371 123.291 122.820 0.165 0.000 1.908 373 A HA -0.009 4.309 4.320 -0.003 0.000 0.218 373 A C 2.188 179.861 177.584 0.149 0.000 1.181 373 A CA 1.732 53.825 52.037 0.095 0.000 0.627 373 A CB -0.595 18.373 19.000 -0.053 0.000 0.818 373 A HN 0.415 nan 8.150 nan 0.000 0.445 374 F N 1.191 121.178 119.950 0.061 0.000 2.134 374 F HA -0.149 4.376 4.527 -0.003 0.000 0.299 374 F C 2.187 178.031 175.800 0.073 0.000 1.097 374 F CA 2.036 60.074 58.000 0.064 0.000 1.264 374 F CB -0.359 38.690 39.000 0.082 0.000 1.001 374 F HN 0.405 nan 8.300 nan 0.000 0.479 375 E N -0.136 120.125 120.200 0.103 0.000 2.110 375 E HA -0.217 4.131 4.350 -0.003 0.000 0.193 375 E C 2.347 178.820 176.600 -0.212 0.000 0.988 375 E CA 1.202 57.613 56.400 0.020 0.000 0.804 375 E CB -0.241 29.630 29.700 0.285 0.000 0.745 375 E HN 0.472 nan 8.360 nan 0.000 0.458 376 R N 0.569 121.057 120.500 -0.020 0.000 2.066 376 R HA -0.077 4.261 4.340 -0.003 0.000 0.232 376 R C 2.551 178.873 176.300 0.036 0.000 1.131 376 R CA 1.029 57.124 56.100 -0.007 0.000 0.955 376 R CB -0.546 29.886 30.300 0.220 0.000 0.851 376 R HN 0.046 nan 8.270 nan 0.000 0.432 377 V N 1.677 121.669 119.914 0.131 0.000 2.324 377 V HA -0.256 3.862 4.120 -0.003 0.000 0.250 377 V C 2.203 178.283 176.094 -0.024 0.000 1.060 377 V CA 1.731 64.155 62.300 0.206 0.000 1.042 377 V CB -0.432 31.457 31.823 0.110 0.000 0.650 377 V HN 0.236 nan 8.190 nan 0.000 0.450 378 L N -1.189 119.762 121.223 -0.453 0.000 2.102 378 L HA 0.119 4.457 4.340 -0.003 0.000 0.202 378 L C 1.928 178.328 176.870 -0.782 0.000 1.076 378 L CA 1.924 56.316 54.840 -0.747 0.000 0.761 378 L CB -0.540 40.726 42.059 -1.322 0.000 0.921 378 L HN 0.262 nan 8.230 nan 0.000 0.444 379 F N -0.732 118.807 119.950 -0.684 0.000 2.698 379 F HA 0.162 4.688 4.527 -0.002 0.000 0.295 379 F C 2.373 177.823 175.800 -0.582 0.000 1.124 379 F CA 0.465 57.986 58.000 -0.799 0.000 1.426 379 F CB -0.086 38.026 39.000 -1.480 0.000 1.120 379 F HN 0.177 nan 8.300 nan 0.000 0.583 380 E N -0.244 119.705 120.200 -0.419 0.000 2.052 380 E HA -0.013 4.335 4.350 -0.003 0.000 0.192 380 E C 1.870 178.265 176.600 -0.341 0.000 0.958 380 E CA 0.693 56.870 56.400 -0.372 0.000 0.835 380 E CB -0.076 29.261 29.700 -0.606 0.000 0.811 380 E HN 0.243 nan 8.360 nan 0.000 0.462 381 F N 0.923 120.892 119.950 0.031 0.000 2.094 381 F HA 0.052 4.578 4.527 -0.003 0.000 0.291 381 F C 2.424 178.317 175.800 0.155 0.000 1.109 381 F CA 0.875 58.924 58.000 0.082 0.000 1.221 381 F CB -0.612 38.422 39.000 0.056 0.000 1.014 381 F HN 0.105 nan 8.300 nan 0.000 0.473 382 A N -0.551 122.449 122.820 0.300 0.000 1.902 382 A HA -0.189 4.130 4.320 -0.003 0.000 0.217 382 A C 1.210 178.887 177.584 0.155 0.000 1.181 382 A CA 0.943 53.130 52.037 0.251 0.000 0.623 382 A CB -0.947 18.147 19.000 0.157 0.000 0.818 382 A HN 0.475 nan 8.150 nan 0.000 0.443 383 Q N -0.692 119.176 119.800 0.114 0.000 2.426 383 Q HA -0.136 4.203 4.340 -0.003 0.000 0.359 383 Q C -2.128 173.993 176.000 0.202 0.000 1.381 383 Q CA 0.189 56.133 55.803 0.234 0.000 1.060 383 Q CB -1.151 27.749 28.738 0.270 0.000 1.253 383 Q HN 0.609 nan 8.270 nan 0.000 0.363 384 P HA -0.073 nan 4.420 nan 0.000 0.272 384 P C 0.272 177.711 177.300 0.231 0.000 1.240 384 P CA -0.036 63.143 63.100 0.133 0.000 0.791 384 P CB 0.733 32.489 31.700 0.093 0.000 0.978 385 K N 0.326 120.805 120.400 0.132 0.000 2.057 385 K HA -0.054 4.264 4.320 -0.003 0.000 0.207 385 K C 0.414 177.179 176.600 0.275 0.000 1.049 385 K CA 1.206 57.577 56.287 0.139 0.000 0.931 385 K CB 0.048 32.593 32.500 0.074 0.000 0.714 385 K HN 0.360 nan 8.250 nan 0.000 0.440 386 I N 1.395 122.120 120.570 0.260 0.000 2.647 386 I HA 0.254 4.422 4.170 -0.003 0.000 0.295 386 I C -1.011 175.251 176.117 0.242 0.000 1.078 386 I CA -0.942 60.527 61.300 0.281 0.000 1.048 386 I CB 2.121 40.243 38.000 0.203 0.000 1.239 386 I HN -0.249 nan 8.210 nan 0.000 0.421 387 V N 6.492 126.577 119.914 0.285 0.000 2.482 387 V HA 0.495 4.613 4.120 -0.003 0.000 0.295 387 V C -0.113 176.176 176.094 0.325 0.000 1.026 387 V CA -0.463 61.954 62.300 0.196 0.000 0.856 387 V CB 2.236 34.066 31.823 0.012 0.000 1.001 387 V HN 0.441 nan 8.190 nan 0.000 0.424 388 I N 5.056 125.755 120.570 0.216 0.000 2.377 388 I HA 0.624 4.792 4.170 -0.003 0.000 0.293 388 I C -0.720 175.546 176.117 0.247 0.000 0.987 388 I CA -0.816 60.614 61.300 0.218 0.000 1.185 388 I CB 1.999 40.079 38.000 0.132 0.000 1.341 388 I HN 0.280 nan 8.210 nan 0.000 0.455 389 V N 4.268 124.387 119.914 0.340 0.000 2.577 389 V HA 0.517 4.636 4.120 -0.003 0.000 0.303 389 V C -0.085 176.180 176.094 0.285 0.000 1.042 389 V CA -0.534 61.991 62.300 0.375 0.000 0.872 389 V CB 2.015 34.253 31.823 0.691 0.000 0.998 389 V HN 0.872 nan 8.190 nan 0.000 0.423 390 T N 0.096 114.701 114.554 0.085 0.000 2.908 390 T HA 0.854 5.203 4.350 -0.003 0.000 0.290 390 T C -0.504 174.051 174.700 -0.243 0.000 1.034 390 T CA -0.805 61.253 62.100 -0.070 0.000 1.010 390 T CB 2.189 71.021 68.868 -0.060 0.000 1.068 390 T HN 0.733 nan 8.240 nan 0.000 0.481 391 T N 2.054 116.361 114.554 -0.411 0.000 2.957 391 T HA 0.554 4.902 4.350 -0.003 0.000 0.336 391 T C -3.079 171.391 174.700 -0.383 0.000 1.462 391 T CA -1.010 60.803 62.100 -0.478 0.000 1.073 391 T CB 1.637 70.065 68.868 -0.734 0.000 1.319 391 T HN 0.488 nan 8.240 nan 0.000 0.485 392 P HA 0.244 nan 4.420 nan 0.000 0.271 392 P C -1.003 176.239 177.300 -0.097 0.000 1.233 392 P CA -0.339 62.679 63.100 -0.138 0.000 0.789 392 P CB 0.371 32.042 31.700 -0.049 0.000 0.951 393 N N 1.744 120.426 118.700 -0.030 0.000 2.501 393 N HA 0.138 4.876 4.740 -0.003 0.000 0.245 393 N C 0.661 176.237 175.510 0.110 0.000 0.974 393 N CA -0.159 52.916 53.050 0.042 0.000 0.941 393 N CB -0.299 38.215 38.487 0.046 0.000 1.122 393 N HN 0.354 nan 8.380 nan 0.000 0.507 394 I N 2.628 123.265 120.570 0.111 0.000 2.394 394 I HA -0.184 3.985 4.170 -0.003 0.000 0.251 394 I C 1.378 177.529 176.117 0.058 0.000 1.136 394 I CA 1.215 62.572 61.300 0.094 0.000 1.425 394 I CB 0.282 38.340 38.000 0.097 0.000 1.079 394 I HN 0.633 nan 8.210 nan 0.000 0.425 395 E N -0.200 120.043 120.200 0.072 0.000 2.110 395 E HA -0.303 4.045 4.350 -0.003 0.000 0.193 395 E C 1.931 178.549 176.600 0.030 0.000 0.988 395 E CA 1.644 58.063 56.400 0.031 0.000 0.804 395 E CB -0.224 29.503 29.700 0.045 0.000 0.745 395 E HN 0.633 nan 8.360 nan 0.000 0.458 396 Y N 1.401 121.701 120.300 0.001 0.000 2.263 396 Y HA -0.097 4.452 4.550 -0.003 0.000 0.292 396 Y C 1.730 177.664 175.900 0.057 0.000 1.130 396 Y CA 1.094 59.238 58.100 0.074 0.000 1.179 396 Y CB 0.222 38.764 38.460 0.138 0.000 0.998 396 Y HN -0.026 nan 8.280 nan 0.000 0.532 397 N N -0.408 118.397 118.700 0.175 0.000 2.494 397 N HA -0.082 4.656 4.740 -0.003 0.000 0.182 397 N C 1.671 177.033 175.510 -0.247 0.000 1.076 397 N CA 0.879 53.882 53.050 -0.079 0.000 0.908 397 N CB 0.201 38.463 38.487 -0.375 0.000 0.967 397 N HN 0.283 nan 8.380 nan 0.000 0.449 398 V N 0.809 120.608 119.914 -0.191 0.000 2.331 398 V HA -0.061 4.058 4.120 -0.003 0.000 0.242 398 V C 1.297 177.234 176.094 -0.261 0.000 1.034 398 V CA 0.880 63.062 62.300 -0.196 0.000 1.027 398 V CB -0.095 31.640 31.823 -0.148 0.000 0.667 398 V HN 0.184 nan 8.190 nan 0.000 0.457 399 K N -0.362 119.799 120.400 -0.399 0.000 2.230 399 K HA 0.053 4.371 4.320 -0.003 0.000 0.253 399 K C -0.017 176.164 176.600 -0.697 0.000 1.008 399 K CA -0.348 55.510 56.287 -0.714 0.000 0.910 399 K CB 0.143 31.981 32.500 -1.104 0.000 0.994 399 K HN 0.175 nan 8.250 nan 0.000 0.495 400 F N -1.332 118.484 119.950 -0.223 0.000 3.079 400 F HA -0.279 4.247 4.527 -0.003 0.000 0.274 400 F C 0.400 176.113 175.800 -0.145 0.000 0.940 400 F CA 0.557 58.437 58.000 -0.200 0.000 0.932 400 F CB -2.643 36.169 39.000 -0.315 0.000 0.891 400 F HN 0.503 nan 8.300 nan 0.000 0.722 414 R N 0.599 120.993 120.500 -0.176 0.000 2.139 414 R HA -0.102 4.237 4.340 -0.003 0.000 0.243 414 R C 0.960 177.027 176.300 -0.388 0.000 1.145 414 R CA 1.897 57.764 56.100 -0.387 0.000 0.976 414 R CB -0.245 29.643 30.300 -0.686 0.000 0.866 414 R HN 0.040 nan 8.270 nan 0.000 0.449 415 F N 0.908 120.902 119.950 0.072 0.000 2.765 415 F HA 0.156 4.681 4.527 -0.003 0.000 0.302 415 F C 0.584 176.447 175.800 0.104 0.000 1.111 415 F CA -0.199 57.846 58.000 0.075 0.000 1.359 415 F CB -0.180 38.841 39.000 0.035 0.000 1.097 415 F HN -0.125 nan 8.300 nan 0.000 0.577 416 E N -0.217 120.104 120.200 0.201 0.000 2.390 416 E HA 0.017 4.366 4.350 -0.003 0.000 0.261 416 E C -0.620 176.188 176.600 0.347 0.000 1.076 416 E CA -0.449 56.058 56.400 0.179 0.000 0.905 416 E CB 0.578 30.358 29.700 0.133 0.000 0.984 416 E HN 0.072 nan 8.360 nan 0.000 0.427 417 W N 1.232 122.521 121.300 -0.018 0.000 2.283 417 W HA 0.165 4.824 4.660 -0.002 0.000 0.341 417 W C 0.781 177.314 176.519 0.024 0.000 1.206 417 W CA -0.860 56.492 57.345 0.011 0.000 1.294 417 W CB 0.423 29.898 29.460 0.025 0.000 1.154 417 W HN 0.435 nan 8.180 nan 0.000 0.613 418 T N -1.415 113.286 114.554 0.244 0.000 2.862 418 T HA 0.415 4.763 4.350 -0.003 0.000 0.276 418 T C 1.088 175.911 174.700 0.205 0.000 0.974 418 T CA -0.533 61.660 62.100 0.155 0.000 0.966 418 T CB 1.262 70.175 68.868 0.075 0.000 1.072 418 T HN 0.420 nan 8.240 nan 0.000 0.538 419 R N -0.044 120.544 120.500 0.146 0.000 2.092 419 R HA -0.015 4.323 4.340 -0.003 0.000 0.231 419 R C 2.867 179.246 176.300 0.131 0.000 1.119 419 R CA 1.250 57.444 56.100 0.157 0.000 0.970 419 R CB -0.672 29.676 30.300 0.080 0.000 0.864 419 R HN 0.694 nan 8.270 nan 0.000 0.440 420 S N 0.681 116.423 115.700 0.071 0.000 2.348 420 S HA -0.231 4.237 4.470 -0.003 0.000 0.221 420 S C 1.993 176.624 174.600 0.051 0.000 1.033 420 S CA 1.404 59.622 58.200 0.029 0.000 1.010 420 S CB -0.070 63.133 63.200 0.005 0.000 0.891 420 S HN 0.341 nan 8.310 nan 0.000 0.442 421 Q N -0.832 118.995 119.800 0.044 0.000 2.045 421 Q HA -0.199 4.139 4.340 -0.003 0.000 0.206 421 Q C 1.957 178.022 176.000 0.108 0.000 0.991 421 Q CA 2.125 57.900 55.803 -0.047 0.000 0.851 421 Q CB -0.387 28.235 28.738 -0.193 0.000 0.911 421 Q HN 0.632 nan 8.270 nan 0.000 0.418 422 F N 1.088 121.172 119.950 0.223 0.000 2.102 422 F HA -0.178 4.347 4.527 -0.003 0.000 0.298 422 F C 2.237 178.325 175.800 0.480 0.000 1.105 422 F CA 1.931 60.241 58.000 0.517 0.000 1.239 422 F CB -0.301 38.978 39.000 0.466 0.000 0.991 422 F HN 0.146 nan 8.300 nan 0.000 0.474 423 Q N -0.051 119.831 119.800 0.137 0.000 2.124 423 Q HA -0.206 4.133 4.340 -0.003 0.000 0.202 423 Q C 1.991 178.027 176.000 0.060 0.000 0.977 423 Q CA 1.621 57.358 55.803 -0.110 0.000 0.850 423 Q CB -0.219 28.290 28.738 -0.382 0.000 0.901 423 Q HN 0.380 nan 8.270 nan 0.000 0.429 424 N N -0.310 118.437 118.700 0.079 0.000 2.120 424 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 424 N C 1.094 176.692 175.510 0.147 0.000 1.024 424 N CA 1.070 54.170 53.050 0.084 0.000 0.852 424 N CB -0.505 38.011 38.487 0.049 0.000 1.003 424 N HN 0.379 nan 8.380 nan 0.000 0.424 425 W N 2.119 123.427 121.300 0.014 0.000 2.335 425 W HA -0.130 4.529 4.660 -0.003 0.000 0.311 425 W C 2.338 178.919 176.519 0.102 0.000 1.213 425 W CA 2.430 59.818 57.345 0.072 0.000 1.274 425 W CB -0.532 29.039 29.460 0.185 0.000 1.148 425 W HN 0.090 nan 8.180 nan 0.000 0.498 426 A N 0.905 123.824 122.820 0.166 0.000 1.883 426 A HA -0.294 4.025 4.320 -0.003 0.000 0.217 426 A C 1.916 179.493 177.584 -0.012 0.000 1.186 426 A CA 2.132 54.192 52.037 0.038 0.000 0.624 426 A CB -1.177 17.917 19.000 0.156 0.000 0.822 426 A HN 0.488 nan 8.150 nan 0.000 0.444 427 N N -0.182 118.554 118.700 0.061 0.000 2.166 427 N HA -0.122 4.616 4.740 -0.003 0.000 0.186 427 N C 1.606 177.074 175.510 -0.070 0.000 1.019 427 N CA 1.080 54.142 53.050 0.020 0.000 0.856 427 N CB -0.302 38.222 38.487 0.062 0.000 0.993 427 N HN 0.291 nan 8.380 nan 0.000 0.426 428 K N 1.312 121.649 120.400 -0.104 0.000 2.063 428 K HA -0.057 4.262 4.320 -0.003 0.000 0.208 428 K C 1.955 178.410 176.600 -0.241 0.000 1.048 428 K CA 0.534 56.731 56.287 -0.150 0.000 0.928 428 K CB -0.379 32.042 32.500 -0.132 0.000 0.713 428 K HN 0.144 nan 8.250 nan 0.000 0.442 429 I N 1.218 121.578 120.570 -0.350 0.000 2.127 429 I HA -0.276 3.892 4.170 -0.003 0.000 0.241 429 I C 2.397 178.363 176.117 -0.252 0.000 1.075 429 I CA 2.102 63.148 61.300 -0.424 0.000 1.334 429 I CB -1.897 35.551 38.000 -0.919 0.000 1.040 429 I HN 0.279 nan 8.210 nan 0.000 0.405 430 T N -1.727 112.741 114.554 -0.143 0.000 2.929 430 T HA -0.158 4.190 4.350 -0.003 0.000 0.271 430 T C 1.587 176.227 174.700 -0.100 0.000 1.085 430 T CA 1.214 63.279 62.100 -0.057 0.000 1.125 430 T CB -0.393 68.466 68.868 -0.015 0.000 0.874 430 T HN 0.430 nan 8.240 nan 0.000 0.494 431 E N 0.538 120.650 120.200 -0.145 0.000 2.158 431 E HA 0.026 4.374 4.350 -0.003 0.000 0.191 431 E C 2.341 178.800 176.600 -0.235 0.000 0.982 431 E CA 0.631 56.938 56.400 -0.155 0.000 0.823 431 E CB 0.020 29.639 29.700 -0.136 0.000 0.766 431 E HN 0.389 nan 8.360 nan 0.000 0.468 432 R N -0.216 120.052 120.500 -0.386 0.000 2.225 432 R HA 0.113 4.452 4.340 -0.003 0.000 0.194 432 R C -0.238 175.586 176.300 -0.795 0.000 0.957 432 R CA 0.545 56.251 56.100 -0.657 0.000 1.042 432 R CB 0.215 29.948 30.300 -0.945 0.000 1.004 432 R HN -0.108 nan 8.270 nan 0.000 0.509 433 F N -0.843 119.010 119.950 -0.163 0.000 2.613 433 F HA 0.587 5.113 4.527 -0.003 0.000 0.342 433 F C 0.752 176.497 175.800 -0.092 0.000 1.066 433 F CA -1.265 56.672 58.000 -0.105 0.000 1.002 433 F CB 1.096 40.033 39.000 -0.104 0.000 1.319 433 F HN -0.102 nan 8.300 nan 0.000 0.495 434 A N 0.632 123.504 122.820 0.086 0.000 2.604 434 A HA 0.285 4.603 4.320 -0.003 0.000 0.248 434 A C -1.149 176.085 177.584 -0.583 0.000 1.466 434 A CA 0.422 52.279 52.037 -0.300 0.000 1.222 434 A CB -1.870 16.814 19.000 -0.528 0.000 0.945 434 A HN 0.532 nan 8.150 nan 0.000 0.600 435 Y N -1.266 118.943 120.300 -0.152 0.000 2.570 435 Y HA 0.436 4.984 4.550 -0.003 0.000 0.345 435 Y C 0.343 176.230 175.900 -0.022 0.000 1.014 435 Y CA -1.138 56.925 58.100 -0.062 0.000 1.063 435 Y CB 1.728 40.207 38.460 0.032 0.000 1.272 435 Y HN 0.352 nan 8.280 nan 0.000 0.477 436 N N -0.453 118.349 118.700 0.171 0.000 2.457 436 N HA 0.746 5.484 4.740 -0.003 0.000 0.290 436 N C -1.965 173.538 175.510 -0.010 0.000 1.232 436 N CA -0.898 52.180 53.050 0.047 0.000 0.852 436 N CB 2.612 41.101 38.487 0.003 0.000 1.313 436 N HN 0.275 nan 8.380 nan 0.000 0.522 437 V N 0.950 120.745 119.914 -0.198 0.000 2.789 437 V HA 0.377 4.495 4.120 -0.003 0.000 0.311 437 V C -1.497 174.275 176.094 -0.538 0.000 1.073 437 V CA -0.367 61.606 62.300 -0.544 0.000 0.921 437 V CB 1.923 33.253 31.823 -0.821 0.000 1.009 437 V HN 0.567 nan 8.190 nan 0.000 0.426 438 Q N 4.342 123.771 119.800 -0.618 0.000 2.310 438 Q HA 0.462 4.800 4.340 -0.003 0.000 0.270 438 Q C -1.705 174.003 176.000 -0.487 0.000 1.025 438 Q CA -0.238 55.328 55.803 -0.396 0.000 0.772 438 Q CB 2.193 30.824 28.738 -0.178 0.000 1.253 438 Q HN 0.683 nan 8.270 nan 0.000 0.450 439 F N 1.806 121.741 119.950 -0.026 0.000 2.408 439 F HA 0.335 4.860 4.527 -0.003 0.000 0.344 439 F C 0.460 176.285 175.800 0.042 0.000 1.112 439 F CA -0.341 57.677 58.000 0.030 0.000 1.096 439 F CB 1.186 40.221 39.000 0.058 0.000 1.129 439 F HN 0.256 nan 8.300 nan 0.000 0.486 440 Q N 4.936 124.866 119.800 0.215 0.000 2.533 440 Q HA 0.264 4.603 4.340 -0.003 0.000 0.251 440 Q C -2.646 173.427 176.000 0.122 0.000 0.966 440 Q CA -2.052 53.830 55.803 0.132 0.000 0.714 440 Q CB 2.103 30.887 28.738 0.075 0.000 1.284 440 Q HN 0.296 nan 8.270 nan 0.000 0.478 441 P HA 0.139 nan 4.420 nan 0.000 0.276 441 P C -0.702 176.610 177.300 0.020 0.000 1.235 441 P CA -0.379 62.759 63.100 0.062 0.000 0.772 441 P CB 0.773 32.509 31.700 0.060 0.000 0.871 442 I N 0.111 120.673 120.570 -0.014 0.000 2.354 442 I HA 0.850 5.018 4.170 -0.003 0.000 0.292 442 I C 0.192 176.266 176.117 -0.071 0.000 0.989 442 I CA -0.122 61.159 61.300 -0.032 0.000 1.188 442 I CB 1.351 39.332 38.000 -0.032 0.000 1.342 442 I HN 0.742 nan 8.210 nan 0.000 0.457 443 G N 3.955 112.719 108.800 -0.059 0.000 2.555 443 G HA2 -0.057 3.901 3.960 -0.003 0.000 0.686 443 G HA3 -0.057 3.901 3.960 -0.003 0.000 0.686 443 G C -1.023 173.847 174.900 -0.049 0.000 1.275 443 G CA -0.915 44.136 45.100 -0.083 0.000 0.871 443 G HN 0.924 nan 8.290 nan 0.000 0.603 444 E N 0.262 120.443 120.200 -0.031 0.000 2.366 444 E HA 0.510 4.858 4.350 -0.003 0.000 0.266 444 E C 1.164 177.806 176.600 0.070 0.000 1.051 444 E CA 0.033 56.443 56.400 0.016 0.000 0.884 444 E CB 1.340 31.050 29.700 0.018 0.000 1.006 444 E HN 0.962 nan 8.360 nan 0.000 0.417 445 A N 2.032 124.902 122.820 0.083 0.000 2.404 445 A HA -0.054 4.264 4.320 -0.003 0.000 0.258 445 A C 0.897 178.595 177.584 0.190 0.000 1.644 445 A CA 0.579 52.692 52.037 0.127 0.000 0.847 445 A CB 0.138 19.191 19.000 0.088 0.000 1.473 445 A HN 0.873 nan 8.150 nan 0.000 0.602 446 D N -2.363 118.141 120.400 0.173 0.000 2.680 446 D HA 0.062 4.700 4.640 -0.003 0.000 0.295 446 D C -1.471 174.904 176.300 0.125 0.000 1.097 446 D CA 0.457 54.573 54.000 0.193 0.000 0.952 446 D CB -0.153 40.779 40.800 0.220 0.000 1.491 446 D HN 0.402 nan 8.370 nan 0.000 0.486 447 P HA 0.378 nan 4.420 nan 0.000 0.240 447 P C -0.002 177.333 177.300 0.058 0.000 1.854 447 P CA 0.089 63.234 63.100 0.075 0.000 1.081 447 P CB 0.850 32.582 31.700 0.054 0.000 1.646 448 E N -0.094 120.141 120.200 0.058 0.000 2.192 448 E HA -0.024 4.324 4.350 -0.003 0.000 0.196 448 E C 1.739 178.359 176.600 0.034 0.000 0.922 448 E CA 0.672 57.087 56.400 0.025 0.000 0.924 448 E CB 0.159 29.854 29.700 -0.009 0.000 0.911 448 E HN 0.120 nan 8.360 nan 0.000 0.478 449 V N -1.500 118.444 119.914 0.050 0.000 3.235 449 V HA 0.332 4.451 4.120 -0.003 0.000 0.259 449 V C 1.043 177.234 176.094 0.161 0.000 1.133 449 V CA 0.656 63.002 62.300 0.078 0.000 1.128 449 V CB -0.603 31.245 31.823 0.040 0.000 0.757 449 V HN 0.376 nan 8.190 nan 0.000 0.469 450 G N 0.385 109.298 108.800 0.189 0.000 2.508 450 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.220 450 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.220 450 G C -0.218 174.835 174.900 0.256 0.000 1.287 450 G CA -0.206 45.001 45.100 0.179 0.000 0.916 450 G HN 0.786 nan 8.290 nan 0.000 0.574 451 S N 2.500 118.270 115.700 0.116 0.000 2.617 451 S HA 0.552 5.020 4.470 -0.003 0.000 0.269 451 S C -0.743 173.699 174.600 -0.264 0.000 1.292 451 S CA -0.224 57.958 58.200 -0.030 0.000 1.010 451 S CB 1.846 65.018 63.200 -0.047 0.000 0.944 451 S HN 0.685 nan 8.310 nan 0.000 0.536 452 P HA 0.044 nan 4.420 nan 0.000 0.225 452 P C -0.025 177.042 177.300 -0.389 0.000 1.156 452 P CA 0.790 63.266 63.100 -1.039 0.000 0.787 452 P CB 0.093 31.040 31.700 -1.255 0.000 0.802 453 T N 0.651 115.050 114.554 -0.257 0.000 2.916 453 T HA 0.311 4.659 4.350 -0.003 0.000 0.298 453 T C -0.538 174.081 174.700 -0.135 0.000 1.031 453 T CA -0.523 61.473 62.100 -0.174 0.000 0.993 453 T CB 2.111 70.892 68.868 -0.143 0.000 1.045 453 T HN -0.056 nan 8.240 nan 0.000 0.454 454 Q N 2.203 121.889 119.800 -0.190 0.000 2.245 454 Q HA 0.709 5.047 4.340 -0.003 0.000 0.256 454 Q C -0.843 175.078 176.000 -0.130 0.000 0.942 454 Q CA -0.645 55.054 55.803 -0.174 0.000 0.896 454 Q CB 2.645 31.126 28.738 -0.427 0.000 1.272 454 Q HN 0.549 nan 8.270 nan 0.000 0.442 455 M N 1.334 121.015 119.600 0.135 0.000 2.324 455 M HA 0.637 5.115 4.480 -0.003 0.000 0.288 455 M C -2.036 174.499 176.300 0.393 0.000 1.097 455 M CA -0.432 55.002 55.300 0.223 0.000 0.928 455 M CB 2.056 34.726 32.600 0.116 0.000 1.648 455 M HN 0.744 nan 8.290 nan 0.000 0.460 456 A N 4.030 127.086 122.820 0.393 0.000 2.343 456 A HA 0.790 5.108 4.320 -0.003 0.000 0.316 456 A C -1.513 176.021 177.584 -0.084 0.000 1.104 456 A CA -0.614 51.452 52.037 0.049 0.000 0.768 456 A CB 1.590 20.595 19.000 0.008 0.000 1.213 456 A HN 0.605 nan 8.150 nan 0.000 0.456 457 V N 3.166 122.907 119.914 -0.287 0.000 2.349 457 V HA 0.347 4.465 4.120 -0.003 0.000 0.284 457 V C -1.120 174.838 176.094 -0.227 0.000 1.014 457 V CA -0.189 62.041 62.300 -0.117 0.000 0.826 457 V CB 0.380 32.181 31.823 -0.035 0.000 1.009 457 V HN 0.711 nan 8.190 nan 0.000 0.431 458 F N 5.248 125.244 119.950 0.076 0.000 2.420 458 F HA 0.571 5.096 4.527 -0.003 0.000 0.352 458 F C 0.114 176.095 175.800 0.301 0.000 1.108 458 F CA -0.479 57.606 58.000 0.141 0.000 1.162 458 F CB 1.148 40.208 39.000 0.100 0.000 1.118 458 F HN 0.242 nan 8.300 nan 0.000 0.510 459 I N 3.558 124.378 120.570 0.416 0.000 2.362 459 I HA 0.163 4.331 4.170 -0.003 0.000 0.289 459 I C 0.238 176.482 176.117 0.212 0.000 0.994 459 I CA -0.640 60.841 61.300 0.302 0.000 1.158 459 I CB 0.627 38.709 38.000 0.136 0.000 1.315 459 I HN 0.498 nan 8.210 nan 0.000 0.451 460 H N 6.757 125.811 119.070 -0.027 0.000 2.871 460 H HA 0.253 4.808 4.556 -0.003 0.000 0.355 460 H C 0.116 175.294 175.328 -0.250 0.000 1.092 460 H CA 0.559 56.290 56.048 -0.529 0.000 1.420 460 H CB 0.812 30.330 29.762 -0.407 0.000 1.400 460 H HN 0.523 nan 8.280 nan 0.000 0.604 461 R N 0.000 120.300 120.500 -0.334 0.000 2.786 461 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 461 R CA 0.000 56.051 56.100 -0.081 0.000 0.921 461 R CB 0.000 30.203 30.300 -0.162 0.000 0.687 461 R HN 0.000 nan 8.270 nan 0.000 0.535