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 2pjl_1_B DATA FIRST_RESID 282 DATA SEQUENCE LEVLFQGPVN ALVSHLLVVE PEKLYAMXXX XXXXXXLPAV ATLSDLFDRE DATA SEQUENCE IVVTISWAKS IPGFSSLSLS DQMSVLQSVW MEVLVLGVAQ RSLPLQDELA DATA SEQUENCE FAEDLVLDEE GARAAGLGEL GAALLQLVRR LQALRLEREE YVLLKALALA DATA SEQUENCE NSDSVHIEDA EAVEQLREAL HEALLEYEAG XXXXXXXXXR RRAGRLLLTL DATA SEQUENCE PLLRQTAGKV LAHFYGVKLE GKVPMHKLFL EMLEAM 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 282 L HA 0.000 nan 4.340 nan 0.000 0.249 282 L C 0.000 176.706 176.870 -0.273 0.000 1.165 282 L CA 0.000 54.704 54.840 -0.226 0.000 0.813 282 L CB 0.000 41.890 42.059 -0.282 0.000 0.961 283 E N 0.617 120.741 120.200 -0.127 0.000 2.482 283 E HA -0.069 4.287 4.350 0.011 0.000 0.196 283 E C 1.983 178.569 176.600 -0.023 0.000 1.047 283 E CA 0.623 57.011 56.400 -0.021 0.000 0.869 283 E CB 0.470 30.257 29.700 0.145 0.000 0.836 283 E HN 0.300 nan 8.360 nan 0.000 0.520 284 V N 0.768 120.633 119.914 -0.081 0.000 2.594 284 V HA -0.211 3.915 4.120 0.011 0.000 0.253 284 V C 1.675 177.711 176.094 -0.098 0.000 1.069 284 V CA 1.383 63.645 62.300 -0.063 0.000 1.082 284 V CB -0.130 31.652 31.823 -0.067 0.000 0.680 284 V HN 0.313 nan 8.190 nan 0.000 0.469 285 L N -1.372 119.714 121.223 -0.228 0.000 2.291 285 L HA -0.043 4.303 4.340 0.011 0.000 0.214 285 L C 2.124 178.870 176.870 -0.207 0.000 1.120 285 L CA 1.347 56.023 54.840 -0.275 0.000 0.799 285 L CB -0.485 41.307 42.059 -0.445 0.000 0.925 285 L HN 0.309 nan 8.230 nan 0.000 0.446 286 F N -0.478 119.452 119.950 -0.033 0.000 2.512 286 F HA -0.080 4.454 4.527 0.010 0.000 0.296 286 F C 2.456 178.249 175.800 -0.012 0.000 1.110 286 F CA 0.296 58.287 58.000 -0.016 0.000 1.446 286 F CB 0.102 39.094 39.000 -0.014 0.000 1.092 286 F HN 0.077 nan 8.300 nan 0.000 0.554 287 Q N 0.169 120.055 119.800 0.142 0.000 2.204 287 Q HA 0.105 4.451 4.340 0.011 0.000 0.198 287 Q C 1.759 177.788 176.000 0.048 0.000 0.946 287 Q CA 0.556 56.407 55.803 0.081 0.000 0.859 287 Q CB -0.139 28.631 28.738 0.052 0.000 0.946 287 Q HN 0.348 nan 8.270 nan 0.000 0.474 288 G N 1.674 110.491 108.800 0.028 0.000 2.489 288 G HA2 0.271 4.238 3.960 0.011 0.000 0.271 288 G HA3 0.271 4.238 3.960 0.011 0.000 0.271 288 G C -2.259 172.659 174.900 0.030 0.000 1.427 288 G CA -0.797 44.312 45.100 0.016 0.000 1.057 288 G HN 0.036 nan 8.290 nan 0.000 0.532 289 P HA 0.177 nan 4.420 nan 0.000 0.281 289 P C 0.878 178.207 177.300 0.048 0.000 1.249 289 P CA -0.567 62.554 63.100 0.035 0.000 0.810 289 P CB 1.942 33.658 31.700 0.027 0.000 1.008 290 V N 2.331 122.288 119.914 0.071 0.000 2.594 290 V HA -0.225 3.901 4.120 0.011 0.000 0.253 290 V C 2.258 178.417 176.094 0.108 0.000 1.069 290 V CA 2.346 64.707 62.300 0.102 0.000 1.082 290 V CB -1.187 30.724 31.823 0.146 0.000 0.680 290 V HN 0.699 nan 8.190 nan 0.000 0.469 291 N N 1.486 120.245 118.700 0.098 0.000 2.149 291 N HA -0.178 4.568 4.740 0.011 0.000 0.188 291 N C 1.739 177.293 175.510 0.074 0.000 1.019 291 N CA 2.050 55.161 53.050 0.102 0.000 0.857 291 N CB -0.497 38.036 38.487 0.076 0.000 0.997 291 N HN 0.516 nan 8.380 nan 0.000 0.426 292 A N 1.308 124.156 122.820 0.047 0.000 2.016 292 A HA 0.119 4.445 4.320 0.011 0.000 0.217 292 A C 2.392 179.993 177.584 0.027 0.000 1.162 292 A CA 0.244 52.299 52.037 0.030 0.000 0.662 292 A CB -0.500 18.502 19.000 0.004 0.000 0.812 292 A HN 0.323 nan 8.150 nan 0.000 0.450 293 L N -0.166 121.065 121.223 0.013 0.000 2.044 293 L HA -0.114 4.233 4.340 0.011 0.000 0.205 293 L C 2.404 179.302 176.870 0.047 0.000 1.075 293 L CA 1.410 56.246 54.840 -0.006 0.000 0.747 293 L CB -0.286 41.758 42.059 -0.025 0.000 0.903 293 L HN 0.250 nan 8.230 nan 0.000 0.435 294 V N -0.099 119.845 119.914 0.049 0.000 2.332 294 V HA -0.296 3.830 4.120 0.011 0.000 0.248 294 V C 2.825 178.938 176.094 0.032 0.000 1.055 294 V CA 2.008 64.321 62.300 0.022 0.000 1.038 294 V CB -0.732 31.111 31.823 0.033 0.000 0.651 294 V HN 0.687 nan 8.190 nan 0.000 0.450 295 S N -0.443 115.291 115.700 0.058 0.000 2.428 295 S HA -0.251 4.226 4.470 0.011 0.000 0.230 295 S C 1.998 176.630 174.600 0.054 0.000 1.014 295 S CA 1.548 59.779 58.200 0.053 0.000 0.957 295 S CB -0.572 62.662 63.200 0.056 0.000 0.784 295 S HN 0.784 nan 8.310 nan 0.000 0.499 296 H N 1.307 120.361 119.070 -0.025 0.000 2.389 296 H HA 0.185 4.747 4.556 0.010 0.000 0.299 296 H C 1.815 177.122 175.328 -0.035 0.000 1.081 296 H CA 1.878 57.901 56.048 -0.041 0.000 1.345 296 H CB -0.357 29.358 29.762 -0.079 0.000 1.393 296 H HN 0.383 nan 8.280 nan 0.000 0.520 297 L N -0.283 120.915 121.223 -0.042 0.000 2.109 297 L HA -0.110 4.237 4.340 0.011 0.000 0.207 297 L C 2.299 179.147 176.870 -0.037 0.000 1.086 297 L CA 0.744 55.547 54.840 -0.062 0.000 0.760 297 L CB -0.303 41.750 42.059 -0.010 0.000 0.910 297 L HN 0.317 nan 8.230 nan 0.000 0.437 298 L N -1.041 120.168 121.223 -0.022 0.000 2.141 298 L HA -0.145 4.201 4.340 0.011 0.000 0.209 298 L C 2.399 179.263 176.870 -0.008 0.000 1.094 298 L CA 0.587 55.430 54.840 0.006 0.000 0.763 298 L CB -0.341 41.730 42.059 0.020 0.000 0.908 298 L HN 0.042 nan 8.230 nan 0.000 0.437 299 V N -0.362 119.518 119.914 -0.056 0.000 2.719 299 V HA -0.137 3.990 4.120 0.011 0.000 0.252 299 V C 2.129 178.169 176.094 -0.090 0.000 1.065 299 V CA 1.392 63.652 62.300 -0.066 0.000 1.086 299 V CB 0.334 32.114 31.823 -0.070 0.000 0.700 299 V HN 0.458 nan 8.190 nan 0.000 0.467 300 V N -2.809 117.013 119.914 -0.153 0.000 3.649 300 V HA 0.227 4.353 4.120 0.011 0.000 0.275 300 V C 0.856 177.031 176.094 0.135 0.000 1.281 300 V CA -0.049 62.197 62.300 -0.089 0.000 1.143 300 V CB -0.425 31.238 31.823 -0.267 0.000 0.892 300 V HN 0.336 nan 8.190 nan 0.000 0.441 301 E N 2.743 123.013 120.200 0.117 0.000 2.558 301 E HA 0.152 4.508 4.350 0.011 0.000 0.255 301 E C -2.123 174.522 176.600 0.076 0.000 0.968 301 E CA -1.089 55.380 56.400 0.114 0.000 0.939 301 E CB 0.503 30.248 29.700 0.076 0.000 0.921 301 E HN 0.425 nan 8.360 nan 0.000 0.477 302 P HA -0.062 nan 4.420 nan 0.000 0.265 302 P C -0.173 177.139 177.300 0.019 0.000 1.187 302 P CA 0.395 63.509 63.100 0.023 0.000 0.766 302 P CB 0.462 32.138 31.700 -0.039 0.000 0.820 303 E N 2.527 122.746 120.200 0.031 0.000 2.414 303 E HA -0.004 4.352 4.350 0.011 0.000 0.263 303 E C 0.136 176.755 176.600 0.032 0.000 1.000 303 E CA -0.160 56.263 56.400 0.038 0.000 0.914 303 E CB 0.437 30.168 29.700 0.051 0.000 0.948 303 E HN 0.249 nan 8.360 nan 0.000 0.444 304 K N 3.063 123.478 120.400 0.025 0.000 2.491 304 K HA 0.014 4.340 4.320 0.011 0.000 0.279 304 K C 0.024 176.624 176.600 -0.001 0.000 1.026 304 K CA 0.491 56.761 56.287 -0.028 0.000 1.070 304 K CB 0.055 32.517 32.500 -0.064 0.000 0.887 304 K HN 0.367 nan 8.250 nan 0.000 0.481 305 L N 3.904 125.089 121.223 -0.063 0.000 2.322 305 L HA 0.365 4.711 4.340 0.011 0.000 0.279 305 L C -0.380 176.435 176.870 -0.093 0.000 1.036 305 L CA -1.003 53.850 54.840 0.022 0.000 0.807 305 L CB 0.547 42.626 42.059 0.034 0.000 1.226 305 L HN 0.395 nan 8.230 nan 0.000 0.433 306 Y N 0.215 120.530 120.300 0.025 0.000 2.387 306 Y HA 0.466 5.023 4.550 0.011 0.000 0.336 306 Y C 0.746 176.666 175.900 0.035 0.000 1.067 306 Y CA -0.500 57.617 58.100 0.028 0.000 1.114 306 Y CB 1.986 40.458 38.460 0.020 0.000 1.208 306 Y HN 0.638 nan 8.280 nan 0.000 0.458 307 A N 2.001 124.920 122.820 0.166 0.000 1.887 307 A HA 0.288 4.614 4.320 0.011 0.000 0.212 307 A C 0.341 177.991 177.584 0.110 0.000 1.198 307 A CA 0.788 52.895 52.037 0.117 0.000 0.628 307 A CB -0.336 18.717 19.000 0.087 0.000 0.847 307 A HN 0.895 nan 8.150 nan 0.000 0.449 319 P HA 0.470 nan 4.420 nan 0.000 0.275 319 P C -0.461 176.845 177.300 0.010 0.000 1.228 319 P CA 0.119 63.229 63.100 0.017 0.000 0.786 319 P CB 0.862 32.576 31.700 0.023 0.000 0.927 320 A N 1.574 124.402 122.820 0.014 0.000 2.406 320 A HA 0.110 4.436 4.320 0.011 0.000 0.243 320 A C 1.512 179.105 177.584 0.015 0.000 1.082 320 A CA -0.394 51.650 52.037 0.012 0.000 0.786 320 A CB -0.022 18.986 19.000 0.013 0.000 1.029 320 A HN 0.411 nan 8.150 nan 0.000 0.495 321 V N 1.564 121.487 119.914 0.014 0.000 2.407 321 V HA -0.259 3.867 4.120 0.011 0.000 0.248 321 V C 2.966 179.079 176.094 0.032 0.000 1.055 321 V CA 2.465 64.778 62.300 0.021 0.000 1.049 321 V CB -1.478 30.357 31.823 0.019 0.000 0.662 321 V HN 1.014 nan 8.190 nan 0.000 0.455 322 A N 0.365 123.202 122.820 0.028 0.000 1.927 322 A HA -0.296 4.031 4.320 0.011 0.000 0.220 322 A C 2.395 180.002 177.584 0.038 0.000 1.185 322 A CA 2.845 54.901 52.037 0.032 0.000 0.639 322 A CB -1.032 17.982 19.000 0.023 0.000 0.820 322 A HN 0.553 nan 8.150 nan 0.000 0.451 323 T N 0.265 114.840 114.554 0.036 0.000 2.857 323 T HA 0.003 4.359 4.350 0.011 0.000 0.266 323 T C 1.784 176.515 174.700 0.053 0.000 1.048 323 T CA 1.352 63.477 62.100 0.042 0.000 1.139 323 T CB -0.357 68.534 68.868 0.038 0.000 0.874 323 T HN 0.389 nan 8.240 nan 0.000 0.455 324 L N 1.030 122.281 121.223 0.046 0.000 2.093 324 L HA -0.030 4.316 4.340 0.011 0.000 0.208 324 L C 2.901 179.819 176.870 0.081 0.000 1.085 324 L CA 0.898 55.768 54.840 0.049 0.000 0.755 324 L CB -0.695 41.377 42.059 0.022 0.000 0.904 324 L HN 0.258 nan 8.230 nan 0.000 0.435 325 S N 0.030 115.780 115.700 0.083 0.000 2.368 325 S HA -0.221 4.255 4.470 0.011 0.000 0.225 325 S C 1.625 176.300 174.600 0.126 0.000 1.030 325 S CA 1.762 60.034 58.200 0.120 0.000 0.999 325 S CB -0.192 63.063 63.200 0.092 0.000 0.844 325 S HN 0.390 nan 8.310 nan 0.000 0.459 326 D N 0.680 121.130 120.400 0.084 0.000 2.123 326 D HA -0.070 4.576 4.640 0.011 0.000 0.196 326 D C 1.854 178.200 176.300 0.077 0.000 0.992 326 D CA 0.885 54.925 54.000 0.066 0.000 0.833 326 D CB -0.387 40.444 40.800 0.051 0.000 0.954 326 D HN 0.316 nan 8.370 nan 0.000 0.455 327 L N -0.219 121.062 121.223 0.096 0.000 2.012 327 L HA -0.140 4.206 4.340 0.011 0.000 0.210 327 L C 1.986 178.943 176.870 0.146 0.000 1.073 327 L CA 1.560 56.465 54.840 0.108 0.000 0.748 327 L CB -0.866 41.257 42.059 0.107 0.000 0.891 327 L HN 0.016 nan 8.230 nan 0.000 0.431 328 F N 0.877 120.812 119.950 -0.025 0.000 2.095 328 F HA -0.249 4.283 4.527 0.010 0.000 0.298 328 F C 2.243 178.028 175.800 -0.026 0.000 1.104 328 F CA 2.005 59.971 58.000 -0.056 0.000 1.232 328 F CB -0.732 38.181 39.000 -0.145 0.000 0.987 328 F HN 0.248 nan 8.300 nan 0.000 0.475 329 D N -0.192 120.183 120.400 -0.041 0.000 2.149 329 D HA -0.175 4.471 4.640 0.011 0.000 0.198 329 D C 2.430 178.657 176.300 -0.121 0.000 0.990 329 D CA 1.373 55.291 54.000 -0.136 0.000 0.839 329 D CB -0.290 40.484 40.800 -0.044 0.000 0.948 329 D HN 0.361 nan 8.370 nan 0.000 0.460 330 R N 0.312 120.784 120.500 -0.046 0.000 2.127 330 R HA 0.048 4.395 4.340 0.011 0.000 0.217 330 R C 2.131 178.415 176.300 -0.028 0.000 1.074 330 R CA 0.453 56.538 56.100 -0.025 0.000 0.991 330 R CB -0.029 30.280 30.300 0.015 0.000 0.895 330 R HN 0.266 nan 8.270 nan 0.000 0.450 331 E N 0.807 120.997 120.200 -0.016 0.000 2.160 331 E HA -0.197 4.159 4.350 0.011 0.000 0.195 331 E C 1.820 178.403 176.600 -0.028 0.000 0.991 331 E CA 1.122 57.526 56.400 0.007 0.000 0.810 331 E CB -0.071 29.683 29.700 0.090 0.000 0.742 331 E HN 0.341 nan 8.360 nan 0.000 0.466 332 I N 0.009 120.482 120.570 -0.162 0.000 2.233 332 I HA -0.223 3.954 4.170 0.011 0.000 0.243 332 I C 2.293 178.312 176.117 -0.164 0.000 1.093 332 I CA 0.587 61.731 61.300 -0.259 0.000 1.380 332 I CB -0.168 37.528 38.000 -0.506 0.000 1.067 332 I HN -0.029 nan 8.210 nan 0.000 0.413 333 V N 0.362 120.202 119.914 -0.124 0.000 2.255 333 V HA -0.268 3.858 4.120 0.011 0.000 0.247 333 V C 2.456 178.536 176.094 -0.023 0.000 1.051 333 V CA 1.719 63.976 62.300 -0.071 0.000 1.018 333 V CB -0.486 31.306 31.823 -0.051 0.000 0.641 333 V HN 0.234 nan 8.190 nan 0.000 0.445 334 V N 0.003 119.913 119.914 -0.007 0.000 2.332 334 V HA -0.306 3.821 4.120 0.011 0.000 0.248 334 V C 2.587 178.720 176.094 0.065 0.000 1.055 334 V CA 2.767 65.083 62.300 0.027 0.000 1.038 334 V CB -0.819 31.012 31.823 0.013 0.000 0.651 334 V HN 0.671 nan 8.190 nan 0.000 0.450 335 T N -0.110 114.471 114.554 0.046 0.000 2.833 335 T HA -0.083 4.273 4.350 0.011 0.000 0.269 335 T C 1.724 176.531 174.700 0.179 0.000 1.054 335 T CA 1.573 63.734 62.100 0.102 0.000 1.135 335 T CB -0.182 68.756 68.868 0.116 0.000 0.869 335 T HN 0.380 nan 8.240 nan 0.000 0.466 336 I N 1.559 122.170 120.570 0.069 0.000 2.193 336 I HA -0.148 4.029 4.170 0.011 0.000 0.240 336 I C 2.848 178.995 176.117 0.050 0.000 1.084 336 I CA 1.296 62.616 61.300 0.033 0.000 1.365 336 I CB -0.444 37.540 38.000 -0.027 0.000 1.064 336 I HN 0.300 nan 8.210 nan 0.000 0.410 337 S N 0.427 116.163 115.700 0.061 0.000 2.400 337 S HA -0.276 4.200 4.470 0.011 0.000 0.232 337 S C 1.860 176.504 174.600 0.072 0.000 1.025 337 S CA 0.934 59.167 58.200 0.055 0.000 0.993 337 S CB -1.001 62.229 63.200 0.050 0.000 0.808 337 S HN 0.645 nan 8.310 nan 0.000 0.478 338 W N 2.552 123.809 121.300 -0.073 0.000 2.355 338 W HA 0.030 4.696 4.660 0.010 0.000 0.309 338 W C 2.535 178.972 176.519 -0.137 0.000 1.206 338 W CA 1.601 58.890 57.345 -0.094 0.000 1.284 338 W CB -0.765 28.641 29.460 -0.089 0.000 1.145 338 W HN 0.351 nan 8.180 nan 0.000 0.502 339 A N 0.715 123.402 122.820 -0.222 0.000 1.940 339 A HA -0.231 4.095 4.320 0.011 0.000 0.219 339 A C 1.942 179.160 177.584 -0.610 0.000 1.176 339 A CA 1.994 53.584 52.037 -0.745 0.000 0.631 339 A CB -0.797 17.811 19.000 -0.655 0.000 0.814 339 A HN 0.415 nan 8.150 nan 0.000 0.446 340 K N 0.001 120.274 120.400 -0.211 0.000 2.360 340 K HA -0.010 4.316 4.320 0.011 0.000 0.201 340 K C 1.183 177.757 176.600 -0.043 0.000 1.046 340 K CA 1.192 57.485 56.287 0.010 0.000 0.945 340 K CB -0.039 32.486 32.500 0.042 0.000 0.750 340 K HN 0.403 nan 8.250 nan 0.000 0.464 341 S N 0.403 115.995 115.700 -0.181 0.000 2.557 341 S HA 0.172 4.648 4.470 0.011 0.000 0.223 341 S C 0.277 174.774 174.600 -0.171 0.000 0.969 341 S CA -0.240 57.884 58.200 -0.127 0.000 0.927 341 S CB 0.332 63.450 63.200 -0.136 0.000 0.806 341 S HN 0.078 nan 8.310 nan 0.000 0.489 342 I N 3.903 124.269 120.570 -0.340 0.000 2.396 342 I HA 0.258 4.434 4.170 0.011 0.000 0.289 342 I C -2.583 173.487 176.117 -0.079 0.000 1.056 342 I CA -3.011 58.112 61.300 -0.295 0.000 1.365 342 I CB 0.059 37.771 38.000 -0.481 0.000 1.407 342 I HN -0.123 nan 8.210 nan 0.000 0.509 343 P HA 0.170 nan 4.420 nan 0.000 0.263 343 P C 0.880 178.275 177.300 0.159 0.000 1.195 343 P CA 0.681 63.673 63.100 -0.180 0.000 0.762 343 P CB 0.634 31.903 31.700 -0.719 0.000 0.799 344 G N 2.958 111.880 108.800 0.203 0.000 2.345 344 G HA2 -0.381 3.586 3.960 0.011 0.000 0.218 344 G HA3 -0.381 3.586 3.960 0.011 0.000 0.218 344 G C 0.959 175.956 174.900 0.163 0.000 1.058 344 G CA 0.186 45.444 45.100 0.263 0.000 0.632 344 G HN 0.471 nan 8.290 nan 0.000 0.508 345 F N 2.807 122.769 119.950 0.021 0.000 2.091 345 F HA -0.018 4.515 4.527 0.010 0.000 0.299 345 F C 2.649 178.444 175.800 -0.009 0.000 1.103 345 F CA 2.744 60.737 58.000 -0.012 0.000 1.228 345 F CB -0.223 38.737 39.000 -0.068 0.000 0.984 345 F HN 0.201 nan 8.300 nan 0.000 0.477 346 S N -0.663 115.074 115.700 0.062 0.000 2.515 346 S HA -0.130 4.346 4.470 0.011 0.000 0.231 346 S C 2.035 176.593 174.600 -0.071 0.000 0.987 346 S CA 0.911 59.095 58.200 -0.026 0.000 0.936 346 S CB -0.619 62.609 63.200 0.046 0.000 0.766 346 S HN 0.583 nan 8.310 nan 0.000 0.528 347 S N 1.055 116.725 115.700 -0.050 0.000 2.522 347 S HA 0.160 4.636 4.470 0.011 0.000 0.227 347 S C 0.539 175.089 174.600 -0.082 0.000 0.986 347 S CA -0.104 58.071 58.200 -0.042 0.000 0.929 347 S CB -0.532 62.668 63.200 0.001 0.000 0.769 347 S HN 0.353 nan 8.310 nan 0.000 0.529 348 L N 2.939 124.065 121.223 -0.162 0.000 2.418 348 L HA 0.371 4.717 4.340 0.011 0.000 0.265 348 L C 0.822 177.590 176.870 -0.170 0.000 1.143 348 L CA -0.731 53.999 54.840 -0.184 0.000 0.809 348 L CB 0.687 42.570 42.059 -0.293 0.000 1.124 348 L HN 0.243 nan 8.230 nan 0.000 0.456 349 S N 1.267 116.899 115.700 -0.115 0.000 2.573 349 S HA 0.153 4.629 4.470 0.011 0.000 0.277 349 S C 1.190 175.732 174.600 -0.097 0.000 1.346 349 S CA -0.695 57.455 58.200 -0.083 0.000 1.034 349 S CB 0.677 63.848 63.200 -0.049 0.000 0.879 349 S HN 0.560 nan 8.310 nan 0.000 0.528 350 L N 1.463 122.649 121.223 -0.061 0.000 2.081 350 L HA -0.153 4.194 4.340 0.011 0.000 0.212 350 L C 3.015 179.879 176.870 -0.010 0.000 1.080 350 L CA 1.738 56.555 54.840 -0.038 0.000 0.754 350 L CB -0.870 41.184 42.059 -0.008 0.000 0.893 350 L HN 0.922 nan 8.230 nan 0.000 0.433 351 S N -0.370 115.329 115.700 -0.001 0.000 2.368 351 S HA -0.185 4.291 4.470 0.011 0.000 0.224 351 S C 1.568 176.190 174.600 0.037 0.000 1.029 351 S CA 1.614 59.834 58.200 0.034 0.000 0.988 351 S CB -0.141 63.077 63.200 0.029 0.000 0.838 351 S HN 0.403 nan 8.310 nan 0.000 0.462 352 D N 0.867 121.260 120.400 -0.011 0.000 2.183 352 D HA 0.016 4.662 4.640 0.011 0.000 0.203 352 D C 2.271 178.524 176.300 -0.079 0.000 0.969 352 D CA 0.735 54.720 54.000 -0.025 0.000 0.842 352 D CB -0.245 40.524 40.800 -0.051 0.000 0.957 352 D HN 0.532 nan 8.370 nan 0.000 0.484 353 Q N -0.444 119.246 119.800 -0.183 0.000 2.084 353 Q HA -0.087 4.260 4.340 0.011 0.000 0.202 353 Q C 2.165 178.220 176.000 0.091 0.000 0.978 353 Q CA 0.976 56.597 55.803 -0.303 0.000 0.844 353 Q CB -0.025 28.494 28.738 -0.364 0.000 0.898 353 Q HN 0.353 nan 8.270 nan 0.000 0.426 354 M N -0.243 119.402 119.600 0.074 0.000 2.099 354 M HA -0.131 4.355 4.480 0.011 0.000 0.262 354 M C 2.316 178.645 176.300 0.048 0.000 1.067 354 M CA 1.164 56.511 55.300 0.078 0.000 1.124 354 M CB -0.250 32.469 32.600 0.199 0.000 1.353 354 M HN 0.082 nan 8.290 nan 0.000 0.410 355 S N 0.515 116.274 115.700 0.099 0.000 2.368 355 S HA -0.104 4.372 4.470 0.011 0.000 0.225 355 S C 2.026 176.698 174.600 0.120 0.000 1.030 355 S CA 1.191 59.454 58.200 0.104 0.000 0.999 355 S CB -0.439 62.847 63.200 0.144 0.000 0.844 355 S HN 0.229 nan 8.310 nan 0.000 0.459 356 V N 1.996 121.999 119.914 0.148 0.000 2.287 356 V HA -0.177 3.949 4.120 0.011 0.000 0.248 356 V C 2.207 178.441 176.094 0.232 0.000 1.053 356 V CA 1.618 64.044 62.300 0.210 0.000 1.027 356 V CB -0.629 31.373 31.823 0.297 0.000 0.646 356 V HN 0.400 nan 8.190 nan 0.000 0.447 357 L N -0.770 120.599 121.223 0.243 0.000 2.056 357 L HA -0.170 4.176 4.340 0.011 0.000 0.207 357 L C 2.809 179.791 176.870 0.188 0.000 1.078 357 L CA 1.266 56.222 54.840 0.194 0.000 0.749 357 L CB -0.569 41.571 42.059 0.134 0.000 0.901 357 L HN 0.319 nan 8.230 nan 0.000 0.433 358 Q N -0.139 119.686 119.800 0.042 0.000 2.112 358 Q HA -0.227 4.120 4.340 0.011 0.000 0.206 358 Q C 2.424 178.580 176.000 0.260 0.000 0.987 358 Q CA 2.171 58.020 55.803 0.077 0.000 0.858 358 Q CB -0.443 28.229 28.738 -0.110 0.000 0.905 358 Q HN 0.648 nan 8.270 nan 0.000 0.420 359 S N -0.656 115.154 115.700 0.183 0.000 2.461 359 S HA -0.027 4.449 4.470 0.011 0.000 0.228 359 S C 1.744 176.418 174.600 0.124 0.000 1.005 359 S CA 0.966 59.257 58.200 0.151 0.000 0.942 359 S CB 0.029 63.310 63.200 0.134 0.000 0.776 359 S HN 0.250 nan 8.310 nan 0.000 0.514 360 V N -2.798 117.211 119.914 0.159 0.000 3.382 360 V HA 0.333 4.460 4.120 0.011 0.000 0.296 360 V C 1.856 178.007 176.094 0.096 0.000 1.529 360 V CA -0.347 62.012 62.300 0.098 0.000 1.048 360 V CB -1.144 30.748 31.823 0.115 0.000 0.878 360 V HN 0.681 nan 8.190 nan 0.000 0.442 361 W N 0.652 121.965 121.300 0.020 0.000 2.342 361 W HA -0.172 4.493 4.660 0.008 0.000 0.297 361 W C 1.660 178.176 176.519 -0.005 0.000 1.213 361 W CA 1.645 58.989 57.345 -0.002 0.000 1.251 361 W CB -0.771 28.670 29.460 -0.031 0.000 1.136 361 W HN 0.406 nan 8.180 nan 0.000 0.526 362 M N 1.840 120.961 119.600 -0.798 0.000 2.419 362 M HA -0.032 4.455 4.480 0.011 0.000 0.264 362 M C 1.953 178.074 176.300 -0.297 0.000 1.082 362 M CA 1.639 56.502 55.300 -0.730 0.000 1.119 362 M CB -0.552 31.554 32.600 -0.824 0.000 1.398 362 M HN 0.021 nan 8.290 nan 0.000 0.453 363 E N -1.275 118.814 120.200 -0.185 0.000 2.152 363 E HA -0.129 4.227 4.350 0.011 0.000 0.192 363 E C 1.916 178.464 176.600 -0.087 0.000 0.983 363 E CA 1.240 57.583 56.400 -0.094 0.000 0.818 363 E CB -0.110 29.565 29.700 -0.041 0.000 0.758 363 E HN 0.318 nan 8.360 nan 0.000 0.467 364 V N 1.514 121.369 119.914 -0.099 0.000 2.358 364 V HA -0.240 3.887 4.120 0.011 0.000 0.246 364 V C 2.271 178.253 176.094 -0.187 0.000 1.047 364 V CA 1.386 63.575 62.300 -0.185 0.000 1.035 364 V CB -0.352 31.321 31.823 -0.250 0.000 0.658 364 V HN 0.264 nan 8.190 nan 0.000 0.452 365 L N -0.618 120.524 121.223 -0.134 0.000 2.005 365 L HA -0.134 4.213 4.340 0.011 0.000 0.207 365 L C 2.513 179.344 176.870 -0.066 0.000 1.072 365 L CA 1.200 55.987 54.840 -0.088 0.000 0.744 365 L CB -0.569 41.460 42.059 -0.051 0.000 0.895 365 L HN 0.178 nan 8.230 nan 0.000 0.433 366 V N 0.003 119.873 119.914 -0.073 0.000 2.332 366 V HA -0.307 3.820 4.120 0.011 0.000 0.248 366 V C 2.368 178.432 176.094 -0.051 0.000 1.055 366 V CA 1.719 63.989 62.300 -0.050 0.000 1.038 366 V CB -0.373 31.419 31.823 -0.052 0.000 0.651 366 V HN 0.322 nan 8.190 nan 0.000 0.450 367 L N 0.881 122.080 121.223 -0.039 0.000 2.109 367 L HA 0.071 4.418 4.340 0.011 0.000 0.207 367 L C 2.329 179.222 176.870 0.037 0.000 1.086 367 L CA 2.145 56.992 54.840 0.012 0.000 0.760 367 L CB -1.224 40.864 42.059 0.049 0.000 0.910 367 L HN 0.265 nan 8.230 nan 0.000 0.437 368 G N -0.882 107.924 108.800 0.011 0.000 2.459 368 G HA2 -0.242 3.724 3.960 0.011 0.000 0.217 368 G HA3 -0.242 3.724 3.960 0.011 0.000 0.217 368 G C 1.534 176.356 174.900 -0.129 0.000 1.183 368 G CA 1.261 46.342 45.100 -0.030 0.000 0.776 368 G HN 0.302 nan 8.290 nan 0.000 0.552 369 V N 1.643 121.489 119.914 -0.114 0.000 2.332 369 V HA -0.163 3.963 4.120 0.011 0.000 0.248 369 V C 3.320 179.285 176.094 -0.215 0.000 1.055 369 V CA 2.124 64.320 62.300 -0.173 0.000 1.038 369 V CB -0.979 30.747 31.823 -0.162 0.000 0.651 369 V HN 0.509 nan 8.190 nan 0.000 0.450 370 A N 0.082 122.800 122.820 -0.169 0.000 1.898 370 A HA -0.283 4.043 4.320 0.011 0.000 0.216 370 A C 2.226 179.692 177.584 -0.197 0.000 1.181 370 A CA 2.101 54.041 52.037 -0.162 0.000 0.620 370 A CB -0.547 18.390 19.000 -0.104 0.000 0.819 370 A HN 0.608 nan 8.150 nan 0.000 0.442 371 Q N 0.445 120.083 119.800 -0.270 0.000 2.030 371 Q HA -0.187 4.159 4.340 0.011 0.000 0.204 371 Q C 1.961 177.768 176.000 -0.321 0.000 0.986 371 Q CA 2.239 57.801 55.803 -0.400 0.000 0.843 371 Q CB -0.466 27.722 28.738 -0.917 0.000 0.904 371 Q HN 0.626 nan 8.270 nan 0.000 0.420 372 R N 0.007 120.325 120.500 -0.303 0.000 2.303 372 R HA -0.013 4.333 4.340 0.011 0.000 0.225 372 R C 1.510 177.692 176.300 -0.197 0.000 1.114 372 R CA 1.119 57.079 56.100 -0.233 0.000 1.007 372 R CB -0.029 30.145 30.300 -0.211 0.000 0.861 372 R HN 0.231 nan 8.270 nan 0.000 0.471 373 S N 0.242 115.821 115.700 -0.202 0.000 2.523 373 S HA 0.184 4.661 4.470 0.011 0.000 0.217 373 S C 1.695 176.210 174.600 -0.140 0.000 0.996 373 S CA -0.289 57.804 58.200 -0.180 0.000 0.921 373 S CB 0.314 63.385 63.200 -0.215 0.000 0.829 373 S HN 0.155 nan 8.310 nan 0.000 0.495 374 L N 2.140 123.279 121.223 -0.139 0.000 2.042 374 L HA -0.045 4.301 4.340 0.011 0.000 0.210 374 L C -0.826 175.993 176.870 -0.085 0.000 1.076 374 L CA 1.202 55.978 54.840 -0.106 0.000 0.749 374 L CB -1.754 40.240 42.059 -0.107 0.000 0.893 374 L HN 0.198 nan 8.230 nan 0.000 0.432 375 P HA 0.078 nan 4.420 nan 0.000 0.258 375 P C -0.028 177.233 177.300 -0.064 0.000 1.403 375 P CA 0.685 63.745 63.100 -0.067 0.000 0.826 375 P CB 0.033 31.693 31.700 -0.066 0.000 1.414 376 L N -0.864 120.315 121.223 -0.072 0.000 2.279 376 L HA 0.511 4.857 4.340 0.011 0.000 0.262 376 L C 0.188 177.023 176.870 -0.059 0.000 1.019 376 L CA -0.957 53.843 54.840 -0.067 0.000 0.823 376 L CB 2.337 44.346 42.059 -0.084 0.000 1.358 376 L HN -0.188 nan 8.230 nan 0.000 0.432 377 Q N 1.156 120.926 119.800 -0.049 0.000 2.309 377 Q HA 0.172 4.519 4.340 0.011 0.000 0.270 377 Q C -1.258 174.719 176.000 -0.039 0.000 1.023 377 Q CA -0.321 55.457 55.803 -0.041 0.000 0.758 377 Q CB 1.371 30.090 28.738 -0.031 0.000 1.247 377 Q HN 0.649 nan 8.270 nan 0.000 0.455 378 D N 2.453 122.828 120.400 -0.041 0.000 2.911 378 D HA -0.187 4.459 4.640 0.011 0.000 0.227 378 D C -0.933 175.345 176.300 -0.037 0.000 1.164 378 D CA 1.430 55.409 54.000 -0.035 0.000 0.782 378 D CB -0.323 40.463 40.800 -0.023 0.000 1.094 378 D HN 0.661 nan 8.370 nan 0.000 0.425 379 E N -1.020 119.145 120.200 -0.059 0.000 2.408 379 E HA 0.679 5.036 4.350 0.011 0.000 0.275 379 E C -0.454 176.063 176.600 -0.139 0.000 0.935 379 E CA -0.822 55.536 56.400 -0.068 0.000 0.775 379 E CB 1.996 31.664 29.700 -0.053 0.000 1.277 379 E HN -0.061 nan 8.360 nan 0.000 0.455 380 L N 1.187 122.287 121.223 -0.204 0.000 2.385 380 L HA 0.590 4.936 4.340 0.011 0.000 0.273 380 L C -0.620 175.944 176.870 -0.510 0.000 0.990 380 L CA -0.873 53.691 54.840 -0.461 0.000 0.821 380 L CB 1.927 43.519 42.059 -0.779 0.000 1.279 380 L HN 0.583 nan 8.230 nan 0.000 0.412 381 A N 2.806 125.364 122.820 -0.436 0.000 2.798 381 A HA 0.397 4.723 4.320 0.011 0.000 0.316 381 A C 0.419 177.817 177.584 -0.310 0.000 1.506 381 A CA -0.170 51.695 52.037 -0.287 0.000 1.162 381 A CB -0.583 18.295 19.000 -0.204 0.000 1.138 381 A HN 0.746 nan 8.150 nan 0.000 0.532 382 F N 1.525 121.444 119.950 -0.052 0.000 2.456 382 F HA 0.300 4.833 4.527 0.010 0.000 0.298 382 F C 1.467 177.240 175.800 -0.045 0.000 1.104 382 F CA 1.360 59.338 58.000 -0.037 0.000 1.435 382 F CB 0.269 39.260 39.000 -0.015 0.000 1.078 382 F HN 0.591 nan 8.300 nan 0.000 0.546 383 A N -0.835 122.034 122.820 0.082 0.000 2.557 383 A HA 0.419 4.746 4.320 0.011 0.000 0.292 383 A C 0.549 178.056 177.584 -0.128 0.000 1.139 383 A CA -0.527 51.494 52.037 -0.027 0.000 0.665 383 A CB 0.418 19.427 19.000 0.015 0.000 1.285 383 A HN -0.024 nan 8.150 nan 0.000 0.433 384 E N -0.020 119.997 120.200 -0.306 0.000 2.153 384 E HA -0.180 4.177 4.350 0.011 0.000 0.194 384 E C 0.407 176.885 176.600 -0.203 0.000 0.988 384 E CA 2.074 58.227 56.400 -0.413 0.000 0.811 384 E CB 0.106 29.170 29.700 -1.059 0.000 0.746 384 E HN 0.619 nan 8.360 nan 0.000 0.466 385 D N -0.816 119.525 120.400 -0.097 0.000 2.593 385 D HA 0.107 4.754 4.640 0.011 0.000 0.241 385 D C -0.578 175.750 176.300 0.046 0.000 1.257 385 D CA -0.336 53.687 54.000 0.038 0.000 0.828 385 D CB 0.137 41.033 40.800 0.161 0.000 1.049 385 D HN 0.045 nan 8.370 nan 0.000 0.490 386 L N 0.731 121.975 121.223 0.035 0.000 2.529 386 L HA 0.416 4.762 4.340 0.011 0.000 0.260 386 L C -1.713 175.218 176.870 0.102 0.000 0.997 386 L CA -0.723 54.168 54.840 0.085 0.000 0.885 386 L CB 1.853 43.984 42.059 0.121 0.000 1.185 386 L HN -0.121 nan 8.230 nan 0.000 0.442 387 V N 6.005 125.963 119.914 0.073 0.000 2.409 387 V HA 0.574 4.700 4.120 0.011 0.000 0.291 387 V C -0.298 175.847 176.094 0.084 0.000 1.020 387 V CA -0.448 61.879 62.300 0.044 0.000 0.848 387 V CB 1.771 33.589 31.823 -0.008 0.000 0.990 387 V HN 0.525 nan 8.190 nan 0.000 0.430 388 L N 4.622 125.927 121.223 0.136 0.000 2.408 388 L HA 0.596 4.942 4.340 0.011 0.000 0.268 388 L C -0.338 176.598 176.870 0.110 0.000 0.986 388 L CA -0.828 54.108 54.840 0.159 0.000 0.820 388 L CB 2.339 44.563 42.059 0.276 0.000 1.303 388 L HN 0.697 nan 8.230 nan 0.000 0.411 389 D N 0.539 120.976 120.400 0.063 0.000 2.440 389 D HA -0.005 4.641 4.640 0.011 0.000 0.269 389 D C 0.708 177.040 176.300 0.053 0.000 1.249 389 D CA -0.425 53.598 54.000 0.038 0.000 1.055 389 D CB 0.649 41.458 40.800 0.015 0.000 1.104 389 D HN 0.564 nan 8.370 nan 0.000 0.561 390 E N -1.001 119.216 120.200 0.028 0.000 2.204 390 E HA -0.176 4.181 4.350 0.011 0.000 0.195 390 E C 1.547 178.153 176.600 0.011 0.000 0.990 390 E CA 0.780 57.193 56.400 0.021 0.000 0.821 390 E CB 0.213 29.916 29.700 0.005 0.000 0.750 390 E HN 0.360 nan 8.360 nan 0.000 0.477 391 E N -0.700 119.506 120.200 0.009 0.000 2.076 391 E HA -0.089 4.267 4.350 0.011 0.000 0.190 391 E C 2.044 178.644 176.600 -0.000 0.000 0.979 391 E CA 0.955 57.355 56.400 0.001 0.000 0.807 391 E CB -0.166 29.534 29.700 0.001 0.000 0.761 391 E HN 0.327 nan 8.360 nan 0.000 0.454 392 G N 1.066 109.874 108.800 0.014 0.000 2.448 392 G HA2 -0.131 3.836 3.960 0.011 0.000 0.218 392 G HA3 -0.131 3.836 3.960 0.011 0.000 0.218 392 G C 1.685 176.583 174.900 -0.004 0.000 1.135 392 G CA 0.888 45.996 45.100 0.013 0.000 0.784 392 G HN 0.326 nan 8.290 nan 0.000 0.543 393 A N 0.907 123.738 122.820 0.019 0.000 1.855 393 A HA 0.011 4.337 4.320 0.011 0.000 0.215 393 A C 2.297 179.818 177.584 -0.105 0.000 1.191 393 A CA 1.787 53.800 52.037 -0.039 0.000 0.613 393 A CB -0.469 18.574 19.000 0.072 0.000 0.829 393 A HN 0.332 nan 8.150 nan 0.000 0.442 394 R N -0.467 119.993 120.500 -0.066 0.000 2.120 394 R HA -0.051 4.296 4.340 0.011 0.000 0.234 394 R C 2.083 178.347 176.300 -0.061 0.000 1.123 394 R CA 1.295 57.352 56.100 -0.072 0.000 0.975 394 R CB -0.311 29.961 30.300 -0.047 0.000 0.866 394 R HN 0.444 nan 8.270 nan 0.000 0.446 395 A N 0.040 122.832 122.820 -0.047 0.000 2.067 395 A HA 0.106 4.433 4.320 0.011 0.000 0.217 395 A C 2.026 179.581 177.584 -0.049 0.000 1.156 395 A CA 1.053 53.067 52.037 -0.038 0.000 0.683 395 A CB -0.203 18.782 19.000 -0.023 0.000 0.808 395 A HN 0.456 nan 8.150 nan 0.000 0.455 396 A N -1.590 121.184 122.820 -0.076 0.000 2.208 396 A HA 0.421 4.747 4.320 0.011 0.000 0.209 396 A C 1.582 179.107 177.584 -0.098 0.000 1.161 396 A CA 1.153 53.133 52.037 -0.094 0.000 0.782 396 A CB -0.632 18.278 19.000 -0.149 0.000 0.816 396 A HN 1.768 nan 8.150 nan 0.000 0.477 397 G N -1.408 107.334 108.800 -0.096 0.000 2.145 397 G HA2 -0.150 3.817 3.960 0.011 0.000 0.176 397 G HA3 -0.150 3.817 3.960 0.011 0.000 0.176 397 G C 0.317 175.160 174.900 -0.095 0.000 1.013 397 G CA 0.142 45.203 45.100 -0.066 0.000 0.689 397 G HN 0.403 nan 8.290 nan 0.000 0.506 398 L N 0.349 121.425 121.223 -0.245 0.000 2.700 398 L HA 0.427 4.774 4.340 0.011 0.000 0.234 398 L C 2.071 178.566 176.870 -0.625 0.000 1.156 398 L CA 0.426 54.929 54.840 -0.562 0.000 0.946 398 L CB -0.196 41.593 42.059 -0.449 0.000 1.216 398 L HN 0.837 nan 8.230 nan 0.000 0.493 399 G N 1.244 109.888 108.800 -0.259 0.000 2.629 399 G HA2 -0.335 3.631 3.960 0.011 0.000 0.313 399 G HA3 -0.335 3.631 3.960 0.011 0.000 0.313 399 G C 0.589 175.408 174.900 -0.135 0.000 1.217 399 G CA 0.353 45.380 45.100 -0.121 0.000 0.994 399 G HN 0.367 nan 8.290 nan 0.000 0.549 400 E N 0.953 121.082 120.200 -0.118 0.000 2.496 400 E HA 0.317 4.673 4.350 0.011 0.000 0.200 400 E C 2.405 178.951 176.600 -0.090 0.000 1.016 400 E CA -0.110 56.241 56.400 -0.081 0.000 0.962 400 E CB 0.267 29.941 29.700 -0.044 0.000 1.071 400 E HN 0.531 nan 8.360 nan 0.000 0.457 401 L N 0.011 121.141 121.223 -0.155 0.000 2.191 401 L HA -0.092 4.254 4.340 0.011 0.000 0.212 401 L C 2.326 179.179 176.870 -0.028 0.000 1.103 401 L CA 1.261 56.032 54.840 -0.115 0.000 0.769 401 L CB -0.610 41.332 42.059 -0.195 0.000 0.908 401 L HN 0.218 nan 8.230 nan 0.000 0.438 402 G N 0.190 108.987 108.800 -0.006 0.000 2.491 402 G HA2 -0.341 3.625 3.960 0.011 0.000 0.218 402 G HA3 -0.341 3.625 3.960 0.011 0.000 0.218 402 G C 1.788 176.693 174.900 0.009 0.000 1.180 402 G CA 1.012 46.140 45.100 0.047 0.000 0.774 402 G HN 0.479 nan 8.290 nan 0.000 0.562 403 A N 1.092 123.906 122.820 -0.010 0.000 1.908 403 A HA 0.202 4.528 4.320 0.011 0.000 0.218 403 A C 2.851 180.425 177.584 -0.017 0.000 1.181 403 A CA 2.553 54.581 52.037 -0.015 0.000 0.627 403 A CB -0.876 18.113 19.000 -0.017 0.000 0.818 403 A HN 0.925 nan 8.150 nan 0.000 0.445 404 A N -0.398 122.410 122.820 -0.019 0.000 1.877 404 A HA -0.029 4.298 4.320 0.011 0.000 0.216 404 A C 2.169 179.741 177.584 -0.020 0.000 1.186 404 A CA 1.544 53.569 52.037 -0.019 0.000 0.620 404 A CB -0.609 18.379 19.000 -0.020 0.000 0.822 404 A HN 0.470 nan 8.150 nan 0.000 0.443 405 L N -0.737 120.477 121.223 -0.015 0.000 2.093 405 L HA -0.121 4.226 4.340 0.011 0.000 0.208 405 L C 2.469 179.309 176.870 -0.050 0.000 1.085 405 L CA 0.793 55.616 54.840 -0.029 0.000 0.755 405 L CB -0.425 41.626 42.059 -0.013 0.000 0.904 405 L HN 0.348 nan 8.230 nan 0.000 0.435 406 L N -1.072 120.126 121.223 -0.043 0.000 2.109 406 L HA -0.176 4.171 4.340 0.011 0.000 0.207 406 L C 2.744 179.590 176.870 -0.040 0.000 1.086 406 L CA 0.920 55.730 54.840 -0.049 0.000 0.760 406 L CB -0.482 41.553 42.059 -0.040 0.000 0.910 406 L HN 0.331 nan 8.230 nan 0.000 0.437 407 Q N -0.190 119.592 119.800 -0.030 0.000 2.096 407 Q HA -0.258 4.088 4.340 0.011 0.000 0.204 407 Q C 2.285 178.268 176.000 -0.027 0.000 0.982 407 Q CA 1.656 57.444 55.803 -0.025 0.000 0.850 407 Q CB -0.237 28.489 28.738 -0.020 0.000 0.901 407 Q HN 0.371 nan 8.270 nan 0.000 0.422 408 L N -0.056 121.148 121.223 -0.031 0.000 2.093 408 L HA -0.116 4.231 4.340 0.011 0.000 0.208 408 L C 2.129 178.975 176.870 -0.040 0.000 1.085 408 L CA 1.215 56.036 54.840 -0.032 0.000 0.755 408 L CB -0.430 41.609 42.059 -0.033 0.000 0.904 408 L HN -0.072 nan 8.230 nan 0.000 0.435 409 V N 0.001 119.882 119.914 -0.055 0.000 2.307 409 V HA -0.259 3.867 4.120 0.011 0.000 0.245 409 V C 2.742 178.806 176.094 -0.051 0.000 1.045 409 V CA 2.002 64.262 62.300 -0.067 0.000 1.024 409 V CB -0.596 31.174 31.823 -0.089 0.000 0.651 409 V HN 0.454 nan 8.190 nan 0.000 0.449 410 R N -0.376 120.099 120.500 -0.042 0.000 2.091 410 R HA -0.216 4.130 4.340 0.011 0.000 0.238 410 R C 2.477 178.762 176.300 -0.025 0.000 1.136 410 R CA 1.715 57.795 56.100 -0.032 0.000 0.959 410 R CB -0.399 29.885 30.300 -0.027 0.000 0.856 410 R HN 0.297 nan 8.270 nan 0.000 0.437 411 R N 1.229 121.715 120.500 -0.022 0.000 2.073 411 R HA -0.072 4.274 4.340 0.011 0.000 0.234 411 R C 2.034 178.327 176.300 -0.012 0.000 1.134 411 R CA 1.438 57.530 56.100 -0.014 0.000 0.952 411 R CB -0.523 29.770 30.300 -0.012 0.000 0.850 411 R HN 0.197 nan 8.270 nan 0.000 0.433 412 L N -0.067 121.145 121.223 -0.018 0.000 2.291 412 L HA -0.063 4.283 4.340 0.011 0.000 0.214 412 L C 2.315 179.173 176.870 -0.020 0.000 1.120 412 L CA 1.048 55.879 54.840 -0.015 0.000 0.799 412 L CB -0.292 41.752 42.059 -0.025 0.000 0.925 412 L HN 0.317 nan 8.230 nan 0.000 0.446 413 Q N -0.172 119.612 119.800 -0.027 0.000 2.212 413 Q HA -0.005 4.341 4.340 0.011 0.000 0.199 413 Q C 2.173 178.163 176.000 -0.016 0.000 0.950 413 Q CA 0.982 56.769 55.803 -0.028 0.000 0.863 413 Q CB -0.024 28.692 28.738 -0.035 0.000 0.944 413 Q HN 0.495 nan 8.270 nan 0.000 0.465 414 A N 0.164 122.977 122.820 -0.012 0.000 2.264 414 A HA 0.000 4.327 4.320 0.011 0.000 0.207 414 A C 1.364 178.948 177.584 0.001 0.000 1.196 414 A CA 0.747 52.780 52.037 -0.006 0.000 0.778 414 A CB -0.126 18.871 19.000 -0.005 0.000 0.779 414 A HN 0.290 nan 8.150 nan 0.000 0.483 415 L N -2.863 118.362 121.223 0.003 0.000 3.217 415 L HA 0.273 4.619 4.340 0.011 0.000 0.288 415 L C 0.443 177.322 176.870 0.016 0.000 1.202 415 L CA -0.444 54.403 54.840 0.012 0.000 1.027 415 L CB 0.305 42.374 42.059 0.017 0.000 1.427 415 L HN 0.245 nan 8.230 nan 0.000 0.600 416 R N 1.684 122.188 120.500 0.007 0.000 3.205 416 R HA -0.175 4.171 4.340 0.011 0.000 0.249 416 R C -0.236 176.075 176.300 0.019 0.000 0.937 416 R CA 0.123 56.228 56.100 0.009 0.000 0.641 416 R CB -1.255 29.054 30.300 0.014 0.000 1.114 416 R HN 0.119 nan 8.270 nan 0.000 0.451 417 L N 1.922 123.152 121.223 0.013 0.000 2.562 417 L HA 0.025 4.372 4.340 0.011 0.000 0.271 417 L C 0.592 177.481 176.870 0.030 0.000 1.167 417 L CA 0.908 55.765 54.840 0.028 0.000 0.917 417 L CB 0.471 42.542 42.059 0.020 0.000 1.187 417 L HN 0.138 nan 8.230 nan 0.000 0.482 418 E N 3.266 123.502 120.200 0.060 0.000 2.373 418 E HA 0.061 4.417 4.350 0.011 0.000 0.263 418 E C 0.740 177.386 176.600 0.078 0.000 1.073 418 E CA -0.404 56.036 56.400 0.067 0.000 0.894 418 E CB 0.945 30.709 29.700 0.106 0.000 1.008 418 E HN 0.507 nan 8.360 nan 0.000 0.420 419 R N 1.636 122.179 120.500 0.072 0.000 2.105 419 R HA -0.214 4.132 4.340 0.011 0.000 0.239 419 R C 1.332 177.704 176.300 0.119 0.000 1.135 419 R CA 1.857 58.028 56.100 0.118 0.000 0.967 419 R CB 0.018 30.364 30.300 0.077 0.000 0.861 419 R HN 0.506 nan 8.270 nan 0.000 0.442 420 E N -0.184 120.024 120.200 0.013 0.000 2.072 420 E HA -0.114 4.242 4.350 0.011 0.000 0.190 420 E C 1.819 178.241 176.600 -0.298 0.000 0.982 420 E CA 1.520 57.817 56.400 -0.171 0.000 0.803 420 E CB -0.021 29.515 29.700 -0.273 0.000 0.755 420 E HN 0.452 nan 8.360 nan 0.000 0.453 421 E N -0.080 120.003 120.200 -0.196 0.000 2.051 421 E HA -0.242 4.114 4.350 0.011 0.000 0.192 421 E C 1.939 178.526 176.600 -0.021 0.000 0.991 421 E CA 1.214 57.546 56.400 -0.113 0.000 0.799 421 E CB -0.356 29.358 29.700 0.023 0.000 0.748 421 E HN 0.328 nan 8.360 nan 0.000 0.449 422 Y N 2.025 122.287 120.300 -0.064 0.000 2.102 422 Y HA -0.282 4.274 4.550 0.010 0.000 0.280 422 Y C 2.194 178.078 175.900 -0.026 0.000 1.178 422 Y CA 1.821 59.895 58.100 -0.043 0.000 1.146 422 Y CB -0.607 37.824 38.460 -0.048 0.000 0.968 422 Y HN -0.023 nan 8.280 nan 0.000 0.504 423 V N -1.471 118.179 119.914 -0.440 0.000 2.871 423 V HA -0.124 4.003 4.120 0.011 0.000 0.256 423 V C 2.113 178.100 176.094 -0.179 0.000 1.082 423 V CA 1.619 63.659 62.300 -0.433 0.000 1.105 423 V CB -0.902 30.784 31.823 -0.228 0.000 0.713 423 V HN 0.478 nan 8.190 nan 0.000 0.473 424 L N -0.797 120.340 121.223 -0.143 0.000 2.127 424 L HA 0.067 4.414 4.340 0.011 0.000 0.203 424 L C 2.449 179.309 176.870 -0.016 0.000 1.080 424 L CA 1.129 55.931 54.840 -0.063 0.000 0.768 424 L CB -0.443 41.562 42.059 -0.090 0.000 0.924 424 L HN 0.345 nan 8.230 nan 0.000 0.444 425 L N 0.249 121.453 121.223 -0.032 0.000 2.083 425 L HA -0.206 4.141 4.340 0.011 0.000 0.209 425 L C 2.469 179.340 176.870 0.000 0.000 1.083 425 L CA 1.781 56.623 54.840 0.003 0.000 0.752 425 L CB -0.493 41.581 42.059 0.025 0.000 0.899 425 L HN 0.121 nan 8.230 nan 0.000 0.433 426 K N -1.168 119.194 120.400 -0.063 0.000 2.062 426 K HA -0.059 4.267 4.320 0.011 0.000 0.205 426 K C 1.996 178.706 176.600 0.184 0.000 1.051 426 K CA 1.037 57.308 56.287 -0.027 0.000 0.941 426 K CB -0.122 32.226 32.500 -0.254 0.000 0.719 426 K HN 0.397 nan 8.250 nan 0.000 0.440 427 A N 0.894 123.827 122.820 0.189 0.000 1.968 427 A HA -0.104 4.223 4.320 0.011 0.000 0.217 427 A C 1.928 179.585 177.584 0.122 0.000 1.169 427 A CA 0.918 53.058 52.037 0.172 0.000 0.638 427 A CB -0.422 18.624 19.000 0.078 0.000 0.812 427 A HN 0.336 nan 8.150 nan 0.000 0.446 428 L N -0.344 120.938 121.223 0.097 0.000 2.141 428 L HA 0.038 4.385 4.340 0.011 0.000 0.209 428 L C 2.562 179.474 176.870 0.070 0.000 1.094 428 L CA 1.835 56.722 54.840 0.080 0.000 0.763 428 L CB -0.751 41.347 42.059 0.065 0.000 0.908 428 L HN 0.329 nan 8.230 nan 0.000 0.437 429 A N -0.736 122.129 122.820 0.075 0.000 1.930 429 A HA -0.164 4.162 4.320 0.011 0.000 0.217 429 A C 2.221 179.862 177.584 0.095 0.000 1.175 429 A CA 1.678 53.755 52.037 0.067 0.000 0.627 429 A CB -0.841 18.189 19.000 0.050 0.000 0.815 429 A HN 0.485 nan 8.150 nan 0.000 0.443 430 L N -0.418 120.889 121.223 0.141 0.000 2.056 430 L HA 0.013 4.359 4.340 0.011 0.000 0.207 430 L C 2.470 179.431 176.870 0.152 0.000 1.078 430 L CA 2.202 57.137 54.840 0.160 0.000 0.749 430 L CB -0.457 41.710 42.059 0.180 0.000 0.901 430 L HN 0.268 nan 8.230 nan 0.000 0.433 431 A N -0.831 122.068 122.820 0.131 0.000 2.119 431 A HA -0.107 4.219 4.320 0.011 0.000 0.216 431 A C 1.827 179.464 177.584 0.089 0.000 1.152 431 A CA 1.135 53.246 52.037 0.125 0.000 0.708 431 A CB -0.802 18.261 19.000 0.106 0.000 0.805 431 A HN 0.565 nan 8.150 nan 0.000 0.460 432 N N 0.174 118.918 118.700 0.073 0.000 2.362 432 N HA 0.022 4.769 4.740 0.011 0.000 0.204 432 N C 0.443 175.988 175.510 0.057 0.000 1.166 432 N CA 0.450 53.529 53.050 0.047 0.000 0.831 432 N CB -0.471 38.031 38.487 0.024 0.000 1.008 432 N HN 0.274 nan 8.380 nan 0.000 0.472 433 S N -0.364 115.387 115.700 0.084 0.000 2.558 433 S HA -0.064 4.412 4.470 0.011 0.000 0.291 433 S C 0.212 174.855 174.600 0.072 0.000 1.306 433 S CA 0.246 58.501 58.200 0.091 0.000 1.056 433 S CB 0.277 63.552 63.200 0.125 0.000 0.836 433 S HN 0.231 nan 8.310 nan 0.000 0.504 434 D N 2.677 123.119 120.400 0.070 0.000 2.696 434 D HA 0.138 4.784 4.640 0.011 0.000 0.269 434 D C -0.227 176.116 176.300 0.072 0.000 1.319 434 D CA -0.013 54.022 54.000 0.058 0.000 0.826 434 D CB 0.635 41.459 40.800 0.041 0.000 1.086 434 D HN 0.496 nan 8.370 nan 0.000 0.481 435 S N 0.626 116.386 115.700 0.100 0.000 2.537 435 S HA 0.018 4.495 4.470 0.011 0.000 0.286 435 S C 1.811 176.480 174.600 0.114 0.000 1.299 435 S CA -0.516 57.771 58.200 0.144 0.000 1.067 435 S CB 0.928 64.239 63.200 0.185 0.000 0.864 435 S HN 0.155 nan 8.310 nan 0.000 0.494 436 V N 3.259 123.225 119.914 0.085 0.000 3.141 436 V HA 0.007 4.134 4.120 0.011 0.000 0.265 436 V C 1.228 177.250 176.094 -0.120 0.000 1.126 436 V CA 1.392 63.661 62.300 -0.052 0.000 1.141 436 V CB -1.466 30.271 31.823 -0.143 0.000 0.743 436 V HN 0.951 nan 8.190 nan 0.000 0.492 437 H N -0.265 118.836 119.070 0.052 0.000 2.539 437 H HA 0.448 5.009 4.556 0.009 0.000 0.269 437 H C 0.721 176.076 175.328 0.045 0.000 0.980 437 H CA -0.251 55.830 56.048 0.054 0.000 1.152 437 H CB -0.078 29.733 29.762 0.082 0.000 1.407 437 H HN 0.390 nan 8.280 nan 0.000 0.564 438 I N 1.969 122.616 120.570 0.129 0.000 2.517 438 I HA -0.074 4.103 4.170 0.011 0.000 0.285 438 I C 0.987 177.131 176.117 0.046 0.000 1.106 438 I CA 0.083 61.431 61.300 0.081 0.000 1.402 438 I CB 1.081 39.119 38.000 0.064 0.000 1.399 438 I HN 0.340 nan 8.210 nan 0.000 0.535 439 E N 3.581 123.803 120.200 0.037 0.000 2.030 439 E HA -0.086 4.270 4.350 0.011 0.000 0.189 439 E C 0.288 176.892 176.600 0.008 0.000 0.974 439 E CA 0.850 57.262 56.400 0.019 0.000 0.807 439 E CB 0.006 29.716 29.700 0.016 0.000 0.771 439 E HN 0.523 nan 8.360 nan 0.000 0.451 440 D N 0.386 120.787 120.400 0.002 0.000 2.494 440 D HA 0.266 4.912 4.640 0.011 0.000 0.217 440 D C 0.503 176.801 176.300 -0.003 0.000 1.153 440 D CA -0.104 53.893 54.000 -0.005 0.000 0.954 440 D CB 0.864 41.655 40.800 -0.015 0.000 1.034 440 D HN 0.021 nan 8.370 nan 0.000 0.518 441 A N 3.736 126.558 122.820 0.002 0.000 1.898 441 A HA -0.153 4.173 4.320 0.011 0.000 0.216 441 A C 1.945 179.529 177.584 0.000 0.000 1.181 441 A CA 1.068 53.108 52.037 0.005 0.000 0.620 441 A CB -0.387 18.617 19.000 0.006 0.000 0.819 441 A HN 0.635 nan 8.150 nan 0.000 0.442 442 E N 0.451 120.648 120.200 -0.004 0.000 2.086 442 E HA -0.261 4.096 4.350 0.011 0.000 0.200 442 E C 2.126 178.718 176.600 -0.013 0.000 1.012 442 E CA 1.677 58.072 56.400 -0.008 0.000 0.812 442 E CB -0.325 29.369 29.700 -0.010 0.000 0.743 442 E HN 0.485 nan 8.360 nan 0.000 0.453 443 A N 0.687 123.498 122.820 -0.016 0.000 1.902 443 A HA -0.131 4.196 4.320 0.011 0.000 0.217 443 A C 2.513 180.086 177.584 -0.019 0.000 1.181 443 A CA 1.685 53.709 52.037 -0.022 0.000 0.623 443 A CB -0.695 18.288 19.000 -0.028 0.000 0.818 443 A HN 0.233 nan 8.150 nan 0.000 0.443 444 V N 0.124 120.033 119.914 -0.009 0.000 2.343 444 V HA -0.275 3.851 4.120 0.011 0.000 0.247 444 V C 2.514 178.613 176.094 0.009 0.000 1.051 444 V CA 2.243 64.548 62.300 0.009 0.000 1.036 444 V CB -0.817 31.020 31.823 0.023 0.000 0.654 444 V HN 0.770 nan 8.190 nan 0.000 0.451 445 E N 0.008 120.208 120.200 0.001 0.000 2.085 445 E HA -0.318 4.039 4.350 0.011 0.000 0.194 445 E C 2.320 178.909 176.600 -0.019 0.000 0.994 445 E CA 1.730 58.129 56.400 -0.003 0.000 0.801 445 E CB -0.131 29.567 29.700 -0.003 0.000 0.743 445 E HN 0.696 nan 8.360 nan 0.000 0.453 446 Q N 0.390 120.170 119.800 -0.033 0.000 2.050 446 Q HA -0.192 4.154 4.340 0.011 0.000 0.202 446 Q C 2.412 178.345 176.000 -0.110 0.000 0.980 446 Q CA 1.288 57.052 55.803 -0.066 0.000 0.840 446 Q CB -0.160 28.541 28.738 -0.062 0.000 0.898 446 Q HN 0.355 nan 8.270 nan 0.000 0.424 447 L N 1.473 122.650 121.223 -0.077 0.000 2.079 447 L HA -0.182 4.165 4.340 0.011 0.000 0.210 447 L C 2.539 179.369 176.870 -0.066 0.000 1.081 447 L CA 2.041 56.834 54.840 -0.079 0.000 0.752 447 L CB -0.693 41.383 42.059 0.028 0.000 0.896 447 L HN 0.204 nan 8.230 nan 0.000 0.433 448 R N -0.632 119.857 120.500 -0.018 0.000 2.093 448 R HA -0.114 4.232 4.340 0.011 0.000 0.224 448 R C 2.068 178.383 176.300 0.023 0.000 1.101 448 R CA 1.358 57.467 56.100 0.015 0.000 0.979 448 R CB -0.166 30.146 30.300 0.021 0.000 0.877 448 R HN 0.516 nan 8.270 nan 0.000 0.441 449 E N 0.227 120.424 120.200 -0.006 0.000 2.072 449 E HA -0.144 4.213 4.350 0.011 0.000 0.191 449 E C 1.962 178.537 176.600 -0.041 0.000 0.985 449 E CA 1.179 57.590 56.400 0.018 0.000 0.801 449 E CB -0.067 29.624 29.700 -0.016 0.000 0.750 449 E HN 0.460 nan 8.360 nan 0.000 0.452 450 A N 1.052 123.759 122.820 -0.188 0.000 1.877 450 A HA -0.159 4.167 4.320 0.011 0.000 0.216 450 A C 2.164 179.650 177.584 -0.163 0.000 1.186 450 A CA 1.100 52.916 52.037 -0.368 0.000 0.620 450 A CB -0.616 17.779 19.000 -1.008 0.000 0.822 450 A HN 0.136 nan 8.150 nan 0.000 0.443 451 L N -1.616 119.578 121.223 -0.049 0.000 2.141 451 L HA -0.167 4.179 4.340 0.011 0.000 0.209 451 L C 2.566 179.528 176.870 0.153 0.000 1.094 451 L CA 1.475 56.391 54.840 0.126 0.000 0.763 451 L CB -0.600 41.544 42.059 0.142 0.000 0.908 451 L HN 0.641 nan 8.230 nan 0.000 0.437 452 H N -0.061 119.016 119.070 0.012 0.000 2.326 452 H HA -0.227 4.336 4.556 0.011 0.000 0.301 452 H C 2.263 177.609 175.328 0.030 0.000 1.081 452 H CA 1.635 57.696 56.048 0.021 0.000 1.334 452 H CB 0.450 30.217 29.762 0.007 0.000 1.385 452 H HN 0.289 nan 8.280 nan 0.000 0.504 453 E N 0.929 121.095 120.200 -0.056 0.000 2.033 453 E HA -0.211 4.146 4.350 0.011 0.000 0.199 453 E C 2.313 178.916 176.600 0.005 0.000 1.011 453 E CA 1.754 58.097 56.400 -0.094 0.000 0.815 453 E CB -0.512 29.149 29.700 -0.063 0.000 0.755 453 E HN 0.514 nan 8.360 nan 0.000 0.451 454 A N 0.368 123.235 122.820 0.080 0.000 1.958 454 A HA -0.211 4.115 4.320 0.011 0.000 0.221 454 A C 2.254 179.925 177.584 0.145 0.000 1.178 454 A CA 1.837 53.957 52.037 0.139 0.000 0.642 454 A CB -0.908 18.215 19.000 0.205 0.000 0.816 454 A HN 0.435 nan 8.150 nan 0.000 0.453 455 L N -0.740 120.564 121.223 0.135 0.000 2.109 455 L HA 0.006 4.353 4.340 0.011 0.000 0.207 455 L C 2.200 179.163 176.870 0.156 0.000 1.086 455 L CA 1.454 56.388 54.840 0.157 0.000 0.760 455 L CB -0.360 41.799 42.059 0.167 0.000 0.910 455 L HN 0.393 nan 8.230 nan 0.000 0.437 456 L N -0.872 120.391 121.223 0.066 0.000 2.109 456 L HA -0.147 4.200 4.340 0.011 0.000 0.207 456 L C 2.414 179.309 176.870 0.041 0.000 1.086 456 L CA 1.159 56.011 54.840 0.021 0.000 0.760 456 L CB -0.405 41.596 42.059 -0.097 0.000 0.910 456 L HN 0.317 nan 8.230 nan 0.000 0.437 457 E N -1.015 119.219 120.200 0.056 0.000 2.204 457 E HA -0.243 4.114 4.350 0.011 0.000 0.194 457 E C 1.857 178.508 176.600 0.084 0.000 0.989 457 E CA 0.957 57.392 56.400 0.058 0.000 0.824 457 E CB -0.004 29.735 29.700 0.065 0.000 0.756 457 E HN 0.436 nan 8.360 nan 0.000 0.477 458 Y N 1.844 122.161 120.300 0.028 0.000 2.184 458 Y HA -0.139 4.418 4.550 0.011 0.000 0.290 458 Y C 1.978 177.894 175.900 0.028 0.000 1.129 458 Y CA 1.304 59.423 58.100 0.033 0.000 1.144 458 Y CB 0.286 38.772 38.460 0.044 0.000 0.995 458 Y HN -0.109 nan 8.280 nan 0.000 0.513 459 E N 0.411 120.652 120.200 0.067 0.000 2.347 459 E HA -0.078 4.278 4.350 0.011 0.000 0.196 459 E C 2.101 178.662 176.600 -0.064 0.000 1.008 459 E CA 0.757 57.154 56.400 -0.006 0.000 0.852 459 E CB -0.340 29.418 29.700 0.097 0.000 0.783 459 E HN 0.595 nan 8.360 nan 0.000 0.505 460 A N 1.713 124.501 122.820 -0.053 0.000 1.823 460 A HA 0.131 4.457 4.320 0.011 0.000 0.214 460 A C 1.665 179.202 177.584 -0.078 0.000 1.225 460 A CA 1.306 53.315 52.037 -0.048 0.000 0.604 460 A CB -1.039 17.945 19.000 -0.027 0.000 0.878 460 A HN 0.271 nan 8.150 nan 0.000 0.450 472 R N 0.560 121.079 120.500 0.032 0.000 2.115 472 R HA -0.057 4.289 4.340 0.011 0.000 0.230 472 R C 1.895 178.221 176.300 0.043 0.000 1.111 472 R CA 1.452 57.572 56.100 0.035 0.000 0.976 472 R CB -0.052 30.264 30.300 0.026 0.000 0.870 472 R HN -0.074 nan 8.270 nan 0.000 0.445 473 R N 1.111 121.639 120.500 0.046 0.000 2.083 473 R HA -0.124 4.223 4.340 0.011 0.000 0.237 473 R C 1.927 178.271 176.300 0.074 0.000 1.137 473 R CA 2.056 58.191 56.100 0.058 0.000 0.951 473 R CB -0.708 29.629 30.300 0.062 0.000 0.851 473 R HN 0.213 nan 8.270 nan 0.000 0.434 474 A N -0.666 122.205 122.820 0.086 0.000 1.902 474 A HA -0.017 4.310 4.320 0.011 0.000 0.217 474 A C 2.399 180.040 177.584 0.095 0.000 1.181 474 A CA 1.702 53.804 52.037 0.109 0.000 0.623 474 A CB -1.343 17.735 19.000 0.130 0.000 0.818 474 A HN 0.543 nan 8.150 nan 0.000 0.443 475 G N -0.848 108.000 108.800 0.080 0.000 2.408 475 G HA2 -0.177 3.789 3.960 0.011 0.000 0.217 475 G HA3 -0.177 3.789 3.960 0.011 0.000 0.217 475 G C 1.719 176.644 174.900 0.041 0.000 1.150 475 G CA 0.722 45.857 45.100 0.059 0.000 0.776 475 G HN 0.548 nan 8.290 nan 0.000 0.542 476 R N -0.289 120.236 120.500 0.042 0.000 2.120 476 R HA 0.056 4.402 4.340 0.011 0.000 0.234 476 R C 2.482 178.802 176.300 0.032 0.000 1.123 476 R CA 0.786 56.905 56.100 0.033 0.000 0.975 476 R CB -0.326 29.994 30.300 0.033 0.000 0.866 476 R HN 0.354 nan 8.270 nan 0.000 0.446 477 L N 0.265 121.514 121.223 0.042 0.000 2.068 477 L HA -0.114 4.232 4.340 0.011 0.000 0.204 477 L C 2.298 179.185 176.870 0.029 0.000 1.076 477 L CA 0.965 55.830 54.840 0.041 0.000 0.753 477 L CB -0.447 41.646 42.059 0.056 0.000 0.910 477 L HN 0.182 nan 8.230 nan 0.000 0.439 478 L N -0.187 121.051 121.223 0.025 0.000 2.127 478 L HA -0.223 4.123 4.340 0.011 0.000 0.211 478 L C 2.353 179.223 176.870 -0.000 0.000 1.089 478 L CA 1.097 55.938 54.840 0.002 0.000 0.757 478 L CB -0.472 41.575 42.059 -0.020 0.000 0.899 478 L HN 0.308 nan 8.230 nan 0.000 0.434 479 L N -0.185 121.042 121.223 0.007 0.000 2.551 479 L HA -0.091 4.256 4.340 0.011 0.000 0.228 479 L C 2.391 179.264 176.870 0.004 0.000 1.153 479 L CA 1.085 55.928 54.840 0.005 0.000 0.851 479 L CB -0.474 41.590 42.059 0.009 0.000 0.959 479 L HN 0.420 nan 8.230 nan 0.000 0.451 480 T N -4.391 110.167 114.554 0.006 0.000 3.081 480 T HA 0.089 4.445 4.350 0.011 0.000 0.250 480 T C 1.675 176.376 174.700 0.002 0.000 1.100 480 T CA -0.030 62.072 62.100 0.004 0.000 1.038 480 T CB 0.020 68.893 68.868 0.008 0.000 0.962 480 T HN 0.185 nan 8.240 nan 0.000 0.516 481 L N 0.853 122.077 121.223 0.002 0.000 2.093 481 L HA 0.073 4.420 4.340 0.011 0.000 0.208 481 L C -0.400 176.469 176.870 -0.002 0.000 1.085 481 L CA 1.149 55.989 54.840 0.000 0.000 0.755 481 L CB -1.448 40.609 42.059 -0.003 0.000 0.904 481 L HN 0.231 nan 8.230 nan 0.000 0.435 482 P HA -0.218 nan 4.420 nan 0.000 0.215 482 P C 1.776 179.074 177.300 -0.004 0.000 1.157 482 P CA 1.227 64.326 63.100 -0.002 0.000 0.868 482 P CB 0.052 31.750 31.700 -0.002 0.000 0.788 483 L N -1.129 120.092 121.223 -0.005 0.000 2.141 483 L HA -0.090 4.256 4.340 0.011 0.000 0.209 483 L C 2.102 178.966 176.870 -0.010 0.000 1.094 483 L CA 1.449 56.285 54.840 -0.007 0.000 0.763 483 L CB -1.319 40.735 42.059 -0.008 0.000 0.908 483 L HN -0.139 nan 8.230 nan 0.000 0.437 484 L N -0.291 120.926 121.223 -0.009 0.000 2.046 484 L HA -0.190 4.157 4.340 0.011 0.000 0.208 484 L C 2.713 179.573 176.870 -0.017 0.000 1.077 484 L CA 1.959 56.791 54.840 -0.013 0.000 0.747 484 L CB -0.647 41.407 42.059 -0.007 0.000 0.896 484 L HN 0.339 nan 8.230 nan 0.000 0.432 485 R N -0.938 119.556 120.500 -0.011 0.000 2.066 485 R HA -0.206 4.140 4.340 0.011 0.000 0.232 485 R C 2.444 178.737 176.300 -0.011 0.000 1.131 485 R CA 1.762 57.856 56.100 -0.010 0.000 0.955 485 R CB -0.386 29.914 30.300 0.000 0.000 0.851 485 R HN 0.629 nan 8.270 nan 0.000 0.432 486 Q N -0.387 119.408 119.800 -0.008 0.000 2.096 486 Q HA -0.147 4.199 4.340 0.011 0.000 0.204 486 Q C 1.435 177.430 176.000 -0.010 0.000 0.982 486 Q CA 2.281 58.080 55.803 -0.006 0.000 0.850 486 Q CB 0.015 28.750 28.738 -0.005 0.000 0.901 486 Q HN 0.351 nan 8.270 nan 0.000 0.422 487 T N 0.416 114.961 114.554 -0.014 0.000 2.821 487 T HA -0.042 4.315 4.350 0.011 0.000 0.267 487 T C 1.750 176.437 174.700 -0.021 0.000 1.046 487 T CA 1.057 63.147 62.100 -0.017 0.000 1.139 487 T CB -0.262 68.594 68.868 -0.019 0.000 0.871 487 T HN 0.457 nan 8.240 nan 0.000 0.454 488 A N 1.397 124.196 122.820 -0.035 0.000 1.930 488 A HA 0.210 4.537 4.320 0.011 0.000 0.217 488 A C 2.616 180.171 177.584 -0.049 0.000 1.175 488 A CA 1.582 53.581 52.037 -0.063 0.000 0.627 488 A CB -1.247 17.697 19.000 -0.093 0.000 0.815 488 A HN 0.495 nan 8.150 nan 0.000 0.443 489 G N -0.169 108.617 108.800 -0.024 0.000 2.422 489 G HA2 -0.225 3.741 3.960 0.011 0.000 0.218 489 G HA3 -0.225 3.741 3.960 0.011 0.000 0.218 489 G C 1.670 176.581 174.900 0.018 0.000 1.146 489 G CA 1.096 46.196 45.100 -0.001 0.000 0.769 489 G HN 0.571 nan 8.290 nan 0.000 0.547 490 K N -0.121 120.286 120.400 0.012 0.000 2.057 490 K HA 0.012 4.338 4.320 0.011 0.000 0.206 490 K C 2.595 179.220 176.600 0.041 0.000 1.050 490 K CA 0.983 57.282 56.287 0.021 0.000 0.935 490 K CB -0.229 32.271 32.500 0.001 0.000 0.715 490 K HN 0.213 nan 8.250 nan 0.000 0.439 491 V N 1.571 121.506 119.914 0.036 0.000 2.295 491 V HA -0.232 3.894 4.120 0.011 0.000 0.246 491 V C 2.192 178.403 176.094 0.195 0.000 1.049 491 V CA 1.366 63.718 62.300 0.086 0.000 1.024 491 V CB -0.376 31.493 31.823 0.078 0.000 0.648 491 V HN 0.226 nan 8.190 nan 0.000 0.447 492 L N 0.747 122.045 121.223 0.126 0.000 2.017 492 L HA -0.117 4.229 4.340 0.011 0.000 0.208 492 L C 2.494 179.507 176.870 0.238 0.000 1.073 492 L CA 2.362 57.311 54.840 0.182 0.000 0.745 492 L CB -0.916 41.189 42.059 0.077 0.000 0.894 492 L HN 0.250 nan 8.230 nan 0.000 0.432 493 A N -1.725 121.188 122.820 0.156 0.000 1.933 493 A HA -0.307 4.019 4.320 0.011 0.000 0.218 493 A C 2.212 179.888 177.584 0.154 0.000 1.175 493 A CA 1.829 53.956 52.037 0.149 0.000 0.628 493 A CB -0.985 18.064 19.000 0.081 0.000 0.814 493 A HN 0.707 nan 8.150 nan 0.000 0.444 494 H N -1.422 117.648 119.070 -0.001 0.000 2.267 494 H HA -0.151 4.412 4.556 0.011 0.000 0.297 494 H C 1.584 176.800 175.328 -0.187 0.000 1.080 494 H CA 2.464 58.416 56.048 -0.161 0.000 1.278 494 H CB -0.380 29.174 29.762 -0.348 0.000 1.365 494 H HN 0.424 nan 8.280 nan 0.000 0.489 495 F N -0.893 119.108 119.950 0.084 0.000 2.293 495 F HA -0.118 4.415 4.527 0.010 0.000 0.300 495 F C 2.215 178.056 175.800 0.068 0.000 1.086 495 F CA 1.058 59.068 58.000 0.016 0.000 1.375 495 F CB -0.798 38.212 39.000 0.016 0.000 1.045 495 F HN 0.263 nan 8.300 nan 0.000 0.516 496 Y N 0.588 120.999 120.300 0.185 0.000 2.181 496 Y HA -0.127 4.429 4.550 0.010 0.000 0.288 496 Y C 2.479 178.403 175.900 0.040 0.000 1.146 496 Y CA 1.587 59.765 58.100 0.130 0.000 1.164 496 Y CB -0.819 37.713 38.460 0.121 0.000 0.982 496 Y HN 0.005 nan 8.280 nan 0.000 0.515 497 G N -0.792 108.026 108.800 0.029 0.000 2.402 497 G HA2 -0.209 3.758 3.960 0.011 0.000 0.216 497 G HA3 -0.209 3.758 3.960 0.011 0.000 0.216 497 G C 1.679 176.463 174.900 -0.193 0.000 1.162 497 G CA 1.277 46.320 45.100 -0.095 0.000 0.777 497 G HN 0.345 nan 8.290 nan 0.000 0.539 498 V N 0.405 120.167 119.914 -0.253 0.000 2.261 498 V HA -0.056 4.071 4.120 0.011 0.000 0.246 498 V C 1.617 177.648 176.094 -0.105 0.000 1.047 498 V CA 1.732 63.909 62.300 -0.205 0.000 1.015 498 V CB -0.631 31.057 31.823 -0.225 0.000 0.642 498 V HN 0.625 nan 8.190 nan 0.000 0.446 499 K N -0.129 120.229 120.400 -0.069 0.000 3.393 499 K HA -0.225 4.101 4.320 0.011 0.000 0.272 499 K C -0.457 176.142 176.600 -0.002 0.000 1.004 499 K CA -0.171 56.078 56.287 -0.065 0.000 0.764 499 K CB -1.165 31.236 32.500 -0.165 0.000 1.373 499 K HN 0.283 nan 8.250 nan 0.000 0.458 500 L N 2.932 124.198 121.223 0.072 0.000 2.615 500 L HA -0.013 4.333 4.340 0.011 0.000 0.271 500 L C 0.644 177.548 176.870 0.056 0.000 1.183 500 L CA 1.572 56.460 54.840 0.080 0.000 0.933 500 L CB -0.287 41.858 42.059 0.143 0.000 1.199 500 L HN 0.568 nan 8.230 nan 0.000 0.487 501 E N 3.225 123.441 120.200 0.027 0.000 2.971 501 E HA -0.262 4.094 4.350 0.011 0.000 0.278 501 E C 0.967 177.564 176.600 -0.005 0.000 1.009 501 E CA 0.580 56.988 56.400 0.013 0.000 0.862 501 E CB -1.724 27.989 29.700 0.022 0.000 1.436 501 E HN 1.222 nan 8.360 nan 0.000 0.434 502 G N 0.024 108.816 108.800 -0.013 0.000 2.141 502 G HA2 -0.326 3.640 3.960 0.011 0.000 0.231 502 G HA3 -0.326 3.640 3.960 0.011 0.000 0.231 502 G C -0.050 174.827 174.900 -0.039 0.000 0.984 502 G CA 0.422 45.504 45.100 -0.031 0.000 0.660 502 G HN 0.184 nan 8.290 nan 0.000 0.525 503 K N 0.464 120.855 120.400 -0.016 0.000 2.307 503 K HA 0.605 4.931 4.320 0.011 0.000 0.263 503 K C 0.242 176.871 176.600 0.048 0.000 0.973 503 K CA -0.854 55.429 56.287 -0.008 0.000 0.846 503 K CB 2.823 35.324 32.500 0.002 0.000 1.100 503 K HN 0.033 nan 8.250 nan 0.000 0.438 504 V N 5.592 125.549 119.914 0.071 0.000 2.521 504 V HA 0.002 4.128 4.120 0.011 0.000 0.286 504 V C -1.483 174.758 176.094 0.245 0.000 1.034 504 V CA -1.201 61.197 62.300 0.164 0.000 1.045 504 V CB 0.951 32.923 31.823 0.248 0.000 0.974 504 V HN 0.675 nan 8.190 nan 0.000 0.480 505 P HA -0.236 nan 4.420 nan 0.000 0.216 505 P C 1.858 179.281 177.300 0.204 0.000 1.153 505 P CA 1.427 64.732 63.100 0.343 0.000 0.858 505 P CB 0.053 32.115 31.700 0.604 0.000 0.789 506 M N -1.573 118.196 119.600 0.282 0.000 2.106 506 M HA -0.274 4.213 4.480 0.011 0.000 0.259 506 M C 2.245 178.684 176.300 0.232 0.000 1.068 506 M CA 1.925 57.346 55.300 0.203 0.000 1.100 506 M CB -0.642 32.135 32.600 0.295 0.000 1.351 506 M HN -0.008 nan 8.290 nan 0.000 0.404 507 H N 0.625 119.803 119.070 0.180 0.000 2.423 507 H HA -0.056 4.506 4.556 0.009 0.000 0.297 507 H C 1.623 176.996 175.328 0.075 0.000 1.075 507 H CA 1.626 57.770 56.048 0.160 0.000 1.342 507 H CB 0.035 29.864 29.762 0.113 0.000 1.395 507 H HN 0.478 nan 8.280 nan 0.000 0.530 508 K N -0.277 120.228 120.400 0.175 0.000 2.076 508 K HA -0.064 4.262 4.320 0.011 0.000 0.204 508 K C 2.279 178.803 176.600 -0.128 0.000 1.051 508 K CA 0.786 57.077 56.287 0.008 0.000 0.949 508 K CB 0.023 32.472 32.500 -0.085 0.000 0.726 508 K HN 0.067 nan 8.250 nan 0.000 0.443 509 L N 0.611 121.663 121.223 -0.285 0.000 2.017 509 L HA -0.115 4.231 4.340 0.011 0.000 0.208 509 L C 1.988 178.672 176.870 -0.309 0.000 1.073 509 L CA 1.578 56.117 54.840 -0.501 0.000 0.745 509 L CB -0.295 41.234 42.059 -0.883 0.000 0.894 509 L HN 0.062 nan 8.230 nan 0.000 0.432 510 F N -0.891 118.968 119.950 -0.152 0.000 2.126 510 F HA -0.268 4.264 4.527 0.008 0.000 0.299 510 F C 2.189 177.943 175.800 -0.078 0.000 1.096 510 F CA 1.329 59.262 58.000 -0.110 0.000 1.255 510 F CB -0.238 38.687 39.000 -0.124 0.000 0.997 510 F HN 0.039 nan 8.300 nan 0.000 0.479 511 L N -0.722 120.583 121.223 0.138 0.000 2.093 511 L HA -0.155 4.191 4.340 0.011 0.000 0.208 511 L C 2.366 179.249 176.870 0.022 0.000 1.085 511 L CA 0.969 55.860 54.840 0.084 0.000 0.755 511 L CB -0.549 41.572 42.059 0.103 0.000 0.904 511 L HN 0.053 nan 8.230 nan 0.000 0.435 512 E N -0.104 120.076 120.200 -0.033 0.000 2.152 512 E HA -0.120 4.237 4.350 0.011 0.000 0.192 512 E C 2.261 178.832 176.600 -0.048 0.000 0.983 512 E CA 0.980 57.343 56.400 -0.062 0.000 0.818 512 E CB -0.076 29.550 29.700 -0.123 0.000 0.758 512 E HN 0.479 nan 8.360 nan 0.000 0.467 513 M N 0.022 119.588 119.600 -0.056 0.000 2.159 513 M HA -0.168 4.318 4.480 0.011 0.000 0.263 513 M C 2.263 178.580 176.300 0.028 0.000 1.063 513 M CA 0.908 56.197 55.300 -0.019 0.000 1.110 513 M CB -0.214 32.363 32.600 -0.038 0.000 1.374 513 M HN 0.075 nan 8.290 nan 0.000 0.411 514 L N 0.519 121.769 121.223 0.044 0.000 2.093 514 L HA -0.136 4.210 4.340 0.011 0.000 0.208 514 L C 2.224 179.109 176.870 0.025 0.000 1.085 514 L CA 1.844 56.711 54.840 0.044 0.000 0.755 514 L CB -0.517 41.572 42.059 0.050 0.000 0.904 514 L HN 0.232 nan 8.230 nan 0.000 0.435 515 E N -0.486 119.723 120.200 0.015 0.000 2.077 515 E HA -0.173 4.183 4.350 0.011 0.000 0.193 515 E C 1.916 178.522 176.600 0.010 0.000 0.989 515 E CA 1.253 57.657 56.400 0.008 0.000 0.800 515 E CB -0.116 29.584 29.700 -0.001 0.000 0.746 515 E HN 0.613 nan 8.360 nan 0.000 0.452 516 A N -0.056 122.771 122.820 0.011 0.000 2.208 516 A HA 0.111 4.437 4.320 0.011 0.000 0.209 516 A C 1.077 178.679 177.584 0.030 0.000 1.161 516 A CA 0.309 52.357 52.037 0.018 0.000 0.782 516 A CB 0.084 19.095 19.000 0.018 0.000 0.816 516 A HN 0.082 nan 8.150 nan 0.000 0.477 517 M N 0.000 119.618 119.600 0.030 0.000 2.572 517 M HA 0.000 4.486 4.480 0.011 0.000 0.227 517 M CA 0.000 55.319 55.300 0.032 0.000 0.988 517 M CB 0.000 32.626 32.600 0.043 0.000 1.302 517 M HN 0.000 nan 8.290 nan 0.000 0.411