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 1ief_1_B DATA FIRST_RESID 304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL XXXXXXXXXX DATA SEQUENCE XVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL ASXXXXXXXX XXXXXXXXXX DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQRXX DATA SEQUENCE STAVDXXGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 304 D HA 0.000 nan 4.640 nan 0.000 0.175 304 D C 0.000 176.283 176.300 -0.028 0.000 2.045 304 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 304 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 305 E N 0.865 121.050 120.200 -0.025 0.000 2.122 305 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 305 E C 1.949 178.532 176.600 -0.028 0.000 0.977 305 E CA 0.680 57.066 56.400 -0.023 0.000 0.820 305 E CB 0.231 29.920 29.700 -0.019 0.000 0.770 305 E HN 0.265 nan 8.360 nan 0.000 0.462 306 Q N 0.241 120.022 119.800 -0.032 0.000 2.137 306 Q HA -0.170 4.170 4.340 -0.000 0.000 0.198 306 Q C 1.947 177.919 176.000 -0.047 0.000 0.960 306 Q CA 1.098 56.878 55.803 -0.038 0.000 0.847 306 Q CB 0.141 28.856 28.738 -0.038 0.000 0.915 306 Q HN 0.305 nan 8.270 nan 0.000 0.448 307 Q N -0.310 119.460 119.800 -0.049 0.000 2.291 307 Q HA -0.103 4.237 4.340 -0.000 0.000 0.205 307 Q C 2.079 178.045 176.000 -0.056 0.000 0.970 307 Q CA 1.187 56.954 55.803 -0.060 0.000 0.876 307 Q CB 0.033 28.736 28.738 -0.058 0.000 0.935 307 Q HN 0.249 nan 8.270 nan 0.000 0.455 308 S N 0.594 116.268 115.700 -0.044 0.000 2.355 308 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 308 S C 1.871 176.448 174.600 -0.039 0.000 1.031 308 S CA 1.062 59.240 58.200 -0.037 0.000 0.993 308 S CB 0.052 63.236 63.200 -0.027 0.000 0.859 308 S HN 0.348 nan 8.310 nan 0.000 0.453 309 Q N 0.346 120.122 119.800 -0.039 0.000 2.124 309 Q HA -0.044 4.296 4.340 -0.000 0.000 0.202 309 Q C 2.496 178.464 176.000 -0.054 0.000 0.977 309 Q CA 1.365 57.144 55.803 -0.040 0.000 0.850 309 Q CB -0.391 28.324 28.738 -0.039 0.000 0.901 309 Q HN 0.692 nan 8.270 nan 0.000 0.429 310 A N 0.963 123.743 122.820 -0.067 0.000 1.933 310 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 310 A C 2.048 179.578 177.584 -0.090 0.000 1.175 310 A CA 1.604 53.588 52.037 -0.087 0.000 0.628 310 A CB -0.522 18.419 19.000 -0.099 0.000 0.814 310 A HN 0.319 nan 8.150 nan 0.000 0.444 311 V N -3.287 116.580 119.914 -0.079 0.000 3.415 311 V HA 0.638 4.758 4.120 -0.000 0.000 0.325 311 V C 0.812 176.874 176.094 -0.053 0.000 1.313 311 V CA -0.407 61.847 62.300 -0.078 0.000 1.228 311 V CB -1.609 30.167 31.823 -0.079 0.000 1.131 311 V HN 0.560 nan 8.190 nan 0.000 0.433 312 A N 1.288 124.081 122.820 -0.045 0.000 2.280 312 A HA 0.707 5.027 4.320 -0.000 0.000 0.268 312 A C -2.137 175.428 177.584 -0.033 0.000 1.111 312 A CA -1.316 50.705 52.037 -0.026 0.000 0.814 312 A CB -0.438 18.553 19.000 -0.014 0.000 1.093 312 A HN 0.472 nan 8.150 nan 0.000 0.498 313 P HA 0.321 nan 4.420 nan 0.000 0.269 313 P C -1.043 176.197 177.300 -0.099 0.000 1.209 313 P CA -0.018 63.023 63.100 -0.099 0.000 0.776 313 P CB 0.600 32.217 31.700 -0.137 0.000 0.876 314 V N 3.494 123.316 119.914 -0.153 0.000 2.540 314 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 314 V C -0.655 175.348 176.094 -0.151 0.000 1.035 314 V CA -0.495 61.784 62.300 -0.035 0.000 0.873 314 V CB 1.030 32.892 31.823 0.065 0.000 0.992 314 V HN 0.394 nan 8.190 nan 0.000 0.428 315 Y N 2.935 123.264 120.300 0.047 0.000 2.352 315 Y HA 0.693 5.243 4.550 -0.000 0.000 0.326 315 Y C 0.175 176.078 175.900 0.004 0.000 1.166 315 Y CA -0.546 57.543 58.100 -0.019 0.000 1.182 315 Y CB 1.945 40.353 38.460 -0.086 0.000 1.216 315 Y HN 0.401 nan 8.280 nan 0.000 0.474 316 V N 2.077 121.994 119.914 0.004 0.000 2.638 316 V HA 0.931 5.051 4.120 -0.000 0.000 0.306 316 V C -0.569 175.406 176.094 -0.198 0.000 1.052 316 V CA -0.236 61.923 62.300 -0.236 0.000 0.885 316 V CB 1.639 33.182 31.823 -0.466 0.000 0.999 316 V HN 0.871 nan 8.190 nan 0.000 0.424 317 G N 3.023 111.713 108.800 -0.184 0.000 2.619 317 G HA2 0.906 4.865 3.960 -0.000 0.000 0.296 317 G HA3 0.906 4.865 3.960 -0.000 0.000 0.296 317 G C -0.408 174.234 174.900 -0.431 0.000 1.334 317 G CA -0.267 44.648 45.100 -0.307 0.000 0.934 317 G HN 1.618 nan 8.290 nan 0.000 0.476 318 G N -1.080 106.991 108.800 -1.215 0.000 2.321 318 G HA2 0.457 4.417 3.960 -0.000 0.000 0.298 318 G HA3 0.457 4.417 3.960 -0.000 0.000 0.298 318 G C -1.454 172.764 174.900 -1.136 0.000 1.385 318 G CA -0.992 43.552 45.100 -0.927 0.000 0.856 318 G HN 0.528 nan 8.290 nan 0.000 0.584 319 F N 0.139 119.851 119.950 -0.397 0.000 2.399 319 F HA 0.477 5.004 4.527 -0.000 0.000 0.342 319 F C 1.703 177.399 175.800 -0.174 0.000 1.106 319 F CA -0.362 57.500 58.000 -0.230 0.000 1.196 319 F CB 1.373 40.347 39.000 -0.042 0.000 1.163 319 F HN 0.229 nan 8.300 nan 0.000 0.547 320 L N 2.205 123.434 121.223 0.009 0.000 2.590 320 L HA 0.441 4.781 4.340 -0.000 0.000 0.227 320 L C 0.382 177.307 176.870 0.091 0.000 1.099 320 L CA 0.086 54.941 54.840 0.026 0.000 0.872 320 L CB -0.033 42.023 42.059 -0.004 0.000 1.088 320 L HN 0.690 nan 8.230 nan 0.000 0.479 321 A N 0.012 122.892 122.820 0.100 0.000 2.594 321 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 321 A C -1.157 176.395 177.584 -0.053 0.000 1.056 321 A CA -0.645 51.427 52.037 0.057 0.000 0.693 321 A CB 1.355 20.409 19.000 0.089 0.000 1.278 321 A HN -0.017 nan 8.150 nan 0.000 0.408 322 R N 1.688 122.135 120.500 -0.088 0.000 2.409 322 R HA 0.341 4.681 4.340 -0.000 0.000 0.313 322 R C -0.434 175.815 176.300 -0.086 0.000 0.953 322 R CA -0.485 55.487 56.100 -0.213 0.000 0.849 322 R CB 0.862 31.061 30.300 -0.169 0.000 1.171 322 R HN 0.815 nan 8.270 nan 0.000 0.458 323 Y N 1.145 121.452 120.300 0.012 0.000 2.403 323 Y HA -0.180 4.370 4.550 -0.000 0.000 0.291 323 Y C 1.723 177.622 175.900 -0.000 0.000 1.143 323 Y CA 0.956 59.064 58.100 0.013 0.000 1.257 323 Y CB -0.143 38.328 38.460 0.019 0.000 0.984 323 Y HN 0.538 nan 8.280 nan 0.000 0.550 324 D N -0.796 119.664 120.400 0.101 0.000 2.349 324 D HA -0.045 4.595 4.640 -0.000 0.000 0.224 324 D C -0.004 176.328 176.300 0.053 0.000 1.029 324 D CA 0.314 54.349 54.000 0.059 0.000 0.879 324 D CB 0.035 40.842 40.800 0.012 0.000 0.906 324 D HN 0.254 nan 8.370 nan 0.000 0.528 325 Q N 0.933 120.769 119.800 0.059 0.000 2.333 325 Q HA 0.282 4.622 4.340 -0.000 0.000 0.265 325 Q C -0.852 175.186 176.000 0.063 0.000 0.989 325 Q CA -0.348 55.495 55.803 0.067 0.000 0.842 325 Q CB 2.209 30.992 28.738 0.075 0.000 1.262 325 Q HN -0.040 nan 8.270 nan 0.000 0.451 326 S N 4.537 120.267 115.700 0.050 0.000 2.430 326 S HA 0.478 4.948 4.470 -0.000 0.000 0.289 326 S C -1.947 172.670 174.600 0.029 0.000 1.143 326 S CA -1.017 57.207 58.200 0.039 0.000 1.067 326 S CB 0.339 63.557 63.200 0.029 0.000 0.964 326 S HN 0.323 nan 8.310 nan 0.000 0.485 327 P HA 0.371 nan 4.420 nan 0.000 0.278 327 P C -0.071 177.238 177.300 0.015 0.000 1.238 327 P CA -0.427 62.688 63.100 0.024 0.000 0.794 327 P CB 0.918 32.639 31.700 0.035 0.000 0.955 328 D N 0.490 120.894 120.400 0.007 0.000 2.144 328 D HA -0.079 4.561 4.640 -0.000 0.000 0.200 328 D C 0.150 176.455 176.300 0.010 0.000 0.978 328 D CA 1.289 55.291 54.000 0.004 0.000 0.833 328 D CB 0.238 41.036 40.800 -0.002 0.000 0.961 328 D HN 0.583 nan 8.370 nan 0.000 0.470 329 E N -0.049 120.159 120.200 0.014 0.000 2.174 329 E HA 0.479 4.829 4.350 -0.000 0.000 0.282 329 E C 0.512 177.125 176.600 0.022 0.000 0.992 329 E CA -0.388 56.022 56.400 0.017 0.000 0.803 329 E CB 1.777 31.488 29.700 0.019 0.000 1.090 329 E HN -0.053 nan 8.360 nan 0.000 0.396 330 A N 4.042 126.874 122.820 0.019 0.000 2.024 330 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 330 A C 1.971 179.573 177.584 0.029 0.000 1.164 330 A CA 1.736 53.786 52.037 0.021 0.000 0.643 330 A CB -0.605 18.405 19.000 0.017 0.000 0.806 330 A HN 0.837 nan 8.150 nan 0.000 0.451 331 E N 0.029 120.247 120.200 0.030 0.000 2.333 331 E HA -0.114 4.236 4.350 -0.000 0.000 0.198 331 E C 1.338 177.968 176.600 0.049 0.000 1.007 331 E CA 1.040 57.462 56.400 0.037 0.000 0.845 331 E CB -0.376 29.342 29.700 0.029 0.000 0.766 331 E HN 0.622 nan 8.360 nan 0.000 0.507 332 L N 1.014 122.266 121.223 0.048 0.000 2.592 332 L HA 0.221 4.561 4.340 -0.000 0.000 0.227 332 L C 0.714 177.623 176.870 0.064 0.000 1.127 332 L CA -0.371 54.505 54.840 0.061 0.000 0.884 332 L CB 0.023 42.116 42.059 0.056 0.000 1.065 332 L HN 0.131 nan 8.230 nan 0.000 0.457 333 L N 1.861 123.114 121.223 0.050 0.000 2.513 333 L HA -0.020 4.320 4.340 -0.000 0.000 0.272 333 L C -0.285 176.605 176.870 0.035 0.000 1.187 333 L CA 0.280 55.144 54.840 0.039 0.000 0.895 333 L CB 0.610 42.680 42.059 0.019 0.000 1.147 333 L HN 0.091 nan 8.230 nan 0.000 0.483 334 L N 6.952 128.204 121.223 0.048 0.000 2.448 334 L HA 0.457 4.797 4.340 -0.000 0.000 0.257 334 L C -2.400 174.520 176.870 0.083 0.000 1.504 334 L CA -1.094 53.767 54.840 0.036 0.000 0.852 334 L CB 0.858 42.989 42.059 0.120 0.000 1.051 334 L HN 0.270 nan 8.230 nan 0.000 0.518 335 P HA 0.231 nan 4.420 nan 0.000 0.272 335 P C 0.632 177.811 177.300 -0.201 0.000 1.223 335 P CA -0.259 62.792 63.100 -0.082 0.000 0.784 335 P CB 0.782 32.408 31.700 -0.123 0.000 0.923 336 R N 2.536 122.698 120.500 -0.562 0.000 2.112 336 R HA -0.234 4.106 4.340 -0.000 0.000 0.242 336 R C 1.577 177.698 176.300 -0.299 0.000 1.137 336 R CA 2.469 58.107 56.100 -0.770 0.000 0.944 336 R CB -0.702 28.988 30.300 -1.017 0.000 0.857 336 R HN 0.642 nan 8.270 nan 0.000 0.435 337 D N -0.271 119.982 120.400 -0.245 0.000 2.123 337 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 337 D C 1.891 178.095 176.300 -0.160 0.000 0.992 337 D CA 1.405 55.311 54.000 -0.157 0.000 0.833 337 D CB -0.490 40.225 40.800 -0.141 0.000 0.954 337 D HN 0.260 nan 8.370 nan 0.000 0.455 338 V N 0.875 120.627 119.914 -0.269 0.000 2.427 338 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 338 V C 2.940 178.699 176.094 -0.559 0.000 1.051 338 V CA 1.030 63.017 62.300 -0.522 0.000 1.048 338 V CB -0.214 31.166 31.823 -0.740 0.000 0.666 338 V HN 0.110 nan 8.190 nan 0.000 0.456 339 V N 0.034 119.810 119.914 -0.231 0.000 2.295 339 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 339 V C 2.402 178.631 176.094 0.225 0.000 1.049 339 V CA 2.141 64.509 62.300 0.113 0.000 1.024 339 V CB -0.633 31.359 31.823 0.282 0.000 0.648 339 V HN 0.626 nan 8.190 nan 0.000 0.447 340 E N -0.589 119.685 120.200 0.123 0.000 2.051 340 E HA -0.281 4.069 4.350 -0.000 0.000 0.192 340 E C 2.211 178.932 176.600 0.202 0.000 0.991 340 E CA 1.635 58.124 56.400 0.149 0.000 0.799 340 E CB -0.295 29.454 29.700 0.082 0.000 0.748 340 E HN 0.720 nan 8.360 nan 0.000 0.449 341 H N -0.033 119.080 119.070 0.071 0.000 2.319 341 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 341 H C 1.570 177.070 175.328 0.286 0.000 1.092 341 H CA 1.798 57.921 56.048 0.125 0.000 1.302 341 H CB -0.255 29.547 29.762 0.067 0.000 1.373 341 H HN 0.197 nan 8.280 nan 0.000 0.497 342 W N 0.158 121.434 121.300 -0.039 0.000 2.358 342 W HA -0.032 4.628 4.660 -0.000 0.000 0.303 342 W C 1.155 177.769 176.519 0.158 0.000 1.208 342 W CA 0.175 57.456 57.345 -0.106 0.000 1.274 342 W CB -1.244 28.057 29.460 -0.265 0.000 1.138 342 W HN 0.150 nan 8.180 nan 0.000 0.515 356 A N 1.744 124.573 122.820 0.016 0.000 2.567 356 A HA 0.548 4.868 4.320 -0.000 0.000 0.240 356 A C 0.322 177.940 177.584 0.057 0.000 1.053 356 A CA 0.264 52.330 52.037 0.048 0.000 0.755 356 A CB 0.074 19.107 19.000 0.055 0.000 0.978 356 A HN 0.838 nan 8.150 nan 0.000 0.507 357 L N 4.782 126.040 121.223 0.059 0.000 2.426 357 L HA 0.263 4.603 4.340 -0.000 0.000 0.271 357 L C -1.609 175.294 176.870 0.055 0.000 1.169 357 L CA -1.568 53.302 54.840 0.049 0.000 0.836 357 L CB 0.597 42.679 42.059 0.038 0.000 1.112 357 L HN 0.559 nan 8.230 nan 0.000 0.465 358 P HA 0.112 nan 4.420 nan 0.000 0.274 358 P C -1.072 176.218 177.300 -0.017 0.000 1.231 358 P CA -0.507 62.607 63.100 0.024 0.000 0.790 358 P CB 1.556 33.264 31.700 0.014 0.000 0.951 359 L N 3.403 124.594 121.223 -0.053 0.000 2.305 359 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 359 L C -0.344 176.437 176.870 -0.148 0.000 1.013 359 L CA -0.276 54.495 54.840 -0.115 0.000 0.819 359 L CB 0.441 42.405 42.059 -0.159 0.000 1.227 359 L HN 0.479 nan 8.230 nan 0.000 0.417 360 N N 3.982 122.583 118.700 -0.166 0.000 2.761 360 N HA 0.579 5.319 4.740 -0.000 0.000 0.283 360 N C -1.185 174.167 175.510 -0.263 0.000 1.377 360 N CA -0.776 52.158 53.050 -0.192 0.000 0.791 360 N CB 0.893 39.312 38.487 -0.113 0.000 1.540 360 N HN 0.394 nan 8.380 nan 0.000 0.539 361 I N 0.370 120.789 120.570 -0.251 0.000 2.304 361 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 361 I C 0.694 176.719 176.117 -0.152 0.000 1.018 361 I CA -0.364 60.770 61.300 -0.276 0.000 1.260 361 I CB 0.303 38.152 38.000 -0.253 0.000 1.390 361 I HN 0.779 nan 8.210 nan 0.000 0.475 362 N N 5.813 124.412 118.700 -0.168 0.000 2.716 362 N HA -0.267 4.473 4.740 -0.000 0.000 0.250 362 N C -0.066 175.420 175.510 -0.039 0.000 1.033 362 N CA 0.405 53.397 53.050 -0.097 0.000 0.727 362 N CB -0.604 37.922 38.487 0.065 0.000 0.950 362 N HN 0.851 nan 8.380 nan 0.000 0.541 363 H N -2.673 116.399 119.070 0.003 0.000 2.899 363 H HA -0.185 4.371 4.556 0.000 0.000 0.282 363 H C -0.374 174.952 175.328 -0.002 0.000 1.198 363 H CA 1.386 57.435 56.048 0.003 0.000 1.140 363 H CB -1.550 28.222 29.762 0.017 0.000 1.317 363 H HN 0.498 nan 8.280 nan 0.000 0.375 364 D N 1.238 121.667 120.400 0.048 0.000 2.317 364 D HA 0.098 4.738 4.640 -0.000 0.000 0.234 364 D C 0.955 177.249 176.300 -0.009 0.000 1.112 364 D CA -0.402 53.613 54.000 0.025 0.000 0.840 364 D CB 0.672 41.480 40.800 0.014 0.000 1.078 364 D HN 0.023 nan 8.370 nan 0.000 0.486 365 D N 1.877 122.275 120.400 -0.004 0.000 2.265 365 D HA -0.150 4.490 4.640 -0.000 0.000 0.208 365 D C 1.664 177.933 176.300 -0.052 0.000 0.977 365 D CA 1.240 55.228 54.000 -0.019 0.000 0.871 365 D CB 0.015 40.809 40.800 -0.010 0.000 0.925 365 D HN 0.581 nan 8.370 nan 0.000 0.485 366 T N -2.410 112.097 114.554 -0.078 0.000 3.113 366 T HA 0.291 4.641 4.350 -0.000 0.000 0.256 366 T C 1.123 175.668 174.700 -0.258 0.000 1.131 366 T CA 0.247 62.261 62.100 -0.144 0.000 1.074 366 T CB 0.257 69.043 68.868 -0.137 0.000 0.944 366 T HN 0.051 nan 8.240 nan 0.000 0.516 367 A N 1.287 124.007 122.820 -0.167 0.000 3.154 367 A HA 0.654 4.974 4.320 -0.000 0.000 0.310 367 A C 0.050 177.636 177.584 0.002 0.000 1.093 367 A CA -0.560 51.399 52.037 -0.129 0.000 1.006 367 A CB 0.064 19.055 19.000 -0.014 0.000 1.084 367 A HN 0.337 nan 8.150 nan 0.000 0.549 368 V N 1.416 121.336 119.914 0.010 0.000 2.455 368 V HA 0.138 4.258 4.120 -0.000 0.000 0.273 368 V C 1.342 177.455 176.094 0.032 0.000 1.045 368 V CA 0.612 62.909 62.300 -0.005 0.000 0.976 368 V CB 1.214 33.038 31.823 0.001 0.000 0.993 368 V HN 0.691 nan 8.190 nan 0.000 0.475 369 V N 1.956 121.775 119.914 -0.158 0.000 3.528 369 V HA 0.814 4.934 4.120 -0.000 0.000 0.294 369 V C 0.644 176.638 176.094 -0.167 0.000 1.404 369 V CA 0.875 63.002 62.300 -0.288 0.000 1.065 369 V CB -0.069 31.225 31.823 -0.882 0.000 0.904 369 V HN 1.001 nan 8.190 nan 0.000 0.435 370 G N 0.235 108.972 108.800 -0.104 0.000 2.392 370 G HA2 0.448 4.408 3.960 -0.000 0.000 0.260 370 G HA3 0.448 4.408 3.960 -0.000 0.000 0.260 370 G C -1.281 173.623 174.900 0.006 0.000 1.226 370 G CA -0.057 45.012 45.100 -0.052 0.000 0.913 370 G HN 0.980 nan 8.290 nan 0.000 0.483 371 H N -1.544 117.483 119.070 -0.072 0.000 2.985 371 H HA 0.702 5.258 4.556 -0.000 0.000 0.360 371 H C -1.396 173.903 175.328 -0.047 0.000 1.221 371 H CA -0.822 55.197 56.048 -0.048 0.000 1.121 371 H CB 1.318 31.066 29.762 -0.023 0.000 1.854 371 H HN 0.513 nan 8.280 nan 0.000 0.551 372 V N 1.673 121.580 119.914 -0.012 0.000 2.432 372 V HA 0.252 4.372 4.120 -0.000 0.000 0.271 372 V C 1.341 177.490 176.094 0.092 0.000 1.046 372 V CA 0.438 62.708 62.300 -0.050 0.000 0.945 372 V CB 0.450 32.251 31.823 -0.038 0.000 0.992 372 V HN 0.988 nan 8.190 nan 0.000 0.471 373 A N 4.255 127.105 122.820 0.050 0.000 2.081 373 A HA 0.711 5.031 4.320 -0.000 0.000 0.214 373 A C 0.964 178.674 177.584 0.210 0.000 1.158 373 A CA 0.907 53.080 52.037 0.227 0.000 0.724 373 A CB 0.124 19.284 19.000 0.267 0.000 0.826 373 A HN 1.315 nan 8.150 nan 0.000 0.463 374 A N -1.444 121.447 122.820 0.118 0.000 2.590 374 A HA 0.680 5.000 4.320 -0.000 0.000 0.294 374 A C -1.096 176.490 177.584 0.003 0.000 1.046 374 A CA -0.372 51.723 52.037 0.095 0.000 0.684 374 A CB 0.597 19.717 19.000 0.199 0.000 1.279 374 A HN 0.166 nan 8.150 nan 0.000 0.415 375 M N 1.055 120.638 119.600 -0.028 0.000 2.378 375 M HA 0.584 5.064 4.480 -0.000 0.000 0.289 375 M C -0.957 175.319 176.300 -0.039 0.000 1.136 375 M CA -0.192 55.051 55.300 -0.094 0.000 0.917 375 M CB 2.644 35.110 32.600 -0.224 0.000 1.669 375 M HN 0.840 nan 8.290 nan 0.000 0.461 376 Q N 1.200 120.995 119.800 -0.008 0.000 2.327 376 Q HA 0.383 4.723 4.340 -0.000 0.000 0.265 376 Q C -1.523 174.520 176.000 0.071 0.000 0.993 376 Q CA -0.348 55.474 55.803 0.032 0.000 0.885 376 Q CB 2.529 31.286 28.738 0.033 0.000 1.379 376 Q HN 0.691 nan 8.270 nan 0.000 0.408 377 S N 2.636 118.406 115.700 0.117 0.000 2.499 377 S HA 0.610 5.080 4.470 -0.000 0.000 0.275 377 S C -0.162 174.553 174.600 0.192 0.000 1.257 377 S CA -0.217 58.110 58.200 0.211 0.000 1.050 377 S CB 0.145 63.504 63.200 0.266 0.000 0.937 377 S HN 0.510 nan 8.310 nan 0.000 0.490 378 V N 3.949 124.002 119.914 0.231 0.000 3.182 378 V HA 0.637 4.756 4.120 -0.000 0.000 0.311 378 V C 1.562 177.815 176.094 0.265 0.000 1.221 378 V CA -0.978 61.434 62.300 0.187 0.000 1.060 378 V CB 0.980 32.873 31.823 0.117 0.000 1.164 378 V HN 0.903 nan 8.190 nan 0.000 0.466 379 R N -0.335 120.276 120.500 0.184 0.000 2.113 379 R HA -0.185 4.155 4.340 -0.000 0.000 0.244 379 R C 1.392 177.829 176.300 0.229 0.000 1.142 379 R CA 2.698 58.905 56.100 0.178 0.000 0.953 379 R CB -0.296 30.065 30.300 0.102 0.000 0.860 379 R HN 0.918 nan 8.270 nan 0.000 0.438 380 D N -1.142 119.350 120.400 0.153 0.000 2.350 380 D HA 0.177 4.817 4.640 -0.000 0.000 0.213 380 D C 0.714 176.862 176.300 -0.253 0.000 1.031 380 D CA 1.000 54.994 54.000 -0.010 0.000 0.861 380 D CB 1.174 41.865 40.800 -0.182 0.000 0.926 380 D HN 0.494 nan 8.370 nan 0.000 0.520 381 G N 0.367 108.982 108.800 -0.309 0.000 2.351 381 G HA2 0.197 4.157 3.960 -0.000 0.000 0.279 381 G HA3 0.197 4.157 3.960 -0.000 0.000 0.279 381 G C -2.097 172.619 174.900 -0.306 0.000 1.297 381 G CA -0.920 43.575 45.100 -1.009 0.000 0.886 381 G HN 0.066 nan 8.290 nan 0.000 0.493 382 L N 0.872 122.014 121.223 -0.135 0.000 2.257 382 L HA 0.833 5.173 4.340 -0.000 0.000 0.290 382 L C -0.951 175.911 176.870 -0.013 0.000 1.044 382 L CA -0.970 53.896 54.840 0.042 0.000 0.810 382 L CB 0.508 42.620 42.059 0.088 0.000 1.193 382 L HN 0.508 nan 8.230 nan 0.000 0.425 383 F N 6.031 125.787 119.950 -0.323 0.000 2.450 383 F HA 0.661 5.188 4.527 -0.000 0.000 0.332 383 F C -0.011 175.550 175.800 -0.399 0.000 1.093 383 F CA -0.474 57.134 58.000 -0.653 0.000 1.003 383 F CB 1.125 39.528 39.000 -0.994 0.000 1.151 383 F HN 0.791 nan 8.300 nan 0.000 0.474 384 C N 7.159 125.886 119.300 -0.955 0.000 3.080 384 C HA 0.825 5.285 4.460 -0.000 0.000 0.307 384 C C -2.005 172.636 174.990 -0.582 0.000 1.311 384 C CA -0.975 57.727 59.018 -0.527 0.000 1.533 384 C CB 1.487 29.005 27.740 -0.371 0.000 1.970 384 C HN 0.923 nan 8.230 nan 0.000 0.467 385 L N 3.107 124.192 121.223 -0.231 0.000 2.404 385 L HA 0.755 5.095 4.340 -0.000 0.000 0.272 385 L C 0.073 176.879 176.870 -0.106 0.000 0.980 385 L CA 0.463 55.225 54.840 -0.129 0.000 0.836 385 L CB 0.935 43.026 42.059 0.053 0.000 1.238 385 L HN 1.254 nan 8.230 nan 0.000 0.408 386 G N 3.043 111.750 108.800 -0.155 0.000 2.537 386 G HA2 0.569 4.529 3.960 -0.000 0.000 0.323 386 G HA3 0.569 4.529 3.960 -0.000 0.000 0.323 386 G C -1.411 173.335 174.900 -0.258 0.000 1.207 386 G CA -0.417 44.556 45.100 -0.211 0.000 0.976 386 G HN 0.675 nan 8.290 nan 0.000 0.487 387 C N 1.124 120.145 119.300 -0.465 0.000 2.381 387 C HA 0.580 5.040 4.460 -0.000 0.000 0.328 387 C C -0.303 174.427 174.990 -0.433 0.000 1.190 387 C CA -0.510 58.149 59.018 -0.598 0.000 1.369 387 C CB 0.149 27.451 27.740 -0.731 0.000 2.029 387 C HN 0.517 nan 8.230 nan 0.000 0.448 388 V N 6.950 126.682 119.914 -0.302 0.000 2.389 388 V HA 0.324 4.444 4.120 -0.000 0.000 0.264 388 V C 1.335 177.352 176.094 -0.128 0.000 1.049 388 V CA 0.679 62.887 62.300 -0.153 0.000 0.932 388 V CB 0.960 32.780 31.823 -0.006 0.000 1.011 388 V HN 1.020 nan 8.190 nan 0.000 0.475 389 T N -0.241 114.266 114.554 -0.079 0.000 2.959 389 T HA 0.077 4.427 4.350 -0.000 0.000 0.254 389 T C 1.064 175.765 174.700 0.002 0.000 1.003 389 T CA 0.412 62.492 62.100 -0.033 0.000 0.950 389 T CB 0.258 69.134 68.868 0.013 0.000 1.090 389 T HN 0.499 nan 8.240 nan 0.000 0.503 390 S N 3.525 119.230 115.700 0.009 0.000 2.670 390 S HA 0.140 4.610 4.470 -0.000 0.000 0.308 390 S C -1.423 173.189 174.600 0.020 0.000 1.232 390 S CA -0.992 57.225 58.200 0.028 0.000 1.126 390 S CB 0.574 63.781 63.200 0.012 0.000 0.897 390 S HN 0.127 nan 8.310 nan 0.000 0.508 391 P HA -0.103 nan 4.420 nan 0.000 0.215 391 P C 1.405 178.685 177.300 -0.033 0.000 1.157 391 P CA 1.271 64.365 63.100 -0.009 0.000 0.868 391 P CB 0.126 31.831 31.700 0.007 0.000 0.788 392 R N -1.997 118.502 120.500 -0.001 0.000 2.081 392 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 392 R C 2.275 178.472 176.300 -0.172 0.000 1.131 392 R CA 1.312 57.408 56.100 -0.006 0.000 0.960 392 R CB -1.017 29.382 30.300 0.164 0.000 0.856 392 R HN 0.184 nan 8.270 nan 0.000 0.436 393 F N 1.057 120.681 119.950 -0.543 0.000 2.113 393 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 393 F C 1.803 177.371 175.800 -0.386 0.000 1.103 393 F CA 1.226 58.744 58.000 -0.804 0.000 1.248 393 F CB -0.175 38.244 39.000 -0.967 0.000 0.999 393 F HN -0.103 nan 8.300 nan 0.000 0.475 394 L N 0.637 121.703 121.223 -0.262 0.000 2.127 394 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 394 L C 2.371 179.058 176.870 -0.305 0.000 1.089 394 L CA 1.870 56.540 54.840 -0.283 0.000 0.757 394 L CB -1.686 40.303 42.059 -0.115 0.000 0.899 394 L HN 0.280 nan 8.230 nan 0.000 0.434 395 E N 0.132 120.187 120.200 -0.241 0.000 2.106 395 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 395 E C 2.219 178.662 176.600 -0.262 0.000 0.984 395 E CA 1.070 57.347 56.400 -0.205 0.000 0.806 395 E CB -0.148 29.474 29.700 -0.131 0.000 0.750 395 E HN 0.480 nan 8.360 nan 0.000 0.458 396 I N -0.363 120.016 120.570 -0.319 0.000 2.179 396 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 396 I C 2.243 178.096 176.117 -0.440 0.000 1.088 396 I CA 0.872 61.975 61.300 -0.329 0.000 1.357 396 I CB -0.355 37.463 38.000 -0.304 0.000 1.051 396 I HN 0.021 nan 8.210 nan 0.000 0.409 397 V N 0.978 120.545 119.914 -0.579 0.000 2.332 397 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 397 V C 2.668 178.428 176.094 -0.557 0.000 1.055 397 V CA 2.046 63.980 62.300 -0.610 0.000 1.038 397 V CB -0.849 30.636 31.823 -0.563 0.000 0.651 397 V HN 0.431 nan 8.190 nan 0.000 0.450 398 R N 0.093 120.356 120.500 -0.395 0.000 2.083 398 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 398 R C 2.558 178.675 176.300 -0.304 0.000 1.137 398 R CA 1.895 57.813 56.100 -0.302 0.000 0.951 398 R CB -0.196 29.973 30.300 -0.219 0.000 0.851 398 R HN 0.446 nan 8.270 nan 0.000 0.434 399 R N -0.228 120.096 120.500 -0.293 0.000 2.075 399 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 399 R C 2.373 178.490 176.300 -0.306 0.000 1.126 399 R CA 1.326 57.276 56.100 -0.249 0.000 0.963 399 R CB -0.324 29.854 30.300 -0.204 0.000 0.858 399 R HN 0.274 nan 8.270 nan 0.000 0.435 400 A N 1.205 123.754 122.820 -0.451 0.000 1.898 400 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 400 A C 2.196 179.410 177.584 -0.617 0.000 1.181 400 A CA 1.844 53.548 52.037 -0.555 0.000 0.620 400 A CB -0.619 17.899 19.000 -0.803 0.000 0.819 400 A HN 0.434 nan 8.150 nan 0.000 0.442 401 S N -0.228 115.013 115.700 -0.765 0.000 2.442 401 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 401 S C 1.272 175.756 174.600 -0.194 0.000 1.007 401 S CA 1.309 59.249 58.200 -0.434 0.000 0.965 401 S CB -0.292 62.717 63.200 -0.318 0.000 0.773 401 S HN 0.531 nan 8.310 nan 0.000 0.504 402 E N 1.158 121.236 120.200 -0.202 0.000 2.427 402 E HA 0.083 4.433 4.350 -0.000 0.000 0.196 402 E C 0.522 177.067 176.600 -0.093 0.000 1.028 402 E CA 0.531 56.856 56.400 -0.125 0.000 0.864 402 E CB 0.038 29.665 29.700 -0.122 0.000 0.813 402 E HN 0.539 nan 8.360 nan 0.000 0.514 403 K N 0.351 120.689 120.400 -0.104 0.000 2.646 403 K HA 0.177 4.497 4.320 -0.000 0.000 0.206 403 K C 0.044 176.630 176.600 -0.022 0.000 1.069 403 K CA -0.144 56.106 56.287 -0.061 0.000 1.067 403 K CB 0.960 33.418 32.500 -0.070 0.000 0.807 403 K HN -0.142 nan 8.250 nan 0.000 0.482 404 S N 1.137 116.836 115.700 -0.002 0.000 2.456 404 S HA 0.233 4.702 4.470 -0.000 0.000 0.316 404 S C 0.791 175.409 174.600 0.030 0.000 1.089 404 S CA -0.449 57.782 58.200 0.052 0.000 1.101 404 S CB 1.141 64.431 63.200 0.151 0.000 0.995 404 S HN 0.059 nan 8.310 nan 0.000 0.468 405 E N 3.331 123.544 120.200 0.021 0.000 2.150 405 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 405 E C 1.715 178.323 176.600 0.013 0.000 0.985 405 E CA 0.630 57.037 56.400 0.011 0.000 0.814 405 E CB -0.253 29.450 29.700 0.005 0.000 0.752 405 E HN 0.697 nan 8.360 nan 0.000 0.466 406 L N 0.782 122.015 121.223 0.017 0.000 1.989 406 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 406 L C 2.299 179.183 176.870 0.023 0.000 1.071 406 L CA 1.470 56.316 54.840 0.010 0.000 0.749 406 L CB -0.598 41.457 42.059 -0.007 0.000 0.890 406 L HN -0.105 nan 8.230 nan 0.000 0.431 407 V N -0.826 119.112 119.914 0.041 0.000 2.407 407 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 407 V C 2.594 178.703 176.094 0.025 0.000 1.055 407 V CA 1.814 64.139 62.300 0.042 0.000 1.049 407 V CB -0.744 31.114 31.823 0.059 0.000 0.662 407 V HN 0.519 nan 8.190 nan 0.000 0.455 408 S N -0.568 115.142 115.700 0.016 0.000 2.400 408 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 408 S C 2.072 176.679 174.600 0.012 0.000 1.025 408 S CA 1.341 59.546 58.200 0.008 0.000 0.993 408 S CB -0.313 62.888 63.200 0.002 0.000 0.808 408 S HN 0.547 nan 8.310 nan 0.000 0.478 409 R N 0.605 121.114 120.500 0.015 0.000 2.148 409 R HA 0.126 4.466 4.340 -0.000 0.000 0.227 409 R C 1.406 177.720 176.300 0.024 0.000 1.103 409 R CA 0.566 56.676 56.100 0.016 0.000 0.983 409 R CB -0.427 29.881 30.300 0.014 0.000 0.874 409 R HN 0.457 nan 8.270 nan 0.000 0.451 410 G N 0.939 109.760 108.800 0.035 0.000 2.760 410 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 410 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 410 G C -2.667 172.277 174.900 0.073 0.000 1.359 410 G CA -0.615 44.518 45.100 0.055 0.000 0.861 410 G HN 0.122 nan 8.290 nan 0.000 0.541 411 P HA 0.556 nan 4.420 nan 0.000 0.287 411 P C 0.470 177.788 177.300 0.029 0.000 1.296 411 P CA 0.087 63.242 63.100 0.093 0.000 0.811 411 P CB 1.066 32.863 31.700 0.162 0.000 1.211 412 V N -1.760 118.151 119.914 -0.005 0.000 2.585 412 V HA 0.069 4.189 4.120 -0.000 0.000 0.296 412 V C 1.984 178.067 176.094 -0.020 0.000 1.035 412 V CA 0.624 62.916 62.300 -0.014 0.000 1.084 412 V CB -0.675 31.134 31.823 -0.024 0.000 0.953 412 V HN 0.923 nan 8.190 nan 0.000 0.483 413 S N 5.291 120.987 115.700 -0.008 0.000 2.337 413 S HA -0.275 4.195 4.470 -0.000 0.000 0.399 413 S C 0.552 175.147 174.600 -0.008 0.000 1.134 413 S CA 2.892 61.089 58.200 -0.006 0.000 2.090 413 S CB -1.827 61.370 63.200 -0.005 0.000 1.665 413 S HN 1.029 nan 8.310 nan 0.000 0.502 414 P HA 0.076 nan 4.420 nan 0.000 0.222 414 P C 0.504 177.791 177.300 -0.022 0.000 1.147 414 P CA 0.660 63.754 63.100 -0.011 0.000 0.790 414 P CB -0.344 31.354 31.700 -0.003 0.000 0.780 415 L N 1.476 122.670 121.223 -0.049 0.000 2.416 415 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 415 L C 1.275 178.146 176.870 0.002 0.000 1.161 415 L CA -0.520 54.267 54.840 -0.088 0.000 0.845 415 L CB 0.298 42.186 42.059 -0.284 0.000 1.119 415 L HN 0.109 nan 8.230 nan 0.000 0.464 416 Q N 3.837 123.659 119.800 0.036 0.000 2.352 416 Q HA 0.303 4.643 4.340 -0.000 0.000 0.260 416 Q C -2.491 173.593 176.000 0.140 0.000 0.976 416 Q CA -1.767 54.072 55.803 0.060 0.000 0.881 416 Q CB 0.240 28.992 28.738 0.024 0.000 1.235 416 Q HN 0.299 nan 8.270 nan 0.000 0.419 417 P HA 0.054 nan 4.420 nan 0.000 0.271 417 P C -1.172 176.138 177.300 0.016 0.000 1.216 417 P CA 0.233 63.381 63.100 0.081 0.000 0.776 417 P CB 0.538 32.259 31.700 0.035 0.000 0.881 418 D N 2.303 122.671 120.400 -0.053 0.000 2.328 418 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 418 D C 0.590 176.781 176.300 -0.183 0.000 1.324 418 D CA -0.346 53.546 54.000 -0.179 0.000 0.966 418 D CB 0.742 41.310 40.800 -0.387 0.000 1.324 418 D HN 0.055 nan 8.370 nan 0.000 0.549 419 K N 0.621 120.953 120.400 -0.114 0.000 2.044 419 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 419 K C 1.860 178.402 176.600 -0.097 0.000 1.049 419 K CA 1.252 57.485 56.287 -0.090 0.000 0.927 419 K CB 0.249 32.694 32.500 -0.091 0.000 0.713 419 K HN 0.202 nan 8.250 nan 0.000 0.443 420 V N 0.853 120.686 119.914 -0.135 0.000 2.295 420 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 420 V C 2.250 178.260 176.094 -0.139 0.000 1.049 420 V CA 1.550 63.770 62.300 -0.133 0.000 1.024 420 V CB -0.269 31.465 31.823 -0.148 0.000 0.648 420 V HN 0.110 nan 8.190 nan 0.000 0.447 421 V N -0.120 119.662 119.914 -0.220 0.000 2.343 421 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 421 V C 2.379 178.312 176.094 -0.268 0.000 1.051 421 V CA 2.098 64.225 62.300 -0.288 0.000 1.036 421 V CB -0.671 30.854 31.823 -0.498 0.000 0.654 421 V HN 0.634 nan 8.190 nan 0.000 0.451 422 E N -0.774 119.293 120.200 -0.221 0.000 2.106 422 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 422 E C 2.042 178.603 176.600 -0.064 0.000 0.984 422 E CA 1.284 57.636 56.400 -0.080 0.000 0.806 422 E CB -0.197 29.496 29.700 -0.011 0.000 0.750 422 E HN 0.605 nan 8.360 nan 0.000 0.458 423 F N 1.497 121.337 119.950 -0.185 0.000 2.134 423 F HA -0.148 4.379 4.527 -0.000 0.000 0.299 423 F C 1.915 177.573 175.800 -0.237 0.000 1.097 423 F CA 1.212 59.099 58.000 -0.188 0.000 1.264 423 F CB -0.059 38.827 39.000 -0.190 0.000 1.001 423 F HN -0.088 nan 8.300 nan 0.000 0.479 424 L N -0.869 120.224 121.223 -0.218 0.000 2.046 424 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 424 L C 2.496 179.037 176.870 -0.550 0.000 1.077 424 L CA 1.433 56.013 54.840 -0.433 0.000 0.747 424 L CB -0.962 40.623 42.059 -0.790 0.000 0.896 424 L HN 0.048 nan 8.230 nan 0.000 0.432 425 S N 0.026 115.487 115.700 -0.398 0.000 2.382 425 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 425 S C 1.980 176.537 174.600 -0.072 0.000 1.027 425 S CA 1.255 59.436 58.200 -0.031 0.000 0.991 425 S CB -0.525 62.751 63.200 0.127 0.000 0.823 425 S HN 0.621 nan 8.310 nan 0.000 0.469 426 G N 1.154 109.820 108.800 -0.224 0.000 2.404 426 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 426 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 426 G C 1.570 176.230 174.900 -0.399 0.000 1.189 426 G CA 0.946 45.879 45.100 -0.277 0.000 0.789 426 G HN 0.536 nan 8.290 nan 0.000 0.533 427 S N -0.028 115.257 115.700 -0.692 0.000 2.335 427 S HA 0.001 4.471 4.470 -0.000 0.000 0.217 427 S C 0.687 174.831 174.600 -0.760 0.000 1.032 427 S CA 0.684 58.336 58.200 -0.914 0.000 0.985 427 S CB -0.324 61.969 63.200 -1.510 0.000 0.896 427 S HN 0.424 nan 8.310 nan 0.000 0.445 428 Y N 0.944 121.210 120.300 -0.057 0.000 2.850 428 Y HA 0.609 5.159 4.550 -0.000 0.000 0.360 428 Y C 1.090 177.106 175.900 0.193 0.000 1.174 428 Y CA -0.644 57.504 58.100 0.081 0.000 1.373 428 Y CB -0.145 38.400 38.460 0.142 0.000 1.487 428 Y HN 0.216 nan 8.280 nan 0.000 0.553 429 A N 0.864 123.795 122.820 0.185 0.000 2.209 429 A HA 0.275 4.595 4.320 -0.000 0.000 0.212 429 A C 1.368 179.056 177.584 0.172 0.000 1.158 429 A CA 0.908 53.060 52.037 0.191 0.000 0.742 429 A CB -0.327 18.731 19.000 0.097 0.000 0.790 429 A HN 0.656 nan 8.150 nan 0.000 0.472 430 G N -1.605 107.294 108.800 0.166 0.000 2.600 430 G HA2 0.557 4.517 3.960 -0.000 0.000 0.303 430 G HA3 0.557 4.517 3.960 -0.000 0.000 0.303 430 G C -1.363 173.593 174.900 0.093 0.000 1.253 430 G CA -0.443 44.730 45.100 0.122 0.000 0.974 430 G HN 0.051 nan 8.290 nan 0.000 0.483 431 L N -0.035 121.222 121.223 0.057 0.000 2.341 431 L HA 0.814 5.154 4.340 -0.000 0.000 0.267 431 L C 0.051 176.947 176.870 0.042 0.000 1.009 431 L CA -0.877 53.968 54.840 0.010 0.000 0.819 431 L CB 2.214 44.246 42.059 -0.046 0.000 1.323 431 L HN 0.543 nan 8.230 nan 0.000 0.425 432 S N 2.216 117.936 115.700 0.033 0.000 2.668 432 S HA 0.557 5.027 4.470 -0.000 0.000 0.277 432 S C -1.355 173.354 174.600 0.181 0.000 1.170 432 S CA -0.512 57.767 58.200 0.130 0.000 0.994 432 S CB 0.767 64.105 63.200 0.230 0.000 1.051 432 S HN 0.491 nan 8.310 nan 0.000 0.484 433 L N 5.179 126.517 121.223 0.191 0.000 2.397 433 L HA 0.809 5.149 4.340 -0.000 0.000 0.271 433 L C 0.140 177.165 176.870 0.258 0.000 1.148 433 L CA 0.460 55.428 54.840 0.214 0.000 0.825 433 L CB 0.850 43.043 42.059 0.224 0.000 1.117 433 L HN 0.801 nan 8.230 nan 0.000 0.456 434 A N 3.507 126.474 122.820 0.245 0.000 2.337 434 A HA 0.922 5.242 4.320 -0.000 0.000 0.331 434 A C -0.524 177.122 177.584 0.103 0.000 1.137 434 A CA 0.201 52.329 52.037 0.152 0.000 0.807 434 A CB 1.339 20.466 19.000 0.211 0.000 1.250 434 A HN 1.048 nan 8.150 nan 0.000 0.468 455 F N 2.391 122.196 119.950 -0.243 0.000 2.421 455 F HA 0.403 4.930 4.527 0.000 0.000 0.358 455 F C 1.948 177.709 175.800 -0.065 0.000 1.115 455 F CA -0.388 57.565 58.000 -0.078 0.000 1.160 455 F CB 1.877 40.882 39.000 0.008 0.000 1.123 455 F HN -0.218 nan 8.300 nan 0.000 0.508 456 K N 1.550 122.020 120.400 0.117 0.000 2.078 456 K HA 0.230 4.550 4.320 -0.000 0.000 0.203 456 K C 0.739 177.392 176.600 0.088 0.000 1.043 456 K CA 0.914 57.241 56.287 0.066 0.000 0.960 456 K CB 0.051 32.572 32.500 0.034 0.000 0.761 456 K HN 0.832 nan 8.250 nan 0.000 0.448 457 H N -1.334 117.805 119.070 0.114 0.000 2.838 457 H HA 0.492 5.048 4.556 -0.000 0.000 0.269 457 H C -1.571 173.806 175.328 0.082 0.000 1.463 457 H CA -0.784 55.312 56.048 0.081 0.000 1.141 457 H CB 0.677 30.470 29.762 0.052 0.000 1.821 457 H HN -0.114 nan 8.280 nan 0.000 0.544 458 V N 0.305 120.227 119.914 0.014 0.000 2.604 458 V HA 0.854 4.974 4.120 -0.000 0.000 0.305 458 V C 0.461 176.494 176.094 -0.103 0.000 1.043 458 V CA -0.108 62.177 62.300 -0.025 0.000 0.888 458 V CB 1.003 32.782 31.823 -0.072 0.000 0.995 458 V HN 1.733 nan 8.190 nan 0.000 0.429 459 A N 4.887 127.600 122.820 -0.179 0.000 2.355 459 A HA 0.903 5.223 4.320 -0.000 0.000 0.324 459 A C -0.920 176.534 177.584 -0.217 0.000 1.117 459 A CA -0.658 51.187 52.037 -0.320 0.000 0.785 459 A CB 1.076 19.588 19.000 -0.812 0.000 1.254 459 A HN 0.796 nan 8.150 nan 0.000 0.453 460 L N 1.685 122.789 121.223 -0.199 0.000 2.292 460 L HA 0.542 4.882 4.340 -0.000 0.000 0.284 460 L C -0.070 176.787 176.870 -0.022 0.000 1.065 460 L CA -0.493 54.300 54.840 -0.078 0.000 0.806 460 L CB 0.718 42.701 42.059 -0.128 0.000 1.175 460 L HN 0.925 nan 8.230 nan 0.000 0.431 461 C N -0.420 118.962 119.300 0.137 0.000 3.236 461 C HA 0.491 4.951 4.460 -0.000 0.000 0.312 461 C C 1.566 176.705 174.990 0.248 0.000 1.374 461 C CA -0.289 58.851 59.018 0.203 0.000 1.455 461 C CB 1.415 29.218 27.740 0.106 0.000 1.834 461 C HN 0.866 nan 8.230 nan 0.000 0.460 462 S N 0.035 115.847 115.700 0.187 0.000 2.402 462 S HA 0.065 4.535 4.470 -0.000 0.000 0.229 462 S C 0.468 175.117 174.600 0.080 0.000 1.021 462 S CA 1.262 59.514 58.200 0.086 0.000 0.974 462 S CB -0.351 62.867 63.200 0.029 0.000 0.800 462 S HN 2.025 nan 8.310 nan 0.000 0.484 463 V N 0.339 120.310 119.914 0.094 0.000 2.882 463 V HA 0.623 4.743 4.120 -0.000 0.000 0.295 463 V C -0.076 176.075 176.094 0.095 0.000 1.273 463 V CA -0.285 62.067 62.300 0.087 0.000 0.949 463 V CB 1.340 33.202 31.823 0.065 0.000 1.071 463 V HN 0.481 nan 8.190 nan 0.000 0.432 464 G N 4.398 113.257 108.800 0.098 0.000 2.539 464 G HA2 0.379 4.339 3.960 -0.000 0.000 0.258 464 G HA3 0.379 4.339 3.960 -0.000 0.000 0.258 464 G C 0.480 175.435 174.900 0.092 0.000 1.202 464 G CA -0.454 44.708 45.100 0.102 0.000 0.851 464 G HN 0.876 nan 8.290 nan 0.000 0.556 465 R N -0.099 120.458 120.500 0.096 0.000 2.153 465 R HA 0.018 4.358 4.340 -0.000 0.000 0.218 465 R C 0.769 177.109 176.300 0.068 0.000 1.072 465 R CA 0.544 56.689 56.100 0.075 0.000 0.990 465 R CB 0.084 30.429 30.300 0.075 0.000 0.889 465 R HN 0.407 nan 8.270 nan 0.000 0.452 466 R N 1.411 121.960 120.500 0.082 0.000 2.349 466 R HA 0.234 4.574 4.340 -0.000 0.000 0.299 466 R C -0.063 176.290 176.300 0.089 0.000 1.027 466 R CA -0.686 55.462 56.100 0.079 0.000 0.958 466 R CB 1.109 31.462 30.300 0.089 0.000 1.047 466 R HN -0.122 nan 8.270 nan 0.000 0.468 467 R N 0.613 121.167 120.500 0.090 0.000 2.490 467 R HA 0.144 4.484 4.340 -0.000 0.000 0.280 467 R C 0.963 177.351 176.300 0.147 0.000 1.077 467 R CA 0.562 56.748 56.100 0.143 0.000 1.065 467 R CB 0.893 31.292 30.300 0.165 0.000 1.003 467 R HN 1.036 nan 8.270 nan 0.000 0.470 468 G N 0.881 109.779 108.800 0.164 0.000 2.157 468 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.239 468 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.239 468 G C 0.463 175.451 174.900 0.148 0.000 0.982 468 G CA 0.530 45.692 45.100 0.103 0.000 0.650 468 G HN 0.636 nan 8.290 nan 0.000 0.527 469 T N -0.917 113.724 114.554 0.145 0.000 3.332 469 T HA 0.595 4.945 4.350 -0.000 0.000 0.246 469 T C 0.791 175.572 174.700 0.134 0.000 0.943 469 T CA -0.035 62.149 62.100 0.140 0.000 0.922 469 T CB 0.637 69.568 68.868 0.105 0.000 1.086 469 T HN 0.785 nan 8.240 nan 0.000 0.590 470 L N 2.585 123.912 121.223 0.173 0.000 2.490 470 L HA 0.515 4.855 4.340 -0.000 0.000 0.274 470 L C 0.338 177.304 176.870 0.160 0.000 1.201 470 L CA -0.007 54.929 54.840 0.161 0.000 0.869 470 L CB -0.035 42.120 42.059 0.160 0.000 1.123 470 L HN 0.450 nan 8.230 nan 0.000 0.484 471 A N 5.402 128.285 122.820 0.106 0.000 2.290 471 A HA 0.655 4.975 4.320 -0.000 0.000 0.310 471 A C -0.861 176.723 177.584 0.000 0.000 1.202 471 A CA -0.543 51.487 52.037 -0.013 0.000 0.837 471 A CB 0.843 19.808 19.000 -0.059 0.000 1.139 471 A HN 0.532 nan 8.150 nan 0.000 0.509 472 V N 3.693 123.590 119.914 -0.029 0.000 2.409 472 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 472 V C -1.050 175.037 176.094 -0.011 0.000 1.020 472 V CA -0.312 62.038 62.300 0.082 0.000 0.848 472 V CB 0.698 32.620 31.823 0.165 0.000 0.990 472 V HN 0.810 nan 8.190 nan 0.000 0.430 473 Y N 2.438 122.908 120.300 0.284 0.000 2.419 473 Y HA 0.863 5.413 4.550 -0.000 0.000 0.328 473 Y C 0.829 176.994 175.900 0.442 0.000 1.162 473 Y CA -0.079 58.188 58.100 0.279 0.000 1.174 473 Y CB 2.240 40.803 38.460 0.172 0.000 1.228 473 Y HN 0.780 nan 8.280 nan 0.000 0.473 474 G N 0.839 109.940 108.800 0.501 0.000 2.466 474 G HA2 0.252 4.212 3.960 -0.000 0.000 0.291 474 G HA3 0.252 4.212 3.960 -0.000 0.000 0.291 474 G C -0.520 174.537 174.900 0.261 0.000 1.460 474 G CA -0.934 44.413 45.100 0.412 0.000 0.791 474 G HN 0.380 nan 8.290 nan 0.000 0.505 475 R N -0.479 120.079 120.500 0.097 0.000 2.246 475 R HA 0.123 4.463 4.340 -0.000 0.000 0.199 475 R C -0.167 176.208 176.300 0.125 0.000 0.984 475 R CA 0.393 56.563 56.100 0.117 0.000 1.015 475 R CB 0.243 30.540 30.300 -0.005 0.000 0.930 475 R HN 0.529 nan 8.270 nan 0.000 0.475 476 D N 0.097 120.519 120.400 0.037 0.000 2.391 476 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 476 D C -2.039 174.124 176.300 -0.229 0.000 1.069 476 D CA -2.600 51.325 54.000 -0.126 0.000 0.831 476 D CB 2.297 43.092 40.800 -0.008 0.000 1.204 476 D HN -0.257 nan 8.370 nan 0.000 0.503 477 P HA -0.136 nan 4.420 nan 0.000 0.215 477 P C 0.985 178.054 177.300 -0.384 0.000 1.153 477 P CA 1.022 63.565 63.100 -0.929 0.000 0.853 477 P CB 0.453 30.930 31.700 -2.038 0.000 0.788 478 E N -1.289 118.778 120.200 -0.222 0.000 2.031 478 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 478 E C 1.846 178.510 176.600 0.107 0.000 0.994 478 E CA 1.263 57.706 56.400 0.071 0.000 0.800 478 E CB -1.133 28.654 29.700 0.145 0.000 0.752 478 E HN 0.168 nan 8.360 nan 0.000 0.447 479 W N 0.092 121.372 121.300 -0.034 0.000 2.321 479 W HA -0.236 4.424 4.660 -0.000 0.000 0.306 479 W C 1.995 178.543 176.519 0.049 0.000 1.217 479 W CA 2.032 59.383 57.345 0.010 0.000 1.257 479 W CB -0.499 28.969 29.460 0.014 0.000 1.145 479 W HN -0.015 nan 8.180 nan 0.000 0.509 480 V N 0.944 120.971 119.914 0.188 0.000 2.287 480 V HA -0.384 3.736 4.120 -0.000 0.000 0.248 480 V C 2.569 178.737 176.094 0.123 0.000 1.053 480 V CA 2.895 65.261 62.300 0.110 0.000 1.027 480 V CB -1.679 30.276 31.823 0.220 0.000 0.646 480 V HN 0.471 nan 8.190 nan 0.000 0.447 481 T N -2.671 111.951 114.554 0.113 0.000 2.867 481 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 481 T C 1.699 176.434 174.700 0.059 0.000 1.057 481 T CA 0.889 63.058 62.100 0.115 0.000 1.136 481 T CB -0.309 68.576 68.868 0.029 0.000 0.874 481 T HN 0.368 nan 8.240 nan 0.000 0.466 482 Q N 0.434 120.199 119.800 -0.058 0.000 2.500 482 Q HA 0.122 4.462 4.340 -0.000 0.000 0.213 482 Q C 2.061 177.924 176.000 -0.229 0.000 0.974 482 Q CA 0.582 56.307 55.803 -0.130 0.000 0.918 482 Q CB -0.198 28.444 28.738 -0.160 0.000 0.980 482 Q HN 0.398 nan 8.270 nan 0.000 0.505 483 R N -0.784 119.552 120.500 -0.274 0.000 2.200 483 R HA 0.050 4.390 4.340 -0.000 0.000 0.208 483 R C -0.037 176.003 176.300 -0.434 0.000 1.033 483 R CA 0.329 56.151 56.100 -0.463 0.000 1.000 483 R CB 0.118 30.035 30.300 -0.640 0.000 0.906 483 R HN 0.025 nan 8.270 nan 0.000 0.462 484 F N 0.680 120.561 119.950 -0.116 0.000 2.350 484 F HA 0.310 4.837 4.527 -0.000 0.000 0.365 484 F C -1.388 174.373 175.800 -0.064 0.000 1.122 484 F CA -2.814 55.162 58.000 -0.041 0.000 1.139 484 F CB 1.406 40.406 39.000 -0.001 0.000 1.220 484 F HN -0.096 nan 8.300 nan 0.000 0.499 485 P HA -0.172 nan 4.420 nan 0.000 0.218 485 P C 1.092 178.418 177.300 0.044 0.000 1.148 485 P CA 1.336 64.447 63.100 0.018 0.000 0.822 485 P CB 0.299 31.990 31.700 -0.015 0.000 0.784 486 D N -0.714 119.746 120.400 0.100 0.000 2.218 486 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 486 D C 0.852 177.188 176.300 0.061 0.000 0.976 486 D CA 0.675 54.728 54.000 0.089 0.000 0.853 486 D CB -0.313 40.572 40.800 0.140 0.000 0.939 486 D HN 0.230 nan 8.370 nan 0.000 0.481 487 L N 1.690 122.929 121.223 0.027 0.000 2.410 487 L HA 0.104 4.444 4.340 -0.000 0.000 0.273 487 L C 1.241 178.081 176.870 -0.049 0.000 1.152 487 L CA -0.261 54.533 54.840 -0.076 0.000 0.855 487 L CB 0.850 42.770 42.059 -0.232 0.000 1.129 487 L HN -0.020 nan 8.230 nan 0.000 0.463 488 T N -0.484 114.042 114.554 -0.045 0.000 2.862 488 T HA 0.428 4.778 4.350 -0.000 0.000 0.276 488 T C 1.141 175.818 174.700 -0.038 0.000 0.974 488 T CA -0.174 61.908 62.100 -0.030 0.000 0.966 488 T CB 1.625 70.482 68.868 -0.018 0.000 1.072 488 T HN 0.589 nan 8.240 nan 0.000 0.538 489 A N 0.370 123.175 122.820 -0.025 0.000 1.969 489 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 489 A C 2.577 180.145 177.584 -0.027 0.000 1.169 489 A CA 1.633 53.656 52.037 -0.022 0.000 0.635 489 A CB -1.509 17.482 19.000 -0.014 0.000 0.810 489 A HN 1.187 nan 8.150 nan 0.000 0.445 490 A N 0.075 122.880 122.820 -0.026 0.000 1.930 490 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 490 A C 1.753 179.316 177.584 -0.036 0.000 1.175 490 A CA 1.753 53.774 52.037 -0.026 0.000 0.627 490 A CB -0.489 18.501 19.000 -0.018 0.000 0.815 490 A HN 0.440 nan 8.150 nan 0.000 0.443 491 D N -0.230 120.143 120.400 -0.046 0.000 2.117 491 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 491 D C 2.162 178.414 176.300 -0.081 0.000 0.987 491 D CA 1.141 55.099 54.000 -0.069 0.000 0.829 491 D CB -0.360 40.377 40.800 -0.105 0.000 0.961 491 D HN 0.442 nan 8.370 nan 0.000 0.460 492 R N 0.589 121.046 120.500 -0.072 0.000 2.115 492 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 492 R C 1.570 177.853 176.300 -0.028 0.000 1.111 492 R CA 0.902 56.980 56.100 -0.036 0.000 0.976 492 R CB -0.060 30.232 30.300 -0.013 0.000 0.870 492 R HN 0.224 nan 8.270 nan 0.000 0.445 493 D N -0.015 120.356 120.400 -0.048 0.000 2.117 493 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 493 D C 1.949 178.188 176.300 -0.101 0.000 0.982 493 D CA 1.526 55.481 54.000 -0.075 0.000 0.828 493 D CB -0.434 40.331 40.800 -0.058 0.000 0.967 493 D HN 0.346 nan 8.370 nan 0.000 0.464 494 G N 1.031 109.788 108.800 -0.071 0.000 2.421 494 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 494 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 494 G C 1.857 176.712 174.900 -0.076 0.000 1.171 494 G CA 0.336 45.397 45.100 -0.065 0.000 0.775 494 G HN 0.222 nan 8.290 nan 0.000 0.543 495 L N -0.288 120.909 121.223 -0.044 0.000 2.017 495 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 495 L C 2.931 179.715 176.870 -0.143 0.000 1.073 495 L CA 1.394 56.250 54.840 0.027 0.000 0.745 495 L CB -0.406 41.732 42.059 0.132 0.000 0.894 495 L HN 0.172 nan 8.230 nan 0.000 0.432 496 R N 0.348 120.666 120.500 -0.305 0.000 2.083 496 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 496 R C 2.315 178.030 176.300 -0.975 0.000 1.137 496 R CA 1.610 57.102 56.100 -1.014 0.000 0.951 496 R CB -0.332 29.644 30.300 -0.539 0.000 0.851 496 R HN 0.360 nan 8.270 nan 0.000 0.434 497 A N 0.624 123.163 122.820 -0.468 0.000 1.986 497 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 497 A C 2.011 179.436 177.584 -0.265 0.000 1.171 497 A CA 1.586 53.433 52.037 -0.316 0.000 0.640 497 A CB -0.373 18.521 19.000 -0.177 0.000 0.811 497 A HN 0.548 nan 8.150 nan 0.000 0.451 498 Q N -0.914 118.746 119.800 -0.233 0.000 2.008 498 Q HA -0.116 4.224 4.340 -0.000 0.000 0.196 498 Q C 2.179 178.187 176.000 0.013 0.000 0.973 498 Q CA 1.347 57.105 55.803 -0.075 0.000 0.826 498 Q CB -0.399 28.345 28.738 0.011 0.000 0.894 498 Q HN 1.067 nan 8.270 nan 0.000 0.439 499 W N 0.965 122.293 121.300 0.048 0.000 2.525 499 W HA -0.057 4.603 4.660 -0.000 0.000 0.259 499 W C 0.948 177.514 176.519 0.079 0.000 1.253 499 W CA 0.330 57.726 57.345 0.084 0.000 1.262 499 W CB -0.374 29.142 29.460 0.093 0.000 1.122 499 W HN 0.197 nan 8.180 nan 0.000 0.607 500 Q N 1.003 120.743 119.800 -0.100 0.000 2.435 500 Q HA 0.036 4.376 4.340 -0.000 0.000 0.207 500 Q C 1.025 177.045 176.000 0.033 0.000 0.956 500 Q CA 0.671 56.446 55.803 -0.047 0.000 0.917 500 Q CB 0.027 28.562 28.738 -0.339 0.000 0.997 500 Q HN 0.318 nan 8.270 nan 0.000 0.497 505 T N -0.877 113.582 114.554 -0.158 0.000 2.906 505 T HA 0.806 5.156 4.350 -0.000 0.000 0.295 505 T C 0.520 175.163 174.700 -0.095 0.000 1.075 505 T CA -0.480 61.524 62.100 -0.160 0.000 1.005 505 T CB 1.877 70.555 68.868 -0.318 0.000 1.136 505 T HN 0.722 nan 8.240 nan 0.000 0.498 506 A N 1.185 123.970 122.820 -0.059 0.000 2.233 506 A HA 0.493 4.813 4.320 -0.000 0.000 0.230 506 A C 1.030 178.601 177.584 -0.023 0.000 1.347 506 A CA 0.057 52.075 52.037 -0.032 0.000 1.087 506 A CB -1.113 17.876 19.000 -0.018 0.000 0.871 506 A HN 0.794 nan 8.150 nan 0.000 0.519 507 V N -1.625 118.269 119.914 -0.034 0.000 3.141 507 V HA 0.130 4.250 4.120 -0.000 0.000 0.225 507 V C 0.206 176.300 176.094 -0.000 0.000 1.352 507 V CA 0.361 62.659 62.300 -0.005 0.000 1.316 507 V CB -0.044 31.793 31.823 0.024 0.000 1.126 507 V HN 0.379 nan 8.190 nan 0.000 0.493 512 D N 2.171 122.602 120.400 0.051 0.000 2.313 512 D HA 0.454 5.094 4.640 -0.000 0.000 0.239 512 D C -1.049 175.306 176.300 0.091 0.000 1.142 512 D CA -1.604 52.443 54.000 0.079 0.000 0.847 512 D CB 1.949 42.809 40.800 0.100 0.000 1.082 512 D HN 0.086 nan 8.370 nan 0.000 0.480 513 P HA 0.020 nan 4.420 nan 0.000 0.241 513 P C 0.420 177.793 177.300 0.122 0.000 1.191 513 P CA -0.231 62.918 63.100 0.082 0.000 0.771 513 P CB 0.013 31.748 31.700 0.059 0.000 0.929 514 F N 2.066 122.013 119.950 -0.004 0.000 2.467 514 F HA 0.202 4.729 4.527 -0.000 0.000 0.362 514 F C 1.220 177.032 175.800 0.019 0.000 1.090 514 F CA -0.469 57.532 58.000 0.002 0.000 1.202 514 F CB 0.667 39.694 39.000 0.045 0.000 1.113 514 F HN -0.304 nan 8.300 nan 0.000 0.541 515 R N 4.048 124.284 120.500 -0.441 0.000 2.700 515 R HA 0.175 4.514 4.340 -0.000 0.000 0.399 515 R C -0.215 175.804 176.300 -0.469 0.000 1.115 515 R CA -0.177 55.726 56.100 -0.327 0.000 1.058 515 R CB 0.885 31.084 30.300 -0.169 0.000 1.389 515 R HN 0.582 nan 8.270 nan 0.000 0.582 516 S N 0.286 115.405 115.700 -0.969 0.000 2.921 516 S HA 0.479 4.949 4.470 -0.000 0.000 0.315 516 S C -1.539 172.917 174.600 -0.240 0.000 1.087 516 S CA -0.564 57.272 58.200 -0.607 0.000 0.877 516 S CB 1.281 64.114 63.200 -0.611 0.000 1.340 516 S HN 0.293 nan 8.310 nan 0.000 0.622 517 D N -0.840 119.612 120.400 0.087 0.000 2.759 517 D HA 0.317 4.957 4.640 -0.000 0.000 0.321 517 D C 0.761 177.191 176.300 0.218 0.000 1.267 517 D CA 0.128 54.285 54.000 0.262 0.000 0.933 517 D CB 0.387 41.330 40.800 0.238 0.000 1.431 517 D HN 0.429 nan 8.370 nan 0.000 0.504 518 S N -1.114 114.591 115.700 0.008 0.000 2.400 518 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 518 S C 1.637 176.151 174.600 -0.144 0.000 1.025 518 S CA 0.917 59.039 58.200 -0.131 0.000 0.993 518 S CB -0.985 62.017 63.200 -0.330 0.000 0.808 518 S HN 0.520 nan 8.310 nan 0.000 0.478 519 Y N 2.483 122.841 120.300 0.098 0.000 2.200 519 Y HA 0.141 4.691 4.550 -0.000 0.000 0.290 519 Y C 3.003 178.960 175.900 0.095 0.000 1.137 519 Y CA 0.521 58.669 58.100 0.079 0.000 1.163 519 Y CB -1.299 37.195 38.460 0.056 0.000 0.988 519 Y HN 0.388 nan 8.280 nan 0.000 0.518 520 G N 0.132 109.078 108.800 0.244 0.000 2.418 520 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.217 520 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.217 520 G C 1.643 176.663 174.900 0.201 0.000 1.158 520 G CA 1.045 46.257 45.100 0.187 0.000 0.771 520 G HN 0.356 nan 8.290 nan 0.000 0.545 521 L N -0.359 121.007 121.223 0.238 0.000 2.141 521 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 521 L C 2.668 179.665 176.870 0.212 0.000 1.094 521 L CA 0.243 55.251 54.840 0.279 0.000 0.763 521 L CB -0.389 41.870 42.059 0.333 0.000 0.908 521 L HN 0.201 nan 8.230 nan 0.000 0.437 522 L N 0.384 121.701 121.223 0.158 0.000 2.027 522 L HA -0.020 4.320 4.340 -0.000 0.000 0.206 522 L C 2.412 179.364 176.870 0.137 0.000 1.074 522 L CA 2.048 56.966 54.840 0.130 0.000 0.745 522 L CB -1.134 40.989 42.059 0.107 0.000 0.898 522 L HN 0.107 nan 8.230 nan 0.000 0.433 523 G N -0.652 108.237 108.800 0.149 0.000 2.446 523 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.217 523 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.217 523 G C 1.482 176.460 174.900 0.130 0.000 1.168 523 G CA 1.043 46.221 45.100 0.131 0.000 0.771 523 G HN 0.553 nan 8.290 nan 0.000 0.551 524 N N 0.826 119.617 118.700 0.150 0.000 2.166 524 N HA -0.164 4.576 4.740 -0.000 0.000 0.186 524 N C 2.371 177.968 175.510 0.144 0.000 1.019 524 N CA 2.006 55.151 53.050 0.159 0.000 0.856 524 N CB -0.240 38.371 38.487 0.207 0.000 0.993 524 N HN 0.323 nan 8.380 nan 0.000 0.426 525 S N -0.745 115.035 115.700 0.132 0.000 2.399 525 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 525 S C 2.080 176.724 174.600 0.073 0.000 1.022 525 S CA 1.157 59.404 58.200 0.078 0.000 0.983 525 S CB -0.884 62.354 63.200 0.064 0.000 0.803 525 S HN 0.196 nan 8.310 nan 0.000 0.480 526 V N 2.371 122.347 119.914 0.105 0.000 2.427 526 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 526 V C 1.927 178.134 176.094 0.189 0.000 1.051 526 V CA 2.412 64.795 62.300 0.137 0.000 1.048 526 V CB -0.878 31.032 31.823 0.145 0.000 0.666 526 V HN 0.399 nan 8.190 nan 0.000 0.456 527 D N 0.902 121.398 120.400 0.159 0.000 2.123 527 D HA -0.144 4.496 4.640 -0.000 0.000 0.196 527 D C 2.195 178.588 176.300 0.155 0.000 0.992 527 D CA 1.718 55.820 54.000 0.169 0.000 0.833 527 D CB -0.492 40.386 40.800 0.129 0.000 0.954 527 D HN 0.556 nan 8.370 nan 0.000 0.455 528 A N 0.560 123.437 122.820 0.096 0.000 2.019 528 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 528 A C 2.243 179.814 177.584 -0.021 0.000 1.164 528 A CA 0.697 52.759 52.037 0.042 0.000 0.644 528 A CB -0.701 18.303 19.000 0.007 0.000 0.805 528 A HN 0.247 nan 8.150 nan 0.000 0.449 529 L N -2.237 118.949 121.223 -0.062 0.000 2.549 529 L HA -0.095 4.245 4.340 -0.000 0.000 0.229 529 L C 0.979 177.474 176.870 -0.625 0.000 1.158 529 L CA 0.768 55.419 54.840 -0.315 0.000 0.842 529 L CB -0.238 41.592 42.059 -0.381 0.000 0.952 529 L HN 0.529 nan 8.230 nan 0.000 0.452 530 Y N -1.261 119.050 120.300 0.018 0.000 2.682 530 Y HA 0.336 4.886 4.550 -0.000 0.000 0.251 530 Y C 0.552 176.464 175.900 0.020 0.000 1.172 530 Y CA -0.795 57.316 58.100 0.018 0.000 1.186 530 Y CB 0.234 38.706 38.460 0.020 0.000 1.216 530 Y HN -0.057 nan 8.280 nan 0.000 0.540 531 I N 1.484 122.098 120.570 0.072 0.000 2.452 531 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 531 I C 0.551 176.690 176.117 0.037 0.000 1.079 531 I CA -0.434 60.904 61.300 0.064 0.000 1.387 531 I CB 0.541 38.570 38.000 0.048 0.000 1.404 531 I HN -0.013 nan 8.210 nan 0.000 0.522 532 R N 5.855 126.383 120.500 0.047 0.000 2.537 532 R HA 0.040 4.380 4.340 -0.000 0.000 0.280 532 R C 0.341 176.651 176.300 0.017 0.000 1.058 532 R CA 0.326 56.444 56.100 0.031 0.000 1.057 532 R CB 0.150 30.471 30.300 0.035 0.000 0.973 532 R HN 0.516 nan 8.270 nan 0.000 0.438 533 E N 1.365 121.569 120.200 0.008 0.000 2.586 533 E HA -0.343 4.007 4.350 -0.000 0.000 0.259 533 E C 0.727 177.332 176.600 0.009 0.000 1.107 533 E CA 1.074 57.477 56.400 0.005 0.000 0.754 533 E CB -1.242 28.457 29.700 -0.000 0.000 1.335 533 E HN 0.744 nan 8.360 nan 0.000 0.411 534 R N 0.594 121.097 120.500 0.005 0.000 2.103 534 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 534 R C 2.485 178.794 176.300 0.015 0.000 1.132 534 R CA 1.961 58.066 56.100 0.009 0.000 0.925 534 R CB -0.270 30.024 30.300 -0.009 0.000 0.842 534 R HN 0.333 nan 8.270 nan 0.000 0.430 535 L N -0.041 121.185 121.223 0.005 0.000 2.046 535 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 535 L C -0.733 176.156 176.870 0.031 0.000 1.077 535 L CA 1.102 55.949 54.840 0.012 0.000 0.747 535 L CB -1.126 40.932 42.059 -0.001 0.000 0.896 535 L HN 0.261 nan 8.230 nan 0.000 0.432 536 P HA -0.169 nan 4.420 nan 0.000 0.216 536 P C 1.382 178.731 177.300 0.082 0.000 1.153 536 P CA 1.361 64.489 63.100 0.048 0.000 0.848 536 P CB 0.055 31.771 31.700 0.027 0.000 0.787 537 K N -1.078 119.359 120.400 0.061 0.000 2.057 537 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 537 K C 1.884 178.567 176.600 0.138 0.000 1.049 537 K CA 1.049 57.387 56.287 0.085 0.000 0.931 537 K CB -0.748 31.779 32.500 0.046 0.000 0.714 537 K HN 0.025 nan 8.250 nan 0.000 0.440 538 L N 1.405 122.684 121.223 0.095 0.000 2.046 538 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 538 L C 2.140 179.062 176.870 0.086 0.000 1.077 538 L CA 1.625 56.517 54.840 0.087 0.000 0.747 538 L CB -0.529 41.564 42.059 0.057 0.000 0.896 538 L HN 0.113 nan 8.230 nan 0.000 0.432 539 R N -2.240 118.309 120.500 0.082 0.000 2.092 539 R HA -0.201 4.139 4.340 -0.000 0.000 0.231 539 R C 2.235 178.579 176.300 0.073 0.000 1.119 539 R CA 1.367 57.503 56.100 0.061 0.000 0.970 539 R CB -0.646 29.685 30.300 0.052 0.000 0.864 539 R HN 0.322 nan 8.270 nan 0.000 0.440 540 Y N 2.523 122.828 120.300 0.008 0.000 2.181 540 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 540 Y C 1.706 177.612 175.900 0.009 0.000 1.146 540 Y CA 1.717 59.821 58.100 0.006 0.000 1.164 540 Y CB -0.102 38.363 38.460 0.008 0.000 0.982 540 Y HN 0.003 nan 8.280 nan 0.000 0.515 541 D N 0.214 120.704 120.400 0.150 0.000 2.117 541 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 541 D C 2.041 178.335 176.300 -0.010 0.000 0.987 541 D CA 1.414 55.462 54.000 0.080 0.000 0.829 541 D CB -0.343 40.538 40.800 0.136 0.000 0.961 541 D HN 0.365 nan 8.370 nan 0.000 0.460 542 K N 0.512 120.909 120.400 -0.004 0.000 2.063 542 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 542 K C 2.146 178.698 176.600 -0.081 0.000 1.048 542 K CA 1.344 57.613 56.287 -0.030 0.000 0.928 542 K CB 0.020 32.510 32.500 -0.017 0.000 0.713 542 K HN 0.028 nan 8.250 nan 0.000 0.442 543 Q N 0.364 120.091 119.800 -0.122 0.000 2.123 543 Q HA -0.147 4.193 4.340 -0.000 0.000 0.199 543 Q C 2.082 177.969 176.000 -0.190 0.000 0.966 543 Q CA 1.041 56.752 55.803 -0.153 0.000 0.845 543 Q CB -0.067 28.567 28.738 -0.173 0.000 0.907 543 Q HN 0.277 nan 8.270 nan 0.000 0.439 544 L N 0.272 121.332 121.223 -0.271 0.000 2.012 544 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 544 L C 2.102 178.884 176.870 -0.145 0.000 1.073 544 L CA 1.896 56.580 54.840 -0.259 0.000 0.748 544 L CB -0.445 41.429 42.059 -0.308 0.000 0.891 544 L HN 0.367 nan 8.230 nan 0.000 0.431 545 V N -2.753 117.119 119.914 -0.071 0.000 3.646 545 V HA 0.411 4.531 4.120 -0.000 0.000 0.277 545 V C 1.525 177.620 176.094 0.003 0.000 1.274 545 V CA 0.360 62.679 62.300 0.033 0.000 1.164 545 V CB -1.032 30.952 31.823 0.268 0.000 0.926 545 V HN 0.627 nan 8.190 nan 0.000 0.442 546 G N 0.314 109.074 108.800 -0.067 0.000 2.168 546 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 546 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 546 G C 0.573 175.392 174.900 -0.135 0.000 0.997 546 G CA 0.593 45.642 45.100 -0.086 0.000 0.708 546 G HN 0.747 nan 8.290 nan 0.000 0.520 547 V N 1.114 120.921 119.914 -0.179 0.000 2.871 547 V HA -0.139 3.981 4.120 -0.000 0.000 0.256 547 V C 3.047 179.043 176.094 -0.163 0.000 1.082 547 V CA 2.679 64.825 62.300 -0.258 0.000 1.105 547 V CB -0.750 30.875 31.823 -0.330 0.000 0.713 547 V HN 0.792 nan 8.190 nan 0.000 0.473 548 T N -0.360 114.126 114.554 -0.114 0.000 2.620 548 T HA -0.332 4.018 4.350 -0.000 0.000 0.267 548 T C 1.551 176.203 174.700 -0.081 0.000 1.044 548 T CA 2.012 64.063 62.100 -0.082 0.000 1.161 548 T CB -0.332 68.495 68.868 -0.069 0.000 0.862 548 T HN 0.472 nan 8.240 nan 0.000 0.438 549 E N 1.148 121.296 120.200 -0.087 0.000 1.993 549 E HA 0.128 4.478 4.350 -0.000 0.000 0.198 549 E C 1.151 177.695 176.600 -0.093 0.000 0.999 549 E CA 0.475 56.828 56.400 -0.078 0.000 0.850 549 E CB -0.379 29.277 29.700 -0.073 0.000 0.796 549 E HN 0.321 nan 8.360 nan 0.000 0.482 550 R N 2.375 122.801 120.500 -0.123 0.000 2.912 550 R HA -0.117 4.223 4.340 -0.000 0.000 0.308 550 R C -0.959 175.254 176.300 -0.146 0.000 0.787 550 R CA 0.407 56.415 56.100 -0.153 0.000 1.117 550 R CB -0.635 29.528 30.300 -0.229 0.000 0.893 550 R HN 0.096 nan 8.270 nan 0.000 0.401 551 E N 2.227 122.371 120.200 -0.094 0.000 2.502 551 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 551 E C -0.059 176.507 176.600 -0.056 0.000 0.974 551 E CA 1.115 57.479 56.400 -0.061 0.000 0.936 551 E CB 0.509 30.195 29.700 -0.023 0.000 0.926 551 E HN 0.788 nan 8.360 nan 0.000 0.459 552 S N 1.813 117.485 115.700 -0.047 0.000 2.727 552 S HA 0.274 4.744 4.470 -0.000 0.000 0.278 552 S C -0.483 174.101 174.600 -0.026 0.000 1.186 552 S CA -0.803 57.413 58.200 0.027 0.000 0.836 552 S CB 0.168 63.353 63.200 -0.025 0.000 1.186 552 S HN 0.439 nan 8.310 nan 0.000 0.499 553 Y N 0.511 120.972 120.300 0.270 0.000 2.490 553 Y HA 0.359 4.909 4.550 -0.000 0.000 0.281 553 Y C 0.946 176.924 175.900 0.129 0.000 1.174 553 Y CA -0.352 57.856 58.100 0.181 0.000 1.295 553 Y CB -0.110 38.471 38.460 0.201 0.000 1.062 553 Y HN 0.405 nan 8.280 nan 0.000 0.522 554 V N 2.084 122.130 119.914 0.220 0.000 2.644 554 V HA -0.134 3.986 4.120 -0.000 0.000 0.305 554 V C 1.141 177.294 176.094 0.098 0.000 1.053 554 V CA 0.424 62.812 62.300 0.148 0.000 1.186 554 V CB 0.773 32.643 31.823 0.078 0.000 0.895 554 V HN 0.268 nan 8.190 nan 0.000 0.490 555 K N 3.089 123.534 120.400 0.076 0.000 2.361 555 K HA 0.309 4.629 4.320 -0.000 0.000 0.194 555 K C 0.740 177.351 176.600 0.019 0.000 1.032 555 K CA 0.532 56.842 56.287 0.038 0.000 1.048 555 K CB 0.429 32.934 32.500 0.008 0.000 0.842 555 K HN 0.740 nan 8.250 nan 0.000 0.526 556 A N 0.000 122.835 122.820 0.025 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 556 A CA 0.000 52.048 52.037 0.018 0.000 0.836 556 A CB 0.000 19.017 19.000 0.028 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486