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 3fvk_1_A DATA FIRST_RESID 415 DATA SEQUENCE ANRTLIVTTI LEEPYVMYRK SDKPLYGNDR FEGYCLDLLK ELSNILGFIY DATA SEQUENCE DVKLVPDGKY GAQNDKGEWN GMVKELIDHR ADLAVAPLTI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXGTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXPID SADDLAKQTK DATA SEQUENCE IEYGAVRDGS TMTFFKKSKI STYEKMWAFM SSRQQTALVR NSDEGIQRVL DATA SEQUENCE TTDYALLMES TSIEYVTQRN cNLTQIGGLI DSKGYGVGTP IGSPYRDKIT DATA SEQUENCE IAILQLQEEG KLHMMKEKWW RGNGcP 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 415 A HA 0.000 nan 4.320 nan 0.000 0.244 415 A C 0.000 177.617 177.584 0.054 0.000 1.274 415 A CA 0.000 52.062 52.037 0.042 0.000 0.836 415 A CB 0.000 19.023 19.000 0.038 0.000 0.831 416 N N 1.371 120.116 118.700 0.075 0.000 2.412 416 N HA 0.283 5.045 4.740 0.037 0.000 0.254 416 N C 0.193 175.755 175.510 0.086 0.000 1.232 416 N CA -0.178 52.930 53.050 0.096 0.000 0.880 416 N CB 0.408 38.980 38.487 0.143 0.000 1.076 416 N HN 0.797 nan 8.380 nan 0.000 0.458 417 R N 0.991 121.536 120.500 0.075 0.000 2.638 417 R HA -0.048 4.314 4.340 0.037 0.000 0.268 417 R C -0.517 175.813 176.300 0.051 0.000 1.006 417 R CA 0.241 56.373 56.100 0.053 0.000 1.088 417 R CB 0.116 30.444 30.300 0.046 0.000 0.950 417 R HN 0.606 nan 8.270 nan 0.000 0.419 418 T N 5.935 120.514 114.554 0.042 0.000 2.853 418 T HA 0.121 4.493 4.350 0.037 0.000 0.298 418 T C 0.322 175.028 174.700 0.010 0.000 0.978 418 T CA -0.134 61.997 62.100 0.051 0.000 1.152 418 T CB 0.212 69.104 68.868 0.040 0.000 0.914 418 T HN 0.360 nan 8.240 nan 0.000 0.539 419 L N 4.185 125.399 121.223 -0.015 0.000 2.380 419 L HA 0.399 4.761 4.340 0.037 0.000 0.273 419 L C 0.437 177.279 176.870 -0.047 0.000 1.138 419 L CA -0.508 54.237 54.840 -0.159 0.000 0.832 419 L CB 0.469 42.224 42.059 -0.507 0.000 1.124 419 L HN 0.518 nan 8.230 nan 0.000 0.454 420 I N 3.253 123.774 120.570 -0.083 0.000 2.342 420 I HA 0.209 4.401 4.170 0.037 0.000 0.291 420 I C -0.289 175.781 176.117 -0.079 0.000 1.010 420 I CA -0.455 60.820 61.300 -0.041 0.000 1.308 420 I CB 1.604 39.580 38.000 -0.040 0.000 1.400 420 I HN 0.223 nan 8.210 nan 0.000 0.488 421 V N 5.310 125.199 119.914 -0.041 0.000 2.357 421 V HA 0.226 4.368 4.120 0.037 0.000 0.284 421 V C 0.332 176.363 176.094 -0.105 0.000 1.018 421 V CA -0.481 61.765 62.300 -0.091 0.000 0.841 421 V CB 1.606 33.378 31.823 -0.084 0.000 0.991 421 V HN 0.744 nan 8.190 nan 0.000 0.437 422 T N 3.931 118.407 114.554 -0.130 0.000 2.856 422 T HA 0.566 4.938 4.350 0.037 0.000 0.292 422 T C -0.120 174.470 174.700 -0.184 0.000 0.980 422 T CA 0.252 62.266 62.100 -0.144 0.000 1.091 422 T CB 1.115 69.904 68.868 -0.132 0.000 0.936 422 T HN 0.929 nan 8.240 nan 0.000 0.503 423 T N 3.463 117.880 114.554 -0.227 0.000 2.645 423 T HA 0.711 5.083 4.350 0.037 0.000 0.300 423 T C -1.792 172.717 174.700 -0.319 0.000 1.210 423 T CA -0.644 61.289 62.100 -0.279 0.000 1.034 423 T CB 1.080 69.759 68.868 -0.314 0.000 1.537 423 T HN 0.683 nan 8.240 nan 0.000 0.492 424 I N 1.070 121.428 120.570 -0.352 0.000 2.918 424 I HA 0.511 4.703 4.170 0.037 0.000 0.301 424 I C -1.360 174.586 176.117 -0.286 0.000 1.312 424 I CA -1.219 59.871 61.300 -0.350 0.000 1.007 424 I CB 1.813 39.489 38.000 -0.540 0.000 1.281 424 I HN 0.601 nan 8.210 nan 0.000 0.440 425 L N 5.301 126.392 121.223 -0.221 0.000 2.410 425 L HA 0.354 4.716 4.340 0.037 0.000 0.273 425 L C -0.610 176.218 176.870 -0.070 0.000 1.144 425 L CA 0.413 55.153 54.840 -0.168 0.000 0.863 425 L CB 0.311 42.289 42.059 -0.136 0.000 1.140 425 L HN 0.465 nan 8.230 nan 0.000 0.463 426 E N 2.623 122.798 120.200 -0.042 0.000 2.454 426 E HA 0.149 4.521 4.350 0.037 0.000 0.315 426 E C -1.039 175.574 176.600 0.023 0.000 0.907 426 E CA -0.399 56.032 56.400 0.052 0.000 0.797 426 E CB 1.104 30.878 29.700 0.122 0.000 1.396 426 E HN 0.486 nan 8.360 nan 0.000 0.389 427 E N 4.550 124.717 120.200 -0.054 0.000 2.373 427 E HA 0.179 4.551 4.350 0.037 0.000 0.267 427 E C -1.678 174.539 176.600 -0.639 0.000 1.032 427 E CA -1.649 54.583 56.400 -0.280 0.000 0.889 427 E CB 0.818 30.434 29.700 -0.140 0.000 0.984 427 E HN 0.276 nan 8.360 nan 0.000 0.425 428 P HA 0.057 nan 4.420 nan 0.000 0.259 428 P C -0.309 176.479 177.300 -0.853 0.000 1.530 428 P CA 0.158 62.655 63.100 -1.005 0.000 1.022 428 P CB 0.049 30.979 31.700 -1.284 0.000 1.514 429 Y N -0.038 119.996 120.300 -0.444 0.000 2.206 429 Y HA 0.034 4.604 4.550 0.034 0.000 0.292 429 Y C 1.338 177.035 175.900 -0.337 0.000 1.123 429 Y CA 0.948 58.875 58.100 -0.289 0.000 1.142 429 Y CB -0.021 38.350 38.460 -0.148 0.000 1.006 429 Y HN -0.250 nan 8.280 nan 0.000 0.518 430 V N 2.793 122.623 119.914 -0.140 0.000 2.610 430 V HA 0.373 4.515 4.120 0.037 0.000 0.298 430 V C -0.465 175.522 176.094 -0.178 0.000 1.067 430 V CA -0.819 61.364 62.300 -0.195 0.000 0.894 430 V CB 1.600 33.284 31.823 -0.232 0.000 1.015 430 V HN 0.174 nan 8.190 nan 0.000 0.432 431 M N 2.981 122.500 119.600 -0.135 0.000 2.683 431 M HA 0.654 5.156 4.480 0.037 0.000 0.274 431 M C -1.862 174.440 176.300 0.003 0.000 1.272 431 M CA -0.862 54.386 55.300 -0.087 0.000 0.833 431 M CB 1.886 34.468 32.600 -0.029 0.000 1.708 431 M HN 0.364 nan 8.290 nan 0.000 0.463 432 Y N 1.405 121.779 120.300 0.122 0.000 2.402 432 Y HA 0.412 4.985 4.550 0.038 0.000 0.333 432 Y C 0.975 176.888 175.900 0.022 0.000 1.076 432 Y CA 0.198 58.327 58.100 0.049 0.000 1.299 432 Y CB 0.413 38.875 38.460 0.002 0.000 1.197 432 Y HN 0.642 nan 8.280 nan 0.000 0.517 433 R N 3.527 124.121 120.500 0.155 0.000 2.590 433 R HA 0.107 4.469 4.340 0.037 0.000 0.274 433 R C -0.706 175.634 176.300 0.067 0.000 1.061 433 R CA -0.326 55.834 56.100 0.100 0.000 1.081 433 R CB 0.375 30.710 30.300 0.058 0.000 0.984 433 R HN 0.620 nan 8.270 nan 0.000 0.448 434 K N 2.235 122.672 120.400 0.061 0.000 2.248 434 K HA 0.176 4.518 4.320 0.037 0.000 0.281 434 K C -0.779 175.824 176.600 0.006 0.000 1.054 434 K CA -0.155 56.149 56.287 0.029 0.000 0.903 434 K CB 1.639 34.162 32.500 0.039 0.000 1.077 434 K HN 0.468 nan 8.250 nan 0.000 0.474 435 S N 1.330 117.017 115.700 -0.023 0.000 2.541 435 S HA 0.140 4.632 4.470 0.037 0.000 0.271 435 S C -0.475 174.099 174.600 -0.043 0.000 1.133 435 S CA -0.809 57.372 58.200 -0.032 0.000 0.876 435 S CB 1.060 64.231 63.200 -0.049 0.000 1.105 435 S HN 0.717 nan 8.310 nan 0.000 0.470 436 D N 1.933 122.313 120.400 -0.033 0.000 2.339 436 D HA 0.214 4.876 4.640 0.037 0.000 0.217 436 D C 0.064 176.341 176.300 -0.039 0.000 1.050 436 D CA 0.293 54.273 54.000 -0.033 0.000 0.856 436 D CB 0.200 40.988 40.800 -0.021 0.000 0.922 436 D HN 0.138 nan 8.370 nan 0.000 0.518 437 K N 0.730 121.101 120.400 -0.048 0.000 2.340 437 K HA 0.477 4.819 4.320 0.037 0.000 0.244 437 K C -2.751 173.787 176.600 -0.102 0.000 0.973 437 K CA -2.119 54.137 56.287 -0.052 0.000 0.828 437 K CB 1.471 33.954 32.500 -0.028 0.000 1.226 437 K HN -0.111 nan 8.250 nan 0.000 0.437 438 P HA 0.192 nan 4.420 nan 0.000 0.268 438 P C -0.685 176.375 177.300 -0.399 0.000 1.204 438 P CA 0.022 62.943 63.100 -0.297 0.000 0.768 438 P CB 0.417 31.980 31.700 -0.229 0.000 0.842 439 L N 3.633 124.517 121.223 -0.565 0.000 2.362 439 L HA 0.525 4.887 4.340 0.037 0.000 0.271 439 L C -0.579 175.889 176.870 -0.671 0.000 1.002 439 L CA -0.808 53.765 54.840 -0.445 0.000 0.818 439 L CB 1.253 43.161 42.059 -0.251 0.000 1.298 439 L HN 0.358 nan 8.230 nan 0.000 0.420 440 Y N 0.302 120.564 120.300 -0.063 0.000 2.570 440 Y HA 0.715 5.287 4.550 0.036 0.000 0.345 440 Y C 0.910 176.781 175.900 -0.049 0.000 1.014 440 Y CA -0.025 58.041 58.100 -0.055 0.000 1.063 440 Y CB 1.855 40.295 38.460 -0.033 0.000 1.272 440 Y HN 0.777 nan 8.280 nan 0.000 0.477 441 G N 1.635 110.520 108.800 0.142 0.000 2.596 441 G HA2 -0.398 3.584 3.960 0.037 0.000 0.295 441 G HA3 -0.398 3.584 3.960 0.037 0.000 0.295 441 G C 0.765 175.724 174.900 0.098 0.000 1.240 441 G CA 0.688 45.858 45.100 0.116 0.000 0.985 441 G HN 0.695 nan 8.290 nan 0.000 0.555 442 N N 1.465 120.244 118.700 0.132 0.000 2.364 442 N HA -0.028 4.734 4.740 0.037 0.000 0.183 442 N C 1.551 177.145 175.510 0.140 0.000 1.022 442 N CA 1.512 54.697 53.050 0.225 0.000 0.883 442 N CB -0.378 38.197 38.487 0.146 0.000 0.965 442 N HN 0.526 nan 8.380 nan 0.000 0.438 443 D N 0.664 121.086 120.400 0.036 0.000 2.309 443 D HA -0.078 4.584 4.640 0.037 0.000 0.212 443 D C 1.623 177.870 176.300 -0.089 0.000 0.968 443 D CA 0.478 54.478 54.000 -0.001 0.000 0.882 443 D CB -0.090 40.709 40.800 -0.001 0.000 0.918 443 D HN 0.332 nan 8.370 nan 0.000 0.503 444 R N -0.610 119.731 120.500 -0.265 0.000 2.237 444 R HA -0.003 4.359 4.340 0.037 0.000 0.219 444 R C 0.093 176.115 176.300 -0.464 0.000 1.080 444 R CA 0.478 56.299 56.100 -0.466 0.000 0.995 444 R CB 0.052 29.884 30.300 -0.780 0.000 0.875 444 R HN 0.108 nan 8.270 nan 0.000 0.462 445 F N 0.331 120.316 119.950 0.058 0.000 2.538 445 F HA 0.332 4.882 4.527 0.038 0.000 0.325 445 F C 0.185 175.982 175.800 -0.005 0.000 1.066 445 F CA -1.346 56.649 58.000 -0.009 0.000 0.946 445 F CB 1.535 40.502 39.000 -0.055 0.000 1.199 445 F HN -0.063 nan 8.300 nan 0.000 0.473 446 E N 0.332 120.619 120.200 0.145 0.000 2.449 446 E HA 0.843 5.215 4.350 0.037 0.000 0.278 446 E C -0.706 175.729 176.600 -0.275 0.000 0.992 446 E CA -1.321 55.099 56.400 0.034 0.000 0.807 446 E CB 2.487 32.288 29.700 0.167 0.000 1.350 446 E HN 0.960 nan 8.360 nan 0.000 0.462 447 G N -0.199 108.172 108.800 -0.715 0.000 2.361 447 G HA2 -0.141 3.841 3.960 0.037 0.000 0.331 447 G HA3 -0.141 3.841 3.960 0.037 0.000 0.331 447 G C -0.517 173.551 174.900 -1.387 0.000 1.324 447 G CA -0.320 43.833 45.100 -1.579 0.000 0.984 447 G HN 0.676 nan 8.290 nan 0.000 0.586 448 Y N -0.176 119.180 120.300 -1.574 0.000 2.114 448 Y HA -0.192 4.377 4.550 0.032 0.000 0.282 448 Y C 3.008 178.732 175.900 -0.293 0.000 1.165 448 Y CA 3.216 60.890 58.100 -0.710 0.000 1.148 448 Y CB -0.291 38.006 38.460 -0.272 0.000 0.972 448 Y HN 0.554 nan 8.280 nan 0.000 0.504 449 C N -0.202 119.091 119.300 -0.012 0.000 2.446 449 C HA -0.097 4.385 4.460 0.037 0.000 0.279 449 C C 2.623 177.502 174.990 -0.186 0.000 1.366 449 C CA 0.346 59.324 59.018 -0.066 0.000 1.763 449 C CB -1.280 26.454 27.740 -0.010 0.000 1.929 449 C HN 0.582 nan 8.230 nan 0.000 0.509 450 L N 0.815 121.929 121.223 -0.182 0.000 2.072 450 L HA -0.075 4.287 4.340 0.037 0.000 0.205 450 L C 2.162 178.989 176.870 -0.072 0.000 1.079 450 L CA 1.970 56.752 54.840 -0.095 0.000 0.752 450 L CB -1.530 40.517 42.059 -0.021 0.000 0.906 450 L HN 0.315 nan 8.230 nan 0.000 0.436 451 D N -0.113 120.236 120.400 -0.085 0.000 2.117 451 D HA -0.189 4.473 4.640 0.037 0.000 0.197 451 D C 2.183 178.390 176.300 -0.155 0.000 0.987 451 D CA 0.799 54.775 54.000 -0.041 0.000 0.829 451 D CB -0.152 40.695 40.800 0.079 0.000 0.961 451 D HN 0.099 nan 8.370 nan 0.000 0.460 452 L N 0.546 121.591 121.223 -0.297 0.000 2.012 452 L HA -0.139 4.223 4.340 0.037 0.000 0.210 452 L C 2.151 178.877 176.870 -0.240 0.000 1.073 452 L CA 1.453 56.097 54.840 -0.326 0.000 0.748 452 L CB -0.621 41.162 42.059 -0.459 0.000 0.891 452 L HN 0.046 nan 8.230 nan 0.000 0.431 453 L N -0.837 120.233 121.223 -0.254 0.000 2.083 453 L HA -0.252 4.110 4.340 0.037 0.000 0.209 453 L C 2.595 179.316 176.870 -0.249 0.000 1.083 453 L CA 1.504 56.137 54.840 -0.345 0.000 0.752 453 L CB -0.424 41.301 42.059 -0.556 0.000 0.899 453 L HN 0.276 nan 8.230 nan 0.000 0.433 454 K N -0.592 119.760 120.400 -0.080 0.000 2.057 454 K HA -0.174 4.168 4.320 0.037 0.000 0.207 454 K C 2.043 178.605 176.600 -0.064 0.000 1.049 454 K CA 1.175 57.467 56.287 0.008 0.000 0.931 454 K CB -0.064 32.461 32.500 0.041 0.000 0.714 454 K HN 0.272 nan 8.250 nan 0.000 0.440 455 E N 1.016 121.163 120.200 -0.088 0.000 2.028 455 E HA -0.129 4.243 4.350 0.037 0.000 0.191 455 E C 2.218 178.756 176.600 -0.103 0.000 0.988 455 E CA 0.934 57.285 56.400 -0.082 0.000 0.799 455 E CB -0.237 29.418 29.700 -0.076 0.000 0.755 455 E HN 0.276 nan 8.360 nan 0.000 0.447 456 L N 1.549 122.697 121.223 -0.124 0.000 2.042 456 L HA -0.203 4.159 4.340 0.037 0.000 0.210 456 L C 2.743 179.475 176.870 -0.230 0.000 1.076 456 L CA 1.650 56.435 54.840 -0.092 0.000 0.749 456 L CB -0.678 41.366 42.059 -0.025 0.000 0.893 456 L HN 0.149 nan 8.230 nan 0.000 0.432 457 S N -0.613 114.785 115.700 -0.502 0.000 2.383 457 S HA -0.169 4.323 4.470 0.037 0.000 0.227 457 S C 1.741 176.046 174.600 -0.492 0.000 1.026 457 S CA 1.377 58.953 58.200 -1.040 0.000 0.981 457 S CB -0.544 62.159 63.200 -0.828 0.000 0.818 457 S HN 0.356 nan 8.310 nan 0.000 0.472 458 N N 1.866 120.422 118.700 -0.239 0.000 2.120 458 N HA 0.097 4.859 4.740 0.037 0.000 0.188 458 N C 1.589 177.050 175.510 -0.082 0.000 1.024 458 N CA 1.614 54.590 53.050 -0.123 0.000 0.852 458 N CB -0.519 37.926 38.487 -0.071 0.000 1.003 458 N HN 0.508 nan 8.380 nan 0.000 0.424 459 I N -0.475 120.054 120.570 -0.069 0.000 2.353 459 I HA -0.167 4.025 4.170 0.037 0.000 0.248 459 I C 1.075 177.211 176.117 0.032 0.000 1.119 459 I CA 0.658 61.953 61.300 -0.008 0.000 1.417 459 I CB 0.043 38.049 38.000 0.010 0.000 1.078 459 I HN 0.110 nan 8.210 nan 0.000 0.421 460 L N -0.080 121.172 121.223 0.047 0.000 2.477 460 L HA 0.271 4.633 4.340 0.037 0.000 0.220 460 L C 1.398 178.397 176.870 0.214 0.000 1.106 460 L CA 0.816 55.774 54.840 0.197 0.000 0.851 460 L CB -1.152 41.172 42.059 0.442 0.000 0.994 460 L HN 0.411 nan 8.230 nan 0.000 0.462 461 G N 0.656 109.493 108.800 0.062 0.000 2.255 461 G HA2 -0.256 3.726 3.960 0.037 0.000 0.239 461 G HA3 -0.256 3.726 3.960 0.037 0.000 0.239 461 G C -0.058 174.952 174.900 0.182 0.000 1.083 461 G CA 0.311 45.461 45.100 0.083 0.000 0.826 461 G HN 0.325 nan 8.290 nan 0.000 0.493 462 F N -1.238 118.761 119.950 0.082 0.000 2.613 462 F HA 0.865 5.410 4.527 0.030 0.000 0.314 462 F C 0.019 175.881 175.800 0.104 0.000 1.075 462 F CA -2.031 56.016 58.000 0.080 0.000 0.945 462 F CB 1.127 40.160 39.000 0.055 0.000 1.310 462 F HN 0.298 nan 8.300 nan 0.000 0.467 463 I N 0.590 121.332 120.570 0.286 0.000 2.947 463 I HA 0.833 5.025 4.170 0.037 0.000 0.314 463 I C -1.492 174.838 176.117 0.355 0.000 1.028 463 I CA -1.292 60.097 61.300 0.149 0.000 1.077 463 I CB 2.078 40.054 38.000 -0.040 0.000 1.274 463 I HN 0.863 nan 8.210 nan 0.000 0.485 464 Y N -0.576 119.829 120.300 0.174 0.000 2.625 464 Y HA 0.703 5.277 4.550 0.040 0.000 0.338 464 Y C -1.844 174.101 175.900 0.076 0.000 1.123 464 Y CA -1.420 56.765 58.100 0.142 0.000 1.046 464 Y CB 1.013 39.601 38.460 0.213 0.000 1.299 464 Y HN 0.380 nan 8.280 nan 0.000 0.464 465 D N 1.404 121.928 120.400 0.206 0.000 2.471 465 D HA 0.419 5.081 4.640 0.037 0.000 0.245 465 D C -1.087 175.312 176.300 0.164 0.000 1.116 465 D CA -0.358 53.720 54.000 0.131 0.000 0.853 465 D CB 2.445 43.289 40.800 0.073 0.000 1.123 465 D HN 0.497 nan 8.370 nan 0.000 0.540 466 V N 3.508 123.541 119.914 0.198 0.000 2.455 466 V HA 0.243 4.385 4.120 0.037 0.000 0.273 466 V C 0.359 176.486 176.094 0.054 0.000 1.045 466 V CA -0.153 62.206 62.300 0.097 0.000 0.976 466 V CB 0.661 32.531 31.823 0.078 0.000 0.993 466 V HN 0.265 nan 8.190 nan 0.000 0.475 467 K N 5.649 126.026 120.400 -0.039 0.000 2.502 467 K HA 0.531 4.874 4.320 0.037 0.000 0.254 467 K C -1.012 175.526 176.600 -0.103 0.000 0.947 467 K CA -0.681 55.595 56.287 -0.019 0.000 0.834 467 K CB 2.185 34.686 32.500 0.001 0.000 1.112 467 K HN 0.500 nan 8.250 nan 0.000 0.427 468 L N 2.634 123.802 121.223 -0.092 0.000 2.453 468 L HA 0.079 4.441 4.340 0.037 0.000 0.272 468 L C 0.669 177.488 176.870 -0.085 0.000 1.182 468 L CA -0.393 54.367 54.840 -0.133 0.000 0.858 468 L CB 0.692 42.710 42.059 -0.068 0.000 1.120 468 L HN 0.379 nan 8.230 nan 0.000 0.474 469 V N 7.077 126.917 119.914 -0.123 0.000 2.557 469 V HA -0.007 4.135 4.120 0.037 0.000 0.301 469 V C -1.149 174.916 176.094 -0.049 0.000 1.026 469 V CA -0.794 61.451 62.300 -0.093 0.000 1.137 469 V CB 1.113 32.859 31.823 -0.128 0.000 0.917 469 V HN 0.673 nan 8.190 nan 0.000 0.484 470 P HA -0.138 nan 4.420 nan 0.000 0.215 470 P C 0.969 178.272 177.300 0.004 0.000 1.153 470 P CA 1.606 64.706 63.100 -0.000 0.000 0.853 470 P CB 0.046 31.751 31.700 0.007 0.000 0.788 471 D N -1.717 118.684 120.400 0.002 0.000 2.349 471 D HA 0.060 4.722 4.640 0.037 0.000 0.224 471 D C 1.320 177.626 176.300 0.010 0.000 1.029 471 D CA 0.679 54.687 54.000 0.014 0.000 0.879 471 D CB -1.127 39.688 40.800 0.026 0.000 0.906 471 D HN 0.207 nan 8.370 nan 0.000 0.528 472 G N 0.168 108.958 108.800 -0.016 0.000 2.179 472 G HA2 -0.325 3.657 3.960 0.037 0.000 0.257 472 G HA3 -0.325 3.657 3.960 0.037 0.000 0.257 472 G C -0.000 174.883 174.900 -0.029 0.000 1.010 472 G CA 0.507 45.589 45.100 -0.030 0.000 0.736 472 G HN 0.519 nan 8.290 nan 0.000 0.513 473 K N -1.692 118.691 120.400 -0.028 0.000 2.267 473 K HA 0.623 4.965 4.320 0.037 0.000 0.246 473 K C 0.607 177.194 176.600 -0.021 0.000 0.954 473 K CA -1.096 55.216 56.287 0.041 0.000 0.824 473 K CB 1.279 33.838 32.500 0.099 0.000 1.167 473 K HN 0.013 nan 8.250 nan 0.000 0.431 474 Y N 0.606 120.936 120.300 0.051 0.000 2.176 474 Y HA 0.080 4.651 4.550 0.035 0.000 0.291 474 Y C 1.119 177.078 175.900 0.099 0.000 1.122 474 Y CA 1.134 59.264 58.100 0.051 0.000 1.128 474 Y CB 0.530 39.023 38.460 0.054 0.000 1.005 474 Y HN 0.776 nan 8.280 nan 0.000 0.509 475 G N -0.703 108.293 108.800 0.327 0.000 2.380 475 G HA2 0.467 4.449 3.960 0.037 0.000 0.250 475 G HA3 0.467 4.449 3.960 0.037 0.000 0.250 475 G C -1.731 173.434 174.900 0.441 0.000 1.578 475 G CA -0.512 44.805 45.100 0.361 0.000 0.974 475 G HN 0.451 nan 8.290 nan 0.000 0.680 476 A N 2.038 125.039 122.820 0.301 0.000 2.594 476 A HA 0.975 5.317 4.320 0.037 0.000 0.291 476 A C -0.321 177.001 177.584 -0.435 0.000 1.105 476 A CA -0.282 51.738 52.037 -0.028 0.000 0.694 476 A CB 1.723 20.718 19.000 -0.010 0.000 1.291 476 A HN 1.655 nan 8.150 nan 0.000 0.410 477 Q N 0.766 120.019 119.800 -0.913 0.000 2.274 477 Q HA 0.562 4.924 4.340 0.037 0.000 0.260 477 Q C -0.414 175.330 176.000 -0.427 0.000 0.974 477 Q CA -0.905 54.332 55.803 -0.943 0.000 0.876 477 Q CB 1.374 29.193 28.738 -1.531 0.000 1.297 477 Q HN 0.789 nan 8.270 nan 0.000 0.446 478 N N 0.764 119.298 118.700 -0.278 0.000 2.418 478 N HA 0.121 4.883 4.740 0.037 0.000 0.283 478 N C 0.463 175.901 175.510 -0.120 0.000 1.267 478 N CA 0.322 53.289 53.050 -0.139 0.000 0.975 478 N CB -0.448 37.995 38.487 -0.074 0.000 1.167 478 N HN 0.759 nan 8.380 nan 0.000 0.581 479 D N -1.470 118.895 120.400 -0.059 0.000 2.384 479 D HA -0.075 4.587 4.640 0.037 0.000 0.222 479 D C 1.046 177.324 176.300 -0.037 0.000 0.976 479 D CA 0.981 54.958 54.000 -0.038 0.000 0.915 479 D CB -0.516 40.279 40.800 -0.009 0.000 0.896 479 D HN 0.600 nan 8.370 nan 0.000 0.523 480 K N -1.659 118.714 120.400 -0.045 0.000 2.358 480 K HA 0.387 4.729 4.320 0.037 0.000 0.197 480 K C 1.492 178.070 176.600 -0.036 0.000 1.025 480 K CA 0.455 56.724 56.287 -0.029 0.000 1.104 480 K CB 0.962 33.453 32.500 -0.015 0.000 0.855 480 K HN 0.324 nan 8.250 nan 0.000 0.531 481 G N 2.194 110.942 108.800 -0.086 0.000 2.143 481 G HA2 -0.272 3.710 3.960 0.037 0.000 0.248 481 G HA3 -0.272 3.710 3.960 0.037 0.000 0.248 481 G C -0.528 174.314 174.900 -0.097 0.000 0.991 481 G CA -0.027 45.009 45.100 -0.106 0.000 0.689 481 G HN 0.373 nan 8.290 nan 0.000 0.522 482 E N -0.706 119.431 120.200 -0.105 0.000 2.200 482 E HA 0.467 4.839 4.350 0.037 0.000 0.283 482 E C -0.033 176.516 176.600 -0.085 0.000 1.015 482 E CA -0.778 55.613 56.400 -0.015 0.000 0.819 482 E CB 0.785 30.491 29.700 0.010 0.000 1.081 482 E HN 0.385 nan 8.360 nan 0.000 0.397 483 W N 2.529 123.838 121.300 0.014 0.000 2.332 483 W HA 0.204 4.888 4.660 0.040 0.000 0.351 483 W C 0.595 177.124 176.519 0.016 0.000 1.195 483 W CA -0.180 57.174 57.345 0.016 0.000 1.334 483 W CB 0.674 30.137 29.460 0.006 0.000 1.206 483 W HN 0.558 nan 8.180 nan 0.000 0.637 484 N N -0.104 118.778 118.700 0.302 0.000 3.167 484 N HA 0.765 5.527 4.740 0.037 0.000 0.323 484 N C 0.322 175.941 175.510 0.181 0.000 1.478 484 N CA -0.120 53.040 53.050 0.183 0.000 0.753 484 N CB 0.155 38.711 38.487 0.116 0.000 1.721 484 N HN 0.748 nan 8.380 nan 0.000 0.618 485 G N -0.365 108.497 108.800 0.104 0.000 2.575 485 G HA2 -0.321 3.661 3.960 0.037 0.000 0.267 485 G HA3 -0.321 3.661 3.960 0.037 0.000 0.267 485 G C 0.656 175.564 174.900 0.013 0.000 1.264 485 G CA 0.590 45.725 45.100 0.058 0.000 0.935 485 G HN 0.681 nan 8.290 nan 0.000 0.568 486 M N -0.440 119.141 119.600 -0.032 0.000 2.213 486 M HA -0.089 4.413 4.480 0.037 0.000 0.263 486 M C 2.754 179.001 176.300 -0.089 0.000 1.062 486 M CA 1.868 57.119 55.300 -0.081 0.000 1.105 486 M CB -0.470 32.058 32.600 -0.120 0.000 1.385 486 M HN 0.369 nan 8.290 nan 0.000 0.417 487 V N 0.624 120.506 119.914 -0.053 0.000 2.343 487 V HA -0.293 3.849 4.120 0.037 0.000 0.247 487 V C 2.339 178.327 176.094 -0.176 0.000 1.051 487 V CA 1.940 64.131 62.300 -0.181 0.000 1.036 487 V CB -0.794 30.889 31.823 -0.233 0.000 0.654 487 V HN 0.490 nan 8.190 nan 0.000 0.451 488 K N -0.163 120.228 120.400 -0.016 0.000 2.097 488 K HA -0.213 4.129 4.320 0.037 0.000 0.206 488 K C 2.138 178.716 176.600 -0.037 0.000 1.049 488 K CA 1.458 57.755 56.287 0.017 0.000 0.933 488 K CB -0.079 32.484 32.500 0.105 0.000 0.717 488 K HN 0.398 nan 8.250 nan 0.000 0.442 489 E N 0.960 121.128 120.200 -0.054 0.000 2.118 489 E HA -0.187 4.185 4.350 0.037 0.000 0.195 489 E C 2.103 178.635 176.600 -0.113 0.000 0.992 489 E CA 1.009 57.368 56.400 -0.068 0.000 0.804 489 E CB -0.167 29.486 29.700 -0.077 0.000 0.741 489 E HN 0.400 nan 8.360 nan 0.000 0.458 490 L N 0.222 121.340 121.223 -0.174 0.000 2.044 490 L HA -0.101 4.261 4.340 0.037 0.000 0.205 490 L C 2.595 179.302 176.870 -0.272 0.000 1.075 490 L CA 0.756 55.441 54.840 -0.258 0.000 0.747 490 L CB -0.422 41.452 42.059 -0.308 0.000 0.903 490 L HN 0.060 nan 8.230 nan 0.000 0.435 491 I N 0.204 120.647 120.570 -0.211 0.000 2.208 491 I HA -0.308 3.884 4.170 0.037 0.000 0.245 491 I C 1.353 177.483 176.117 0.021 0.000 1.097 491 I CA 1.326 62.546 61.300 -0.133 0.000 1.363 491 I CB -0.311 37.605 38.000 -0.140 0.000 1.051 491 I HN 0.271 nan 8.210 nan 0.000 0.413 492 D N -0.557 119.854 120.400 0.019 0.000 2.328 492 D HA -0.003 4.659 4.640 0.037 0.000 0.226 492 D C 0.264 176.657 176.300 0.155 0.000 1.066 492 D CA 0.276 54.327 54.000 0.084 0.000 0.861 492 D CB -0.296 40.530 40.800 0.043 0.000 0.912 492 D HN 0.323 nan 8.370 nan 0.000 0.521 493 H N -0.056 118.981 119.070 -0.055 0.000 2.713 493 H HA -0.165 4.414 4.556 0.038 0.000 0.311 493 H C 0.916 176.219 175.328 -0.043 0.000 1.175 493 H CA 0.221 56.239 56.048 -0.051 0.000 1.143 493 H CB -0.396 29.343 29.762 -0.039 0.000 1.434 493 H HN 0.191 nan 8.280 nan 0.000 0.418 494 R N -0.390 120.121 120.500 0.017 0.000 2.210 494 R HA 0.346 4.708 4.340 0.037 0.000 0.203 494 R C 1.098 177.379 176.300 -0.033 0.000 1.010 494 R CA 0.931 57.030 56.100 -0.001 0.000 1.008 494 R CB 0.750 31.044 30.300 -0.010 0.000 0.923 494 R HN 0.329 nan 8.270 nan 0.000 0.469 495 A N 0.293 123.068 122.820 -0.074 0.000 2.454 495 A HA 0.429 4.771 4.320 0.037 0.000 0.302 495 A C -0.190 177.308 177.584 -0.143 0.000 1.079 495 A CA -0.723 51.253 52.037 -0.102 0.000 0.731 495 A CB 1.614 20.544 19.000 -0.117 0.000 1.299 495 A HN -0.077 nan 8.150 nan 0.000 0.413 496 D N -0.017 120.286 120.400 -0.161 0.000 2.183 496 D HA 0.142 4.804 4.640 0.037 0.000 0.205 496 D C 0.047 176.204 176.300 -0.238 0.000 0.962 496 D CA 1.409 55.284 54.000 -0.208 0.000 0.849 496 D CB 0.227 40.844 40.800 -0.306 0.000 0.978 496 D HN 0.440 nan 8.370 nan 0.000 0.488 497 L N -0.257 120.827 121.223 -0.232 0.000 2.434 497 L HA 0.567 4.929 4.340 0.037 0.000 0.260 497 L C -0.994 175.772 176.870 -0.174 0.000 0.983 497 L CA -1.071 53.643 54.840 -0.208 0.000 0.820 497 L CB 2.488 44.408 42.059 -0.233 0.000 1.361 497 L HN -0.271 nan 8.230 nan 0.000 0.410 498 A N 2.105 124.835 122.820 -0.150 0.000 2.273 498 A HA 0.756 5.098 4.320 0.037 0.000 0.315 498 A C -0.784 176.755 177.584 -0.075 0.000 1.256 498 A CA -0.465 51.496 52.037 -0.127 0.000 0.851 498 A CB 1.002 19.924 19.000 -0.129 0.000 1.172 498 A HN 0.377 nan 8.150 nan 0.000 0.508 499 V N 2.249 122.102 119.914 -0.102 0.000 2.304 499 V HA 0.757 4.899 4.120 0.037 0.000 0.278 499 V C 0.295 176.334 176.094 -0.091 0.000 1.018 499 V CA 0.439 62.689 62.300 -0.082 0.000 0.814 499 V CB 0.306 32.036 31.823 -0.156 0.000 1.021 499 V HN 1.400 nan 8.190 nan 0.000 0.440 500 A N 6.413 129.224 122.820 -0.014 0.000 2.540 500 A HA 0.856 5.198 4.320 0.037 0.000 0.291 500 A C -3.082 174.430 177.584 -0.120 0.000 1.083 500 A CA -1.075 50.910 52.037 -0.087 0.000 0.650 500 A CB 1.648 20.565 19.000 -0.139 0.000 1.292 500 A HN 0.421 nan 8.150 nan 0.000 0.435 501 P HA 0.302 nan 4.420 nan 0.000 0.241 501 P C -0.891 175.909 177.300 -0.833 0.000 1.760 501 P CA 0.253 62.571 63.100 -1.303 0.000 1.081 501 P CB -0.328 30.274 31.700 -1.829 0.000 1.975 502 L N 2.780 123.808 121.223 -0.326 0.000 2.262 502 L HA 0.360 4.722 4.340 0.037 0.000 0.288 502 L C 0.016 176.982 176.870 0.161 0.000 1.035 502 L CA 0.005 54.895 54.840 0.082 0.000 0.820 502 L CB 1.042 43.237 42.059 0.226 0.000 1.204 502 L HN -0.018 nan 8.230 nan 0.000 0.424 503 T N 6.340 120.991 114.554 0.161 0.000 2.851 503 T HA 0.361 4.733 4.350 0.037 0.000 0.298 503 T C 0.467 175.045 174.700 -0.204 0.000 0.977 503 T CA 0.067 62.211 62.100 0.072 0.000 1.126 503 T CB 0.091 68.990 68.868 0.051 0.000 0.916 503 T HN 0.399 nan 8.240 nan 0.000 0.529 504 I N 4.588 124.837 120.570 -0.535 0.000 2.421 504 I HA 0.222 4.414 4.170 0.037 0.000 0.291 504 I C 1.076 176.931 176.117 -0.436 0.000 1.089 504 I CA -0.133 60.546 61.300 -1.035 0.000 1.354 504 I CB 0.113 37.581 38.000 -0.886 0.000 1.413 504 I HN 0.690 nan 8.210 nan 0.000 0.513 505 T N 1.828 116.235 114.554 -0.245 0.000 2.906 505 T HA 0.253 4.625 4.350 0.037 0.000 0.295 505 T C 0.630 175.397 174.700 0.111 0.000 1.075 505 T CA -0.686 61.417 62.100 0.004 0.000 1.005 505 T CB 1.416 70.344 68.868 0.101 0.000 1.136 505 T HN 0.504 nan 8.240 nan 0.000 0.498 506 Y N 2.412 122.727 120.300 0.026 0.000 2.128 506 Y HA -0.113 4.458 4.550 0.035 0.000 0.284 506 Y C 2.347 178.309 175.900 0.104 0.000 1.154 506 Y CA 2.243 60.372 58.100 0.050 0.000 1.149 506 Y CB -0.642 37.833 38.460 0.025 0.000 0.976 506 Y HN 0.479 nan 8.280 nan 0.000 0.505 507 V N 1.041 121.039 119.914 0.140 0.000 2.407 507 V HA -0.274 3.868 4.120 0.037 0.000 0.248 507 V C 2.314 178.508 176.094 0.167 0.000 1.055 507 V CA 2.393 64.766 62.300 0.121 0.000 1.049 507 V CB -0.419 31.586 31.823 0.302 0.000 0.662 507 V HN 0.506 nan 8.190 nan 0.000 0.455 508 R N -0.403 120.208 120.500 0.185 0.000 2.090 508 R HA -0.110 4.252 4.340 0.037 0.000 0.228 508 R C 2.265 178.574 176.300 0.015 0.000 1.110 508 R CA 1.393 57.511 56.100 0.031 0.000 0.973 508 R CB -0.312 30.133 30.300 0.242 0.000 0.869 508 R HN 0.499 nan 8.270 nan 0.000 0.440 509 E N 1.389 121.681 120.200 0.152 0.000 2.265 509 E HA -0.155 4.217 4.350 0.037 0.000 0.196 509 E C 1.211 177.781 176.600 -0.050 0.000 0.996 509 E CA 1.353 57.826 56.400 0.122 0.000 0.832 509 E CB 0.112 29.894 29.700 0.137 0.000 0.756 509 E HN 0.148 nan 8.360 nan 0.000 0.491 510 K N -0.593 119.727 120.400 -0.133 0.000 2.365 510 K HA -0.038 4.304 4.320 0.037 0.000 0.199 510 K C 1.696 178.223 176.600 -0.122 0.000 1.045 510 K CA 1.232 57.432 56.287 -0.144 0.000 0.962 510 K CB 0.364 32.747 32.500 -0.195 0.000 0.759 510 K HN 0.240 nan 8.250 nan 0.000 0.469 511 V N -1.875 117.927 119.914 -0.187 0.000 3.612 511 V HA 0.270 4.412 4.120 0.037 0.000 0.268 511 V C 0.617 176.525 176.094 -0.310 0.000 1.365 511 V CA -0.394 61.752 62.300 -0.256 0.000 1.044 511 V CB -0.329 31.256 31.823 -0.398 0.000 0.820 511 V HN 0.149 nan 8.190 nan 0.000 0.444 512 I N -2.854 117.515 120.570 -0.336 0.000 3.145 512 I HA 0.761 4.953 4.170 0.037 0.000 0.313 512 I C -1.612 174.322 176.117 -0.304 0.000 1.122 512 I CA -0.814 60.260 61.300 -0.377 0.000 0.987 512 I CB 2.220 39.886 38.000 -0.557 0.000 1.236 512 I HN -0.228 nan 8.210 nan 0.000 0.453 513 D N 2.397 122.622 120.400 -0.291 0.000 2.303 513 D HA 0.472 5.134 4.640 0.037 0.000 0.236 513 D C -1.139 175.036 176.300 -0.208 0.000 1.068 513 D CA 0.194 54.096 54.000 -0.163 0.000 0.830 513 D CB 1.417 42.161 40.800 -0.092 0.000 1.109 513 D HN 0.270 nan 8.370 nan 0.000 0.496 514 F N 0.951 120.878 119.950 -0.039 0.000 2.397 514 F HA 0.210 4.756 4.527 0.031 0.000 0.331 514 F C 1.539 177.347 175.800 0.013 0.000 1.090 514 F CA -0.711 57.281 58.000 -0.013 0.000 1.065 514 F CB 1.081 40.073 39.000 -0.013 0.000 1.184 514 F HN 0.134 nan 8.300 nan 0.000 0.499 515 S N 2.672 118.530 115.700 0.264 0.000 2.596 515 S HA 0.225 4.717 4.470 0.037 0.000 0.260 515 S C 0.037 174.743 174.600 0.177 0.000 1.336 515 S CA -1.042 57.276 58.200 0.196 0.000 0.993 515 S CB 0.444 63.768 63.200 0.206 0.000 0.923 515 S HN 0.455 nan 8.310 nan 0.000 0.567 516 K N 1.716 122.193 120.400 0.128 0.000 2.440 516 K HA 0.174 4.516 4.320 0.037 0.000 0.270 516 K C -2.269 174.387 176.600 0.094 0.000 0.980 516 K CA -1.173 55.166 56.287 0.087 0.000 0.953 516 K CB -0.400 32.146 32.500 0.077 0.000 0.925 516 K HN 0.558 nan 8.250 nan 0.000 0.497 517 P HA 0.015 nan 4.420 nan 0.000 0.271 517 P C -0.034 177.300 177.300 0.057 0.000 1.218 517 P CA 0.048 63.109 63.100 -0.065 0.000 0.780 517 P CB 0.159 31.773 31.700 -0.142 0.000 0.901 518 F N 0.013 120.036 119.950 0.121 0.000 2.704 518 F HA 0.550 5.091 4.527 0.023 0.000 0.304 518 F C 0.538 176.433 175.800 0.159 0.000 1.094 518 F CA -0.418 57.680 58.000 0.164 0.000 1.275 518 F CB 0.376 39.519 39.000 0.238 0.000 1.073 518 F HN 0.099 nan 8.300 nan 0.000 0.586 519 M N 1.271 120.804 119.600 -0.112 0.000 2.562 519 M HA 0.397 4.899 4.480 0.037 0.000 0.281 519 M C -1.455 174.658 176.300 -0.312 0.000 1.195 519 M CA -0.417 54.818 55.300 -0.110 0.000 0.888 519 M CB 2.318 34.914 32.600 -0.007 0.000 1.731 519 M HN 0.146 nan 8.290 nan 0.000 0.493 520 T N 2.347 116.736 114.554 -0.274 0.000 2.932 520 T HA 0.929 5.301 4.350 0.037 0.000 0.289 520 T C -0.862 173.629 174.700 -0.349 0.000 1.039 520 T CA -0.736 61.170 62.100 -0.324 0.000 1.024 520 T CB 1.712 70.455 68.868 -0.208 0.000 1.090 520 T HN 0.812 nan 8.240 nan 0.000 0.496 521 L N -2.010 118.995 121.223 -0.364 0.000 3.041 521 L HA 0.973 5.335 4.340 0.037 0.000 0.278 521 L C -0.582 176.128 176.870 -0.266 0.000 1.051 521 L CA -0.902 53.750 54.840 -0.313 0.000 0.957 521 L CB 0.965 42.780 42.059 -0.406 0.000 1.538 521 L HN 1.191 nan 8.230 nan 0.000 0.393 522 G N -0.177 108.495 108.800 -0.213 0.000 2.690 522 G HA2 0.659 4.641 3.960 0.037 0.000 0.291 522 G HA3 0.659 4.641 3.960 0.037 0.000 0.291 522 G C -1.243 173.532 174.900 -0.209 0.000 1.403 522 G CA -0.825 44.142 45.100 -0.222 0.000 0.864 522 G HN 0.606 nan 8.290 nan 0.000 0.480 523 I N 1.223 121.617 120.570 -0.294 0.000 2.588 523 I HA 0.373 4.565 4.170 0.037 0.000 0.283 523 I C 0.850 176.854 176.117 -0.189 0.000 1.119 523 I CA 0.516 61.656 61.300 -0.267 0.000 1.419 523 I CB 1.384 39.101 38.000 -0.470 0.000 1.394 523 I HN 0.443 nan 8.210 nan 0.000 0.562 524 S N 5.748 121.392 115.700 -0.094 0.000 2.903 524 S HA 0.698 5.190 4.470 0.037 0.000 0.314 524 S C -0.917 173.676 174.600 -0.013 0.000 1.177 524 S CA -0.670 57.499 58.200 -0.052 0.000 0.859 524 S CB 1.144 64.326 63.200 -0.030 0.000 1.265 524 S HN 0.384 nan 8.310 nan 0.000 0.584 525 I N 2.135 122.706 120.570 0.001 0.000 2.433 525 I HA 0.497 4.689 4.170 0.037 0.000 0.292 525 I C -1.111 175.037 176.117 0.052 0.000 1.001 525 I CA -0.684 60.621 61.300 0.009 0.000 1.119 525 I CB 1.804 39.789 38.000 -0.025 0.000 1.289 525 I HN 0.415 nan 8.210 nan 0.000 0.438 526 L N 7.705 128.976 121.223 0.080 0.000 2.282 526 L HA 0.569 4.931 4.340 0.037 0.000 0.288 526 L C -1.328 175.667 176.870 0.209 0.000 1.033 526 L CA 0.035 54.949 54.840 0.123 0.000 0.807 526 L CB 0.914 43.048 42.059 0.125 0.000 1.209 526 L HN 0.499 nan 8.230 nan 0.000 0.423 527 Y N 3.738 124.055 120.300 0.028 0.000 2.728 527 Y HA 0.579 5.151 4.550 0.036 0.000 0.330 527 Y C -0.369 175.555 175.900 0.040 0.000 1.234 527 Y CA -1.292 56.827 58.100 0.032 0.000 1.070 527 Y CB 1.399 39.865 38.460 0.010 0.000 1.300 527 Y HN 0.589 nan 8.280 nan 0.000 0.467 528 R N 1.661 121.624 120.500 -0.895 0.000 2.652 528 R HA 0.359 4.721 4.340 0.037 0.000 0.271 528 R C -0.519 175.602 176.300 -0.298 0.000 1.129 528 R CA -0.728 55.038 56.100 -0.557 0.000 1.200 528 R CB 0.596 30.514 30.300 -0.637 0.000 1.146 528 R HN 0.561 nan 8.270 nan 0.000 0.581 653 I N 1.989 122.566 120.570 0.012 0.000 2.587 653 I HA 0.062 4.254 4.170 0.037 0.000 0.284 653 I C 0.586 176.702 176.117 -0.001 0.000 1.134 653 I CA 0.558 61.849 61.300 -0.015 0.000 1.410 653 I CB 0.570 38.536 38.000 -0.057 0.000 1.392 653 I HN -0.067 nan 8.210 nan 0.000 0.545 654 D N 3.551 123.945 120.400 -0.010 0.000 2.500 654 D HA 0.118 4.780 4.640 0.037 0.000 0.217 654 D C 0.123 176.420 176.300 -0.005 0.000 1.159 654 D CA 0.355 54.355 54.000 -0.000 0.000 0.828 654 D CB 0.764 41.566 40.800 0.002 0.000 1.039 654 D HN 0.629 nan 8.370 nan 0.000 0.512 655 S N -1.376 114.314 115.700 -0.017 0.000 2.615 655 S HA 0.580 5.072 4.470 0.037 0.000 0.268 655 S C 0.784 175.367 174.600 -0.027 0.000 1.146 655 S CA -0.230 57.964 58.200 -0.009 0.000 0.818 655 S CB 1.475 64.676 63.200 0.001 0.000 1.111 655 S HN -0.121 nan 8.310 nan 0.000 0.465 656 A N 0.888 123.716 122.820 0.015 0.000 1.902 656 A HA -0.036 4.306 4.320 0.037 0.000 0.217 656 A C 1.604 179.179 177.584 -0.014 0.000 1.181 656 A CA 2.172 54.221 52.037 0.019 0.000 0.623 656 A CB -1.349 17.789 19.000 0.229 0.000 0.818 656 A HN 0.833 nan 8.150 nan 0.000 0.443 657 D N 0.425 120.828 120.400 0.005 0.000 2.116 657 D HA -0.151 4.511 4.640 0.037 0.000 0.193 657 D C 1.430 177.698 176.300 -0.053 0.000 0.998 657 D CA 1.617 55.599 54.000 -0.030 0.000 0.836 657 D CB -0.409 40.374 40.800 -0.029 0.000 0.951 657 D HN 0.401 nan 8.370 nan 0.000 0.449 658 D N -0.174 120.194 120.400 -0.053 0.000 2.104 658 D HA -0.126 4.536 4.640 0.037 0.000 0.194 658 D C 2.136 178.375 176.300 -0.101 0.000 0.994 658 D CA 0.362 54.324 54.000 -0.063 0.000 0.830 658 D CB -0.428 40.342 40.800 -0.051 0.000 0.959 658 D HN 0.133 nan 8.370 nan 0.000 0.452 659 L N 0.755 121.888 121.223 -0.149 0.000 2.046 659 L HA -0.059 4.303 4.340 0.037 0.000 0.208 659 L C 2.071 178.781 176.870 -0.266 0.000 1.077 659 L CA 1.779 56.473 54.840 -0.243 0.000 0.747 659 L CB -0.671 41.172 42.059 -0.361 0.000 0.896 659 L HN -0.017 nan 8.230 nan 0.000 0.432 660 A N -0.965 121.707 122.820 -0.247 0.000 1.969 660 A HA -0.203 4.139 4.320 0.037 0.000 0.218 660 A C 2.446 179.983 177.584 -0.078 0.000 1.169 660 A CA 1.748 53.689 52.037 -0.160 0.000 0.635 660 A CB -0.504 18.449 19.000 -0.079 0.000 0.810 660 A HN 0.491 nan 8.150 nan 0.000 0.445 661 K N -0.069 120.287 120.400 -0.075 0.000 2.076 661 K HA -0.097 4.245 4.320 0.037 0.000 0.204 661 K C 0.973 177.541 176.600 -0.054 0.000 1.051 661 K CA 0.913 57.169 56.287 -0.051 0.000 0.949 661 K CB -0.156 32.318 32.500 -0.043 0.000 0.726 661 K HN 0.708 nan 8.250 nan 0.000 0.443 662 Q N 0.029 119.789 119.800 -0.067 0.000 2.492 662 Q HA 0.021 4.383 4.340 0.037 0.000 0.238 662 Q C 0.195 176.151 176.000 -0.074 0.000 1.045 662 Q CA 0.589 56.356 55.803 -0.061 0.000 0.934 662 Q CB 0.732 29.432 28.738 -0.063 0.000 1.276 662 Q HN 0.135 nan 8.270 nan 0.000 0.521 663 T N -5.143 109.377 114.554 -0.055 0.000 3.170 663 T HA 0.386 4.758 4.350 0.037 0.000 0.288 663 T C 1.072 175.754 174.700 -0.031 0.000 0.992 663 T CA 0.006 62.073 62.100 -0.054 0.000 0.909 663 T CB 0.073 68.926 68.868 -0.025 0.000 1.133 663 T HN 0.643 nan 8.240 nan 0.000 0.530 664 K N 1.168 121.549 120.400 -0.031 0.000 2.244 664 K HA 0.521 4.863 4.320 0.037 0.000 0.200 664 K C 0.837 177.436 176.600 -0.002 0.000 1.052 664 K CA 0.431 56.715 56.287 -0.004 0.000 0.980 664 K CB -0.106 32.397 32.500 0.005 0.000 0.838 664 K HN 0.451 nan 8.250 nan 0.000 0.481 665 I N 2.192 122.731 120.570 -0.051 0.000 2.331 665 I HA 0.320 4.512 4.170 0.037 0.000 0.292 665 I C 0.241 176.324 176.117 -0.057 0.000 0.998 665 I CA -1.336 59.914 61.300 -0.082 0.000 1.267 665 I CB 0.962 38.789 38.000 -0.287 0.000 1.386 665 I HN 0.513 nan 8.210 nan 0.000 0.476 666 E N 6.697 126.914 120.200 0.029 0.000 2.345 666 E HA 0.430 4.802 4.350 0.037 0.000 0.259 666 E C -1.619 174.951 176.600 -0.050 0.000 1.117 666 E CA -0.243 56.196 56.400 0.066 0.000 0.913 666 E CB 1.263 31.132 29.700 0.281 0.000 1.057 666 E HN 0.506 nan 8.360 nan 0.000 0.432 667 Y N -1.094 119.190 120.300 -0.027 0.000 2.638 667 Y HA 0.734 5.306 4.550 0.037 0.000 0.335 667 Y C -0.299 175.514 175.900 -0.143 0.000 1.155 667 Y CA -0.543 57.302 58.100 -0.426 0.000 1.046 667 Y CB 1.253 39.494 38.460 -0.365 0.000 1.303 667 Y HN 0.636 nan 8.280 nan 0.000 0.460 668 G N -0.004 108.757 108.800 -0.064 0.000 2.494 668 G HA2 0.788 4.770 3.960 0.037 0.000 0.308 668 G HA3 0.788 4.770 3.960 0.037 0.000 0.308 668 G C -1.977 173.021 174.900 0.162 0.000 1.263 668 G CA -0.393 44.810 45.100 0.171 0.000 0.840 668 G HN 1.458 nan 8.290 nan 0.000 0.479 669 A N -1.479 121.478 122.820 0.228 0.000 2.583 669 A HA 0.782 5.124 4.320 0.037 0.000 0.289 669 A C -0.824 176.889 177.584 0.214 0.000 1.151 669 A CA -0.439 51.725 52.037 0.211 0.000 0.695 669 A CB 1.134 20.269 19.000 0.225 0.000 1.290 669 A HN 1.529 nan 8.150 nan 0.000 0.419 670 V N 1.736 121.756 119.914 0.178 0.000 2.585 670 V HA 0.158 4.300 4.120 0.037 0.000 0.296 670 V C 1.109 177.303 176.094 0.167 0.000 1.035 670 V CA 0.097 62.493 62.300 0.160 0.000 1.084 670 V CB 0.601 32.505 31.823 0.135 0.000 0.953 670 V HN 0.842 nan 8.190 nan 0.000 0.483 671 R N 3.988 124.583 120.500 0.159 0.000 2.537 671 R HA 0.057 4.419 4.340 0.037 0.000 0.280 671 R C 0.139 176.537 176.300 0.163 0.000 1.058 671 R CA 0.122 56.318 56.100 0.160 0.000 1.057 671 R CB 0.015 30.392 30.300 0.127 0.000 0.973 671 R HN 0.888 nan 8.270 nan 0.000 0.438 672 D N 1.108 121.605 120.400 0.161 0.000 2.981 672 D HA -0.133 4.529 4.640 0.037 0.000 0.223 672 D C -0.167 176.246 176.300 0.189 0.000 1.151 672 D CA 1.580 55.672 54.000 0.153 0.000 0.827 672 D CB -1.197 39.686 40.800 0.139 0.000 1.101 672 D HN 0.766 nan 8.370 nan 0.000 0.426 673 G N -0.862 108.032 108.800 0.158 0.000 2.820 673 G HA2 0.497 4.479 3.960 0.037 0.000 0.291 673 G HA3 0.497 4.479 3.960 0.037 0.000 0.291 673 G C 1.066 176.021 174.900 0.092 0.000 1.323 673 G CA 0.182 45.343 45.100 0.103 0.000 1.055 673 G HN 0.128 nan 8.290 nan 0.000 0.520 674 S N -1.382 114.346 115.700 0.047 0.000 2.428 674 S HA -0.095 4.397 4.470 0.037 0.000 0.230 674 S C 2.000 176.650 174.600 0.083 0.000 1.014 674 S CA 1.877 60.120 58.200 0.072 0.000 0.957 674 S CB -0.386 62.842 63.200 0.047 0.000 0.784 674 S HN 0.435 nan 8.310 nan 0.000 0.499 675 T N 2.567 117.165 114.554 0.073 0.000 2.737 675 T HA 0.039 4.411 4.350 0.037 0.000 0.265 675 T C 1.725 176.621 174.700 0.327 0.000 1.038 675 T CA 1.422 63.612 62.100 0.151 0.000 1.144 675 T CB -0.417 68.525 68.868 0.122 0.000 0.866 675 T HN 0.403 nan 8.240 nan 0.000 0.434 676 M N 1.064 120.823 119.600 0.264 0.000 2.082 676 M HA -0.184 4.318 4.480 0.037 0.000 0.258 676 M C 2.125 178.475 176.300 0.084 0.000 1.069 676 M CA 1.753 57.226 55.300 0.289 0.000 1.102 676 M CB -0.583 32.166 32.600 0.249 0.000 1.336 676 M HN 0.203 nan 8.290 nan 0.000 0.404 677 T N 0.396 114.970 114.554 0.032 0.000 2.867 677 T HA -0.160 4.212 4.350 0.037 0.000 0.268 677 T C 1.296 175.926 174.700 -0.116 0.000 1.057 677 T CA 1.491 63.536 62.100 -0.092 0.000 1.136 677 T CB -0.568 68.296 68.868 -0.006 0.000 0.874 677 T HN 0.525 nan 8.240 nan 0.000 0.466 678 F N 1.284 121.138 119.950 -0.160 0.000 2.095 678 F HA -0.110 4.439 4.527 0.036 0.000 0.298 678 F C 1.667 177.243 175.800 -0.373 0.000 1.104 678 F CA 1.305 59.135 58.000 -0.283 0.000 1.232 678 F CB -0.473 38.296 39.000 -0.385 0.000 0.987 678 F HN 0.092 nan 8.300 nan 0.000 0.475 679 F N 0.888 120.828 119.950 -0.016 0.000 2.146 679 F HA -0.100 4.450 4.527 0.038 0.000 0.298 679 F C 2.534 178.078 175.800 -0.427 0.000 1.096 679 F CA 1.814 59.781 58.000 -0.055 0.000 1.275 679 F CB -0.883 38.314 39.000 0.329 0.000 1.008 679 F HN -0.095 nan 8.300 nan 0.000 0.480 680 K N 0.337 120.227 120.400 -0.850 0.000 2.152 680 K HA -0.169 4.173 4.320 0.037 0.000 0.206 680 K C 1.659 177.859 176.600 -0.667 0.000 1.048 680 K CA 1.242 56.613 56.287 -1.528 0.000 0.933 680 K CB 0.085 31.729 32.500 -1.427 0.000 0.721 680 K HN 0.022 nan 8.250 nan 0.000 0.447 681 K N 0.363 120.485 120.400 -0.462 0.000 2.361 681 K HA 0.079 4.421 4.320 0.037 0.000 0.194 681 K C 0.614 177.031 176.600 -0.304 0.000 1.032 681 K CA 0.045 56.145 56.287 -0.313 0.000 1.048 681 K CB 0.576 32.924 32.500 -0.252 0.000 0.842 681 K HN -0.011 nan 8.250 nan 0.000 0.526 682 S N 1.296 116.764 115.700 -0.386 0.000 2.560 682 S HA 0.058 4.550 4.470 0.037 0.000 0.284 682 S C 0.716 175.229 174.600 -0.146 0.000 1.327 682 S CA 0.133 58.122 58.200 -0.351 0.000 1.055 682 S CB 0.571 63.548 63.200 -0.373 0.000 0.868 682 S HN 0.135 nan 8.310 nan 0.000 0.506 683 K N 3.147 123.473 120.400 -0.123 0.000 2.373 683 K HA 0.311 4.653 4.320 0.037 0.000 0.202 683 K C -0.390 176.177 176.600 -0.055 0.000 1.025 683 K CA -0.007 56.239 56.287 -0.067 0.000 1.115 683 K CB 0.270 32.728 32.500 -0.071 0.000 0.858 683 K HN 0.571 nan 8.250 nan 0.000 0.525 684 I N 1.934 122.467 120.570 -0.061 0.000 2.416 684 I HA -0.069 4.123 4.170 0.037 0.000 0.288 684 I C 1.706 177.753 176.117 -0.117 0.000 1.051 684 I CA -0.185 61.043 61.300 -0.119 0.000 1.375 684 I CB 1.578 39.453 38.000 -0.209 0.000 1.407 684 I HN 0.148 nan 8.210 nan 0.000 0.516 685 S N 2.974 118.609 115.700 -0.109 0.000 2.365 685 S HA -0.231 4.261 4.470 0.037 0.000 0.225 685 S C 1.765 176.341 174.600 -0.039 0.000 1.039 685 S CA 2.039 60.208 58.200 -0.052 0.000 1.033 685 S CB -0.639 62.531 63.200 -0.049 0.000 0.887 685 S HN 0.752 nan 8.310 nan 0.000 0.447 686 T N 1.294 115.758 114.554 -0.151 0.000 2.684 686 T HA -0.084 4.288 4.350 0.037 0.000 0.267 686 T C 1.530 176.309 174.700 0.133 0.000 1.036 686 T CA 1.866 63.910 62.100 -0.094 0.000 1.148 686 T CB -0.587 68.136 68.868 -0.241 0.000 0.863 686 T HN 0.578 nan 8.240 nan 0.000 0.436 687 Y N 1.522 121.942 120.300 0.200 0.000 2.314 687 Y HA 0.104 4.676 4.550 0.037 0.000 0.293 687 Y C 2.368 178.497 175.900 0.381 0.000 1.129 687 Y CA -0.300 58.024 58.100 0.373 0.000 1.201 687 Y CB -0.853 37.731 38.460 0.207 0.000 0.999 687 Y HN 0.379 nan 8.280 nan 0.000 0.541 688 E N 0.554 120.955 120.200 0.335 0.000 2.077 688 E HA -0.232 4.140 4.350 0.037 0.000 0.193 688 E C 2.139 178.930 176.600 0.318 0.000 0.989 688 E CA 1.366 57.946 56.400 0.300 0.000 0.800 688 E CB -0.118 29.680 29.700 0.163 0.000 0.746 688 E HN 0.389 nan 8.360 nan 0.000 0.452 689 K N 0.800 121.348 120.400 0.246 0.000 2.057 689 K HA -0.155 4.188 4.320 0.037 0.000 0.207 689 K C 2.150 178.931 176.600 0.301 0.000 1.049 689 K CA 1.310 57.727 56.287 0.217 0.000 0.931 689 K CB -0.024 32.564 32.500 0.146 0.000 0.714 689 K HN 0.059 nan 8.250 nan 0.000 0.440 690 M N -0.212 119.611 119.600 0.372 0.000 2.117 690 M HA -0.204 4.298 4.480 0.037 0.000 0.262 690 M C 2.107 178.675 176.300 0.446 0.000 1.065 690 M CA 1.666 57.231 55.300 0.441 0.000 1.114 690 M CB -0.477 32.285 32.600 0.269 0.000 1.361 690 M HN 0.434 nan 8.290 nan 0.000 0.408 691 W N 1.201 122.685 121.300 0.306 0.000 2.355 691 W HA -0.223 4.460 4.660 0.038 0.000 0.309 691 W C 2.260 178.879 176.519 0.167 0.000 1.206 691 W CA 1.616 59.106 57.345 0.241 0.000 1.284 691 W CB -0.198 29.416 29.460 0.257 0.000 1.145 691 W HN 0.237 nan 8.180 nan 0.000 0.502 692 A N 0.473 123.293 122.820 -0.001 0.000 1.908 692 A HA -0.280 4.062 4.320 0.037 0.000 0.218 692 A C 1.856 179.331 177.584 -0.182 0.000 1.181 692 A CA 1.814 53.759 52.037 -0.155 0.000 0.627 692 A CB -1.592 17.427 19.000 0.032 0.000 0.818 692 A HN 0.477 nan 8.150 nan 0.000 0.445 693 F N 0.150 120.007 119.950 -0.154 0.000 2.075 693 F HA -0.177 4.372 4.527 0.036 0.000 0.297 693 F C 2.368 177.977 175.800 -0.318 0.000 1.113 693 F CA 2.197 60.073 58.000 -0.206 0.000 1.218 693 F CB -0.313 38.581 39.000 -0.177 0.000 0.984 693 F HN 0.156 nan 8.300 nan 0.000 0.472 694 M N -0.688 118.761 119.600 -0.252 0.000 2.108 694 M HA -0.239 4.263 4.480 0.037 0.000 0.261 694 M C 2.525 178.493 176.300 -0.552 0.000 1.066 694 M CA 1.993 57.079 55.300 -0.357 0.000 1.107 694 M CB -0.705 31.816 32.600 -0.132 0.000 1.356 694 M HN 0.296 nan 8.290 nan 0.000 0.406 695 S N 0.001 115.195 115.700 -0.843 0.000 2.406 695 S HA -0.109 4.383 4.470 0.037 0.000 0.228 695 S C 2.008 176.320 174.600 -0.480 0.000 1.020 695 S CA 1.571 59.277 58.200 -0.823 0.000 0.965 695 S CB -0.237 62.242 63.200 -1.203 0.000 0.798 695 S HN 0.608 nan 8.310 nan 0.000 0.488 696 S N 0.918 116.341 115.700 -0.462 0.000 2.383 696 S HA 0.092 4.584 4.470 0.037 0.000 0.227 696 S C 1.518 175.902 174.600 -0.361 0.000 1.026 696 S CA 0.358 58.347 58.200 -0.352 0.000 0.981 696 S CB -0.379 62.622 63.200 -0.332 0.000 0.818 696 S HN 0.508 nan 8.310 nan 0.000 0.472 697 R N 1.284 121.489 120.500 -0.492 0.000 2.831 697 R HA 0.192 4.554 4.340 0.037 0.000 0.337 697 R C 1.415 177.532 176.300 -0.304 0.000 1.200 697 R CA 0.144 55.988 56.100 -0.426 0.000 1.088 697 R CB 0.295 30.214 30.300 -0.635 0.000 1.397 697 R HN 0.656 nan 8.270 nan 0.000 0.581 698 Q N -0.208 119.439 119.800 -0.255 0.000 2.061 698 Q HA -0.249 4.113 4.340 0.037 0.000 0.204 698 Q C 2.179 178.119 176.000 -0.100 0.000 0.984 698 Q CA 2.143 57.845 55.803 -0.168 0.000 0.846 698 Q CB -0.695 27.957 28.738 -0.143 0.000 0.902 698 Q HN 0.313 nan 8.270 nan 0.000 0.421 699 Q N 0.482 120.223 119.800 -0.098 0.000 2.135 699 Q HA -0.103 4.259 4.340 0.037 0.000 0.204 699 Q C 2.366 178.322 176.000 -0.073 0.000 0.981 699 Q CA 2.729 58.490 55.803 -0.069 0.000 0.856 699 Q CB -1.830 26.868 28.738 -0.067 0.000 0.902 699 Q HN 0.845 nan 8.270 nan 0.000 0.425 700 T N -0.548 113.946 114.554 -0.100 0.000 2.837 700 T HA 0.458 4.830 4.350 0.037 0.000 0.248 700 T C 2.362 177.016 174.700 -0.075 0.000 1.033 700 T CA 2.415 64.457 62.100 -0.097 0.000 1.150 700 T CB -0.477 68.324 68.868 -0.110 0.000 0.865 700 T HN 0.808 nan 8.240 nan 0.000 0.425 701 A N 0.183 122.961 122.820 -0.069 0.000 2.016 701 A HA 0.437 4.779 4.320 0.037 0.000 0.217 701 A C 1.000 178.670 177.584 0.143 0.000 1.162 701 A CA 0.224 52.301 52.037 0.067 0.000 0.662 701 A CB -0.285 18.669 19.000 -0.075 0.000 0.812 701 A HN 0.506 nan 8.150 nan 0.000 0.450 702 L N 1.791 123.049 121.223 0.058 0.000 2.257 702 L HA 0.388 4.750 4.340 0.037 0.000 0.290 702 L C -0.063 176.854 176.870 0.078 0.000 1.044 702 L CA -0.882 54.022 54.840 0.106 0.000 0.810 702 L CB 1.323 43.443 42.059 0.101 0.000 1.193 702 L HN 0.222 nan 8.230 nan 0.000 0.425 703 V N 1.111 121.088 119.914 0.105 0.000 2.863 703 V HA 0.394 4.536 4.120 0.037 0.000 0.307 703 V C 1.206 177.350 176.094 0.083 0.000 1.061 703 V CA -0.657 61.681 62.300 0.062 0.000 1.024 703 V CB 1.649 33.504 31.823 0.054 0.000 1.049 703 V HN 0.866 nan 8.190 nan 0.000 0.471 704 R N 1.891 122.429 120.500 0.063 0.000 2.090 704 R HA 0.007 4.369 4.340 0.037 0.000 0.228 704 R C 0.362 176.722 176.300 0.101 0.000 1.110 704 R CA 1.684 57.829 56.100 0.074 0.000 0.973 704 R CB 0.014 30.346 30.300 0.053 0.000 0.869 704 R HN 1.061 nan 8.270 nan 0.000 0.440 705 N N -2.766 115.996 118.700 0.104 0.000 3.020 705 N HA -0.014 4.748 4.740 0.037 0.000 0.248 705 N C 0.071 175.657 175.510 0.127 0.000 1.480 705 N CA -0.164 52.963 53.050 0.128 0.000 0.874 705 N CB 0.876 39.430 38.487 0.112 0.000 1.433 705 N HN -0.108 nan 8.380 nan 0.000 0.530 706 S N -1.263 114.521 115.700 0.141 0.000 2.382 706 S HA -0.157 4.335 4.470 0.037 0.000 0.228 706 S C 0.870 175.544 174.600 0.122 0.000 1.027 706 S CA 1.398 59.680 58.200 0.137 0.000 0.991 706 S CB -0.556 62.729 63.200 0.141 0.000 0.823 706 S HN 0.556 nan 8.310 nan 0.000 0.469 707 D N 1.633 122.097 120.400 0.107 0.000 2.123 707 D HA -0.106 4.556 4.640 0.037 0.000 0.196 707 D C 1.987 178.332 176.300 0.076 0.000 0.992 707 D CA 1.477 55.531 54.000 0.091 0.000 0.833 707 D CB -0.454 40.396 40.800 0.083 0.000 0.954 707 D HN 0.724 nan 8.370 nan 0.000 0.455 708 E N -0.019 120.221 120.200 0.066 0.000 2.077 708 E HA -0.123 4.249 4.350 0.037 0.000 0.193 708 E C 2.117 178.736 176.600 0.032 0.000 0.989 708 E CA 1.269 57.691 56.400 0.036 0.000 0.800 708 E CB -0.252 29.462 29.700 0.024 0.000 0.746 708 E HN 0.253 nan 8.360 nan 0.000 0.452 709 G N 1.160 110.011 108.800 0.084 0.000 2.421 709 G HA2 -0.248 3.734 3.960 0.037 0.000 0.216 709 G HA3 -0.248 3.734 3.960 0.037 0.000 0.216 709 G C 1.581 176.590 174.900 0.182 0.000 1.171 709 G CA 1.017 46.211 45.100 0.157 0.000 0.775 709 G HN 0.260 nan 8.290 nan 0.000 0.543 710 I N 0.023 120.681 120.570 0.146 0.000 2.252 710 I HA -0.164 4.028 4.170 0.037 0.000 0.245 710 I C 3.002 179.180 176.117 0.101 0.000 1.102 710 I CA 0.848 62.229 61.300 0.134 0.000 1.385 710 I CB -0.199 37.869 38.000 0.113 0.000 1.064 710 I HN 0.098 nan 8.210 nan 0.000 0.414 711 Q N 0.546 120.388 119.800 0.070 0.000 2.096 711 Q HA -0.248 4.114 4.340 0.037 0.000 0.204 711 Q C 2.316 178.337 176.000 0.036 0.000 0.982 711 Q CA 1.645 57.474 55.803 0.043 0.000 0.850 711 Q CB -0.378 28.376 28.738 0.026 0.000 0.901 711 Q HN 0.430 nan 8.270 nan 0.000 0.422 712 R N -0.265 120.244 120.500 0.015 0.000 2.081 712 R HA -0.089 4.273 4.340 0.037 0.000 0.235 712 R C 2.301 178.692 176.300 0.151 0.000 1.131 712 R CA 0.980 57.060 56.100 -0.033 0.000 0.960 712 R CB -0.083 30.011 30.300 -0.343 0.000 0.856 712 R HN 0.051 nan 8.270 nan 0.000 0.436 713 V N 0.853 120.930 119.914 0.271 0.000 2.343 713 V HA -0.245 3.897 4.120 0.037 0.000 0.247 713 V C 2.143 178.305 176.094 0.114 0.000 1.051 713 V CA 1.691 64.169 62.300 0.298 0.000 1.036 713 V CB -0.336 31.642 31.823 0.260 0.000 0.654 713 V HN 0.345 nan 8.190 nan 0.000 0.451 714 L N 0.232 121.497 121.223 0.070 0.000 2.217 714 L HA -0.072 4.290 4.340 0.037 0.000 0.211 714 L C 2.343 179.224 176.870 0.018 0.000 1.107 714 L CA 1.831 56.681 54.840 0.016 0.000 0.783 714 L CB -0.488 41.582 42.059 0.018 0.000 0.919 714 L HN 0.601 nan 8.230 nan 0.000 0.442 715 T N -5.878 108.701 114.554 0.041 0.000 2.975 715 T HA 0.131 4.503 4.350 0.037 0.000 0.257 715 T C 0.666 175.398 174.700 0.052 0.000 1.003 715 T CA 0.327 62.447 62.100 0.033 0.000 0.932 715 T CB 0.137 69.017 68.868 0.021 0.000 1.087 715 T HN 0.259 nan 8.240 nan 0.000 0.512 716 T N -1.085 113.524 114.554 0.092 0.000 2.838 716 T HA 0.540 4.912 4.350 0.037 0.000 0.292 716 T C -1.672 173.165 174.700 0.228 0.000 1.113 716 T CA -0.747 61.429 62.100 0.126 0.000 1.008 716 T CB 1.634 70.560 68.868 0.097 0.000 1.259 716 T HN -0.168 nan 8.240 nan 0.000 0.520 717 D N 1.557 122.101 120.400 0.239 0.000 2.558 717 D HA 0.332 4.994 4.640 0.037 0.000 0.221 717 D C -1.321 175.187 176.300 0.347 0.000 1.143 717 D CA 0.425 54.616 54.000 0.319 0.000 1.010 717 D CB -0.639 40.284 40.800 0.206 0.000 1.068 717 D HN 0.507 nan 8.370 nan 0.000 0.511 718 Y N 0.510 121.000 120.300 0.317 0.000 2.441 718 Y HA 0.510 5.082 4.550 0.036 0.000 0.334 718 Y C -1.487 174.593 175.900 0.301 0.000 1.061 718 Y CA -1.076 57.149 58.100 0.208 0.000 1.032 718 Y CB 1.361 39.920 38.460 0.166 0.000 1.266 718 Y HN 0.192 nan 8.280 nan 0.000 0.441 719 A N 5.552 128.157 122.820 -0.358 0.000 2.324 719 A HA 0.700 5.042 4.320 0.037 0.000 0.330 719 A C -2.104 175.210 177.584 -0.451 0.000 1.165 719 A CA -0.691 51.220 52.037 -0.209 0.000 0.813 719 A CB 1.201 20.025 19.000 -0.293 0.000 1.197 719 A HN 0.735 nan 8.150 nan 0.000 0.484 720 L N 3.073 124.239 121.223 -0.094 0.000 2.296 720 L HA 0.457 4.819 4.340 0.037 0.000 0.286 720 L C -0.875 176.009 176.870 0.023 0.000 1.023 720 L CA -0.482 54.361 54.840 0.005 0.000 0.812 720 L CB 1.122 43.305 42.059 0.208 0.000 1.223 720 L HN 0.563 nan 8.230 nan 0.000 0.421 721 L N 7.179 128.415 121.223 0.021 0.000 2.313 721 L HA 0.452 4.814 4.340 0.037 0.000 0.282 721 L C 0.101 177.023 176.870 0.085 0.000 1.092 721 L CA 0.247 55.117 54.840 0.050 0.000 0.831 721 L CB 0.584 42.687 42.059 0.072 0.000 1.159 721 L HN 0.896 nan 8.230 nan 0.000 0.442 722 M N 1.586 121.221 119.600 0.059 0.000 2.949 722 M HA 0.514 5.016 4.480 0.037 0.000 0.270 722 M C -1.177 175.138 176.300 0.025 0.000 1.221 722 M CA -0.963 54.370 55.300 0.056 0.000 0.818 722 M CB 2.368 35.022 32.600 0.090 0.000 1.635 722 M HN 0.239 nan 8.290 nan 0.000 0.492 723 E N 1.168 121.389 120.200 0.036 0.000 2.331 723 E HA 0.236 4.608 4.350 0.037 0.000 0.272 723 E C 0.701 177.339 176.600 0.063 0.000 1.036 723 E CA 0.132 56.543 56.400 0.017 0.000 0.864 723 E CB 1.500 31.226 29.700 0.044 0.000 1.035 723 E HN 0.778 nan 8.360 nan 0.000 0.408 724 S N 1.425 117.131 115.700 0.010 0.000 2.382 724 S HA -0.219 4.273 4.470 0.037 0.000 0.228 724 S C 1.885 176.552 174.600 0.113 0.000 1.027 724 S CA 1.768 59.988 58.200 0.034 0.000 0.991 724 S CB -0.675 62.507 63.200 -0.029 0.000 0.823 724 S HN 0.685 nan 8.310 nan 0.000 0.469 725 T N -0.061 114.577 114.554 0.141 0.000 2.867 725 T HA 0.021 4.393 4.350 0.037 0.000 0.268 725 T C 1.965 176.993 174.700 0.547 0.000 1.057 725 T CA 1.371 63.641 62.100 0.283 0.000 1.136 725 T CB -0.746 68.260 68.868 0.229 0.000 0.874 725 T HN 0.403 nan 8.240 nan 0.000 0.466 726 S N 1.250 117.204 115.700 0.423 0.000 2.387 726 S HA 0.176 4.668 4.470 0.037 0.000 0.226 726 S C 1.982 176.771 174.600 0.315 0.000 1.026 726 S CA 0.613 59.040 58.200 0.378 0.000 0.972 726 S CB -0.412 62.960 63.200 0.288 0.000 0.814 726 S HN 0.468 nan 8.310 nan 0.000 0.477 727 I N 1.639 122.350 120.570 0.235 0.000 2.179 727 I HA -0.220 3.972 4.170 0.037 0.000 0.242 727 I C 2.458 178.693 176.117 0.197 0.000 1.088 727 I CA 1.315 62.722 61.300 0.179 0.000 1.357 727 I CB -0.449 37.624 38.000 0.121 0.000 1.051 727 I HN 0.314 nan 8.210 nan 0.000 0.409 728 E N 0.048 120.396 120.200 0.247 0.000 2.085 728 E HA -0.294 4.078 4.350 0.037 0.000 0.194 728 E C 2.082 178.880 176.600 0.330 0.000 0.994 728 E CA 1.771 58.333 56.400 0.270 0.000 0.801 728 E CB -0.279 29.590 29.700 0.282 0.000 0.743 728 E HN 0.472 nan 8.360 nan 0.000 0.453 729 Y N 1.003 121.470 120.300 0.278 0.000 2.114 729 Y HA -0.243 4.330 4.550 0.038 0.000 0.284 729 Y C 2.252 178.168 175.900 0.026 0.000 1.143 729 Y CA 1.678 59.810 58.100 0.054 0.000 1.135 729 Y CB -0.345 38.000 38.460 -0.192 0.000 0.980 729 Y HN -0.000 nan 8.280 nan 0.000 0.499 730 V N -2.139 117.834 119.914 0.097 0.000 2.548 730 V HA -0.146 3.996 4.120 0.037 0.000 0.249 730 V C 2.057 178.129 176.094 -0.037 0.000 1.055 730 V CA 2.127 64.422 62.300 -0.008 0.000 1.065 730 V CB -1.747 30.139 31.823 0.105 0.000 0.681 730 V HN 0.569 nan 8.190 nan 0.000 0.462 731 T N -3.266 111.298 114.554 0.018 0.000 3.085 731 T HA -0.042 4.330 4.350 0.037 0.000 0.263 731 T C 1.705 176.396 174.700 -0.015 0.000 1.127 731 T CA 0.847 62.953 62.100 0.011 0.000 1.103 731 T CB -0.294 68.599 68.868 0.041 0.000 0.921 731 T HN 0.461 nan 8.240 nan 0.000 0.510 732 Q N 0.270 120.044 119.800 -0.044 0.000 2.360 732 Q HA 0.313 4.675 4.340 0.037 0.000 0.202 732 Q C 1.712 177.643 176.000 -0.115 0.000 0.915 732 Q CA 0.314 56.081 55.803 -0.059 0.000 0.943 732 Q CB 0.351 29.073 28.738 -0.027 0.000 1.064 732 Q HN 0.574 nan 8.270 nan 0.000 0.511 733 R N -0.669 119.739 120.500 -0.153 0.000 2.310 733 R HA 0.144 4.506 4.340 0.037 0.000 0.199 733 R C 0.347 176.593 176.300 -0.090 0.000 0.891 733 R CA 0.054 56.057 56.100 -0.161 0.000 1.060 733 R CB 0.642 30.772 30.300 -0.284 0.000 1.188 733 R HN -0.065 nan 8.270 nan 0.000 0.607 734 N N 0.243 118.903 118.700 -0.066 0.000 2.524 734 N HA 0.089 4.851 4.740 0.037 0.000 0.261 734 N C -0.243 175.250 175.510 -0.028 0.000 0.998 734 N CA -0.309 52.719 53.050 -0.037 0.000 0.915 734 N CB 1.364 39.838 38.487 -0.021 0.000 1.187 734 N HN 0.093 nan 8.380 nan 0.000 0.507 735 c N 2.060 120.645 118.600 -0.025 0.000 2.539 735 c HA 0.151 4.743 4.570 0.037 0.000 0.271 735 c C 1.762 175.839 174.090 -0.021 0.000 1.412 735 c CA -0.323 55.994 56.329 -0.020 0.000 1.729 735 c CB -1.222 41.277 42.510 -0.018 0.000 1.739 735 c HN 0.637 nan 8.230 nan 0.000 0.570 736 N N 0.864 119.549 118.700 -0.026 0.000 2.463 736 N HA 0.154 4.916 4.740 0.037 0.000 0.181 736 N C 0.269 175.749 175.510 -0.051 0.000 1.078 736 N CA 0.552 53.579 53.050 -0.039 0.000 0.902 736 N CB 0.189 38.651 38.487 -0.042 0.000 0.970 736 N HN 0.520 nan 8.380 nan 0.000 0.451 737 L N -0.330 120.875 121.223 -0.030 0.000 2.344 737 L HA 0.437 4.799 4.340 0.037 0.000 0.272 737 L C 0.436 177.306 176.870 0.001 0.000 1.035 737 L CA -0.276 54.553 54.840 -0.019 0.000 0.807 737 L CB 1.966 44.030 42.059 0.008 0.000 1.237 737 L HN -0.179 nan 8.230 nan 0.000 0.442 738 T N 0.551 115.116 114.554 0.018 0.000 2.853 738 T HA 0.197 4.569 4.350 0.037 0.000 0.311 738 T C -1.264 173.474 174.700 0.062 0.000 1.307 738 T CA -0.532 61.590 62.100 0.037 0.000 1.019 738 T CB 1.887 70.773 68.868 0.031 0.000 1.264 738 T HN 0.628 nan 8.240 nan 0.000 0.497 739 Q N 2.807 122.641 119.800 0.057 0.000 2.293 739 Q HA 0.477 4.839 4.340 0.037 0.000 0.251 739 Q C -0.819 175.213 176.000 0.054 0.000 0.930 739 Q CA -0.612 55.225 55.803 0.057 0.000 0.893 739 Q CB 0.524 29.289 28.738 0.046 0.000 1.215 739 Q HN 0.492 nan 8.270 nan 0.000 0.425 740 I N 3.923 124.523 120.570 0.051 0.000 2.362 740 I HA 0.430 4.622 4.170 0.037 0.000 0.289 740 I C 0.850 176.977 176.117 0.016 0.000 0.994 740 I CA 0.550 61.872 61.300 0.037 0.000 1.158 740 I CB 0.145 38.167 38.000 0.037 0.000 1.315 740 I HN 0.956 nan 8.210 nan 0.000 0.451 741 G N 5.001 113.809 108.800 0.013 0.000 2.698 741 G HA2 -0.045 3.937 3.960 0.037 0.000 0.233 741 G HA3 -0.045 3.937 3.960 0.037 0.000 0.233 741 G C 0.095 174.997 174.900 0.004 0.000 1.352 741 G CA -0.268 44.836 45.100 0.008 0.000 0.879 741 G HN 0.983 nan 8.290 nan 0.000 0.567 742 G N -1.737 107.063 108.800 0.000 0.000 2.736 742 G HA2 0.686 4.668 3.960 0.037 0.000 0.229 742 G HA3 0.686 4.668 3.960 0.037 0.000 0.229 742 G C -0.586 174.297 174.900 -0.027 0.000 1.380 742 G CA -0.600 44.494 45.100 -0.010 0.000 1.040 742 G HN 0.912 nan 8.290 nan 0.000 0.568 743 L N 0.517 121.714 121.223 -0.043 0.000 2.326 743 L HA 0.325 4.687 4.340 0.037 0.000 0.278 743 L C 1.572 178.390 176.870 -0.087 0.000 1.092 743 L CA -0.129 54.662 54.840 -0.082 0.000 0.810 743 L CB 1.486 43.490 42.059 -0.093 0.000 1.153 743 L HN 0.593 nan 8.230 nan 0.000 0.439 744 I N -1.237 119.238 120.570 -0.157 0.000 3.427 744 I HA 0.235 4.427 4.170 0.037 0.000 0.288 744 I C -0.074 175.921 176.117 -0.203 0.000 1.249 744 I CA 0.249 61.449 61.300 -0.165 0.000 1.421 744 I CB 0.092 37.938 38.000 -0.257 0.000 1.086 744 I HN 0.617 nan 8.210 nan 0.000 0.448 745 D N 0.250 120.487 120.400 -0.272 0.000 2.759 745 D HA 0.463 5.125 4.640 0.037 0.000 0.321 745 D C -0.981 175.210 176.300 -0.181 0.000 1.267 745 D CA -0.635 53.241 54.000 -0.207 0.000 0.933 745 D CB 1.620 42.247 40.800 -0.289 0.000 1.431 745 D HN -0.059 nan 8.370 nan 0.000 0.504 746 S N -0.838 114.773 115.700 -0.148 0.000 2.572 746 S HA 0.670 5.162 4.470 0.037 0.000 0.274 746 S C -1.412 173.093 174.600 -0.159 0.000 1.150 746 S CA -0.693 57.415 58.200 -0.153 0.000 0.944 746 S CB 0.620 63.751 63.200 -0.115 0.000 1.071 746 S HN 0.798 nan 8.310 nan 0.000 0.479 747 K N 2.007 122.283 120.400 -0.207 0.000 2.580 747 K HA 0.636 4.978 4.320 0.037 0.000 0.288 747 K C -0.490 175.927 176.600 -0.305 0.000 1.041 747 K CA -0.800 55.355 56.287 -0.221 0.000 0.855 747 K CB 0.602 32.981 32.500 -0.202 0.000 1.543 747 K HN 0.743 nan 8.250 nan 0.000 0.388 748 G N -0.271 108.334 108.800 -0.324 0.000 2.569 748 G HA2 0.617 4.599 3.960 0.037 0.000 0.300 748 G HA3 0.617 4.599 3.960 0.037 0.000 0.300 748 G C -1.657 172.990 174.900 -0.423 0.000 1.269 748 G CA -0.509 44.352 45.100 -0.399 0.000 0.959 748 G HN 0.260 nan 8.290 nan 0.000 0.478 749 Y N -0.366 119.626 120.300 -0.514 0.000 2.323 749 Y HA 0.678 5.247 4.550 0.033 0.000 0.331 749 Y C 0.869 176.290 175.900 -0.800 0.000 1.092 749 Y CA -0.973 56.719 58.100 -0.680 0.000 1.150 749 Y CB 1.990 39.873 38.460 -0.961 0.000 1.200 749 Y HN 0.714 nan 8.280 nan 0.000 0.472 750 G N 0.801 109.496 108.800 -0.175 0.000 2.642 750 G HA2 0.537 4.519 3.960 0.037 0.000 0.293 750 G HA3 0.537 4.519 3.960 0.037 0.000 0.293 750 G C -1.740 173.460 174.900 0.500 0.000 1.341 750 G CA -0.866 44.327 45.100 0.156 0.000 0.916 750 G HN 0.404 nan 8.290 nan 0.000 0.474 751 V N 0.525 120.738 119.914 0.498 0.000 2.555 751 V HA 0.531 4.673 4.120 0.037 0.000 0.286 751 V C 1.180 177.376 176.094 0.170 0.000 1.044 751 V CA 0.242 62.725 62.300 0.306 0.000 1.026 751 V CB 1.037 32.977 31.823 0.194 0.000 0.981 751 V HN 0.917 nan 8.190 nan 0.000 0.480 752 G N 3.309 112.105 108.800 -0.007 0.000 2.377 752 G HA2 0.649 4.631 3.960 0.037 0.000 0.299 752 G HA3 0.649 4.631 3.960 0.037 0.000 0.299 752 G C -0.146 174.611 174.900 -0.239 0.000 1.150 752 G CA -0.014 44.906 45.100 -0.300 0.000 0.847 752 G HN 0.863 nan 8.290 nan 0.000 0.501 753 T N -0.257 114.129 114.554 -0.280 0.000 2.896 753 T HA 0.717 5.089 4.350 0.037 0.000 0.297 753 T C -3.141 171.389 174.700 -0.284 0.000 1.108 753 T CA -1.927 60.038 62.100 -0.225 0.000 1.004 753 T CB 2.468 71.264 68.868 -0.119 0.000 1.159 753 T HN 0.247 nan 8.240 nan 0.000 0.499 754 P HA 0.196 nan 4.420 nan 0.000 0.269 754 P C 0.211 177.376 177.300 -0.225 0.000 1.215 754 P CA -0.630 62.239 63.100 -0.385 0.000 0.780 754 P CB 0.253 31.483 31.700 -0.784 0.000 0.898 755 I N 1.817 122.286 120.570 -0.169 0.000 2.826 755 I HA -0.080 4.112 4.170 0.037 0.000 0.295 755 I C 1.738 177.837 176.117 -0.030 0.000 1.213 755 I CA 1.818 63.064 61.300 -0.089 0.000 1.436 755 I CB -0.952 37.011 38.000 -0.063 0.000 1.348 755 I HN 0.810 nan 8.210 nan 0.000 0.570 756 G N 4.519 113.302 108.800 -0.028 0.000 2.179 756 G HA2 -0.263 3.719 3.960 0.037 0.000 0.260 756 G HA3 -0.263 3.719 3.960 0.037 0.000 0.260 756 G C 0.547 175.442 174.900 -0.009 0.000 0.977 756 G CA 0.452 45.547 45.100 -0.008 0.000 0.641 756 G HN 0.753 nan 8.290 nan 0.000 0.533 757 S N 1.380 117.068 115.700 -0.020 0.000 2.546 757 S HA 0.405 4.897 4.470 0.037 0.000 0.290 757 S C 0.168 174.742 174.600 -0.044 0.000 1.290 757 S CA -0.034 58.162 58.200 -0.007 0.000 1.069 757 S CB 1.106 64.311 63.200 0.008 0.000 0.846 757 S HN 0.259 nan 8.310 nan 0.000 0.495 758 P HA 0.007 nan 4.420 nan 0.000 0.237 758 P C 0.290 177.410 177.300 -0.299 0.000 1.178 758 P CA 0.777 63.735 63.100 -0.237 0.000 0.766 758 P CB -0.068 31.424 31.700 -0.348 0.000 0.876 759 Y N -0.287 119.982 120.300 -0.052 0.000 2.475 759 Y HA 0.098 4.667 4.550 0.032 0.000 0.289 759 Y C 2.821 178.702 175.900 -0.031 0.000 1.121 759 Y CA 0.253 58.319 58.100 -0.056 0.000 1.257 759 Y CB -0.573 37.812 38.460 -0.126 0.000 1.026 759 Y HN -0.172 nan 8.280 nan 0.000 0.555 760 R N 1.119 121.670 120.500 0.086 0.000 2.073 760 R HA -0.169 4.193 4.340 0.037 0.000 0.234 760 R C 1.091 177.432 176.300 0.068 0.000 1.134 760 R CA 2.063 58.202 56.100 0.064 0.000 0.952 760 R CB -0.523 29.793 30.300 0.027 0.000 0.850 760 R HN 0.306 nan 8.270 nan 0.000 0.433 761 D N 0.604 121.031 120.400 0.044 0.000 2.144 761 D HA -0.127 4.535 4.640 0.037 0.000 0.199 761 D C 1.893 178.228 176.300 0.059 0.000 0.984 761 D CA 1.131 55.157 54.000 0.044 0.000 0.834 761 D CB -0.027 40.785 40.800 0.021 0.000 0.955 761 D HN 0.331 nan 8.370 nan 0.000 0.465 762 K N 0.318 120.759 120.400 0.069 0.000 2.057 762 K HA -0.056 4.286 4.320 0.037 0.000 0.206 762 K C 2.155 178.828 176.600 0.121 0.000 1.050 762 K CA 0.498 56.843 56.287 0.096 0.000 0.935 762 K CB 0.169 32.742 32.500 0.123 0.000 0.715 762 K HN 0.116 nan 8.250 nan 0.000 0.439 763 I N 1.269 121.920 120.570 0.135 0.000 2.226 763 I HA -0.224 3.968 4.170 0.037 0.000 0.245 763 I C 2.161 178.349 176.117 0.118 0.000 1.100 763 I CA 1.552 62.932 61.300 0.133 0.000 1.374 763 I CB -1.173 36.901 38.000 0.124 0.000 1.057 763 I HN 0.192 nan 8.210 nan 0.000 0.413 764 T N 1.477 116.096 114.554 0.108 0.000 2.746 764 T HA -0.121 4.251 4.350 0.037 0.000 0.267 764 T C 2.043 176.796 174.700 0.088 0.000 1.039 764 T CA 1.299 63.461 62.100 0.102 0.000 1.142 764 T CB -0.203 68.716 68.868 0.086 0.000 0.866 764 T HN 0.205 nan 8.240 nan 0.000 0.444 765 I N 1.103 121.719 120.570 0.077 0.000 2.226 765 I HA -0.175 4.017 4.170 0.037 0.000 0.245 765 I C 2.828 178.985 176.117 0.067 0.000 1.100 765 I CA 1.098 62.437 61.300 0.065 0.000 1.374 765 I CB -0.410 37.624 38.000 0.056 0.000 1.057 765 I HN 0.183 nan 8.210 nan 0.000 0.413 766 A N 0.878 123.744 122.820 0.076 0.000 1.902 766 A HA -0.175 4.167 4.320 0.037 0.000 0.217 766 A C 2.307 179.931 177.584 0.068 0.000 1.181 766 A CA 1.487 53.565 52.037 0.068 0.000 0.623 766 A CB -0.816 18.229 19.000 0.075 0.000 0.818 766 A HN 0.382 nan 8.150 nan 0.000 0.443 767 I N -0.382 120.242 120.570 0.090 0.000 2.226 767 I HA -0.267 3.925 4.170 0.037 0.000 0.245 767 I C 2.348 178.527 176.117 0.103 0.000 1.100 767 I CA 1.137 62.505 61.300 0.113 0.000 1.374 767 I CB -0.291 37.811 38.000 0.170 0.000 1.057 767 I HN 0.304 nan 8.210 nan 0.000 0.413 768 L N -0.007 121.268 121.223 0.087 0.000 2.083 768 L HA -0.256 4.106 4.340 0.037 0.000 0.209 768 L C 2.668 179.573 176.870 0.059 0.000 1.083 768 L CA 1.322 56.204 54.840 0.070 0.000 0.752 768 L CB -0.625 41.469 42.059 0.058 0.000 0.899 768 L HN 0.359 nan 8.230 nan 0.000 0.433 769 Q N 0.525 120.357 119.800 0.053 0.000 2.030 769 Q HA -0.236 4.126 4.340 0.037 0.000 0.204 769 Q C 2.368 178.394 176.000 0.045 0.000 0.986 769 Q CA 1.766 57.595 55.803 0.043 0.000 0.843 769 Q CB -0.108 28.653 28.738 0.038 0.000 0.904 769 Q HN 0.505 nan 8.270 nan 0.000 0.420 770 L N 0.377 121.630 121.223 0.050 0.000 2.083 770 L HA -0.216 4.146 4.340 0.037 0.000 0.209 770 L C 2.780 179.693 176.870 0.072 0.000 1.083 770 L CA 1.444 56.315 54.840 0.051 0.000 0.752 770 L CB -0.570 41.514 42.059 0.042 0.000 0.899 770 L HN 0.430 nan 8.230 nan 0.000 0.433 771 Q N 0.695 120.546 119.800 0.085 0.000 1.993 771 Q HA -0.254 4.108 4.340 0.037 0.000 0.202 771 Q C 2.005 178.044 176.000 0.065 0.000 0.984 771 Q CA 1.971 57.829 55.803 0.092 0.000 0.837 771 Q CB -0.018 28.775 28.738 0.093 0.000 0.902 771 Q HN 0.522 nan 8.270 nan 0.000 0.423 772 E N 0.132 120.361 120.200 0.049 0.000 2.150 772 E HA -0.170 4.202 4.350 0.037 0.000 0.193 772 E C 1.691 178.307 176.600 0.027 0.000 0.985 772 E CA 1.030 57.449 56.400 0.032 0.000 0.814 772 E CB 0.081 29.798 29.700 0.028 0.000 0.752 772 E HN 0.466 nan 8.360 nan 0.000 0.466 773 E N -0.597 119.624 120.200 0.034 0.000 2.482 773 E HA -0.012 4.360 4.350 0.037 0.000 0.196 773 E C 1.031 177.654 176.600 0.038 0.000 1.047 773 E CA 0.321 56.739 56.400 0.030 0.000 0.869 773 E CB 0.320 30.038 29.700 0.030 0.000 0.836 773 E HN 0.385 nan 8.360 nan 0.000 0.520 774 G N 1.557 110.387 108.800 0.051 0.000 2.176 774 G HA2 -0.347 3.635 3.960 0.037 0.000 0.253 774 G HA3 -0.347 3.635 3.960 0.037 0.000 0.253 774 G C 0.911 175.882 174.900 0.118 0.000 0.979 774 G CA 0.609 45.754 45.100 0.073 0.000 0.641 774 G HN 0.226 nan 8.290 nan 0.000 0.530 775 K N -0.232 120.222 120.400 0.090 0.000 2.097 775 K HA 0.192 4.534 4.320 0.037 0.000 0.205 775 K C 2.540 179.200 176.600 0.101 0.000 1.050 775 K CA 1.242 57.577 56.287 0.078 0.000 0.938 775 K CB -0.176 32.349 32.500 0.041 0.000 0.718 775 K HN 0.470 nan 8.250 nan 0.000 0.442 776 L N 0.265 121.567 121.223 0.133 0.000 2.046 776 L HA -0.209 4.153 4.340 0.037 0.000 0.208 776 L C 2.735 179.758 176.870 0.255 0.000 1.077 776 L CA 1.207 56.164 54.840 0.196 0.000 0.747 776 L CB -0.699 41.508 42.059 0.247 0.000 0.896 776 L HN 0.380 nan 8.230 nan 0.000 0.432 777 H N 0.531 119.677 119.070 0.127 0.000 2.353 777 H HA -0.173 4.404 4.556 0.035 0.000 0.300 777 H C 2.300 177.696 175.328 0.112 0.000 1.090 777 H CA 1.873 57.982 56.048 0.101 0.000 1.327 777 H CB 0.103 29.901 29.762 0.060 0.000 1.383 777 H HN 0.287 nan 8.280 nan 0.000 0.508 778 M N -0.272 119.422 119.600 0.157 0.000 2.159 778 M HA -0.184 4.318 4.480 0.037 0.000 0.263 778 M C 2.648 179.000 176.300 0.088 0.000 1.063 778 M CA 1.474 56.828 55.300 0.090 0.000 1.110 778 M CB -0.180 32.478 32.600 0.097 0.000 1.374 778 M HN 0.257 nan 8.290 nan 0.000 0.411 779 M N -0.296 119.391 119.600 0.146 0.000 2.175 779 M HA -0.191 4.311 4.480 0.037 0.000 0.264 779 M C 2.181 178.795 176.300 0.524 0.000 1.063 779 M CA 1.520 56.969 55.300 0.249 0.000 1.119 779 M CB -0.303 32.308 32.600 0.019 0.000 1.377 779 M HN 0.055 nan 8.290 nan 0.000 0.415 780 K N 0.823 121.484 120.400 0.434 0.000 2.025 780 K HA -0.148 4.194 4.320 0.037 0.000 0.207 780 K C 1.604 178.371 176.600 0.280 0.000 1.049 780 K CA 1.570 58.046 56.287 0.316 0.000 0.933 780 K CB -0.034 32.404 32.500 -0.103 0.000 0.714 780 K HN 0.327 nan 8.250 nan 0.000 0.438 781 E N 0.350 120.582 120.200 0.054 0.000 2.085 781 E HA -0.236 4.136 4.350 0.037 0.000 0.194 781 E C 1.959 178.618 176.600 0.099 0.000 0.994 781 E CA 1.350 57.771 56.400 0.035 0.000 0.801 781 E CB -0.092 29.564 29.700 -0.073 0.000 0.743 781 E HN 0.321 nan 8.360 nan 0.000 0.453 782 K N 0.223 120.655 120.400 0.053 0.000 2.057 782 K HA -0.175 4.167 4.320 0.037 0.000 0.207 782 K C 1.494 177.957 176.600 -0.228 0.000 1.049 782 K CA 1.524 57.711 56.287 -0.166 0.000 0.931 782 K CB -0.084 32.217 32.500 -0.332 0.000 0.714 782 K HN 0.163 nan 8.250 nan 0.000 0.440 783 W N -1.080 120.378 121.300 0.263 0.000 2.942 783 W HA 0.098 4.778 4.660 0.033 0.000 0.263 783 W C 1.711 178.300 176.519 0.116 0.000 1.296 783 W CA -0.621 56.820 57.345 0.161 0.000 1.504 783 W CB 0.150 29.676 29.460 0.110 0.000 1.096 783 W HN 0.161 nan 8.180 nan 0.000 0.639 784 W N 0.559 122.009 121.300 0.249 0.000 2.762 784 W HA 0.159 4.843 4.660 0.040 0.000 0.265 784 W C 1.732 178.333 176.519 0.137 0.000 1.263 784 W CA 0.376 57.870 57.345 0.248 0.000 1.411 784 W CB -0.469 29.090 29.460 0.165 0.000 1.065 784 W HN -0.396 nan 8.180 nan 0.000 0.609 785 R N 1.663 122.318 120.500 0.259 0.000 2.697 785 R HA 0.388 4.750 4.340 0.037 0.000 0.265 785 R C 0.143 176.482 176.300 0.066 0.000 1.009 785 R CA 1.160 57.334 56.100 0.123 0.000 1.099 785 R CB -0.525 29.811 30.300 0.060 0.000 0.965 785 R HN 0.141 nan 8.270 nan 0.000 0.428 786 G N -1.251 107.569 108.800 0.033 0.000 2.680 786 G HA2 0.527 4.509 3.960 0.037 0.000 0.290 786 G HA3 0.527 4.509 3.960 0.037 0.000 0.290 786 G C -0.007 174.906 174.900 0.022 0.000 1.355 786 G CA -0.136 44.988 45.100 0.040 0.000 0.903 786 G HN 1.339 nan 8.290 nan 0.000 0.474 787 N N -0.894 117.823 118.700 0.028 0.000 2.236 787 N HA 0.349 5.111 4.740 0.037 0.000 0.274 787 N C 1.242 176.752 175.510 -0.000 0.000 1.339 787 N CA 0.802 53.863 53.050 0.018 0.000 0.845 787 N CB 0.452 38.952 38.487 0.022 0.000 1.091 787 N HN 1.390 nan 8.380 nan 0.000 0.489 788 G N -0.589 108.203 108.800 -0.012 0.000 2.944 788 G HA2 0.365 4.347 3.960 0.037 0.000 0.223 788 G HA3 0.365 4.347 3.960 0.037 0.000 0.223 788 G C 0.045 174.934 174.900 -0.018 0.000 1.071 788 G CA 0.501 45.587 45.100 -0.023 0.000 0.806 788 G HN 0.784 nan 8.290 nan 0.000 0.538 789 c N 0.534 119.127 118.600 -0.012 0.000 2.712 789 c HA 0.651 5.243 4.570 0.037 0.000 0.308 789 c C -1.909 172.180 174.090 -0.001 0.000 1.201 789 c CA -1.231 55.093 56.329 -0.008 0.000 1.554 789 c CB 1.572 44.075 42.510 -0.011 0.000 2.117 789 c HN 0.275 nan 8.230 nan 0.000 0.480 790 P HA 0.000 nan 4.420 nan 0.000 0.216 790 P CA 0.000 63.102 63.100 0.003 0.000 0.800 790 P CB 0.000 31.701 31.700 0.001 0.000 0.726