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 3fv2_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 0.055 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 0.039 0.000 0.831 416 N N 1.330 120.076 118.700 0.076 0.000 2.353 416 N HA 0.076 4.837 4.740 0.036 0.000 0.248 416 N C 0.389 175.951 175.510 0.088 0.000 1.240 416 N CA 0.193 53.302 53.050 0.099 0.000 0.862 416 N CB 0.374 38.949 38.487 0.147 0.000 1.086 416 N HN 0.743 nan 8.380 nan 0.000 0.453 417 R N 0.680 121.227 120.500 0.079 0.000 2.585 417 R HA -0.006 4.356 4.340 0.036 0.000 0.275 417 R C -0.355 175.973 176.300 0.046 0.000 1.018 417 R CA 0.160 56.292 56.100 0.054 0.000 1.072 417 R CB 0.257 30.585 30.300 0.047 0.000 0.953 417 R HN 0.418 nan 8.270 nan 0.000 0.419 418 T N 6.018 120.595 114.554 0.039 0.000 2.853 418 T HA 0.106 4.477 4.350 0.036 0.000 0.298 418 T C 0.335 175.037 174.700 0.002 0.000 0.978 418 T CA -0.084 62.043 62.100 0.044 0.000 1.152 418 T CB 0.174 69.063 68.868 0.034 0.000 0.914 418 T HN 0.369 nan 8.240 nan 0.000 0.539 419 L N 4.238 125.445 121.223 -0.027 0.000 2.380 419 L HA 0.399 4.760 4.340 0.036 0.000 0.273 419 L C 0.462 177.300 176.870 -0.053 0.000 1.138 419 L CA -0.507 54.232 54.840 -0.167 0.000 0.832 419 L CB 0.462 42.216 42.059 -0.509 0.000 1.124 419 L HN 0.518 nan 8.230 nan 0.000 0.454 420 I N 3.326 123.844 120.570 -0.087 0.000 2.325 420 I HA 0.200 4.392 4.170 0.036 0.000 0.291 420 I C -0.267 175.801 176.117 -0.081 0.000 1.019 420 I CA -0.461 60.812 61.300 -0.045 0.000 1.302 420 I CB 1.571 39.546 38.000 -0.042 0.000 1.401 420 I HN 0.227 nan 8.210 nan 0.000 0.485 421 V N 5.389 125.277 119.914 -0.043 0.000 2.370 421 V HA 0.211 4.352 4.120 0.036 0.000 0.283 421 V C 0.386 176.419 176.094 -0.103 0.000 1.023 421 V CA -0.440 61.805 62.300 -0.091 0.000 0.857 421 V CB 1.582 33.357 31.823 -0.080 0.000 0.985 421 V HN 0.739 nan 8.190 nan 0.000 0.443 422 T N 4.024 118.502 114.554 -0.127 0.000 2.856 422 T HA 0.553 4.925 4.350 0.036 0.000 0.292 422 T C -0.116 174.476 174.700 -0.179 0.000 0.980 422 T CA 0.252 62.268 62.100 -0.139 0.000 1.091 422 T CB 1.064 69.856 68.868 -0.128 0.000 0.936 422 T HN 0.926 nan 8.240 nan 0.000 0.503 423 T N 3.467 117.888 114.554 -0.221 0.000 2.671 423 T HA 0.714 5.085 4.350 0.036 0.000 0.300 423 T C -1.801 172.709 174.700 -0.317 0.000 1.238 423 T CA -0.632 61.302 62.100 -0.277 0.000 1.020 423 T CB 1.090 69.765 68.868 -0.321 0.000 1.503 423 T HN 0.681 nan 8.240 nan 0.000 0.497 424 I N 1.062 121.418 120.570 -0.357 0.000 2.841 424 I HA 0.512 4.704 4.170 0.036 0.000 0.298 424 I C -1.340 174.599 176.117 -0.298 0.000 1.304 424 I CA -1.174 59.911 61.300 -0.358 0.000 1.019 424 I CB 1.781 39.445 38.000 -0.559 0.000 1.282 424 I HN 0.601 nan 8.210 nan 0.000 0.432 425 L N 5.273 126.357 121.223 -0.232 0.000 2.410 425 L HA 0.340 4.701 4.340 0.036 0.000 0.273 425 L C -0.604 176.218 176.870 -0.080 0.000 1.144 425 L CA 0.480 55.214 54.840 -0.178 0.000 0.863 425 L CB 0.327 42.299 42.059 -0.146 0.000 1.140 425 L HN 0.486 nan 8.230 nan 0.000 0.463 426 E N 2.725 122.897 120.200 -0.046 0.000 2.531 426 E HA 0.176 4.547 4.350 0.036 0.000 0.323 426 E C -1.321 175.300 176.600 0.035 0.000 0.908 426 E CA -0.431 56.002 56.400 0.054 0.000 0.792 426 E CB 1.084 30.859 29.700 0.125 0.000 1.360 426 E HN 0.473 nan 8.360 nan 0.000 0.394 427 E N 5.027 125.194 120.200 -0.055 0.000 2.373 427 E HA 0.164 4.536 4.350 0.036 0.000 0.267 427 E C -1.760 174.420 176.600 -0.701 0.000 1.032 427 E CA -1.594 54.625 56.400 -0.301 0.000 0.889 427 E CB 0.881 30.480 29.700 -0.169 0.000 0.984 427 E HN 0.316 nan 8.360 nan 0.000 0.425 428 P HA 0.047 nan 4.420 nan 0.000 0.254 428 P C -0.227 176.565 177.300 -0.847 0.000 1.620 428 P CA 0.198 62.685 63.100 -1.021 0.000 1.050 428 P CB 0.009 30.961 31.700 -1.247 0.000 1.539 429 Y N -0.164 119.868 120.300 -0.445 0.000 2.206 429 Y HA 0.041 4.611 4.550 0.033 0.000 0.292 429 Y C 1.338 177.037 175.900 -0.336 0.000 1.123 429 Y CA 0.847 58.773 58.100 -0.290 0.000 1.142 429 Y CB -0.110 38.255 38.460 -0.157 0.000 1.006 429 Y HN -0.258 nan 8.280 nan 0.000 0.518 430 V N 1.539 121.373 119.914 -0.133 0.000 2.567 430 V HA 0.369 4.510 4.120 0.036 0.000 0.298 430 V C -0.665 175.326 176.094 -0.172 0.000 1.047 430 V CA -0.866 61.317 62.300 -0.194 0.000 0.880 430 V CB 1.532 33.206 31.823 -0.249 0.000 1.009 430 V HN 0.118 nan 8.190 nan 0.000 0.429 431 M N 3.432 122.962 119.600 -0.118 0.000 2.531 431 M HA 0.579 5.080 4.480 0.036 0.000 0.286 431 M C -1.567 174.755 176.300 0.037 0.000 1.232 431 M CA -0.746 54.515 55.300 -0.065 0.000 0.877 431 M CB 2.912 35.492 32.600 -0.033 0.000 1.726 431 M HN 0.455 nan 8.290 nan 0.000 0.463 432 Y N 1.496 121.868 120.300 0.120 0.000 2.496 432 Y HA 0.215 4.787 4.550 0.037 0.000 0.334 432 Y C 0.713 176.623 175.900 0.016 0.000 1.080 432 Y CA 0.078 58.200 58.100 0.036 0.000 1.355 432 Y CB 0.144 38.599 38.460 -0.008 0.000 1.193 432 Y HN 0.499 nan 8.280 nan 0.000 0.523 433 R N 3.538 124.131 120.500 0.154 0.000 2.570 433 R HA 0.046 4.407 4.340 0.036 0.000 0.277 433 R C -0.481 175.857 176.300 0.063 0.000 1.039 433 R CA -0.620 55.540 56.100 0.100 0.000 1.065 433 R CB 0.397 30.736 30.300 0.065 0.000 0.964 433 R HN 0.374 nan 8.270 nan 0.000 0.428 434 K N 1.949 122.386 120.400 0.062 0.000 2.350 434 K HA 0.162 4.503 4.320 0.036 0.000 0.279 434 K C -0.566 176.036 176.600 0.003 0.000 1.027 434 K CA 0.009 56.314 56.287 0.030 0.000 0.969 434 K CB 1.516 34.039 32.500 0.039 0.000 0.954 434 K HN 0.597 nan 8.250 nan 0.000 0.474 435 S N 1.028 116.714 115.700 -0.023 0.000 2.537 435 S HA 0.240 4.731 4.470 0.036 0.000 0.271 435 S C -0.544 174.030 174.600 -0.044 0.000 1.148 435 S CA -0.676 57.501 58.200 -0.038 0.000 0.868 435 S CB 0.892 64.052 63.200 -0.066 0.000 1.115 435 S HN 0.500 nan 8.310 nan 0.000 0.461 436 D N 1.902 122.281 120.400 -0.035 0.000 2.340 436 D HA 0.130 4.791 4.640 0.036 0.000 0.220 436 D C 0.222 176.498 176.300 -0.041 0.000 1.039 436 D CA 0.619 54.599 54.000 -0.033 0.000 0.866 436 D CB 0.296 41.084 40.800 -0.020 0.000 0.913 436 D HN 0.616 nan 8.370 nan 0.000 0.523 437 K N 0.313 120.679 120.400 -0.056 0.000 2.477 437 K HA 0.596 4.937 4.320 0.036 0.000 0.255 437 K C -3.186 173.339 176.600 -0.125 0.000 0.952 437 K CA -1.902 54.346 56.287 -0.064 0.000 0.826 437 K CB 1.778 34.256 32.500 -0.036 0.000 1.331 437 K HN -0.382 nan 8.250 nan 0.000 0.437 438 P HA 0.092 nan 4.420 nan 0.000 0.268 438 P C -0.931 176.061 177.300 -0.514 0.000 1.204 438 P CA -0.046 62.850 63.100 -0.340 0.000 0.768 438 P CB 0.420 31.943 31.700 -0.295 0.000 0.842 439 L N 3.497 124.350 121.223 -0.616 0.000 2.322 439 L HA 0.555 4.917 4.340 0.036 0.000 0.269 439 L C -0.420 175.974 176.870 -0.793 0.000 1.012 439 L CA -0.823 53.695 54.840 -0.536 0.000 0.815 439 L CB 1.001 42.891 42.059 -0.282 0.000 1.295 439 L HN 0.356 nan 8.230 nan 0.000 0.438 440 Y N -0.505 119.749 120.300 -0.077 0.000 2.581 440 Y HA 0.674 5.245 4.550 0.035 0.000 0.345 440 Y C 0.767 176.636 175.900 -0.053 0.000 1.036 440 Y CA -0.133 57.929 58.100 -0.064 0.000 1.042 440 Y CB 1.684 40.122 38.460 -0.038 0.000 1.289 440 Y HN 0.779 nan 8.280 nan 0.000 0.471 441 G N 1.568 110.455 108.800 0.146 0.000 2.564 441 G HA2 -0.375 3.606 3.960 0.036 0.000 0.273 441 G HA3 -0.375 3.606 3.960 0.036 0.000 0.273 441 G C 0.641 175.604 174.900 0.106 0.000 1.242 441 G CA 0.574 45.744 45.100 0.117 0.000 0.951 441 G HN 0.689 nan 8.290 nan 0.000 0.564 442 N N 0.676 119.458 118.700 0.137 0.000 2.381 442 N HA -0.032 4.729 4.740 0.036 0.000 0.182 442 N C 1.642 177.237 175.510 0.143 0.000 1.025 442 N CA 1.434 54.620 53.050 0.227 0.000 0.888 442 N CB -0.387 38.193 38.487 0.154 0.000 0.965 442 N HN 0.596 nan 8.380 nan 0.000 0.438 443 D N 0.651 121.075 120.400 0.039 0.000 2.310 443 D HA -0.018 4.643 4.640 0.036 0.000 0.212 443 D C 1.592 177.836 176.300 -0.092 0.000 0.965 443 D CA 0.483 54.484 54.000 0.001 0.000 0.879 443 D CB 0.154 40.955 40.800 0.002 0.000 0.921 443 D HN 0.174 nan 8.370 nan 0.000 0.510 444 R N -1.078 119.260 120.500 -0.270 0.000 2.193 444 R HA -0.004 4.357 4.340 0.036 0.000 0.229 444 R C 0.005 176.038 176.300 -0.445 0.000 1.110 444 R CA 0.503 56.314 56.100 -0.482 0.000 0.988 444 R CB 0.024 29.809 30.300 -0.858 0.000 0.871 444 R HN 0.152 nan 8.270 nan 0.000 0.458 445 F N 0.302 120.295 119.950 0.071 0.000 2.507 445 F HA 0.322 4.871 4.527 0.037 0.000 0.327 445 F C 0.239 176.040 175.800 0.002 0.000 1.068 445 F CA -1.291 56.712 58.000 0.004 0.000 0.965 445 F CB 1.424 40.396 39.000 -0.046 0.000 1.192 445 F HN -0.055 nan 8.300 nan 0.000 0.476 446 E N 0.202 120.493 120.200 0.151 0.000 2.449 446 E HA 0.849 5.220 4.350 0.036 0.000 0.278 446 E C -0.697 175.734 176.600 -0.282 0.000 0.992 446 E CA -1.319 55.103 56.400 0.036 0.000 0.807 446 E CB 2.488 32.292 29.700 0.173 0.000 1.350 446 E HN 0.948 nan 8.360 nan 0.000 0.462 447 G N -0.258 108.096 108.800 -0.742 0.000 2.361 447 G HA2 -0.142 3.839 3.960 0.036 0.000 0.331 447 G HA3 -0.142 3.839 3.960 0.036 0.000 0.331 447 G C -0.538 173.508 174.900 -1.424 0.000 1.324 447 G CA -0.320 43.824 45.100 -1.594 0.000 0.984 447 G HN 0.679 nan 8.290 nan 0.000 0.586 448 Y N -0.212 119.153 120.300 -1.558 0.000 2.151 448 Y HA -0.169 4.400 4.550 0.030 0.000 0.284 448 Y C 2.979 178.707 175.900 -0.287 0.000 1.166 448 Y CA 3.183 60.869 58.100 -0.690 0.000 1.163 448 Y CB -0.271 38.060 38.460 -0.216 0.000 0.974 448 Y HN 0.550 nan 8.280 nan 0.000 0.511 449 C N -0.208 119.078 119.300 -0.024 0.000 2.450 449 C HA -0.090 4.391 4.460 0.036 0.000 0.279 449 C C 2.635 177.506 174.990 -0.198 0.000 1.335 449 C CA 0.323 59.298 59.018 -0.072 0.000 1.749 449 C CB -1.265 26.470 27.740 -0.008 0.000 1.963 449 C HN 0.584 nan 8.230 nan 0.000 0.501 450 L N 0.889 121.996 121.223 -0.193 0.000 2.056 450 L HA -0.096 4.265 4.340 0.036 0.000 0.207 450 L C 2.160 178.979 176.870 -0.086 0.000 1.078 450 L CA 2.029 56.805 54.840 -0.107 0.000 0.749 450 L CB -1.549 40.491 42.059 -0.032 0.000 0.901 450 L HN 0.317 nan 8.230 nan 0.000 0.433 451 D N -0.199 120.140 120.400 -0.102 0.000 2.117 451 D HA -0.181 4.480 4.640 0.036 0.000 0.197 451 D C 2.175 178.373 176.300 -0.170 0.000 0.987 451 D CA 0.755 54.723 54.000 -0.052 0.000 0.829 451 D CB -0.144 40.698 40.800 0.069 0.000 0.961 451 D HN 0.100 nan 8.370 nan 0.000 0.460 452 L N 0.512 121.545 121.223 -0.318 0.000 2.012 452 L HA -0.130 4.232 4.340 0.036 0.000 0.210 452 L C 2.123 178.836 176.870 -0.262 0.000 1.073 452 L CA 1.447 56.076 54.840 -0.353 0.000 0.748 452 L CB -0.603 41.159 42.059 -0.495 0.000 0.891 452 L HN 0.043 nan 8.230 nan 0.000 0.431 453 L N -0.783 120.274 121.223 -0.276 0.000 2.083 453 L HA -0.256 4.105 4.340 0.036 0.000 0.209 453 L C 2.591 179.299 176.870 -0.269 0.000 1.083 453 L CA 1.523 56.140 54.840 -0.372 0.000 0.752 453 L CB -0.448 41.249 42.059 -0.604 0.000 0.899 453 L HN 0.282 nan 8.230 nan 0.000 0.433 454 K N -0.628 119.717 120.400 -0.093 0.000 2.097 454 K HA -0.158 4.184 4.320 0.036 0.000 0.206 454 K C 2.033 178.590 176.600 -0.071 0.000 1.049 454 K CA 1.057 57.346 56.287 0.003 0.000 0.933 454 K CB -0.040 32.483 32.500 0.039 0.000 0.717 454 K HN 0.278 nan 8.250 nan 0.000 0.442 455 E N 1.037 121.178 120.200 -0.098 0.000 2.046 455 E HA -0.120 4.252 4.350 0.036 0.000 0.190 455 E C 2.217 178.750 176.600 -0.113 0.000 0.982 455 E CA 0.904 57.249 56.400 -0.091 0.000 0.800 455 E CB -0.208 29.440 29.700 -0.086 0.000 0.756 455 E HN 0.271 nan 8.360 nan 0.000 0.449 456 L N 1.539 122.679 121.223 -0.139 0.000 2.046 456 L HA -0.193 4.169 4.340 0.036 0.000 0.208 456 L C 2.750 179.471 176.870 -0.249 0.000 1.077 456 L CA 1.631 56.405 54.840 -0.110 0.000 0.747 456 L CB -0.668 41.362 42.059 -0.047 0.000 0.896 456 L HN 0.146 nan 8.230 nan 0.000 0.432 457 S N -0.617 114.775 115.700 -0.513 0.000 2.399 457 S HA -0.173 4.318 4.470 0.036 0.000 0.231 457 S C 1.738 176.041 174.600 -0.496 0.000 1.022 457 S CA 1.403 58.974 58.200 -1.049 0.000 0.983 457 S CB -0.550 62.116 63.200 -0.890 0.000 0.803 457 S HN 0.355 nan 8.310 nan 0.000 0.480 458 N N 1.804 120.358 118.700 -0.244 0.000 2.120 458 N HA 0.103 4.865 4.740 0.036 0.000 0.188 458 N C 1.564 177.022 175.510 -0.087 0.000 1.024 458 N CA 1.601 54.575 53.050 -0.128 0.000 0.852 458 N CB -0.492 37.950 38.487 -0.075 0.000 1.003 458 N HN 0.514 nan 8.380 nan 0.000 0.424 459 I N -0.245 120.280 120.570 -0.076 0.000 2.439 459 I HA -0.152 4.039 4.170 0.036 0.000 0.251 459 I C 1.316 177.447 176.117 0.023 0.000 1.139 459 I CA 0.831 62.122 61.300 -0.015 0.000 1.438 459 I CB 0.003 38.005 38.000 0.003 0.000 1.085 459 I HN 0.107 nan 8.210 nan 0.000 0.427 460 L N -0.126 121.114 121.223 0.029 0.000 2.513 460 L HA 0.319 4.681 4.340 0.036 0.000 0.222 460 L C 1.224 178.212 176.870 0.198 0.000 1.096 460 L CA 0.386 55.331 54.840 0.174 0.000 0.857 460 L CB -0.109 42.187 42.059 0.394 0.000 1.026 460 L HN 0.390 nan 8.230 nan 0.000 0.469 461 G N 1.435 110.264 108.800 0.048 0.000 2.248 461 G HA2 -0.276 3.705 3.960 0.036 0.000 0.252 461 G HA3 -0.276 3.705 3.960 0.036 0.000 0.252 461 G C -0.207 174.797 174.900 0.173 0.000 1.085 461 G CA 0.164 45.309 45.100 0.074 0.000 0.845 461 G HN 0.350 nan 8.290 nan 0.000 0.494 462 F N -1.236 118.763 119.950 0.081 0.000 2.603 462 F HA 0.868 5.412 4.527 0.029 0.000 0.317 462 F C 0.042 175.905 175.800 0.104 0.000 1.066 462 F CA -1.971 56.077 58.000 0.079 0.000 0.941 462 F CB 1.151 40.184 39.000 0.055 0.000 1.291 462 F HN 0.300 nan 8.300 nan 0.000 0.472 463 I N 0.536 121.282 120.570 0.292 0.000 2.947 463 I HA 0.852 5.043 4.170 0.036 0.000 0.314 463 I C -1.555 174.767 176.117 0.340 0.000 1.028 463 I CA -1.353 60.031 61.300 0.139 0.000 1.077 463 I CB 2.190 40.157 38.000 -0.056 0.000 1.274 463 I HN 0.875 nan 8.210 nan 0.000 0.485 464 Y N -0.616 119.785 120.300 0.169 0.000 2.609 464 Y HA 0.657 5.230 4.550 0.039 0.000 0.336 464 Y C -1.787 174.155 175.900 0.071 0.000 1.129 464 Y CA -1.359 56.821 58.100 0.133 0.000 1.040 464 Y CB 0.923 39.508 38.460 0.209 0.000 1.310 464 Y HN 0.524 nan 8.280 nan 0.000 0.460 465 D N 1.464 121.979 120.400 0.193 0.000 2.425 465 D HA 0.437 5.098 4.640 0.036 0.000 0.240 465 D C -1.293 175.105 176.300 0.163 0.000 1.080 465 D CA -0.355 53.721 54.000 0.126 0.000 0.836 465 D CB 2.119 42.961 40.800 0.070 0.000 1.125 465 D HN 0.553 nan 8.370 nan 0.000 0.525 466 V N 5.409 125.439 119.914 0.193 0.000 2.408 466 V HA 0.285 4.427 4.120 0.036 0.000 0.267 466 V C 0.227 176.353 176.094 0.054 0.000 1.047 466 V CA -0.218 62.140 62.300 0.097 0.000 0.937 466 V CB 0.799 32.673 31.823 0.085 0.000 0.999 466 V HN 0.319 nan 8.190 nan 0.000 0.472 467 K N 5.874 126.253 120.400 -0.035 0.000 2.502 467 K HA 0.505 4.846 4.320 0.036 0.000 0.254 467 K C -0.747 175.798 176.600 -0.093 0.000 0.947 467 K CA -0.605 55.673 56.287 -0.015 0.000 0.834 467 K CB 2.332 34.834 32.500 0.003 0.000 1.112 467 K HN 0.492 nan 8.250 nan 0.000 0.427 468 L N 1.937 123.113 121.223 -0.078 0.000 2.490 468 L HA 0.065 4.426 4.340 0.036 0.000 0.274 468 L C 0.875 177.700 176.870 -0.075 0.000 1.201 468 L CA -0.398 54.373 54.840 -0.116 0.000 0.869 468 L CB 0.540 42.575 42.059 -0.039 0.000 1.123 468 L HN 0.270 nan 8.230 nan 0.000 0.484 469 V N 7.170 127.016 119.914 -0.114 0.000 2.493 469 V HA 0.006 4.147 4.120 0.036 0.000 0.292 469 V C -1.134 174.934 176.094 -0.044 0.000 1.016 469 V CA -0.855 61.394 62.300 -0.085 0.000 1.097 469 V CB 1.099 32.849 31.823 -0.121 0.000 0.947 469 V HN 0.665 nan 8.190 nan 0.000 0.479 470 P HA -0.158 nan 4.420 nan 0.000 0.216 470 P C 0.982 178.286 177.300 0.007 0.000 1.153 470 P CA 1.700 64.802 63.100 0.004 0.000 0.858 470 P CB 0.059 31.766 31.700 0.011 0.000 0.789 471 D N -1.863 118.539 120.400 0.004 0.000 2.349 471 D HA 0.058 4.720 4.640 0.036 0.000 0.224 471 D C 1.316 177.622 176.300 0.011 0.000 1.029 471 D CA 0.700 54.709 54.000 0.015 0.000 0.879 471 D CB -1.145 39.672 40.800 0.027 0.000 0.906 471 D HN 0.203 nan 8.370 nan 0.000 0.528 472 G N 0.219 109.009 108.800 -0.017 0.000 2.179 472 G HA2 -0.328 3.653 3.960 0.036 0.000 0.257 472 G HA3 -0.328 3.653 3.960 0.036 0.000 0.257 472 G C -0.012 174.868 174.900 -0.033 0.000 1.010 472 G CA 0.539 45.619 45.100 -0.034 0.000 0.736 472 G HN 0.522 nan 8.290 nan 0.000 0.513 473 K N -1.660 118.723 120.400 -0.028 0.000 2.281 473 K HA 0.625 4.966 4.320 0.036 0.000 0.242 473 K C 0.603 177.190 176.600 -0.021 0.000 0.971 473 K CA -1.094 55.217 56.287 0.039 0.000 0.834 473 K CB 1.288 33.847 32.500 0.099 0.000 1.181 473 K HN 0.017 nan 8.250 nan 0.000 0.435 474 Y N 0.616 120.947 120.300 0.052 0.000 2.153 474 Y HA 0.083 4.653 4.550 0.034 0.000 0.289 474 Y C 1.141 177.101 175.900 0.100 0.000 1.119 474 Y CA 1.141 59.273 58.100 0.053 0.000 1.116 474 Y CB 0.502 38.995 38.460 0.055 0.000 1.004 474 Y HN 0.784 nan 8.280 nan 0.000 0.501 475 G N -0.790 108.207 108.800 0.329 0.000 2.326 475 G HA2 0.470 4.452 3.960 0.036 0.000 0.299 475 G HA3 0.470 4.452 3.960 0.036 0.000 0.299 475 G C -1.821 173.345 174.900 0.443 0.000 1.643 475 G CA -0.495 44.821 45.100 0.359 0.000 0.916 475 G HN 0.451 nan 8.290 nan 0.000 0.700 476 A N 1.790 124.793 122.820 0.304 0.000 2.594 476 A HA 0.962 5.303 4.320 0.036 0.000 0.291 476 A C -0.312 176.997 177.584 -0.458 0.000 1.105 476 A CA -0.247 51.775 52.037 -0.024 0.000 0.694 476 A CB 1.775 20.770 19.000 -0.009 0.000 1.291 476 A HN 1.672 nan 8.150 nan 0.000 0.410 477 Q N 0.910 120.118 119.800 -0.987 0.000 2.274 477 Q HA 0.547 4.908 4.340 0.036 0.000 0.260 477 Q C -0.311 175.410 176.000 -0.466 0.000 0.974 477 Q CA -0.855 54.322 55.803 -1.044 0.000 0.876 477 Q CB 1.347 29.086 28.738 -1.665 0.000 1.297 477 Q HN 0.799 nan 8.270 nan 0.000 0.446 478 N N 1.446 119.966 118.700 -0.301 0.000 2.374 478 N HA 0.107 4.868 4.740 0.036 0.000 0.284 478 N C 0.693 176.124 175.510 -0.132 0.000 1.280 478 N CA 0.475 53.433 53.050 -0.153 0.000 0.963 478 N CB -0.624 37.814 38.487 -0.081 0.000 1.141 478 N HN 0.739 nan 8.380 nan 0.000 0.565 479 D N -1.834 118.527 120.400 -0.066 0.000 2.182 479 D HA -0.125 4.536 4.640 0.036 0.000 0.201 479 D C 1.778 178.053 176.300 -0.042 0.000 0.986 479 D CA 2.754 56.729 54.000 -0.042 0.000 0.847 479 D CB -0.890 39.902 40.800 -0.013 0.000 0.942 479 D HN 0.798 nan 8.370 nan 0.000 0.467 480 K N -0.761 119.614 120.400 -0.042 0.000 2.444 480 K HA 0.509 4.850 4.320 0.036 0.000 0.193 480 K C 2.033 178.613 176.600 -0.033 0.000 1.024 480 K CA 1.075 57.346 56.287 -0.026 0.000 1.077 480 K CB -0.629 31.864 32.500 -0.012 0.000 0.833 480 K HN 1.583 nan 8.250 nan 0.000 0.517 481 G N 0.940 109.687 108.800 -0.089 0.000 2.137 481 G HA2 -0.219 3.763 3.960 0.036 0.000 0.237 481 G HA3 -0.219 3.763 3.960 0.036 0.000 0.237 481 G C -0.320 174.521 174.900 -0.098 0.000 1.002 481 G CA 0.169 45.198 45.100 -0.119 0.000 0.702 481 G HN 0.639 nan 8.290 nan 0.000 0.515 482 E N -0.638 119.500 120.200 -0.103 0.000 2.259 482 E HA 0.420 4.791 4.350 0.036 0.000 0.281 482 E C 0.045 176.585 176.600 -0.100 0.000 1.037 482 E CA -0.575 55.816 56.400 -0.016 0.000 0.854 482 E CB 0.705 30.408 29.700 0.005 0.000 1.051 482 E HN 0.407 nan 8.360 nan 0.000 0.409 483 W N 2.593 123.901 121.300 0.013 0.000 2.332 483 W HA 0.198 4.881 4.660 0.039 0.000 0.351 483 W C 0.609 177.137 176.519 0.017 0.000 1.195 483 W CA -0.225 57.129 57.345 0.015 0.000 1.334 483 W CB 0.688 30.151 29.460 0.005 0.000 1.206 483 W HN 0.554 nan 8.180 nan 0.000 0.637 484 N N -0.125 118.753 118.700 0.298 0.000 3.167 484 N HA 0.768 5.530 4.740 0.036 0.000 0.323 484 N C 0.282 175.900 175.510 0.180 0.000 1.478 484 N CA -0.130 53.029 53.050 0.181 0.000 0.753 484 N CB 0.130 38.686 38.487 0.115 0.000 1.721 484 N HN 0.758 nan 8.380 nan 0.000 0.618 485 G N -0.482 108.380 108.800 0.104 0.000 2.601 485 G HA2 -0.308 3.674 3.960 0.036 0.000 0.252 485 G HA3 -0.308 3.674 3.960 0.036 0.000 0.252 485 G C 0.636 175.546 174.900 0.017 0.000 1.294 485 G CA 0.494 45.632 45.100 0.063 0.000 0.912 485 G HN 0.676 nan 8.290 nan 0.000 0.574 486 M N -0.475 119.109 119.600 -0.027 0.000 2.213 486 M HA -0.108 4.393 4.480 0.036 0.000 0.263 486 M C 2.776 179.025 176.300 -0.085 0.000 1.062 486 M CA 1.989 57.243 55.300 -0.076 0.000 1.105 486 M CB -0.523 32.010 32.600 -0.113 0.000 1.385 486 M HN 0.389 nan 8.290 nan 0.000 0.417 487 V N 0.657 120.539 119.914 -0.054 0.000 2.295 487 V HA -0.306 3.835 4.120 0.036 0.000 0.246 487 V C 2.340 178.331 176.094 -0.171 0.000 1.049 487 V CA 2.032 64.223 62.300 -0.181 0.000 1.024 487 V CB -0.826 30.847 31.823 -0.249 0.000 0.648 487 V HN 0.497 nan 8.190 nan 0.000 0.447 488 K N -0.176 120.217 120.400 -0.011 0.000 2.097 488 K HA -0.218 4.124 4.320 0.036 0.000 0.206 488 K C 2.141 178.723 176.600 -0.031 0.000 1.049 488 K CA 1.496 57.797 56.287 0.023 0.000 0.933 488 K CB -0.099 32.467 32.500 0.109 0.000 0.717 488 K HN 0.394 nan 8.250 nan 0.000 0.442 489 E N 0.972 121.143 120.200 -0.048 0.000 2.118 489 E HA -0.192 4.180 4.350 0.036 0.000 0.195 489 E C 2.095 178.630 176.600 -0.108 0.000 0.992 489 E CA 1.058 57.420 56.400 -0.064 0.000 0.804 489 E CB -0.174 29.481 29.700 -0.074 0.000 0.741 489 E HN 0.408 nan 8.360 nan 0.000 0.458 490 L N 0.162 121.285 121.223 -0.166 0.000 2.044 490 L HA -0.078 4.284 4.340 0.036 0.000 0.205 490 L C 2.578 179.297 176.870 -0.252 0.000 1.075 490 L CA 0.672 55.365 54.840 -0.245 0.000 0.747 490 L CB -0.382 41.500 42.059 -0.294 0.000 0.903 490 L HN 0.059 nan 8.230 nan 0.000 0.435 491 I N 0.227 120.681 120.570 -0.193 0.000 2.208 491 I HA -0.300 3.892 4.170 0.036 0.000 0.245 491 I C 1.352 177.489 176.117 0.034 0.000 1.097 491 I CA 1.307 62.538 61.300 -0.115 0.000 1.363 491 I CB -0.314 37.610 38.000 -0.127 0.000 1.051 491 I HN 0.266 nan 8.210 nan 0.000 0.413 492 D N -0.516 119.899 120.400 0.026 0.000 2.328 492 D HA -0.013 4.648 4.640 0.036 0.000 0.226 492 D C 0.294 176.688 176.300 0.157 0.000 1.066 492 D CA 0.318 54.369 54.000 0.086 0.000 0.861 492 D CB -0.296 40.530 40.800 0.045 0.000 0.912 492 D HN 0.317 nan 8.370 nan 0.000 0.521 493 H N -0.163 118.876 119.070 -0.052 0.000 2.713 493 H HA -0.162 4.416 4.556 0.037 0.000 0.311 493 H C 0.930 176.234 175.328 -0.040 0.000 1.175 493 H CA 0.219 56.239 56.048 -0.048 0.000 1.143 493 H CB -0.380 29.361 29.762 -0.036 0.000 1.434 493 H HN 0.182 nan 8.280 nan 0.000 0.418 494 R N -0.354 120.155 120.500 0.015 0.000 2.210 494 R HA 0.342 4.704 4.340 0.036 0.000 0.203 494 R C 1.112 177.393 176.300 -0.033 0.000 1.010 494 R CA 0.964 57.063 56.100 -0.001 0.000 1.008 494 R CB 0.710 31.005 30.300 -0.009 0.000 0.923 494 R HN 0.333 nan 8.270 nan 0.000 0.469 495 A N 0.266 123.040 122.820 -0.076 0.000 2.454 495 A HA 0.439 4.781 4.320 0.036 0.000 0.302 495 A C -0.196 177.299 177.584 -0.148 0.000 1.079 495 A CA -0.722 51.252 52.037 -0.104 0.000 0.731 495 A CB 1.599 20.529 19.000 -0.116 0.000 1.299 495 A HN -0.072 nan 8.150 nan 0.000 0.413 496 D N -0.283 120.018 120.400 -0.165 0.000 2.183 496 D HA 0.140 4.802 4.640 0.036 0.000 0.205 496 D C -0.263 175.893 176.300 -0.240 0.000 0.962 496 D CA 1.484 55.356 54.000 -0.213 0.000 0.849 496 D CB 0.151 40.768 40.800 -0.305 0.000 0.978 496 D HN 0.330 nan 8.370 nan 0.000 0.488 497 L N -0.418 120.666 121.223 -0.232 0.000 2.409 497 L HA 0.545 4.907 4.340 0.036 0.000 0.262 497 L C -0.662 176.107 176.870 -0.169 0.000 0.992 497 L CA -1.088 53.629 54.840 -0.204 0.000 0.817 497 L CB 2.098 44.021 42.059 -0.226 0.000 1.350 497 L HN -0.251 nan 8.230 nan 0.000 0.411 498 A N 1.765 124.499 122.820 -0.143 0.000 2.273 498 A HA 0.810 5.151 4.320 0.036 0.000 0.315 498 A C -0.909 176.633 177.584 -0.071 0.000 1.256 498 A CA -0.540 51.426 52.037 -0.120 0.000 0.851 498 A CB 0.856 19.785 19.000 -0.118 0.000 1.172 498 A HN 0.434 nan 8.150 nan 0.000 0.508 499 V N 2.127 121.980 119.914 -0.101 0.000 2.326 499 V HA 0.786 4.927 4.120 0.036 0.000 0.281 499 V C 0.291 176.327 176.094 -0.096 0.000 1.015 499 V CA 0.457 62.706 62.300 -0.086 0.000 0.823 499 V CB 0.371 32.098 31.823 -0.160 0.000 1.009 499 V HN 1.471 nan 8.190 nan 0.000 0.436 500 A N 6.419 129.227 122.820 -0.020 0.000 2.515 500 A HA 0.810 5.152 4.320 0.036 0.000 0.292 500 A C -3.101 174.408 177.584 -0.125 0.000 1.065 500 A CA -0.970 51.012 52.037 -0.093 0.000 0.641 500 A CB 1.503 20.422 19.000 -0.135 0.000 1.306 500 A HN 0.441 nan 8.150 nan 0.000 0.441 501 P HA 0.301 nan 4.420 nan 0.000 0.241 501 P C -0.861 176.015 177.300 -0.706 0.000 1.760 501 P CA 0.265 62.596 63.100 -1.282 0.000 1.081 501 P CB -0.330 30.250 31.700 -1.867 0.000 1.975 502 L N 2.898 123.992 121.223 -0.214 0.000 2.262 502 L HA 0.344 4.705 4.340 0.036 0.000 0.288 502 L C 0.012 177.009 176.870 0.212 0.000 1.035 502 L CA 0.004 54.929 54.840 0.141 0.000 0.820 502 L CB 0.918 43.128 42.059 0.253 0.000 1.204 502 L HN -0.016 nan 8.230 nan 0.000 0.424 503 T N 6.333 121.000 114.554 0.188 0.000 2.834 503 T HA 0.335 4.707 4.350 0.036 0.000 0.298 503 T C 0.513 175.097 174.700 -0.194 0.000 0.966 503 T CA 0.084 62.226 62.100 0.069 0.000 1.141 503 T CB 0.036 68.929 68.868 0.042 0.000 0.905 503 T HN 0.400 nan 8.240 nan 0.000 0.535 504 I N 4.644 124.894 120.570 -0.532 0.000 2.421 504 I HA 0.209 4.400 4.170 0.036 0.000 0.291 504 I C 1.095 176.954 176.117 -0.430 0.000 1.089 504 I CA -0.084 60.596 61.300 -1.034 0.000 1.354 504 I CB 0.060 37.525 38.000 -0.891 0.000 1.413 504 I HN 0.698 nan 8.210 nan 0.000 0.513 505 T N 1.863 116.287 114.554 -0.218 0.000 2.906 505 T HA 0.249 4.621 4.350 0.036 0.000 0.295 505 T C 0.644 175.423 174.700 0.131 0.000 1.075 505 T CA -0.691 61.422 62.100 0.022 0.000 1.005 505 T CB 1.384 70.319 68.868 0.112 0.000 1.136 505 T HN 0.498 nan 8.240 nan 0.000 0.498 506 Y N 2.417 122.738 120.300 0.037 0.000 2.081 506 Y HA -0.147 4.424 4.550 0.034 0.000 0.280 506 Y C 2.016 177.982 175.900 0.110 0.000 1.163 506 Y CA 2.112 60.246 58.100 0.058 0.000 1.135 506 Y CB -0.795 37.684 38.460 0.031 0.000 0.970 506 Y HN 0.449 nan 8.280 nan 0.000 0.498 507 V N 0.900 120.886 119.914 0.120 0.000 2.515 507 V HA -0.266 3.876 4.120 0.036 0.000 0.250 507 V C 2.355 178.539 176.094 0.150 0.000 1.058 507 V CA 2.251 64.606 62.300 0.091 0.000 1.064 507 V CB -0.642 31.357 31.823 0.294 0.000 0.675 507 V HN 0.358 nan 8.190 nan 0.000 0.461 508 R N -0.012 120.591 120.500 0.172 0.000 2.093 508 R HA -0.119 4.243 4.340 0.036 0.000 0.224 508 R C 2.342 178.639 176.300 -0.007 0.000 1.101 508 R CA 1.196 57.306 56.100 0.016 0.000 0.979 508 R CB -0.239 30.196 30.300 0.225 0.000 0.877 508 R HN 0.429 nan 8.270 nan 0.000 0.441 509 E N 1.383 121.671 120.200 0.146 0.000 2.265 509 E HA -0.148 4.223 4.350 0.036 0.000 0.196 509 E C 1.236 177.806 176.600 -0.050 0.000 0.996 509 E CA 1.328 57.802 56.400 0.124 0.000 0.832 509 E CB 0.110 29.905 29.700 0.157 0.000 0.756 509 E HN 0.140 nan 8.360 nan 0.000 0.491 510 K N -0.574 119.746 120.400 -0.133 0.000 2.288 510 K HA -0.052 4.289 4.320 0.036 0.000 0.201 510 K C 1.700 178.226 176.600 -0.123 0.000 1.048 510 K CA 1.295 57.496 56.287 -0.144 0.000 0.956 510 K CB 0.308 32.690 32.500 -0.198 0.000 0.746 510 K HN 0.247 nan 8.250 nan 0.000 0.461 511 V N -1.931 117.870 119.914 -0.190 0.000 3.612 511 V HA 0.268 4.409 4.120 0.036 0.000 0.268 511 V C 0.613 176.520 176.094 -0.310 0.000 1.365 511 V CA -0.409 61.739 62.300 -0.252 0.000 1.044 511 V CB -0.324 31.267 31.823 -0.387 0.000 0.820 511 V HN 0.147 nan 8.190 nan 0.000 0.444 512 I N -2.799 117.563 120.570 -0.345 0.000 3.239 512 I HA 0.756 4.947 4.170 0.036 0.000 0.314 512 I C -1.565 174.370 176.117 -0.304 0.000 1.126 512 I CA -0.800 60.273 61.300 -0.378 0.000 0.973 512 I CB 2.220 39.885 38.000 -0.559 0.000 1.252 512 I HN -0.227 nan 8.210 nan 0.000 0.463 513 D N 2.518 122.753 120.400 -0.276 0.000 2.392 513 D HA 0.443 5.105 4.640 0.036 0.000 0.228 513 D C -1.054 175.145 176.300 -0.169 0.000 1.074 513 D CA 0.154 54.063 54.000 -0.151 0.000 0.838 513 D CB 1.195 41.946 40.800 -0.082 0.000 1.067 513 D HN 0.257 nan 8.370 nan 0.000 0.511 514 F N 1.144 121.072 119.950 -0.036 0.000 2.384 514 F HA 0.166 4.711 4.527 0.031 0.000 0.338 514 F C 1.648 177.458 175.800 0.017 0.000 1.103 514 F CA -0.630 57.365 58.000 -0.009 0.000 1.157 514 F CB 0.904 39.899 39.000 -0.008 0.000 1.167 514 F HN 0.127 nan 8.300 nan 0.000 0.529 515 S N 2.566 118.428 115.700 0.270 0.000 2.596 515 S HA 0.225 4.717 4.470 0.036 0.000 0.260 515 S C -0.007 174.698 174.600 0.175 0.000 1.336 515 S CA -0.943 57.376 58.200 0.198 0.000 0.993 515 S CB 0.403 63.728 63.200 0.208 0.000 0.923 515 S HN 0.572 nan 8.310 nan 0.000 0.567 516 K N 1.601 122.078 120.400 0.127 0.000 2.336 516 K HA 0.190 4.532 4.320 0.036 0.000 0.262 516 K C -2.241 174.414 176.600 0.092 0.000 0.992 516 K CA -1.222 55.115 56.287 0.084 0.000 0.927 516 K CB -0.188 32.354 32.500 0.070 0.000 0.956 516 K HN 0.545 nan 8.250 nan 0.000 0.495 517 P HA -0.033 nan 4.420 nan 0.000 0.271 517 P C -0.326 177.005 177.300 0.051 0.000 1.216 517 P CA 0.169 63.227 63.100 -0.070 0.000 0.776 517 P CB 0.217 31.825 31.700 -0.153 0.000 0.881 518 F N 0.417 120.432 119.950 0.109 0.000 2.721 518 F HA 0.543 5.083 4.527 0.021 0.000 0.301 518 F C 0.512 176.401 175.800 0.148 0.000 1.096 518 F CA -0.424 57.667 58.000 0.152 0.000 1.308 518 F CB 0.396 39.530 39.000 0.223 0.000 1.086 518 F HN 0.106 nan 8.300 nan 0.000 0.587 519 M N 1.354 120.853 119.600 -0.169 0.000 2.490 519 M HA 0.383 4.885 4.480 0.036 0.000 0.286 519 M C -1.485 174.608 176.300 -0.346 0.000 1.185 519 M CA -0.403 54.809 55.300 -0.146 0.000 0.912 519 M CB 2.301 34.887 32.600 -0.024 0.000 1.744 519 M HN 0.150 nan 8.290 nan 0.000 0.494 520 T N 2.451 116.828 114.554 -0.294 0.000 2.932 520 T HA 0.926 5.297 4.350 0.036 0.000 0.289 520 T C -0.845 173.640 174.700 -0.359 0.000 1.039 520 T CA -0.755 61.139 62.100 -0.344 0.000 1.024 520 T CB 1.756 70.490 68.868 -0.222 0.000 1.090 520 T HN 0.814 nan 8.240 nan 0.000 0.496 521 L N -2.050 118.950 121.223 -0.372 0.000 2.999 521 L HA 0.967 5.329 4.340 0.036 0.000 0.274 521 L C -0.666 176.047 176.870 -0.262 0.000 1.044 521 L CA -0.878 53.777 54.840 -0.309 0.000 0.943 521 L CB 1.061 42.883 42.059 -0.395 0.000 1.522 521 L HN 1.181 nan 8.230 nan 0.000 0.400 522 G N 0.029 108.707 108.800 -0.204 0.000 2.690 522 G HA2 0.651 4.633 3.960 0.036 0.000 0.293 522 G HA3 0.651 4.633 3.960 0.036 0.000 0.293 522 G C -1.122 173.657 174.900 -0.201 0.000 1.399 522 G CA -0.834 44.136 45.100 -0.216 0.000 0.890 522 G HN 0.629 nan 8.290 nan 0.000 0.485 523 I N 1.294 121.692 120.570 -0.287 0.000 2.648 523 I HA 0.333 4.525 4.170 0.036 0.000 0.284 523 I C 0.888 176.893 176.117 -0.186 0.000 1.153 523 I CA 0.660 61.801 61.300 -0.264 0.000 1.426 523 I CB 1.298 39.015 38.000 -0.473 0.000 1.381 523 I HN 0.445 nan 8.210 nan 0.000 0.571 524 S N 5.788 121.433 115.700 -0.092 0.000 2.880 524 S HA 0.690 5.181 4.470 0.036 0.000 0.308 524 S C -0.928 173.664 174.600 -0.014 0.000 1.195 524 S CA -0.683 57.487 58.200 -0.051 0.000 0.866 524 S CB 1.118 64.300 63.200 -0.029 0.000 1.254 524 S HN 0.386 nan 8.310 nan 0.000 0.571 525 I N 2.148 122.717 120.570 -0.002 0.000 2.433 525 I HA 0.489 4.680 4.170 0.036 0.000 0.292 525 I C -1.137 175.007 176.117 0.045 0.000 1.001 525 I CA -0.692 60.609 61.300 0.002 0.000 1.119 525 I CB 1.796 39.776 38.000 -0.034 0.000 1.289 525 I HN 0.409 nan 8.210 nan 0.000 0.438 526 L N 7.814 129.080 121.223 0.072 0.000 2.282 526 L HA 0.550 4.911 4.340 0.036 0.000 0.288 526 L C -1.298 175.690 176.870 0.196 0.000 1.033 526 L CA 0.056 54.964 54.840 0.114 0.000 0.807 526 L CB 0.841 42.971 42.059 0.117 0.000 1.209 526 L HN 0.485 nan 8.230 nan 0.000 0.423 527 Y N 3.739 124.049 120.300 0.016 0.000 2.728 527 Y HA 0.578 5.149 4.550 0.035 0.000 0.330 527 Y C -0.262 175.657 175.900 0.031 0.000 1.234 527 Y CA -1.265 56.847 58.100 0.020 0.000 1.070 527 Y CB 1.366 39.823 38.460 -0.003 0.000 1.300 527 Y HN 0.577 nan 8.280 nan 0.000 0.467 528 R N 1.607 121.561 120.500 -0.910 0.000 2.649 528 R HA 0.354 4.715 4.340 0.036 0.000 0.270 528 R C -0.508 175.625 176.300 -0.279 0.000 1.105 528 R CA -0.638 55.126 56.100 -0.560 0.000 1.193 528 R CB 0.634 30.547 30.300 -0.645 0.000 1.120 528 R HN 0.568 nan 8.270 nan 0.000 0.561 653 I N 1.862 122.432 120.570 0.001 0.000 2.587 653 I HA 0.044 4.235 4.170 0.036 0.000 0.284 653 I C 0.942 177.051 176.117 -0.012 0.000 1.134 653 I CA 0.678 61.960 61.300 -0.030 0.000 1.410 653 I CB 0.654 38.605 38.000 -0.081 0.000 1.392 653 I HN -0.037 nan 8.210 nan 0.000 0.545 654 D N 3.271 123.660 120.400 -0.019 0.000 2.500 654 D HA 0.114 4.775 4.640 0.036 0.000 0.217 654 D C -0.111 176.182 176.300 -0.012 0.000 1.159 654 D CA 0.162 54.158 54.000 -0.007 0.000 0.828 654 D CB 0.639 41.437 40.800 -0.003 0.000 1.039 654 D HN 0.608 nan 8.370 nan 0.000 0.512 655 S N -1.995 113.688 115.700 -0.027 0.000 2.615 655 S HA 0.595 5.086 4.470 0.036 0.000 0.268 655 S C 0.927 175.504 174.600 -0.039 0.000 1.146 655 S CA -0.300 57.889 58.200 -0.018 0.000 0.818 655 S CB 0.812 64.009 63.200 -0.005 0.000 1.111 655 S HN -0.085 nan 8.310 nan 0.000 0.465 656 A N 0.970 123.794 122.820 0.006 0.000 1.908 656 A HA -0.058 4.283 4.320 0.036 0.000 0.218 656 A C 1.632 179.201 177.584 -0.025 0.000 1.181 656 A CA 2.231 54.277 52.037 0.015 0.000 0.627 656 A CB -1.376 17.769 19.000 0.242 0.000 0.818 656 A HN 0.842 nan 8.150 nan 0.000 0.445 657 D N 0.367 120.765 120.400 -0.003 0.000 2.116 657 D HA -0.154 4.507 4.640 0.036 0.000 0.193 657 D C 1.443 177.705 176.300 -0.064 0.000 0.998 657 D CA 1.638 55.616 54.000 -0.036 0.000 0.836 657 D CB -0.425 40.356 40.800 -0.032 0.000 0.951 657 D HN 0.407 nan 8.370 nan 0.000 0.449 658 D N -0.154 120.206 120.400 -0.067 0.000 2.097 658 D HA -0.121 4.541 4.640 0.036 0.000 0.195 658 D C 2.149 178.374 176.300 -0.125 0.000 0.989 658 D CA 0.319 54.273 54.000 -0.077 0.000 0.827 658 D CB -0.421 40.341 40.800 -0.064 0.000 0.966 658 D HN 0.125 nan 8.370 nan 0.000 0.456 659 L N 0.890 122.001 121.223 -0.187 0.000 2.046 659 L HA -0.078 4.284 4.340 0.036 0.000 0.208 659 L C 2.088 178.743 176.870 -0.360 0.000 1.077 659 L CA 1.819 56.471 54.840 -0.314 0.000 0.747 659 L CB -0.749 41.041 42.059 -0.449 0.000 0.896 659 L HN -0.016 nan 8.230 nan 0.000 0.432 660 A N -0.984 121.647 122.820 -0.316 0.000 1.969 660 A HA -0.219 4.122 4.320 0.036 0.000 0.218 660 A C 2.452 179.981 177.584 -0.091 0.000 1.169 660 A CA 1.806 53.719 52.037 -0.206 0.000 0.635 660 A CB -0.526 18.417 19.000 -0.095 0.000 0.810 660 A HN 0.504 nan 8.150 nan 0.000 0.445 661 K N -0.093 120.258 120.400 -0.082 0.000 2.076 661 K HA -0.093 4.249 4.320 0.036 0.000 0.204 661 K C 0.913 177.488 176.600 -0.040 0.000 1.051 661 K CA 0.867 57.127 56.287 -0.045 0.000 0.949 661 K CB -0.134 32.342 32.500 -0.040 0.000 0.726 661 K HN 0.713 nan 8.250 nan 0.000 0.443 662 Q N 0.053 119.817 119.800 -0.060 0.000 2.443 662 Q HA 0.036 4.397 4.340 0.036 0.000 0.232 662 Q C 0.120 176.098 176.000 -0.037 0.000 1.026 662 Q CA 0.457 56.232 55.803 -0.046 0.000 0.924 662 Q CB 0.843 29.546 28.738 -0.059 0.000 1.256 662 Q HN 0.112 nan 8.270 nan 0.000 0.519 663 T N -3.256 111.292 114.554 -0.011 0.000 3.231 663 T HA 0.355 4.727 4.350 0.036 0.000 0.292 663 T C 0.391 175.109 174.700 0.029 0.000 1.001 663 T CA -0.494 61.617 62.100 0.018 0.000 0.920 663 T CB 0.082 68.972 68.868 0.036 0.000 1.140 663 T HN 0.581 nan 8.240 nan 0.000 0.525 664 K N 1.300 121.706 120.400 0.010 0.000 2.168 664 K HA 0.373 4.715 4.320 0.036 0.000 0.201 664 K C 0.914 177.533 176.600 0.032 0.000 1.049 664 K CA 0.441 56.743 56.287 0.024 0.000 0.974 664 K CB 0.259 32.769 32.500 0.018 0.000 0.792 664 K HN 0.588 nan 8.250 nan 0.000 0.463 665 I N -0.859 119.705 120.570 -0.010 0.000 2.493 665 I HA 0.349 4.541 4.170 0.036 0.000 0.298 665 I C -0.362 175.763 176.117 0.014 0.000 0.998 665 I CA -0.927 60.366 61.300 -0.013 0.000 1.137 665 I CB 1.944 39.844 38.000 -0.166 0.000 1.310 665 I HN -0.039 nan 8.210 nan 0.000 0.445 666 E N 4.259 124.522 120.200 0.106 0.000 2.345 666 E HA 0.427 4.798 4.350 0.036 0.000 0.259 666 E C -1.639 174.966 176.600 0.008 0.000 1.117 666 E CA -0.430 56.074 56.400 0.173 0.000 0.913 666 E CB 1.045 30.947 29.700 0.336 0.000 1.057 666 E HN 0.685 nan 8.360 nan 0.000 0.432 667 Y N -1.195 119.093 120.300 -0.020 0.000 2.656 667 Y HA 0.731 5.302 4.550 0.036 0.000 0.334 667 Y C -0.255 175.573 175.900 -0.121 0.000 1.179 667 Y CA -0.434 57.403 58.100 -0.439 0.000 1.050 667 Y CB 1.168 39.368 38.460 -0.433 0.000 1.308 667 Y HN 0.655 nan 8.280 nan 0.000 0.456 668 G N 0.023 108.806 108.800 -0.028 0.000 2.364 668 G HA2 0.738 4.720 3.960 0.036 0.000 0.286 668 G HA3 0.738 4.720 3.960 0.036 0.000 0.286 668 G C -1.963 173.043 174.900 0.178 0.000 1.241 668 G CA -0.272 44.940 45.100 0.185 0.000 0.887 668 G HN 1.588 nan 8.290 nan 0.000 0.484 669 A N -1.537 121.435 122.820 0.254 0.000 2.602 669 A HA 0.772 5.113 4.320 0.036 0.000 0.290 669 A C -0.819 176.904 177.584 0.230 0.000 1.114 669 A CA -0.338 51.837 52.037 0.230 0.000 0.683 669 A CB 1.097 20.244 19.000 0.246 0.000 1.281 669 A HN 1.644 nan 8.150 nan 0.000 0.416 670 V N 1.809 121.837 119.914 0.189 0.000 2.585 670 V HA 0.155 4.296 4.120 0.036 0.000 0.296 670 V C 1.139 177.339 176.094 0.177 0.000 1.035 670 V CA 0.120 62.522 62.300 0.169 0.000 1.084 670 V CB 0.607 32.515 31.823 0.141 0.000 0.953 670 V HN 0.847 nan 8.190 nan 0.000 0.483 671 R N 4.179 124.780 120.500 0.168 0.000 2.489 671 R HA 0.047 4.408 4.340 0.036 0.000 0.287 671 R C 0.070 176.471 176.300 0.169 0.000 1.053 671 R CA 0.088 56.289 56.100 0.168 0.000 1.036 671 R CB -0.038 30.343 30.300 0.134 0.000 0.966 671 R HN 0.887 nan 8.270 nan 0.000 0.432 672 D N 1.353 121.853 120.400 0.167 0.000 2.907 672 D HA -0.139 4.522 4.640 0.036 0.000 0.226 672 D C -0.148 176.267 176.300 0.192 0.000 1.141 672 D CA 1.586 55.679 54.000 0.156 0.000 0.779 672 D CB -1.197 39.687 40.800 0.140 0.000 1.095 672 D HN 0.775 nan 8.370 nan 0.000 0.430 673 G N -0.894 108.004 108.800 0.164 0.000 2.820 673 G HA2 0.500 4.481 3.960 0.036 0.000 0.291 673 G HA3 0.500 4.481 3.960 0.036 0.000 0.291 673 G C 1.062 176.020 174.900 0.097 0.000 1.323 673 G CA 0.165 45.334 45.100 0.115 0.000 1.055 673 G HN 0.138 nan 8.290 nan 0.000 0.520 674 S N -1.393 114.337 115.700 0.050 0.000 2.428 674 S HA -0.100 4.391 4.470 0.036 0.000 0.230 674 S C 2.012 176.658 174.600 0.077 0.000 1.014 674 S CA 1.962 60.205 58.200 0.071 0.000 0.957 674 S CB -0.450 62.778 63.200 0.046 0.000 0.784 674 S HN 0.436 nan 8.310 nan 0.000 0.499 675 T N 2.539 117.133 114.554 0.067 0.000 2.737 675 T HA 0.026 4.397 4.350 0.036 0.000 0.265 675 T C 1.729 176.621 174.700 0.321 0.000 1.038 675 T CA 1.457 63.642 62.100 0.142 0.000 1.144 675 T CB -0.419 68.524 68.868 0.125 0.000 0.866 675 T HN 0.406 nan 8.240 nan 0.000 0.434 676 M N 1.042 120.799 119.600 0.262 0.000 2.080 676 M HA -0.178 4.323 4.480 0.036 0.000 0.260 676 M C 2.155 178.490 176.300 0.059 0.000 1.068 676 M CA 1.735 57.201 55.300 0.277 0.000 1.109 676 M CB -0.582 32.161 32.600 0.239 0.000 1.342 676 M HN 0.201 nan 8.290 nan 0.000 0.405 677 T N 0.441 115.006 114.554 0.018 0.000 2.833 677 T HA -0.166 4.205 4.350 0.036 0.000 0.269 677 T C 1.303 175.936 174.700 -0.111 0.000 1.054 677 T CA 1.515 63.556 62.100 -0.098 0.000 1.135 677 T CB -0.577 68.287 68.868 -0.006 0.000 0.869 677 T HN 0.518 nan 8.240 nan 0.000 0.466 678 F N 1.258 121.107 119.950 -0.169 0.000 2.095 678 F HA -0.131 4.417 4.527 0.035 0.000 0.298 678 F C 1.671 177.241 175.800 -0.382 0.000 1.104 678 F CA 1.354 59.176 58.000 -0.296 0.000 1.232 678 F CB -0.458 38.294 39.000 -0.413 0.000 0.987 678 F HN 0.096 nan 8.300 nan 0.000 0.475 679 F N 0.809 120.751 119.950 -0.014 0.000 2.146 679 F HA -0.087 4.462 4.527 0.037 0.000 0.298 679 F C 2.517 178.064 175.800 -0.421 0.000 1.096 679 F CA 1.775 59.743 58.000 -0.053 0.000 1.275 679 F CB -0.888 38.299 39.000 0.313 0.000 1.008 679 F HN -0.106 nan 8.300 nan 0.000 0.480 680 K N 0.327 120.228 120.400 -0.831 0.000 2.103 680 K HA -0.165 4.176 4.320 0.036 0.000 0.207 680 K C 1.700 177.915 176.600 -0.642 0.000 1.048 680 K CA 1.245 56.641 56.287 -1.485 0.000 0.930 680 K CB 0.080 31.742 32.500 -1.397 0.000 0.716 680 K HN 0.010 nan 8.250 nan 0.000 0.444 681 K N 0.369 120.507 120.400 -0.438 0.000 2.379 681 K HA 0.075 4.417 4.320 0.036 0.000 0.194 681 K C 0.570 177.001 176.600 -0.281 0.000 1.031 681 K CA 0.040 56.154 56.287 -0.289 0.000 1.037 681 K CB 0.607 32.970 32.500 -0.229 0.000 0.824 681 K HN -0.005 nan 8.250 nan 0.000 0.516 682 S N 1.257 116.744 115.700 -0.355 0.000 2.560 682 S HA 0.060 4.551 4.470 0.036 0.000 0.284 682 S C 0.704 175.224 174.600 -0.133 0.000 1.327 682 S CA 0.128 58.132 58.200 -0.327 0.000 1.055 682 S CB 0.582 63.573 63.200 -0.348 0.000 0.868 682 S HN 0.129 nan 8.310 nan 0.000 0.506 683 K N 3.028 123.358 120.400 -0.118 0.000 2.373 683 K HA 0.287 4.628 4.320 0.036 0.000 0.202 683 K C -0.394 176.174 176.600 -0.054 0.000 1.025 683 K CA -0.188 56.061 56.287 -0.064 0.000 1.115 683 K CB 0.337 32.797 32.500 -0.068 0.000 0.858 683 K HN 0.494 nan 8.250 nan 0.000 0.525 684 I N 2.081 122.615 120.570 -0.060 0.000 2.371 684 I HA -0.035 4.157 4.170 0.036 0.000 0.290 684 I C 1.843 177.896 176.117 -0.107 0.000 1.028 684 I CA 0.347 61.579 61.300 -0.113 0.000 1.345 684 I CB 1.147 39.028 38.000 -0.199 0.000 1.407 684 I HN 0.143 nan 8.210 nan 0.000 0.501 685 S N 4.446 120.085 115.700 -0.102 0.000 2.368 685 S HA -0.241 4.250 4.470 0.036 0.000 0.226 685 S C 1.692 176.271 174.600 -0.035 0.000 1.044 685 S CA 2.137 60.308 58.200 -0.048 0.000 1.062 685 S CB -0.642 62.529 63.200 -0.047 0.000 0.931 685 S HN 0.721 nan 8.310 nan 0.000 0.440 686 T N 1.200 115.668 114.554 -0.144 0.000 2.699 686 T HA -0.086 4.286 4.350 0.036 0.000 0.268 686 T C 1.531 176.313 174.700 0.136 0.000 1.036 686 T CA 1.879 63.925 62.100 -0.090 0.000 1.147 686 T CB -0.582 68.147 68.868 -0.231 0.000 0.862 686 T HN 0.587 nan 8.240 nan 0.000 0.446 687 Y N 1.428 121.843 120.300 0.192 0.000 2.337 687 Y HA 0.125 4.696 4.550 0.036 0.000 0.293 687 Y C 2.371 178.494 175.900 0.371 0.000 1.123 687 Y CA -0.350 57.965 58.100 0.359 0.000 1.201 687 Y CB -0.785 37.791 38.460 0.193 0.000 1.011 687 Y HN 0.366 nan 8.280 nan 0.000 0.545 688 E N 0.540 120.940 120.200 0.333 0.000 2.077 688 E HA -0.231 4.140 4.350 0.036 0.000 0.193 688 E C 2.133 178.923 176.600 0.317 0.000 0.989 688 E CA 1.326 57.905 56.400 0.298 0.000 0.800 688 E CB -0.098 29.701 29.700 0.165 0.000 0.746 688 E HN 0.381 nan 8.360 nan 0.000 0.452 689 K N 0.757 121.304 120.400 0.246 0.000 2.026 689 K HA -0.157 4.184 4.320 0.036 0.000 0.208 689 K C 2.157 178.935 176.600 0.297 0.000 1.048 689 K CA 1.323 57.740 56.287 0.217 0.000 0.929 689 K CB -0.021 32.569 32.500 0.150 0.000 0.713 689 K HN 0.052 nan 8.250 nan 0.000 0.439 690 M N -0.235 119.583 119.600 0.362 0.000 2.108 690 M HA -0.215 4.286 4.480 0.036 0.000 0.261 690 M C 2.114 178.671 176.300 0.428 0.000 1.066 690 M CA 1.719 57.270 55.300 0.418 0.000 1.107 690 M CB -0.501 32.265 32.600 0.277 0.000 1.356 690 M HN 0.437 nan 8.290 nan 0.000 0.406 691 W N 1.136 122.613 121.300 0.295 0.000 2.358 691 W HA -0.225 4.457 4.660 0.037 0.000 0.303 691 W C 2.237 178.858 176.519 0.171 0.000 1.208 691 W CA 1.618 59.105 57.345 0.238 0.000 1.274 691 W CB -0.160 29.455 29.460 0.258 0.000 1.138 691 W HN 0.242 nan 8.180 nan 0.000 0.515 692 A N 0.300 123.133 122.820 0.022 0.000 1.940 692 A HA -0.255 4.086 4.320 0.036 0.000 0.219 692 A C 1.838 179.325 177.584 -0.162 0.000 1.176 692 A CA 1.669 53.625 52.037 -0.136 0.000 0.631 692 A CB -1.538 17.482 19.000 0.033 0.000 0.814 692 A HN 0.469 nan 8.150 nan 0.000 0.446 693 F N 0.204 120.061 119.950 -0.156 0.000 2.075 693 F HA -0.188 4.361 4.527 0.035 0.000 0.297 693 F C 2.361 177.963 175.800 -0.329 0.000 1.113 693 F CA 2.216 60.089 58.000 -0.212 0.000 1.218 693 F CB -0.262 38.629 39.000 -0.181 0.000 0.984 693 F HN 0.153 nan 8.300 nan 0.000 0.472 694 M N -0.709 118.808 119.600 -0.140 0.000 2.108 694 M HA -0.242 4.260 4.480 0.036 0.000 0.261 694 M C 2.538 178.540 176.300 -0.495 0.000 1.066 694 M CA 1.924 57.063 55.300 -0.269 0.000 1.107 694 M CB -0.744 31.792 32.600 -0.107 0.000 1.356 694 M HN 0.264 nan 8.290 nan 0.000 0.406 695 S N 0.278 115.511 115.700 -0.778 0.000 2.368 695 S HA -0.132 4.359 4.470 0.036 0.000 0.225 695 S C 1.982 176.321 174.600 -0.436 0.000 1.030 695 S CA 1.807 59.566 58.200 -0.734 0.000 0.999 695 S CB -0.289 62.338 63.200 -0.955 0.000 0.844 695 S HN 0.625 nan 8.310 nan 0.000 0.459 696 S N 0.121 115.567 115.700 -0.423 0.000 2.474 696 S HA 0.085 4.576 4.470 0.036 0.000 0.235 696 S C 1.333 175.720 174.600 -0.356 0.000 0.997 696 S CA 0.478 58.473 58.200 -0.342 0.000 0.949 696 S CB -0.212 62.794 63.200 -0.323 0.000 0.766 696 S HN 0.460 nan 8.310 nan 0.000 0.517 697 R N 0.787 121.027 120.500 -0.434 0.000 2.662 697 R HA 0.271 4.633 4.340 0.036 0.000 0.396 697 R C 1.431 177.583 176.300 -0.246 0.000 1.096 697 R CA 0.239 56.116 56.100 -0.371 0.000 1.081 697 R CB 0.174 30.147 30.300 -0.545 0.000 1.382 697 R HN 0.603 nan 8.270 nan 0.000 0.580 698 Q N 0.774 120.446 119.800 -0.214 0.000 2.152 698 Q HA -0.298 4.064 4.340 0.036 0.000 0.206 698 Q C 1.567 177.519 176.000 -0.080 0.000 0.985 698 Q CA 1.901 57.621 55.803 -0.139 0.000 0.863 698 Q CB -0.333 28.332 28.738 -0.121 0.000 0.904 698 Q HN 0.326 nan 8.270 nan 0.000 0.422 699 Q N 0.756 120.505 119.800 -0.086 0.000 2.181 699 Q HA -0.164 4.198 4.340 0.036 0.000 0.205 699 Q C 1.371 177.335 176.000 -0.060 0.000 0.980 699 Q CA 2.357 58.124 55.803 -0.061 0.000 0.862 699 Q CB -0.669 28.031 28.738 -0.064 0.000 0.905 699 Q HN 0.696 nan 8.270 nan 0.000 0.429 700 T N -3.639 110.868 114.554 -0.078 0.000 2.987 700 T HA 0.511 4.882 4.350 0.036 0.000 0.248 700 T C 2.019 176.676 174.700 -0.073 0.000 0.997 700 T CA 0.393 62.438 62.100 -0.090 0.000 1.013 700 T CB -0.139 68.673 68.868 -0.094 0.000 1.077 700 T HN 0.295 nan 8.240 nan 0.000 0.483 701 A N 1.684 124.494 122.820 -0.017 0.000 1.930 701 A HA 0.382 4.723 4.320 0.036 0.000 0.217 701 A C 1.131 178.821 177.584 0.177 0.000 1.175 701 A CA 0.536 52.654 52.037 0.134 0.000 0.627 701 A CB -0.703 18.299 19.000 0.004 0.000 0.815 701 A HN 0.553 nan 8.150 nan 0.000 0.443 702 L N 1.740 123.014 121.223 0.084 0.000 2.257 702 L HA 0.385 4.747 4.340 0.036 0.000 0.290 702 L C -0.171 176.751 176.870 0.086 0.000 1.044 702 L CA -0.862 54.053 54.840 0.124 0.000 0.810 702 L CB 1.258 43.389 42.059 0.121 0.000 1.193 702 L HN 0.246 nan 8.230 nan 0.000 0.425 703 V N 0.927 120.907 119.914 0.111 0.000 2.837 703 V HA 0.414 4.556 4.120 0.036 0.000 0.310 703 V C 1.202 177.347 176.094 0.085 0.000 1.059 703 V CA -0.731 61.607 62.300 0.063 0.000 1.004 703 V CB 1.803 33.656 31.823 0.050 0.000 1.045 703 V HN 0.806 nan 8.190 nan 0.000 0.465 704 R N 1.867 122.405 120.500 0.062 0.000 2.096 704 R HA -0.049 4.312 4.340 0.036 0.000 0.235 704 R C 0.322 176.683 176.300 0.101 0.000 1.127 704 R CA 1.969 58.113 56.100 0.074 0.000 0.968 704 R CB 0.042 30.374 30.300 0.053 0.000 0.861 704 R HN 1.079 nan 8.270 nan 0.000 0.440 705 N N -3.619 115.144 118.700 0.106 0.000 3.116 705 N HA -0.039 4.722 4.740 0.036 0.000 0.244 705 N C 0.064 175.651 175.510 0.129 0.000 1.485 705 N CA -0.123 53.005 53.050 0.131 0.000 0.884 705 N CB 0.798 39.352 38.487 0.112 0.000 1.415 705 N HN -0.139 nan 8.380 nan 0.000 0.524 706 S N -1.368 114.418 115.700 0.143 0.000 2.402 706 S HA -0.184 4.308 4.470 0.036 0.000 0.229 706 S C 1.157 175.830 174.600 0.121 0.000 1.021 706 S CA 1.644 59.926 58.200 0.137 0.000 0.974 706 S CB -0.607 62.677 63.200 0.139 0.000 0.800 706 S HN 0.667 nan 8.310 nan 0.000 0.484 707 D N 1.651 122.114 120.400 0.105 0.000 2.104 707 D HA -0.145 4.516 4.640 0.036 0.000 0.194 707 D C 2.061 178.407 176.300 0.077 0.000 0.994 707 D CA 1.636 55.689 54.000 0.090 0.000 0.830 707 D CB -0.260 40.588 40.800 0.081 0.000 0.959 707 D HN 0.612 nan 8.370 nan 0.000 0.452 708 E N -0.490 119.750 120.200 0.067 0.000 2.106 708 E HA -0.070 4.301 4.350 0.036 0.000 0.192 708 E C 2.192 178.814 176.600 0.037 0.000 0.984 708 E CA 0.816 57.240 56.400 0.039 0.000 0.806 708 E CB -0.245 29.470 29.700 0.025 0.000 0.750 708 E HN 0.418 nan 8.360 nan 0.000 0.458 709 G N 1.638 110.490 108.800 0.086 0.000 2.421 709 G HA2 -0.248 3.733 3.960 0.036 0.000 0.216 709 G HA3 -0.248 3.733 3.960 0.036 0.000 0.216 709 G C 1.622 176.634 174.900 0.188 0.000 1.171 709 G CA 0.615 45.809 45.100 0.156 0.000 0.775 709 G HN 0.113 nan 8.290 nan 0.000 0.543 710 I N 0.093 120.752 120.570 0.149 0.000 2.226 710 I HA -0.193 3.998 4.170 0.036 0.000 0.245 710 I C 3.024 179.205 176.117 0.107 0.000 1.100 710 I CA 1.042 62.424 61.300 0.136 0.000 1.374 710 I CB -0.235 37.833 38.000 0.113 0.000 1.057 710 I HN 0.199 nan 8.210 nan 0.000 0.413 711 Q N 0.183 120.029 119.800 0.076 0.000 2.124 711 Q HA -0.264 4.097 4.340 0.036 0.000 0.202 711 Q C 2.332 178.359 176.000 0.046 0.000 0.977 711 Q CA 1.460 57.293 55.803 0.050 0.000 0.850 711 Q CB -0.137 28.620 28.738 0.032 0.000 0.901 711 Q HN 0.277 nan 8.270 nan 0.000 0.429 712 R N 0.208 120.726 120.500 0.030 0.000 2.096 712 R HA -0.104 4.258 4.340 0.036 0.000 0.235 712 R C 2.041 178.439 176.300 0.163 0.000 1.127 712 R CA 1.054 57.145 56.100 -0.015 0.000 0.968 712 R CB -0.519 29.591 30.300 -0.317 0.000 0.861 712 R HN 0.057 nan 8.270 nan 0.000 0.440 713 V N 0.633 120.715 119.914 0.280 0.000 2.343 713 V HA -0.240 3.901 4.120 0.036 0.000 0.247 713 V C 2.233 178.399 176.094 0.120 0.000 1.051 713 V CA 1.903 64.382 62.300 0.298 0.000 1.036 713 V CB -0.431 31.544 31.823 0.253 0.000 0.654 713 V HN 0.304 nan 8.190 nan 0.000 0.451 714 L N 0.286 121.553 121.223 0.073 0.000 2.156 714 L HA -0.100 4.261 4.340 0.036 0.000 0.208 714 L C 2.487 179.371 176.870 0.023 0.000 1.095 714 L CA 1.925 56.777 54.840 0.020 0.000 0.770 714 L CB -0.634 41.437 42.059 0.020 0.000 0.914 714 L HN 0.597 nan 8.230 nan 0.000 0.439 715 T N -5.594 108.987 114.554 0.045 0.000 2.990 715 T HA 0.097 4.469 4.350 0.036 0.000 0.250 715 T C 0.756 175.489 174.700 0.054 0.000 1.041 715 T CA 0.386 62.508 62.100 0.037 0.000 1.010 715 T CB 0.028 68.910 68.868 0.024 0.000 1.003 715 T HN 0.309 nan 8.240 nan 0.000 0.499 716 T N -0.928 113.682 114.554 0.094 0.000 2.838 716 T HA 0.512 4.883 4.350 0.036 0.000 0.292 716 T C -1.694 173.139 174.700 0.223 0.000 1.113 716 T CA -0.824 61.351 62.100 0.125 0.000 1.008 716 T CB 1.683 70.611 68.868 0.100 0.000 1.259 716 T HN -0.160 nan 8.240 nan 0.000 0.520 717 D N 1.673 122.214 120.400 0.234 0.000 2.508 717 D HA 0.308 4.969 4.640 0.036 0.000 0.224 717 D C -1.264 175.249 176.300 0.354 0.000 1.171 717 D CA 0.464 54.656 54.000 0.321 0.000 1.006 717 D CB -0.649 40.281 40.800 0.216 0.000 1.073 717 D HN 0.515 nan 8.370 nan 0.000 0.513 718 Y N 0.569 121.061 120.300 0.321 0.000 2.433 718 Y HA 0.502 5.073 4.550 0.035 0.000 0.337 718 Y C -1.460 174.622 175.900 0.304 0.000 1.026 718 Y CA -1.100 57.129 58.100 0.214 0.000 1.037 718 Y CB 1.355 39.914 38.460 0.166 0.000 1.245 718 Y HN 0.204 nan 8.280 nan 0.000 0.443 719 A N 5.688 128.277 122.820 -0.385 0.000 2.317 719 A HA 0.675 5.016 4.320 0.036 0.000 0.327 719 A C -2.023 175.261 177.584 -0.499 0.000 1.178 719 A CA -0.680 51.208 52.037 -0.249 0.000 0.817 719 A CB 1.081 19.883 19.000 -0.331 0.000 1.189 719 A HN 0.740 nan 8.150 nan 0.000 0.489 720 L N 3.312 124.454 121.223 -0.135 0.000 2.272 720 L HA 0.432 4.793 4.340 0.036 0.000 0.289 720 L C -0.766 176.110 176.870 0.010 0.000 1.032 720 L CA -0.495 54.330 54.840 -0.025 0.000 0.810 720 L CB 1.035 43.211 42.059 0.195 0.000 1.205 720 L HN 0.559 nan 8.230 nan 0.000 0.422 721 L N 6.541 127.773 121.223 0.015 0.000 2.361 721 L HA 0.365 4.726 4.340 0.036 0.000 0.278 721 L C -0.056 176.867 176.870 0.088 0.000 1.113 721 L CA 0.497 55.370 54.840 0.054 0.000 0.849 721 L CB 0.645 42.761 42.059 0.094 0.000 1.155 721 L HN 0.841 nan 8.230 nan 0.000 0.452 722 M N 2.808 122.444 119.600 0.060 0.000 2.520 722 M HA 0.355 4.856 4.480 0.036 0.000 0.280 722 M C -0.988 175.331 176.300 0.033 0.000 1.232 722 M CA -0.642 54.697 55.300 0.064 0.000 0.892 722 M CB 2.740 35.396 32.600 0.094 0.000 1.728 722 M HN 0.508 nan 8.290 nan 0.000 0.475 723 E N 1.135 121.360 120.200 0.042 0.000 2.373 723 E HA 0.121 4.492 4.350 0.036 0.000 0.267 723 E C 0.811 177.456 176.600 0.075 0.000 1.032 723 E CA 0.210 56.627 56.400 0.028 0.000 0.889 723 E CB 1.019 30.755 29.700 0.060 0.000 0.984 723 E HN 0.769 nan 8.360 nan 0.000 0.425 724 S N 1.599 117.313 115.700 0.023 0.000 2.400 724 S HA -0.227 4.265 4.470 0.036 0.000 0.232 724 S C 1.855 176.533 174.600 0.129 0.000 1.025 724 S CA 1.758 59.986 58.200 0.047 0.000 0.993 724 S CB -0.666 62.525 63.200 -0.016 0.000 0.808 724 S HN 0.682 nan 8.310 nan 0.000 0.478 725 T N 0.117 114.772 114.554 0.169 0.000 2.821 725 T HA -0.001 4.371 4.350 0.036 0.000 0.267 725 T C 1.987 177.023 174.700 0.560 0.000 1.046 725 T CA 1.440 63.736 62.100 0.328 0.000 1.139 725 T CB -0.786 68.294 68.868 0.353 0.000 0.871 725 T HN 0.413 nan 8.240 nan 0.000 0.454 726 S N 1.205 117.158 115.700 0.423 0.000 2.387 726 S HA 0.177 4.669 4.470 0.036 0.000 0.226 726 S C 2.002 176.782 174.600 0.300 0.000 1.026 726 S CA 0.582 58.998 58.200 0.360 0.000 0.972 726 S CB -0.424 62.942 63.200 0.276 0.000 0.814 726 S HN 0.468 nan 8.310 nan 0.000 0.477 727 I N 1.639 122.346 120.570 0.229 0.000 2.226 727 I HA -0.220 3.971 4.170 0.036 0.000 0.245 727 I C 2.412 178.644 176.117 0.192 0.000 1.100 727 I CA 1.322 62.726 61.300 0.173 0.000 1.374 727 I CB -0.479 37.592 38.000 0.118 0.000 1.057 727 I HN 0.315 nan 8.210 nan 0.000 0.413 728 E N 0.069 120.417 120.200 0.246 0.000 2.085 728 E HA -0.285 4.086 4.350 0.036 0.000 0.194 728 E C 2.068 178.860 176.600 0.320 0.000 0.994 728 E CA 1.668 58.229 56.400 0.268 0.000 0.801 728 E CB -0.264 29.608 29.700 0.286 0.000 0.743 728 E HN 0.486 nan 8.360 nan 0.000 0.453 729 Y N 1.032 121.481 120.300 0.249 0.000 2.133 729 Y HA -0.230 4.341 4.550 0.036 0.000 0.287 729 Y C 2.267 178.170 175.900 0.004 0.000 1.134 729 Y CA 1.587 59.699 58.100 0.019 0.000 1.133 729 Y CB -0.323 37.972 38.460 -0.275 0.000 0.987 729 Y HN -0.004 nan 8.280 nan 0.000 0.502 730 V N -1.871 118.098 119.914 0.091 0.000 2.427 730 V HA -0.176 3.965 4.120 0.036 0.000 0.248 730 V C 2.048 178.119 176.094 -0.037 0.000 1.051 730 V CA 2.294 64.592 62.300 -0.003 0.000 1.048 730 V CB -1.805 30.079 31.823 0.101 0.000 0.666 730 V HN 0.579 nan 8.190 nan 0.000 0.456 731 T N -3.336 111.227 114.554 0.014 0.000 3.085 731 T HA -0.032 4.339 4.350 0.036 0.000 0.263 731 T C 1.710 176.400 174.700 -0.017 0.000 1.127 731 T CA 0.838 62.943 62.100 0.009 0.000 1.103 731 T CB -0.277 68.614 68.868 0.038 0.000 0.921 731 T HN 0.468 nan 8.240 nan 0.000 0.510 732 Q N 0.365 120.138 119.800 -0.045 0.000 2.360 732 Q HA 0.299 4.661 4.340 0.036 0.000 0.202 732 Q C 1.733 177.666 176.000 -0.112 0.000 0.915 732 Q CA 0.281 56.050 55.803 -0.058 0.000 0.943 732 Q CB 0.332 29.054 28.738 -0.026 0.000 1.064 732 Q HN 0.619 nan 8.270 nan 0.000 0.511 733 R N -0.743 119.668 120.500 -0.149 0.000 2.276 733 R HA 0.149 4.510 4.340 0.036 0.000 0.195 733 R C 0.427 176.673 176.300 -0.089 0.000 0.908 733 R CA -0.020 55.985 56.100 -0.157 0.000 1.083 733 R CB 0.581 30.716 30.300 -0.275 0.000 1.182 733 R HN -0.068 nan 8.270 nan 0.000 0.608 734 N N 0.542 119.201 118.700 -0.067 0.000 2.518 734 N HA 0.096 4.857 4.740 0.036 0.000 0.254 734 N C -0.164 175.328 175.510 -0.029 0.000 0.979 734 N CA -0.311 52.716 53.050 -0.038 0.000 0.930 734 N CB 1.315 39.789 38.487 -0.023 0.000 1.152 734 N HN 0.102 nan 8.380 nan 0.000 0.505 735 c N 2.092 120.676 118.600 -0.027 0.000 2.539 735 c HA 0.173 4.764 4.570 0.036 0.000 0.271 735 c C 1.725 175.802 174.090 -0.022 0.000 1.412 735 c CA -0.332 55.984 56.329 -0.021 0.000 1.729 735 c CB -1.258 41.241 42.510 -0.019 0.000 1.739 735 c HN 0.629 nan 8.230 nan 0.000 0.570 736 N N 0.735 119.419 118.700 -0.028 0.000 2.412 736 N HA 0.190 4.952 4.740 0.036 0.000 0.184 736 N C 0.197 175.675 175.510 -0.054 0.000 1.101 736 N CA 0.517 53.542 53.050 -0.040 0.000 0.881 736 N CB 0.184 38.645 38.487 -0.043 0.000 0.969 736 N HN 0.518 nan 8.380 nan 0.000 0.459 737 L N -0.587 120.616 121.223 -0.034 0.000 2.334 737 L HA 0.484 4.845 4.340 0.036 0.000 0.272 737 L C 0.345 177.213 176.870 -0.003 0.000 1.020 737 L CA -0.361 54.465 54.840 -0.024 0.000 0.812 737 L CB 2.083 44.144 42.059 0.003 0.000 1.264 737 L HN -0.193 nan 8.230 nan 0.000 0.439 738 T N 0.435 114.998 114.554 0.015 0.000 2.889 738 T HA 0.187 4.559 4.350 0.036 0.000 0.315 738 T C -1.226 173.508 174.700 0.057 0.000 1.291 738 T CA -0.524 61.596 62.100 0.033 0.000 1.028 738 T CB 1.859 70.743 68.868 0.027 0.000 1.235 738 T HN 0.630 nan 8.240 nan 0.000 0.491 739 Q N 2.765 122.597 119.800 0.052 0.000 2.327 739 Q HA 0.463 4.824 4.340 0.036 0.000 0.254 739 Q C -0.769 175.260 176.000 0.049 0.000 0.952 739 Q CA -0.468 55.366 55.803 0.052 0.000 0.884 739 Q CB 0.483 29.247 28.738 0.042 0.000 1.224 739 Q HN 0.497 nan 8.270 nan 0.000 0.422 740 I N 3.742 124.338 120.570 0.044 0.000 2.389 740 I HA 0.445 4.636 4.170 0.036 0.000 0.288 740 I C 0.760 176.884 176.117 0.010 0.000 0.999 740 I CA 0.474 61.793 61.300 0.031 0.000 1.129 740 I CB 0.227 38.245 38.000 0.030 0.000 1.288 740 I HN 0.954 nan 8.210 nan 0.000 0.444 741 G N 4.920 113.725 108.800 0.009 0.000 2.698 741 G HA2 -0.038 3.944 3.960 0.036 0.000 0.233 741 G HA3 -0.038 3.944 3.960 0.036 0.000 0.233 741 G C 0.065 174.967 174.900 0.002 0.000 1.352 741 G CA -0.284 44.819 45.100 0.004 0.000 0.879 741 G HN 0.983 nan 8.290 nan 0.000 0.567 742 G N -1.693 107.107 108.800 -0.001 0.000 2.736 742 G HA2 0.688 4.669 3.960 0.036 0.000 0.229 742 G HA3 0.688 4.669 3.960 0.036 0.000 0.229 742 G C -0.585 174.299 174.900 -0.026 0.000 1.380 742 G CA -0.611 44.483 45.100 -0.010 0.000 1.040 742 G HN 0.924 nan 8.290 nan 0.000 0.568 743 L N 0.412 121.610 121.223 -0.041 0.000 2.326 743 L HA 0.338 4.699 4.340 0.036 0.000 0.278 743 L C 1.495 178.315 176.870 -0.083 0.000 1.092 743 L CA -0.147 54.646 54.840 -0.078 0.000 0.810 743 L CB 1.570 43.575 42.059 -0.089 0.000 1.153 743 L HN 0.585 nan 8.230 nan 0.000 0.439 744 I N -1.237 119.243 120.570 -0.150 0.000 3.860 744 I HA 0.278 4.469 4.170 0.036 0.000 0.319 744 I C -0.239 175.765 176.117 -0.189 0.000 1.279 744 I CA 0.114 61.328 61.300 -0.143 0.000 1.220 744 I CB 0.076 37.947 38.000 -0.215 0.000 1.027 744 I HN 0.602 nan 8.210 nan 0.000 0.428 745 D N 0.289 120.535 120.400 -0.257 0.000 2.759 745 D HA 0.460 5.121 4.640 0.036 0.000 0.321 745 D C -1.008 175.186 176.300 -0.177 0.000 1.267 745 D CA -0.603 53.279 54.000 -0.197 0.000 0.933 745 D CB 1.637 42.273 40.800 -0.274 0.000 1.431 745 D HN -0.056 nan 8.370 nan 0.000 0.504 746 S N -1.107 114.505 115.700 -0.146 0.000 2.572 746 S HA 0.687 5.178 4.470 0.036 0.000 0.274 746 S C -1.422 173.082 174.600 -0.161 0.000 1.150 746 S CA -0.675 57.433 58.200 -0.153 0.000 0.944 746 S CB 0.595 63.725 63.200 -0.116 0.000 1.071 746 S HN 0.787 nan 8.310 nan 0.000 0.479 747 K N 1.811 122.085 120.400 -0.211 0.000 2.670 747 K HA 0.658 5.000 4.320 0.036 0.000 0.289 747 K C -0.608 175.798 176.600 -0.324 0.000 1.045 747 K CA -1.149 54.999 56.287 -0.232 0.000 0.834 747 K CB 0.627 32.997 32.500 -0.216 0.000 1.531 747 K HN 0.721 nan 8.250 nan 0.000 0.376 748 G N -0.089 108.499 108.800 -0.353 0.000 2.605 748 G HA2 0.612 4.593 3.960 0.036 0.000 0.296 748 G HA3 0.612 4.593 3.960 0.036 0.000 0.296 748 G C -1.816 172.795 174.900 -0.482 0.000 1.304 748 G CA -0.586 44.248 45.100 -0.443 0.000 0.941 748 G HN 0.289 nan 8.290 nan 0.000 0.475 749 Y N -0.279 119.708 120.300 -0.521 0.000 2.323 749 Y HA 0.665 5.235 4.550 0.032 0.000 0.331 749 Y C 0.899 176.348 175.900 -0.753 0.000 1.092 749 Y CA -0.881 56.820 58.100 -0.666 0.000 1.150 749 Y CB 1.966 39.857 38.460 -0.949 0.000 1.200 749 Y HN 0.701 nan 8.280 nan 0.000 0.472 750 G N 0.810 109.541 108.800 -0.115 0.000 2.642 750 G HA2 0.533 4.514 3.960 0.036 0.000 0.293 750 G HA3 0.533 4.514 3.960 0.036 0.000 0.293 750 G C -1.688 173.526 174.900 0.522 0.000 1.341 750 G CA -0.889 44.334 45.100 0.205 0.000 0.916 750 G HN 0.416 nan 8.290 nan 0.000 0.474 751 V N 0.622 120.836 119.914 0.500 0.000 2.508 751 V HA 0.498 4.639 4.120 0.036 0.000 0.281 751 V C 1.223 177.432 176.094 0.191 0.000 1.041 751 V CA 0.286 62.769 62.300 0.304 0.000 1.016 751 V CB 0.971 32.905 31.823 0.184 0.000 0.984 751 V HN 0.904 nan 8.190 nan 0.000 0.478 752 G N 3.481 112.295 108.800 0.024 0.000 2.377 752 G HA2 0.641 4.623 3.960 0.036 0.000 0.299 752 G HA3 0.641 4.623 3.960 0.036 0.000 0.299 752 G C -0.118 174.654 174.900 -0.213 0.000 1.150 752 G CA 0.022 44.970 45.100 -0.254 0.000 0.847 752 G HN 0.867 nan 8.290 nan 0.000 0.501 753 T N -0.259 114.142 114.554 -0.256 0.000 2.896 753 T HA 0.712 5.084 4.350 0.036 0.000 0.297 753 T C -3.157 171.382 174.700 -0.269 0.000 1.108 753 T CA -1.907 60.067 62.100 -0.210 0.000 1.004 753 T CB 2.463 71.266 68.868 -0.109 0.000 1.159 753 T HN 0.247 nan 8.240 nan 0.000 0.499 754 P HA 0.271 nan 4.420 nan 0.000 0.269 754 P C 0.040 177.217 177.300 -0.204 0.000 1.215 754 P CA -0.528 62.358 63.100 -0.356 0.000 0.780 754 P CB 0.235 31.496 31.700 -0.732 0.000 0.898 755 I N 1.642 122.122 120.570 -0.149 0.000 2.826 755 I HA -0.045 4.146 4.170 0.036 0.000 0.295 755 I C 1.626 177.731 176.117 -0.021 0.000 1.213 755 I CA 1.503 62.756 61.300 -0.078 0.000 1.436 755 I CB -0.604 37.360 38.000 -0.059 0.000 1.348 755 I HN 0.757 nan 8.210 nan 0.000 0.570 756 G N 3.954 112.741 108.800 -0.021 0.000 2.179 756 G HA2 -0.290 3.691 3.960 0.036 0.000 0.260 756 G HA3 -0.290 3.691 3.960 0.036 0.000 0.260 756 G C 0.484 175.381 174.900 -0.005 0.000 0.977 756 G CA 0.324 45.421 45.100 -0.004 0.000 0.641 756 G HN 0.725 nan 8.290 nan 0.000 0.533 757 S N 1.384 117.075 115.700 -0.016 0.000 2.546 757 S HA 0.385 4.877 4.470 0.036 0.000 0.290 757 S C 0.110 174.686 174.600 -0.040 0.000 1.290 757 S CA 0.025 58.223 58.200 -0.004 0.000 1.069 757 S CB 1.043 64.248 63.200 0.007 0.000 0.846 757 S HN 0.267 nan 8.310 nan 0.000 0.495 758 P HA 0.034 nan 4.420 nan 0.000 0.242 758 P C 0.085 177.167 177.300 -0.363 0.000 1.197 758 P CA 0.725 63.670 63.100 -0.259 0.000 0.765 758 P CB -0.084 31.391 31.700 -0.375 0.000 0.936 759 Y N -0.758 119.511 120.300 -0.051 0.000 2.509 759 Y HA 0.187 4.756 4.550 0.031 0.000 0.270 759 Y C 2.729 178.613 175.900 -0.027 0.000 1.103 759 Y CA -0.072 57.996 58.100 -0.054 0.000 1.278 759 Y CB -0.402 37.984 38.460 -0.124 0.000 1.087 759 Y HN -0.201 nan 8.280 nan 0.000 0.542 760 R N 1.222 121.777 120.500 0.092 0.000 2.083 760 R HA -0.172 4.190 4.340 0.036 0.000 0.237 760 R C 0.955 177.298 176.300 0.071 0.000 1.137 760 R CA 2.120 58.261 56.100 0.069 0.000 0.951 760 R CB -0.489 29.830 30.300 0.032 0.000 0.851 760 R HN 0.303 nan 8.270 nan 0.000 0.434 761 D N 0.511 120.939 120.400 0.047 0.000 2.144 761 D HA -0.118 4.544 4.640 0.036 0.000 0.199 761 D C 1.912 178.248 176.300 0.060 0.000 0.984 761 D CA 1.187 55.213 54.000 0.044 0.000 0.834 761 D CB -0.044 40.768 40.800 0.021 0.000 0.955 761 D HN 0.309 nan 8.370 nan 0.000 0.465 762 K N 0.210 120.652 120.400 0.070 0.000 2.097 762 K HA -0.030 4.312 4.320 0.036 0.000 0.205 762 K C 2.266 178.939 176.600 0.122 0.000 1.050 762 K CA 0.556 56.901 56.287 0.097 0.000 0.938 762 K CB 0.018 32.592 32.500 0.122 0.000 0.718 762 K HN 0.144 nan 8.250 nan 0.000 0.442 763 I N 0.709 121.361 120.570 0.137 0.000 2.252 763 I HA -0.263 3.929 4.170 0.036 0.000 0.245 763 I C 2.216 178.403 176.117 0.117 0.000 1.102 763 I CA 1.205 62.586 61.300 0.134 0.000 1.385 763 I CB -0.367 37.709 38.000 0.127 0.000 1.064 763 I HN 0.146 nan 8.210 nan 0.000 0.414 764 T N 1.069 115.688 114.554 0.107 0.000 2.720 764 T HA -0.145 4.227 4.350 0.036 0.000 0.268 764 T C 1.904 176.656 174.700 0.086 0.000 1.037 764 T CA 1.501 63.661 62.100 0.101 0.000 1.144 764 T CB -0.260 68.659 68.868 0.086 0.000 0.864 764 T HN 0.232 nan 8.240 nan 0.000 0.444 765 I N 1.126 121.741 120.570 0.075 0.000 2.226 765 I HA -0.172 4.019 4.170 0.036 0.000 0.245 765 I C 2.844 179.000 176.117 0.065 0.000 1.100 765 I CA 1.088 62.426 61.300 0.063 0.000 1.374 765 I CB -0.425 37.608 38.000 0.055 0.000 1.057 765 I HN 0.183 nan 8.210 nan 0.000 0.413 766 A N 0.893 123.757 122.820 0.074 0.000 1.902 766 A HA -0.169 4.172 4.320 0.036 0.000 0.217 766 A C 2.308 179.931 177.584 0.065 0.000 1.181 766 A CA 1.466 53.542 52.037 0.065 0.000 0.623 766 A CB -0.797 18.246 19.000 0.071 0.000 0.818 766 A HN 0.379 nan 8.150 nan 0.000 0.443 767 I N -0.381 120.241 120.570 0.087 0.000 2.226 767 I HA -0.262 3.929 4.170 0.036 0.000 0.245 767 I C 2.354 178.532 176.117 0.101 0.000 1.100 767 I CA 1.106 62.472 61.300 0.110 0.000 1.374 767 I CB -0.280 37.820 38.000 0.166 0.000 1.057 767 I HN 0.305 nan 8.210 nan 0.000 0.413 768 L N 0.029 121.303 121.223 0.084 0.000 2.046 768 L HA -0.262 4.099 4.340 0.036 0.000 0.208 768 L C 2.677 179.581 176.870 0.056 0.000 1.077 768 L CA 1.391 56.271 54.840 0.068 0.000 0.747 768 L CB -0.637 41.455 42.059 0.055 0.000 0.896 768 L HN 0.365 nan 8.230 nan 0.000 0.432 769 Q N 0.560 120.390 119.800 0.051 0.000 2.030 769 Q HA -0.234 4.127 4.340 0.036 0.000 0.204 769 Q C 2.365 178.391 176.000 0.043 0.000 0.986 769 Q CA 1.751 57.579 55.803 0.041 0.000 0.843 769 Q CB -0.117 28.643 28.738 0.036 0.000 0.904 769 Q HN 0.504 nan 8.270 nan 0.000 0.420 770 L N 0.436 121.688 121.223 0.048 0.000 2.083 770 L HA -0.218 4.143 4.340 0.036 0.000 0.209 770 L C 2.797 179.710 176.870 0.072 0.000 1.083 770 L CA 1.490 56.360 54.840 0.050 0.000 0.752 770 L CB -0.574 41.509 42.059 0.040 0.000 0.899 770 L HN 0.439 nan 8.230 nan 0.000 0.433 771 Q N 0.657 120.508 119.800 0.084 0.000 2.002 771 Q HA -0.261 4.101 4.340 0.036 0.000 0.204 771 Q C 2.023 178.061 176.000 0.062 0.000 0.988 771 Q CA 2.011 57.867 55.803 0.089 0.000 0.843 771 Q CB -0.017 28.773 28.738 0.087 0.000 0.908 771 Q HN 0.518 nan 8.270 nan 0.000 0.420 772 E N 0.085 120.313 120.200 0.047 0.000 2.150 772 E HA -0.169 4.203 4.350 0.036 0.000 0.193 772 E C 1.637 178.253 176.600 0.028 0.000 0.985 772 E CA 1.049 57.468 56.400 0.031 0.000 0.814 772 E CB 0.093 29.809 29.700 0.027 0.000 0.752 772 E HN 0.460 nan 8.360 nan 0.000 0.466 773 E N -0.575 119.646 120.200 0.035 0.000 2.502 773 E HA 0.002 4.374 4.350 0.036 0.000 0.194 773 E C 0.989 177.614 176.600 0.042 0.000 1.062 773 E CA 0.288 56.708 56.400 0.032 0.000 0.867 773 E CB 0.333 30.051 29.700 0.031 0.000 0.888 773 E HN 0.378 nan 8.360 nan 0.000 0.510 774 G N 2.026 110.859 108.800 0.055 0.000 2.162 774 G HA2 -0.372 3.610 3.960 0.036 0.000 0.260 774 G HA3 -0.372 3.610 3.960 0.036 0.000 0.260 774 G C 1.086 176.060 174.900 0.122 0.000 0.976 774 G CA 0.857 46.007 45.100 0.082 0.000 0.655 774 G HN 0.181 nan 8.290 nan 0.000 0.533 775 K N 0.475 120.930 120.400 0.091 0.000 2.097 775 K HA 0.206 4.548 4.320 0.036 0.000 0.205 775 K C 2.561 179.222 176.600 0.102 0.000 1.050 775 K CA 1.716 58.050 56.287 0.078 0.000 0.938 775 K CB -0.469 32.056 32.500 0.040 0.000 0.718 775 K HN 0.492 nan 8.250 nan 0.000 0.442 776 L N -0.125 121.179 121.223 0.135 0.000 2.046 776 L HA -0.216 4.146 4.340 0.036 0.000 0.208 776 L C 2.677 179.702 176.870 0.259 0.000 1.077 776 L CA 1.709 56.673 54.840 0.206 0.000 0.747 776 L CB -0.755 41.456 42.059 0.253 0.000 0.896 776 L HN 0.447 nan 8.230 nan 0.000 0.432 777 H N 0.412 119.558 119.070 0.126 0.000 2.353 777 H HA -0.167 4.409 4.556 0.034 0.000 0.300 777 H C 2.322 177.717 175.328 0.111 0.000 1.090 777 H CA 1.795 57.902 56.048 0.098 0.000 1.327 777 H CB 0.103 29.898 29.762 0.056 0.000 1.383 777 H HN 0.276 nan 8.280 nan 0.000 0.508 778 M N -0.167 119.505 119.600 0.120 0.000 2.117 778 M HA -0.201 4.300 4.480 0.036 0.000 0.262 778 M C 2.643 178.987 176.300 0.073 0.000 1.065 778 M CA 1.587 56.923 55.300 0.061 0.000 1.114 778 M CB -0.154 32.497 32.600 0.085 0.000 1.361 778 M HN 0.286 nan 8.290 nan 0.000 0.408 779 M N -0.486 119.199 119.600 0.142 0.000 2.175 779 M HA -0.201 4.301 4.480 0.036 0.000 0.264 779 M C 2.160 178.782 176.300 0.538 0.000 1.063 779 M CA 1.544 56.999 55.300 0.258 0.000 1.119 779 M CB -0.343 32.278 32.600 0.035 0.000 1.377 779 M HN 0.066 nan 8.290 nan 0.000 0.415 780 K N 0.812 121.479 120.400 0.445 0.000 2.026 780 K HA -0.163 4.178 4.320 0.036 0.000 0.208 780 K C 1.697 178.448 176.600 0.251 0.000 1.048 780 K CA 1.570 58.024 56.287 0.278 0.000 0.929 780 K CB -0.045 32.374 32.500 -0.135 0.000 0.713 780 K HN 0.308 nan 8.250 nan 0.000 0.439 781 E N 0.308 120.524 120.200 0.027 0.000 2.118 781 E HA -0.242 4.129 4.350 0.036 0.000 0.195 781 E C 1.981 178.635 176.600 0.090 0.000 0.992 781 E CA 1.277 57.686 56.400 0.016 0.000 0.804 781 E CB -0.061 29.575 29.700 -0.106 0.000 0.741 781 E HN 0.330 nan 8.360 nan 0.000 0.458 782 K N 0.079 120.510 120.400 0.053 0.000 2.057 782 K HA -0.173 4.168 4.320 0.036 0.000 0.207 782 K C 1.528 177.987 176.600 -0.234 0.000 1.049 782 K CA 1.467 57.657 56.287 -0.162 0.000 0.931 782 K CB -0.061 32.254 32.500 -0.309 0.000 0.714 782 K HN 0.145 nan 8.250 nan 0.000 0.440 783 W N -0.328 121.142 121.300 0.282 0.000 2.812 783 W HA 0.160 4.839 4.660 0.032 0.000 0.263 783 W C 0.290 176.916 176.519 0.179 0.000 1.284 783 W CA -0.779 56.686 57.345 0.201 0.000 1.430 783 W CB 0.314 29.879 29.460 0.174 0.000 1.088 783 W HN -0.006 nan 8.180 nan 0.000 0.623 784 W N 1.297 122.757 121.300 0.267 0.000 2.331 784 W HA 0.262 4.946 4.660 0.040 0.000 0.306 784 W C 1.437 178.043 176.519 0.146 0.000 1.162 784 W CA -0.291 57.216 57.345 0.271 0.000 1.232 784 W CB 0.724 30.290 29.460 0.177 0.000 1.235 784 W HN -0.185 nan 8.180 nan 0.000 0.479 785 R N 3.121 123.746 120.500 0.207 0.000 2.189 785 R HA 0.133 4.494 4.340 0.036 0.000 0.223 785 R C 1.255 177.593 176.300 0.063 0.000 1.092 785 R CA 1.213 57.354 56.100 0.068 0.000 0.989 785 R CB -1.100 29.164 30.300 -0.060 0.000 0.876 785 R HN 0.906 nan 8.270 nan 0.000 0.457 786 G N -2.746 106.117 108.800 0.105 0.000 2.787 786 G HA2 0.221 4.202 3.960 0.036 0.000 0.685 786 G HA3 0.221 4.202 3.960 0.036 0.000 0.685 786 G C 0.106 175.027 174.900 0.035 0.000 1.437 786 G CA 0.455 45.600 45.100 0.076 0.000 0.872 786 G HN 1.677 nan 8.290 nan 0.000 0.566 787 N N 0.011 118.730 118.700 0.032 0.000 2.276 787 N HA 0.477 5.238 4.740 0.036 0.000 0.279 787 N C 1.554 177.064 175.510 -0.000 0.000 1.379 787 N CA 1.371 54.431 53.050 0.017 0.000 0.886 787 N CB 0.269 38.766 38.487 0.018 0.000 1.199 787 N HN 2.115 nan 8.380 nan 0.000 0.493 788 G N -0.580 108.213 108.800 -0.013 0.000 3.062 788 G HA2 0.363 4.345 3.960 0.036 0.000 0.228 788 G HA3 0.363 4.345 3.960 0.036 0.000 0.228 788 G C 0.082 174.971 174.900 -0.019 0.000 1.094 788 G CA 0.457 45.543 45.100 -0.023 0.000 0.782 788 G HN 0.751 nan 8.290 nan 0.000 0.541 789 c N 0.271 118.864 118.600 -0.013 0.000 2.712 789 c HA 0.642 5.233 4.570 0.036 0.000 0.308 789 c C -1.933 172.155 174.090 -0.002 0.000 1.201 789 c CA -1.209 55.115 56.329 -0.010 0.000 1.554 789 c CB 1.622 44.125 42.510 -0.012 0.000 2.117 789 c HN 0.265 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 63.101 63.100 0.002 0.000 0.800 790 P CB 0.000 31.700 31.700 0.000 0.000 0.726