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 3gey_1_C DATA FIRST_RESID 460 DATA SEQUENCE LPEHWTDMNH QLFCMVQLEP GQSEYNTIKD KFTRTCSSYA IEKIERIQNA DATA SEQUENCE FLWQSYQVKK RQMDIKNXXK NNERLLFHGT DADSVPYVNQ HGFNRSCAGK DATA SEQUENCE NAVSYGKGTY FAVDASYSAK DTYSKPDSNG RKHMYVVRVL TGVFTKGRAG DATA SEQUENCE LVTPPPKNPH NPTDLFDSVT NNTRSPKLFV VFFDNQAYPE YLITFTA 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 460 L HA 0.000 nan 4.340 nan 0.000 0.249 460 L C 0.000 176.402 176.870 -0.779 0.000 1.165 460 L CA 0.000 54.472 54.840 -0.613 0.000 0.813 460 L CB 0.000 41.729 42.059 -0.550 0.000 0.961 461 P HA 0.071 nan 4.420 nan 0.000 0.264 461 P C -0.139 176.687 177.300 -0.790 0.000 1.183 461 P CA 0.028 62.440 63.100 -1.147 0.000 0.763 461 P CB 0.649 31.197 31.700 -1.921 0.000 0.807 462 E N 0.784 120.768 120.200 -0.360 0.000 2.358 462 E HA -0.153 4.932 4.350 1.225 0.000 0.195 462 E C 1.541 178.086 176.600 -0.091 0.000 1.010 462 E CA 0.936 57.228 56.400 -0.180 0.000 0.856 462 E CB -0.534 29.123 29.700 -0.071 0.000 0.795 462 E HN 0.617 nan 8.360 nan 0.000 0.504 463 H N -1.766 117.259 119.070 -0.075 0.000 2.548 463 H HA 0.019 5.309 4.556 1.224 0.000 0.265 463 H C -0.162 175.262 175.328 0.161 0.000 0.969 463 H CA -0.168 55.905 56.048 0.042 0.000 1.155 463 H CB -0.312 29.489 29.762 0.065 0.000 1.394 463 H HN 0.008 nan 8.280 nan 0.000 0.570 464 W N 3.852 124.805 121.300 -0.577 0.000 2.137 464 W HA 0.140 5.534 4.660 1.223 0.000 0.344 464 W C 1.042 177.432 176.519 -0.214 0.000 1.286 464 W CA -0.118 56.983 57.345 -0.407 0.000 1.240 464 W CB 0.421 29.603 29.460 -0.463 0.000 1.141 464 W HN 0.097 nan 8.180 nan 0.000 0.579 465 T N -1.056 113.517 114.554 0.031 0.000 2.766 465 T HA 0.084 5.169 4.350 1.225 0.000 0.295 465 T C -0.300 174.387 174.700 -0.022 0.000 1.024 465 T CA -0.680 61.413 62.100 -0.012 0.000 1.018 465 T CB 0.824 69.660 68.868 -0.054 0.000 1.002 465 T HN 0.304 nan 8.240 nan 0.000 0.532 466 D N 0.718 121.092 120.400 -0.043 0.000 2.371 466 D HA 0.165 5.540 4.640 1.225 0.000 0.256 466 D C 0.837 177.085 176.300 -0.087 0.000 1.193 466 D CA -0.017 53.942 54.000 -0.068 0.000 0.881 466 D CB 0.379 41.133 40.800 -0.077 0.000 1.143 466 D HN 0.522 nan 8.370 nan 0.000 0.473 467 M N 2.306 121.849 119.600 -0.096 0.000 2.505 467 M HA 0.086 5.301 4.480 1.225 0.000 0.230 467 M C -0.008 176.233 176.300 -0.099 0.000 1.153 467 M CA -0.149 55.090 55.300 -0.101 0.000 0.997 467 M CB -0.268 32.280 32.600 -0.087 0.000 1.606 467 M HN 0.386 nan 8.290 nan 0.000 0.481 468 N N 1.593 120.210 118.700 -0.139 0.000 2.714 468 N HA -0.218 5.257 4.740 1.225 0.000 0.252 468 N C -0.408 175.075 175.510 -0.046 0.000 1.014 468 N CA 0.858 53.828 53.050 -0.133 0.000 0.735 468 N CB -1.786 36.681 38.487 -0.033 0.000 0.924 468 N HN 0.503 nan 8.380 nan 0.000 0.540 469 H N -3.946 115.114 119.070 -0.017 0.000 3.022 469 H HA -0.164 5.127 4.556 1.225 0.000 0.258 469 H C -0.016 175.298 175.328 -0.023 0.000 1.212 469 H CA 1.182 57.223 56.048 -0.012 0.000 1.126 469 H CB -1.054 28.706 29.762 -0.004 0.000 1.267 469 H HN 0.446 nan 8.280 nan 0.000 0.345 470 Q N 0.247 120.061 119.800 0.023 0.000 2.212 470 Q HA 0.452 5.527 4.340 1.225 0.000 0.238 470 Q C 1.808 177.777 176.000 -0.051 0.000 0.955 470 Q CA -0.568 55.227 55.803 -0.013 0.000 0.906 470 Q CB 1.013 29.727 28.738 -0.040 0.000 1.215 470 Q HN 0.353 nan 8.270 nan 0.000 0.478 471 L N -0.211 120.957 121.223 -0.091 0.000 2.731 471 L HA 0.384 5.459 4.340 1.225 0.000 0.240 471 L C -0.109 176.724 176.870 -0.062 0.000 1.120 471 L CA 0.067 54.789 54.840 -0.196 0.000 0.913 471 L CB 0.531 42.281 42.059 -0.515 0.000 1.213 471 L HN 0.394 nan 8.230 nan 0.000 0.515 472 F N 1.383 121.218 119.950 -0.191 0.000 2.635 472 F HA 0.541 5.803 4.527 1.225 0.000 0.314 472 F C -1.125 174.571 175.800 -0.174 0.000 1.119 472 F CA -1.532 56.355 58.000 -0.188 0.000 1.000 472 F CB 1.190 40.072 39.000 -0.196 0.000 1.278 472 F HN -0.051 nan 8.300 nan 0.000 0.446 473 C N 5.749 124.364 119.300 -1.142 0.000 3.241 473 C HA 0.714 5.909 4.460 1.225 0.000 0.348 473 C C -1.551 172.889 174.990 -0.917 0.000 1.180 473 C CA -1.059 57.335 59.018 -1.040 0.000 1.273 473 C CB 1.183 28.619 27.740 -0.508 0.000 1.620 473 C HN 0.867 nan 8.230 nan 0.000 0.510 474 M N 3.416 122.602 119.600 -0.690 0.000 2.084 474 M HA 0.415 5.630 4.480 1.225 0.000 0.351 474 M C -0.349 175.783 176.300 -0.280 0.000 1.240 474 M CA -0.297 54.761 55.300 -0.404 0.000 1.083 474 M CB 1.115 33.567 32.600 -0.245 0.000 1.593 474 M HN 0.657 nan 8.290 nan 0.000 0.463 475 V N 4.061 123.826 119.914 -0.248 0.000 2.328 475 V HA 0.246 5.101 4.120 1.225 0.000 0.278 475 V C 0.316 176.369 176.094 -0.067 0.000 1.021 475 V CA -0.831 61.371 62.300 -0.164 0.000 0.838 475 V CB 1.210 32.920 31.823 -0.188 0.000 0.999 475 V HN 0.804 nan 8.190 nan 0.000 0.447 476 Q N 4.725 124.503 119.800 -0.038 0.000 2.297 476 Q HA 0.378 5.453 4.340 1.225 0.000 0.267 476 Q C -0.751 175.281 176.000 0.054 0.000 1.006 476 Q CA -0.267 55.546 55.803 0.017 0.000 0.896 476 Q CB 0.719 29.460 28.738 0.005 0.000 1.186 476 Q HN 0.682 nan 8.270 nan 0.000 0.392 477 L N 2.917 124.215 121.223 0.125 0.000 2.439 477 L HA 0.322 5.397 4.340 1.225 0.000 0.261 477 L C -0.023 176.913 176.870 0.111 0.000 1.153 477 L CA -0.359 54.582 54.840 0.169 0.000 0.808 477 L CB 0.883 43.116 42.059 0.290 0.000 1.126 477 L HN 0.672 nan 8.230 nan 0.000 0.460 478 E N 2.630 122.847 120.200 0.029 0.000 2.158 478 E HA 0.343 5.428 4.350 1.225 0.000 0.271 478 E C -2.387 174.004 176.600 -0.347 0.000 0.911 478 E CA -1.922 54.396 56.400 -0.137 0.000 0.767 478 E CB 1.515 31.169 29.700 -0.077 0.000 1.120 478 E HN 0.185 nan 8.360 nan 0.000 0.405 479 P HA 0.095 nan 4.420 nan 0.000 0.269 479 P C 0.612 177.711 177.300 -0.336 0.000 1.215 479 P CA 0.726 63.195 63.100 -1.053 0.000 0.780 479 P CB 1.051 32.160 31.700 -0.985 0.000 0.898 480 G N 0.690 109.407 108.800 -0.138 0.000 2.358 480 G HA2 -0.216 4.479 3.960 1.225 0.000 0.224 480 G HA3 -0.216 4.479 3.960 1.225 0.000 0.224 480 G C 0.213 175.115 174.900 0.004 0.000 1.073 480 G CA -0.252 44.823 45.100 -0.041 0.000 0.635 480 G HN 0.617 nan 8.290 nan 0.000 0.509 481 Q N 0.766 120.568 119.800 0.003 0.000 2.392 481 Q HA 0.431 5.506 4.340 1.225 0.000 0.262 481 Q C 1.492 177.541 176.000 0.082 0.000 1.003 481 Q CA 0.441 56.269 55.803 0.042 0.000 0.888 481 Q CB 1.347 30.114 28.738 0.048 0.000 1.260 481 Q HN 0.321 nan 8.270 nan 0.000 0.435 482 S N 1.603 117.340 115.700 0.062 0.000 2.382 482 S HA -0.216 4.989 4.470 1.225 0.000 0.228 482 S C 1.586 176.219 174.600 0.056 0.000 1.027 482 S CA 1.727 59.961 58.200 0.056 0.000 0.991 482 S CB 0.066 63.287 63.200 0.036 0.000 0.823 482 S HN 0.680 nan 8.310 nan 0.000 0.469 483 E N -1.046 119.193 120.200 0.065 0.000 2.072 483 E HA -0.185 4.900 4.350 1.225 0.000 0.191 483 E C 1.857 178.456 176.600 -0.002 0.000 0.985 483 E CA 1.293 57.716 56.400 0.038 0.000 0.801 483 E CB -0.319 29.442 29.700 0.102 0.000 0.750 483 E HN 0.798 nan 8.360 nan 0.000 0.452 484 Y N 1.346 121.617 120.300 -0.048 0.000 2.133 484 Y HA -0.196 5.090 4.550 1.227 0.000 0.287 484 Y C 1.944 177.811 175.900 -0.056 0.000 1.134 484 Y CA 2.007 60.071 58.100 -0.061 0.000 1.133 484 Y CB -0.177 38.270 38.460 -0.021 0.000 0.987 484 Y HN 0.066 nan 8.280 nan 0.000 0.502 485 N N -0.518 118.326 118.700 0.239 0.000 2.166 485 N HA -0.152 5.323 4.740 1.225 0.000 0.186 485 N C 1.746 177.267 175.510 0.018 0.000 1.019 485 N CA 1.950 55.093 53.050 0.154 0.000 0.856 485 N CB -0.749 37.830 38.487 0.154 0.000 0.993 485 N HN 0.365 nan 8.380 nan 0.000 0.426 486 T N 1.391 115.939 114.554 -0.010 0.000 2.777 486 T HA 0.018 5.103 4.350 1.225 0.000 0.266 486 T C 1.767 176.432 174.700 -0.059 0.000 1.040 486 T CA 0.524 62.610 62.100 -0.025 0.000 1.141 486 T CB -0.021 68.832 68.868 -0.024 0.000 0.868 486 T HN 0.104 nan 8.240 nan 0.000 0.444 487 I N 1.500 121.973 120.570 -0.162 0.000 2.315 487 I HA -0.075 4.830 4.170 1.225 0.000 0.248 487 I C 2.361 178.414 176.117 -0.107 0.000 1.117 487 I CA 1.315 62.503 61.300 -0.187 0.000 1.404 487 I CB -0.976 36.771 38.000 -0.422 0.000 1.071 487 I HN 0.299 nan 8.210 nan 0.000 0.419 488 K N 1.035 121.318 120.400 -0.196 0.000 2.097 488 K HA -0.188 4.867 4.320 1.225 0.000 0.205 488 K C 1.599 178.235 176.600 0.061 0.000 1.050 488 K CA 1.513 57.734 56.287 -0.111 0.000 0.938 488 K CB 0.043 32.440 32.500 -0.172 0.000 0.718 488 K HN 0.186 nan 8.250 nan 0.000 0.442 489 D N 0.959 121.383 120.400 0.039 0.000 2.144 489 D HA -0.117 5.258 4.640 1.225 0.000 0.200 489 D C 1.636 177.982 176.300 0.077 0.000 0.978 489 D CA 1.172 55.206 54.000 0.057 0.000 0.833 489 D CB 0.090 40.916 40.800 0.043 0.000 0.961 489 D HN 0.313 nan 8.370 nan 0.000 0.470 490 K N -0.283 120.186 120.400 0.114 0.000 2.217 490 K HA -0.082 4.973 4.320 1.225 0.000 0.202 490 K C 1.947 178.684 176.600 0.229 0.000 1.051 490 K CA 0.397 56.801 56.287 0.196 0.000 0.952 490 K CB -0.050 32.599 32.500 0.249 0.000 0.736 490 K HN 0.102 nan 8.250 nan 0.000 0.453 491 F N 1.716 121.674 119.950 0.013 0.000 2.094 491 F HA -0.125 5.135 4.527 1.223 0.000 0.291 491 F C 2.150 177.848 175.800 -0.171 0.000 1.109 491 F CA 1.368 59.264 58.000 -0.173 0.000 1.221 491 F CB -0.557 38.324 39.000 -0.199 0.000 1.014 491 F HN -0.183 nan 8.300 nan 0.000 0.473 492 T N 0.667 115.178 114.554 -0.071 0.000 2.849 492 T HA -0.219 4.866 4.350 1.225 0.000 0.270 492 T C 1.972 176.576 174.700 -0.160 0.000 1.066 492 T CA 1.369 63.385 62.100 -0.141 0.000 1.130 492 T CB -0.424 68.467 68.868 0.039 0.000 0.864 492 T HN 0.196 nan 8.240 nan 0.000 0.481 493 R N 0.853 121.290 120.500 -0.105 0.000 2.185 493 R HA -0.132 4.944 4.340 1.225 0.000 0.247 493 R C 1.963 178.196 176.300 -0.112 0.000 1.159 493 R CA 1.916 57.975 56.100 -0.068 0.000 0.988 493 R CB -0.069 30.225 30.300 -0.010 0.000 0.871 493 R HN 0.542 nan 8.270 nan 0.000 0.458 494 T N -6.298 108.127 114.554 -0.215 0.000 3.130 494 T HA 0.185 5.270 4.350 1.225 0.000 0.288 494 T C 0.462 174.986 174.700 -0.293 0.000 0.936 494 T CA -0.431 61.545 62.100 -0.208 0.000 0.897 494 T CB 0.129 68.894 68.868 -0.172 0.000 1.178 494 T HN 0.126 nan 8.240 nan 0.000 0.543 495 C N 3.132 122.148 119.300 -0.474 0.000 2.778 495 C HA 0.468 5.663 4.460 1.225 0.000 0.252 495 C C 2.194 177.004 174.990 -0.300 0.000 1.693 495 C CA -0.096 58.622 59.018 -0.500 0.000 1.724 495 C CB -1.218 25.760 27.740 -1.269 0.000 3.153 495 C HN 0.748 nan 8.230 nan 0.000 0.493 496 S N 0.589 116.180 115.700 -0.181 0.000 2.500 496 S HA -0.134 5.071 4.470 1.225 0.000 0.239 496 S C 1.657 176.228 174.600 -0.048 0.000 0.989 496 S CA 1.552 59.704 58.200 -0.079 0.000 0.951 496 S CB -0.364 62.799 63.200 -0.061 0.000 0.759 496 S HN 0.755 nan 8.310 nan 0.000 0.523 497 S N -0.766 114.871 115.700 -0.106 0.000 2.478 497 S HA 0.211 5.416 4.470 1.225 0.000 0.222 497 S C 0.231 174.727 174.600 -0.174 0.000 1.008 497 S CA -0.440 57.658 58.200 -0.171 0.000 0.928 497 S CB -0.557 62.470 63.200 -0.289 0.000 0.781 497 S HN 0.517 nan 8.310 nan 0.000 0.518 498 Y N 1.868 122.211 120.300 0.073 0.000 2.316 498 Y HA 0.637 5.923 4.550 1.226 0.000 0.324 498 Y C 0.484 176.538 175.900 0.256 0.000 1.267 498 Y CA -0.790 57.446 58.100 0.226 0.000 1.311 498 Y CB 0.800 39.492 38.460 0.388 0.000 1.267 498 Y HN 0.217 nan 8.280 nan 0.000 0.516 499 A N 3.130 126.225 122.820 0.460 0.000 2.285 499 A HA 0.547 5.602 4.320 1.225 0.000 0.310 499 A C -0.726 177.025 177.584 0.277 0.000 1.266 499 A CA -0.674 51.540 52.037 0.296 0.000 0.832 499 A CB -0.219 18.897 19.000 0.193 0.000 1.163 499 A HN 0.748 nan 8.150 nan 0.000 0.499 500 I N 2.621 123.299 120.570 0.180 0.000 2.587 500 I HA -0.024 4.881 4.170 1.225 0.000 0.284 500 I C 1.669 177.855 176.117 0.115 0.000 1.134 500 I CA 0.345 61.683 61.300 0.064 0.000 1.410 500 I CB 1.038 38.978 38.000 -0.101 0.000 1.392 500 I HN 1.001 nan 8.210 nan 0.000 0.545 501 E N 7.897 128.159 120.200 0.103 0.000 2.086 501 E HA -0.029 5.056 4.350 1.225 0.000 0.190 501 E C 0.141 176.803 176.600 0.104 0.000 0.975 501 E CA 0.416 56.869 56.400 0.089 0.000 0.813 501 E CB 0.317 30.052 29.700 0.058 0.000 0.768 501 E HN 0.661 nan 8.360 nan 0.000 0.457 502 K N -0.292 120.169 120.400 0.101 0.000 2.607 502 K HA 0.454 5.509 4.320 1.225 0.000 0.287 502 K C -1.571 175.084 176.600 0.091 0.000 0.996 502 K CA -0.827 55.543 56.287 0.138 0.000 0.876 502 K CB 1.179 33.737 32.500 0.097 0.000 1.496 502 K HN 0.052 nan 8.250 nan 0.000 0.415 503 I N 1.229 121.881 120.570 0.137 0.000 2.499 503 I HA 0.329 5.234 4.170 1.225 0.000 0.288 503 I C -0.988 175.210 176.117 0.135 0.000 1.048 503 I CA -0.738 60.598 61.300 0.060 0.000 1.062 503 I CB 2.232 40.165 38.000 -0.113 0.000 1.238 503 I HN 0.612 nan 8.210 nan 0.000 0.426 504 E N 4.938 125.214 120.200 0.126 0.000 2.199 504 E HA 0.419 5.504 4.350 1.225 0.000 0.269 504 E C -0.796 175.886 176.600 0.136 0.000 0.899 504 E CA -0.995 55.463 56.400 0.098 0.000 0.772 504 E CB 2.830 32.538 29.700 0.013 0.000 1.155 504 E HN 0.396 nan 8.360 nan 0.000 0.408 505 R N 3.589 124.117 120.500 0.047 0.000 2.298 505 R HA 0.256 5.331 4.340 1.225 0.000 0.310 505 R C -0.614 175.481 176.300 -0.342 0.000 1.068 505 R CA -0.289 55.677 56.100 -0.224 0.000 0.957 505 R CB 0.382 30.557 30.300 -0.208 0.000 1.003 505 R HN 0.527 nan 8.270 nan 0.000 0.454 506 I N 5.090 125.431 120.570 -0.381 0.000 2.301 506 I HA 0.093 4.998 4.170 1.225 0.000 0.292 506 I C 0.183 175.986 176.117 -0.523 0.000 1.046 506 I CA -0.003 61.096 61.300 -0.335 0.000 1.282 506 I CB 1.447 39.334 38.000 -0.188 0.000 1.409 506 I HN 0.471 nan 8.210 nan 0.000 0.484 507 Q N 5.578 124.938 119.800 -0.733 0.000 2.636 507 Q HA 0.219 5.294 4.340 1.225 0.000 0.233 507 Q C -0.424 175.283 176.000 -0.488 0.000 1.143 507 Q CA -0.316 54.716 55.803 -1.284 0.000 0.969 507 Q CB 0.592 28.519 28.738 -1.351 0.000 1.185 507 Q HN 0.451 nan 8.270 nan 0.000 0.546 508 N N 1.020 119.740 118.700 0.033 0.000 2.527 508 N HA 0.207 5.682 4.740 1.225 0.000 0.236 508 N C 0.378 176.192 175.510 0.507 0.000 0.999 508 N CA 0.005 53.257 53.050 0.338 0.000 0.935 508 N CB 1.425 40.110 38.487 0.330 0.000 1.132 508 N HN 0.521 nan 8.380 nan 0.000 0.511 509 A N 4.367 127.387 122.820 0.333 0.000 1.873 509 A HA -0.176 4.879 4.320 1.225 0.000 0.218 509 A C 1.481 179.334 177.584 0.448 0.000 1.193 509 A CA 1.362 53.598 52.037 0.333 0.000 0.629 509 A CB -0.604 18.430 19.000 0.056 0.000 0.826 509 A HN 0.625 nan 8.150 nan 0.000 0.447 510 F N -0.141 119.960 119.950 0.252 0.000 2.146 510 F HA -0.036 5.225 4.527 1.224 0.000 0.298 510 F C 2.228 178.163 175.800 0.226 0.000 1.096 510 F CA 0.450 58.565 58.000 0.191 0.000 1.275 510 F CB -1.101 37.969 39.000 0.117 0.000 1.008 510 F HN 0.090 nan 8.300 nan 0.000 0.480 511 L N -1.472 120.040 121.223 0.481 0.000 2.046 511 L HA -0.270 4.805 4.340 1.225 0.000 0.208 511 L C 2.586 179.760 176.870 0.506 0.000 1.077 511 L CA 1.391 56.507 54.840 0.459 0.000 0.747 511 L CB -0.731 41.606 42.059 0.464 0.000 0.896 511 L HN 0.368 nan 8.230 nan 0.000 0.432 512 W N 1.424 122.911 121.300 0.312 0.000 2.358 512 W HA -0.220 5.176 4.660 1.226 0.000 0.303 512 W C 2.350 178.914 176.519 0.074 0.000 1.208 512 W CA 1.656 58.993 57.345 -0.013 0.000 1.274 512 W CB -0.174 29.230 29.460 -0.093 0.000 1.138 512 W HN 0.308 nan 8.180 nan 0.000 0.515 513 Q N 0.230 120.197 119.800 0.278 0.000 2.002 513 Q HA -0.203 4.872 4.340 1.225 0.000 0.204 513 Q C 2.405 178.422 176.000 0.027 0.000 0.988 513 Q CA 2.473 58.359 55.803 0.138 0.000 0.843 513 Q CB -0.807 28.056 28.738 0.208 0.000 0.908 513 Q HN 0.078 nan 8.270 nan 0.000 0.420 514 S N 0.251 116.009 115.700 0.096 0.000 2.353 514 S HA -0.211 4.994 4.470 1.225 0.000 0.222 514 S C 1.705 176.321 174.600 0.026 0.000 1.035 514 S CA 1.455 59.692 58.200 0.062 0.000 1.025 514 S CB -0.544 62.725 63.200 0.114 0.000 0.902 514 S HN 0.390 nan 8.310 nan 0.000 0.440 515 Y N 2.446 122.703 120.300 -0.073 0.000 2.097 515 Y HA -0.223 5.060 4.550 1.221 0.000 0.282 515 Y C 2.522 178.246 175.900 -0.293 0.000 1.152 515 Y CA 1.803 59.811 58.100 -0.153 0.000 1.136 515 Y CB -0.480 37.892 38.460 -0.146 0.000 0.975 515 Y HN 0.155 nan 8.280 nan 0.000 0.498 516 Q N -0.369 119.145 119.800 -0.476 0.000 2.124 516 Q HA -0.134 4.941 4.340 1.225 0.000 0.202 516 Q C 2.516 178.302 176.000 -0.356 0.000 0.977 516 Q CA 1.621 57.091 55.803 -0.554 0.000 0.850 516 Q CB -0.838 27.551 28.738 -0.581 0.000 0.901 516 Q HN 0.490 nan 8.270 nan 0.000 0.429 517 V N 1.491 121.261 119.914 -0.240 0.000 2.358 517 V HA -0.213 4.642 4.120 1.225 0.000 0.246 517 V C 2.257 178.237 176.094 -0.190 0.000 1.047 517 V CA 1.506 63.704 62.300 -0.169 0.000 1.035 517 V CB -0.421 31.339 31.823 -0.105 0.000 0.658 517 V HN 0.278 nan 8.190 nan 0.000 0.452 518 K N 0.508 120.775 120.400 -0.222 0.000 2.147 518 K HA -0.203 4.852 4.320 1.225 0.000 0.205 518 K C 2.167 178.598 176.600 -0.281 0.000 1.049 518 K CA 1.419 57.575 56.287 -0.219 0.000 0.936 518 K CB -0.218 32.170 32.500 -0.188 0.000 0.722 518 K HN 0.478 nan 8.250 nan 0.000 0.446 519 K N 1.188 121.336 120.400 -0.421 0.000 2.103 519 K HA -0.137 4.918 4.320 1.225 0.000 0.204 519 K C 2.479 178.928 176.600 -0.251 0.000 1.052 519 K CA 1.273 57.314 56.287 -0.409 0.000 0.945 519 K CB 0.021 32.172 32.500 -0.583 0.000 0.722 519 K HN 0.003 nan 8.250 nan 0.000 0.443 520 R N 1.161 121.529 120.500 -0.220 0.000 2.075 520 R HA -0.104 4.971 4.340 1.225 0.000 0.232 520 R C 2.155 178.380 176.300 -0.124 0.000 1.126 520 R CA 1.904 57.914 56.100 -0.150 0.000 0.963 520 R CB -1.446 28.776 30.300 -0.130 0.000 0.858 520 R HN 0.522 nan 8.270 nan 0.000 0.435 521 Q N -0.572 119.150 119.800 -0.129 0.000 2.135 521 Q HA -0.085 4.990 4.340 1.225 0.000 0.204 521 Q C 2.351 178.291 176.000 -0.100 0.000 0.981 521 Q CA 1.945 57.683 55.803 -0.107 0.000 0.856 521 Q CB -0.171 28.500 28.738 -0.112 0.000 0.902 521 Q HN 0.653 nan 8.270 nan 0.000 0.425 522 M N 0.513 120.044 119.600 -0.114 0.000 2.200 522 M HA -0.162 5.053 4.480 1.225 0.000 0.265 522 M C 0.729 176.983 176.300 -0.077 0.000 1.066 522 M CA 1.395 56.641 55.300 -0.091 0.000 1.127 522 M CB 0.189 32.730 32.600 -0.097 0.000 1.379 522 M HN 0.052 nan 8.290 nan 0.000 0.420 523 D N 0.678 121.025 120.400 -0.088 0.000 2.144 523 D HA -0.139 5.236 4.640 1.225 0.000 0.199 523 D C 1.900 178.165 176.300 -0.059 0.000 0.984 523 D CA 1.458 55.416 54.000 -0.070 0.000 0.834 523 D CB -0.351 40.403 40.800 -0.076 0.000 0.955 523 D HN 0.463 nan 8.370 nan 0.000 0.465 524 I N 0.573 121.105 120.570 -0.064 0.000 2.233 524 I HA -0.197 4.708 4.170 1.225 0.000 0.243 524 I C 2.445 178.531 176.117 -0.051 0.000 1.093 524 I CA 0.870 62.137 61.300 -0.055 0.000 1.380 524 I CB -0.134 37.831 38.000 -0.058 0.000 1.067 524 I HN -0.078 nan 8.210 nan 0.000 0.413 525 K N 0.711 121.077 120.400 -0.056 0.000 2.148 525 K HA -0.091 4.964 4.320 1.225 0.000 0.204 525 K C 0.694 177.265 176.600 -0.048 0.000 1.050 525 K CA 0.904 57.159 56.287 -0.054 0.000 0.942 525 K CB 0.187 32.651 32.500 -0.060 0.000 0.724 525 K HN 0.232 nan 8.250 nan 0.000 0.446 530 N N 1.564 120.260 118.700 -0.008 0.000 2.968 530 N HA 0.196 5.671 4.740 1.225 0.000 0.271 530 N C -0.083 175.429 175.510 0.004 0.000 1.174 530 N CA -0.326 52.725 53.050 0.001 0.000 1.096 530 N CB 0.441 38.937 38.487 0.015 0.000 1.403 530 N HN 0.462 nan 8.380 nan 0.000 0.522 531 N N 0.361 119.052 118.700 -0.016 0.000 2.227 531 N HA 0.017 5.492 4.740 1.225 0.000 0.196 531 N C -0.421 175.062 175.510 -0.046 0.000 1.142 531 N CA 0.164 53.201 53.050 -0.021 0.000 0.887 531 N CB 0.752 39.214 38.487 -0.041 0.000 1.022 531 N HN 0.669 nan 8.380 nan 0.000 0.500 532 E N 0.254 120.425 120.200 -0.050 0.000 2.266 532 E HA 0.526 5.612 4.350 1.225 0.000 0.268 532 E C -0.695 175.855 176.600 -0.084 0.000 0.879 532 E CA -0.836 55.529 56.400 -0.058 0.000 0.762 532 E CB 2.157 31.860 29.700 0.005 0.000 1.199 532 E HN -0.142 nan 8.360 nan 0.000 0.422 533 R N 1.589 121.995 120.500 -0.155 0.000 2.892 533 R HA 0.465 5.540 4.340 1.225 0.000 0.265 533 R C -1.067 175.136 176.300 -0.161 0.000 1.025 533 R CA -1.355 54.639 56.100 -0.177 0.000 0.982 533 R CB 1.379 31.491 30.300 -0.315 0.000 1.185 533 R HN 0.464 nan 8.270 nan 0.000 0.484 534 L N 2.555 123.693 121.223 -0.140 0.000 2.255 534 L HA 0.415 5.490 4.340 1.225 0.000 0.289 534 L C -0.931 175.766 176.870 -0.289 0.000 1.046 534 L CA 0.104 54.839 54.840 -0.175 0.000 0.816 534 L CB 0.580 42.563 42.059 -0.126 0.000 1.197 534 L HN 0.433 nan 8.230 nan 0.000 0.427 535 L N 3.499 124.532 121.223 -0.318 0.000 2.235 535 L HA 0.614 5.689 4.340 1.225 0.000 0.260 535 L C -1.069 175.598 176.870 -0.339 0.000 1.025 535 L CA -0.869 53.812 54.840 -0.266 0.000 0.836 535 L CB 1.686 43.703 42.059 -0.070 0.000 1.395 535 L HN 0.280 nan 8.230 nan 0.000 0.443 536 F N -1.248 118.845 119.950 0.239 0.000 2.522 536 F HA 0.470 5.728 4.527 1.219 0.000 0.324 536 F C -0.349 175.666 175.800 0.359 0.000 1.077 536 F CA -0.573 57.596 58.000 0.283 0.000 0.944 536 F CB 1.521 40.645 39.000 0.206 0.000 1.175 536 F HN 0.307 nan 8.300 nan 0.000 0.468 537 H N 0.330 119.694 119.070 0.490 0.000 3.108 537 H HA 0.558 5.843 4.556 1.214 0.000 0.329 537 H C -0.444 175.129 175.328 0.408 0.000 0.978 537 H CA -0.549 55.697 56.048 0.329 0.000 1.413 537 H CB 1.201 31.108 29.762 0.242 0.000 1.670 537 H HN 0.791 nan 8.280 nan 0.000 0.512 538 G N 3.315 112.127 108.800 0.020 0.000 2.338 538 G HA2 0.517 5.212 3.960 1.225 0.000 0.298 538 G HA3 0.517 5.212 3.960 1.225 0.000 0.298 538 G C -0.844 174.132 174.900 0.127 0.000 1.140 538 G CA -0.292 44.911 45.100 0.172 0.000 0.860 538 G HN 0.587 nan 8.290 nan 0.000 0.470 539 T N 1.236 115.967 114.554 0.295 0.000 2.883 539 T HA 0.390 5.475 4.350 1.225 0.000 0.301 539 T C -0.448 174.401 174.700 0.250 0.000 1.158 539 T CA -0.761 61.519 62.100 0.300 0.000 1.007 539 T CB 1.895 71.044 68.868 0.469 0.000 1.186 539 T HN 0.723 nan 8.240 nan 0.000 0.499 540 D N 0.706 121.223 120.400 0.194 0.000 2.354 540 D HA 0.207 5.582 4.640 1.225 0.000 0.238 540 D C 1.358 177.789 176.300 0.219 0.000 1.250 540 D CA -0.362 53.734 54.000 0.160 0.000 0.911 540 D CB 0.659 41.520 40.800 0.101 0.000 1.163 540 D HN 0.554 nan 8.370 nan 0.000 0.456 541 A N 0.463 123.416 122.820 0.221 0.000 1.969 541 A HA -0.185 4.870 4.320 1.225 0.000 0.218 541 A C 1.654 179.287 177.584 0.082 0.000 1.169 541 A CA 1.344 53.499 52.037 0.197 0.000 0.635 541 A CB -0.373 18.763 19.000 0.227 0.000 0.810 541 A HN 0.550 nan 8.150 nan 0.000 0.445 542 D N -0.417 120.035 120.400 0.086 0.000 2.312 542 D HA 0.004 5.379 4.640 1.225 0.000 0.211 542 D C 1.625 177.971 176.300 0.078 0.000 0.964 542 D CA 1.113 55.152 54.000 0.065 0.000 0.877 542 D CB 0.109 40.938 40.800 0.049 0.000 0.924 542 D HN 0.403 nan 8.370 nan 0.000 0.515 543 S N -0.734 115.032 115.700 0.109 0.000 2.517 543 S HA 0.038 5.243 4.470 1.225 0.000 0.214 543 S C 2.159 176.866 174.600 0.179 0.000 0.991 543 S CA -0.225 58.057 58.200 0.137 0.000 0.906 543 S CB 0.752 64.044 63.200 0.154 0.000 0.789 543 S HN 0.037 nan 8.310 nan 0.000 0.513 544 V N 3.292 123.297 119.914 0.152 0.000 2.255 544 V HA -0.140 4.715 4.120 1.225 0.000 0.247 544 V C -0.671 175.491 176.094 0.114 0.000 1.051 544 V CA 1.980 64.376 62.300 0.161 0.000 1.018 544 V CB -1.554 30.240 31.823 -0.049 0.000 0.641 544 V HN 0.308 nan 8.190 nan 0.000 0.445 545 P HA -0.214 nan 4.420 nan 0.000 0.215 545 P C 1.600 178.899 177.300 -0.003 0.000 1.157 545 P CA 1.718 64.838 63.100 0.033 0.000 0.874 545 P CB -0.162 31.565 31.700 0.046 0.000 0.790 546 Y N 0.040 120.320 120.300 -0.034 0.000 2.145 546 Y HA -0.193 5.092 4.550 1.224 0.000 0.286 546 Y C 2.182 178.011 175.900 -0.120 0.000 1.145 546 Y CA 1.335 59.430 58.100 -0.008 0.000 1.148 546 Y CB -0.913 37.562 38.460 0.026 0.000 0.981 546 Y HN -0.303 nan 8.280 nan 0.000 0.507 547 V N 1.197 121.085 119.914 -0.044 0.000 2.343 547 V HA -0.330 4.525 4.120 1.225 0.000 0.247 547 V C 2.026 177.810 176.094 -0.517 0.000 1.051 547 V CA 2.134 64.184 62.300 -0.416 0.000 1.036 547 V CB -0.712 30.708 31.823 -0.671 0.000 0.654 547 V HN 0.504 nan 8.190 nan 0.000 0.451 548 N N -0.179 118.344 118.700 -0.295 0.000 2.061 548 N HA -0.188 5.287 4.740 1.225 0.000 0.193 548 N C 1.881 177.026 175.510 -0.607 0.000 1.030 548 N CA 1.428 54.340 53.050 -0.230 0.000 0.856 548 N CB -0.304 38.212 38.487 0.049 0.000 1.023 548 N HN 0.493 nan 8.380 nan 0.000 0.424 549 Q N -0.270 119.018 119.800 -0.852 0.000 2.033 549 Q HA 0.003 5.078 4.340 1.225 0.000 0.196 549 Q C 1.320 176.751 176.000 -0.948 0.000 0.970 549 Q CA 1.126 56.235 55.803 -1.157 0.000 0.828 549 Q CB -0.167 27.792 28.738 -1.297 0.000 0.895 549 Q HN 0.646 nan 8.270 nan 0.000 0.440 550 H N -1.312 117.377 119.070 -0.635 0.000 2.874 550 H HA 0.312 5.602 4.556 1.224 0.000 0.264 550 H C 1.107 176.190 175.328 -0.408 0.000 1.007 550 H CA 0.791 56.506 56.048 -0.556 0.000 1.207 550 H CB 1.282 30.494 29.762 -0.917 0.000 1.487 550 H HN 0.294 nan 8.280 nan 0.000 0.505 551 G N 1.238 109.781 108.800 -0.428 0.000 2.542 551 G HA2 -0.251 4.444 3.960 1.225 0.000 0.235 551 G HA3 -0.251 4.444 3.960 1.225 0.000 0.235 551 G C -0.780 173.856 174.900 -0.441 0.000 1.286 551 G CA -0.407 44.401 45.100 -0.488 0.000 0.904 551 G HN 0.153 nan 8.290 nan 0.000 0.577 552 F N 1.594 121.546 119.950 0.005 0.000 2.408 552 F HA 0.606 5.873 4.527 1.234 0.000 0.344 552 F C 0.632 176.503 175.800 0.119 0.000 1.112 552 F CA -0.682 57.341 58.000 0.038 0.000 1.096 552 F CB 1.739 40.740 39.000 0.002 0.000 1.129 552 F HN 0.472 nan 8.300 nan 0.000 0.486 553 N N 2.733 121.605 118.700 0.285 0.000 2.372 553 N HA 0.221 5.696 4.740 1.225 0.000 0.285 553 N C 0.757 176.348 175.510 0.135 0.000 1.008 553 N CA -0.706 52.465 53.050 0.202 0.000 0.880 553 N CB 1.374 39.968 38.487 0.178 0.000 1.239 553 N HN 0.710 nan 8.380 nan 0.000 0.484 554 R N 1.404 121.970 120.500 0.110 0.000 2.148 554 R HA 0.074 5.149 4.340 1.225 0.000 0.223 554 R C 0.857 177.195 176.300 0.064 0.000 1.088 554 R CA 0.862 57.007 56.100 0.076 0.000 0.985 554 R CB -0.186 30.145 30.300 0.051 0.000 0.880 554 R HN 0.264 nan 8.270 nan 0.000 0.451 555 S N 0.700 116.433 115.700 0.054 0.000 2.423 555 S HA -0.065 5.140 4.470 1.225 0.000 0.231 555 S C 1.575 176.180 174.600 0.009 0.000 1.014 555 S CA 1.102 59.321 58.200 0.032 0.000 0.965 555 S CB -0.046 63.169 63.200 0.026 0.000 0.785 555 S HN 0.492 nan 8.310 nan 0.000 0.495 556 C N 1.568 120.866 119.300 -0.003 0.000 2.926 556 C HA 0.588 5.783 4.460 1.225 0.000 0.272 556 C C 1.441 176.441 174.990 0.017 0.000 1.249 556 C CA -1.404 57.596 59.018 -0.031 0.000 1.691 556 C CB -1.545 26.122 27.740 -0.122 0.000 1.983 556 C HN 0.573 nan 8.230 nan 0.000 0.615 557 A N 1.287 124.138 122.820 0.053 0.000 2.561 557 A HA 0.453 5.508 4.320 1.225 0.000 0.234 557 A C 0.812 178.430 177.584 0.057 0.000 1.055 557 A CA 0.900 52.987 52.037 0.084 0.000 0.756 557 A CB -0.085 18.977 19.000 0.103 0.000 0.986 557 A HN 0.575 nan 8.150 nan 0.000 0.505 558 G N 0.071 108.902 108.800 0.052 0.000 2.448 558 G HA2 0.595 5.290 3.960 1.225 0.000 0.285 558 G HA3 0.595 5.290 3.960 1.225 0.000 0.285 558 G C 0.216 175.095 174.900 -0.035 0.000 1.176 558 G CA 0.041 45.151 45.100 0.017 0.000 0.852 558 G HN 1.224 nan 8.290 nan 0.000 0.530 559 K N 1.186 121.564 120.400 -0.038 0.000 2.383 559 K HA 0.239 5.294 4.320 1.225 0.000 0.286 559 K C 0.335 176.860 176.600 -0.125 0.000 1.051 559 K CA -0.326 55.918 56.287 -0.072 0.000 0.974 559 K CB 0.053 32.530 32.500 -0.037 0.000 0.968 559 K HN 0.721 nan 8.250 nan 0.000 0.475 560 N N 1.357 119.890 118.700 -0.278 0.000 2.525 560 N HA 0.411 5.886 4.740 1.225 0.000 0.271 560 N C 1.591 177.049 175.510 -0.087 0.000 1.194 560 N CA 0.678 53.573 53.050 -0.258 0.000 0.964 560 N CB 1.310 39.367 38.487 -0.716 0.000 1.126 560 N HN 0.644 nan 8.380 nan 0.000 0.452 561 A N 2.220 125.047 122.820 0.012 0.000 1.884 561 A HA -0.137 4.918 4.320 1.225 0.000 0.219 561 A C 0.829 178.408 177.584 -0.007 0.000 1.197 561 A CA 1.726 53.764 52.037 0.002 0.000 0.637 561 A CB -0.572 18.444 19.000 0.027 0.000 0.827 561 A HN 0.476 nan 8.150 nan 0.000 0.450 562 V N 0.351 120.281 119.914 0.027 0.000 2.357 562 V HA 0.566 5.421 4.120 1.225 0.000 0.284 562 V C -0.139 175.879 176.094 -0.126 0.000 1.018 562 V CA -0.076 62.188 62.300 -0.059 0.000 0.841 562 V CB 1.237 33.056 31.823 -0.006 0.000 0.991 562 V HN 0.461 nan 8.190 nan 0.000 0.437 563 S N 5.807 121.385 115.700 -0.204 0.000 2.457 563 S HA 0.542 5.747 4.470 1.225 0.000 0.289 563 S C -0.387 174.081 174.600 -0.220 0.000 1.163 563 S CA -0.310 57.856 58.200 -0.057 0.000 1.078 563 S CB 0.696 63.897 63.200 0.002 0.000 0.987 563 S HN 0.749 nan 8.310 nan 0.000 0.482 564 Y N 3.488 123.957 120.300 0.282 0.000 2.696 564 Y HA 0.507 5.748 4.550 1.152 0.000 0.260 564 Y C 1.084 177.096 175.900 0.186 0.000 1.165 564 Y CA 0.139 58.333 58.100 0.156 0.000 1.189 564 Y CB 0.696 39.195 38.460 0.066 0.000 1.180 564 Y HN 0.982 nan 8.280 nan 0.000 0.538 565 G N 0.322 109.325 108.800 0.338 0.000 2.345 565 G HA2 0.080 4.775 3.960 1.225 0.000 0.310 565 G HA3 0.080 4.775 3.960 1.225 0.000 0.310 565 G C -1.512 173.608 174.900 0.366 0.000 1.476 565 G CA -1.386 43.955 45.100 0.401 0.000 0.978 565 G HN 0.020 nan 8.290 nan 0.000 0.656 566 K N 0.891 121.519 120.400 0.380 0.000 2.206 566 K HA 0.573 5.628 4.320 1.225 0.000 0.268 566 K C 0.556 177.263 176.600 0.177 0.000 1.111 566 K CA 0.191 56.633 56.287 0.259 0.000 0.955 566 K CB 1.141 33.756 32.500 0.191 0.000 1.406 566 K HN 1.022 nan 8.250 nan 0.000 0.427 567 G N 0.671 109.463 108.800 -0.012 0.000 2.634 567 G HA2 0.231 4.926 3.960 1.225 0.000 0.309 567 G HA3 0.231 4.926 3.960 1.225 0.000 0.309 567 G C -1.177 173.667 174.900 -0.093 0.000 1.299 567 G CA -0.581 44.359 45.100 -0.267 0.000 0.798 567 G HN 0.215 nan 8.290 nan 0.000 0.490 568 T N 0.855 115.311 114.554 -0.163 0.000 2.806 568 T HA 0.496 5.581 4.350 1.225 0.000 0.290 568 T C -0.949 173.543 174.700 -0.347 0.000 0.966 568 T CA 0.302 62.320 62.100 -0.137 0.000 1.060 568 T CB 0.614 69.393 68.868 -0.149 0.000 0.927 568 T HN 0.275 nan 8.240 nan 0.000 0.485 569 Y N 1.698 121.700 120.300 -0.496 0.000 2.352 569 Y HA 0.581 5.183 4.550 0.087 0.000 0.326 569 Y C -0.255 175.194 175.900 -0.752 0.000 1.166 569 Y CA -1.024 56.815 58.100 -0.435 0.000 1.182 569 Y CB 1.114 39.419 38.460 -0.258 0.000 1.216 569 Y HN 0.534 nan 8.280 nan 0.000 0.474 570 F N 1.072 121.060 119.950 0.064 0.000 2.569 570 F HA 0.668 5.937 4.527 1.237 0.000 0.312 570 F C -0.262 175.566 175.800 0.046 0.000 1.109 570 F CA -1.035 56.998 58.000 0.055 0.000 0.919 570 F CB 1.562 40.545 39.000 -0.029 0.000 1.211 570 F HN 0.457 nan 8.300 nan 0.000 0.446 571 A N 1.997 124.959 122.820 0.237 0.000 2.312 571 A HA 0.653 5.708 4.320 1.225 0.000 0.326 571 A C 0.551 178.302 177.584 0.279 0.000 1.172 571 A CA -0.511 51.604 52.037 0.130 0.000 0.821 571 A CB 1.097 20.151 19.000 0.091 0.000 1.166 571 A HN 0.689 nan 8.150 nan 0.000 0.493 572 V N 1.199 121.221 119.914 0.181 0.000 2.358 572 V HA -0.071 4.784 4.120 1.225 0.000 0.246 572 V C 0.409 176.718 176.094 0.359 0.000 1.047 572 V CA 1.669 64.106 62.300 0.228 0.000 1.035 572 V CB -0.551 31.349 31.823 0.128 0.000 0.658 572 V HN 0.757 nan 8.190 nan 0.000 0.452 573 D N -0.723 119.824 120.400 0.244 0.000 2.168 573 D HA 0.492 5.867 4.640 1.225 0.000 0.246 573 D C 0.898 177.158 176.300 -0.067 0.000 1.050 573 D CA 0.431 54.508 54.000 0.129 0.000 0.857 573 D CB 1.894 42.733 40.800 0.065 0.000 1.169 573 D HN 0.113 nan 8.370 nan 0.000 0.453 574 A N 1.900 124.349 122.820 -0.618 0.000 2.019 574 A HA -0.180 4.875 4.320 1.225 0.000 0.219 574 A C 2.024 179.348 177.584 -0.433 0.000 1.164 574 A CA 1.841 53.266 52.037 -1.021 0.000 0.644 574 A CB -0.444 17.770 19.000 -1.311 0.000 0.805 574 A HN 0.562 nan 8.150 nan 0.000 0.449 575 S N -1.728 113.812 115.700 -0.267 0.000 2.399 575 S HA -0.234 4.971 4.470 1.225 0.000 0.231 575 S C 1.880 176.496 174.600 0.026 0.000 1.022 575 S CA 1.388 59.520 58.200 -0.112 0.000 0.983 575 S CB -0.761 62.402 63.200 -0.062 0.000 0.803 575 S HN 0.632 nan 8.310 nan 0.000 0.480 576 Y N 2.545 122.828 120.300 -0.029 0.000 2.184 576 Y HA -0.005 5.275 4.550 1.216 0.000 0.290 576 Y C 2.480 178.458 175.900 0.129 0.000 1.129 576 Y CA 1.630 59.769 58.100 0.064 0.000 1.144 576 Y CB -0.320 38.170 38.460 0.050 0.000 0.995 576 Y HN 0.295 nan 8.280 nan 0.000 0.513 577 S N -0.077 115.769 115.700 0.243 0.000 2.561 577 S HA 0.012 5.217 4.470 1.225 0.000 0.225 577 S C 1.797 176.521 174.600 0.207 0.000 0.977 577 S CA 0.571 58.890 58.200 0.198 0.000 0.926 577 S CB -0.246 63.066 63.200 0.187 0.000 0.769 577 S HN 0.533 nan 8.310 nan 0.000 0.533 578 A N 1.096 123.984 122.820 0.112 0.000 2.208 578 A HA 0.172 5.227 4.320 1.225 0.000 0.209 578 A C 0.717 178.358 177.584 0.095 0.000 1.161 578 A CA 0.103 52.197 52.037 0.094 0.000 0.782 578 A CB -0.102 18.833 19.000 -0.107 0.000 0.816 578 A HN 0.350 nan 8.150 nan 0.000 0.477 579 K N 1.043 121.495 120.400 0.087 0.000 2.448 579 K HA 0.109 5.164 4.320 1.225 0.000 0.278 579 K C -0.066 176.501 176.600 -0.056 0.000 1.009 579 K CA -0.007 56.270 56.287 -0.017 0.000 0.995 579 K CB 0.511 32.910 32.500 -0.167 0.000 0.917 579 K HN 0.073 nan 8.250 nan 0.000 0.481 580 D N 0.706 121.063 120.400 -0.072 0.000 2.221 580 D HA -0.176 5.199 4.640 1.225 0.000 0.204 580 D C 1.807 178.021 176.300 -0.144 0.000 0.982 580 D CA 1.443 55.392 54.000 -0.084 0.000 0.857 580 D CB -0.129 40.631 40.800 -0.067 0.000 0.934 580 D HN 0.706 nan 8.370 nan 0.000 0.475 581 T N -1.576 112.810 114.554 -0.279 0.000 2.881 581 T HA -0.178 4.907 4.350 1.225 0.000 0.270 581 T C 1.445 175.906 174.700 -0.398 0.000 1.068 581 T CA 1.101 62.962 62.100 -0.398 0.000 1.131 581 T CB -0.057 68.455 68.868 -0.592 0.000 0.871 581 T HN 0.079 nan 8.240 nan 0.000 0.479 582 Y N 1.810 122.071 120.300 -0.066 0.000 2.382 582 Y HA 0.344 5.625 4.550 1.219 0.000 0.263 582 Y C 2.311 178.203 175.900 -0.013 0.000 1.103 582 Y CA 0.247 58.316 58.100 -0.053 0.000 1.223 582 Y CB -0.651 37.771 38.460 -0.063 0.000 1.124 582 Y HN 0.210 nan 8.280 nan 0.000 0.501 583 S N 2.194 118.004 115.700 0.183 0.000 4.175 583 S HA 0.083 5.288 4.470 1.225 0.000 0.193 583 S C 0.083 174.665 174.600 -0.030 0.000 1.373 583 S CA -0.651 57.606 58.200 0.095 0.000 0.908 583 S CB -0.836 62.444 63.200 0.133 0.000 1.547 583 S HN 0.251 nan 8.310 nan 0.000 0.440 584 K N 2.179 122.573 120.400 -0.009 0.000 2.491 584 K HA 0.080 5.135 4.320 1.225 0.000 0.279 584 K C -2.592 173.951 176.600 -0.094 0.000 1.026 584 K CA -1.275 54.984 56.287 -0.048 0.000 1.070 584 K CB 0.091 32.582 32.500 -0.016 0.000 0.887 584 K HN 0.218 nan 8.250 nan 0.000 0.481 585 P HA -0.002 nan 4.420 nan 0.000 0.271 585 P C -1.089 176.152 177.300 -0.099 0.000 1.220 585 P CA -0.283 62.723 63.100 -0.157 0.000 0.768 585 P CB 0.671 32.299 31.700 -0.121 0.000 0.848 586 D N 0.692 121.030 120.400 -0.103 0.000 2.414 586 D HA -0.005 5.370 4.640 1.225 0.000 0.259 586 D C 1.064 177.341 176.300 -0.038 0.000 1.269 586 D CA -0.396 53.582 54.000 -0.036 0.000 1.028 586 D CB -0.334 40.474 40.800 0.013 0.000 1.093 586 D HN 0.246 nan 8.370 nan 0.000 0.545 587 S N -1.046 114.644 115.700 -0.016 0.000 2.469 587 S HA -0.166 5.039 4.470 1.225 0.000 0.238 587 S C 1.019 175.606 174.600 -0.021 0.000 0.998 587 S CA 0.553 58.743 58.200 -0.016 0.000 0.957 587 S CB -0.543 62.653 63.200 -0.006 0.000 0.764 587 S HN 0.501 nan 8.310 nan 0.000 0.514 588 N N 1.030 119.714 118.700 -0.026 0.000 2.299 588 N HA 0.201 5.676 4.740 1.225 0.000 0.187 588 N C 1.229 176.710 175.510 -0.048 0.000 1.099 588 N CA 0.792 53.825 53.050 -0.028 0.000 0.867 588 N CB 0.674 39.151 38.487 -0.017 0.000 0.974 588 N HN 0.661 nan 8.380 nan 0.000 0.477 589 G N 1.211 109.966 108.800 -0.074 0.000 2.163 589 G HA2 -0.236 4.459 3.960 1.225 0.000 0.213 589 G HA3 -0.236 4.459 3.960 1.225 0.000 0.213 589 G C -0.051 174.740 174.900 -0.181 0.000 0.991 589 G CA -0.441 44.600 45.100 -0.098 0.000 0.653 589 G HN 0.167 nan 8.290 nan 0.000 0.518 590 R N 1.000 121.367 120.500 -0.222 0.000 2.347 590 R HA 0.625 5.700 4.340 1.225 0.000 0.304 590 R C 0.450 176.346 176.300 -0.674 0.000 1.072 590 R CA 0.261 56.126 56.100 -0.393 0.000 0.980 590 R CB 0.585 30.711 30.300 -0.289 0.000 0.986 590 R HN 0.361 nan 8.270 nan 0.000 0.448 591 K N 2.158 122.002 120.400 -0.925 0.000 2.207 591 K HA 0.386 5.441 4.320 1.225 0.000 0.255 591 K C -0.879 175.102 176.600 -1.032 0.000 0.941 591 K CA -0.744 54.910 56.287 -1.055 0.000 0.825 591 K CB 1.769 33.465 32.500 -1.339 0.000 1.119 591 K HN 0.593 nan 8.250 nan 0.000 0.430 592 H N 1.728 120.673 119.070 -0.208 0.000 2.529 592 H HA 0.429 5.719 4.556 1.223 0.000 0.348 592 H C -0.613 174.793 175.328 0.131 0.000 1.079 592 H CA -0.994 55.033 56.048 -0.035 0.000 1.198 592 H CB 1.552 31.266 29.762 -0.079 0.000 1.521 592 H HN 0.501 nan 8.280 nan 0.000 0.514 593 M N 0.682 120.458 119.600 0.292 0.000 2.550 593 M HA 0.562 5.777 4.480 1.225 0.000 0.292 593 M C -1.884 174.521 176.300 0.175 0.000 1.221 593 M CA -0.958 54.520 55.300 0.297 0.000 0.873 593 M CB 2.187 35.016 32.600 0.381 0.000 1.727 593 M HN 0.356 nan 8.290 nan 0.000 0.459 594 Y N 0.636 121.207 120.300 0.453 0.000 2.361 594 Y HA 0.639 5.923 4.550 1.224 0.000 0.332 594 Y C -0.296 175.847 175.900 0.405 0.000 1.101 594 Y CA -0.770 57.580 58.100 0.416 0.000 1.137 594 Y CB 1.951 40.716 38.460 0.508 0.000 1.207 594 Y HN 0.495 nan 8.280 nan 0.000 0.463 595 V N 4.684 124.878 119.914 0.467 0.000 2.383 595 V HA 0.402 5.257 4.120 1.225 0.000 0.275 595 V C -0.450 175.789 176.094 0.243 0.000 1.036 595 V CA -0.681 61.779 62.300 0.267 0.000 0.889 595 V CB 0.790 32.766 31.823 0.255 0.000 0.985 595 V HN 0.506 nan 8.190 nan 0.000 0.459 596 V N 5.330 125.293 119.914 0.081 0.000 2.604 596 V HA 0.507 5.362 4.120 1.225 0.000 0.305 596 V C 0.033 176.053 176.094 -0.123 0.000 1.043 596 V CA -1.084 61.217 62.300 0.001 0.000 0.888 596 V CB 2.123 33.885 31.823 -0.103 0.000 0.995 596 V HN 0.789 nan 8.190 nan 0.000 0.429 597 R N 2.369 122.807 120.500 -0.103 0.000 2.242 597 R HA 0.563 5.638 4.340 1.225 0.000 0.334 597 R C -1.019 175.146 176.300 -0.224 0.000 1.071 597 R CA -0.228 55.804 56.100 -0.113 0.000 0.922 597 R CB 1.120 31.397 30.300 -0.038 0.000 1.023 597 R HN 0.544 nan 8.270 nan 0.000 0.458 598 V N 5.571 125.337 119.914 -0.247 0.000 2.459 598 V HA 0.237 5.092 4.120 1.225 0.000 0.295 598 V C 0.258 176.272 176.094 -0.133 0.000 1.029 598 V CA -0.825 61.275 62.300 -0.334 0.000 0.874 598 V CB 1.840 33.251 31.823 -0.687 0.000 0.985 598 V HN 0.659 nan 8.190 nan 0.000 0.438 599 L N 4.974 126.193 121.223 -0.007 0.000 2.404 599 L HA 0.170 5.245 4.340 1.225 0.000 0.277 599 L C 1.730 178.574 176.870 -0.042 0.000 1.184 599 L CA -0.034 54.787 54.840 -0.032 0.000 1.013 599 L CB 0.344 42.374 42.059 -0.049 0.000 1.318 599 L HN 0.960 nan 8.230 nan 0.000 0.435 600 T N -1.700 112.782 114.554 -0.120 0.000 2.978 600 T HA 0.108 5.193 4.350 1.225 0.000 0.262 600 T C 1.486 176.269 174.700 0.139 0.000 1.063 600 T CA 0.426 62.470 62.100 -0.093 0.000 1.140 600 T CB 0.051 68.604 68.868 -0.525 0.000 0.886 600 T HN 0.666 nan 8.240 nan 0.000 0.470 601 G N 1.434 110.289 108.800 0.091 0.000 2.652 601 G HA2 -0.288 4.407 3.960 1.225 0.000 0.318 601 G HA3 -0.288 4.407 3.960 1.225 0.000 0.318 601 G C -0.031 174.984 174.900 0.193 0.000 1.295 601 G CA 0.278 45.447 45.100 0.116 0.000 0.999 601 G HN 0.888 nan 8.290 nan 0.000 0.548 602 V N 1.953 121.964 119.914 0.162 0.000 2.432 602 V HA 0.617 5.472 4.120 1.225 0.000 0.275 602 V C 0.273 176.543 176.094 0.293 0.000 1.043 602 V CA 0.488 62.855 62.300 0.112 0.000 0.925 602 V CB 0.286 32.182 31.823 0.123 0.000 0.985 602 V HN 0.863 nan 8.190 nan 0.000 0.466 603 F N 2.058 122.121 119.950 0.189 0.000 2.631 603 F HA 0.921 6.186 4.527 1.229 0.000 0.328 603 F C -0.139 175.444 175.800 -0.361 0.000 1.067 603 F CA -0.886 57.129 58.000 0.025 0.000 0.969 603 F CB 1.950 41.042 39.000 0.153 0.000 1.332 603 F HN 0.415 nan 8.300 nan 0.000 0.490 604 T N -0.320 114.043 114.554 -0.317 0.000 2.865 604 T HA 0.340 5.425 4.350 1.225 0.000 0.294 604 T C -1.375 173.223 174.700 -0.170 0.000 1.119 604 T CA -0.948 60.843 62.100 -0.514 0.000 1.007 604 T CB 1.642 69.816 68.868 -1.157 0.000 1.225 604 T HN 0.938 nan 8.240 nan 0.000 0.515 605 K N 1.049 121.365 120.400 -0.141 0.000 2.401 605 K HA 0.497 5.552 4.320 1.225 0.000 0.278 605 K C 0.541 177.122 176.600 -0.030 0.000 1.018 605 K CA -0.202 56.024 56.287 -0.102 0.000 0.981 605 K CB 0.051 32.515 32.500 -0.059 0.000 0.933 605 K HN 0.698 nan 8.250 nan 0.000 0.477 606 G N 2.854 111.673 108.800 0.033 0.000 2.522 606 G HA2 0.505 5.200 3.960 1.225 0.000 0.304 606 G HA3 0.505 5.200 3.960 1.225 0.000 0.304 606 G C -1.145 173.934 174.900 0.298 0.000 1.210 606 G CA -0.862 44.352 45.100 0.189 0.000 0.960 606 G HN 0.722 nan 8.290 nan 0.000 0.497 607 R N -1.410 119.219 120.500 0.215 0.000 2.698 607 R HA 0.652 5.727 4.340 1.225 0.000 0.275 607 R C 0.676 177.045 176.300 0.115 0.000 1.001 607 R CA -0.224 55.960 56.100 0.141 0.000 0.896 607 R CB 1.454 31.805 30.300 0.085 0.000 1.218 607 R HN 0.475 nan 8.270 nan 0.000 0.462 608 A N 1.451 124.301 122.820 0.050 0.000 2.032 608 A HA -0.086 4.969 4.320 1.225 0.000 0.221 608 A C 1.830 179.462 177.584 0.080 0.000 1.165 608 A CA 1.767 53.837 52.037 0.055 0.000 0.645 608 A CB -1.147 17.852 19.000 -0.002 0.000 0.807 608 A HN 0.915 nan 8.150 nan 0.000 0.453 609 G N -0.957 107.878 108.800 0.058 0.000 2.776 609 G HA2 0.256 4.951 3.960 1.225 0.000 0.209 609 G HA3 0.256 4.951 3.960 1.225 0.000 0.209 609 G C 0.490 175.418 174.900 0.047 0.000 1.145 609 G CA -0.205 44.922 45.100 0.046 0.000 0.791 609 G HN 0.428 nan 8.290 nan 0.000 0.530 610 L N 1.160 122.427 121.223 0.074 0.000 2.360 610 L HA 0.238 5.313 4.340 1.225 0.000 0.276 610 L C 1.429 178.336 176.870 0.061 0.000 1.121 610 L CA -0.630 54.214 54.840 0.007 0.000 0.845 610 L CB 1.786 43.824 42.059 -0.036 0.000 1.143 610 L HN 0.064 nan 8.230 nan 0.000 0.452 611 V N -1.103 118.771 119.914 -0.066 0.000 3.612 611 V HA 0.217 5.072 4.120 1.225 0.000 0.268 611 V C 0.666 176.656 176.094 -0.173 0.000 1.365 611 V CA 0.595 62.901 62.300 0.010 0.000 1.044 611 V CB 0.596 32.428 31.823 0.014 0.000 0.820 611 V HN 0.813 nan 8.190 nan 0.000 0.444 612 T N -2.449 111.833 114.554 -0.453 0.000 2.887 612 T HA 0.733 5.818 4.350 1.225 0.000 0.292 612 T C -3.267 170.872 174.700 -0.934 0.000 1.087 612 T CA -2.145 59.565 62.100 -0.650 0.000 1.009 612 T CB 1.940 70.679 68.868 -0.215 0.000 1.203 612 T HN 0.091 nan 8.240 nan 0.000 0.518 613 P HA 0.348 nan 4.420 nan 0.000 0.270 613 P C -2.608 174.636 177.300 -0.093 0.000 1.223 613 P CA -1.096 61.803 63.100 -0.333 0.000 0.785 613 P CB -0.581 31.176 31.700 0.094 0.000 0.923 614 P HA 0.320 nan 4.420 nan 0.000 0.277 614 P C -2.531 174.891 177.300 0.203 0.000 1.240 614 P CA -2.046 61.127 63.100 0.122 0.000 0.798 614 P CB -0.831 30.972 31.700 0.172 0.000 0.979 615 P HA 0.054 nan 4.420 nan 0.000 0.268 615 P C 0.635 177.872 177.300 -0.106 0.000 1.208 615 P CA 0.221 63.305 63.100 -0.027 0.000 0.777 615 P CB 0.436 32.119 31.700 -0.029 0.000 0.875 616 K N 0.587 120.731 120.400 -0.426 0.000 2.217 616 K HA -0.015 5.040 4.320 1.225 0.000 0.202 616 K C 0.732 177.237 176.600 -0.159 0.000 1.051 616 K CA 0.957 56.880 56.287 -0.608 0.000 0.952 616 K CB -0.007 32.067 32.500 -0.710 0.000 0.736 616 K HN 0.405 nan 8.250 nan 0.000 0.453 617 N N -0.339 118.300 118.700 -0.101 0.000 2.371 617 N HA 0.141 5.616 4.740 1.225 0.000 0.291 617 N C -2.581 172.917 175.510 -0.020 0.000 1.053 617 N CA -1.852 51.185 53.050 -0.021 0.000 0.870 617 N CB 2.036 40.516 38.487 -0.011 0.000 1.503 617 N HN -0.307 nan 8.380 nan 0.000 0.485 618 P HA -0.091 nan 4.420 nan 0.000 0.216 618 P C 0.550 177.703 177.300 -0.246 0.000 1.150 618 P CA 1.410 64.410 63.100 -0.166 0.000 0.843 618 P CB 0.149 31.688 31.700 -0.268 0.000 0.787 619 H N -2.743 116.321 119.070 -0.009 0.000 2.539 619 H HA 0.183 5.475 4.556 1.227 0.000 0.269 619 H C 0.527 175.844 175.328 -0.018 0.000 0.980 619 H CA 0.377 56.418 56.048 -0.011 0.000 1.152 619 H CB -0.099 29.657 29.762 -0.009 0.000 1.407 619 H HN 0.237 nan 8.280 nan 0.000 0.564 620 N N 1.209 119.935 118.700 0.044 0.000 2.791 620 N HA 0.086 5.561 4.740 1.225 0.000 0.265 620 N C -2.442 173.054 175.510 -0.023 0.000 1.580 620 N CA -1.525 51.529 53.050 0.007 0.000 0.809 620 N CB 1.020 39.505 38.487 -0.004 0.000 1.178 620 N HN -0.088 nan 8.380 nan 0.000 0.499 621 P HA -0.077 nan 4.420 nan 0.000 0.231 621 P C 1.332 178.619 177.300 -0.021 0.000 1.158 621 P CA 1.187 64.270 63.100 -0.029 0.000 0.763 621 P CB 0.169 31.854 31.700 -0.026 0.000 0.805 622 T N -5.431 109.109 114.554 -0.023 0.000 3.037 622 T HA 0.038 5.123 4.350 1.225 0.000 0.252 622 T C 0.686 175.364 174.700 -0.037 0.000 1.073 622 T CA -0.006 62.082 62.100 -0.020 0.000 1.091 622 T CB -0.634 68.223 68.868 -0.019 0.000 0.935 622 T HN -0.148 nan 8.240 nan 0.000 0.488 623 D N 1.834 122.199 120.400 -0.057 0.000 2.435 623 D HA 0.326 5.701 4.640 1.225 0.000 0.230 623 D C -0.202 176.020 176.300 -0.129 0.000 1.215 623 D CA -0.290 53.656 54.000 -0.090 0.000 0.947 623 D CB -0.267 40.471 40.800 -0.102 0.000 1.048 623 D HN 0.437 nan 8.370 nan 0.000 0.512 624 L N 2.300 123.471 121.223 -0.087 0.000 2.416 624 L HA 0.426 5.501 4.340 1.225 0.000 0.262 624 L C 0.680 177.493 176.870 -0.095 0.000 1.093 624 L CA -1.122 53.685 54.840 -0.054 0.000 0.801 624 L CB 0.514 42.614 42.059 0.069 0.000 1.191 624 L HN 0.177 nan 8.230 nan 0.000 0.459 625 F N 0.148 120.130 119.950 0.054 0.000 2.435 625 F HA 0.012 5.278 4.527 1.231 0.000 0.316 625 F C 1.508 177.388 175.800 0.132 0.000 1.220 625 F CA 0.196 58.245 58.000 0.082 0.000 1.241 625 F CB 0.318 39.376 39.000 0.097 0.000 1.234 625 F HN 0.500 nan 8.300 nan 0.000 0.569 626 D N -0.776 119.858 120.400 0.389 0.000 2.277 626 D HA 0.034 5.410 4.640 1.225 0.000 0.209 626 D C 0.453 176.974 176.300 0.368 0.000 0.970 626 D CA 0.959 55.142 54.000 0.305 0.000 0.874 626 D CB 0.259 41.187 40.800 0.214 0.000 0.982 626 D HN 0.404 nan 8.370 nan 0.000 0.504 627 S N -0.606 115.340 115.700 0.410 0.000 2.688 627 S HA 0.589 5.794 4.470 1.225 0.000 0.275 627 S C -0.756 174.074 174.600 0.383 0.000 1.175 627 S CA -0.856 57.593 58.200 0.415 0.000 0.818 627 S CB 2.015 65.410 63.200 0.324 0.000 1.157 627 S HN -0.031 nan 8.310 nan 0.000 0.482 628 V N -1.922 118.181 119.914 0.315 0.000 3.001 628 V HA 0.973 5.828 4.120 1.225 0.000 0.314 628 V C -0.251 175.793 176.094 -0.083 0.000 1.099 628 V CA -0.207 62.180 62.300 0.144 0.000 0.989 628 V CB 1.199 33.141 31.823 0.198 0.000 1.040 628 V HN 1.229 nan 8.190 nan 0.000 0.434 629 T N 0.339 114.733 114.554 -0.266 0.000 2.864 629 T HA 0.392 5.477 4.350 1.225 0.000 0.289 629 T C 0.740 175.002 174.700 -0.730 0.000 1.082 629 T CA -0.000 61.720 62.100 -0.633 0.000 1.009 629 T CB 1.861 70.180 68.868 -0.915 0.000 1.234 629 T HN 1.063 nan 8.240 nan 0.000 0.526 630 N N 1.695 119.844 118.700 -0.919 0.000 2.333 630 N HA 0.017 5.492 4.740 1.225 0.000 0.178 630 N C 0.206 175.365 175.510 -0.586 0.000 1.018 630 N CA 0.473 52.781 53.050 -1.237 0.000 0.882 630 N CB -0.021 37.928 38.487 -0.898 0.000 0.984 630 N HN 0.530 nan 8.380 nan 0.000 0.434 631 N N 0.180 118.635 118.700 -0.409 0.000 2.616 631 N HA 0.044 5.519 4.740 1.225 0.000 0.281 631 N C 0.106 175.529 175.510 -0.145 0.000 1.145 631 N CA 0.077 53.002 53.050 -0.208 0.000 0.919 631 N CB 1.601 40.002 38.487 -0.144 0.000 1.509 631 N HN 0.106 nan 8.380 nan 0.000 0.537 632 T N 1.137 115.666 114.554 -0.042 0.000 2.788 632 T HA -0.194 4.891 4.350 1.225 0.000 0.268 632 T C 1.610 176.387 174.700 0.129 0.000 1.044 632 T CA 1.107 63.279 62.100 0.119 0.000 1.139 632 T CB -0.046 68.878 68.868 0.092 0.000 0.867 632 T HN 0.675 nan 8.240 nan 0.000 0.454 633 R N 1.187 121.715 120.500 0.047 0.000 2.313 633 R HA 0.261 5.336 4.340 1.225 0.000 0.199 633 R C 0.880 177.200 176.300 0.034 0.000 0.958 633 R CA 0.663 56.791 56.100 0.047 0.000 1.047 633 R CB 0.187 30.502 30.300 0.025 0.000 0.955 633 R HN 0.298 nan 8.270 nan 0.000 0.481 634 S N 0.595 116.296 115.700 0.002 0.000 2.787 634 S HA 0.324 5.529 4.470 1.225 0.000 0.140 634 S C -2.785 171.760 174.600 -0.093 0.000 1.240 634 S CA -1.263 56.925 58.200 -0.020 0.000 1.163 634 S CB 0.591 63.782 63.200 -0.016 0.000 1.652 634 S HN 0.073 nan 8.310 nan 0.000 0.443 635 P HA 0.359 nan 4.420 nan 0.000 0.268 635 P C 0.137 177.268 177.300 -0.282 0.000 1.204 635 P CA -0.015 62.865 63.100 -0.368 0.000 0.768 635 P CB 0.842 32.252 31.700 -0.483 0.000 0.842 636 K N 1.360 121.530 120.400 -0.383 0.000 2.548 636 K HA 0.249 5.304 4.320 1.225 0.000 0.209 636 K C -0.458 175.946 176.600 -0.326 0.000 1.420 636 K CA 0.419 56.552 56.287 -0.256 0.000 0.985 636 K CB 0.352 32.724 32.500 -0.213 0.000 1.249 636 K HN 0.357 nan 8.250 nan 0.000 0.557 637 L N -2.079 118.855 121.223 -0.482 0.000 2.465 637 L HA 0.667 5.742 4.340 1.225 0.000 0.257 637 L C -0.998 175.516 176.870 -0.594 0.000 0.988 637 L CA -0.967 53.647 54.840 -0.377 0.000 0.827 637 L CB 1.028 42.904 42.059 -0.304 0.000 1.397 637 L HN -0.230 nan 8.230 nan 0.000 0.410 638 F N 0.530 120.362 119.950 -0.197 0.000 2.546 638 F HA 0.862 6.124 4.527 1.225 0.000 0.320 638 F C -0.196 175.454 175.800 -0.249 0.000 1.076 638 F CA -0.945 56.920 58.000 -0.224 0.000 0.928 638 F CB 2.622 41.511 39.000 -0.184 0.000 1.189 638 F HN 0.312 nan 8.300 nan 0.000 0.465 639 V N 3.203 123.011 119.914 -0.176 0.000 2.487 639 V HA 0.652 5.507 4.120 1.225 0.000 0.298 639 V C -0.728 175.141 176.094 -0.376 0.000 1.028 639 V CA -0.910 61.083 62.300 -0.511 0.000 0.860 639 V CB 1.712 33.018 31.823 -0.861 0.000 0.991 639 V HN 0.609 nan 8.190 nan 0.000 0.427 640 V N 1.307 121.012 119.914 -0.349 0.000 2.628 640 V HA 0.653 5.508 4.120 1.225 0.000 0.306 640 V C -0.409 175.460 176.094 -0.375 0.000 1.045 640 V CA -0.440 61.766 62.300 -0.157 0.000 0.905 640 V CB 1.788 33.672 31.823 0.102 0.000 0.997 640 V HN 0.640 nan 8.190 nan 0.000 0.436 641 F N 2.069 122.002 119.950 -0.028 0.000 2.661 641 F HA 0.602 5.854 4.527 1.209 0.000 0.306 641 F C -0.030 175.467 175.800 -0.505 0.000 1.094 641 F CA -0.330 57.510 58.000 -0.266 0.000 1.254 641 F CB 0.352 39.109 39.000 -0.403 0.000 1.040 641 F HN 0.359 nan 8.300 nan 0.000 0.562 642 F N -0.293 119.797 119.950 0.234 0.000 2.593 642 F HA 0.335 5.608 4.527 1.245 0.000 0.320 642 F C 1.060 176.955 175.800 0.158 0.000 1.060 642 F CA -1.236 56.870 58.000 0.177 0.000 0.940 642 F CB 0.929 40.018 39.000 0.149 0.000 1.268 642 F HN -0.338 nan 8.300 nan 0.000 0.475 643 D N 0.198 120.819 120.400 0.370 0.000 2.224 643 D HA -0.061 5.314 4.640 1.225 0.000 0.205 643 D C 0.009 176.451 176.300 0.237 0.000 0.965 643 D CA 1.368 55.522 54.000 0.256 0.000 0.852 643 D CB -0.023 40.904 40.800 0.212 0.000 0.947 643 D HN 0.487 nan 8.370 nan 0.000 0.494 644 N N -0.093 118.748 118.700 0.235 0.000 2.644 644 N HA 0.134 5.609 4.740 1.225 0.000 0.313 644 N C 0.230 175.911 175.510 0.285 0.000 1.863 644 N CA -0.064 53.131 53.050 0.241 0.000 0.918 644 N CB 1.097 39.692 38.487 0.181 0.000 1.320 644 N HN -0.059 nan 8.380 nan 0.000 0.490 645 Q N 0.333 120.310 119.800 0.295 0.000 2.217 645 Q HA 0.440 5.515 4.340 1.225 0.000 0.217 645 Q C -0.707 175.472 176.000 0.299 0.000 0.844 645 Q CA -0.160 55.805 55.803 0.270 0.000 0.957 645 Q CB 0.740 29.610 28.738 0.221 0.000 1.127 645 Q HN 0.387 nan 8.270 nan 0.000 0.503 646 A N 0.375 123.338 122.820 0.239 0.000 2.398 646 A HA 0.468 5.523 4.320 1.225 0.000 0.301 646 A C -2.128 175.413 177.584 -0.071 0.000 1.041 646 A CA -0.468 51.542 52.037 -0.044 0.000 0.711 646 A CB 0.755 19.613 19.000 -0.238 0.000 1.240 646 A HN 0.325 nan 8.150 nan 0.000 0.420 647 Y N 4.233 124.156 120.300 -0.629 0.000 2.356 647 Y HA 0.550 5.835 4.550 1.225 0.000 0.334 647 Y C -2.609 173.223 175.900 -0.113 0.000 0.958 647 Y CA -2.596 55.245 58.100 -0.432 0.000 1.196 647 Y CB 1.843 39.837 38.460 -0.776 0.000 1.137 647 Y HN 0.463 nan 8.280 nan 0.000 0.485 648 P HA 0.077 nan 4.420 nan 0.000 0.269 648 P C -0.048 176.996 177.300 -0.425 0.000 1.252 648 P CA 0.452 63.404 63.100 -0.246 0.000 0.780 648 P CB 1.073 32.487 31.700 -0.478 0.000 0.829 649 E N 2.597 122.766 120.200 -0.052 0.000 2.162 649 E HA 0.013 5.098 4.350 1.225 0.000 0.193 649 E C -0.343 176.025 176.600 -0.386 0.000 0.953 649 E CA 0.552 56.903 56.400 -0.083 0.000 0.849 649 E CB 0.224 30.014 29.700 0.149 0.000 0.810 649 E HN 0.414 nan 8.360 nan 0.000 0.470 650 Y N -0.537 119.860 120.300 0.161 0.000 2.545 650 Y HA 0.433 5.717 4.550 1.223 0.000 0.348 650 Y C -0.965 175.016 175.900 0.135 0.000 1.002 650 Y CA -1.257 56.913 58.100 0.116 0.000 1.039 650 Y CB 1.663 40.170 38.460 0.078 0.000 1.271 650 Y HN -0.093 nan 8.280 nan 0.000 0.467 651 L N 3.848 125.173 121.223 0.170 0.000 2.319 651 L HA 0.612 5.687 4.340 1.225 0.000 0.281 651 L C -1.380 175.482 176.870 -0.014 0.000 1.005 651 L CA -0.451 54.347 54.840 -0.070 0.000 0.828 651 L CB 0.579 42.530 42.059 -0.180 0.000 1.227 651 L HN 0.520 nan 8.230 nan 0.000 0.415 652 I N 4.790 125.350 120.570 -0.018 0.000 2.297 652 I HA 0.262 5.167 4.170 1.225 0.000 0.291 652 I C -0.099 176.083 176.117 0.109 0.000 1.033 652 I CA -0.305 60.978 61.300 -0.029 0.000 1.253 652 I CB 1.141 39.018 38.000 -0.204 0.000 1.396 652 I HN 0.562 nan 8.210 nan 0.000 0.476 653 T N 7.395 122.012 114.554 0.104 0.000 2.771 653 T HA 0.596 5.681 4.350 1.225 0.000 0.291 653 T C -0.391 174.378 174.700 0.116 0.000 0.954 653 T CA -0.259 61.914 62.100 0.121 0.000 1.045 653 T CB 0.474 69.417 68.868 0.126 0.000 0.917 653 T HN 0.454 nan 8.240 nan 0.000 0.484 654 F N -0.236 119.616 119.950 -0.163 0.000 2.685 654 F HA 0.869 6.129 4.527 1.222 0.000 0.315 654 F C -0.164 175.600 175.800 -0.061 0.000 1.126 654 F CA -1.217 56.712 58.000 -0.119 0.000 0.950 654 F CB 1.369 40.258 39.000 -0.185 0.000 1.360 654 F HN 0.600 nan 8.300 nan 0.000 0.469 655 T N -0.986 113.645 114.554 0.128 0.000 2.804 655 T HA 0.863 5.948 4.350 1.225 0.000 0.290 655 T C -0.486 174.418 174.700 0.341 0.000 1.099 655 T CA -0.456 61.684 62.100 0.067 0.000 1.011 655 T CB 1.116 70.006 68.868 0.036 0.000 1.291 655 T HN 1.295 nan 8.240 nan 0.000 0.523 656 A N 0.000 122.962 122.820 0.236 0.000 2.254 656 A HA 0.000 5.055 4.320 1.225 0.000 0.244 656 A CA 0.000 52.162 52.037 0.209 0.000 0.836 656 A CB 0.000 19.070 19.000 0.117 0.000 0.831 656 A HN 0.000 nan 8.150 nan 0.000 0.486