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 2xoc_1_B DATA FIRST_RESID 425 DATA SEQUENCE YVVCRQCPEY RRQAAQPPHC PXXXXXXXXX XXXXXXXXXX XXXXXXXXDY DATA SEQUENCE VCPLQGSHAL CTCCFQPMPD RRVEREQDPR VAPQQCAVCL QPFCHLYWGC DATA SEQUENCE TRTGCYGCLA PFCELNLGDK CLDGVLNNNS YESDILKNYL ATRGLTWKNM DATA SEQUENCE LTESLVALQR GVFLLSDYRV TGDTVLCYCC GLRSFRELTY QYRQNIPASE DATA SEQUENCE LPVAVTSRPD CYWGRNCRTQ VKAHHAMKFN HICEQTRFK 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 425 Y HA 0.000 nan 4.550 nan 0.000 0.201 425 Y C 0.000 175.875 175.900 -0.041 0.000 1.272 425 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 425 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 426 V N 3.005 122.671 119.914 -0.414 0.000 2.815 426 V HA 0.966 5.091 4.120 0.008 0.000 0.314 426 V C -1.317 174.411 176.094 -0.611 0.000 1.064 426 V CA -1.005 61.062 62.300 -0.389 0.000 0.952 426 V CB 1.781 33.412 31.823 -0.319 0.000 1.020 426 V HN 0.473 nan 8.190 nan 0.000 0.439 427 V N 3.212 122.904 119.914 -0.370 0.000 2.531 427 V HA 0.586 4.711 4.120 0.008 0.000 0.301 427 V C 0.326 176.314 176.094 -0.178 0.000 1.034 427 V CA -0.093 62.036 62.300 -0.286 0.000 0.865 427 V CB 1.310 33.067 31.823 -0.111 0.000 0.995 427 V HN 1.425 nan 8.190 nan 0.000 0.424 428 C N 4.796 124.035 119.300 -0.102 0.000 2.564 428 C HA 0.583 5.048 4.460 0.008 0.000 0.381 428 C C 1.857 176.915 174.990 0.112 0.000 1.297 428 C CA -0.820 58.260 59.018 0.103 0.000 1.846 428 C CB 1.563 29.525 27.740 0.370 0.000 2.198 428 C HN 0.928 nan 8.230 nan 0.000 0.507 429 R N 0.325 120.857 120.500 0.054 0.000 2.200 429 R HA -0.129 4.216 4.340 0.008 0.000 0.234 429 R C 1.504 177.840 176.300 0.060 0.000 1.127 429 R CA 1.622 57.646 56.100 -0.125 0.000 0.989 429 R CB -0.384 29.549 30.300 -0.612 0.000 0.869 429 R HN 0.778 nan 8.270 nan 0.000 0.459 430 Q N -0.231 119.747 119.800 0.296 0.000 2.247 430 Q HA 0.148 4.493 4.340 0.008 0.000 0.211 430 Q C 0.069 176.177 176.000 0.179 0.000 0.861 430 Q CA -0.457 55.529 55.803 0.305 0.000 0.949 430 Q CB 0.814 29.885 28.738 0.554 0.000 1.115 430 Q HN 0.184 nan 8.270 nan 0.000 0.507 431 C N 3.561 122.945 119.300 0.140 0.000 2.679 431 C HA 0.133 4.598 4.460 0.008 0.000 0.417 431 C C -1.594 173.354 174.990 -0.070 0.000 1.302 431 C CA -0.980 58.054 59.018 0.027 0.000 1.973 431 C CB -0.000 27.732 27.740 -0.012 0.000 2.715 431 C HN 0.317 nan 8.230 nan 0.000 0.628 432 P HA 0.128 nan 4.420 nan 0.000 0.274 432 P C 0.511 177.670 177.300 -0.236 0.000 1.237 432 P CA 0.079 63.046 63.100 -0.221 0.000 0.793 432 P CB 0.547 32.033 31.700 -0.356 0.000 0.977 433 E N 1.090 121.237 120.200 -0.089 0.000 2.097 433 E HA -0.208 4.146 4.350 0.008 0.000 0.196 433 E C 1.872 178.470 176.600 -0.004 0.000 1.000 433 E CA 1.737 58.122 56.400 -0.024 0.000 0.804 433 E CB -0.905 28.815 29.700 0.034 0.000 0.740 433 E HN 0.659 nan 8.360 nan 0.000 0.454 434 Y N 0.145 120.471 120.300 0.043 0.000 2.333 434 Y HA -0.055 4.499 4.550 0.007 0.000 0.290 434 Y C 2.237 178.185 175.900 0.080 0.000 1.144 434 Y CA 1.184 59.314 58.100 0.050 0.000 1.228 434 Y CB -0.586 37.898 38.460 0.040 0.000 0.985 434 Y HN -0.139 nan 8.280 nan 0.000 0.542 435 R N 0.512 120.780 120.500 -0.387 0.000 2.062 435 R HA -0.047 4.298 4.340 0.008 0.000 0.226 435 R C 2.589 178.924 176.300 0.059 0.000 1.125 435 R CA 1.098 57.121 56.100 -0.128 0.000 0.966 435 R CB -0.208 29.908 30.300 -0.306 0.000 0.861 435 R HN 0.397 nan 8.270 nan 0.000 0.433 436 R N 0.395 120.884 120.500 -0.019 0.000 2.081 436 R HA -0.137 4.207 4.340 0.008 0.000 0.235 436 R C 1.891 178.232 176.300 0.069 0.000 1.131 436 R CA 1.545 57.664 56.100 0.032 0.000 0.960 436 R CB 0.048 30.345 30.300 -0.005 0.000 0.856 436 R HN 0.155 nan 8.270 nan 0.000 0.436 437 Q N -0.400 119.436 119.800 0.059 0.000 2.369 437 Q HA -0.016 4.329 4.340 0.008 0.000 0.206 437 Q C 1.596 177.629 176.000 0.056 0.000 0.963 437 Q CA 1.219 57.056 55.803 0.056 0.000 0.894 437 Q CB 0.197 28.970 28.738 0.059 0.000 0.965 437 Q HN 0.449 nan 8.270 nan 0.000 0.475 438 A N 0.382 123.253 122.820 0.085 0.000 2.218 438 A HA 0.374 4.699 4.320 0.008 0.000 0.209 438 A C 1.139 178.668 177.584 -0.091 0.000 1.168 438 A CA 0.461 52.514 52.037 0.028 0.000 0.804 438 A CB -0.110 18.941 19.000 0.086 0.000 0.834 438 A HN 0.244 nan 8.150 nan 0.000 0.482 439 A N -0.041 122.794 122.820 0.026 0.000 2.386 439 A HA 0.426 4.751 4.320 0.008 0.000 0.246 439 A C 0.262 177.809 177.584 -0.061 0.000 1.089 439 A CA -0.235 51.804 52.037 0.004 0.000 0.790 439 A CB 0.123 19.236 19.000 0.188 0.000 1.042 439 A HN 0.398 nan 8.150 nan 0.000 0.497 440 Q N 0.360 120.121 119.800 -0.066 0.000 2.352 440 Q HA 0.319 4.663 4.340 0.008 0.000 0.260 440 Q C -2.068 173.924 176.000 -0.014 0.000 0.976 440 Q CA -1.156 54.618 55.803 -0.049 0.000 0.881 440 Q CB -0.219 28.492 28.738 -0.044 0.000 1.235 440 Q HN 0.473 nan 8.270 nan 0.000 0.419 441 P HA 0.224 nan 4.420 nan 0.000 0.271 441 P C -2.159 175.140 177.300 -0.003 0.000 1.218 441 P CA -0.835 62.261 63.100 -0.006 0.000 0.780 441 P CB -0.188 31.506 31.700 -0.009 0.000 0.901 442 P HA 0.238 nan 4.420 nan 0.000 0.281 442 P C -0.513 176.787 177.300 -0.001 0.000 1.281 442 P CA -0.215 62.886 63.100 0.001 0.000 0.811 442 P CB 0.291 31.993 31.700 0.003 0.000 1.154 443 H N -1.226 117.843 119.070 -0.002 0.000 2.819 443 H HA 0.376 4.937 4.556 0.008 0.000 0.303 443 H C 0.038 175.365 175.328 -0.002 0.000 1.058 443 H CA -0.674 55.373 56.048 -0.003 0.000 1.471 443 H CB -0.649 29.111 29.762 -0.003 0.000 1.480 443 H HN 0.564 nan 8.280 nan 0.000 0.517 444 C N 6.666 125.965 119.300 -0.002 0.000 2.307 444 C HA 0.468 4.932 4.460 0.008 0.000 0.340 444 C C -0.665 174.323 174.990 -0.002 0.000 1.275 444 C CA -1.255 57.761 59.018 -0.002 0.000 1.811 444 C CB 0.182 27.921 27.740 -0.002 0.000 2.372 444 C HN 1.076 nan 8.230 nan 0.000 0.531 474 Y N 1.447 121.790 120.300 0.073 0.000 2.597 474 Y HA 0.368 4.921 4.550 0.005 0.000 0.336 474 Y C -0.357 175.610 175.900 0.111 0.000 1.216 474 Y CA 0.576 58.735 58.100 0.099 0.000 1.463 474 Y CB 0.656 39.203 38.460 0.145 0.000 1.303 474 Y HN -0.227 nan 8.280 nan 0.000 0.576 475 V N 5.660 125.304 119.914 -0.449 0.000 2.531 475 V HA 0.174 4.299 4.120 0.008 0.000 0.301 475 V C -0.573 175.183 176.094 -0.563 0.000 1.034 475 V CA -1.382 60.730 62.300 -0.313 0.000 0.865 475 V CB 1.188 32.917 31.823 -0.157 0.000 0.995 475 V HN 0.930 nan 8.190 nan 0.000 0.424 476 C N 7.992 127.152 119.300 -0.234 0.000 2.633 476 C HA 0.219 4.684 4.460 0.008 0.000 0.415 476 C C -1.266 173.656 174.990 -0.114 0.000 1.393 476 C CA -0.517 58.427 59.018 -0.123 0.000 1.700 476 C CB -0.761 27.015 27.740 0.060 0.000 2.541 476 C HN 0.672 nan 8.230 nan 0.000 0.603 477 P HA 0.131 nan 4.420 nan 0.000 0.276 477 P C 0.737 178.074 177.300 0.061 0.000 1.252 477 P CA -0.448 62.654 63.100 0.002 0.000 0.802 477 P CB 0.669 32.370 31.700 0.002 0.000 1.035 478 L N 1.240 122.535 121.223 0.121 0.000 2.081 478 L HA -0.210 4.135 4.340 0.008 0.000 0.212 478 L C 2.290 179.209 176.870 0.082 0.000 1.080 478 L CA 1.992 56.918 54.840 0.144 0.000 0.754 478 L CB -0.711 41.429 42.059 0.135 0.000 0.893 478 L HN 0.362 nan 8.230 nan 0.000 0.433 479 Q N -0.465 119.366 119.800 0.051 0.000 2.403 479 Q HA 0.130 4.475 4.340 0.008 0.000 0.203 479 Q C 0.877 176.879 176.000 0.004 0.000 0.932 479 Q CA 0.277 56.098 55.803 0.030 0.000 0.945 479 Q CB -0.057 28.696 28.738 0.025 0.000 1.045 479 Q HN 0.592 nan 8.270 nan 0.000 0.511 480 G N 1.200 109.994 108.800 -0.010 0.000 2.491 480 G HA2 0.188 4.152 3.960 0.008 0.000 0.242 480 G HA3 0.188 4.152 3.960 0.008 0.000 0.242 480 G C -0.050 174.756 174.900 -0.157 0.000 1.266 480 G CA -0.180 44.875 45.100 -0.075 0.000 0.844 480 G HN 0.204 nan 8.290 nan 0.000 0.571 481 S N 0.652 116.223 115.700 -0.215 0.000 2.739 481 S HA 0.742 5.216 4.470 0.008 0.000 0.306 481 S C -0.636 173.705 174.600 -0.432 0.000 1.115 481 S CA -0.913 57.161 58.200 -0.210 0.000 0.985 481 S CB 1.693 64.838 63.200 -0.092 0.000 1.133 481 S HN 0.720 nan 8.310 nan 0.000 0.541 482 H N -0.871 118.161 119.070 -0.064 0.000 2.797 482 H HA 0.823 5.384 4.556 0.009 0.000 0.372 482 H C -0.419 174.860 175.328 -0.081 0.000 1.168 482 H CA -0.360 55.642 56.048 -0.077 0.000 1.163 482 H CB 1.923 31.651 29.762 -0.058 0.000 1.778 482 H HN 1.008 nan 8.280 nan 0.000 0.551 483 A N 1.970 124.804 122.820 0.024 0.000 2.435 483 A HA 0.568 4.893 4.320 0.008 0.000 0.304 483 A C -1.171 176.407 177.584 -0.009 0.000 1.064 483 A CA -0.775 51.248 52.037 -0.024 0.000 0.727 483 A CB 0.992 19.937 19.000 -0.091 0.000 1.284 483 A HN 0.592 nan 8.150 nan 0.000 0.415 484 L N 1.421 122.641 121.223 -0.003 0.000 2.305 484 L HA 0.262 4.607 4.340 0.008 0.000 0.281 484 L C 0.553 177.407 176.870 -0.027 0.000 1.085 484 L CA -0.553 54.303 54.840 0.027 0.000 0.813 484 L CB 1.068 43.166 42.059 0.065 0.000 1.157 484 L HN 0.815 nan 8.230 nan 0.000 0.436 485 C N 3.046 122.341 119.300 -0.008 0.000 2.633 485 C HA -0.007 4.458 4.460 0.008 0.000 0.415 485 C C 1.991 176.874 174.990 -0.178 0.000 1.393 485 C CA -0.118 58.846 59.018 -0.090 0.000 1.700 485 C CB 0.042 27.794 27.740 0.020 0.000 2.541 485 C HN 0.959 nan 8.230 nan 0.000 0.603 486 T N 3.967 118.260 114.554 -0.434 0.000 2.881 486 T HA -0.168 4.186 4.350 0.008 0.000 0.270 486 T C 1.721 176.239 174.700 -0.304 0.000 1.068 486 T CA 1.893 63.745 62.100 -0.413 0.000 1.131 486 T CB -0.158 68.189 68.868 -0.869 0.000 0.871 486 T HN 0.959 nan 8.240 nan 0.000 0.479 487 C N 0.933 120.082 119.300 -0.252 0.000 2.602 487 C HA 0.060 4.525 4.460 0.008 0.000 0.282 487 C C 3.047 177.637 174.990 -0.668 0.000 1.313 487 C CA 0.591 59.461 59.018 -0.247 0.000 1.699 487 C CB -1.183 26.601 27.740 0.073 0.000 2.124 487 C HN 0.772 nan 8.230 nan 0.000 0.509 488 C N -1.423 117.607 119.300 -0.449 0.000 2.799 488 C HA 0.503 4.968 4.460 0.008 0.000 0.267 488 C C 1.475 176.284 174.990 -0.301 0.000 1.257 488 C CA 0.090 58.871 59.018 -0.395 0.000 1.702 488 C CB -1.920 25.770 27.740 -0.084 0.000 1.934 488 C HN 0.643 nan 8.230 nan 0.000 0.594 489 F N -0.039 119.925 119.950 0.024 0.000 2.825 489 F HA -0.177 4.355 4.527 0.008 0.000 0.358 489 F C 0.519 176.335 175.800 0.026 0.000 0.639 489 F CA 1.167 59.171 58.000 0.007 0.000 1.153 489 F CB -2.566 36.434 39.000 -0.001 0.000 1.610 489 F HN 0.454 nan 8.300 nan 0.000 0.305 490 Q N 2.571 122.475 119.800 0.172 0.000 2.235 490 Q HA 0.371 4.716 4.340 0.008 0.000 0.250 490 Q C -2.068 174.043 176.000 0.186 0.000 0.909 490 Q CA -1.926 53.975 55.803 0.162 0.000 0.910 490 Q CB 1.173 29.999 28.738 0.148 0.000 1.223 490 Q HN -0.062 nan 8.270 nan 0.000 0.432 491 P HA 0.009 nan 4.420 nan 0.000 0.271 491 P C -0.940 176.549 177.300 0.315 0.000 1.218 491 P CA 0.190 63.382 63.100 0.153 0.000 0.780 491 P CB 0.580 32.292 31.700 0.020 0.000 0.901 492 M N 0.838 120.542 119.600 0.173 0.000 2.550 492 M HA 0.629 5.113 4.480 0.008 0.000 0.292 492 M C -3.018 173.211 176.300 -0.118 0.000 1.221 492 M CA -2.876 52.382 55.300 -0.071 0.000 0.873 492 M CB 2.484 34.733 32.600 -0.585 0.000 1.727 492 M HN -0.050 nan 8.290 nan 0.000 0.459 493 P HA 0.034 nan 4.420 nan 0.000 0.268 493 P C -1.119 175.905 177.300 -0.461 0.000 1.204 493 P CA 0.326 63.222 63.100 -0.341 0.000 0.768 493 P CB 0.341 31.910 31.700 -0.218 0.000 0.842 494 D N 3.556 123.748 120.400 -0.347 0.000 2.453 494 D HA 0.067 4.711 4.640 0.008 0.000 0.223 494 D C 0.480 176.620 176.300 -0.267 0.000 1.183 494 D CA -0.121 53.707 54.000 -0.287 0.000 0.933 494 D CB -0.038 40.651 40.800 -0.187 0.000 1.038 494 D HN 0.202 nan 8.370 nan 0.000 0.513 495 R N 2.587 122.886 120.500 -0.334 0.000 2.552 495 R HA 0.242 4.586 4.340 0.008 0.000 0.314 495 R C 1.633 177.820 176.300 -0.187 0.000 1.041 495 R CA -0.273 55.666 56.100 -0.267 0.000 1.076 495 R CB 0.721 30.799 30.300 -0.370 0.000 1.290 495 R HN 0.182 nan 8.270 nan 0.000 0.563 496 R N 0.122 120.523 120.500 -0.164 0.000 2.075 496 R HA -0.063 4.281 4.340 0.008 0.000 0.232 496 R C 1.926 178.180 176.300 -0.077 0.000 1.126 496 R CA 1.233 57.266 56.100 -0.112 0.000 0.963 496 R CB -0.192 30.048 30.300 -0.100 0.000 0.858 496 R HN 0.013 nan 8.270 nan 0.000 0.435 497 V N 1.316 121.187 119.914 -0.072 0.000 2.343 497 V HA -0.245 3.880 4.120 0.008 0.000 0.247 497 V C 2.338 178.407 176.094 -0.042 0.000 1.051 497 V CA 1.954 64.225 62.300 -0.048 0.000 1.036 497 V CB -0.503 31.296 31.823 -0.041 0.000 0.654 497 V HN 0.414 nan 8.190 nan 0.000 0.451 498 E N 0.551 120.720 120.200 -0.052 0.000 2.118 498 E HA -0.306 4.048 4.350 0.008 0.000 0.195 498 E C 2.392 178.970 176.600 -0.036 0.000 0.992 498 E CA 1.630 58.006 56.400 -0.039 0.000 0.804 498 E CB -0.138 29.532 29.700 -0.050 0.000 0.741 498 E HN 0.530 nan 8.360 nan 0.000 0.458 499 R N 0.553 121.023 120.500 -0.050 0.000 2.115 499 R HA -0.145 4.200 4.340 0.008 0.000 0.230 499 R C 1.945 178.232 176.300 -0.022 0.000 1.111 499 R CA 1.655 57.733 56.100 -0.038 0.000 0.976 499 R CB -0.009 30.263 30.300 -0.046 0.000 0.870 499 R HN 0.243 nan 8.270 nan 0.000 0.445 500 E N -0.147 120.039 120.200 -0.023 0.000 2.160 500 E HA -0.210 4.144 4.350 0.008 0.000 0.195 500 E C 1.579 178.174 176.600 -0.007 0.000 0.991 500 E CA 1.037 57.429 56.400 -0.013 0.000 0.810 500 E CB 0.112 29.804 29.700 -0.014 0.000 0.742 500 E HN 0.422 nan 8.360 nan 0.000 0.466 501 Q N -0.092 119.703 119.800 -0.008 0.000 2.319 501 Q HA 0.060 4.405 4.340 0.008 0.000 0.209 501 Q C -0.195 175.806 176.000 0.000 0.000 0.884 501 Q CA 0.362 56.164 55.803 -0.002 0.000 0.938 501 Q CB 0.971 29.709 28.738 -0.000 0.000 1.098 501 Q HN 0.036 nan 8.270 nan 0.000 0.517 502 D N 0.115 120.513 120.400 -0.003 0.000 2.381 502 D HA 0.217 4.861 4.640 0.008 0.000 0.245 502 D C -2.249 174.049 176.300 -0.003 0.000 1.297 502 D CA -1.809 52.191 54.000 0.000 0.000 0.931 502 D CB 1.420 42.222 40.800 0.003 0.000 1.334 502 D HN -0.227 nan 8.370 nan 0.000 0.535 503 P HA -0.044 nan 4.420 nan 0.000 0.229 503 P C 1.270 178.572 177.300 0.002 0.000 1.150 503 P CA 0.609 63.710 63.100 0.002 0.000 0.765 503 P CB 0.250 31.954 31.700 0.005 0.000 0.783 504 R N -0.731 119.770 120.500 0.002 0.000 2.096 504 R HA -0.021 4.323 4.340 0.008 0.000 0.235 504 R C 0.444 176.743 176.300 -0.001 0.000 1.127 504 R CA 0.547 56.648 56.100 0.002 0.000 0.968 504 R CB -0.726 29.578 30.300 0.006 0.000 0.861 504 R HN 0.088 nan 8.270 nan 0.000 0.440 505 V N 2.310 122.222 119.914 -0.004 0.000 2.599 505 V HA 0.044 4.168 4.120 0.008 0.000 0.300 505 V C 0.666 176.769 176.094 0.015 0.000 1.034 505 V CA -0.446 61.854 62.300 -0.001 0.000 1.115 505 V CB 0.813 32.619 31.823 -0.028 0.000 0.934 505 V HN 0.277 nan 8.190 nan 0.000 0.485 506 A N 8.073 130.921 122.820 0.048 0.000 2.483 506 A HA 0.455 4.780 4.320 0.008 0.000 0.238 506 A C -2.097 175.519 177.584 0.053 0.000 1.070 506 A CA -0.954 51.116 52.037 0.055 0.000 0.770 506 A CB -0.360 18.676 19.000 0.060 0.000 1.008 506 A HN 0.726 nan 8.150 nan 0.000 0.497 507 P HA 0.169 nan 4.420 nan 0.000 0.269 507 P C -0.308 177.004 177.300 0.021 0.000 1.209 507 P CA 0.248 63.360 63.100 0.021 0.000 0.776 507 P CB 0.437 32.158 31.700 0.034 0.000 0.876 508 Q N 0.370 120.161 119.800 -0.015 0.000 2.093 508 Q HA 0.115 4.459 4.340 0.008 0.000 0.217 508 Q C 0.023 176.031 176.000 0.013 0.000 0.785 508 Q CA -0.145 55.632 55.803 -0.043 0.000 1.038 508 Q CB 0.731 29.354 28.738 -0.191 0.000 1.190 508 Q HN 0.554 nan 8.270 nan 0.000 0.468 509 Q N -1.269 118.568 119.800 0.061 0.000 2.482 509 Q HA 0.419 4.764 4.340 0.008 0.000 0.286 509 Q C -1.089 174.995 176.000 0.140 0.000 1.007 509 Q CA -0.937 54.936 55.803 0.117 0.000 0.801 509 Q CB 1.373 30.132 28.738 0.035 0.000 1.455 509 Q HN 0.105 nan 8.270 nan 0.000 0.398 510 C N 1.318 120.740 119.300 0.203 0.000 2.585 510 C HA 0.606 5.071 4.460 0.008 0.000 0.406 510 C C 1.796 176.814 174.990 0.047 0.000 1.312 510 C CA 0.485 59.566 59.018 0.104 0.000 1.924 510 C CB -0.373 27.441 27.740 0.124 0.000 2.578 510 C HN 0.927 nan 8.230 nan 0.000 0.580 511 A N 4.707 127.533 122.820 0.010 0.000 2.024 511 A HA -0.039 4.286 4.320 0.008 0.000 0.220 511 A C 1.863 179.435 177.584 -0.020 0.000 1.164 511 A CA 2.303 54.336 52.037 -0.006 0.000 0.643 511 A CB -0.364 18.628 19.000 -0.013 0.000 0.806 511 A HN 0.882 nan 8.150 nan 0.000 0.451 512 V N -0.836 119.060 119.914 -0.030 0.000 2.341 512 V HA -0.183 3.942 4.120 0.008 0.000 0.240 512 V C 2.719 178.802 176.094 -0.018 0.000 1.035 512 V CA 1.684 63.958 62.300 -0.043 0.000 1.033 512 V CB -0.542 31.238 31.823 -0.072 0.000 0.678 512 V HN 0.853 nan 8.190 nan 0.000 0.464 513 C N -0.861 118.444 119.300 0.009 0.000 2.563 513 C HA 0.355 4.820 4.460 0.008 0.000 0.268 513 C C 1.668 176.680 174.990 0.036 0.000 1.365 513 C CA -0.256 58.779 59.018 0.029 0.000 1.754 513 C CB -1.054 26.722 27.740 0.059 0.000 1.932 513 C HN 0.574 nan 8.230 nan 0.000 0.536 514 L N -1.199 120.050 121.223 0.044 0.000 4.759 514 L HA -0.192 4.153 4.340 0.008 0.000 0.419 514 L C -0.209 176.674 176.870 0.023 0.000 1.093 514 L CA 0.601 55.458 54.840 0.028 0.000 1.037 514 L CB -2.088 39.973 42.059 0.003 0.000 2.095 514 L HN 0.496 nan 8.230 nan 0.000 0.739 515 Q N 0.887 120.721 119.800 0.057 0.000 2.327 515 Q HA 0.359 4.704 4.340 0.008 0.000 0.254 515 Q C -2.078 173.835 176.000 -0.144 0.000 0.952 515 Q CA -1.592 54.177 55.803 -0.057 0.000 0.884 515 Q CB 0.607 29.304 28.738 -0.069 0.000 1.224 515 Q HN 0.025 nan 8.270 nan 0.000 0.422 516 P HA 0.304 nan 4.420 nan 0.000 0.280 516 P C -1.020 175.950 177.300 -0.551 0.000 1.244 516 P CA 0.031 62.971 63.100 -0.267 0.000 0.784 516 P CB 0.409 31.982 31.700 -0.211 0.000 0.913 517 F N 0.601 120.534 119.950 -0.028 0.000 2.591 517 F HA 0.241 4.772 4.527 0.007 0.000 0.309 517 F C 1.168 176.968 175.800 -0.000 0.000 1.098 517 F CA -0.573 57.426 58.000 -0.001 0.000 0.937 517 F CB 1.291 40.304 39.000 0.022 0.000 1.250 517 F HN 0.374 nan 8.300 nan 0.000 0.447 518 C N -0.915 118.519 119.300 0.224 0.000 2.799 518 C HA 0.130 4.594 4.460 0.008 0.000 0.267 518 C C 2.317 177.449 174.990 0.237 0.000 1.257 518 C CA 0.274 59.368 59.018 0.126 0.000 1.702 518 C CB -1.663 26.208 27.740 0.217 0.000 1.934 518 C HN 1.028 nan 8.230 nan 0.000 0.594 519 H N 1.501 120.691 119.070 0.200 0.000 2.319 519 H HA -0.007 4.554 4.556 0.009 0.000 0.299 519 H C 1.939 177.361 175.328 0.156 0.000 1.092 519 H CA 2.234 58.394 56.048 0.187 0.000 1.302 519 H CB -0.291 29.548 29.762 0.129 0.000 1.373 519 H HN 0.480 nan 8.280 nan 0.000 0.497 520 L N -0.960 120.323 121.223 0.101 0.000 2.141 520 L HA -0.179 4.166 4.340 0.008 0.000 0.209 520 L C 2.084 178.956 176.870 0.005 0.000 1.094 520 L CA 1.138 55.989 54.840 0.018 0.000 0.763 520 L CB -0.449 41.652 42.059 0.070 0.000 0.908 520 L HN 0.350 nan 8.230 nan 0.000 0.437 521 Y N 0.425 120.659 120.300 -0.110 0.000 2.133 521 Y HA -0.261 4.293 4.550 0.006 0.000 0.287 521 Y C 1.637 177.511 175.900 -0.044 0.000 1.134 521 Y CA 1.869 59.852 58.100 -0.196 0.000 1.133 521 Y CB 0.109 38.294 38.460 -0.458 0.000 0.987 521 Y HN 0.389 nan 8.280 nan 0.000 0.502 522 W N -1.398 119.867 121.300 -0.058 0.000 1.213 522 W HA 0.581 5.246 4.660 0.008 0.000 0.194 522 W C 0.023 176.492 176.519 -0.084 0.000 0.748 522 W CA -1.123 56.143 57.345 -0.132 0.000 0.971 522 W CB -0.612 28.807 29.460 -0.070 0.000 0.862 522 W HN 0.349 nan 8.180 nan 0.000 0.427 523 G N 1.566 110.510 108.800 0.241 0.000 3.445 523 G HA2 -0.044 3.921 3.960 0.008 0.000 0.680 523 G HA3 -0.044 3.921 3.960 0.008 0.000 0.680 523 G C -0.436 174.647 174.900 0.305 0.000 0.972 523 G CA -0.489 44.643 45.100 0.054 0.000 0.798 523 G HN 0.825 nan 8.290 nan 0.000 0.461 524 C N 2.660 122.269 119.300 0.515 0.000 2.405 524 C HA 0.913 5.377 4.460 0.008 0.000 0.365 524 C C 0.907 176.030 174.990 0.221 0.000 1.233 524 C CA 0.451 59.692 59.018 0.371 0.000 2.230 524 C CB 0.737 28.685 27.740 0.347 0.000 2.443 524 C HN 1.052 nan 8.230 nan 0.000 0.556 525 T N 5.432 120.051 114.554 0.109 0.000 2.890 525 T HA 0.589 4.943 4.350 0.008 0.000 0.295 525 T C -0.715 173.989 174.700 0.008 0.000 0.993 525 T CA -0.357 61.772 62.100 0.049 0.000 0.979 525 T CB 0.708 69.591 68.868 0.025 0.000 0.967 525 T HN 0.850 nan 8.240 nan 0.000 0.441 526 R N 1.891 122.379 120.500 -0.020 0.000 2.633 526 R HA 0.314 4.658 4.340 0.008 0.000 0.255 526 R C -1.223 175.036 176.300 -0.068 0.000 1.106 526 R CA -0.507 55.563 56.100 -0.051 0.000 0.959 526 R CB 1.270 31.514 30.300 -0.094 0.000 1.259 526 R HN 0.590 nan 8.270 nan 0.000 0.453 527 T N 2.176 116.698 114.554 -0.054 0.000 2.784 527 T HA 0.322 4.676 4.350 0.008 0.000 0.291 527 T C 1.130 175.762 174.700 -0.113 0.000 0.942 527 T CA 1.388 63.453 62.100 -0.058 0.000 1.161 527 T CB 0.875 69.724 68.868 -0.032 0.000 0.885 527 T HN 0.860 nan 8.240 nan 0.000 0.534 528 G N 1.892 110.589 108.800 -0.173 0.000 2.231 528 G HA2 -0.223 3.741 3.960 0.008 0.000 0.206 528 G HA3 -0.223 3.741 3.960 0.008 0.000 0.206 528 G C 0.475 175.045 174.900 -0.550 0.000 0.996 528 G CA -0.239 44.665 45.100 -0.326 0.000 0.645 528 G HN 0.896 nan 8.290 nan 0.000 0.498 529 C N 1.854 120.931 119.300 -0.371 0.000 2.325 529 C HA 0.750 5.215 4.460 0.008 0.000 0.347 529 C C 1.453 176.279 174.990 -0.273 0.000 1.263 529 C CA -0.639 58.156 59.018 -0.371 0.000 1.806 529 C CB -0.834 26.784 27.740 -0.203 0.000 2.405 529 C HN 0.339 nan 8.230 nan 0.000 0.537 530 Y N 3.451 123.636 120.300 -0.192 0.000 2.466 530 Y HA 0.319 4.874 4.550 0.007 0.000 0.272 530 Y C 1.666 177.436 175.900 -0.216 0.000 1.169 530 Y CA 0.293 58.306 58.100 -0.145 0.000 1.285 530 Y CB -0.573 37.831 38.460 -0.095 0.000 1.078 530 Y HN 1.056 nan 8.280 nan 0.000 0.523 531 G N -0.144 108.480 108.800 -0.293 0.000 2.607 531 G HA2 -0.148 3.817 3.960 0.008 0.000 0.613 531 G HA3 -0.148 3.817 3.960 0.008 0.000 0.613 531 G C 0.342 174.988 174.900 -0.423 0.000 1.099 531 G CA -0.573 44.020 45.100 -0.845 0.000 1.280 531 G HN 0.459 nan 8.290 nan 0.000 0.573 532 C N 0.170 119.274 119.300 -0.325 0.000 2.539 532 C HA 0.633 5.097 4.460 0.008 0.000 0.271 532 C C 0.702 175.493 174.990 -0.332 0.000 1.412 532 C CA -0.339 58.534 59.018 -0.241 0.000 1.729 532 C CB -1.317 26.357 27.740 -0.109 0.000 1.739 532 C HN 1.060 nan 8.230 nan 0.000 0.570 533 L N 0.699 121.871 121.223 -0.086 0.000 2.526 533 L HA 0.808 5.153 4.340 0.008 0.000 0.263 533 L C -0.721 176.207 176.870 0.096 0.000 0.943 533 L CA -0.009 54.807 54.840 -0.039 0.000 0.859 533 L CB 1.765 43.862 42.059 0.063 0.000 1.313 533 L HN 0.339 nan 8.230 nan 0.000 0.406 534 A N 4.225 127.082 122.820 0.062 0.000 2.590 534 A HA 0.791 5.116 4.320 0.008 0.000 0.294 534 A C -3.091 174.552 177.584 0.099 0.000 1.046 534 A CA -1.078 51.022 52.037 0.106 0.000 0.684 534 A CB 1.188 20.268 19.000 0.134 0.000 1.279 534 A HN 0.387 nan 8.150 nan 0.000 0.415 535 P HA 0.093 nan 4.420 nan 0.000 0.265 535 P C 0.842 178.267 177.300 0.209 0.000 1.193 535 P CA -0.051 63.126 63.100 0.128 0.000 0.765 535 P CB 0.182 31.942 31.700 0.099 0.000 0.823 536 F N 3.928 123.900 119.950 0.037 0.000 2.085 536 F HA -0.294 4.237 4.527 0.007 0.000 0.299 536 F C 2.012 177.850 175.800 0.063 0.000 1.096 536 F CA 1.787 59.816 58.000 0.048 0.000 1.227 536 F CB -1.244 37.789 39.000 0.056 0.000 0.983 536 F HN 0.418 nan 8.300 nan 0.000 0.482 537 C N -0.526 118.844 119.300 0.117 0.000 2.419 537 C HA -0.041 4.424 4.460 0.008 0.000 0.283 537 C C 1.954 176.953 174.990 0.016 0.000 1.373 537 C CA 0.857 59.857 59.018 -0.029 0.000 1.781 537 C CB -1.177 26.546 27.740 -0.029 0.000 1.886 537 C HN 0.432 nan 8.230 nan 0.000 0.520 538 E N 0.119 120.368 120.200 0.082 0.000 2.498 538 E HA 0.269 4.624 4.350 0.008 0.000 0.203 538 E C 0.354 177.028 176.600 0.123 0.000 1.013 538 E CA -0.287 56.155 56.400 0.070 0.000 0.927 538 E CB 0.082 29.822 29.700 0.066 0.000 1.012 538 E HN 0.609 nan 8.360 nan 0.000 0.482 539 L N 3.009 124.344 121.223 0.187 0.000 2.513 539 L HA 0.035 4.380 4.340 0.008 0.000 0.272 539 L C -0.185 176.838 176.870 0.254 0.000 1.187 539 L CA 0.117 55.079 54.840 0.203 0.000 0.895 539 L CB 0.221 42.422 42.059 0.236 0.000 1.147 539 L HN -0.175 nan 8.230 nan 0.000 0.483 540 N N 6.087 124.919 118.700 0.219 0.000 2.422 540 N HA 0.194 4.939 4.740 0.008 0.000 0.264 540 N C 0.396 175.992 175.510 0.144 0.000 1.063 540 N CA -0.105 53.097 53.050 0.254 0.000 0.959 540 N CB 1.325 39.914 38.487 0.169 0.000 1.087 540 N HN 0.672 nan 8.380 nan 0.000 0.483 541 L N 0.859 121.977 121.223 -0.176 0.000 2.693 541 L HA 0.313 4.657 4.340 0.008 0.000 0.235 541 L C 0.946 177.557 176.870 -0.431 0.000 1.127 541 L CA -0.214 54.416 54.840 -0.351 0.000 0.914 541 L CB -0.139 41.336 42.059 -0.973 0.000 1.193 541 L HN 0.683 nan 8.230 nan 0.000 0.502 542 G N 0.138 108.501 108.800 -0.729 0.000 2.675 542 G HA2 -0.196 3.768 3.960 0.008 0.000 0.686 542 G HA3 -0.196 3.768 3.960 0.008 0.000 0.686 542 G C -0.232 174.386 174.900 -0.469 0.000 1.215 542 G CA -0.491 44.026 45.100 -0.973 0.000 0.777 542 G HN 0.044 nan 8.290 nan 0.000 0.638 543 D N 0.282 120.516 120.400 -0.277 0.000 2.228 543 D HA -0.077 4.568 4.640 0.008 0.000 0.203 543 D C 1.999 178.255 176.300 -0.073 0.000 0.988 543 D CA 1.435 55.395 54.000 -0.068 0.000 0.864 543 D CB 0.123 40.909 40.800 -0.024 0.000 0.928 543 D HN 0.578 nan 8.370 nan 0.000 0.469 544 K N 0.200 120.534 120.400 -0.110 0.000 2.498 544 K HA 0.099 4.424 4.320 0.008 0.000 0.207 544 K C 1.578 178.126 176.600 -0.087 0.000 1.033 544 K CA -0.139 56.114 56.287 -0.056 0.000 1.138 544 K CB 0.400 32.898 32.500 -0.004 0.000 0.860 544 K HN 0.224 nan 8.250 nan 0.000 0.490 545 C N -1.049 118.107 119.300 -0.241 0.000 2.437 545 C HA 0.064 4.528 4.460 0.008 0.000 0.283 545 C C 1.918 176.894 174.990 -0.024 0.000 1.424 545 C CA -0.026 58.847 59.018 -0.242 0.000 1.782 545 C CB -1.033 26.285 27.740 -0.703 0.000 1.833 545 C HN 0.403 nan 8.230 nan 0.000 0.532 546 L N 0.555 121.774 121.223 -0.007 0.000 2.418 546 L HA 0.100 4.444 4.340 0.008 0.000 0.218 546 L C 0.368 177.273 176.870 0.058 0.000 1.125 546 L CA 0.529 55.419 54.840 0.084 0.000 0.835 546 L CB -0.599 41.526 42.059 0.109 0.000 0.953 546 L HN 0.218 nan 8.230 nan 0.000 0.454 547 D N 1.499 121.922 120.400 0.039 0.000 2.412 547 D HA 0.183 4.827 4.640 0.008 0.000 0.257 547 D C 1.250 177.576 176.300 0.044 0.000 1.217 547 D CA 1.036 55.060 54.000 0.039 0.000 0.897 547 D CB 0.724 41.544 40.800 0.033 0.000 1.132 547 D HN 0.281 nan 8.370 nan 0.000 0.493 548 G N 1.912 110.738 108.800 0.044 0.000 2.203 548 G HA2 -0.341 3.624 3.960 0.008 0.000 0.263 548 G HA3 -0.341 3.624 3.960 0.008 0.000 0.263 548 G C 1.174 176.099 174.900 0.042 0.000 1.012 548 G CA 0.417 45.543 45.100 0.044 0.000 0.749 548 G HN 0.531 nan 8.290 nan 0.000 0.512 549 V N -0.283 119.656 119.914 0.041 0.000 2.594 549 V HA 0.096 4.221 4.120 0.008 0.000 0.253 549 V C 1.628 177.726 176.094 0.008 0.000 1.069 549 V CA 1.943 64.257 62.300 0.023 0.000 1.082 549 V CB -0.081 31.745 31.823 0.005 0.000 0.680 549 V HN 0.448 nan 8.190 nan 0.000 0.469 550 L N 2.601 123.845 121.223 0.035 0.000 2.375 550 L HA 0.360 4.705 4.340 0.008 0.000 0.276 550 L C 0.559 177.483 176.870 0.091 0.000 1.162 550 L CA -0.143 54.747 54.840 0.084 0.000 0.991 550 L CB -0.286 41.825 42.059 0.086 0.000 1.315 550 L HN 0.374 nan 8.230 nan 0.000 0.431 551 N N 2.948 121.688 118.700 0.068 0.000 2.721 551 N HA -0.252 4.493 4.740 0.008 0.000 0.249 551 N C 0.153 175.679 175.510 0.027 0.000 1.072 551 N CA 0.832 53.905 53.050 0.038 0.000 0.710 551 N CB -1.032 37.484 38.487 0.049 0.000 0.993 551 N HN 0.725 nan 8.380 nan 0.000 0.547 552 N N -1.729 116.989 118.700 0.030 0.000 2.708 552 N HA -0.223 4.522 4.740 0.008 0.000 0.251 552 N C -0.514 175.015 175.510 0.031 0.000 1.123 552 N CA 0.853 53.920 53.050 0.028 0.000 0.739 552 N CB -1.184 37.314 38.487 0.018 0.000 1.113 552 N HN 0.581 nan 8.380 nan 0.000 0.561 553 N N 0.864 119.589 118.700 0.041 0.000 2.527 553 N HA 0.191 4.935 4.740 0.008 0.000 0.236 553 N C 1.108 176.667 175.510 0.081 0.000 0.999 553 N CA 0.266 53.347 53.050 0.052 0.000 0.935 553 N CB 0.861 39.377 38.487 0.049 0.000 1.132 553 N HN 0.195 nan 8.380 nan 0.000 0.511 554 S N 3.539 119.293 115.700 0.089 0.000 2.402 554 S HA -0.169 4.306 4.470 0.008 0.000 0.229 554 S C 1.815 176.477 174.600 0.104 0.000 1.021 554 S CA 0.531 58.782 58.200 0.086 0.000 0.974 554 S CB -0.594 62.655 63.200 0.082 0.000 0.800 554 S HN 0.674 nan 8.310 nan 0.000 0.484 555 Y N 2.669 122.986 120.300 0.027 0.000 2.114 555 Y HA -0.103 4.452 4.550 0.008 0.000 0.284 555 Y C 2.577 178.494 175.900 0.028 0.000 1.143 555 Y CA 2.141 60.257 58.100 0.027 0.000 1.135 555 Y CB -0.238 38.236 38.460 0.025 0.000 0.980 555 Y HN 0.187 nan 8.280 nan 0.000 0.499 556 E N -0.313 119.996 120.200 0.183 0.000 2.072 556 E HA -0.157 4.197 4.350 0.008 0.000 0.191 556 E C 2.348 178.953 176.600 0.008 0.000 0.985 556 E CA 1.417 57.870 56.400 0.088 0.000 0.801 556 E CB -0.483 29.297 29.700 0.133 0.000 0.750 556 E HN 0.427 nan 8.360 nan 0.000 0.452 557 S N 1.532 117.249 115.700 0.028 0.000 2.383 557 S HA -0.128 4.347 4.470 0.008 0.000 0.227 557 S C 1.467 176.069 174.600 0.003 0.000 1.026 557 S CA 1.152 59.365 58.200 0.022 0.000 0.981 557 S CB -0.167 63.055 63.200 0.037 0.000 0.818 557 S HN 0.197 nan 8.310 nan 0.000 0.472 558 D N 1.488 121.869 120.400 -0.031 0.000 2.144 558 D HA 0.006 4.651 4.640 0.008 0.000 0.200 558 D C 1.787 178.044 176.300 -0.071 0.000 0.978 558 D CA 0.679 54.648 54.000 -0.052 0.000 0.833 558 D CB -0.348 40.400 40.800 -0.086 0.000 0.961 558 D HN 0.343 nan 8.370 nan 0.000 0.470 559 I N 0.353 120.846 120.570 -0.128 0.000 2.163 559 I HA -0.251 3.923 4.170 0.008 0.000 0.243 559 I C 2.302 178.426 176.117 0.012 0.000 1.085 559 I CA 0.551 61.794 61.300 -0.095 0.000 1.347 559 I CB -0.112 37.804 38.000 -0.141 0.000 1.044 559 I HN 0.020 nan 8.210 nan 0.000 0.408 560 L N 0.963 122.200 121.223 0.024 0.000 2.046 560 L HA -0.217 4.127 4.340 0.008 0.000 0.208 560 L C 2.381 179.337 176.870 0.143 0.000 1.077 560 L CA 1.911 56.809 54.840 0.097 0.000 0.747 560 L CB -0.640 41.459 42.059 0.067 0.000 0.896 560 L HN 0.070 nan 8.230 nan 0.000 0.432 561 K N -0.587 119.865 120.400 0.086 0.000 2.063 561 K HA -0.170 4.155 4.320 0.008 0.000 0.208 561 K C 1.959 178.607 176.600 0.079 0.000 1.048 561 K CA 1.473 57.810 56.287 0.084 0.000 0.928 561 K CB -0.273 32.261 32.500 0.056 0.000 0.713 561 K HN 0.410 nan 8.250 nan 0.000 0.442 562 N N 0.288 119.028 118.700 0.067 0.000 2.142 562 N HA -0.175 4.569 4.740 0.008 0.000 0.186 562 N C 1.674 177.236 175.510 0.086 0.000 1.023 562 N CA 1.071 54.154 53.050 0.055 0.000 0.852 562 N CB -0.308 38.197 38.487 0.031 0.000 0.998 562 N HN 0.251 nan 8.380 nan 0.000 0.424 563 Y N 1.788 122.100 120.300 0.020 0.000 2.128 563 Y HA -0.129 4.426 4.550 0.007 0.000 0.284 563 Y C 2.268 178.204 175.900 0.061 0.000 1.154 563 Y CA 1.416 59.541 58.100 0.042 0.000 1.149 563 Y CB -0.331 38.166 38.460 0.061 0.000 0.976 563 Y HN -0.030 nan 8.280 nan 0.000 0.505 564 L N -0.322 120.969 121.223 0.112 0.000 2.017 564 L HA -0.236 4.108 4.340 0.008 0.000 0.208 564 L C 2.838 179.676 176.870 -0.053 0.000 1.073 564 L CA 1.222 56.075 54.840 0.022 0.000 0.745 564 L CB -1.088 41.031 42.059 0.099 0.000 0.894 564 L HN 0.347 nan 8.230 nan 0.000 0.432 565 A N -0.411 122.400 122.820 -0.016 0.000 1.902 565 A HA -0.207 4.118 4.320 0.008 0.000 0.217 565 A C 2.356 179.904 177.584 -0.059 0.000 1.181 565 A CA 2.381 54.403 52.037 -0.025 0.000 0.623 565 A CB -0.977 18.023 19.000 -0.001 0.000 0.818 565 A HN 0.400 nan 8.150 nan 0.000 0.443 566 T N -0.444 114.060 114.554 -0.082 0.000 2.788 566 T HA -0.119 4.236 4.350 0.008 0.000 0.268 566 T C 1.883 176.498 174.700 -0.142 0.000 1.044 566 T CA 1.483 63.523 62.100 -0.100 0.000 1.139 566 T CB -0.213 68.597 68.868 -0.096 0.000 0.867 566 T HN 0.478 nan 8.240 nan 0.000 0.454 567 R N 0.185 120.552 120.500 -0.223 0.000 2.299 567 R HA 0.176 4.521 4.340 0.008 0.000 0.197 567 R C 1.597 177.825 176.300 -0.119 0.000 0.971 567 R CA 0.449 56.422 56.100 -0.213 0.000 1.030 567 R CB 0.049 30.149 30.300 -0.332 0.000 0.932 567 R HN 0.478 nan 8.270 nan 0.000 0.477 568 G N 1.259 110.003 108.800 -0.093 0.000 2.160 568 G HA2 -0.258 3.706 3.960 0.008 0.000 0.244 568 G HA3 -0.258 3.706 3.960 0.008 0.000 0.244 568 G C -0.060 174.804 174.900 -0.061 0.000 1.022 568 G CA -0.062 44.999 45.100 -0.065 0.000 0.741 568 G HN 0.159 nan 8.290 nan 0.000 0.508 569 L N 0.667 121.854 121.223 -0.061 0.000 2.334 569 L HA 0.752 5.097 4.340 0.008 0.000 0.272 569 L C 1.176 178.017 176.870 -0.048 0.000 1.020 569 L CA -0.464 54.344 54.840 -0.053 0.000 0.812 569 L CB 1.785 43.825 42.059 -0.032 0.000 1.264 569 L HN 0.351 nan 8.230 nan 0.000 0.439 570 T N -3.422 111.078 114.554 -0.089 0.000 2.897 570 T HA 0.169 4.524 4.350 0.008 0.000 0.278 570 T C 1.154 175.808 174.700 -0.077 0.000 0.981 570 T CA -0.738 61.292 62.100 -0.116 0.000 0.973 570 T CB 1.097 69.799 68.868 -0.275 0.000 1.092 570 T HN 0.805 nan 8.240 nan 0.000 0.543 571 W N 0.408 121.700 121.300 -0.014 0.000 2.392 571 W HA -0.006 4.658 4.660 0.007 0.000 0.279 571 W C 1.263 177.785 176.519 0.005 0.000 1.225 571 W CA 0.554 57.916 57.345 0.028 0.000 1.233 571 W CB -0.708 28.794 29.460 0.069 0.000 1.122 571 W HN 0.635 nan 8.180 nan 0.000 0.561 572 K N 1.124 121.057 120.400 -0.779 0.000 2.097 572 K HA -0.137 4.187 4.320 0.008 0.000 0.205 572 K C 1.815 178.249 176.600 -0.277 0.000 1.050 572 K CA 1.915 57.777 56.287 -0.708 0.000 0.938 572 K CB -0.359 31.576 32.500 -0.941 0.000 0.718 572 K HN 0.258 nan 8.250 nan 0.000 0.442 573 N N 0.873 119.437 118.700 -0.226 0.000 2.069 573 N HA -0.189 4.555 4.740 0.008 0.000 0.191 573 N C 1.877 177.340 175.510 -0.078 0.000 1.031 573 N CA 1.296 54.272 53.050 -0.124 0.000 0.852 573 N CB -0.073 38.355 38.487 -0.098 0.000 1.018 573 N HN 0.150 nan 8.380 nan 0.000 0.423 574 M N 0.659 120.199 119.600 -0.101 0.000 2.086 574 M HA -0.144 4.341 4.480 0.008 0.000 0.261 574 M C 2.054 178.318 176.300 -0.060 0.000 1.067 574 M CA 1.372 56.529 55.300 -0.239 0.000 1.116 574 M CB -0.038 32.329 32.600 -0.389 0.000 1.348 574 M HN 0.186 nan 8.290 nan 0.000 0.407 575 L N 0.344 121.623 121.223 0.093 0.000 2.012 575 L HA -0.170 4.175 4.340 0.008 0.000 0.210 575 L C 2.132 178.997 176.870 -0.009 0.000 1.073 575 L CA 2.359 57.275 54.840 0.127 0.000 0.748 575 L CB -1.223 40.958 42.059 0.202 0.000 0.891 575 L HN 0.345 nan 8.230 nan 0.000 0.431 576 T N -0.387 114.140 114.554 -0.044 0.000 2.652 576 T HA -0.173 4.181 4.350 0.008 0.000 0.267 576 T C 1.725 176.408 174.700 -0.028 0.000 1.039 576 T CA 1.641 63.706 62.100 -0.058 0.000 1.153 576 T CB -0.260 68.568 68.868 -0.066 0.000 0.863 576 T HN 0.350 nan 8.240 nan 0.000 0.428 577 E N 1.122 121.327 120.200 0.008 0.000 2.153 577 E HA -0.026 4.328 4.350 0.008 0.000 0.194 577 E C 2.552 179.163 176.600 0.018 0.000 0.988 577 E CA 0.736 57.159 56.400 0.038 0.000 0.811 577 E CB -0.421 29.365 29.700 0.144 0.000 0.746 577 E HN 0.402 nan 8.360 nan 0.000 0.466 578 S N 0.735 116.493 115.700 0.096 0.000 2.406 578 S HA 0.005 4.479 4.470 0.008 0.000 0.228 578 S C 2.080 176.715 174.600 0.059 0.000 1.020 578 S CA 0.450 58.750 58.200 0.166 0.000 0.965 578 S CB -0.055 63.358 63.200 0.355 0.000 0.798 578 S HN 0.187 nan 8.310 nan 0.000 0.488 579 L N 0.973 122.195 121.223 -0.001 0.000 2.156 579 L HA -0.023 4.321 4.340 0.008 0.000 0.208 579 L C 2.220 179.071 176.870 -0.032 0.000 1.095 579 L CA 0.578 55.402 54.840 -0.026 0.000 0.770 579 L CB -0.549 41.450 42.059 -0.100 0.000 0.914 579 L HN 0.193 nan 8.230 nan 0.000 0.439 580 V N 0.182 120.060 119.914 -0.060 0.000 2.295 580 V HA -0.279 3.846 4.120 0.008 0.000 0.246 580 V C 2.767 178.792 176.094 -0.117 0.000 1.049 580 V CA 1.845 64.103 62.300 -0.071 0.000 1.024 580 V CB -0.826 30.954 31.823 -0.071 0.000 0.648 580 V HN 0.476 nan 8.190 nan 0.000 0.447 581 A N -0.229 122.446 122.820 -0.242 0.000 1.933 581 A HA -0.199 4.126 4.320 0.008 0.000 0.218 581 A C 2.159 179.637 177.584 -0.177 0.000 1.175 581 A CA 2.066 53.861 52.037 -0.403 0.000 0.628 581 A CB -0.560 17.737 19.000 -1.172 0.000 0.814 581 A HN 0.457 nan 8.150 nan 0.000 0.444 582 L N -0.137 121.063 121.223 -0.039 0.000 2.017 582 L HA -0.205 4.140 4.340 0.008 0.000 0.208 582 L C 2.505 179.418 176.870 0.072 0.000 1.073 582 L CA 2.677 57.584 54.840 0.112 0.000 0.745 582 L CB -0.758 41.399 42.059 0.164 0.000 0.894 582 L HN 0.600 nan 8.230 nan 0.000 0.432 583 Q N -0.489 119.332 119.800 0.035 0.000 2.181 583 Q HA -0.221 4.124 4.340 0.008 0.000 0.205 583 Q C 2.001 178.014 176.000 0.022 0.000 0.980 583 Q CA 1.579 57.402 55.803 0.033 0.000 0.862 583 Q CB -0.017 28.731 28.738 0.017 0.000 0.905 583 Q HN 0.529 nan 8.270 nan 0.000 0.429 584 R N -1.256 119.244 120.500 -0.001 0.000 2.310 584 R HA 0.076 4.420 4.340 0.008 0.000 0.202 584 R C 1.088 177.397 176.300 0.016 0.000 0.933 584 R CA 0.507 56.605 56.100 -0.004 0.000 1.054 584 R CB 0.331 30.611 30.300 -0.034 0.000 0.985 584 R HN 0.465 nan 8.270 nan 0.000 0.489 585 G N 0.244 109.069 108.800 0.042 0.000 2.162 585 G HA2 -0.275 3.690 3.960 0.008 0.000 0.260 585 G HA3 -0.275 3.690 3.960 0.008 0.000 0.260 585 G C 0.779 175.734 174.900 0.092 0.000 0.976 585 G CA 0.374 45.516 45.100 0.070 0.000 0.655 585 G HN 0.218 nan 8.290 nan 0.000 0.533 586 V N -0.184 119.776 119.914 0.077 0.000 2.488 586 V HA 0.270 4.394 4.120 0.008 0.000 0.246 586 V C 1.337 177.656 176.094 0.376 0.000 1.046 586 V CA 1.318 63.693 62.300 0.125 0.000 1.053 586 V CB -0.372 31.445 31.823 -0.010 0.000 0.679 586 V HN 0.272 nan 8.190 nan 0.000 0.458 587 F N -0.269 119.715 119.950 0.056 0.000 2.432 587 F HA 0.697 5.229 4.527 0.008 0.000 0.329 587 F C 0.005 175.851 175.800 0.078 0.000 1.076 587 F CA -1.899 56.144 58.000 0.071 0.000 1.018 587 F CB 1.003 40.052 39.000 0.082 0.000 1.201 587 F HN -0.146 nan 8.300 nan 0.000 0.489 588 L N 2.668 124.030 121.223 0.232 0.000 2.354 588 L HA 0.617 4.961 4.340 0.008 0.000 0.264 588 L C -0.951 176.003 176.870 0.139 0.000 1.008 588 L CA -0.804 54.134 54.840 0.164 0.000 0.819 588 L CB 2.562 44.690 42.059 0.115 0.000 1.339 588 L HN 0.339 nan 8.230 nan 0.000 0.420 589 L N 0.161 121.470 121.223 0.143 0.000 2.333 589 L HA 0.376 4.720 4.340 0.008 0.000 0.269 589 L C 1.134 178.063 176.870 0.098 0.000 1.010 589 L CA -0.439 54.473 54.840 0.120 0.000 0.818 589 L CB 2.265 44.409 42.059 0.141 0.000 1.306 589 L HN 0.827 nan 8.230 nan 0.000 0.430 590 S N -1.366 114.372 115.700 0.063 0.000 2.474 590 S HA -0.091 4.383 4.470 0.008 0.000 0.235 590 S C 0.475 175.107 174.600 0.054 0.000 0.997 590 S CA 0.483 58.714 58.200 0.053 0.000 0.949 590 S CB -0.135 63.078 63.200 0.022 0.000 0.766 590 S HN 0.669 nan 8.310 nan 0.000 0.517 591 D N 1.057 121.474 120.400 0.029 0.000 2.472 591 D HA 0.209 4.854 4.640 0.008 0.000 0.234 591 D C 0.578 176.860 176.300 -0.030 0.000 1.088 591 D CA -1.043 52.930 54.000 -0.045 0.000 0.882 591 D CB 0.580 41.331 40.800 -0.082 0.000 1.037 591 D HN 0.396 nan 8.370 nan 0.000 0.520 592 Y N 2.836 123.158 120.300 0.037 0.000 2.569 592 Y HA 0.043 4.597 4.550 0.007 0.000 0.293 592 Y C 1.521 177.450 175.900 0.048 0.000 1.144 592 Y CA 0.633 58.761 58.100 0.046 0.000 1.321 592 Y CB -0.295 38.188 38.460 0.039 0.000 0.982 592 Y HN 0.193 nan 8.280 nan 0.000 0.558 593 R N 0.460 120.776 120.500 -0.306 0.000 2.193 593 R HA 0.119 4.464 4.340 0.008 0.000 0.213 593 R C 0.079 176.369 176.300 -0.017 0.000 1.055 593 R CA 0.464 56.461 56.100 -0.172 0.000 0.995 593 R CB -0.058 30.067 30.300 -0.291 0.000 0.893 593 R HN 0.157 nan 8.270 nan 0.000 0.459 594 V N 1.931 121.846 119.914 0.003 0.000 2.583 594 V HA 0.107 4.232 4.120 0.008 0.000 0.287 594 V C 0.680 176.861 176.094 0.145 0.000 1.051 594 V CA 0.000 62.334 62.300 0.057 0.000 1.010 594 V CB 1.277 33.119 31.823 0.032 0.000 0.988 594 V HN 0.365 nan 8.190 nan 0.000 0.478 595 T N 1.114 115.772 114.554 0.173 0.000 2.742 595 T HA 0.528 4.883 4.350 0.008 0.000 0.282 595 T C 1.161 176.026 174.700 0.275 0.000 1.025 595 T CA 0.025 62.242 62.100 0.196 0.000 1.020 595 T CB 1.572 70.517 68.868 0.128 0.000 1.317 595 T HN 0.660 nan 8.240 nan 0.000 0.538 596 G N -0.329 108.579 108.800 0.179 0.000 2.509 596 G HA2 -0.015 3.949 3.960 0.008 0.000 0.218 596 G HA3 -0.015 3.949 3.960 0.008 0.000 0.218 596 G C 0.746 175.740 174.900 0.157 0.000 1.124 596 G CA 0.464 45.641 45.100 0.128 0.000 0.776 596 G HN 0.747 nan 8.290 nan 0.000 0.547 597 D N -0.013 120.470 120.400 0.137 0.000 2.346 597 D HA 0.059 4.703 4.640 0.008 0.000 0.206 597 D C 1.098 177.468 176.300 0.116 0.000 1.001 597 D CA 0.296 54.360 54.000 0.108 0.000 0.871 597 D CB -0.041 40.804 40.800 0.074 0.000 0.943 597 D HN 0.053 nan 8.370 nan 0.000 0.518 598 T N 1.237 115.874 114.554 0.138 0.000 2.871 598 T HA 0.091 4.446 4.350 0.008 0.000 0.296 598 T C 0.541 175.284 174.700 0.071 0.000 0.998 598 T CA -0.152 61.999 62.100 0.086 0.000 1.162 598 T CB 1.362 70.264 68.868 0.057 0.000 0.947 598 T HN -0.224 nan 8.240 nan 0.000 0.536 599 V N 6.309 126.247 119.914 0.041 0.000 2.415 599 V HA 0.239 4.364 4.120 0.008 0.000 0.267 599 V C 0.319 176.404 176.094 -0.015 0.000 1.042 599 V CA 0.073 62.392 62.300 0.030 0.000 1.000 599 V CB -0.438 31.407 31.823 0.035 0.000 1.015 599 V HN 0.638 nan 8.190 nan 0.000 0.478 600 L N 5.117 126.310 121.223 -0.049 0.000 2.354 600 L HA 0.640 4.985 4.340 0.008 0.000 0.264 600 L C 0.307 177.070 176.870 -0.177 0.000 1.008 600 L CA -0.670 54.090 54.840 -0.133 0.000 0.819 600 L CB 2.158 44.060 42.059 -0.261 0.000 1.339 600 L HN 0.804 nan 8.230 nan 0.000 0.420 601 C N -1.041 118.107 119.300 -0.253 0.000 2.470 601 C HA 0.220 4.685 4.460 0.008 0.000 0.350 601 C C 1.712 176.550 174.990 -0.253 0.000 1.341 601 C CA -0.483 58.263 59.018 -0.454 0.000 2.440 601 C CB 0.292 27.634 27.740 -0.663 0.000 2.295 601 C HN 0.880 nan 8.230 nan 0.000 0.645 602 Y N 0.538 120.637 120.300 -0.335 0.000 2.128 602 Y HA -0.126 4.428 4.550 0.007 0.000 0.284 602 Y C 2.362 178.188 175.900 -0.123 0.000 1.154 602 Y CA 2.364 60.357 58.100 -0.179 0.000 1.149 602 Y CB -0.816 37.554 38.460 -0.150 0.000 0.976 602 Y HN 0.781 nan 8.280 nan 0.000 0.505 603 C N -0.630 118.626 119.300 -0.073 0.000 2.446 603 C HA -0.177 4.288 4.460 0.008 0.000 0.277 603 C C 2.978 177.858 174.990 -0.184 0.000 1.275 603 C CA 1.061 60.003 59.018 -0.126 0.000 1.727 603 C CB -1.656 26.117 27.740 0.056 0.000 2.010 603 C HN 0.795 nan 8.230 nan 0.000 0.486 604 C N 0.752 119.954 119.300 -0.165 0.000 2.466 604 C HA 0.048 4.512 4.460 0.008 0.000 0.278 604 C C 2.969 177.783 174.990 -0.292 0.000 1.288 604 C CA 1.234 60.141 59.018 -0.185 0.000 1.722 604 C CB -1.784 25.862 27.740 -0.157 0.000 2.017 604 C HN 0.769 nan 8.230 nan 0.000 0.488 605 G N 0.345 108.931 108.800 -0.358 0.000 2.418 605 G HA2 -0.198 3.767 3.960 0.008 0.000 0.217 605 G HA3 -0.198 3.767 3.960 0.008 0.000 0.217 605 G C 1.520 176.294 174.900 -0.209 0.000 1.158 605 G CA 0.800 45.624 45.100 -0.459 0.000 0.771 605 G HN 0.435 nan 8.290 nan 0.000 0.545 606 L N 0.649 121.703 121.223 -0.283 0.000 2.046 606 L HA 0.067 4.411 4.340 0.008 0.000 0.208 606 L C 2.765 179.631 176.870 -0.008 0.000 1.077 606 L CA 2.095 56.820 54.840 -0.192 0.000 0.747 606 L CB -0.553 41.213 42.059 -0.489 0.000 0.896 606 L HN 0.277 nan 8.230 nan 0.000 0.432 607 R N -1.258 119.196 120.500 -0.076 0.000 2.083 607 R HA -0.153 4.191 4.340 0.008 0.000 0.237 607 R C 2.224 178.539 176.300 0.025 0.000 1.137 607 R CA 1.903 57.985 56.100 -0.031 0.000 0.951 607 R CB -0.303 29.961 30.300 -0.060 0.000 0.851 607 R HN 0.377 nan 8.270 nan 0.000 0.434 608 S N 0.189 115.904 115.700 0.025 0.000 2.406 608 S HA -0.103 4.372 4.470 0.008 0.000 0.228 608 S C 1.356 176.165 174.600 0.347 0.000 1.020 608 S CA 0.958 59.244 58.200 0.145 0.000 0.965 608 S CB -0.362 62.879 63.200 0.070 0.000 0.798 608 S HN 0.391 nan 8.310 nan 0.000 0.488 609 F N 2.904 123.024 119.950 0.283 0.000 2.095 609 F HA -0.139 4.392 4.527 0.008 0.000 0.298 609 F C 2.176 178.052 175.800 0.127 0.000 1.104 609 F CA 1.513 59.665 58.000 0.253 0.000 1.232 609 F CB -0.316 38.783 39.000 0.165 0.000 0.987 609 F HN 0.022 nan 8.300 nan 0.000 0.475 610 R N 0.189 120.670 120.500 -0.032 0.000 2.096 610 R HA -0.143 4.202 4.340 0.008 0.000 0.235 610 R C 2.181 178.432 176.300 -0.081 0.000 1.127 610 R CA 1.727 57.739 56.100 -0.147 0.000 0.968 610 R CB -0.448 29.834 30.300 -0.030 0.000 0.861 610 R HN 0.455 nan 8.270 nan 0.000 0.440 611 E N 0.575 120.769 120.200 -0.010 0.000 2.072 611 E HA -0.160 4.194 4.350 0.008 0.000 0.191 611 E C 2.050 178.650 176.600 -0.001 0.000 0.985 611 E CA 0.962 57.363 56.400 0.001 0.000 0.801 611 E CB -0.047 29.668 29.700 0.026 0.000 0.750 611 E HN 0.291 nan 8.360 nan 0.000 0.452 612 L N 0.629 121.870 121.223 0.029 0.000 2.056 612 L HA -0.152 4.192 4.340 0.008 0.000 0.207 612 L C 2.566 179.421 176.870 -0.026 0.000 1.078 612 L CA 1.153 56.024 54.840 0.051 0.000 0.749 612 L CB -0.565 41.605 42.059 0.186 0.000 0.901 612 L HN 0.154 nan 8.230 nan 0.000 0.433 613 T N -1.269 113.192 114.554 -0.155 0.000 2.788 613 T HA -0.258 4.097 4.350 0.008 0.000 0.268 613 T C 1.694 176.367 174.700 -0.045 0.000 1.044 613 T CA 1.382 63.372 62.100 -0.183 0.000 1.139 613 T CB -0.364 68.212 68.868 -0.488 0.000 0.867 613 T HN 0.307 nan 8.240 nan 0.000 0.454 614 Y N 1.792 122.003 120.300 -0.147 0.000 2.181 614 Y HA -0.191 4.364 4.550 0.007 0.000 0.288 614 Y C 2.557 178.360 175.900 -0.162 0.000 1.146 614 Y CA 1.457 59.486 58.100 -0.117 0.000 1.164 614 Y CB -0.238 38.158 38.460 -0.105 0.000 0.982 614 Y HN 0.239 nan 8.280 nan 0.000 0.515 615 Q N -1.564 118.141 119.800 -0.158 0.000 2.119 615 Q HA -0.232 4.113 4.340 0.008 0.000 0.201 615 Q C 1.975 177.716 176.000 -0.433 0.000 0.972 615 Q CA 1.697 57.181 55.803 -0.532 0.000 0.847 615 Q CB -0.472 27.519 28.738 -1.245 0.000 0.903 615 Q HN 0.665 nan 8.270 nan 0.000 0.433 616 Y N 1.495 121.651 120.300 -0.240 0.000 2.128 616 Y HA -0.334 4.221 4.550 0.008 0.000 0.284 616 Y C 2.509 178.371 175.900 -0.064 0.000 1.154 616 Y CA 2.066 60.223 58.100 0.095 0.000 1.149 616 Y CB 0.003 38.545 38.460 0.136 0.000 0.976 616 Y HN -0.053 nan 8.280 nan 0.000 0.505 617 R N 0.801 121.297 120.500 -0.006 0.000 2.091 617 R HA -0.194 4.151 4.340 0.008 0.000 0.238 617 R C 2.181 178.302 176.300 -0.298 0.000 1.136 617 R CA 2.217 58.212 56.100 -0.175 0.000 0.959 617 R CB -0.854 29.312 30.300 -0.223 0.000 0.856 617 R HN 0.520 nan 8.270 nan 0.000 0.437 618 Q N -0.265 119.324 119.800 -0.352 0.000 2.197 618 Q HA -0.116 4.228 4.340 0.008 0.000 0.207 618 Q C 0.882 176.767 176.000 -0.192 0.000 0.984 618 Q CA 1.581 57.213 55.803 -0.285 0.000 0.869 618 Q CB -0.100 28.493 28.738 -0.242 0.000 0.906 618 Q HN 0.488 nan 8.270 nan 0.000 0.426 619 N N 0.026 118.613 118.700 -0.189 0.000 2.270 619 N HA 0.127 4.872 4.740 0.008 0.000 0.198 619 N C -0.347 175.022 175.510 -0.234 0.000 1.117 619 N CA 0.087 53.049 53.050 -0.147 0.000 0.845 619 N CB 0.567 39.034 38.487 -0.034 0.000 0.980 619 N HN 0.200 nan 8.380 nan 0.000 0.486 620 I N 2.881 123.257 120.570 -0.324 0.000 2.452 620 I HA 0.118 4.293 4.170 0.008 0.000 0.287 620 I C -1.997 173.985 176.117 -0.225 0.000 1.079 620 I CA -1.516 59.554 61.300 -0.384 0.000 1.387 620 I CB 0.477 38.097 38.000 -0.633 0.000 1.404 620 I HN -0.273 nan 8.210 nan 0.000 0.522 621 P HA 0.032 nan 4.420 nan 0.000 0.268 621 P C 0.461 177.719 177.300 -0.070 0.000 1.204 621 P CA -0.103 62.951 63.100 -0.077 0.000 0.768 621 P CB 0.953 32.634 31.700 -0.031 0.000 0.842 622 A N 3.115 125.901 122.820 -0.057 0.000 1.986 622 A HA -0.215 4.110 4.320 0.008 0.000 0.220 622 A C 2.090 179.661 177.584 -0.022 0.000 1.171 622 A CA 2.240 54.251 52.037 -0.045 0.000 0.640 622 A CB -1.580 17.398 19.000 -0.036 0.000 0.811 622 A HN 0.618 nan 8.150 nan 0.000 0.451 623 S N -0.375 115.319 115.700 -0.011 0.000 2.500 623 S HA -0.112 4.363 4.470 0.008 0.000 0.239 623 S C 1.148 175.762 174.600 0.024 0.000 0.989 623 S CA 1.301 59.504 58.200 0.004 0.000 0.951 623 S CB -0.313 62.890 63.200 0.005 0.000 0.759 623 S HN 0.708 nan 8.310 nan 0.000 0.523 624 E N 0.239 120.462 120.200 0.038 0.000 2.476 624 E HA 0.367 4.721 4.350 0.008 0.000 0.196 624 E C -0.292 176.369 176.600 0.102 0.000 1.029 624 E CA -0.122 56.339 56.400 0.100 0.000 0.896 624 E CB 0.297 30.122 29.700 0.208 0.000 1.012 624 E HN 0.522 nan 8.360 nan 0.000 0.475 625 L N 0.748 121.992 121.223 0.035 0.000 2.301 625 L HA 0.474 4.819 4.340 0.008 0.000 0.264 625 L C -2.368 174.510 176.870 0.012 0.000 1.016 625 L CA -2.662 52.190 54.840 0.020 0.000 0.821 625 L CB 1.198 43.240 42.059 -0.028 0.000 1.346 625 L HN -0.229 nan 8.230 nan 0.000 0.429 626 P HA 0.016 nan 4.420 nan 0.000 0.265 626 P C 0.772 178.072 177.300 0.001 0.000 1.193 626 P CA -0.267 62.837 63.100 0.007 0.000 0.765 626 P CB 0.713 32.417 31.700 0.008 0.000 0.823 627 V N 2.758 122.671 119.914 -0.001 0.000 2.392 627 V HA -0.282 3.843 4.120 0.008 0.000 0.249 627 V C 2.269 178.357 176.094 -0.009 0.000 1.059 627 V CA 2.537 64.833 62.300 -0.007 0.000 1.051 627 V CB -1.481 30.337 31.823 -0.008 0.000 0.658 627 V HN 0.694 nan 8.190 nan 0.000 0.455 628 A N -0.461 122.357 122.820 -0.004 0.000 2.015 628 A HA -0.106 4.218 4.320 0.008 0.000 0.219 628 A C 2.352 179.936 177.584 0.001 0.000 1.163 628 A CA 1.707 53.739 52.037 -0.007 0.000 0.646 628 A CB -0.443 18.557 19.000 -0.000 0.000 0.806 628 A HN 0.360 nan 8.150 nan 0.000 0.448 629 V N 0.354 120.278 119.914 0.017 0.000 2.379 629 V HA -0.175 3.950 4.120 0.008 0.000 0.245 629 V C 2.866 178.965 176.094 0.007 0.000 1.044 629 V CA 2.285 64.609 62.300 0.039 0.000 1.036 629 V CB -1.015 30.828 31.823 0.034 0.000 0.664 629 V HN 0.810 nan 8.190 nan 0.000 0.453 630 T N -3.423 111.124 114.554 -0.011 0.000 3.055 630 T HA -0.039 4.315 4.350 0.008 0.000 0.265 630 T C 1.750 176.432 174.700 -0.030 0.000 1.111 630 T CA 1.197 63.282 62.100 -0.024 0.000 1.118 630 T CB -0.036 68.816 68.868 -0.027 0.000 0.909 630 T HN 0.354 nan 8.240 nan 0.000 0.501 631 S N 0.678 116.358 115.700 -0.033 0.000 2.501 631 S HA 0.223 4.698 4.470 0.008 0.000 0.220 631 S C 0.904 175.465 174.600 -0.064 0.000 0.997 631 S CA -0.330 57.844 58.200 -0.043 0.000 0.919 631 S CB -0.079 63.097 63.200 -0.040 0.000 0.778 631 S HN 0.485 nan 8.310 nan 0.000 0.523 632 R N 2.532 122.986 120.500 -0.076 0.000 2.640 632 R HA 0.098 4.443 4.340 0.008 0.000 0.270 632 R C -2.479 173.757 176.300 -0.107 0.000 1.024 632 R CA -0.879 55.145 56.100 -0.126 0.000 1.085 632 R CB -0.196 30.017 30.300 -0.144 0.000 0.963 632 R HN 0.166 nan 8.270 nan 0.000 0.426 633 P HA -0.005 nan 4.420 nan 0.000 0.271 633 P C -0.957 176.346 177.300 0.004 0.000 1.218 633 P CA -0.073 62.999 63.100 -0.047 0.000 0.780 633 P CB 0.586 32.273 31.700 -0.021 0.000 0.901 634 D N 1.033 121.409 120.400 -0.039 0.000 2.390 634 D HA 0.042 4.686 4.640 0.008 0.000 0.249 634 D C 0.279 176.448 176.300 -0.219 0.000 1.144 634 D CA -0.052 53.885 54.000 -0.104 0.000 0.880 634 D CB 0.241 40.990 40.800 -0.085 0.000 1.182 634 D HN 0.343 nan 8.370 nan 0.000 0.451 635 C N 4.179 123.240 119.300 -0.398 0.000 2.662 635 C HA 0.004 4.469 4.460 0.008 0.000 0.420 635 C C 1.697 176.415 174.990 -0.453 0.000 1.314 635 C CA -0.400 58.207 59.018 -0.686 0.000 1.963 635 C CB -0.877 26.436 27.740 -0.711 0.000 2.686 635 C HN 0.567 nan 8.230 nan 0.000 0.609 636 Y N 2.500 122.431 120.300 -0.615 0.000 2.139 636 Y HA -0.144 4.410 4.550 0.008 0.000 0.282 636 Y C 1.927 177.499 175.900 -0.547 0.000 1.179 636 Y CA 2.338 60.015 58.100 -0.706 0.000 1.161 636 Y CB -0.791 36.940 38.460 -1.214 0.000 0.970 636 Y HN 0.880 nan 8.280 nan 0.000 0.511 637 W N -0.454 120.847 121.300 0.002 0.000 2.905 637 W HA 0.314 4.978 4.660 0.008 0.000 0.251 637 W C 1.856 178.365 176.519 -0.017 0.000 1.305 637 W CA 0.343 57.662 57.345 -0.043 0.000 1.465 637 W CB -0.500 28.966 29.460 0.009 0.000 1.122 637 W HN 0.229 nan 8.180 nan 0.000 0.659 638 G N 2.608 111.500 108.800 0.153 0.000 2.627 638 G HA2 -0.455 3.509 3.960 0.008 0.000 0.312 638 G HA3 -0.455 3.509 3.960 0.008 0.000 0.312 638 G C 1.136 176.189 174.900 0.254 0.000 1.299 638 G CA 1.467 46.648 45.100 0.135 0.000 0.989 638 G HN 0.403 nan 8.290 nan 0.000 0.547 639 R N 0.554 121.158 120.500 0.173 0.000 2.193 639 R HA -0.020 4.325 4.340 0.008 0.000 0.229 639 R C 1.528 177.869 176.300 0.068 0.000 1.110 639 R CA 1.804 57.977 56.100 0.123 0.000 0.988 639 R CB -0.385 29.860 30.300 -0.092 0.000 0.871 639 R HN 0.429 nan 8.270 nan 0.000 0.458 640 N N 0.718 119.469 118.700 0.086 0.000 2.398 640 N HA -0.010 4.734 4.740 0.008 0.000 0.188 640 N C 0.159 175.708 175.510 0.064 0.000 1.122 640 N CA 0.124 53.203 53.050 0.048 0.000 0.866 640 N CB -0.037 38.473 38.487 0.038 0.000 0.970 640 N HN 0.186 nan 8.380 nan 0.000 0.462 641 C N 1.593 120.999 119.300 0.177 0.000 2.611 641 C HA 0.097 4.561 4.460 0.008 0.000 0.416 641 C C 1.817 176.822 174.990 0.025 0.000 1.366 641 C CA -0.213 58.917 59.018 0.188 0.000 1.761 641 C CB -0.146 27.864 27.740 0.451 0.000 2.619 641 C HN 0.409 nan 8.230 nan 0.000 0.606 642 R N 2.118 122.578 120.500 -0.067 0.000 2.254 642 R HA 0.018 4.362 4.340 0.008 0.000 0.195 642 R C 1.756 178.021 176.300 -0.058 0.000 0.957 642 R CA 1.092 57.144 56.100 -0.080 0.000 1.024 642 R CB -0.030 30.192 30.300 -0.130 0.000 0.952 642 R HN 0.819 nan 8.270 nan 0.000 0.484 643 T N 1.267 115.793 114.554 -0.047 0.000 3.088 643 T HA -0.083 4.271 4.350 0.008 0.000 0.259 643 T C 1.587 176.331 174.700 0.073 0.000 1.122 643 T CA 0.491 62.554 62.100 -0.062 0.000 1.095 643 T CB 0.133 68.817 68.868 -0.308 0.000 0.930 643 T HN 0.417 nan 8.240 nan 0.000 0.508 644 Q N 1.766 121.590 119.800 0.040 0.000 2.500 644 Q HA -0.014 4.331 4.340 0.008 0.000 0.213 644 Q C 1.944 177.919 176.000 -0.042 0.000 0.974 644 Q CA 0.839 56.567 55.803 -0.125 0.000 0.918 644 Q CB -0.830 27.526 28.738 -0.636 0.000 0.980 644 Q HN 0.555 nan 8.270 nan 0.000 0.505 645 V N -2.563 117.350 119.914 -0.001 0.000 3.380 645 V HA 0.105 4.229 4.120 0.008 0.000 0.268 645 V C 0.223 176.345 176.094 0.047 0.000 1.168 645 V CA 0.139 62.450 62.300 0.018 0.000 1.156 645 V CB -0.364 31.465 31.823 0.010 0.000 0.785 645 V HN 0.028 nan 8.190 nan 0.000 0.487 646 K N 1.069 121.513 120.400 0.073 0.000 2.211 646 K HA 0.684 5.009 4.320 0.008 0.000 0.275 646 K C 1.127 177.805 176.600 0.130 0.000 1.024 646 K CA 0.230 56.578 56.287 0.101 0.000 0.887 646 K CB 1.495 34.062 32.500 0.112 0.000 1.084 646 K HN 0.166 nan 8.250 nan 0.000 0.463 647 A N 2.186 125.077 122.820 0.118 0.000 1.873 647 A HA -0.274 4.051 4.320 0.008 0.000 0.218 647 A C 2.042 179.680 177.584 0.091 0.000 1.193 647 A CA 2.265 54.370 52.037 0.112 0.000 0.629 647 A CB -0.831 18.238 19.000 0.115 0.000 0.826 647 A HN 0.909 nan 8.150 nan 0.000 0.447 648 H N -1.777 117.323 119.070 0.051 0.000 2.353 648 H HA -0.214 4.346 4.556 0.008 0.000 0.300 648 H C 2.026 177.384 175.328 0.050 0.000 1.090 648 H CA 2.379 58.445 56.048 0.030 0.000 1.327 648 H CB -0.297 29.495 29.762 0.050 0.000 1.383 648 H HN 0.716 nan 8.280 nan 0.000 0.508 649 H N -0.275 118.855 119.070 0.100 0.000 2.357 649 H HA 0.019 4.579 4.556 0.008 0.000 0.301 649 H C 2.170 177.580 175.328 0.137 0.000 1.082 649 H CA 1.740 57.880 56.048 0.154 0.000 1.342 649 H CB -0.480 29.415 29.762 0.221 0.000 1.389 649 H HN 0.449 nan 8.280 nan 0.000 0.511 650 A N 0.658 123.478 122.820 -0.001 0.000 1.969 650 A HA -0.142 4.182 4.320 0.008 0.000 0.218 650 A C 2.541 179.878 177.584 -0.412 0.000 1.169 650 A CA 1.561 53.555 52.037 -0.072 0.000 0.635 650 A CB -0.763 18.240 19.000 0.005 0.000 0.810 650 A HN 0.626 nan 8.150 nan 0.000 0.445 651 M N -0.796 118.413 119.600 -0.652 0.000 2.175 651 M HA -0.110 4.374 4.480 0.008 0.000 0.264 651 M C 2.125 177.976 176.300 -0.748 0.000 1.063 651 M CA 2.176 56.796 55.300 -1.133 0.000 1.119 651 M CB -0.171 32.014 32.600 -0.691 0.000 1.377 651 M HN 0.430 nan 8.290 nan 0.000 0.415 652 K N -0.426 119.601 120.400 -0.623 0.000 2.103 652 K HA -0.014 4.311 4.320 0.008 0.000 0.204 652 K C -0.510 175.585 176.600 -0.842 0.000 1.052 652 K CA 0.666 56.516 56.287 -0.727 0.000 0.945 652 K CB 0.234 32.242 32.500 -0.820 0.000 0.722 652 K HN 0.218 nan 8.250 nan 0.000 0.443 653 F N 0.838 120.534 119.950 -0.424 0.000 2.532 653 F HA 0.236 4.767 4.527 0.008 0.000 0.321 653 F C -0.047 175.507 175.800 -0.410 0.000 1.089 653 F CA -1.432 56.295 58.000 -0.456 0.000 0.926 653 F CB 1.153 39.763 39.000 -0.650 0.000 1.168 653 F HN -0.091 nan 8.300 nan 0.000 0.459 654 N N 1.088 119.700 118.700 -0.147 0.000 2.497 654 N HA 0.079 4.823 4.740 0.008 0.000 0.268 654 N C -0.303 175.053 175.510 -0.256 0.000 1.171 654 N CA 0.307 53.294 53.050 -0.104 0.000 0.948 654 N CB 0.365 38.815 38.487 -0.061 0.000 1.069 654 N HN 0.568 nan 8.380 nan 0.000 0.460 655 H N 2.345 121.452 119.070 0.061 0.000 2.784 655 H HA 0.337 4.898 4.556 0.008 0.000 0.273 655 H C -0.348 175.068 175.328 0.147 0.000 1.112 655 H CA -0.282 55.824 56.048 0.097 0.000 1.162 655 H CB 0.443 30.273 29.762 0.114 0.000 1.586 655 H HN 0.448 nan 8.280 nan 0.000 0.548 656 I N 2.919 123.581 120.570 0.154 0.000 2.191 656 I HA 0.146 4.321 4.170 0.008 0.000 0.289 656 I C 0.238 176.411 176.117 0.092 0.000 1.141 656 I CA -0.181 61.165 61.300 0.077 0.000 1.430 656 I CB -1.609 36.322 38.000 -0.115 0.000 1.497 656 I HN 0.344 nan 8.210 nan 0.000 0.636 657 C N 1.808 121.223 119.300 0.193 0.000 3.275 657 C HA 0.532 4.997 4.460 0.008 0.000 0.340 657 C C -0.264 174.803 174.990 0.129 0.000 1.366 657 C CA -0.960 58.129 59.018 0.118 0.000 1.227 657 C CB 2.038 29.799 27.740 0.034 0.000 1.512 657 C HN 0.463 nan 8.230 nan 0.000 0.461 658 E N 0.764 121.014 120.200 0.083 0.000 2.349 658 E HA 0.244 4.598 4.350 0.008 0.000 0.265 658 E C -0.302 176.317 176.600 0.032 0.000 1.064 658 E CA 0.033 56.473 56.400 0.066 0.000 0.886 658 E CB 0.804 30.545 29.700 0.068 0.000 1.036 658 E HN 0.779 nan 8.360 nan 0.000 0.413 659 Q N 0.689 120.499 119.800 0.016 0.000 2.289 659 Q HA 0.040 4.385 4.340 0.008 0.000 0.273 659 Q C 0.297 176.202 176.000 -0.158 0.000 1.029 659 Q CA 0.360 56.113 55.803 -0.084 0.000 0.896 659 Q CB 0.398 29.054 28.738 -0.136 0.000 1.182 659 Q HN 0.606 nan 8.270 nan 0.000 0.385 660 T N 1.050 115.481 114.554 -0.205 0.000 3.003 660 T HA 0.361 4.716 4.350 0.008 0.000 0.261 660 T C 0.297 174.872 174.700 -0.209 0.000 1.003 660 T CA -0.407 61.623 62.100 -0.117 0.000 0.917 660 T CB 0.514 69.358 68.868 -0.040 0.000 1.084 660 T HN 0.355 nan 8.240 nan 0.000 0.522 661 R N 0.021 120.239 120.500 -0.471 0.000 2.686 661 R HA 0.574 4.918 4.340 0.008 0.000 0.283 661 R C -1.221 174.820 176.300 -0.432 0.000 0.978 661 R CA -0.666 55.185 56.100 -0.414 0.000 0.897 661 R CB 1.675 31.583 30.300 -0.654 0.000 1.192 661 R HN 0.239 nan 8.270 nan 0.000 0.457 662 F N 0.361 120.405 119.950 0.156 0.000 2.798 662 F HA 0.178 4.709 4.527 0.007 0.000 0.328 662 F C 1.542 177.467 175.800 0.209 0.000 1.098 662 F CA -0.183 57.956 58.000 0.232 0.000 1.172 662 F CB 0.223 39.288 39.000 0.109 0.000 1.072 662 F HN 0.466 nan 8.300 nan 0.000 0.555 663 K N 0.000 120.585 120.400 0.309 0.000 2.780 663 K HA 0.000 4.325 4.320 0.008 0.000 0.191 663 K CA 0.000 56.415 56.287 0.213 0.000 0.838 663 K CB 0.000 32.570 32.500 0.117 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543