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 2xp0_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 0.000 175.881 175.900 -0.032 0.000 1.272 425 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 425 Y CB 0.000 38.463 38.460 0.005 0.000 1.050 426 V N 3.109 122.720 119.914 -0.504 0.000 2.864 426 V HA 0.964 5.088 4.120 0.008 0.000 0.314 426 V C -1.335 174.359 176.094 -0.667 0.000 1.073 426 V CA -1.022 61.007 62.300 -0.452 0.000 0.956 426 V CB 1.748 33.365 31.823 -0.344 0.000 1.023 426 V HN 0.496 nan 8.190 nan 0.000 0.435 427 V N 3.214 122.875 119.914 -0.422 0.000 2.487 427 V HA 0.597 4.721 4.120 0.008 0.000 0.298 427 V C 0.370 176.337 176.094 -0.211 0.000 1.028 427 V CA -0.086 62.020 62.300 -0.323 0.000 0.860 427 V CB 1.299 33.033 31.823 -0.147 0.000 0.991 427 V HN 1.421 nan 8.190 nan 0.000 0.427 428 C N 4.656 123.877 119.300 -0.133 0.000 2.564 428 C HA 0.582 5.046 4.460 0.008 0.000 0.381 428 C C 1.854 176.902 174.990 0.098 0.000 1.297 428 C CA -0.832 58.232 59.018 0.077 0.000 1.846 428 C CB 1.497 29.443 27.740 0.344 0.000 2.198 428 C HN 0.923 nan 8.230 nan 0.000 0.507 429 R N 0.256 120.781 120.500 0.041 0.000 2.200 429 R HA -0.128 4.216 4.340 0.008 0.000 0.234 429 R C 1.506 177.845 176.300 0.065 0.000 1.127 429 R CA 1.602 57.631 56.100 -0.118 0.000 0.989 429 R CB -0.388 29.576 30.300 -0.560 0.000 0.869 429 R HN 0.771 nan 8.270 nan 0.000 0.459 430 Q N -0.248 119.730 119.800 0.297 0.000 2.247 430 Q HA 0.147 4.492 4.340 0.008 0.000 0.211 430 Q C 0.030 176.136 176.000 0.177 0.000 0.861 430 Q CA -0.465 55.521 55.803 0.305 0.000 0.949 430 Q CB 0.822 29.891 28.738 0.553 0.000 1.115 430 Q HN 0.190 nan 8.270 nan 0.000 0.507 431 C N 3.245 122.627 119.300 0.138 0.000 2.679 431 C HA 0.153 4.617 4.460 0.008 0.000 0.417 431 C C -1.644 173.300 174.990 -0.077 0.000 1.302 431 C CA -1.043 57.991 59.018 0.026 0.000 1.973 431 C CB 0.008 27.741 27.740 -0.012 0.000 2.715 431 C HN 0.319 nan 8.230 nan 0.000 0.628 432 P HA 0.131 nan 4.420 nan 0.000 0.274 432 P C 0.529 177.679 177.300 -0.251 0.000 1.246 432 P CA 0.071 63.023 63.100 -0.246 0.000 0.795 432 P CB 0.492 31.936 31.700 -0.427 0.000 1.006 433 E N 0.798 120.933 120.200 -0.108 0.000 2.085 433 E HA -0.201 4.154 4.350 0.008 0.000 0.194 433 E C 1.888 178.480 176.600 -0.014 0.000 0.994 433 E CA 1.710 58.089 56.400 -0.035 0.000 0.801 433 E CB -0.952 28.765 29.700 0.029 0.000 0.743 433 E HN 0.648 nan 8.360 nan 0.000 0.453 434 Y N 0.013 120.338 120.300 0.041 0.000 2.274 434 Y HA -0.039 4.515 4.550 0.007 0.000 0.290 434 Y C 2.281 178.226 175.900 0.075 0.000 1.145 434 Y CA 1.246 59.374 58.100 0.047 0.000 1.203 434 Y CB -0.623 37.860 38.460 0.038 0.000 0.984 434 Y HN -0.132 nan 8.280 nan 0.000 0.533 435 R N 0.557 120.830 120.500 -0.378 0.000 2.062 435 R HA -0.058 4.287 4.340 0.008 0.000 0.226 435 R C 2.598 178.924 176.300 0.044 0.000 1.125 435 R CA 1.113 57.142 56.100 -0.118 0.000 0.966 435 R CB -0.220 29.909 30.300 -0.285 0.000 0.861 435 R HN 0.391 nan 8.270 nan 0.000 0.433 436 R N 0.385 120.865 120.500 -0.034 0.000 2.083 436 R HA -0.155 4.190 4.340 0.008 0.000 0.237 436 R C 1.897 178.234 176.300 0.062 0.000 1.137 436 R CA 1.705 57.815 56.100 0.017 0.000 0.951 436 R CB 0.017 30.308 30.300 -0.015 0.000 0.851 436 R HN 0.177 nan 8.270 nan 0.000 0.434 437 Q N -0.564 119.270 119.800 0.057 0.000 2.436 437 Q HA -0.008 4.337 4.340 0.008 0.000 0.209 437 Q C 1.483 177.522 176.000 0.065 0.000 0.965 437 Q CA 1.181 57.020 55.803 0.059 0.000 0.910 437 Q CB 0.310 29.084 28.738 0.060 0.000 0.980 437 Q HN 0.457 nan 8.270 nan 0.000 0.491 438 A N 0.223 123.100 122.820 0.095 0.000 2.238 438 A HA 0.415 4.739 4.320 0.008 0.000 0.210 438 A C 1.110 178.679 177.584 -0.026 0.000 1.179 438 A CA 0.398 52.466 52.037 0.052 0.000 0.827 438 A CB -0.045 19.011 19.000 0.093 0.000 0.856 438 A HN 0.236 nan 8.150 nan 0.000 0.488 439 A N 0.022 122.893 122.820 0.086 0.000 2.429 439 A HA 0.396 4.721 4.320 0.008 0.000 0.242 439 A C 0.240 177.817 177.584 -0.013 0.000 1.088 439 A CA -0.157 51.932 52.037 0.087 0.000 0.784 439 A CB 0.097 19.226 19.000 0.216 0.000 1.038 439 A HN 0.389 nan 8.150 nan 0.000 0.501 440 Q N 0.534 120.319 119.800 -0.024 0.000 2.337 440 Q HA 0.284 4.629 4.340 0.008 0.000 0.270 440 Q C -2.049 173.953 176.000 0.004 0.000 1.002 440 Q CA -1.166 54.623 55.803 -0.024 0.000 0.888 440 Q CB -0.222 28.503 28.738 -0.022 0.000 1.222 440 Q HN 0.454 nan 8.270 nan 0.000 0.400 441 P HA 0.151 nan 4.420 nan 0.000 0.269 441 P C -2.120 175.183 177.300 0.005 0.000 1.209 441 P CA -0.773 62.328 63.100 0.003 0.000 0.776 441 P CB -0.230 31.469 31.700 -0.002 0.000 0.876 442 P HA 0.183 nan 4.420 nan 0.000 0.277 442 P C -0.358 176.943 177.300 0.002 0.000 1.271 442 P CA -0.071 63.032 63.100 0.005 0.000 0.795 442 P CB 0.251 31.955 31.700 0.006 0.000 1.101 443 H N -1.451 117.620 119.070 0.001 0.000 2.646 443 H HA 0.420 4.981 4.556 0.008 0.000 0.325 443 H C -0.004 175.324 175.328 -0.000 0.000 1.075 443 H CA -0.722 55.326 56.048 -0.000 0.000 1.421 443 H CB -0.239 29.523 29.762 -0.001 0.000 1.461 443 H HN 0.598 nan 8.280 nan 0.000 0.525 444 C N 5.832 125.132 119.300 -0.001 0.000 2.319 444 C HA 0.504 4.969 4.460 0.008 0.000 0.335 444 C C -0.867 174.122 174.990 -0.001 0.000 1.274 444 C CA -1.244 57.774 59.018 -0.000 0.000 1.806 444 C CB 0.305 28.044 27.740 -0.000 0.000 2.329 444 C HN 1.085 nan 8.230 nan 0.000 0.524 474 Y N 1.097 121.443 120.300 0.075 0.000 2.480 474 Y HA 0.424 4.977 4.550 0.005 0.000 0.338 474 Y C -0.377 175.590 175.900 0.111 0.000 1.220 474 Y CA 0.458 58.618 58.100 0.100 0.000 1.430 474 Y CB 0.751 39.300 38.460 0.149 0.000 1.311 474 Y HN -0.213 nan 8.280 nan 0.000 0.575 475 V N 5.069 124.694 119.914 -0.481 0.000 2.531 475 V HA 0.172 4.296 4.120 0.008 0.000 0.301 475 V C -0.688 175.042 176.094 -0.606 0.000 1.034 475 V CA -1.390 60.706 62.300 -0.339 0.000 0.865 475 V CB 1.222 32.936 31.823 -0.181 0.000 0.995 475 V HN 0.946 nan 8.190 nan 0.000 0.424 476 C N 7.893 127.045 119.300 -0.247 0.000 2.590 476 C HA 0.212 4.677 4.460 0.008 0.000 0.411 476 C C -1.300 173.615 174.990 -0.126 0.000 1.420 476 C CA -0.518 58.419 59.018 -0.134 0.000 1.643 476 C CB -0.852 26.917 27.740 0.049 0.000 2.528 476 C HN 0.663 nan 8.230 nan 0.000 0.606 477 P HA 0.142 nan 4.420 nan 0.000 0.276 477 P C 0.736 178.071 177.300 0.058 0.000 1.252 477 P CA -0.482 62.616 63.100 -0.004 0.000 0.802 477 P CB 0.645 32.343 31.700 -0.003 0.000 1.035 478 L N 1.313 122.608 121.223 0.121 0.000 2.081 478 L HA -0.207 4.137 4.340 0.008 0.000 0.212 478 L C 2.222 179.143 176.870 0.084 0.000 1.080 478 L CA 2.010 56.936 54.840 0.143 0.000 0.754 478 L CB -0.904 41.237 42.059 0.137 0.000 0.893 478 L HN 0.366 nan 8.230 nan 0.000 0.433 479 Q N -0.340 119.492 119.800 0.054 0.000 2.444 479 Q HA 0.121 4.465 4.340 0.008 0.000 0.206 479 Q C 0.862 176.869 176.000 0.010 0.000 0.948 479 Q CA 0.250 56.073 55.803 0.034 0.000 0.946 479 Q CB -0.145 28.610 28.738 0.028 0.000 1.027 479 Q HN 0.611 nan 8.270 nan 0.000 0.513 480 G N 0.935 109.733 108.800 -0.003 0.000 2.544 480 G HA2 0.210 4.175 3.960 0.008 0.000 0.242 480 G HA3 0.210 4.175 3.960 0.008 0.000 0.242 480 G C -0.132 174.687 174.900 -0.134 0.000 1.247 480 G CA -0.197 44.862 45.100 -0.067 0.000 0.840 480 G HN 0.216 nan 8.290 nan 0.000 0.578 481 S N -0.035 115.540 115.700 -0.208 0.000 2.715 481 S HA 0.740 5.215 4.470 0.008 0.000 0.307 481 S C -0.802 173.550 174.600 -0.413 0.000 1.119 481 S CA -0.954 57.125 58.200 -0.201 0.000 0.937 481 S CB 1.853 65.001 63.200 -0.086 0.000 1.150 481 S HN 0.725 nan 8.310 nan 0.000 0.521 482 H N -0.770 118.266 119.070 -0.057 0.000 2.797 482 H HA 0.833 5.394 4.556 0.009 0.000 0.372 482 H C -0.341 174.940 175.328 -0.078 0.000 1.168 482 H CA -0.358 55.647 56.048 -0.072 0.000 1.163 482 H CB 1.931 31.661 29.762 -0.053 0.000 1.778 482 H HN 1.019 nan 8.280 nan 0.000 0.551 483 A N 1.930 124.766 122.820 0.026 0.000 2.401 483 A HA 0.591 4.916 4.320 0.008 0.000 0.310 483 A C -1.164 176.417 177.584 -0.005 0.000 1.075 483 A CA -0.785 51.238 52.037 -0.023 0.000 0.746 483 A CB 0.979 19.924 19.000 -0.091 0.000 1.277 483 A HN 0.588 nan 8.150 nan 0.000 0.425 484 L N 1.275 122.496 121.223 -0.003 0.000 2.305 484 L HA 0.282 4.627 4.340 0.008 0.000 0.281 484 L C 0.486 177.341 176.870 -0.024 0.000 1.085 484 L CA -0.590 54.266 54.840 0.026 0.000 0.813 484 L CB 1.109 43.204 42.059 0.061 0.000 1.157 484 L HN 0.803 nan 8.230 nan 0.000 0.436 485 C N 2.944 122.244 119.300 0.000 0.000 2.590 485 C HA -0.016 4.449 4.460 0.008 0.000 0.411 485 C C 1.991 176.885 174.990 -0.161 0.000 1.420 485 C CA -0.049 58.926 59.018 -0.072 0.000 1.643 485 C CB 0.021 27.786 27.740 0.041 0.000 2.528 485 C HN 0.958 nan 8.230 nan 0.000 0.606 486 T N 3.972 118.269 114.554 -0.429 0.000 2.881 486 T HA -0.155 4.200 4.350 0.008 0.000 0.270 486 T C 1.726 176.254 174.700 -0.287 0.000 1.068 486 T CA 1.817 63.669 62.100 -0.413 0.000 1.131 486 T CB -0.138 68.207 68.868 -0.871 0.000 0.871 486 T HN 0.955 nan 8.240 nan 0.000 0.479 487 C N 1.020 120.184 119.300 -0.227 0.000 2.602 487 C HA 0.041 4.506 4.460 0.008 0.000 0.282 487 C C 3.072 177.679 174.990 -0.639 0.000 1.313 487 C CA 0.637 59.521 59.018 -0.224 0.000 1.699 487 C CB -1.189 26.606 27.740 0.091 0.000 2.124 487 C HN 0.770 nan 8.230 nan 0.000 0.509 488 C N -1.384 117.666 119.300 -0.416 0.000 2.799 488 C HA 0.491 4.956 4.460 0.008 0.000 0.267 488 C C 1.475 176.285 174.990 -0.301 0.000 1.257 488 C CA 0.112 58.904 59.018 -0.377 0.000 1.702 488 C CB -1.919 25.776 27.740 -0.075 0.000 1.934 488 C HN 0.655 nan 8.230 nan 0.000 0.594 489 F N -0.126 119.840 119.950 0.027 0.000 2.748 489 F HA -0.169 4.363 4.527 0.008 0.000 0.370 489 F C 0.511 176.327 175.800 0.027 0.000 0.620 489 F CA 1.126 59.132 58.000 0.009 0.000 1.233 489 F CB -2.545 36.455 39.000 -0.000 0.000 1.708 489 F HN 0.453 nan 8.300 nan 0.000 0.298 490 Q N 2.214 122.121 119.800 0.178 0.000 2.235 490 Q HA 0.404 4.749 4.340 0.008 0.000 0.250 490 Q C -2.139 173.976 176.000 0.192 0.000 0.909 490 Q CA -1.923 53.980 55.803 0.168 0.000 0.910 490 Q CB 1.136 29.966 28.738 0.152 0.000 1.223 490 Q HN -0.104 nan 8.270 nan 0.000 0.432 491 P HA 0.012 nan 4.420 nan 0.000 0.271 491 P C -0.842 176.648 177.300 0.318 0.000 1.218 491 P CA 0.213 63.404 63.100 0.152 0.000 0.780 491 P CB 0.508 32.212 31.700 0.008 0.000 0.901 492 M N 0.563 120.267 119.600 0.174 0.000 2.593 492 M HA 0.645 5.130 4.480 0.008 0.000 0.290 492 M C -3.015 173.228 176.300 -0.096 0.000 1.244 492 M CA -2.806 52.452 55.300 -0.069 0.000 0.857 492 M CB 2.565 34.790 32.600 -0.625 0.000 1.738 492 M HN -0.042 nan 8.290 nan 0.000 0.461 493 P HA 0.038 nan 4.420 nan 0.000 0.268 493 P C -1.178 175.855 177.300 -0.446 0.000 1.204 493 P CA 0.323 63.228 63.100 -0.324 0.000 0.768 493 P CB 0.415 32.001 31.700 -0.190 0.000 0.842 494 D N 3.335 123.534 120.400 -0.335 0.000 2.441 494 D HA 0.094 4.738 4.640 0.008 0.000 0.221 494 D C 0.446 176.588 176.300 -0.263 0.000 1.156 494 D CA -0.190 53.641 54.000 -0.281 0.000 0.896 494 D CB 0.014 40.705 40.800 -0.181 0.000 1.028 494 D HN 0.209 nan 8.370 nan 0.000 0.509 495 R N 2.646 122.949 120.500 -0.327 0.000 2.586 495 R HA 0.236 4.581 4.340 0.008 0.000 0.336 495 R C 1.662 177.852 176.300 -0.184 0.000 1.060 495 R CA -0.249 55.692 56.100 -0.264 0.000 1.079 495 R CB 0.757 30.837 30.300 -0.367 0.000 1.317 495 R HN 0.211 nan 8.270 nan 0.000 0.568 496 R N 0.047 120.450 120.500 -0.161 0.000 2.073 496 R HA -0.072 4.273 4.340 0.008 0.000 0.234 496 R C 1.934 178.188 176.300 -0.076 0.000 1.134 496 R CA 1.291 57.325 56.100 -0.109 0.000 0.952 496 R CB -0.294 29.948 30.300 -0.097 0.000 0.850 496 R HN -0.000 nan 8.270 nan 0.000 0.433 497 V N 1.476 121.348 119.914 -0.070 0.000 2.343 497 V HA -0.262 3.863 4.120 0.008 0.000 0.247 497 V C 2.382 178.451 176.094 -0.041 0.000 1.051 497 V CA 2.048 64.320 62.300 -0.047 0.000 1.036 497 V CB -0.523 31.276 31.823 -0.040 0.000 0.654 497 V HN 0.423 nan 8.190 nan 0.000 0.451 498 E N 0.421 120.591 120.200 -0.051 0.000 2.118 498 E HA -0.307 4.048 4.350 0.008 0.000 0.195 498 E C 2.391 178.969 176.600 -0.037 0.000 0.992 498 E CA 1.649 58.026 56.400 -0.039 0.000 0.804 498 E CB -0.141 29.529 29.700 -0.049 0.000 0.741 498 E HN 0.537 nan 8.360 nan 0.000 0.458 499 R N 0.576 121.046 120.500 -0.050 0.000 2.092 499 R HA -0.157 4.188 4.340 0.008 0.000 0.231 499 R C 2.010 178.297 176.300 -0.022 0.000 1.119 499 R CA 1.756 57.834 56.100 -0.038 0.000 0.970 499 R CB -0.052 30.221 30.300 -0.046 0.000 0.864 499 R HN 0.240 nan 8.270 nan 0.000 0.440 500 E N 0.015 120.202 120.200 -0.022 0.000 2.147 500 E HA -0.237 4.118 4.350 0.008 0.000 0.199 500 E C 1.742 178.337 176.600 -0.007 0.000 1.005 500 E CA 1.192 57.585 56.400 -0.013 0.000 0.810 500 E CB 0.021 29.713 29.700 -0.013 0.000 0.736 500 E HN 0.419 nan 8.360 nan 0.000 0.460 501 Q N 0.054 119.849 119.800 -0.007 0.000 2.360 501 Q HA 0.050 4.395 4.340 0.008 0.000 0.202 501 Q C -0.199 175.801 176.000 0.000 0.000 0.915 501 Q CA 0.470 56.272 55.803 -0.002 0.000 0.943 501 Q CB 0.755 29.493 28.738 -0.000 0.000 1.064 501 Q HN 0.068 nan 8.270 nan 0.000 0.511 502 D N -0.335 120.063 120.400 -0.003 0.000 2.337 502 D HA 0.204 4.849 4.640 0.008 0.000 0.238 502 D C -2.280 174.018 176.300 -0.002 0.000 1.331 502 D CA -1.736 52.264 54.000 0.000 0.000 0.967 502 D CB 1.447 42.248 40.800 0.002 0.000 1.382 502 D HN -0.238 nan 8.370 nan 0.000 0.549 503 P HA -0.030 nan 4.420 nan 0.000 0.226 503 P C 1.220 178.522 177.300 0.003 0.000 1.146 503 P CA 0.642 63.743 63.100 0.002 0.000 0.773 503 P CB 0.265 31.969 31.700 0.006 0.000 0.772 504 R N -0.837 119.665 120.500 0.003 0.000 2.152 504 R HA -0.008 4.337 4.340 0.008 0.000 0.232 504 R C 0.460 176.760 176.300 0.001 0.000 1.117 504 R CA 0.457 56.559 56.100 0.003 0.000 0.981 504 R CB -0.685 29.619 30.300 0.006 0.000 0.870 504 R HN 0.101 nan 8.270 nan 0.000 0.451 505 V N 2.124 122.037 119.914 -0.002 0.000 2.585 505 V HA 0.084 4.208 4.120 0.008 0.000 0.296 505 V C 0.659 176.762 176.094 0.016 0.000 1.035 505 V CA -0.501 61.799 62.300 -0.000 0.000 1.084 505 V CB 0.988 32.794 31.823 -0.028 0.000 0.953 505 V HN 0.265 nan 8.190 nan 0.000 0.483 506 A N 7.803 130.655 122.820 0.053 0.000 2.445 506 A HA 0.496 4.820 4.320 0.008 0.000 0.242 506 A C -2.178 175.438 177.584 0.053 0.000 1.075 506 A CA -1.098 50.974 52.037 0.059 0.000 0.777 506 A CB -0.314 18.728 19.000 0.071 0.000 1.013 506 A HN 0.722 nan 8.150 nan 0.000 0.493 507 P HA 0.140 nan 4.420 nan 0.000 0.266 507 P C -0.327 176.986 177.300 0.022 0.000 1.195 507 P CA 0.351 63.464 63.100 0.023 0.000 0.768 507 P CB 0.407 32.129 31.700 0.036 0.000 0.838 508 Q N 0.806 120.596 119.800 -0.015 0.000 2.118 508 Q HA 0.116 4.461 4.340 0.008 0.000 0.219 508 Q C 0.076 176.088 176.000 0.021 0.000 0.794 508 Q CA -0.156 55.623 55.803 -0.039 0.000 1.035 508 Q CB 0.668 29.292 28.738 -0.190 0.000 1.177 508 Q HN 0.555 nan 8.270 nan 0.000 0.478 509 Q N -1.317 118.524 119.800 0.069 0.000 2.482 509 Q HA 0.394 4.738 4.340 0.008 0.000 0.286 509 Q C -1.076 175.013 176.000 0.149 0.000 1.007 509 Q CA -0.923 54.955 55.803 0.126 0.000 0.801 509 Q CB 1.285 30.047 28.738 0.040 0.000 1.455 509 Q HN 0.100 nan 8.270 nan 0.000 0.398 510 C N 1.321 120.752 119.300 0.217 0.000 2.632 510 C HA 0.545 5.010 4.460 0.008 0.000 0.415 510 C C 1.783 176.803 174.990 0.050 0.000 1.332 510 C CA 0.553 59.638 59.018 0.112 0.000 1.874 510 C CB -0.394 27.428 27.740 0.137 0.000 2.596 510 C HN 0.919 nan 8.230 nan 0.000 0.590 511 A N 4.662 127.490 122.820 0.013 0.000 2.019 511 A HA -0.007 4.318 4.320 0.008 0.000 0.219 511 A C 1.868 179.442 177.584 -0.018 0.000 1.164 511 A CA 2.103 54.138 52.037 -0.003 0.000 0.644 511 A CB -0.316 18.678 19.000 -0.009 0.000 0.805 511 A HN 0.859 nan 8.150 nan 0.000 0.449 512 V N -0.810 119.087 119.914 -0.029 0.000 2.341 512 V HA -0.179 3.946 4.120 0.008 0.000 0.240 512 V C 2.695 178.777 176.094 -0.020 0.000 1.035 512 V CA 1.708 63.982 62.300 -0.044 0.000 1.033 512 V CB -0.443 31.336 31.823 -0.073 0.000 0.678 512 V HN 0.846 nan 8.190 nan 0.000 0.464 513 C N -0.833 118.471 119.300 0.007 0.000 2.594 513 C HA 0.372 4.836 4.460 0.008 0.000 0.265 513 C C 1.660 176.671 174.990 0.034 0.000 1.351 513 C CA -0.255 58.778 59.018 0.025 0.000 1.744 513 C CB -1.057 26.714 27.740 0.052 0.000 1.890 513 C HN 0.576 nan 8.230 nan 0.000 0.551 514 L N -1.274 119.974 121.223 0.043 0.000 4.884 514 L HA -0.200 4.145 4.340 0.008 0.000 0.430 514 L C -0.142 176.743 176.870 0.024 0.000 1.087 514 L CA 0.660 55.517 54.840 0.029 0.000 1.033 514 L CB -2.171 39.890 42.059 0.003 0.000 2.030 514 L HN 0.493 nan 8.230 nan 0.000 0.762 515 Q N 0.946 120.781 119.800 0.057 0.000 2.327 515 Q HA 0.352 4.696 4.340 0.008 0.000 0.254 515 Q C -2.080 173.839 176.000 -0.135 0.000 0.952 515 Q CA -1.537 54.231 55.803 -0.058 0.000 0.884 515 Q CB 0.593 29.284 28.738 -0.079 0.000 1.224 515 Q HN 0.025 nan 8.270 nan 0.000 0.422 516 P HA 0.305 nan 4.420 nan 0.000 0.279 516 P C -1.007 175.988 177.300 -0.509 0.000 1.239 516 P CA 0.051 63.002 63.100 -0.248 0.000 0.789 516 P CB 0.440 32.017 31.700 -0.206 0.000 0.933 517 F N 0.343 120.279 119.950 -0.023 0.000 2.601 517 F HA 0.231 4.762 4.527 0.007 0.000 0.309 517 F C 1.137 176.941 175.800 0.007 0.000 1.089 517 F CA -0.543 57.461 58.000 0.006 0.000 0.940 517 F CB 1.261 40.278 39.000 0.029 0.000 1.273 517 F HN 0.369 nan 8.300 nan 0.000 0.450 518 C N -1.089 118.357 119.300 0.244 0.000 2.799 518 C HA 0.131 4.595 4.460 0.008 0.000 0.267 518 C C 2.326 177.470 174.990 0.258 0.000 1.257 518 C CA 0.297 59.403 59.018 0.147 0.000 1.702 518 C CB -1.615 26.289 27.740 0.274 0.000 1.934 518 C HN 1.027 nan 8.230 nan 0.000 0.594 519 H N 1.548 120.745 119.070 0.211 0.000 2.319 519 H HA -0.016 4.545 4.556 0.009 0.000 0.299 519 H C 1.924 177.348 175.328 0.160 0.000 1.092 519 H CA 2.261 58.424 56.048 0.192 0.000 1.302 519 H CB -0.296 29.543 29.762 0.129 0.000 1.373 519 H HN 0.483 nan 8.280 nan 0.000 0.497 520 L N -1.022 120.256 121.223 0.091 0.000 2.141 520 L HA -0.168 4.177 4.340 0.008 0.000 0.209 520 L C 2.078 178.950 176.870 0.003 0.000 1.094 520 L CA 1.059 55.904 54.840 0.009 0.000 0.763 520 L CB -0.436 41.662 42.059 0.065 0.000 0.908 520 L HN 0.340 nan 8.230 nan 0.000 0.437 521 Y N 0.393 120.632 120.300 -0.103 0.000 2.163 521 Y HA -0.260 4.294 4.550 0.006 0.000 0.288 521 Y C 1.575 177.461 175.900 -0.023 0.000 1.136 521 Y CA 1.824 59.815 58.100 -0.181 0.000 1.147 521 Y CB 0.148 38.342 38.460 -0.443 0.000 0.987 521 Y HN 0.400 nan 8.280 nan 0.000 0.509 522 W N -1.545 119.720 121.300 -0.060 0.000 0.985 522 W HA 0.559 5.224 4.660 0.008 0.000 0.171 522 W C 0.009 176.479 176.519 -0.081 0.000 0.701 522 W CA -1.106 56.159 57.345 -0.132 0.000 0.807 522 W CB -0.640 28.774 29.460 -0.075 0.000 0.801 522 W HN 0.351 nan 8.180 nan 0.000 0.401 523 G N 1.586 110.520 108.800 0.224 0.000 3.445 523 G HA2 -0.031 3.934 3.960 0.008 0.000 0.680 523 G HA3 -0.031 3.934 3.960 0.008 0.000 0.680 523 G C -0.462 174.618 174.900 0.301 0.000 0.972 523 G CA -0.454 44.688 45.100 0.070 0.000 0.798 523 G HN 0.840 nan 8.290 nan 0.000 0.461 524 C N 2.738 122.342 119.300 0.506 0.000 2.405 524 C HA 0.911 5.376 4.460 0.008 0.000 0.365 524 C C 0.890 176.006 174.990 0.209 0.000 1.233 524 C CA 0.421 59.654 59.018 0.360 0.000 2.230 524 C CB 0.717 28.664 27.740 0.345 0.000 2.443 524 C HN 1.032 nan 8.230 nan 0.000 0.556 525 T N 5.602 120.217 114.554 0.102 0.000 2.890 525 T HA 0.595 4.950 4.350 0.008 0.000 0.295 525 T C -0.692 174.010 174.700 0.003 0.000 0.993 525 T CA -0.373 61.753 62.100 0.044 0.000 0.979 525 T CB 0.730 69.610 68.868 0.022 0.000 0.967 525 T HN 0.844 nan 8.240 nan 0.000 0.441 526 R N 1.877 122.363 120.500 -0.023 0.000 2.633 526 R HA 0.296 4.641 4.340 0.008 0.000 0.255 526 R C -1.240 175.019 176.300 -0.068 0.000 1.106 526 R CA -0.504 55.564 56.100 -0.054 0.000 0.959 526 R CB 1.291 31.532 30.300 -0.098 0.000 1.259 526 R HN 0.596 nan 8.270 nan 0.000 0.453 527 T N 2.203 116.724 114.554 -0.055 0.000 2.761 527 T HA 0.319 4.674 4.350 0.008 0.000 0.287 527 T C 1.122 175.755 174.700 -0.112 0.000 0.931 527 T CA 1.405 63.470 62.100 -0.058 0.000 1.164 527 T CB 0.838 69.686 68.868 -0.033 0.000 0.876 527 T HN 0.854 nan 8.240 nan 0.000 0.534 528 G N 1.969 110.667 108.800 -0.170 0.000 2.253 528 G HA2 -0.225 3.739 3.960 0.008 0.000 0.209 528 G HA3 -0.225 3.739 3.960 0.008 0.000 0.209 528 G C 0.530 175.112 174.900 -0.530 0.000 0.997 528 G CA -0.258 44.647 45.100 -0.324 0.000 0.640 528 G HN 0.889 nan 8.290 nan 0.000 0.496 529 C N 2.194 121.286 119.300 -0.347 0.000 2.373 529 C HA 0.712 5.176 4.460 0.008 0.000 0.354 529 C C 1.585 176.425 174.990 -0.250 0.000 1.249 529 C CA -0.556 58.257 59.018 -0.341 0.000 1.784 529 C CB -1.143 26.483 27.740 -0.189 0.000 2.408 529 C HN 0.343 nan 8.230 nan 0.000 0.542 530 Y N 3.570 123.745 120.300 -0.208 0.000 2.490 530 Y HA 0.292 4.846 4.550 0.007 0.000 0.281 530 Y C 1.726 177.499 175.900 -0.213 0.000 1.174 530 Y CA 0.447 58.451 58.100 -0.161 0.000 1.295 530 Y CB -0.637 37.747 38.460 -0.128 0.000 1.062 530 Y HN 1.048 nan 8.280 nan 0.000 0.522 531 G N -0.304 108.337 108.800 -0.264 0.000 2.730 531 G HA2 -0.126 3.838 3.960 0.008 0.000 0.644 531 G HA3 -0.126 3.838 3.960 0.008 0.000 0.644 531 G C 0.275 174.917 174.900 -0.430 0.000 1.168 531 G CA -0.600 44.046 45.100 -0.757 0.000 1.240 531 G HN 0.431 nan 8.290 nan 0.000 0.551 532 C N 0.236 119.319 119.300 -0.361 0.000 2.576 532 C HA 0.670 5.135 4.460 0.008 0.000 0.267 532 C C 0.633 175.393 174.990 -0.382 0.000 1.364 532 C CA -0.474 58.382 59.018 -0.271 0.000 1.723 532 C CB -1.332 26.328 27.740 -0.133 0.000 1.778 532 C HN 1.071 nan 8.230 nan 0.000 0.572 533 L N 0.732 121.883 121.223 -0.121 0.000 2.513 533 L HA 0.815 5.159 4.340 0.008 0.000 0.261 533 L C -0.790 176.132 176.870 0.087 0.000 0.945 533 L CA -0.078 54.721 54.840 -0.068 0.000 0.848 533 L CB 1.793 43.875 42.059 0.038 0.000 1.334 533 L HN 0.332 nan 8.230 nan 0.000 0.407 534 A N 4.136 126.991 122.820 0.059 0.000 2.599 534 A HA 0.806 5.131 4.320 0.008 0.000 0.294 534 A C -3.079 174.566 177.584 0.100 0.000 1.055 534 A CA -1.121 50.980 52.037 0.107 0.000 0.683 534 A CB 1.224 20.303 19.000 0.132 0.000 1.278 534 A HN 0.400 nan 8.150 nan 0.000 0.412 535 P HA 0.065 nan 4.420 nan 0.000 0.264 535 P C 0.758 178.182 177.300 0.206 0.000 1.183 535 P CA -0.014 63.163 63.100 0.128 0.000 0.763 535 P CB 0.193 31.951 31.700 0.098 0.000 0.807 536 F N 3.939 123.913 119.950 0.040 0.000 2.091 536 F HA -0.263 4.268 4.527 0.007 0.000 0.299 536 F C 1.999 177.839 175.800 0.066 0.000 1.103 536 F CA 1.549 59.580 58.000 0.051 0.000 1.228 536 F CB -1.219 37.816 39.000 0.059 0.000 0.984 536 F HN 0.424 nan 8.300 nan 0.000 0.477 537 C N -0.428 118.929 119.300 0.095 0.000 2.419 537 C HA -0.054 4.410 4.460 0.008 0.000 0.283 537 C C 1.942 176.932 174.990 -0.000 0.000 1.373 537 C CA 0.874 59.864 59.018 -0.046 0.000 1.781 537 C CB -1.214 26.503 27.740 -0.039 0.000 1.886 537 C HN 0.429 nan 8.230 nan 0.000 0.520 538 E N 0.066 120.308 120.200 0.069 0.000 2.526 538 E HA 0.284 4.639 4.350 0.008 0.000 0.208 538 E C 0.341 177.011 176.600 0.118 0.000 0.997 538 E CA -0.301 56.136 56.400 0.061 0.000 0.961 538 E CB 0.146 29.881 29.700 0.059 0.000 1.030 538 E HN 0.625 nan 8.360 nan 0.000 0.483 539 L N 2.752 124.085 121.223 0.182 0.000 2.499 539 L HA 0.040 4.385 4.340 0.008 0.000 0.273 539 L C -0.142 176.880 176.870 0.254 0.000 1.195 539 L CA 0.185 55.147 54.840 0.204 0.000 0.882 539 L CB 0.320 42.525 42.059 0.243 0.000 1.133 539 L HN -0.170 nan 8.230 nan 0.000 0.483 540 N N 5.966 124.795 118.700 0.215 0.000 2.419 540 N HA 0.231 4.975 4.740 0.008 0.000 0.264 540 N C 0.286 175.883 175.510 0.146 0.000 1.031 540 N CA -0.179 53.017 53.050 0.243 0.000 0.951 540 N CB 1.425 40.003 38.487 0.152 0.000 1.101 540 N HN 0.658 nan 8.380 nan 0.000 0.488 541 L N 0.787 121.914 121.223 -0.160 0.000 2.693 541 L HA 0.324 4.669 4.340 0.008 0.000 0.235 541 L C 0.952 177.571 176.870 -0.418 0.000 1.127 541 L CA -0.259 54.388 54.840 -0.323 0.000 0.914 541 L CB -0.194 41.297 42.059 -0.948 0.000 1.193 541 L HN 0.674 nan 8.230 nan 0.000 0.502 542 G N 0.288 108.642 108.800 -0.744 0.000 2.675 542 G HA2 -0.198 3.766 3.960 0.008 0.000 0.686 542 G HA3 -0.198 3.766 3.960 0.008 0.000 0.686 542 G C -0.236 174.371 174.900 -0.488 0.000 1.215 542 G CA -0.479 44.015 45.100 -1.010 0.000 0.777 542 G HN 0.066 nan 8.290 nan 0.000 0.638 543 D N 0.239 120.461 120.400 -0.297 0.000 2.221 543 D HA -0.062 4.583 4.640 0.008 0.000 0.204 543 D C 2.006 178.253 176.300 -0.088 0.000 0.982 543 D CA 1.378 55.327 54.000 -0.086 0.000 0.857 543 D CB 0.127 40.907 40.800 -0.035 0.000 0.934 543 D HN 0.566 nan 8.370 nan 0.000 0.475 544 K N 0.154 120.481 120.400 -0.121 0.000 2.440 544 K HA 0.093 4.418 4.320 0.008 0.000 0.206 544 K C 1.594 178.142 176.600 -0.087 0.000 1.025 544 K CA -0.128 56.122 56.287 -0.062 0.000 1.135 544 K CB 0.444 32.939 32.500 -0.007 0.000 0.856 544 K HN 0.214 nan 8.250 nan 0.000 0.502 545 C N -0.854 118.302 119.300 -0.240 0.000 2.422 545 C HA 0.040 4.504 4.460 0.008 0.000 0.286 545 C C 1.908 176.884 174.990 -0.022 0.000 1.412 545 C CA 0.022 58.898 59.018 -0.236 0.000 1.786 545 C CB -1.099 26.225 27.740 -0.693 0.000 1.835 545 C HN 0.388 nan 8.230 nan 0.000 0.533 546 L N 0.567 121.787 121.223 -0.004 0.000 2.418 546 L HA 0.102 4.446 4.340 0.008 0.000 0.218 546 L C 0.372 177.278 176.870 0.060 0.000 1.125 546 L CA 0.503 55.395 54.840 0.087 0.000 0.835 546 L CB -0.614 41.512 42.059 0.113 0.000 0.953 546 L HN 0.230 nan 8.230 nan 0.000 0.454 547 D N 1.432 121.856 120.400 0.040 0.000 2.382 547 D HA 0.192 4.837 4.640 0.008 0.000 0.259 547 D C 1.253 177.580 176.300 0.045 0.000 1.224 547 D CA 0.998 55.021 54.000 0.040 0.000 0.894 547 D CB 0.906 41.725 40.800 0.033 0.000 1.127 547 D HN 0.262 nan 8.370 nan 0.000 0.487 548 G N 1.892 110.718 108.800 0.044 0.000 2.203 548 G HA2 -0.339 3.625 3.960 0.008 0.000 0.263 548 G HA3 -0.339 3.625 3.960 0.008 0.000 0.263 548 G C 1.173 176.100 174.900 0.045 0.000 1.012 548 G CA 0.441 45.568 45.100 0.045 0.000 0.749 548 G HN 0.525 nan 8.290 nan 0.000 0.512 549 V N -0.261 119.680 119.914 0.045 0.000 2.490 549 V HA 0.110 4.234 4.120 0.008 0.000 0.250 549 V C 1.627 177.732 176.094 0.018 0.000 1.061 549 V CA 1.925 64.244 62.300 0.032 0.000 1.064 549 V CB -0.078 31.758 31.823 0.021 0.000 0.670 549 V HN 0.443 nan 8.190 nan 0.000 0.461 550 L N 2.606 123.853 121.223 0.040 0.000 2.356 550 L HA 0.357 4.702 4.340 0.008 0.000 0.282 550 L C 0.635 177.560 176.870 0.093 0.000 1.132 550 L CA -0.111 54.780 54.840 0.086 0.000 0.923 550 L CB -0.250 41.859 42.059 0.083 0.000 1.278 550 L HN 0.372 nan 8.230 nan 0.000 0.436 551 N N 2.877 121.621 118.700 0.073 0.000 2.708 551 N HA -0.256 4.488 4.740 0.008 0.000 0.249 551 N C 0.123 175.648 175.510 0.026 0.000 1.097 551 N CA 0.884 53.959 53.050 0.041 0.000 0.710 551 N CB -1.030 37.489 38.487 0.053 0.000 1.032 551 N HN 0.738 nan 8.380 nan 0.000 0.551 552 N N -1.590 117.128 118.700 0.031 0.000 2.741 552 N HA -0.217 4.527 4.740 0.008 0.000 0.250 552 N C -0.581 174.947 175.510 0.030 0.000 1.115 552 N CA 0.845 53.912 53.050 0.028 0.000 0.724 552 N CB -1.238 37.259 38.487 0.017 0.000 1.090 552 N HN 0.582 nan 8.380 nan 0.000 0.558 553 N N 0.774 119.499 118.700 0.041 0.000 2.501 553 N HA 0.206 4.950 4.740 0.008 0.000 0.245 553 N C 1.082 176.640 175.510 0.081 0.000 0.974 553 N CA 0.192 53.273 53.050 0.051 0.000 0.941 553 N CB 0.928 39.443 38.487 0.047 0.000 1.122 553 N HN 0.169 nan 8.380 nan 0.000 0.507 554 S N 3.506 119.259 115.700 0.089 0.000 2.402 554 S HA -0.168 4.307 4.470 0.008 0.000 0.229 554 S C 1.793 176.454 174.600 0.102 0.000 1.021 554 S CA 0.523 58.774 58.200 0.085 0.000 0.974 554 S CB -0.601 62.648 63.200 0.082 0.000 0.800 554 S HN 0.671 nan 8.310 nan 0.000 0.484 555 Y N 2.614 122.930 120.300 0.027 0.000 2.145 555 Y HA -0.082 4.473 4.550 0.008 0.000 0.286 555 Y C 2.536 178.453 175.900 0.028 0.000 1.145 555 Y CA 2.085 60.201 58.100 0.027 0.000 1.148 555 Y CB -0.219 38.256 38.460 0.025 0.000 0.981 555 Y HN 0.189 nan 8.280 nan 0.000 0.507 556 E N -0.411 119.894 120.200 0.175 0.000 2.106 556 E HA -0.139 4.216 4.350 0.008 0.000 0.192 556 E C 2.350 178.949 176.600 -0.001 0.000 0.984 556 E CA 1.302 57.750 56.400 0.080 0.000 0.806 556 E CB -0.395 29.384 29.700 0.131 0.000 0.750 556 E HN 0.417 nan 8.360 nan 0.000 0.458 557 S N 1.530 117.243 115.700 0.022 0.000 2.383 557 S HA -0.124 4.351 4.470 0.008 0.000 0.227 557 S C 1.448 176.046 174.600 -0.003 0.000 1.026 557 S CA 1.100 59.310 58.200 0.017 0.000 0.981 557 S CB -0.150 63.071 63.200 0.035 0.000 0.818 557 S HN 0.193 nan 8.310 nan 0.000 0.472 558 D N 1.506 121.882 120.400 -0.040 0.000 2.144 558 D HA -0.000 4.644 4.640 0.008 0.000 0.199 558 D C 1.775 178.027 176.300 -0.080 0.000 0.984 558 D CA 0.675 54.638 54.000 -0.061 0.000 0.834 558 D CB -0.335 40.408 40.800 -0.094 0.000 0.955 558 D HN 0.352 nan 8.370 nan 0.000 0.465 559 I N 0.324 120.811 120.570 -0.139 0.000 2.179 559 I HA -0.252 3.923 4.170 0.008 0.000 0.242 559 I C 2.329 178.451 176.117 0.008 0.000 1.088 559 I CA 0.584 61.823 61.300 -0.102 0.000 1.357 559 I CB -0.168 37.743 38.000 -0.148 0.000 1.051 559 I HN 0.024 nan 8.210 nan 0.000 0.409 560 L N 1.023 122.257 121.223 0.019 0.000 2.042 560 L HA -0.221 4.123 4.340 0.008 0.000 0.210 560 L C 2.389 179.344 176.870 0.143 0.000 1.076 560 L CA 1.918 56.815 54.840 0.095 0.000 0.749 560 L CB -0.636 41.462 42.059 0.065 0.000 0.893 560 L HN 0.076 nan 8.230 nan 0.000 0.432 561 K N -0.628 119.823 120.400 0.085 0.000 2.057 561 K HA -0.153 4.171 4.320 0.008 0.000 0.207 561 K C 1.969 178.615 176.600 0.078 0.000 1.049 561 K CA 1.419 57.756 56.287 0.083 0.000 0.931 561 K CB -0.279 32.254 32.500 0.055 0.000 0.714 561 K HN 0.406 nan 8.250 nan 0.000 0.440 562 N N 0.336 119.074 118.700 0.064 0.000 2.188 562 N HA -0.178 4.566 4.740 0.008 0.000 0.184 562 N C 1.679 177.241 175.510 0.087 0.000 1.018 562 N CA 1.081 54.163 53.050 0.054 0.000 0.858 562 N CB -0.261 38.243 38.487 0.029 0.000 0.989 562 N HN 0.254 nan 8.380 nan 0.000 0.426 563 Y N 1.850 122.161 120.300 0.018 0.000 2.114 563 Y HA -0.125 4.430 4.550 0.008 0.000 0.284 563 Y C 2.292 178.227 175.900 0.058 0.000 1.143 563 Y CA 1.407 59.529 58.100 0.038 0.000 1.135 563 Y CB -0.368 38.125 38.460 0.055 0.000 0.980 563 Y HN -0.044 nan 8.280 nan 0.000 0.499 564 L N -0.107 121.179 121.223 0.104 0.000 2.012 564 L HA -0.267 4.078 4.340 0.008 0.000 0.210 564 L C 2.844 179.678 176.870 -0.060 0.000 1.073 564 L CA 1.295 56.138 54.840 0.006 0.000 0.748 564 L CB -1.170 40.944 42.059 0.091 0.000 0.891 564 L HN 0.365 nan 8.230 nan 0.000 0.431 565 A N -0.356 122.453 122.820 -0.018 0.000 1.902 565 A HA -0.206 4.118 4.320 0.008 0.000 0.217 565 A C 2.364 179.913 177.584 -0.059 0.000 1.181 565 A CA 2.405 54.427 52.037 -0.025 0.000 0.623 565 A CB -0.969 18.031 19.000 0.000 0.000 0.818 565 A HN 0.413 nan 8.150 nan 0.000 0.443 566 T N -0.459 114.046 114.554 -0.082 0.000 2.788 566 T HA -0.106 4.249 4.350 0.008 0.000 0.268 566 T C 1.868 176.483 174.700 -0.141 0.000 1.044 566 T CA 1.403 63.444 62.100 -0.098 0.000 1.139 566 T CB -0.210 68.605 68.868 -0.089 0.000 0.867 566 T HN 0.473 nan 8.240 nan 0.000 0.454 567 R N 0.327 120.692 120.500 -0.226 0.000 2.323 567 R HA 0.163 4.508 4.340 0.008 0.000 0.198 567 R C 1.586 177.814 176.300 -0.121 0.000 0.988 567 R CA 0.415 56.386 56.100 -0.215 0.000 1.041 567 R CB -0.053 30.045 30.300 -0.337 0.000 0.926 567 R HN 0.480 nan 8.270 nan 0.000 0.476 568 G N 1.336 110.080 108.800 -0.093 0.000 2.176 568 G HA2 -0.267 3.698 3.960 0.008 0.000 0.252 568 G HA3 -0.267 3.698 3.960 0.008 0.000 0.252 568 G C -0.043 174.820 174.900 -0.061 0.000 1.024 568 G CA 0.039 45.101 45.100 -0.065 0.000 0.755 568 G HN 0.174 nan 8.290 nan 0.000 0.507 569 L N 0.437 121.623 121.223 -0.062 0.000 2.334 569 L HA 0.760 5.104 4.340 0.008 0.000 0.272 569 L C 1.145 177.986 176.870 -0.050 0.000 1.020 569 L CA -0.475 54.332 54.840 -0.055 0.000 0.812 569 L CB 1.830 43.867 42.059 -0.037 0.000 1.264 569 L HN 0.349 nan 8.230 nan 0.000 0.439 570 T N -3.513 110.988 114.554 -0.089 0.000 2.936 570 T HA 0.162 4.516 4.350 0.008 0.000 0.282 570 T C 1.176 175.829 174.700 -0.080 0.000 1.003 570 T CA -0.758 61.275 62.100 -0.112 0.000 1.005 570 T CB 1.127 69.839 68.868 -0.260 0.000 1.097 570 T HN 0.805 nan 8.240 nan 0.000 0.532 571 W N 0.695 121.991 121.300 -0.006 0.000 2.364 571 W HA -0.066 4.599 4.660 0.007 0.000 0.281 571 W C 1.164 177.696 176.519 0.021 0.000 1.219 571 W CA 0.721 58.092 57.345 0.043 0.000 1.220 571 W CB -0.727 28.790 29.460 0.095 0.000 1.127 571 W HN 0.653 nan 8.180 nan 0.000 0.556 572 K N 1.078 120.992 120.400 -0.811 0.000 2.103 572 K HA -0.117 4.207 4.320 0.008 0.000 0.204 572 K C 1.803 178.223 176.600 -0.300 0.000 1.052 572 K CA 1.825 57.668 56.287 -0.740 0.000 0.945 572 K CB -0.375 31.546 32.500 -0.965 0.000 0.722 572 K HN 0.251 nan 8.250 nan 0.000 0.443 573 N N 0.993 119.550 118.700 -0.240 0.000 2.104 573 N HA -0.189 4.556 4.740 0.008 0.000 0.190 573 N C 1.859 177.313 175.510 -0.094 0.000 1.024 573 N CA 1.218 54.188 53.050 -0.134 0.000 0.853 573 N CB -0.071 38.355 38.487 -0.102 0.000 1.008 573 N HN 0.152 nan 8.380 nan 0.000 0.424 574 M N 0.599 120.129 119.600 -0.116 0.000 2.086 574 M HA -0.120 4.364 4.480 0.008 0.000 0.261 574 M C 2.053 178.299 176.300 -0.090 0.000 1.067 574 M CA 1.353 56.497 55.300 -0.261 0.000 1.116 574 M CB -0.019 32.354 32.600 -0.379 0.000 1.348 574 M HN 0.195 nan 8.290 nan 0.000 0.407 575 L N 0.264 121.533 121.223 0.076 0.000 2.017 575 L HA -0.157 4.188 4.340 0.008 0.000 0.208 575 L C 2.104 178.964 176.870 -0.017 0.000 1.073 575 L CA 2.287 57.200 54.840 0.121 0.000 0.745 575 L CB -1.203 40.989 42.059 0.222 0.000 0.894 575 L HN 0.329 nan 8.230 nan 0.000 0.432 576 T N -0.246 114.274 114.554 -0.056 0.000 2.635 576 T HA -0.182 4.172 4.350 0.008 0.000 0.267 576 T C 1.724 176.403 174.700 -0.036 0.000 1.040 576 T CA 1.722 63.781 62.100 -0.068 0.000 1.156 576 T CB -0.271 68.552 68.868 -0.076 0.000 0.863 576 T HN 0.376 nan 8.240 nan 0.000 0.430 577 E N 1.118 121.318 120.200 -0.001 0.000 2.153 577 E HA -0.040 4.315 4.350 0.008 0.000 0.194 577 E C 2.561 179.171 176.600 0.017 0.000 0.988 577 E CA 0.783 57.204 56.400 0.034 0.000 0.811 577 E CB -0.443 29.340 29.700 0.140 0.000 0.746 577 E HN 0.398 nan 8.360 nan 0.000 0.466 578 S N 0.809 116.565 115.700 0.094 0.000 2.402 578 S HA -0.014 4.461 4.470 0.008 0.000 0.229 578 S C 2.093 176.713 174.600 0.035 0.000 1.021 578 S CA 0.505 58.801 58.200 0.160 0.000 0.974 578 S CB -0.081 63.341 63.200 0.370 0.000 0.800 578 S HN 0.187 nan 8.310 nan 0.000 0.484 579 L N 0.954 122.171 121.223 -0.010 0.000 2.156 579 L HA -0.023 4.322 4.340 0.008 0.000 0.208 579 L C 2.222 179.067 176.870 -0.042 0.000 1.095 579 L CA 0.531 55.351 54.840 -0.033 0.000 0.770 579 L CB -0.557 41.441 42.059 -0.101 0.000 0.914 579 L HN 0.185 nan 8.230 nan 0.000 0.439 580 V N 0.247 120.120 119.914 -0.069 0.000 2.295 580 V HA -0.307 3.818 4.120 0.008 0.000 0.246 580 V C 2.756 178.773 176.094 -0.129 0.000 1.049 580 V CA 1.932 64.184 62.300 -0.080 0.000 1.024 580 V CB -0.822 30.956 31.823 -0.076 0.000 0.648 580 V HN 0.491 nan 8.190 nan 0.000 0.447 581 A N -0.351 122.311 122.820 -0.263 0.000 1.930 581 A HA -0.169 4.156 4.320 0.008 0.000 0.217 581 A C 2.143 179.603 177.584 -0.207 0.000 1.175 581 A CA 1.926 53.706 52.037 -0.430 0.000 0.627 581 A CB -0.533 17.733 19.000 -1.223 0.000 0.815 581 A HN 0.452 nan 8.150 nan 0.000 0.443 582 L N -0.019 121.161 121.223 -0.072 0.000 2.017 582 L HA -0.219 4.126 4.340 0.008 0.000 0.208 582 L C 2.519 179.425 176.870 0.061 0.000 1.073 582 L CA 2.734 57.631 54.840 0.094 0.000 0.745 582 L CB -0.807 41.344 42.059 0.155 0.000 0.894 582 L HN 0.608 nan 8.230 nan 0.000 0.432 583 Q N -0.546 119.270 119.800 0.026 0.000 2.135 583 Q HA -0.241 4.104 4.340 0.008 0.000 0.204 583 Q C 2.119 178.129 176.000 0.016 0.000 0.981 583 Q CA 1.692 57.511 55.803 0.027 0.000 0.856 583 Q CB -0.064 28.681 28.738 0.012 0.000 0.902 583 Q HN 0.499 nan 8.270 nan 0.000 0.425 584 R N -1.209 119.285 120.500 -0.010 0.000 2.313 584 R HA 0.044 4.388 4.340 0.008 0.000 0.199 584 R C 1.103 177.409 176.300 0.010 0.000 0.958 584 R CA 0.529 56.622 56.100 -0.011 0.000 1.047 584 R CB 0.191 30.467 30.300 -0.040 0.000 0.955 584 R HN 0.523 nan 8.270 nan 0.000 0.481 585 G N -0.119 108.701 108.800 0.034 0.000 2.162 585 G HA2 -0.283 3.681 3.960 0.008 0.000 0.260 585 G HA3 -0.283 3.681 3.960 0.008 0.000 0.260 585 G C 0.794 175.746 174.900 0.087 0.000 0.976 585 G CA 0.411 45.549 45.100 0.063 0.000 0.655 585 G HN 0.222 nan 8.290 nan 0.000 0.533 586 V N -0.120 119.833 119.914 0.065 0.000 2.379 586 V HA 0.232 4.357 4.120 0.008 0.000 0.245 586 V C 1.389 177.708 176.094 0.375 0.000 1.044 586 V CA 1.448 63.819 62.300 0.118 0.000 1.036 586 V CB -0.401 31.409 31.823 -0.022 0.000 0.664 586 V HN 0.278 nan 8.190 nan 0.000 0.453 587 F N -0.411 119.574 119.950 0.059 0.000 2.440 587 F HA 0.707 5.239 4.527 0.008 0.000 0.328 587 F C 0.003 175.851 175.800 0.080 0.000 1.070 587 F CA -1.936 56.109 58.000 0.074 0.000 1.011 587 F CB 0.982 40.034 39.000 0.087 0.000 1.226 587 F HN -0.147 nan 8.300 nan 0.000 0.491 588 L N 2.440 123.814 121.223 0.251 0.000 2.354 588 L HA 0.608 4.953 4.340 0.008 0.000 0.264 588 L C -0.943 176.018 176.870 0.152 0.000 1.008 588 L CA -0.797 54.149 54.840 0.175 0.000 0.819 588 L CB 2.609 44.742 42.059 0.124 0.000 1.339 588 L HN 0.346 nan 8.230 nan 0.000 0.420 589 L N 0.150 121.463 121.223 0.150 0.000 2.322 589 L HA 0.375 4.720 4.340 0.008 0.000 0.269 589 L C 1.186 178.113 176.870 0.095 0.000 1.012 589 L CA -0.402 54.512 54.840 0.123 0.000 0.815 589 L CB 2.255 44.399 42.059 0.142 0.000 1.295 589 L HN 0.840 nan 8.230 nan 0.000 0.438 590 S N -1.312 114.424 115.700 0.060 0.000 2.447 590 S HA -0.096 4.379 4.470 0.008 0.000 0.233 590 S C 0.501 175.125 174.600 0.041 0.000 1.006 590 S CA 0.497 58.725 58.200 0.046 0.000 0.957 590 S CB -0.121 63.089 63.200 0.017 0.000 0.773 590 S HN 0.667 nan 8.310 nan 0.000 0.507 591 D N 1.070 121.479 120.400 0.015 0.000 2.454 591 D HA 0.205 4.850 4.640 0.008 0.000 0.225 591 D C 0.565 176.840 176.300 -0.043 0.000 1.081 591 D CA -0.980 52.983 54.000 -0.062 0.000 0.864 591 D CB 0.702 41.445 40.800 -0.094 0.000 1.040 591 D HN 0.416 nan 8.370 nan 0.000 0.517 592 Y N 2.940 123.260 120.300 0.034 0.000 2.574 592 Y HA 0.090 4.644 4.550 0.007 0.000 0.294 592 Y C 1.508 177.435 175.900 0.045 0.000 1.142 592 Y CA 0.513 58.639 58.100 0.044 0.000 1.314 592 Y CB -0.283 38.200 38.460 0.038 0.000 0.991 592 Y HN 0.206 nan 8.280 nan 0.000 0.555 593 R N 0.395 120.742 120.500 -0.255 0.000 2.200 593 R HA 0.144 4.489 4.340 0.008 0.000 0.208 593 R C 0.045 176.348 176.300 0.005 0.000 1.033 593 R CA 0.367 56.396 56.100 -0.118 0.000 1.000 593 R CB -0.009 30.146 30.300 -0.241 0.000 0.906 593 R HN 0.149 nan 8.270 nan 0.000 0.462 594 V N 2.012 121.934 119.914 0.013 0.000 2.555 594 V HA 0.099 4.223 4.120 0.008 0.000 0.286 594 V C 0.685 176.865 176.094 0.143 0.000 1.044 594 V CA 0.025 62.359 62.300 0.056 0.000 1.026 594 V CB 1.277 33.112 31.823 0.021 0.000 0.981 594 V HN 0.362 nan 8.190 nan 0.000 0.480 595 T N 1.263 115.918 114.554 0.170 0.000 2.858 595 T HA 0.524 4.879 4.350 0.008 0.000 0.285 595 T C 1.204 176.072 174.700 0.280 0.000 1.052 595 T CA 0.020 62.237 62.100 0.196 0.000 1.009 595 T CB 1.597 70.542 68.868 0.129 0.000 1.241 595 T HN 0.661 nan 8.240 nan 0.000 0.542 596 G N -0.286 108.625 108.800 0.185 0.000 2.498 596 G HA2 -0.035 3.929 3.960 0.008 0.000 0.219 596 G HA3 -0.035 3.929 3.960 0.008 0.000 0.219 596 G C 0.764 175.758 174.900 0.156 0.000 1.119 596 G CA 0.497 45.675 45.100 0.130 0.000 0.766 596 G HN 0.754 nan 8.290 nan 0.000 0.552 597 D N -0.066 120.417 120.400 0.139 0.000 2.346 597 D HA 0.064 4.708 4.640 0.008 0.000 0.206 597 D C 1.098 177.470 176.300 0.119 0.000 1.001 597 D CA 0.275 54.341 54.000 0.110 0.000 0.871 597 D CB -0.006 40.839 40.800 0.075 0.000 0.943 597 D HN 0.063 nan 8.370 nan 0.000 0.518 598 T N 1.104 115.743 114.554 0.143 0.000 2.902 598 T HA 0.103 4.458 4.350 0.008 0.000 0.301 598 T C 0.531 175.276 174.700 0.075 0.000 1.012 598 T CA -0.157 61.996 62.100 0.088 0.000 1.151 598 T CB 1.504 70.407 68.868 0.058 0.000 0.946 598 T HN -0.233 nan 8.240 nan 0.000 0.542 599 V N 5.975 125.914 119.914 0.043 0.000 2.427 599 V HA 0.299 4.424 4.120 0.008 0.000 0.268 599 V C 0.263 176.352 176.094 -0.010 0.000 1.046 599 V CA -0.049 62.271 62.300 0.034 0.000 0.970 599 V CB -0.150 31.697 31.823 0.038 0.000 1.001 599 V HN 0.640 nan 8.190 nan 0.000 0.476 600 L N 4.997 126.195 121.223 -0.041 0.000 2.371 600 L HA 0.630 4.975 4.340 0.008 0.000 0.262 600 L C 0.236 177.007 176.870 -0.165 0.000 1.006 600 L CA -0.678 54.090 54.840 -0.121 0.000 0.818 600 L CB 2.219 44.136 42.059 -0.237 0.000 1.354 600 L HN 0.808 nan 8.230 nan 0.000 0.415 601 C N -1.123 118.035 119.300 -0.237 0.000 2.470 601 C HA 0.213 4.678 4.460 0.008 0.000 0.350 601 C C 1.731 176.583 174.990 -0.231 0.000 1.341 601 C CA -0.511 58.250 59.018 -0.428 0.000 2.440 601 C CB 0.254 27.634 27.740 -0.600 0.000 2.295 601 C HN 0.871 nan 8.230 nan 0.000 0.645 602 Y N 0.663 120.775 120.300 -0.314 0.000 2.081 602 Y HA -0.188 4.367 4.550 0.007 0.000 0.280 602 Y C 2.414 178.245 175.900 -0.116 0.000 1.163 602 Y CA 2.406 60.405 58.100 -0.168 0.000 1.135 602 Y CB -0.931 37.441 38.460 -0.147 0.000 0.970 602 Y HN 0.801 nan 8.280 nan 0.000 0.498 603 C N -0.623 118.610 119.300 -0.112 0.000 2.432 603 C HA -0.215 4.250 4.460 0.008 0.000 0.277 603 C C 3.024 177.891 174.990 -0.204 0.000 1.249 603 C CA 1.140 60.055 59.018 -0.172 0.000 1.725 603 C CB -1.691 26.064 27.740 0.025 0.000 2.028 603 C HN 0.809 nan 8.230 nan 0.000 0.477 604 C N 0.696 119.896 119.300 -0.167 0.000 2.446 604 C HA 0.012 4.476 4.460 0.008 0.000 0.277 604 C C 2.950 177.768 174.990 -0.286 0.000 1.275 604 C CA 1.350 60.257 59.018 -0.186 0.000 1.727 604 C CB -1.820 25.826 27.740 -0.156 0.000 2.010 604 C HN 0.784 nan 8.230 nan 0.000 0.486 605 G N 0.161 108.758 108.800 -0.338 0.000 2.408 605 G HA2 -0.168 3.797 3.960 0.008 0.000 0.217 605 G HA3 -0.168 3.797 3.960 0.008 0.000 0.217 605 G C 1.511 176.305 174.900 -0.176 0.000 1.150 605 G CA 0.706 45.555 45.100 -0.418 0.000 0.776 605 G HN 0.437 nan 8.290 nan 0.000 0.542 606 L N 0.794 121.854 121.223 -0.271 0.000 2.046 606 L HA 0.041 4.385 4.340 0.008 0.000 0.208 606 L C 2.739 179.606 176.870 -0.005 0.000 1.077 606 L CA 2.175 56.900 54.840 -0.191 0.000 0.747 606 L CB -0.578 41.182 42.059 -0.498 0.000 0.896 606 L HN 0.283 nan 8.230 nan 0.000 0.432 607 R N -1.248 119.204 120.500 -0.081 0.000 2.073 607 R HA -0.141 4.204 4.340 0.008 0.000 0.234 607 R C 2.184 178.497 176.300 0.022 0.000 1.134 607 R CA 1.842 57.920 56.100 -0.036 0.000 0.952 607 R CB -0.282 29.977 30.300 -0.068 0.000 0.850 607 R HN 0.398 nan 8.270 nan 0.000 0.433 608 S N 0.233 115.943 115.700 0.018 0.000 2.406 608 S HA -0.097 4.378 4.470 0.008 0.000 0.228 608 S C 1.350 176.164 174.600 0.357 0.000 1.020 608 S CA 0.945 59.227 58.200 0.136 0.000 0.965 608 S CB -0.352 62.864 63.200 0.027 0.000 0.798 608 S HN 0.393 nan 8.310 nan 0.000 0.488 609 F N 3.010 123.135 119.950 0.292 0.000 2.095 609 F HA -0.128 4.403 4.527 0.008 0.000 0.298 609 F C 2.190 178.072 175.800 0.137 0.000 1.104 609 F CA 1.454 59.614 58.000 0.267 0.000 1.232 609 F CB -0.300 38.812 39.000 0.187 0.000 0.987 609 F HN 0.016 nan 8.300 nan 0.000 0.475 610 R N 0.295 120.810 120.500 0.026 0.000 2.091 610 R HA -0.179 4.166 4.340 0.008 0.000 0.238 610 R C 2.172 178.437 176.300 -0.057 0.000 1.136 610 R CA 1.935 57.976 56.100 -0.099 0.000 0.959 610 R CB -0.590 29.707 30.300 -0.003 0.000 0.856 610 R HN 0.452 nan 8.270 nan 0.000 0.437 611 E N 0.642 120.846 120.200 0.007 0.000 2.077 611 E HA -0.178 4.176 4.350 0.008 0.000 0.193 611 E C 2.096 178.706 176.600 0.016 0.000 0.989 611 E CA 1.065 57.474 56.400 0.015 0.000 0.800 611 E CB -0.108 29.614 29.700 0.036 0.000 0.746 611 E HN 0.295 nan 8.360 nan 0.000 0.452 612 L N 0.595 121.848 121.223 0.051 0.000 2.083 612 L HA -0.161 4.184 4.340 0.008 0.000 0.209 612 L C 2.559 179.421 176.870 -0.013 0.000 1.083 612 L CA 1.143 56.027 54.840 0.074 0.000 0.752 612 L CB -0.542 41.639 42.059 0.203 0.000 0.899 612 L HN 0.167 nan 8.230 nan 0.000 0.433 613 T N -1.341 113.126 114.554 -0.146 0.000 2.788 613 T HA -0.244 4.111 4.350 0.008 0.000 0.268 613 T C 1.691 176.366 174.700 -0.042 0.000 1.044 613 T CA 1.281 63.273 62.100 -0.180 0.000 1.139 613 T CB -0.342 68.234 68.868 -0.487 0.000 0.867 613 T HN 0.304 nan 8.240 nan 0.000 0.454 614 Y N 1.863 122.078 120.300 -0.142 0.000 2.165 614 Y HA -0.212 4.342 4.550 0.007 0.000 0.286 614 Y C 2.557 178.360 175.900 -0.162 0.000 1.155 614 Y CA 1.533 59.565 58.100 -0.115 0.000 1.164 614 Y CB -0.244 38.155 38.460 -0.102 0.000 0.978 614 Y HN 0.239 nan 8.280 nan 0.000 0.513 615 Q N -1.604 118.109 119.800 -0.144 0.000 2.119 615 Q HA -0.230 4.114 4.340 0.008 0.000 0.201 615 Q C 1.981 177.686 176.000 -0.493 0.000 0.972 615 Q CA 1.661 57.147 55.803 -0.528 0.000 0.847 615 Q CB -0.458 27.570 28.738 -1.183 0.000 0.903 615 Q HN 0.672 nan 8.270 nan 0.000 0.433 616 Y N 1.484 121.608 120.300 -0.292 0.000 2.128 616 Y HA -0.322 4.232 4.550 0.008 0.000 0.284 616 Y C 2.502 178.352 175.900 -0.082 0.000 1.154 616 Y CA 1.997 60.130 58.100 0.054 0.000 1.149 616 Y CB 0.022 38.557 38.460 0.124 0.000 0.976 616 Y HN -0.055 nan 8.280 nan 0.000 0.505 617 R N 0.765 121.247 120.500 -0.029 0.000 2.083 617 R HA -0.198 4.147 4.340 0.008 0.000 0.237 617 R C 2.182 178.293 176.300 -0.316 0.000 1.137 617 R CA 2.314 58.297 56.100 -0.195 0.000 0.951 617 R CB -0.871 29.286 30.300 -0.237 0.000 0.851 617 R HN 0.512 nan 8.270 nan 0.000 0.434 618 Q N -0.149 119.426 119.800 -0.376 0.000 2.173 618 Q HA -0.139 4.205 4.340 0.008 0.000 0.208 618 Q C 1.085 176.961 176.000 -0.206 0.000 0.989 618 Q CA 1.671 57.296 55.803 -0.296 0.000 0.872 618 Q CB -0.192 28.399 28.738 -0.244 0.000 0.909 618 Q HN 0.494 nan 8.270 nan 0.000 0.420 619 N N 0.251 118.830 118.700 -0.202 0.000 2.383 619 N HA 0.096 4.841 4.740 0.008 0.000 0.192 619 N C -0.235 175.133 175.510 -0.237 0.000 1.141 619 N CA 0.153 53.111 53.050 -0.153 0.000 0.851 619 N CB 0.386 38.852 38.487 -0.036 0.000 0.976 619 N HN 0.229 nan 8.380 nan 0.000 0.465 620 I N 2.792 123.165 120.570 -0.328 0.000 2.533 620 I HA 0.095 4.269 4.170 0.008 0.000 0.284 620 I C -1.967 174.014 176.117 -0.226 0.000 1.109 620 I CA -1.531 59.540 61.300 -0.382 0.000 1.412 620 I CB 0.440 38.062 38.000 -0.630 0.000 1.396 620 I HN -0.265 nan 8.210 nan 0.000 0.543 621 P HA 0.019 nan 4.420 nan 0.000 0.265 621 P C 0.437 177.692 177.300 -0.076 0.000 1.193 621 P CA -0.076 62.977 63.100 -0.079 0.000 0.765 621 P CB 0.924 32.605 31.700 -0.031 0.000 0.823 622 A N 3.282 126.065 122.820 -0.062 0.000 1.986 622 A HA -0.218 4.107 4.320 0.008 0.000 0.220 622 A C 2.073 179.642 177.584 -0.025 0.000 1.171 622 A CA 2.250 54.258 52.037 -0.048 0.000 0.640 622 A CB -1.549 17.428 19.000 -0.038 0.000 0.811 622 A HN 0.614 nan 8.150 nan 0.000 0.451 623 S N -0.334 115.359 115.700 -0.013 0.000 2.507 623 S HA -0.100 4.374 4.470 0.008 0.000 0.235 623 S C 1.113 175.726 174.600 0.022 0.000 0.988 623 S CA 1.228 59.430 58.200 0.003 0.000 0.944 623 S CB -0.308 62.895 63.200 0.005 0.000 0.762 623 S HN 0.716 nan 8.310 nan 0.000 0.526 624 E N 0.320 120.541 120.200 0.035 0.000 2.476 624 E HA 0.358 4.712 4.350 0.008 0.000 0.196 624 E C -0.293 176.368 176.600 0.102 0.000 1.029 624 E CA -0.117 56.342 56.400 0.098 0.000 0.896 624 E CB 0.277 30.100 29.700 0.205 0.000 1.012 624 E HN 0.514 nan 8.360 nan 0.000 0.475 625 L N 1.068 122.309 121.223 0.031 0.000 2.323 625 L HA 0.463 4.808 4.340 0.008 0.000 0.265 625 L C -2.352 174.525 176.870 0.012 0.000 1.012 625 L CA -2.653 52.197 54.840 0.016 0.000 0.820 625 L CB 1.266 43.302 42.059 -0.037 0.000 1.334 625 L HN -0.211 nan 8.230 nan 0.000 0.427 626 P HA 0.011 nan 4.420 nan 0.000 0.266 626 P C 0.808 178.110 177.300 0.003 0.000 1.195 626 P CA -0.296 62.809 63.100 0.009 0.000 0.768 626 P CB 0.686 32.391 31.700 0.009 0.000 0.838 627 V N 2.745 122.660 119.914 0.001 0.000 2.332 627 V HA -0.305 3.820 4.120 0.008 0.000 0.248 627 V C 2.355 178.445 176.094 -0.006 0.000 1.055 627 V CA 2.579 64.876 62.300 -0.005 0.000 1.038 627 V CB -1.612 30.208 31.823 -0.006 0.000 0.651 627 V HN 0.701 nan 8.190 nan 0.000 0.450 628 A N -0.354 122.466 122.820 0.001 0.000 1.978 628 A HA -0.153 4.171 4.320 0.008 0.000 0.220 628 A C 2.390 179.983 177.584 0.015 0.000 1.170 628 A CA 2.018 54.057 52.037 0.002 0.000 0.636 628 A CB -0.586 18.422 19.000 0.013 0.000 0.810 628 A HN 0.363 nan 8.150 nan 0.000 0.448 629 V N 0.292 120.224 119.914 0.029 0.000 2.307 629 V HA -0.201 3.923 4.120 0.008 0.000 0.245 629 V C 2.939 179.042 176.094 0.014 0.000 1.045 629 V CA 2.385 64.715 62.300 0.050 0.000 1.024 629 V CB -1.137 30.704 31.823 0.030 0.000 0.651 629 V HN 0.829 nan 8.190 nan 0.000 0.449 630 T N -3.484 111.066 114.554 -0.007 0.000 3.055 630 T HA -0.049 4.306 4.350 0.008 0.000 0.265 630 T C 1.771 176.455 174.700 -0.028 0.000 1.111 630 T CA 1.229 63.316 62.100 -0.021 0.000 1.118 630 T CB -0.083 68.769 68.868 -0.026 0.000 0.909 630 T HN 0.337 nan 8.240 nan 0.000 0.501 631 S N 0.836 116.518 115.700 -0.030 0.000 2.489 631 S HA 0.190 4.664 4.470 0.008 0.000 0.228 631 S C 0.931 175.492 174.600 -0.065 0.000 0.995 631 S CA -0.125 58.050 58.200 -0.042 0.000 0.934 631 S CB -0.141 63.036 63.200 -0.040 0.000 0.771 631 S HN 0.522 nan 8.310 nan 0.000 0.522 632 R N 2.390 122.844 120.500 -0.076 0.000 2.590 632 R HA 0.169 4.514 4.340 0.008 0.000 0.274 632 R C -2.440 173.790 176.300 -0.118 0.000 1.061 632 R CA -1.186 54.834 56.100 -0.133 0.000 1.081 632 R CB -0.078 30.133 30.300 -0.148 0.000 0.984 632 R HN 0.161 nan 8.270 nan 0.000 0.448 633 P HA 0.021 nan 4.420 nan 0.000 0.272 633 P C -0.923 176.386 177.300 0.014 0.000 1.223 633 P CA -0.202 62.861 63.100 -0.061 0.000 0.784 633 P CB 0.609 32.275 31.700 -0.057 0.000 0.923 634 D N 0.506 120.913 120.400 0.011 0.000 2.389 634 D HA 0.056 4.701 4.640 0.008 0.000 0.247 634 D C 0.059 176.310 176.300 -0.083 0.000 1.128 634 D CA -0.042 53.935 54.000 -0.038 0.000 0.884 634 D CB 0.229 41.006 40.800 -0.038 0.000 1.194 634 D HN 0.313 nan 8.370 nan 0.000 0.441 635 C N 4.262 123.378 119.300 -0.306 0.000 2.632 635 C HA 0.123 4.587 4.460 0.008 0.000 0.415 635 C C 1.849 176.590 174.990 -0.415 0.000 1.332 635 C CA -0.560 58.082 59.018 -0.627 0.000 1.874 635 C CB -1.324 25.952 27.740 -0.773 0.000 2.596 635 C HN 0.721 nan 8.230 nan 0.000 0.590 636 Y N 1.508 121.533 120.300 -0.458 0.000 2.571 636 Y HA 0.094 4.649 4.550 0.008 0.000 0.294 636 Y C 1.600 177.284 175.900 -0.359 0.000 1.141 636 Y CA 0.361 58.206 58.100 -0.425 0.000 1.308 636 Y CB -0.516 37.647 38.460 -0.496 0.000 1.002 636 Y HN 0.818 nan 8.280 nan 0.000 0.551 637 W N 1.879 123.197 121.300 0.030 0.000 2.678 637 W HA 0.303 4.968 4.660 0.008 0.000 0.256 637 W C 1.866 178.379 176.519 -0.009 0.000 1.280 637 W CA 0.323 57.667 57.345 -0.001 0.000 1.345 637 W CB -0.232 29.237 29.460 0.015 0.000 1.118 637 W HN 0.396 nan 8.180 nan 0.000 0.629 638 G N 2.294 111.201 108.800 0.178 0.000 2.594 638 G HA2 -0.450 3.515 3.960 0.008 0.000 0.297 638 G HA3 -0.450 3.515 3.960 0.008 0.000 0.297 638 G C 1.021 176.070 174.900 0.247 0.000 1.273 638 G CA 1.140 46.326 45.100 0.143 0.000 0.974 638 G HN 0.397 nan 8.290 nan 0.000 0.552 639 R N 0.529 121.133 120.500 0.173 0.000 2.249 639 R HA -0.053 4.291 4.340 0.008 0.000 0.230 639 R C 1.455 177.794 176.300 0.064 0.000 1.121 639 R CA 1.922 58.097 56.100 0.125 0.000 0.997 639 R CB -0.378 29.873 30.300 -0.082 0.000 0.867 639 R HN 0.422 nan 8.270 nan 0.000 0.465 640 N N 0.566 119.314 118.700 0.080 0.000 2.336 640 N HA -0.003 4.742 4.740 0.008 0.000 0.189 640 N C 0.043 175.575 175.510 0.037 0.000 1.113 640 N CA 0.084 53.153 53.050 0.032 0.000 0.858 640 N CB 0.023 38.520 38.487 0.017 0.000 0.970 640 N HN 0.176 nan 8.380 nan 0.000 0.471 641 C N 1.630 121.024 119.300 0.156 0.000 2.596 641 C HA 0.082 4.547 4.460 0.008 0.000 0.414 641 C C 1.811 176.803 174.990 0.003 0.000 1.396 641 C CA -0.139 58.977 59.018 0.164 0.000 1.698 641 C CB -0.239 27.740 27.740 0.399 0.000 2.572 641 C HN 0.402 nan 8.230 nan 0.000 0.604 642 R N 2.227 122.680 120.500 -0.079 0.000 2.280 642 R HA 0.023 4.368 4.340 0.008 0.000 0.195 642 R C 1.645 177.910 176.300 -0.059 0.000 0.935 642 R CA 0.839 56.888 56.100 -0.085 0.000 1.033 642 R CB 0.036 30.258 30.300 -0.129 0.000 0.964 642 R HN 0.793 nan 8.270 nan 0.000 0.489 643 T N 1.208 115.738 114.554 -0.040 0.000 3.100 643 T HA -0.058 4.297 4.350 0.008 0.000 0.253 643 T C 1.540 176.276 174.700 0.061 0.000 1.118 643 T CA 0.346 62.415 62.100 -0.052 0.000 1.058 643 T CB 0.228 68.941 68.868 -0.258 0.000 0.953 643 T HN 0.411 nan 8.240 nan 0.000 0.515 644 Q N 1.539 121.337 119.800 -0.002 0.000 2.488 644 Q HA -0.012 4.333 4.340 0.008 0.000 0.211 644 Q C 1.996 177.962 176.000 -0.056 0.000 0.967 644 Q CA 0.864 56.568 55.803 -0.165 0.000 0.926 644 Q CB -0.824 27.523 28.738 -0.652 0.000 0.992 644 Q HN 0.540 nan 8.270 nan 0.000 0.506 645 V N -2.317 117.589 119.914 -0.014 0.000 3.141 645 V HA 0.064 4.188 4.120 0.008 0.000 0.265 645 V C 0.298 176.417 176.094 0.041 0.000 1.126 645 V CA 0.299 62.606 62.300 0.011 0.000 1.141 645 V CB -0.379 31.447 31.823 0.004 0.000 0.743 645 V HN 0.030 nan 8.190 nan 0.000 0.492 646 K N 1.225 121.663 120.400 0.064 0.000 2.234 646 K HA 0.650 4.974 4.320 0.008 0.000 0.277 646 K C 1.148 177.825 176.600 0.127 0.000 1.038 646 K CA 0.290 56.633 56.287 0.095 0.000 0.888 646 K CB 1.348 33.909 32.500 0.103 0.000 1.091 646 K HN 0.208 nan 8.250 nan 0.000 0.467 647 A N 2.221 125.111 122.820 0.117 0.000 1.917 647 A HA -0.268 4.057 4.320 0.008 0.000 0.219 647 A C 2.020 179.662 177.584 0.097 0.000 1.182 647 A CA 2.149 54.255 52.037 0.114 0.000 0.633 647 A CB -0.717 18.354 19.000 0.118 0.000 0.819 647 A HN 0.886 nan 8.150 nan 0.000 0.448 648 H N -1.731 117.373 119.070 0.057 0.000 2.353 648 H HA -0.189 4.372 4.556 0.008 0.000 0.300 648 H C 1.982 177.349 175.328 0.064 0.000 1.090 648 H CA 2.263 58.335 56.048 0.040 0.000 1.327 648 H CB -0.297 29.499 29.762 0.057 0.000 1.383 648 H HN 0.703 nan 8.280 nan 0.000 0.508 649 H N -0.296 118.802 119.070 0.047 0.000 2.395 649 H HA 0.092 4.653 4.556 0.008 0.000 0.299 649 H C 2.138 177.533 175.328 0.112 0.000 1.070 649 H CA 1.554 57.659 56.048 0.095 0.000 1.356 649 H CB -0.400 29.458 29.762 0.160 0.000 1.401 649 H HN 0.434 nan 8.280 nan 0.000 0.524 650 A N 0.719 123.520 122.820 -0.031 0.000 1.969 650 A HA -0.123 4.202 4.320 0.008 0.000 0.218 650 A C 2.516 179.854 177.584 -0.410 0.000 1.169 650 A CA 1.491 53.475 52.037 -0.089 0.000 0.635 650 A CB -0.736 18.265 19.000 0.002 0.000 0.810 650 A HN 0.615 nan 8.150 nan 0.000 0.445 651 M N -0.990 118.229 119.600 -0.634 0.000 2.200 651 M HA -0.101 4.384 4.480 0.008 0.000 0.265 651 M C 1.457 177.319 176.300 -0.730 0.000 1.066 651 M CA 1.504 56.134 55.300 -1.115 0.000 1.127 651 M CB -0.097 32.111 32.600 -0.654 0.000 1.379 651 M HN 0.158 nan 8.290 nan 0.000 0.420 652 K N -0.049 120.003 120.400 -0.579 0.000 2.167 652 K HA 0.078 4.402 4.320 0.008 0.000 0.203 652 K C -0.069 176.049 176.600 -0.803 0.000 1.052 652 K CA 0.714 56.606 56.287 -0.659 0.000 0.956 652 K CB -0.045 32.031 32.500 -0.707 0.000 0.735 652 K HN 0.257 nan 8.250 nan 0.000 0.451 653 F N 0.689 120.383 119.950 -0.427 0.000 2.551 653 F HA 0.239 4.770 4.527 0.008 0.000 0.316 653 F C 0.435 176.004 175.800 -0.386 0.000 1.089 653 F CA -1.574 56.163 58.000 -0.439 0.000 0.915 653 F CB 1.035 39.650 39.000 -0.641 0.000 1.186 653 F HN -0.173 nan 8.300 nan 0.000 0.456 654 N N 1.062 119.686 118.700 -0.125 0.000 2.483 654 N HA 0.071 4.815 4.740 0.008 0.000 0.264 654 N C -0.237 175.123 175.510 -0.250 0.000 1.197 654 N CA 0.369 53.367 53.050 -0.087 0.000 0.927 654 N CB 0.358 38.814 38.487 -0.052 0.000 1.065 654 N HN 0.570 nan 8.380 nan 0.000 0.461 655 H N 2.322 121.429 119.070 0.062 0.000 2.784 655 H HA 0.334 4.895 4.556 0.008 0.000 0.273 655 H C -0.344 175.073 175.328 0.148 0.000 1.112 655 H CA -0.283 55.821 56.048 0.094 0.000 1.162 655 H CB 0.425 30.248 29.762 0.103 0.000 1.586 655 H HN 0.446 nan 8.280 nan 0.000 0.548 656 I N 2.957 123.621 120.570 0.157 0.000 2.213 656 I HA 0.139 4.314 4.170 0.008 0.000 0.295 656 I C 0.255 176.435 176.117 0.105 0.000 1.172 656 I CA -0.233 61.120 61.300 0.090 0.000 1.443 656 I CB -1.667 36.260 38.000 -0.121 0.000 1.491 656 I HN 0.338 nan 8.210 nan 0.000 0.652 657 C N 2.050 121.470 119.300 0.200 0.000 3.275 657 C HA 0.547 5.012 4.460 0.008 0.000 0.340 657 C C -0.213 174.858 174.990 0.135 0.000 1.366 657 C CA -0.968 58.125 59.018 0.125 0.000 1.227 657 C CB 2.064 29.831 27.740 0.046 0.000 1.512 657 C HN 0.476 nan 8.230 nan 0.000 0.461 658 E N 0.653 120.907 120.200 0.091 0.000 2.349 658 E HA 0.252 4.607 4.350 0.008 0.000 0.262 658 E C -0.351 176.280 176.600 0.050 0.000 1.088 658 E CA -0.006 56.438 56.400 0.073 0.000 0.899 658 E CB 0.783 30.526 29.700 0.072 0.000 1.044 658 E HN 0.771 nan 8.360 nan 0.000 0.420 659 Q N 0.578 120.400 119.800 0.036 0.000 2.289 659 Q HA 0.038 4.382 4.340 0.008 0.000 0.273 659 Q C 0.396 176.332 176.000 -0.106 0.000 1.029 659 Q CA 0.354 56.134 55.803 -0.037 0.000 0.896 659 Q CB 0.421 29.097 28.738 -0.102 0.000 1.182 659 Q HN 0.617 nan 8.270 nan 0.000 0.385 660 T N 0.936 115.413 114.554 -0.130 0.000 2.975 660 T HA 0.343 4.697 4.350 0.008 0.000 0.257 660 T C 0.356 174.956 174.700 -0.167 0.000 1.003 660 T CA -0.359 61.693 62.100 -0.080 0.000 0.932 660 T CB 0.515 69.373 68.868 -0.017 0.000 1.087 660 T HN 0.360 nan 8.240 nan 0.000 0.512 661 R N -0.016 120.262 120.500 -0.370 0.000 2.750 661 R HA 0.580 4.924 4.340 0.008 0.000 0.281 661 R C -1.103 174.953 176.300 -0.407 0.000 0.972 661 R CA -0.682 55.188 56.100 -0.384 0.000 0.912 661 R CB 1.584 31.429 30.300 -0.757 0.000 1.187 661 R HN 0.218 nan 8.270 nan 0.000 0.464 662 F N 0.466 120.515 119.950 0.165 0.000 2.798 662 F HA 0.171 4.702 4.527 0.008 0.000 0.328 662 F C 1.557 177.501 175.800 0.240 0.000 1.098 662 F CA -0.167 57.989 58.000 0.260 0.000 1.172 662 F CB 0.159 39.229 39.000 0.116 0.000 1.072 662 F HN 0.496 nan 8.300 nan 0.000 0.555 663 K N 0.000 120.583 120.400 0.306 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 0.214 0.000 0.838 663 K CB 0.000 32.532 32.500 0.053 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543