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 2xoz_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 0.000 175.884 175.900 -0.027 0.000 1.272 425 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 425 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 426 V N 3.011 122.645 119.914 -0.466 0.000 3.040 426 V HA 0.979 5.104 4.120 0.009 0.000 0.312 426 V C -1.597 174.118 176.094 -0.632 0.000 1.115 426 V CA -1.046 61.010 62.300 -0.407 0.000 0.998 426 V CB 1.856 33.499 31.823 -0.301 0.000 1.042 426 V HN 0.516 nan 8.190 nan 0.000 0.433 427 V N 2.269 121.943 119.914 -0.400 0.000 2.577 427 V HA 0.665 4.790 4.120 0.009 0.000 0.303 427 V C 0.239 176.211 176.094 -0.204 0.000 1.042 427 V CA -0.022 62.090 62.300 -0.313 0.000 0.872 427 V CB 1.398 33.145 31.823 -0.127 0.000 0.998 427 V HN 1.464 nan 8.190 nan 0.000 0.423 428 C N 4.355 123.583 119.300 -0.119 0.000 2.668 428 C HA 0.597 5.062 4.460 0.009 0.000 0.355 428 C C 1.778 176.825 174.990 0.094 0.000 1.277 428 C CA -0.869 58.198 59.018 0.083 0.000 1.787 428 C CB 1.735 29.680 27.740 0.342 0.000 2.233 428 C HN 0.939 nan 8.230 nan 0.000 0.495 429 R N 0.380 120.900 120.500 0.032 0.000 2.261 429 R HA -0.136 4.209 4.340 0.009 0.000 0.236 429 R C 1.333 177.658 176.300 0.042 0.000 1.141 429 R CA 1.528 57.560 56.100 -0.114 0.000 1.001 429 R CB -0.399 29.600 30.300 -0.502 0.000 0.866 429 R HN 0.787 nan 8.270 nan 0.000 0.468 430 Q N -0.262 119.685 119.800 0.245 0.000 2.217 430 Q HA 0.152 4.497 4.340 0.009 0.000 0.217 430 Q C -0.039 176.054 176.000 0.156 0.000 0.844 430 Q CA -0.465 55.500 55.803 0.270 0.000 0.957 430 Q CB 0.887 29.941 28.738 0.526 0.000 1.127 430 Q HN 0.195 nan 8.270 nan 0.000 0.503 431 C N 3.367 122.739 119.300 0.119 0.000 2.679 431 C HA 0.127 4.592 4.460 0.009 0.000 0.417 431 C C -1.729 173.210 174.990 -0.085 0.000 1.302 431 C CA -0.961 58.064 59.018 0.012 0.000 1.973 431 C CB -0.056 27.673 27.740 -0.019 0.000 2.715 431 C HN 0.311 nan 8.230 nan 0.000 0.628 432 P HA 0.148 nan 4.420 nan 0.000 0.276 432 P C 0.579 177.714 177.300 -0.274 0.000 1.244 432 P CA 0.029 62.981 63.100 -0.247 0.000 0.801 432 P CB 0.477 31.945 31.700 -0.387 0.000 1.006 433 E N 1.191 121.320 120.200 -0.119 0.000 2.086 433 E HA -0.228 4.127 4.350 0.009 0.000 0.200 433 E C 1.909 178.492 176.600 -0.028 0.000 1.012 433 E CA 1.900 58.273 56.400 -0.044 0.000 0.812 433 E CB -1.086 28.629 29.700 0.026 0.000 0.743 433 E HN 0.681 nan 8.360 nan 0.000 0.453 434 Y N 0.278 120.601 120.300 0.039 0.000 2.256 434 Y HA -0.106 4.449 4.550 0.008 0.000 0.288 434 Y C 2.327 178.272 175.900 0.075 0.000 1.155 434 Y CA 1.449 59.577 58.100 0.047 0.000 1.203 434 Y CB -0.705 37.778 38.460 0.039 0.000 0.980 434 Y HN -0.122 nan 8.280 nan 0.000 0.530 435 R N 0.527 120.782 120.500 -0.409 0.000 2.073 435 R HA -0.087 4.258 4.340 0.009 0.000 0.229 435 R C 2.611 178.933 176.300 0.037 0.000 1.120 435 R CA 1.252 57.272 56.100 -0.133 0.000 0.967 435 R CB -0.222 29.893 30.300 -0.308 0.000 0.862 435 R HN 0.418 nan 8.270 nan 0.000 0.436 436 R N 0.293 120.770 120.500 -0.037 0.000 2.073 436 R HA -0.137 4.208 4.340 0.009 0.000 0.234 436 R C 1.943 178.279 176.300 0.060 0.000 1.134 436 R CA 1.547 57.658 56.100 0.018 0.000 0.952 436 R CB 0.006 30.297 30.300 -0.016 0.000 0.850 436 R HN 0.134 nan 8.270 nan 0.000 0.433 437 Q N -0.379 119.453 119.800 0.054 0.000 2.439 437 Q HA -0.053 4.292 4.340 0.009 0.000 0.211 437 Q C 1.415 177.453 176.000 0.064 0.000 0.978 437 Q CA 1.329 57.166 55.803 0.058 0.000 0.897 437 Q CB 0.148 28.924 28.738 0.064 0.000 0.956 437 Q HN 0.465 nan 8.270 nan 0.000 0.483 438 A N -0.247 122.630 122.820 0.095 0.000 2.267 438 A HA 0.458 4.783 4.320 0.009 0.000 0.213 438 A C 1.065 178.630 177.584 -0.032 0.000 1.192 438 A CA 0.393 52.464 52.037 0.058 0.000 0.851 438 A CB 0.015 19.084 19.000 0.115 0.000 0.881 438 A HN 0.232 nan 8.150 nan 0.000 0.494 439 A N 0.019 122.879 122.820 0.067 0.000 2.429 439 A HA 0.426 4.751 4.320 0.009 0.000 0.242 439 A C 0.215 177.771 177.584 -0.046 0.000 1.088 439 A CA -0.182 51.876 52.037 0.035 0.000 0.784 439 A CB 0.092 19.206 19.000 0.190 0.000 1.038 439 A HN 0.384 nan 8.150 nan 0.000 0.501 440 Q N 0.351 120.114 119.800 -0.061 0.000 2.352 440 Q HA 0.315 4.660 4.340 0.009 0.000 0.260 440 Q C -2.082 173.912 176.000 -0.010 0.000 0.976 440 Q CA -1.181 54.596 55.803 -0.044 0.000 0.881 440 Q CB -0.294 28.419 28.738 -0.042 0.000 1.235 440 Q HN 0.462 nan 8.270 nan 0.000 0.419 441 P HA 0.207 nan 4.420 nan 0.000 0.271 441 P C -2.137 175.162 177.300 -0.001 0.000 1.218 441 P CA -0.873 62.225 63.100 -0.003 0.000 0.780 441 P CB -0.300 31.396 31.700 -0.006 0.000 0.901 442 P HA 0.181 nan 4.420 nan 0.000 0.275 442 P C -0.307 176.992 177.300 -0.000 0.000 1.266 442 P CA -0.058 63.043 63.100 0.002 0.000 0.793 442 P CB 0.128 31.831 31.700 0.004 0.000 1.074 443 H N -1.425 117.645 119.070 -0.001 0.000 2.690 443 H HA 0.405 4.966 4.556 0.009 0.000 0.314 443 H C 0.045 175.372 175.328 -0.001 0.000 1.069 443 H CA -0.785 55.262 56.048 -0.002 0.000 1.436 443 H CB -0.353 29.408 29.762 -0.002 0.000 1.462 443 H HN 0.587 nan 8.280 nan 0.000 0.511 444 C N 6.145 125.444 119.300 -0.001 0.000 2.369 444 C HA 0.482 4.947 4.460 0.009 0.000 0.358 444 C C -0.746 174.244 174.990 -0.001 0.000 1.274 444 C CA -1.190 57.827 59.018 -0.001 0.000 1.935 444 C CB 0.196 27.936 27.740 -0.001 0.000 2.431 444 C HN 1.063 nan 8.230 nan 0.000 0.545 474 Y N 1.509 121.853 120.300 0.073 0.000 2.702 474 Y HA 0.333 4.886 4.550 0.006 0.000 0.336 474 Y C -0.400 175.565 175.900 0.107 0.000 1.235 474 Y CA 0.643 58.801 58.100 0.097 0.000 1.492 474 Y CB 0.614 39.159 38.460 0.141 0.000 1.308 474 Y HN -0.215 nan 8.280 nan 0.000 0.589 475 V N 5.663 125.293 119.914 -0.473 0.000 2.531 475 V HA 0.165 4.291 4.120 0.009 0.000 0.301 475 V C -0.602 175.132 176.094 -0.600 0.000 1.034 475 V CA -1.396 60.701 62.300 -0.338 0.000 0.865 475 V CB 1.232 32.954 31.823 -0.169 0.000 0.995 475 V HN 0.953 nan 8.190 nan 0.000 0.424 476 C N 8.055 127.194 119.300 -0.268 0.000 2.592 476 C HA 0.168 4.634 4.460 0.009 0.000 0.408 476 C C -1.286 173.622 174.990 -0.138 0.000 1.436 476 C CA -0.593 58.333 59.018 -0.154 0.000 1.595 476 C CB -0.947 26.820 27.740 0.044 0.000 2.487 476 C HN 0.648 nan 8.230 nan 0.000 0.610 477 P HA 0.086 nan 4.420 nan 0.000 0.274 477 P C 0.777 178.103 177.300 0.045 0.000 1.246 477 P CA -0.387 62.704 63.100 -0.015 0.000 0.795 477 P CB 0.616 32.312 31.700 -0.008 0.000 1.006 478 L N 1.496 122.783 121.223 0.107 0.000 2.081 478 L HA -0.211 4.134 4.340 0.009 0.000 0.212 478 L C 2.276 179.191 176.870 0.074 0.000 1.080 478 L CA 2.005 56.925 54.840 0.134 0.000 0.754 478 L CB -0.812 41.322 42.059 0.126 0.000 0.893 478 L HN 0.360 nan 8.230 nan 0.000 0.433 479 Q N -0.573 119.253 119.800 0.043 0.000 2.425 479 Q HA 0.132 4.477 4.340 0.009 0.000 0.204 479 Q C 0.903 176.900 176.000 -0.006 0.000 0.933 479 Q CA 0.306 56.123 55.803 0.023 0.000 0.939 479 Q CB -0.093 28.657 28.738 0.021 0.000 1.044 479 Q HN 0.589 nan 8.270 nan 0.000 0.513 480 G N 1.455 110.241 108.800 -0.024 0.000 2.353 480 G HA2 0.138 4.103 3.960 0.009 0.000 0.239 480 G HA3 0.138 4.103 3.960 0.009 0.000 0.239 480 G C 0.035 174.822 174.900 -0.188 0.000 1.295 480 G CA -0.155 44.887 45.100 -0.097 0.000 0.884 480 G HN 0.202 nan 8.290 nan 0.000 0.537 481 S N 1.405 116.975 115.700 -0.217 0.000 2.745 481 S HA 0.707 5.182 4.470 0.009 0.000 0.292 481 S C -0.495 173.852 174.600 -0.422 0.000 1.133 481 S CA -0.859 57.211 58.200 -0.217 0.000 0.998 481 S CB 1.500 64.641 63.200 -0.098 0.000 1.087 481 S HN 0.729 nan 8.310 nan 0.000 0.551 482 H N -1.026 118.006 119.070 -0.063 0.000 2.821 482 H HA 0.787 5.349 4.556 0.010 0.000 0.373 482 H C -0.426 174.854 175.328 -0.079 0.000 1.165 482 H CA -0.390 55.613 56.048 -0.075 0.000 1.154 482 H CB 1.910 31.638 29.762 -0.058 0.000 1.765 482 H HN 0.998 nan 8.280 nan 0.000 0.549 483 A N 2.111 124.947 122.820 0.027 0.000 2.401 483 A HA 0.603 4.929 4.320 0.009 0.000 0.310 483 A C -1.145 176.433 177.584 -0.009 0.000 1.075 483 A CA -0.784 51.240 52.037 -0.022 0.000 0.746 483 A CB 1.001 19.949 19.000 -0.087 0.000 1.277 483 A HN 0.595 nan 8.150 nan 0.000 0.425 484 L N 1.233 122.451 121.223 -0.007 0.000 2.305 484 L HA 0.267 4.613 4.340 0.009 0.000 0.281 484 L C 0.478 177.333 176.870 -0.026 0.000 1.085 484 L CA -0.572 54.281 54.840 0.022 0.000 0.813 484 L CB 1.092 43.185 42.059 0.056 0.000 1.157 484 L HN 0.802 nan 8.230 nan 0.000 0.436 485 C N 2.989 122.288 119.300 -0.001 0.000 2.590 485 C HA -0.020 4.445 4.460 0.009 0.000 0.411 485 C C 1.963 176.868 174.990 -0.142 0.000 1.420 485 C CA -0.047 58.929 59.018 -0.071 0.000 1.643 485 C CB -0.042 27.721 27.740 0.039 0.000 2.528 485 C HN 0.955 nan 8.230 nan 0.000 0.606 486 T N 3.982 118.283 114.554 -0.422 0.000 2.915 486 T HA -0.142 4.213 4.350 0.009 0.000 0.269 486 T C 1.740 176.300 174.700 -0.234 0.000 1.071 486 T CA 1.680 63.548 62.100 -0.386 0.000 1.132 486 T CB -0.140 68.217 68.868 -0.852 0.000 0.878 486 T HN 0.955 nan 8.240 nan 0.000 0.479 487 C N 1.126 120.320 119.300 -0.176 0.000 2.564 487 C HA 0.044 4.509 4.460 0.009 0.000 0.281 487 C C 3.054 177.687 174.990 -0.596 0.000 1.314 487 C CA 0.613 59.528 59.018 -0.172 0.000 1.706 487 C CB -1.245 26.577 27.740 0.137 0.000 2.109 487 C HN 0.770 nan 8.230 nan 0.000 0.502 488 C N -1.517 117.544 119.300 -0.397 0.000 2.780 488 C HA 0.493 4.958 4.460 0.009 0.000 0.267 488 C C 1.450 176.245 174.990 -0.324 0.000 1.266 488 C CA 0.111 58.896 59.018 -0.388 0.000 1.709 488 C CB -1.802 25.891 27.740 -0.079 0.000 1.975 488 C HN 0.636 nan 8.230 nan 0.000 0.582 489 F N -0.044 119.922 119.950 0.026 0.000 2.794 489 F HA -0.155 4.377 4.527 0.009 0.000 0.335 489 F C 0.453 176.267 175.800 0.024 0.000 0.653 489 F CA 1.040 59.044 58.000 0.007 0.000 1.266 489 F CB -2.573 36.427 39.000 0.001 0.000 1.666 489 F HN 0.463 nan 8.300 nan 0.000 0.314 490 Q N 1.958 121.865 119.800 0.179 0.000 2.222 490 Q HA 0.437 4.782 4.340 0.009 0.000 0.252 490 Q C -2.204 173.903 176.000 0.178 0.000 0.926 490 Q CA -1.938 53.963 55.803 0.162 0.000 0.899 490 Q CB 1.397 30.227 28.738 0.153 0.000 1.250 490 Q HN -0.130 nan 8.270 nan 0.000 0.441 491 P HA 0.041 nan 4.420 nan 0.000 0.271 491 P C -0.899 176.569 177.300 0.281 0.000 1.218 491 P CA 0.203 63.385 63.100 0.136 0.000 0.780 491 P CB 0.509 32.208 31.700 -0.001 0.000 0.901 492 M N 1.076 120.762 119.600 0.143 0.000 2.550 492 M HA 0.652 5.137 4.480 0.009 0.000 0.292 492 M C -3.026 173.218 176.300 -0.092 0.000 1.221 492 M CA -2.880 52.376 55.300 -0.074 0.000 0.873 492 M CB 2.460 34.710 32.600 -0.584 0.000 1.727 492 M HN -0.078 nan 8.290 nan 0.000 0.459 493 P HA 0.040 nan 4.420 nan 0.000 0.267 493 P C -1.123 175.928 177.300 -0.414 0.000 1.205 493 P CA 0.338 63.272 63.100 -0.276 0.000 0.765 493 P CB 0.277 31.877 31.700 -0.166 0.000 0.828 494 D N 3.513 123.726 120.400 -0.312 0.000 2.422 494 D HA 0.066 4.711 4.640 0.009 0.000 0.227 494 D C 0.414 176.563 176.300 -0.252 0.000 1.190 494 D CA -0.089 53.750 54.000 -0.267 0.000 0.905 494 D CB 0.040 40.736 40.800 -0.175 0.000 1.034 494 D HN 0.205 nan 8.370 nan 0.000 0.507 495 R N 2.839 123.150 120.500 -0.314 0.000 2.586 495 R HA 0.237 4.583 4.340 0.009 0.000 0.336 495 R C 1.635 177.829 176.300 -0.177 0.000 1.060 495 R CA -0.285 55.663 56.100 -0.253 0.000 1.079 495 R CB 0.776 30.864 30.300 -0.353 0.000 1.317 495 R HN 0.207 nan 8.270 nan 0.000 0.568 496 R N 0.109 120.516 120.500 -0.154 0.000 2.066 496 R HA -0.056 4.289 4.340 0.009 0.000 0.232 496 R C 1.957 178.214 176.300 -0.072 0.000 1.131 496 R CA 1.240 57.276 56.100 -0.106 0.000 0.955 496 R CB -0.257 29.986 30.300 -0.094 0.000 0.851 496 R HN 0.000 nan 8.270 nan 0.000 0.432 497 V N 1.499 121.373 119.914 -0.066 0.000 2.332 497 V HA -0.274 3.851 4.120 0.009 0.000 0.248 497 V C 2.328 178.400 176.094 -0.038 0.000 1.055 497 V CA 1.995 64.268 62.300 -0.044 0.000 1.038 497 V CB -0.503 31.297 31.823 -0.038 0.000 0.651 497 V HN 0.420 nan 8.190 nan 0.000 0.450 498 E N 0.197 120.368 120.200 -0.048 0.000 2.160 498 E HA -0.294 4.061 4.350 0.009 0.000 0.195 498 E C 2.397 178.978 176.600 -0.032 0.000 0.991 498 E CA 1.529 57.908 56.400 -0.036 0.000 0.810 498 E CB -0.084 29.588 29.700 -0.048 0.000 0.742 498 E HN 0.550 nan 8.360 nan 0.000 0.466 499 R N 0.530 121.003 120.500 -0.044 0.000 2.115 499 R HA -0.103 4.242 4.340 0.009 0.000 0.226 499 R C 1.890 178.179 176.300 -0.018 0.000 1.100 499 R CA 1.361 57.442 56.100 -0.032 0.000 0.980 499 R CB 0.038 30.314 30.300 -0.040 0.000 0.875 499 R HN 0.190 nan 8.270 nan 0.000 0.445 500 E N 0.025 120.214 120.200 -0.019 0.000 2.171 500 E HA -0.226 4.129 4.350 0.009 0.000 0.197 500 E C 1.694 178.291 176.600 -0.005 0.000 0.997 500 E CA 1.131 57.524 56.400 -0.011 0.000 0.810 500 E CB 0.090 29.783 29.700 -0.012 0.000 0.738 500 E HN 0.418 nan 8.360 nan 0.000 0.467 501 Q N -0.119 119.678 119.800 -0.006 0.000 2.378 501 Q HA 0.045 4.390 4.340 0.009 0.000 0.216 501 Q C -0.031 175.970 176.000 0.002 0.000 0.892 501 Q CA 0.479 56.281 55.803 -0.000 0.000 0.931 501 Q CB 0.760 29.499 28.738 0.001 0.000 1.086 501 Q HN 0.048 nan 8.270 nan 0.000 0.528 502 D N 0.240 120.639 120.400 -0.001 0.000 2.363 502 D HA 0.227 4.872 4.640 0.009 0.000 0.258 502 D C -2.241 174.059 176.300 -0.001 0.000 1.259 502 D CA -1.948 52.053 54.000 0.002 0.000 0.921 502 D CB 1.458 42.261 40.800 0.004 0.000 1.201 502 D HN -0.208 nan 8.370 nan 0.000 0.524 503 P HA 0.019 nan 4.420 nan 0.000 0.236 503 P C 1.089 178.392 177.300 0.005 0.000 1.172 503 P CA 0.499 63.601 63.100 0.004 0.000 0.759 503 P CB 0.224 31.928 31.700 0.007 0.000 0.843 504 R N -0.925 119.578 120.500 0.004 0.000 2.189 504 R HA 0.038 4.383 4.340 0.009 0.000 0.218 504 R C 0.398 176.698 176.300 0.001 0.000 1.074 504 R CA 0.319 56.421 56.100 0.004 0.000 0.991 504 R CB -0.364 29.940 30.300 0.007 0.000 0.883 504 R HN 0.091 nan 8.270 nan 0.000 0.457 505 V N 2.193 122.107 119.914 -0.001 0.000 2.572 505 V HA 0.115 4.240 4.120 0.009 0.000 0.291 505 V C 0.632 176.738 176.094 0.019 0.000 1.039 505 V CA -0.608 61.693 62.300 0.002 0.000 1.055 505 V CB 1.006 32.815 31.823 -0.023 0.000 0.969 505 V HN 0.244 nan 8.190 nan 0.000 0.482 506 A N 7.885 130.736 122.820 0.052 0.000 2.498 506 A HA 0.466 4.791 4.320 0.009 0.000 0.239 506 A C -2.168 175.454 177.584 0.064 0.000 1.068 506 A CA -1.009 51.066 52.037 0.063 0.000 0.766 506 A CB -0.353 18.685 19.000 0.063 0.000 1.003 506 A HN 0.717 nan 8.150 nan 0.000 0.497 507 P HA 0.132 nan 4.420 nan 0.000 0.266 507 P C -0.270 177.047 177.300 0.028 0.000 1.195 507 P CA 0.349 63.466 63.100 0.027 0.000 0.768 507 P CB 0.414 32.138 31.700 0.039 0.000 0.838 508 Q N 0.870 120.661 119.800 -0.014 0.000 2.139 508 Q HA 0.112 4.457 4.340 0.009 0.000 0.219 508 Q C 0.088 176.100 176.000 0.020 0.000 0.805 508 Q CA -0.134 55.644 55.803 -0.043 0.000 1.024 508 Q CB 0.641 29.260 28.738 -0.197 0.000 1.163 508 Q HN 0.561 nan 8.270 nan 0.000 0.485 509 Q N -1.241 118.598 119.800 0.065 0.000 2.482 509 Q HA 0.422 4.767 4.340 0.009 0.000 0.286 509 Q C -1.083 174.999 176.000 0.136 0.000 1.007 509 Q CA -0.944 54.931 55.803 0.120 0.000 0.801 509 Q CB 1.323 30.085 28.738 0.040 0.000 1.455 509 Q HN 0.099 nan 8.270 nan 0.000 0.398 510 C N 1.283 120.701 119.300 0.197 0.000 2.632 510 C HA 0.588 5.053 4.460 0.009 0.000 0.415 510 C C 1.704 176.722 174.990 0.045 0.000 1.332 510 C CA 0.504 59.583 59.018 0.101 0.000 1.874 510 C CB -0.321 27.496 27.740 0.129 0.000 2.596 510 C HN 0.933 nan 8.230 nan 0.000 0.590 511 A N 4.581 127.405 122.820 0.007 0.000 2.067 511 A HA 0.031 4.356 4.320 0.009 0.000 0.219 511 A C 1.825 179.396 177.584 -0.022 0.000 1.158 511 A CA 1.892 53.925 52.037 -0.007 0.000 0.661 511 A CB -0.284 18.707 19.000 -0.015 0.000 0.801 511 A HN 0.859 nan 8.150 nan 0.000 0.452 512 V N -0.744 119.152 119.914 -0.031 0.000 2.341 512 V HA -0.183 3.943 4.120 0.009 0.000 0.240 512 V C 2.667 178.749 176.094 -0.019 0.000 1.035 512 V CA 1.771 64.044 62.300 -0.045 0.000 1.033 512 V CB -0.467 31.312 31.823 -0.074 0.000 0.678 512 V HN 0.840 nan 8.190 nan 0.000 0.464 513 C N -1.204 118.101 119.300 0.008 0.000 2.673 513 C HA 0.419 4.884 4.460 0.009 0.000 0.264 513 C C 1.563 176.574 174.990 0.034 0.000 1.304 513 C CA -0.375 58.658 59.018 0.025 0.000 1.727 513 C CB -0.913 26.857 27.740 0.051 0.000 1.932 513 C HN 0.559 nan 8.230 nan 0.000 0.563 514 L N -1.099 120.151 121.223 0.044 0.000 4.759 514 L HA -0.179 4.166 4.340 0.009 0.000 0.419 514 L C -0.291 176.595 176.870 0.026 0.000 1.093 514 L CA 0.557 55.415 54.840 0.030 0.000 1.037 514 L CB -1.984 40.077 42.059 0.004 0.000 2.095 514 L HN 0.489 nan 8.230 nan 0.000 0.739 515 Q N 0.785 120.622 119.800 0.062 0.000 2.340 515 Q HA 0.381 4.726 4.340 0.009 0.000 0.249 515 Q C -2.061 173.870 176.000 -0.114 0.000 0.957 515 Q CA -1.613 54.163 55.803 -0.046 0.000 0.882 515 Q CB 0.516 29.219 28.738 -0.059 0.000 1.235 515 Q HN 0.027 nan 8.270 nan 0.000 0.439 516 P HA 0.346 nan 4.420 nan 0.000 0.279 516 P C -1.014 175.950 177.300 -0.560 0.000 1.239 516 P CA -0.019 62.924 63.100 -0.262 0.000 0.789 516 P CB 0.475 32.048 31.700 -0.212 0.000 0.933 517 F N 0.177 120.113 119.950 -0.023 0.000 2.619 517 F HA 0.218 4.749 4.527 0.008 0.000 0.308 517 F C 1.088 176.889 175.800 0.002 0.000 1.097 517 F CA -0.564 57.440 58.000 0.006 0.000 0.953 517 F CB 1.193 40.211 39.000 0.030 0.000 1.287 517 F HN 0.374 nan 8.300 nan 0.000 0.446 518 C N -1.172 118.270 119.300 0.237 0.000 2.780 518 C HA 0.131 4.596 4.460 0.009 0.000 0.267 518 C C 2.314 177.439 174.990 0.225 0.000 1.266 518 C CA 0.347 59.438 59.018 0.121 0.000 1.709 518 C CB -1.607 26.279 27.740 0.243 0.000 1.975 518 C HN 1.039 nan 8.230 nan 0.000 0.582 519 H N 1.302 120.495 119.070 0.205 0.000 2.352 519 H HA -0.005 4.556 4.556 0.009 0.000 0.299 519 H C 1.969 177.390 175.328 0.156 0.000 1.097 519 H CA 2.184 58.346 56.048 0.190 0.000 1.311 519 H CB -0.226 29.613 29.762 0.129 0.000 1.377 519 H HN 0.475 nan 8.280 nan 0.000 0.504 520 L N -0.988 120.311 121.223 0.127 0.000 2.156 520 L HA -0.156 4.189 4.340 0.009 0.000 0.208 520 L C 2.013 178.893 176.870 0.016 0.000 1.095 520 L CA 0.981 55.849 54.840 0.048 0.000 0.770 520 L CB -0.371 41.742 42.059 0.091 0.000 0.914 520 L HN 0.361 nan 8.230 nan 0.000 0.439 521 Y N 0.331 120.571 120.300 -0.100 0.000 2.163 521 Y HA -0.264 4.290 4.550 0.007 0.000 0.288 521 Y C 1.541 177.423 175.900 -0.031 0.000 1.136 521 Y CA 1.883 59.873 58.100 -0.183 0.000 1.147 521 Y CB 0.168 38.365 38.460 -0.438 0.000 0.987 521 Y HN 0.403 nan 8.280 nan 0.000 0.509 522 W N -1.590 119.662 121.300 -0.079 0.000 0.985 522 W HA 0.546 5.211 4.660 0.008 0.000 0.171 522 W C -0.057 176.401 176.519 -0.102 0.000 0.701 522 W CA -1.040 56.214 57.345 -0.150 0.000 0.807 522 W CB -0.601 28.801 29.460 -0.097 0.000 0.801 522 W HN 0.364 nan 8.180 nan 0.000 0.401 523 G N 1.556 110.498 108.800 0.236 0.000 3.439 523 G HA2 0.022 3.988 3.960 0.009 0.000 0.684 523 G HA3 0.022 3.988 3.960 0.009 0.000 0.684 523 G C -0.505 174.542 174.900 0.244 0.000 1.005 523 G CA -0.488 44.621 45.100 0.015 0.000 0.837 523 G HN 0.894 nan 8.290 nan 0.000 0.470 524 C N 2.710 122.254 119.300 0.407 0.000 2.405 524 C HA 0.930 5.395 4.460 0.009 0.000 0.365 524 C C 0.843 175.965 174.990 0.220 0.000 1.233 524 C CA 0.448 59.678 59.018 0.354 0.000 2.230 524 C CB 0.747 28.712 27.740 0.375 0.000 2.443 524 C HN 1.075 nan 8.230 nan 0.000 0.556 525 T N 5.477 120.098 114.554 0.111 0.000 2.881 525 T HA 0.616 4.971 4.350 0.009 0.000 0.291 525 T C -0.728 173.978 174.700 0.010 0.000 0.990 525 T CA -0.407 61.725 62.100 0.053 0.000 0.976 525 T CB 0.807 69.689 68.868 0.024 0.000 0.970 525 T HN 0.865 nan 8.240 nan 0.000 0.438 526 R N 1.886 122.377 120.500 -0.015 0.000 2.764 526 R HA 0.261 4.606 4.340 0.009 0.000 0.250 526 R C -1.304 174.957 176.300 -0.066 0.000 1.122 526 R CA -0.465 55.604 56.100 -0.052 0.000 1.022 526 R CB 1.160 31.401 30.300 -0.098 0.000 1.266 526 R HN 0.621 nan 8.270 nan 0.000 0.454 527 T N 2.292 116.813 114.554 -0.054 0.000 2.761 527 T HA 0.323 4.678 4.350 0.009 0.000 0.287 527 T C 1.160 175.793 174.700 -0.112 0.000 0.931 527 T CA 1.473 63.539 62.100 -0.057 0.000 1.164 527 T CB 0.855 69.704 68.868 -0.032 0.000 0.876 527 T HN 0.856 nan 8.240 nan 0.000 0.534 528 G N 1.951 110.651 108.800 -0.168 0.000 2.231 528 G HA2 -0.222 3.743 3.960 0.009 0.000 0.206 528 G HA3 -0.222 3.743 3.960 0.009 0.000 0.206 528 G C 0.486 175.064 174.900 -0.538 0.000 0.996 528 G CA -0.243 44.665 45.100 -0.320 0.000 0.645 528 G HN 0.910 nan 8.290 nan 0.000 0.498 529 C N 1.758 120.840 119.300 -0.362 0.000 2.325 529 C HA 0.755 5.220 4.460 0.009 0.000 0.347 529 C C 1.451 176.279 174.990 -0.270 0.000 1.263 529 C CA -0.632 58.168 59.018 -0.362 0.000 1.806 529 C CB -0.796 26.832 27.740 -0.187 0.000 2.405 529 C HN 0.339 nan 8.230 nan 0.000 0.537 530 Y N 3.515 123.696 120.300 -0.197 0.000 2.466 530 Y HA 0.327 4.882 4.550 0.008 0.000 0.272 530 Y C 1.660 177.430 175.900 -0.218 0.000 1.169 530 Y CA 0.275 58.283 58.100 -0.153 0.000 1.285 530 Y CB -0.569 37.820 38.460 -0.119 0.000 1.078 530 Y HN 1.078 nan 8.280 nan 0.000 0.523 531 G N -0.160 108.467 108.800 -0.288 0.000 2.607 531 G HA2 -0.147 3.819 3.960 0.009 0.000 0.613 531 G HA3 -0.147 3.819 3.960 0.009 0.000 0.613 531 G C 0.338 174.930 174.900 -0.513 0.000 1.099 531 G CA -0.572 43.985 45.100 -0.904 0.000 1.280 531 G HN 0.450 nan 8.290 nan 0.000 0.573 532 C N 0.150 119.218 119.300 -0.387 0.000 2.539 532 C HA 0.627 5.092 4.460 0.009 0.000 0.271 532 C C 0.725 175.486 174.990 -0.381 0.000 1.412 532 C CA -0.335 58.509 59.018 -0.290 0.000 1.729 532 C CB -1.294 26.352 27.740 -0.157 0.000 1.739 532 C HN 1.000 nan 8.230 nan 0.000 0.570 533 L N 0.735 121.875 121.223 -0.140 0.000 2.493 533 L HA 0.812 5.157 4.340 0.009 0.000 0.265 533 L C -0.673 176.242 176.870 0.075 0.000 0.954 533 L CA -0.070 54.729 54.840 -0.069 0.000 0.844 533 L CB 1.768 43.847 42.059 0.034 0.000 1.302 533 L HN 0.320 nan 8.230 nan 0.000 0.405 534 A N 4.299 127.150 122.820 0.051 0.000 2.608 534 A HA 0.844 5.169 4.320 0.009 0.000 0.292 534 A C -3.058 174.584 177.584 0.096 0.000 1.066 534 A CA -1.213 50.884 52.037 0.100 0.000 0.676 534 A CB 1.285 20.358 19.000 0.121 0.000 1.277 534 A HN 0.402 nan 8.150 nan 0.000 0.413 535 P HA 0.049 nan 4.420 nan 0.000 0.265 535 P C 0.729 178.156 177.300 0.211 0.000 1.187 535 P CA -0.014 63.163 63.100 0.129 0.000 0.766 535 P CB 0.201 31.962 31.700 0.101 0.000 0.820 536 F N 3.720 123.694 119.950 0.040 0.000 2.091 536 F HA -0.249 4.283 4.527 0.008 0.000 0.299 536 F C 2.003 177.843 175.800 0.067 0.000 1.103 536 F CA 1.506 59.537 58.000 0.051 0.000 1.228 536 F CB -1.218 37.818 39.000 0.060 0.000 0.984 536 F HN 0.416 nan 8.300 nan 0.000 0.477 537 C N -0.413 118.955 119.300 0.113 0.000 2.422 537 C HA -0.031 4.434 4.460 0.009 0.000 0.286 537 C C 1.817 176.817 174.990 0.016 0.000 1.412 537 C CA 0.777 59.779 59.018 -0.028 0.000 1.786 537 C CB -1.188 26.537 27.740 -0.025 0.000 1.835 537 C HN 0.405 nan 8.230 nan 0.000 0.533 538 E N -0.019 120.230 120.200 0.083 0.000 2.562 538 E HA 0.294 4.649 4.350 0.009 0.000 0.214 538 E C 0.263 176.936 176.600 0.123 0.000 0.979 538 E CA -0.311 56.133 56.400 0.072 0.000 1.002 538 E CB 0.176 29.916 29.700 0.066 0.000 1.048 538 E HN 0.621 nan 8.360 nan 0.000 0.488 539 L N 2.726 124.059 121.223 0.184 0.000 2.499 539 L HA 0.068 4.413 4.340 0.009 0.000 0.273 539 L C -0.144 176.869 176.870 0.238 0.000 1.195 539 L CA 0.151 55.108 54.840 0.195 0.000 0.882 539 L CB 0.329 42.530 42.059 0.238 0.000 1.133 539 L HN -0.160 nan 8.230 nan 0.000 0.483 540 N N 5.891 124.709 118.700 0.196 0.000 2.434 540 N HA 0.237 4.982 4.740 0.009 0.000 0.272 540 N C 0.307 175.888 175.510 0.117 0.000 1.040 540 N CA -0.213 52.971 53.050 0.222 0.000 0.956 540 N CB 1.580 40.152 38.487 0.141 0.000 1.108 540 N HN 0.672 nan 8.380 nan 0.000 0.481 541 L N 0.819 121.928 121.223 -0.191 0.000 2.693 541 L HA 0.315 4.660 4.340 0.009 0.000 0.235 541 L C 0.982 177.602 176.870 -0.416 0.000 1.127 541 L CA -0.154 54.481 54.840 -0.341 0.000 0.914 541 L CB -0.062 41.408 42.059 -0.982 0.000 1.193 541 L HN 0.714 nan 8.230 nan 0.000 0.502 542 G N 0.066 108.443 108.800 -0.705 0.000 2.663 542 G HA2 -0.198 3.767 3.960 0.009 0.000 0.686 542 G HA3 -0.198 3.767 3.960 0.009 0.000 0.686 542 G C -0.292 174.352 174.900 -0.426 0.000 1.246 542 G CA -0.457 44.080 45.100 -0.939 0.000 0.795 542 G HN 0.022 nan 8.290 nan 0.000 0.627 543 D N 0.137 120.382 120.400 -0.258 0.000 2.263 543 D HA -0.048 4.598 4.640 0.009 0.000 0.208 543 D C 1.987 178.254 176.300 -0.055 0.000 0.971 543 D CA 1.297 55.263 54.000 -0.057 0.000 0.867 543 D CB 0.136 40.923 40.800 -0.022 0.000 0.929 543 D HN 0.543 nan 8.370 nan 0.000 0.492 544 K N 0.082 120.424 120.400 -0.097 0.000 2.455 544 K HA 0.092 4.417 4.320 0.009 0.000 0.206 544 K C 1.604 178.158 176.600 -0.076 0.000 1.027 544 K CA -0.135 56.124 56.287 -0.047 0.000 1.113 544 K CB 0.478 32.978 32.500 -0.000 0.000 0.850 544 K HN 0.191 nan 8.250 nan 0.000 0.503 545 C N -0.902 118.265 119.300 -0.222 0.000 2.437 545 C HA 0.059 4.524 4.460 0.009 0.000 0.283 545 C C 1.952 176.926 174.990 -0.025 0.000 1.424 545 C CA -0.027 58.863 59.018 -0.214 0.000 1.782 545 C CB -1.079 26.296 27.740 -0.609 0.000 1.833 545 C HN 0.402 nan 8.230 nan 0.000 0.532 546 L N 0.749 121.970 121.223 -0.005 0.000 2.376 546 L HA 0.045 4.390 4.340 0.009 0.000 0.219 546 L C 0.426 177.337 176.870 0.069 0.000 1.133 546 L CA 0.711 55.608 54.840 0.095 0.000 0.816 546 L CB -0.593 41.542 42.059 0.126 0.000 0.933 546 L HN 0.288 nan 8.230 nan 0.000 0.449 547 D N 1.031 121.459 120.400 0.047 0.000 2.401 547 D HA 0.179 4.825 4.640 0.009 0.000 0.254 547 D C 1.228 177.558 176.300 0.050 0.000 1.192 547 D CA 0.919 54.946 54.000 0.046 0.000 0.885 547 D CB 0.909 41.732 40.800 0.039 0.000 1.147 547 D HN 0.239 nan 8.370 nan 0.000 0.478 548 G N 1.915 110.745 108.800 0.050 0.000 2.269 548 G HA2 -0.343 3.622 3.960 0.009 0.000 0.277 548 G HA3 -0.343 3.622 3.960 0.009 0.000 0.277 548 G C 1.196 176.124 174.900 0.047 0.000 1.008 548 G CA 0.508 45.637 45.100 0.049 0.000 0.774 548 G HN 0.525 nan 8.290 nan 0.000 0.511 549 V N -0.402 119.542 119.914 0.050 0.000 2.568 549 V HA 0.073 4.198 4.120 0.009 0.000 0.253 549 V C 1.678 177.782 176.094 0.017 0.000 1.072 549 V CA 1.945 64.265 62.300 0.033 0.000 1.084 549 V CB -0.068 31.771 31.823 0.026 0.000 0.676 549 V HN 0.454 nan 8.190 nan 0.000 0.469 550 L N 2.536 123.786 121.223 0.045 0.000 2.389 550 L HA 0.365 4.710 4.340 0.009 0.000 0.265 550 L C 0.583 177.507 176.870 0.089 0.000 1.167 550 L CA -0.114 54.780 54.840 0.089 0.000 1.045 550 L CB -0.396 41.724 42.059 0.102 0.000 1.351 550 L HN 0.378 nan 8.230 nan 0.000 0.419 551 N N 2.561 121.295 118.700 0.057 0.000 2.735 551 N HA -0.241 4.504 4.740 0.009 0.000 0.248 551 N C 0.100 175.621 175.510 0.018 0.000 1.083 551 N CA 0.838 53.904 53.050 0.026 0.000 0.703 551 N CB -1.066 37.439 38.487 0.030 0.000 1.005 551 N HN 0.723 nan 8.380 nan 0.000 0.550 552 N N -1.757 116.959 118.700 0.026 0.000 2.714 552 N HA -0.224 4.521 4.740 0.009 0.000 0.250 552 N C -0.510 175.018 175.510 0.031 0.000 1.117 552 N CA 0.852 53.917 53.050 0.026 0.000 0.719 552 N CB -1.243 37.252 38.487 0.013 0.000 1.081 552 N HN 0.581 nan 8.380 nan 0.000 0.557 553 N N 0.958 119.684 118.700 0.044 0.000 2.485 553 N HA 0.198 4.943 4.740 0.009 0.000 0.243 553 N C 1.071 176.636 175.510 0.093 0.000 0.987 553 N CA 0.194 53.281 53.050 0.061 0.000 0.940 553 N CB 0.933 39.455 38.487 0.058 0.000 1.122 553 N HN 0.186 nan 8.380 nan 0.000 0.509 554 S N 3.530 119.291 115.700 0.101 0.000 2.406 554 S HA -0.147 4.328 4.470 0.009 0.000 0.228 554 S C 1.794 176.463 174.600 0.115 0.000 1.020 554 S CA 0.403 58.660 58.200 0.096 0.000 0.965 554 S CB -0.561 62.691 63.200 0.086 0.000 0.798 554 S HN 0.674 nan 8.310 nan 0.000 0.488 555 Y N 2.696 123.019 120.300 0.038 0.000 2.145 555 Y HA -0.078 4.477 4.550 0.009 0.000 0.286 555 Y C 2.498 178.421 175.900 0.039 0.000 1.145 555 Y CA 2.062 60.184 58.100 0.036 0.000 1.148 555 Y CB -0.230 38.250 38.460 0.034 0.000 0.981 555 Y HN 0.180 nan 8.280 nan 0.000 0.507 556 E N -0.431 119.895 120.200 0.210 0.000 2.106 556 E HA -0.139 4.216 4.350 0.009 0.000 0.192 556 E C 2.349 178.965 176.600 0.026 0.000 0.984 556 E CA 1.278 57.745 56.400 0.112 0.000 0.806 556 E CB -0.365 29.432 29.700 0.161 0.000 0.750 556 E HN 0.422 nan 8.360 nan 0.000 0.458 557 S N 1.508 117.233 115.700 0.043 0.000 2.368 557 S HA -0.121 4.354 4.470 0.009 0.000 0.224 557 S C 1.470 176.077 174.600 0.012 0.000 1.029 557 S CA 1.108 59.328 58.200 0.034 0.000 0.988 557 S CB -0.160 63.069 63.200 0.049 0.000 0.838 557 S HN 0.201 nan 8.310 nan 0.000 0.462 558 D N 1.413 121.799 120.400 -0.023 0.000 2.178 558 D HA -0.013 4.632 4.640 0.009 0.000 0.201 558 D C 1.768 178.028 176.300 -0.066 0.000 0.980 558 D CA 0.658 54.631 54.000 -0.045 0.000 0.842 558 D CB -0.343 40.411 40.800 -0.076 0.000 0.948 558 D HN 0.348 nan 8.370 nan 0.000 0.472 559 I N 0.347 120.844 120.570 -0.123 0.000 2.179 559 I HA -0.256 3.919 4.170 0.009 0.000 0.242 559 I C 2.324 178.453 176.117 0.021 0.000 1.088 559 I CA 0.591 61.838 61.300 -0.089 0.000 1.357 559 I CB -0.129 37.789 38.000 -0.136 0.000 1.051 559 I HN 0.008 nan 8.210 nan 0.000 0.409 560 L N 0.896 122.140 121.223 0.036 0.000 2.042 560 L HA -0.225 4.120 4.340 0.009 0.000 0.210 560 L C 2.385 179.351 176.870 0.159 0.000 1.076 560 L CA 1.913 56.821 54.840 0.113 0.000 0.749 560 L CB -0.632 41.479 42.059 0.087 0.000 0.893 560 L HN 0.082 nan 8.230 nan 0.000 0.432 561 K N -0.623 119.837 120.400 0.099 0.000 2.063 561 K HA -0.164 4.161 4.320 0.009 0.000 0.208 561 K C 1.960 178.611 176.600 0.084 0.000 1.048 561 K CA 1.498 57.840 56.287 0.092 0.000 0.928 561 K CB -0.306 32.232 32.500 0.063 0.000 0.713 561 K HN 0.397 nan 8.250 nan 0.000 0.442 562 N N 0.284 119.026 118.700 0.070 0.000 2.166 562 N HA -0.179 4.566 4.740 0.009 0.000 0.186 562 N C 1.656 177.217 175.510 0.085 0.000 1.019 562 N CA 1.066 54.149 53.050 0.056 0.000 0.856 562 N CB -0.222 38.284 38.487 0.032 0.000 0.993 562 N HN 0.271 nan 8.380 nan 0.000 0.426 563 Y N 1.691 122.004 120.300 0.022 0.000 2.163 563 Y HA -0.088 4.467 4.550 0.008 0.000 0.288 563 Y C 2.286 178.222 175.900 0.060 0.000 1.136 563 Y CA 1.310 59.435 58.100 0.041 0.000 1.147 563 Y CB -0.321 38.176 38.460 0.061 0.000 0.987 563 Y HN -0.054 nan 8.280 nan 0.000 0.509 564 L N -0.155 121.117 121.223 0.081 0.000 2.012 564 L HA -0.257 4.089 4.340 0.009 0.000 0.210 564 L C 2.835 179.660 176.870 -0.074 0.000 1.073 564 L CA 1.251 56.087 54.840 -0.006 0.000 0.748 564 L CB -1.121 40.990 42.059 0.087 0.000 0.891 564 L HN 0.369 nan 8.230 nan 0.000 0.431 565 A N -0.353 122.450 122.820 -0.029 0.000 1.908 565 A HA -0.210 4.115 4.320 0.009 0.000 0.218 565 A C 2.352 179.894 177.584 -0.070 0.000 1.181 565 A CA 2.430 54.447 52.037 -0.034 0.000 0.627 565 A CB -0.965 18.031 19.000 -0.006 0.000 0.818 565 A HN 0.406 nan 8.150 nan 0.000 0.445 566 T N -0.544 113.953 114.554 -0.095 0.000 2.867 566 T HA -0.090 4.265 4.350 0.009 0.000 0.268 566 T C 1.886 176.497 174.700 -0.150 0.000 1.057 566 T CA 1.333 63.370 62.100 -0.106 0.000 1.136 566 T CB -0.196 68.614 68.868 -0.096 0.000 0.874 566 T HN 0.461 nan 8.240 nan 0.000 0.466 567 R N 0.252 120.608 120.500 -0.240 0.000 2.307 567 R HA 0.157 4.502 4.340 0.009 0.000 0.199 567 R C 1.627 177.849 176.300 -0.130 0.000 1.000 567 R CA 0.465 56.430 56.100 -0.226 0.000 1.023 567 R CB -0.006 30.080 30.300 -0.358 0.000 0.908 567 R HN 0.482 nan 8.270 nan 0.000 0.473 568 G N 1.294 110.032 108.800 -0.103 0.000 2.176 568 G HA2 -0.258 3.707 3.960 0.009 0.000 0.252 568 G HA3 -0.258 3.707 3.960 0.009 0.000 0.252 568 G C -0.030 174.828 174.900 -0.070 0.000 1.024 568 G CA -0.049 45.008 45.100 -0.073 0.000 0.755 568 G HN 0.162 nan 8.290 nan 0.000 0.507 569 L N 0.877 122.056 121.223 -0.073 0.000 2.334 569 L HA 0.696 5.042 4.340 0.009 0.000 0.275 569 L C 1.213 178.046 176.870 -0.062 0.000 1.036 569 L CA -0.417 54.383 54.840 -0.066 0.000 0.807 569 L CB 1.636 43.667 42.059 -0.047 0.000 1.231 569 L HN 0.353 nan 8.230 nan 0.000 0.438 570 T N -3.179 111.311 114.554 -0.108 0.000 2.912 570 T HA 0.143 4.498 4.350 0.009 0.000 0.280 570 T C 1.220 175.850 174.700 -0.117 0.000 0.989 570 T CA -0.767 61.248 62.100 -0.142 0.000 0.995 570 T CB 1.107 69.788 68.868 -0.312 0.000 1.077 570 T HN 0.801 nan 8.240 nan 0.000 0.531 571 W N 0.550 121.839 121.300 -0.020 0.000 2.387 571 W HA -0.055 4.610 4.660 0.008 0.000 0.272 571 W C 1.164 177.675 176.519 -0.012 0.000 1.224 571 W CA 0.600 57.956 57.345 0.019 0.000 1.210 571 W CB -0.706 28.789 29.460 0.057 0.000 1.125 571 W HN 0.653 nan 8.180 nan 0.000 0.572 572 K N 1.087 120.991 120.400 -0.828 0.000 2.103 572 K HA -0.110 4.215 4.320 0.009 0.000 0.204 572 K C 1.820 178.233 176.600 -0.310 0.000 1.052 572 K CA 1.793 57.620 56.287 -0.768 0.000 0.945 572 K CB -0.305 31.598 32.500 -0.995 0.000 0.722 572 K HN 0.225 nan 8.250 nan 0.000 0.443 573 N N 0.867 119.417 118.700 -0.251 0.000 2.104 573 N HA -0.193 4.552 4.740 0.009 0.000 0.190 573 N C 1.840 177.291 175.510 -0.098 0.000 1.024 573 N CA 1.318 54.283 53.050 -0.141 0.000 0.853 573 N CB -0.071 38.348 38.487 -0.113 0.000 1.008 573 N HN 0.151 nan 8.380 nan 0.000 0.424 574 M N 0.605 120.134 119.600 -0.119 0.000 2.086 574 M HA -0.118 4.367 4.480 0.009 0.000 0.261 574 M C 2.029 178.279 176.300 -0.084 0.000 1.067 574 M CA 1.327 56.471 55.300 -0.260 0.000 1.116 574 M CB -0.024 32.347 32.600 -0.381 0.000 1.348 574 M HN 0.181 nan 8.290 nan 0.000 0.407 575 L N 0.406 121.683 121.223 0.090 0.000 1.989 575 L HA -0.181 4.164 4.340 0.009 0.000 0.211 575 L C 2.163 179.025 176.870 -0.014 0.000 1.071 575 L CA 2.359 57.278 54.840 0.130 0.000 0.749 575 L CB -1.219 40.957 42.059 0.194 0.000 0.890 575 L HN 0.344 nan 8.230 nan 0.000 0.431 576 T N -0.429 114.093 114.554 -0.053 0.000 2.684 576 T HA -0.174 4.181 4.350 0.009 0.000 0.267 576 T C 1.739 176.417 174.700 -0.035 0.000 1.036 576 T CA 1.640 63.700 62.100 -0.066 0.000 1.148 576 T CB -0.231 68.592 68.868 -0.076 0.000 0.863 576 T HN 0.363 nan 8.240 nan 0.000 0.436 577 E N 1.119 121.316 120.200 -0.004 0.000 2.110 577 E HA -0.037 4.318 4.350 0.009 0.000 0.193 577 E C 2.611 179.214 176.600 0.005 0.000 0.988 577 E CA 0.822 57.238 56.400 0.027 0.000 0.804 577 E CB -0.508 29.270 29.700 0.130 0.000 0.745 577 E HN 0.389 nan 8.360 nan 0.000 0.458 578 S N 0.996 116.746 115.700 0.083 0.000 2.382 578 S HA -0.063 4.412 4.470 0.009 0.000 0.228 578 S C 2.106 176.737 174.600 0.051 0.000 1.027 578 S CA 0.667 58.955 58.200 0.145 0.000 0.991 578 S CB -0.162 63.249 63.200 0.352 0.000 0.823 578 S HN 0.192 nan 8.310 nan 0.000 0.469 579 L N 0.915 122.138 121.223 0.001 0.000 2.217 579 L HA -0.023 4.322 4.340 0.009 0.000 0.211 579 L C 2.192 179.049 176.870 -0.023 0.000 1.107 579 L CA 0.531 55.361 54.840 -0.016 0.000 0.783 579 L CB -0.496 41.511 42.059 -0.087 0.000 0.919 579 L HN 0.194 nan 8.230 nan 0.000 0.442 580 V N 0.058 119.938 119.914 -0.056 0.000 2.358 580 V HA -0.246 3.880 4.120 0.009 0.000 0.246 580 V C 2.718 178.747 176.094 -0.108 0.000 1.047 580 V CA 1.753 64.014 62.300 -0.066 0.000 1.035 580 V CB -0.685 31.099 31.823 -0.065 0.000 0.658 580 V HN 0.472 nan 8.190 nan 0.000 0.452 581 A N -0.283 122.400 122.820 -0.228 0.000 1.969 581 A HA -0.162 4.163 4.320 0.009 0.000 0.218 581 A C 2.130 179.625 177.584 -0.149 0.000 1.169 581 A CA 1.858 53.672 52.037 -0.372 0.000 0.635 581 A CB -0.482 17.867 19.000 -1.086 0.000 0.810 581 A HN 0.449 nan 8.150 nan 0.000 0.445 582 L N -0.087 121.126 121.223 -0.016 0.000 2.017 582 L HA -0.195 4.150 4.340 0.009 0.000 0.208 582 L C 2.501 179.419 176.870 0.081 0.000 1.073 582 L CA 2.658 57.572 54.840 0.123 0.000 0.745 582 L CB -0.770 41.394 42.059 0.175 0.000 0.894 582 L HN 0.594 nan 8.230 nan 0.000 0.432 583 Q N -0.480 119.347 119.800 0.046 0.000 2.181 583 Q HA -0.233 4.112 4.340 0.009 0.000 0.205 583 Q C 2.053 178.070 176.000 0.028 0.000 0.980 583 Q CA 1.618 57.446 55.803 0.041 0.000 0.862 583 Q CB -0.028 28.724 28.738 0.024 0.000 0.905 583 Q HN 0.528 nan 8.270 nan 0.000 0.429 584 R N -1.490 119.013 120.500 0.005 0.000 2.310 584 R HA 0.063 4.408 4.340 0.009 0.000 0.202 584 R C 1.101 177.412 176.300 0.019 0.000 0.933 584 R CA 0.537 56.637 56.100 0.000 0.000 1.054 584 R CB 0.424 30.707 30.300 -0.029 0.000 0.985 584 R HN 0.495 nan 8.270 nan 0.000 0.489 585 G N -0.068 108.759 108.800 0.045 0.000 2.175 585 G HA2 -0.269 3.697 3.960 0.009 0.000 0.244 585 G HA3 -0.269 3.697 3.960 0.009 0.000 0.244 585 G C 0.785 175.741 174.900 0.095 0.000 0.982 585 G CA 0.302 45.443 45.100 0.070 0.000 0.641 585 G HN 0.184 nan 8.290 nan 0.000 0.527 586 V N 0.239 120.201 119.914 0.080 0.000 2.488 586 V HA 0.272 4.398 4.120 0.009 0.000 0.246 586 V C 1.376 177.696 176.094 0.377 0.000 1.046 586 V CA 1.385 63.763 62.300 0.130 0.000 1.053 586 V CB -0.394 31.426 31.823 -0.004 0.000 0.679 586 V HN 0.262 nan 8.190 nan 0.000 0.458 587 F N -0.285 119.701 119.950 0.059 0.000 2.440 587 F HA 0.711 5.244 4.527 0.009 0.000 0.328 587 F C 0.029 175.878 175.800 0.081 0.000 1.070 587 F CA -1.865 56.180 58.000 0.074 0.000 1.011 587 F CB 0.934 39.986 39.000 0.087 0.000 1.226 587 F HN -0.139 nan 8.300 nan 0.000 0.491 588 L N 2.266 123.629 121.223 0.232 0.000 2.350 588 L HA 0.653 4.998 4.340 0.009 0.000 0.260 588 L C -1.119 175.834 176.870 0.139 0.000 1.015 588 L CA -0.855 54.084 54.840 0.165 0.000 0.821 588 L CB 2.573 44.701 42.059 0.116 0.000 1.370 588 L HN 0.326 nan 8.230 nan 0.000 0.416 589 L N -0.045 121.263 121.223 0.141 0.000 2.354 589 L HA 0.380 4.725 4.340 0.009 0.000 0.269 589 L C 1.138 178.065 176.870 0.096 0.000 1.005 589 L CA -0.479 54.430 54.840 0.115 0.000 0.819 589 L CB 2.293 44.432 42.059 0.134 0.000 1.311 589 L HN 0.845 nan 8.230 nan 0.000 0.423 590 S N -1.036 114.701 115.700 0.061 0.000 2.419 590 S HA -0.135 4.340 4.470 0.009 0.000 0.235 590 S C 0.570 175.205 174.600 0.058 0.000 1.019 590 S CA 0.820 59.051 58.200 0.053 0.000 0.982 590 S CB -0.156 63.057 63.200 0.023 0.000 0.789 590 S HN 0.700 nan 8.310 nan 0.000 0.490 591 D N 0.969 121.387 120.400 0.030 0.000 2.454 591 D HA 0.205 4.850 4.640 0.009 0.000 0.225 591 D C 0.577 176.857 176.300 -0.032 0.000 1.081 591 D CA -0.959 53.017 54.000 -0.039 0.000 0.864 591 D CB 0.644 41.395 40.800 -0.082 0.000 1.040 591 D HN 0.446 nan 8.370 nan 0.000 0.517 592 Y N 2.845 123.165 120.300 0.034 0.000 2.574 592 Y HA 0.077 4.632 4.550 0.008 0.000 0.294 592 Y C 1.559 177.486 175.900 0.046 0.000 1.142 592 Y CA 0.517 58.644 58.100 0.044 0.000 1.314 592 Y CB -0.257 38.226 38.460 0.038 0.000 0.991 592 Y HN 0.186 nan 8.280 nan 0.000 0.555 593 R N 0.491 120.787 120.500 -0.341 0.000 2.193 593 R HA 0.119 4.464 4.340 0.009 0.000 0.213 593 R C 0.016 176.299 176.300 -0.029 0.000 1.055 593 R CA 0.421 56.406 56.100 -0.190 0.000 0.995 593 R CB -0.057 30.064 30.300 -0.297 0.000 0.893 593 R HN 0.153 nan 8.270 nan 0.000 0.459 594 V N 2.167 122.076 119.914 -0.009 0.000 2.530 594 V HA 0.086 4.211 4.120 0.009 0.000 0.282 594 V C 0.721 176.894 176.094 0.133 0.000 1.048 594 V CA -0.031 62.292 62.300 0.039 0.000 0.997 594 V CB 1.178 33.004 31.823 0.006 0.000 0.987 594 V HN 0.349 nan 8.190 nan 0.000 0.477 595 T N 1.443 116.092 114.554 0.158 0.000 2.807 595 T HA 0.534 4.889 4.350 0.009 0.000 0.277 595 T C 1.226 176.096 174.700 0.284 0.000 1.006 595 T CA 0.027 62.243 62.100 0.194 0.000 1.006 595 T CB 1.609 70.554 68.868 0.129 0.000 1.274 595 T HN 0.627 nan 8.240 nan 0.000 0.569 596 G N -0.394 108.529 108.800 0.204 0.000 2.509 596 G HA2 -0.006 3.959 3.960 0.009 0.000 0.218 596 G HA3 -0.006 3.959 3.960 0.009 0.000 0.218 596 G C 0.787 175.792 174.900 0.175 0.000 1.124 596 G CA 0.347 45.549 45.100 0.170 0.000 0.776 596 G HN 0.747 nan 8.290 nan 0.000 0.547 597 D N 0.188 120.673 120.400 0.142 0.000 2.333 597 D HA 0.042 4.687 4.640 0.009 0.000 0.208 597 D C 1.056 177.424 176.300 0.113 0.000 0.984 597 D CA 0.330 54.396 54.000 0.110 0.000 0.873 597 D CB -0.030 40.816 40.800 0.076 0.000 0.935 597 D HN 0.071 nan 8.370 nan 0.000 0.521 598 T N 1.254 115.886 114.554 0.130 0.000 2.902 598 T HA 0.111 4.466 4.350 0.009 0.000 0.301 598 T C 0.580 175.318 174.700 0.064 0.000 1.012 598 T CA -0.208 61.938 62.100 0.076 0.000 1.151 598 T CB 1.519 70.413 68.868 0.042 0.000 0.946 598 T HN -0.225 nan 8.240 nan 0.000 0.542 599 V N 6.017 125.953 119.914 0.037 0.000 2.439 599 V HA 0.283 4.408 4.120 0.009 0.000 0.271 599 V C 0.293 176.377 176.094 -0.017 0.000 1.040 599 V CA -0.045 62.271 62.300 0.028 0.000 1.002 599 V CB -0.279 31.565 31.823 0.035 0.000 1.000 599 V HN 0.650 nan 8.190 nan 0.000 0.477 600 L N 4.937 126.131 121.223 -0.048 0.000 2.371 600 L HA 0.618 4.963 4.340 0.009 0.000 0.262 600 L C 0.194 176.963 176.870 -0.168 0.000 1.006 600 L CA -0.653 54.110 54.840 -0.128 0.000 0.818 600 L CB 2.262 44.175 42.059 -0.243 0.000 1.354 600 L HN 0.827 nan 8.230 nan 0.000 0.415 601 C N -0.972 118.187 119.300 -0.235 0.000 2.480 601 C HA 0.224 4.689 4.460 0.009 0.000 0.358 601 C C 1.745 176.603 174.990 -0.221 0.000 1.309 601 C CA -0.534 58.240 59.018 -0.405 0.000 2.465 601 C CB 0.328 27.725 27.740 -0.572 0.000 2.379 601 C HN 0.881 nan 8.230 nan 0.000 0.642 602 Y N 0.953 121.072 120.300 -0.302 0.000 2.040 602 Y HA -0.241 4.314 4.550 0.008 0.000 0.275 602 Y C 2.414 178.247 175.900 -0.112 0.000 1.171 602 Y CA 2.534 60.537 58.100 -0.163 0.000 1.123 602 Y CB -0.967 37.407 38.460 -0.143 0.000 0.963 602 Y HN 0.810 nan 8.280 nan 0.000 0.493 603 C N -0.691 118.543 119.300 -0.109 0.000 2.429 603 C HA -0.214 4.251 4.460 0.009 0.000 0.277 603 C C 3.024 177.896 174.990 -0.198 0.000 1.262 603 C CA 1.103 60.021 59.018 -0.167 0.000 1.733 603 C CB -1.724 26.032 27.740 0.027 0.000 2.010 603 C HN 0.812 nan 8.230 nan 0.000 0.483 604 C N 0.716 119.918 119.300 -0.165 0.000 2.440 604 C HA 0.026 4.491 4.460 0.009 0.000 0.278 604 C C 2.953 177.773 174.990 -0.282 0.000 1.295 604 C CA 1.261 60.170 59.018 -0.183 0.000 1.738 604 C CB -1.821 25.827 27.740 -0.153 0.000 1.987 604 C HN 0.780 nan 8.230 nan 0.000 0.492 605 G N 0.271 108.870 108.800 -0.336 0.000 2.418 605 G HA2 -0.187 3.778 3.960 0.009 0.000 0.217 605 G HA3 -0.187 3.778 3.960 0.009 0.000 0.217 605 G C 1.509 176.320 174.900 -0.148 0.000 1.158 605 G CA 0.717 45.580 45.100 -0.396 0.000 0.771 605 G HN 0.423 nan 8.290 nan 0.000 0.545 606 L N 0.668 121.739 121.223 -0.252 0.000 2.042 606 L HA 0.011 4.356 4.340 0.009 0.000 0.210 606 L C 2.787 179.653 176.870 -0.007 0.000 1.076 606 L CA 2.164 56.904 54.840 -0.167 0.000 0.749 606 L CB -0.553 41.231 42.059 -0.457 0.000 0.893 606 L HN 0.278 nan 8.230 nan 0.000 0.432 607 R N -1.323 119.131 120.500 -0.077 0.000 2.073 607 R HA -0.147 4.198 4.340 0.009 0.000 0.234 607 R C 2.221 178.530 176.300 0.016 0.000 1.134 607 R CA 1.878 57.956 56.100 -0.038 0.000 0.952 607 R CB -0.264 29.997 30.300 -0.065 0.000 0.850 607 R HN 0.375 nan 8.270 nan 0.000 0.433 608 S N 0.192 115.901 115.700 0.015 0.000 2.406 608 S HA -0.102 4.373 4.470 0.009 0.000 0.228 608 S C 1.361 176.170 174.600 0.348 0.000 1.020 608 S CA 0.946 59.224 58.200 0.129 0.000 0.965 608 S CB -0.342 62.869 63.200 0.019 0.000 0.798 608 S HN 0.398 nan 8.310 nan 0.000 0.488 609 F N 2.932 123.056 119.950 0.290 0.000 2.126 609 F HA -0.109 4.423 4.527 0.009 0.000 0.299 609 F C 2.155 178.032 175.800 0.130 0.000 1.096 609 F CA 1.397 59.557 58.000 0.266 0.000 1.255 609 F CB -0.239 38.875 39.000 0.190 0.000 0.997 609 F HN 0.010 nan 8.300 nan 0.000 0.479 610 R N 0.251 120.721 120.500 -0.050 0.000 2.096 610 R HA -0.147 4.198 4.340 0.009 0.000 0.235 610 R C 2.157 178.403 176.300 -0.091 0.000 1.127 610 R CA 1.793 57.800 56.100 -0.155 0.000 0.968 610 R CB -0.499 29.777 30.300 -0.039 0.000 0.861 610 R HN 0.421 nan 8.270 nan 0.000 0.440 611 E N 0.651 120.840 120.200 -0.019 0.000 2.077 611 E HA -0.175 4.181 4.350 0.009 0.000 0.193 611 E C 2.024 178.621 176.600 -0.005 0.000 0.989 611 E CA 1.076 57.474 56.400 -0.003 0.000 0.800 611 E CB -0.073 29.639 29.700 0.021 0.000 0.746 611 E HN 0.273 nan 8.360 nan 0.000 0.452 612 L N 0.461 121.698 121.223 0.024 0.000 2.056 612 L HA -0.156 4.189 4.340 0.009 0.000 0.207 612 L C 2.543 179.396 176.870 -0.029 0.000 1.078 612 L CA 1.156 56.024 54.840 0.048 0.000 0.749 612 L CB -0.542 41.629 42.059 0.187 0.000 0.901 612 L HN 0.144 nan 8.230 nan 0.000 0.433 613 T N -1.290 113.159 114.554 -0.174 0.000 2.833 613 T HA -0.251 4.104 4.350 0.009 0.000 0.269 613 T C 1.669 176.344 174.700 -0.040 0.000 1.054 613 T CA 1.355 63.338 62.100 -0.196 0.000 1.135 613 T CB -0.331 68.228 68.868 -0.515 0.000 0.869 613 T HN 0.321 nan 8.240 nan 0.000 0.466 614 Y N 1.725 121.939 120.300 -0.144 0.000 2.145 614 Y HA -0.176 4.379 4.550 0.008 0.000 0.286 614 Y C 2.590 178.397 175.900 -0.155 0.000 1.145 614 Y CA 1.447 59.478 58.100 -0.114 0.000 1.148 614 Y CB -0.221 38.175 38.460 -0.107 0.000 0.981 614 Y HN 0.208 nan 8.280 nan 0.000 0.507 615 Q N -1.357 118.338 119.800 -0.174 0.000 2.084 615 Q HA -0.252 4.094 4.340 0.009 0.000 0.202 615 Q C 2.010 177.754 176.000 -0.426 0.000 0.978 615 Q CA 1.890 57.367 55.803 -0.544 0.000 0.844 615 Q CB -0.516 27.458 28.738 -1.273 0.000 0.898 615 Q HN 0.666 nan 8.270 nan 0.000 0.426 616 Y N 1.449 121.610 120.300 -0.231 0.000 2.128 616 Y HA -0.345 4.211 4.550 0.009 0.000 0.284 616 Y C 2.514 178.380 175.900 -0.056 0.000 1.154 616 Y CA 2.103 60.272 58.100 0.115 0.000 1.149 616 Y CB -0.029 38.528 38.460 0.161 0.000 0.976 616 Y HN -0.043 nan 8.280 nan 0.000 0.505 617 R N 0.769 121.266 120.500 -0.006 0.000 2.083 617 R HA -0.212 4.134 4.340 0.009 0.000 0.237 617 R C 2.198 178.313 176.300 -0.307 0.000 1.137 617 R CA 2.305 58.299 56.100 -0.177 0.000 0.951 617 R CB -0.863 29.303 30.300 -0.224 0.000 0.851 617 R HN 0.523 nan 8.270 nan 0.000 0.434 618 Q N -0.287 119.290 119.800 -0.371 0.000 2.197 618 Q HA -0.105 4.241 4.340 0.009 0.000 0.207 618 Q C 0.898 176.776 176.000 -0.204 0.000 0.984 618 Q CA 1.553 57.173 55.803 -0.304 0.000 0.869 618 Q CB -0.093 28.480 28.738 -0.276 0.000 0.906 618 Q HN 0.500 nan 8.270 nan 0.000 0.426 619 N N 0.126 118.708 118.700 -0.198 0.000 2.314 619 N HA 0.117 4.862 4.740 0.009 0.000 0.200 619 N C -0.374 174.987 175.510 -0.249 0.000 1.135 619 N CA 0.100 53.056 53.050 -0.157 0.000 0.835 619 N CB 0.509 38.973 38.487 -0.040 0.000 0.989 619 N HN 0.208 nan 8.380 nan 0.000 0.478 620 I N 2.914 123.284 120.570 -0.334 0.000 2.452 620 I HA 0.132 4.307 4.170 0.009 0.000 0.287 620 I C -1.991 173.984 176.117 -0.237 0.000 1.079 620 I CA -1.572 59.493 61.300 -0.390 0.000 1.387 620 I CB 0.499 38.118 38.000 -0.636 0.000 1.404 620 I HN -0.263 nan 8.210 nan 0.000 0.522 621 P HA 0.042 nan 4.420 nan 0.000 0.268 621 P C 0.457 177.707 177.300 -0.082 0.000 1.205 621 P CA -0.148 62.899 63.100 -0.090 0.000 0.771 621 P CB 0.912 32.585 31.700 -0.044 0.000 0.858 622 A N 2.875 125.657 122.820 -0.063 0.000 1.940 622 A HA -0.204 4.121 4.320 0.009 0.000 0.219 622 A C 2.092 179.660 177.584 -0.028 0.000 1.176 622 A CA 2.209 54.217 52.037 -0.050 0.000 0.631 622 A CB -1.657 17.320 19.000 -0.039 0.000 0.814 622 A HN 0.626 nan 8.150 nan 0.000 0.446 623 S N -0.054 115.636 115.700 -0.016 0.000 2.469 623 S HA -0.139 4.336 4.470 0.009 0.000 0.238 623 S C 1.095 175.705 174.600 0.017 0.000 0.998 623 S CA 1.331 59.530 58.200 -0.001 0.000 0.957 623 S CB -0.375 62.826 63.200 0.002 0.000 0.764 623 S HN 0.718 nan 8.310 nan 0.000 0.514 624 E N 0.484 120.699 120.200 0.026 0.000 2.444 624 E HA 0.365 4.720 4.350 0.009 0.000 0.191 624 E C -0.408 176.241 176.600 0.081 0.000 1.041 624 E CA -0.124 56.325 56.400 0.083 0.000 0.883 624 E CB 0.190 29.994 29.700 0.173 0.000 1.024 624 E HN 0.524 nan 8.360 nan 0.000 0.470 625 L N 0.899 122.134 121.223 0.020 0.000 2.354 625 L HA 0.473 4.818 4.340 0.009 0.000 0.264 625 L C -2.384 174.490 176.870 0.007 0.000 1.008 625 L CA -2.758 52.087 54.840 0.009 0.000 0.819 625 L CB 1.302 43.338 42.059 -0.038 0.000 1.339 625 L HN -0.202 nan 8.230 nan 0.000 0.420 626 P HA -0.000 nan 4.420 nan 0.000 0.266 626 P C 0.743 178.043 177.300 -0.000 0.000 1.195 626 P CA -0.259 62.844 63.100 0.005 0.000 0.768 626 P CB 0.687 32.391 31.700 0.006 0.000 0.838 627 V N 2.391 122.304 119.914 -0.002 0.000 2.515 627 V HA -0.236 3.889 4.120 0.009 0.000 0.250 627 V C 2.285 178.374 176.094 -0.009 0.000 1.058 627 V CA 2.408 64.704 62.300 -0.008 0.000 1.064 627 V CB -1.439 30.379 31.823 -0.008 0.000 0.675 627 V HN 0.689 nan 8.190 nan 0.000 0.461 628 A N -0.349 122.470 122.820 -0.003 0.000 2.015 628 A HA -0.105 4.220 4.320 0.009 0.000 0.219 628 A C 2.370 179.959 177.584 0.008 0.000 1.163 628 A CA 1.694 53.729 52.037 -0.003 0.000 0.646 628 A CB -0.433 18.570 19.000 0.006 0.000 0.806 628 A HN 0.341 nan 8.150 nan 0.000 0.448 629 V N 0.389 120.317 119.914 0.023 0.000 2.283 629 V HA -0.193 3.932 4.120 0.009 0.000 0.243 629 V C 2.893 178.992 176.094 0.009 0.000 1.039 629 V CA 2.364 64.690 62.300 0.044 0.000 1.016 629 V CB -1.105 30.737 31.823 0.032 0.000 0.650 629 V HN 0.801 nan 8.190 nan 0.000 0.449 630 T N -3.351 111.197 114.554 -0.010 0.000 3.118 630 T HA -0.040 4.315 4.350 0.009 0.000 0.260 630 T C 1.733 176.414 174.700 -0.030 0.000 1.139 630 T CA 1.221 63.307 62.100 -0.024 0.000 1.085 630 T CB 0.006 68.858 68.868 -0.028 0.000 0.934 630 T HN 0.335 nan 8.240 nan 0.000 0.518 631 S N 0.737 116.417 115.700 -0.033 0.000 2.458 631 S HA 0.210 4.685 4.470 0.009 0.000 0.223 631 S C 0.897 175.456 174.600 -0.067 0.000 1.019 631 S CA -0.306 57.867 58.200 -0.044 0.000 0.937 631 S CB -0.049 63.126 63.200 -0.042 0.000 0.788 631 S HN 0.511 nan 8.310 nan 0.000 0.511 632 R N 2.567 123.016 120.500 -0.084 0.000 2.638 632 R HA 0.077 4.422 4.340 0.009 0.000 0.268 632 R C -2.452 173.778 176.300 -0.116 0.000 1.006 632 R CA -0.635 55.381 56.100 -0.141 0.000 1.088 632 R CB -0.324 29.873 30.300 -0.171 0.000 0.950 632 R HN 0.217 nan 8.270 nan 0.000 0.419 633 P HA -0.007 nan 4.420 nan 0.000 0.271 633 P C -0.872 176.428 177.300 0.002 0.000 1.218 633 P CA -0.110 62.961 63.100 -0.049 0.000 0.780 633 P CB 0.618 32.306 31.700 -0.021 0.000 0.901 634 D N 0.763 121.141 120.400 -0.036 0.000 2.389 634 D HA 0.042 4.687 4.640 0.009 0.000 0.247 634 D C 0.169 176.344 176.300 -0.208 0.000 1.128 634 D CA -0.027 53.915 54.000 -0.097 0.000 0.884 634 D CB 0.353 41.103 40.800 -0.084 0.000 1.194 634 D HN 0.330 nan 8.370 nan 0.000 0.441 635 C N 3.856 122.945 119.300 -0.353 0.000 2.637 635 C HA 0.026 4.492 4.460 0.009 0.000 0.418 635 C C 1.655 176.379 174.990 -0.443 0.000 1.319 635 C CA -0.432 58.234 59.018 -0.587 0.000 1.949 635 C CB -1.024 26.394 27.740 -0.536 0.000 2.639 635 C HN 0.548 nan 8.230 nan 0.000 0.594 636 Y N 2.601 122.553 120.300 -0.579 0.000 2.193 636 Y HA -0.123 4.432 4.550 0.009 0.000 0.285 636 Y C 1.818 177.302 175.900 -0.693 0.000 1.166 636 Y CA 2.161 59.816 58.100 -0.742 0.000 1.181 636 Y CB -0.731 37.015 38.460 -1.190 0.000 0.976 636 Y HN 0.875 nan 8.280 nan 0.000 0.520 637 W N -0.505 120.797 121.300 0.003 0.000 2.770 637 W HA 0.340 5.005 4.660 0.008 0.000 0.256 637 W C 1.824 178.334 176.519 -0.015 0.000 1.291 637 W CA 0.652 57.971 57.345 -0.043 0.000 1.396 637 W CB -0.571 28.887 29.460 -0.004 0.000 1.114 637 W HN 0.225 nan 8.180 nan 0.000 0.637 638 G N 2.271 111.173 108.800 0.170 0.000 2.566 638 G HA2 -0.444 3.521 3.960 0.009 0.000 0.280 638 G HA3 -0.444 3.521 3.960 0.009 0.000 0.280 638 G C 1.104 176.164 174.900 0.267 0.000 1.225 638 G CA 1.159 46.352 45.100 0.155 0.000 0.966 638 G HN 0.390 nan 8.290 nan 0.000 0.560 639 R N 0.618 121.219 120.500 0.169 0.000 2.249 639 R HA -0.041 4.304 4.340 0.009 0.000 0.230 639 R C 1.380 177.708 176.300 0.046 0.000 1.121 639 R CA 1.922 58.081 56.100 0.098 0.000 0.997 639 R CB -0.381 29.854 30.300 -0.108 0.000 0.867 639 R HN 0.434 nan 8.270 nan 0.000 0.465 640 N N 0.590 119.337 118.700 0.078 0.000 2.280 640 N HA 0.004 4.749 4.740 0.009 0.000 0.192 640 N C 0.009 175.557 175.510 0.063 0.000 1.109 640 N CA 0.061 53.139 53.050 0.048 0.000 0.855 640 N CB 0.200 38.716 38.487 0.049 0.000 0.974 640 N HN 0.184 nan 8.380 nan 0.000 0.482 641 C N 1.722 121.114 119.300 0.152 0.000 2.634 641 C HA 0.134 4.599 4.460 0.009 0.000 0.418 641 C C 1.825 176.796 174.990 -0.032 0.000 1.373 641 C CA -0.252 58.849 59.018 0.138 0.000 1.756 641 C CB -0.214 27.753 27.740 0.379 0.000 2.589 641 C HN 0.401 nan 8.230 nan 0.000 0.602 642 R N 2.247 122.668 120.500 -0.132 0.000 2.246 642 R HA 0.007 4.352 4.340 0.009 0.000 0.199 642 R C 1.695 177.921 176.300 -0.123 0.000 0.984 642 R CA 1.235 57.256 56.100 -0.132 0.000 1.015 642 R CB -0.012 30.188 30.300 -0.167 0.000 0.930 642 R HN 0.838 nan 8.270 nan 0.000 0.475 643 T N 1.012 115.478 114.554 -0.147 0.000 3.100 643 T HA -0.065 4.290 4.350 0.009 0.000 0.253 643 T C 1.538 176.239 174.700 0.001 0.000 1.118 643 T CA 0.313 62.319 62.100 -0.156 0.000 1.058 643 T CB 0.179 68.787 68.868 -0.432 0.000 0.953 643 T HN 0.419 nan 8.240 nan 0.000 0.515 644 Q N 1.679 121.462 119.800 -0.028 0.000 2.437 644 Q HA -0.024 4.321 4.340 0.009 0.000 0.210 644 Q C 1.972 177.946 176.000 -0.043 0.000 0.972 644 Q CA 0.945 56.662 55.803 -0.144 0.000 0.903 644 Q CB -0.869 27.454 28.738 -0.693 0.000 0.967 644 Q HN 0.558 nan 8.270 nan 0.000 0.486 645 V N -2.495 117.409 119.914 -0.016 0.000 3.380 645 V HA 0.101 4.226 4.120 0.009 0.000 0.268 645 V C 0.258 176.377 176.094 0.043 0.000 1.168 645 V CA 0.162 62.468 62.300 0.010 0.000 1.156 645 V CB -0.384 31.438 31.823 -0.002 0.000 0.785 645 V HN 0.036 nan 8.190 nan 0.000 0.487 646 K N 1.072 121.513 120.400 0.068 0.000 2.213 646 K HA 0.678 5.003 4.320 0.009 0.000 0.270 646 K C 1.146 177.828 176.600 0.136 0.000 1.002 646 K CA 0.260 56.605 56.287 0.098 0.000 0.868 646 K CB 1.539 34.098 32.500 0.098 0.000 1.093 646 K HN 0.167 nan 8.250 nan 0.000 0.454 647 A N 2.309 125.202 122.820 0.122 0.000 1.873 647 A HA -0.287 4.038 4.320 0.009 0.000 0.218 647 A C 2.045 179.685 177.584 0.094 0.000 1.193 647 A CA 2.328 54.434 52.037 0.116 0.000 0.629 647 A CB -0.856 18.215 19.000 0.119 0.000 0.826 647 A HN 0.913 nan 8.150 nan 0.000 0.447 648 H N -1.591 117.514 119.070 0.058 0.000 2.290 648 H HA -0.240 4.321 4.556 0.009 0.000 0.298 648 H C 2.027 177.385 175.328 0.050 0.000 1.087 648 H CA 2.498 58.568 56.048 0.037 0.000 1.291 648 H CB -0.388 29.408 29.762 0.056 0.000 1.369 648 H HN 0.730 nan 8.280 nan 0.000 0.492 649 H N -0.283 118.846 119.070 0.098 0.000 2.387 649 H HA -0.021 4.540 4.556 0.009 0.000 0.299 649 H C 2.135 177.541 175.328 0.131 0.000 1.090 649 H CA 1.722 57.858 56.048 0.146 0.000 1.332 649 H CB -0.440 29.453 29.762 0.218 0.000 1.386 649 H HN 0.462 nan 8.280 nan 0.000 0.516 650 A N 0.767 123.590 122.820 0.005 0.000 1.930 650 A HA -0.139 4.186 4.320 0.009 0.000 0.217 650 A C 2.534 179.849 177.584 -0.447 0.000 1.175 650 A CA 1.510 53.513 52.037 -0.057 0.000 0.627 650 A CB -0.767 18.256 19.000 0.039 0.000 0.815 650 A HN 0.645 nan 8.150 nan 0.000 0.443 651 M N -0.874 118.332 119.600 -0.656 0.000 2.175 651 M HA -0.101 4.384 4.480 0.009 0.000 0.264 651 M C 2.030 177.870 176.300 -0.767 0.000 1.063 651 M CA 2.168 56.800 55.300 -1.114 0.000 1.119 651 M CB -0.167 32.041 32.600 -0.653 0.000 1.377 651 M HN 0.413 nan 8.290 nan 0.000 0.415 652 K N -0.495 119.524 120.400 -0.634 0.000 2.186 652 K HA 0.045 4.370 4.320 0.009 0.000 0.202 652 K C -0.566 175.495 176.600 -0.898 0.000 1.052 652 K CA 0.422 56.271 56.287 -0.731 0.000 0.965 652 K CB 0.335 32.359 32.500 -0.793 0.000 0.746 652 K HN 0.221 nan 8.250 nan 0.000 0.457 653 F N 1.004 120.682 119.950 -0.454 0.000 2.508 653 F HA 0.241 4.773 4.527 0.009 0.000 0.325 653 F C 0.012 175.538 175.800 -0.457 0.000 1.090 653 F CA -1.432 56.281 58.000 -0.478 0.000 0.945 653 F CB 1.073 39.692 39.000 -0.636 0.000 1.156 653 F HN -0.093 nan 8.300 nan 0.000 0.463 654 N N 1.073 119.669 118.700 -0.175 0.000 2.513 654 N HA 0.071 4.816 4.740 0.009 0.000 0.268 654 N C -0.232 175.117 175.510 -0.268 0.000 1.180 654 N CA 0.315 53.290 53.050 -0.124 0.000 0.948 654 N CB 0.401 38.848 38.487 -0.067 0.000 1.083 654 N HN 0.594 nan 8.380 nan 0.000 0.455 655 H N 2.089 121.203 119.070 0.072 0.000 2.893 655 H HA 0.336 4.897 4.556 0.009 0.000 0.270 655 H C -0.293 175.125 175.328 0.150 0.000 1.095 655 H CA -0.289 55.822 56.048 0.105 0.000 1.186 655 H CB 0.465 30.301 29.762 0.123 0.000 1.562 655 H HN 0.450 nan 8.280 nan 0.000 0.536 656 I N 3.070 123.743 120.570 0.172 0.000 2.213 656 I HA 0.114 4.289 4.170 0.009 0.000 0.295 656 I C 0.279 176.462 176.117 0.110 0.000 1.172 656 I CA -0.148 61.222 61.300 0.117 0.000 1.443 656 I CB -1.764 36.187 38.000 -0.081 0.000 1.491 656 I HN 0.344 nan 8.210 nan 0.000 0.652 657 C N 2.258 121.677 119.300 0.198 0.000 3.275 657 C HA 0.534 4.999 4.460 0.009 0.000 0.340 657 C C -0.233 174.831 174.990 0.123 0.000 1.366 657 C CA -0.971 58.117 59.018 0.117 0.000 1.227 657 C CB 2.044 29.806 27.740 0.036 0.000 1.512 657 C HN 0.485 nan 8.230 nan 0.000 0.461 658 E N 0.628 120.874 120.200 0.077 0.000 2.349 658 E HA 0.243 4.598 4.350 0.009 0.000 0.262 658 E C -0.356 176.255 176.600 0.018 0.000 1.088 658 E CA -0.001 56.434 56.400 0.058 0.000 0.899 658 E CB 0.759 30.494 29.700 0.059 0.000 1.044 658 E HN 0.772 nan 8.360 nan 0.000 0.420 659 Q N 0.622 120.421 119.800 -0.002 0.000 2.286 659 Q HA 0.042 4.387 4.340 0.009 0.000 0.267 659 Q C 0.397 176.294 176.000 -0.172 0.000 1.028 659 Q CA 0.282 56.014 55.803 -0.118 0.000 0.901 659 Q CB 0.381 29.012 28.738 -0.179 0.000 1.183 659 Q HN 0.604 nan 8.270 nan 0.000 0.392 660 T N 1.012 115.432 114.554 -0.223 0.000 3.010 660 T HA 0.344 4.699 4.350 0.009 0.000 0.257 660 T C 0.361 174.938 174.700 -0.204 0.000 1.020 660 T CA -0.349 61.677 62.100 -0.123 0.000 0.938 660 T CB 0.533 69.371 68.868 -0.050 0.000 1.049 660 T HN 0.330 nan 8.240 nan 0.000 0.522 661 R N -0.011 120.183 120.500 -0.509 0.000 2.686 661 R HA 0.557 4.902 4.340 0.009 0.000 0.283 661 R C -1.242 174.673 176.300 -0.641 0.000 0.978 661 R CA -0.688 55.112 56.100 -0.500 0.000 0.897 661 R CB 1.662 31.520 30.300 -0.736 0.000 1.192 661 R HN 0.247 nan 8.270 nan 0.000 0.457 662 F N 0.262 120.221 119.950 0.015 0.000 2.781 662 F HA 0.206 4.738 4.527 0.008 0.000 0.322 662 F C 1.467 177.402 175.800 0.225 0.000 1.108 662 F CA -0.251 57.867 58.000 0.197 0.000 1.179 662 F CB 0.372 39.433 39.000 0.102 0.000 1.072 662 F HN 0.432 nan 8.300 nan 0.000 0.545 663 K N 0.000 120.573 120.400 0.289 0.000 2.780 663 K HA 0.000 4.325 4.320 0.009 0.000 0.191 663 K CA 0.000 56.420 56.287 0.222 0.000 0.838 663 K CB 0.000 32.561 32.500 0.102 0.000 1.064 663 K HN 0.000 nan 8.250 nan 0.000 0.543