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 3cf5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGILGTKIG MTQIWKNDRA IPVTVVLAGP CPIVQRKTAQ TDGYEAVQIG DATA SEQUENCE YAPKAERKVN KPMQGHFAKA GVAPTRILRE FRGFAPDGDS VNVDIFAEGE DATA SEQUENCE KIDATGTSKG KGTQGVMKRW NFAGGPASHG SKKWHRRPGS IGQRKTPGRV DATA SEQUENCE YKGKRMAGHM GMERVTVQNL EVVEIRAGEN LILVKGAIPG ANGGLVVLRS DATA SEQUENCE AAKAS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.468 176.300 0.281 0.000 1.140 1 M CA 0.000 55.459 55.300 0.265 0.000 0.988 1 M CB 0.000 32.746 32.600 0.243 0.000 1.302 2 K N 2.525 123.165 120.400 0.399 0.000 2.604 2 K HA 0.261 4.581 4.320 0.000 0.000 0.278 2 K C -0.006 176.551 176.600 -0.072 0.000 0.975 2 K CA 1.500 58.030 56.287 0.405 0.000 1.066 2 K CB -0.571 32.137 32.500 0.347 0.000 0.840 2 K HN 0.700 nan 8.250 nan 0.000 0.491 3 G N 0.893 109.322 108.800 -0.618 0.000 2.387 3 G HA2 0.552 4.512 3.960 0.000 0.000 0.294 3 G HA3 0.552 4.512 3.960 0.000 0.000 0.294 3 G C -1.554 172.714 174.900 -1.052 0.000 1.509 3 G CA -0.764 43.968 45.100 -0.614 0.000 0.806 3 G HN 0.494 nan 8.290 nan 0.000 0.546 4 I N -1.010 119.261 120.570 -0.497 0.000 3.263 4 I HA 0.597 4.767 4.170 0.000 0.000 0.314 4 I C -1.370 174.768 176.117 0.035 0.000 1.269 4 I CA -1.044 60.041 61.300 -0.357 0.000 0.942 4 I CB 2.254 40.077 38.000 -0.294 0.000 1.305 4 I HN 0.457 nan 8.210 nan 0.000 0.474 5 L N 1.843 123.076 121.223 0.017 0.000 2.322 5 L HA 0.960 5.300 4.340 0.000 0.000 0.269 5 L C 0.130 176.837 176.870 -0.271 0.000 1.012 5 L CA -0.121 54.679 54.840 -0.067 0.000 0.815 5 L CB 1.584 43.613 42.059 -0.050 0.000 1.295 5 L HN 0.729 nan 8.230 nan 0.000 0.438 6 G N -0.406 108.092 108.800 -0.503 0.000 2.495 6 G HA2 0.544 4.504 3.960 0.000 0.000 0.294 6 G HA3 0.544 4.504 3.960 0.000 0.000 0.294 6 G C -1.679 172.975 174.900 -0.410 0.000 1.397 6 G CA -0.477 44.344 45.100 -0.465 0.000 0.790 6 G HN 0.419 nan 8.290 nan 0.000 0.486 7 T N 0.376 114.854 114.554 -0.127 0.000 2.829 7 T HA 0.509 4.859 4.350 0.000 0.000 0.280 7 T C -0.002 174.705 174.700 0.012 0.000 0.999 7 T CA -0.621 61.475 62.100 -0.006 0.000 0.983 7 T CB 1.770 70.725 68.868 0.146 0.000 0.968 7 T HN 0.676 nan 8.240 nan 0.000 0.446 8 K N 3.041 123.444 120.400 0.005 0.000 2.349 8 K HA 0.309 4.629 4.320 0.000 0.000 0.288 8 K C 0.204 176.814 176.600 0.017 0.000 1.058 8 K CA -0.175 56.115 56.287 0.006 0.000 0.953 8 K CB 0.102 32.600 32.500 -0.003 0.000 0.997 8 K HN 0.583 nan 8.250 nan 0.000 0.477 9 I N 2.601 123.182 120.570 0.017 0.000 3.708 9 I HA 0.272 4.442 4.170 0.000 0.000 0.302 9 I C 0.902 177.025 176.117 0.010 0.000 1.255 9 I CA 0.053 61.365 61.300 0.020 0.000 1.362 9 I CB 0.650 38.665 38.000 0.026 0.000 1.100 9 I HN 0.900 nan 8.210 nan 0.000 0.434 10 G N 0.854 109.655 108.800 0.002 0.000 2.352 10 G HA2 0.292 4.252 3.960 0.000 0.000 0.302 10 G HA3 0.292 4.252 3.960 0.000 0.000 0.302 10 G C -1.344 173.548 174.900 -0.013 0.000 1.370 10 G CA -0.833 44.264 45.100 -0.005 0.000 0.918 10 G HN -0.141 nan 8.290 nan 0.000 0.610 11 M N -0.073 119.515 119.600 -0.020 0.000 2.724 11 M HA 0.822 5.302 4.480 0.000 0.000 0.310 11 M C 0.262 176.539 176.300 -0.038 0.000 1.217 11 M CA -0.680 54.601 55.300 -0.032 0.000 0.894 11 M CB 2.507 35.084 32.600 -0.038 0.000 1.719 11 M HN 0.813 nan 8.290 nan 0.000 0.479 12 T N -0.677 113.844 114.554 -0.055 0.000 2.649 12 T HA 0.297 4.647 4.350 0.000 0.000 0.305 12 T C -1.947 172.684 174.700 -0.116 0.000 1.409 12 T CA -0.625 61.436 62.100 -0.066 0.000 1.021 12 T CB 1.762 70.606 68.868 -0.041 0.000 1.726 12 T HN 0.693 nan 8.240 nan 0.000 0.475 13 Q N 0.507 120.217 119.800 -0.150 0.000 2.301 13 Q HA 0.804 5.144 4.340 0.000 0.000 0.267 13 Q C -1.135 174.691 176.000 -0.289 0.000 1.035 13 Q CA -0.752 54.873 55.803 -0.297 0.000 0.856 13 Q CB 1.963 30.459 28.738 -0.404 0.000 1.337 13 Q HN 0.508 nan 8.270 nan 0.000 0.450 14 I N 0.774 121.086 120.570 -0.429 0.000 2.743 14 I HA 0.289 4.459 4.170 0.000 0.000 0.292 14 I C -1.303 174.617 176.117 -0.329 0.000 1.343 14 I CA -0.709 60.454 61.300 -0.228 0.000 1.038 14 I CB 1.925 39.864 38.000 -0.101 0.000 1.311 14 I HN 0.483 nan 8.210 nan 0.000 0.426 15 W N 4.320 125.621 121.300 0.002 0.000 2.516 15 W HA 0.522 5.182 4.660 0.000 0.000 0.343 15 W C -0.253 176.267 176.519 0.002 0.000 1.094 15 W CA -0.733 56.614 57.345 0.002 0.000 1.250 15 W CB 2.092 31.553 29.460 0.002 0.000 1.308 15 W HN 0.209 nan 8.180 nan 0.000 0.588 16 K N 2.771 123.308 120.400 0.228 0.000 2.613 16 K HA 0.178 4.498 4.320 0.000 0.000 0.248 16 K C -0.073 176.612 176.600 0.142 0.000 0.959 16 K CA -0.201 56.168 56.287 0.137 0.000 0.855 16 K CB 0.881 33.423 32.500 0.070 0.000 1.143 16 K HN 0.601 nan 8.250 nan 0.000 0.437 17 N N 1.735 120.506 118.700 0.118 0.000 2.213 17 N HA -0.260 4.480 4.740 0.000 0.000 0.179 17 N C -0.449 175.126 175.510 0.108 0.000 0.626 17 N CA 2.074 55.175 53.050 0.085 0.000 1.436 17 N CB -0.787 37.740 38.487 0.066 0.000 1.439 17 N HN 0.682 nan 8.380 nan 0.000 0.407 18 D N 0.250 120.724 120.400 0.124 0.000 2.582 18 D HA 0.181 4.821 4.640 0.000 0.000 0.246 18 D C -0.642 175.811 176.300 0.255 0.000 1.334 18 D CA -0.090 53.996 54.000 0.144 0.000 0.805 18 D CB 0.278 41.114 40.800 0.059 0.000 1.087 18 D HN 0.487 nan 8.370 nan 0.000 0.499 19 R N 0.313 120.961 120.500 0.246 0.000 2.215 19 R HA 0.771 5.111 4.340 0.000 0.000 0.336 19 R C 0.014 176.395 176.300 0.135 0.000 0.996 19 R CA -0.716 55.489 56.100 0.175 0.000 0.847 19 R CB 1.190 31.538 30.300 0.080 0.000 1.127 19 R HN -0.170 nan 8.270 nan 0.000 0.465 20 A N 4.603 127.451 122.820 0.047 0.000 2.483 20 A HA 0.366 4.686 4.320 0.000 0.000 0.238 20 A C -0.124 177.269 177.584 -0.318 0.000 1.070 20 A CA -0.191 51.540 52.037 -0.510 0.000 0.770 20 A CB 0.047 18.828 19.000 -0.365 0.000 1.008 20 A HN 0.827 nan 8.150 nan 0.000 0.497 21 I N 3.293 123.623 120.570 -0.400 0.000 2.571 21 I HA 0.299 4.469 4.170 0.000 0.000 0.286 21 I C -2.459 173.533 176.117 -0.208 0.000 1.134 21 I CA -1.706 59.461 61.300 -0.221 0.000 1.052 21 I CB 2.623 40.536 38.000 -0.145 0.000 1.237 21 I HN 0.457 nan 8.210 nan 0.000 0.435 22 P HA 0.236 nan 4.420 nan 0.000 0.276 22 P C -0.817 176.425 177.300 -0.098 0.000 1.230 22 P CA -0.158 62.865 63.100 -0.129 0.000 0.776 22 P CB 1.501 33.142 31.700 -0.098 0.000 0.888 23 V N -0.035 119.826 119.914 -0.089 0.000 2.962 23 V HA 0.706 4.826 4.120 0.000 0.000 0.313 23 V C -0.563 175.502 176.094 -0.049 0.000 1.099 23 V CA -0.607 61.655 62.300 -0.064 0.000 0.971 23 V CB 2.048 33.836 31.823 -0.059 0.000 1.028 23 V HN 0.412 nan 8.190 nan 0.000 0.430 24 T N 2.947 117.478 114.554 -0.038 0.000 2.779 24 T HA 0.586 4.936 4.350 0.000 0.000 0.280 24 T C -0.370 174.320 174.700 -0.016 0.000 0.987 24 T CA -0.315 61.768 62.100 -0.028 0.000 0.966 24 T CB 1.354 70.205 68.868 -0.028 0.000 0.933 24 T HN 0.826 nan 8.240 nan 0.000 0.442 25 V N 4.667 124.576 119.914 -0.008 0.000 2.389 25 V HA 0.354 4.474 4.120 0.000 0.000 0.264 25 V C 0.260 176.362 176.094 0.014 0.000 1.049 25 V CA -0.681 61.621 62.300 0.005 0.000 0.932 25 V CB 0.553 32.382 31.823 0.008 0.000 1.011 25 V HN 0.636 nan 8.190 nan 0.000 0.475 26 V N 5.978 125.905 119.914 0.022 0.000 2.547 26 V HA 0.434 4.554 4.120 0.000 0.000 0.299 26 V C -0.047 176.075 176.094 0.048 0.000 1.040 26 V CA -0.638 61.680 62.300 0.029 0.000 0.913 26 V CB 2.004 33.846 31.823 0.031 0.000 0.992 26 V HN 0.790 nan 8.190 nan 0.000 0.449 27 L N 4.157 125.415 121.223 0.059 0.000 2.417 27 L HA 0.651 4.991 4.340 0.000 0.000 0.258 27 L C 0.753 177.687 176.870 0.106 0.000 1.088 27 L CA -0.369 54.525 54.840 0.091 0.000 0.975 27 L CB 0.405 42.537 42.059 0.121 0.000 1.341 27 L HN 0.775 nan 8.230 nan 0.000 0.431 28 A N 3.971 126.842 122.820 0.086 0.000 2.797 28 A HA 0.479 4.799 4.320 0.000 0.000 0.296 28 A C 0.962 178.625 177.584 0.132 0.000 1.580 28 A CA 0.168 52.250 52.037 0.075 0.000 1.277 28 A CB -0.764 18.276 19.000 0.067 0.000 1.101 28 A HN 0.740 nan 8.150 nan 0.000 0.562 29 G N 3.040 112.014 108.800 0.291 0.000 2.664 29 G HA2 0.396 4.356 3.960 0.000 0.000 0.242 29 G HA3 0.396 4.356 3.960 0.000 0.000 0.242 29 G C -2.000 173.023 174.900 0.205 0.000 1.225 29 G CA -0.877 44.399 45.100 0.293 0.000 0.849 29 G HN 0.555 nan 8.290 nan 0.000 0.581 30 P HA 0.161 nan 4.420 nan 0.000 0.270 30 P C -0.646 176.711 177.300 0.095 0.000 1.223 30 P CA -0.166 62.971 63.100 0.061 0.000 0.785 30 P CB 0.889 32.601 31.700 0.020 0.000 0.923 31 C N 2.640 121.983 119.300 0.071 0.000 2.432 31 C HA 0.415 4.875 4.460 0.000 0.000 0.334 31 C C -2.409 172.625 174.990 0.073 0.000 1.155 31 C CA -1.444 57.633 59.018 0.098 0.000 1.335 31 C CB 1.398 29.202 27.740 0.108 0.000 1.964 31 C HN 0.487 nan 8.230 nan 0.000 0.444 32 P HA 0.299 nan 4.420 nan 0.000 0.272 32 P C -0.679 176.679 177.300 0.096 0.000 1.223 32 P CA 0.025 63.163 63.100 0.063 0.000 0.784 32 P CB 0.501 32.229 31.700 0.046 0.000 0.923 33 I N 2.715 123.334 120.570 0.081 0.000 2.337 33 I HA 0.060 4.231 4.170 0.000 0.000 0.285 33 I C 1.298 177.465 176.117 0.085 0.000 1.041 33 I CA -0.401 60.958 61.300 0.097 0.000 1.199 33 I CB 1.092 39.139 38.000 0.079 0.000 1.370 33 I HN 0.195 nan 8.210 nan 0.000 0.470 34 V N 2.512 122.489 119.914 0.105 0.000 3.608 34 V HA 0.213 4.333 4.120 0.000 0.000 0.269 34 V C 0.364 176.455 176.094 -0.006 0.000 1.245 34 V CA 0.483 62.813 62.300 0.050 0.000 1.138 34 V CB -0.196 31.671 31.823 0.073 0.000 0.841 34 V HN 0.874 nan 8.190 nan 0.000 0.451 35 Q N 0.671 120.508 119.800 0.061 0.000 2.520 35 Q HA 0.382 4.722 4.340 0.000 0.000 0.237 35 Q C -1.315 174.724 176.000 0.065 0.000 0.875 35 Q CA -0.454 55.392 55.803 0.072 0.000 1.028 35 Q CB 1.464 30.294 28.738 0.153 0.000 1.534 35 Q HN 0.577 nan 8.270 nan 0.000 0.471 36 R N 2.956 123.478 120.500 0.037 0.000 2.368 36 R HA 0.535 4.875 4.340 0.000 0.000 0.302 36 R C -0.756 175.528 176.300 -0.027 0.000 1.002 36 R CA -0.587 55.523 56.100 0.017 0.000 0.929 36 R CB 1.442 31.749 30.300 0.012 0.000 1.073 36 R HN 0.393 nan 8.270 nan 0.000 0.464 37 K N 1.974 122.326 120.400 -0.081 0.000 2.376 37 K HA 0.341 4.661 4.320 0.000 0.000 0.257 37 K C -0.750 175.725 176.600 -0.209 0.000 0.939 37 K CA -0.590 55.587 56.287 -0.183 0.000 0.809 37 K CB 2.560 34.854 32.500 -0.343 0.000 1.121 37 K HN 0.419 nan 8.250 nan 0.000 0.425 38 T N 0.895 115.357 114.554 -0.154 0.000 2.912 38 T HA 0.262 4.612 4.350 0.000 0.000 0.288 38 T C 1.282 175.927 174.700 -0.093 0.000 1.030 38 T CA -0.457 61.582 62.100 -0.102 0.000 1.020 38 T CB 1.776 70.616 68.868 -0.048 0.000 1.056 38 T HN 0.655 nan 8.240 nan 0.000 0.480 39 A N 1.326 124.124 122.820 -0.037 0.000 2.032 39 A HA -0.146 4.174 4.320 0.000 0.000 0.221 39 A C 1.968 179.560 177.584 0.012 0.000 1.165 39 A CA 1.520 53.570 52.037 0.020 0.000 0.645 39 A CB -0.552 18.477 19.000 0.050 0.000 0.807 39 A HN 0.818 nan 8.150 nan 0.000 0.453 40 Q N -0.362 119.436 119.800 -0.003 0.000 2.482 40 Q HA -0.085 4.255 4.340 0.000 0.000 0.209 40 Q C 1.505 177.501 176.000 -0.006 0.000 0.961 40 Q CA 1.658 57.461 55.803 -0.000 0.000 0.945 40 Q CB -0.001 28.736 28.738 -0.002 0.000 1.012 40 Q HN 0.819 nan 8.270 nan 0.000 0.515 41 T N -4.651 109.890 114.554 -0.021 0.000 3.115 41 T HA 0.115 4.465 4.350 0.000 0.000 0.256 41 T C 0.887 175.574 174.700 -0.022 0.000 0.970 41 T CA 0.047 62.134 62.100 -0.022 0.000 1.010 41 T CB 0.151 68.998 68.868 -0.034 0.000 1.151 41 T HN 0.011 nan 8.240 nan 0.000 0.479 42 D N 0.734 121.102 120.400 -0.052 0.000 2.501 42 D HA 0.367 5.007 4.640 0.000 0.000 0.224 42 D C 1.515 177.877 176.300 0.102 0.000 1.202 42 D CA 0.687 54.670 54.000 -0.029 0.000 0.829 42 D CB 0.804 41.495 40.800 -0.181 0.000 1.023 42 D HN 0.655 nan 8.370 nan 0.000 0.499 43 G N 1.108 109.964 108.800 0.094 0.000 2.347 43 G HA2 -0.327 3.633 3.960 0.000 0.000 0.247 43 G HA3 -0.327 3.633 3.960 0.000 0.000 0.247 43 G C 0.322 175.378 174.900 0.261 0.000 1.037 43 G CA 1.090 46.294 45.100 0.174 0.000 0.622 43 G HN 0.500 nan 8.290 nan 0.000 0.521 44 Y N -1.729 118.582 120.300 0.019 0.000 2.889 44 Y HA 0.848 5.398 4.550 0.000 0.000 0.317 44 Y C -0.678 175.242 175.900 0.034 0.000 1.414 44 Y CA -1.416 56.699 58.100 0.024 0.000 1.091 44 Y CB 0.676 39.150 38.460 0.023 0.000 1.358 44 Y HN -0.009 nan 8.280 nan 0.000 0.487 45 E N 1.176 121.427 120.200 0.085 0.000 2.151 45 E HA 0.717 5.067 4.350 0.000 0.000 0.275 45 E C -0.824 175.802 176.600 0.044 0.000 0.936 45 E CA -0.491 55.904 56.400 -0.008 0.000 0.777 45 E CB 1.639 31.383 29.700 0.073 0.000 1.108 45 E HN 0.921 nan 8.360 nan 0.000 0.401 46 A N 1.767 124.552 122.820 -0.059 0.000 2.467 46 A HA 0.717 5.037 4.320 0.000 0.000 0.301 46 A C -1.469 176.171 177.584 0.092 0.000 1.126 46 A CA -0.575 51.510 52.037 0.080 0.000 0.632 46 A CB 1.262 20.338 19.000 0.126 0.000 1.331 46 A HN 0.235 nan 8.150 nan 0.000 0.482 47 V N 0.238 120.262 119.914 0.184 0.000 2.932 47 V HA 0.554 4.674 4.120 0.000 0.000 0.307 47 V C -0.672 175.553 176.094 0.218 0.000 1.147 47 V CA -0.402 62.026 62.300 0.212 0.000 0.951 47 V CB 1.836 33.869 31.823 0.350 0.000 1.031 47 V HN 0.915 nan 8.190 nan 0.000 0.426 48 Q N 3.236 123.141 119.800 0.176 0.000 2.347 48 Q HA 0.684 5.024 4.340 0.000 0.000 0.262 48 Q C -1.225 174.897 176.000 0.202 0.000 0.980 48 Q CA -0.239 55.669 55.803 0.176 0.000 0.867 48 Q CB 1.742 30.569 28.738 0.149 0.000 1.242 48 Q HN 0.785 nan 8.270 nan 0.000 0.453 49 I N 2.008 122.726 120.570 0.247 0.000 2.982 49 I HA 0.782 4.952 4.170 0.000 0.000 0.312 49 I C -0.098 176.163 176.117 0.240 0.000 1.041 49 I CA -0.662 60.783 61.300 0.241 0.000 1.053 49 I CB 1.979 40.153 38.000 0.290 0.000 1.248 49 I HN 0.726 nan 8.210 nan 0.000 0.471 50 G N 1.516 110.454 108.800 0.229 0.000 2.730 50 G HA2 0.442 4.402 3.960 0.000 0.000 0.289 50 G HA3 0.442 4.402 3.960 0.000 0.000 0.289 50 G C -1.607 173.466 174.900 0.288 0.000 1.341 50 G CA -0.098 45.153 45.100 0.252 0.000 0.932 50 G HN 0.590 nan 8.290 nan 0.000 0.481 51 Y N -0.150 120.205 120.300 0.092 0.000 2.627 51 Y HA 0.639 5.189 4.550 0.000 0.000 0.103 51 Y C 1.269 177.187 175.900 0.031 0.000 0.930 51 Y CA 0.681 58.816 58.100 0.059 0.000 1.840 51 Y CB 0.085 38.587 38.460 0.068 0.000 1.162 51 Y HN 0.807 nan 8.280 nan 0.000 0.218 52 A N 4.516 127.099 122.820 -0.395 0.000 2.540 52 A HA 0.329 4.649 4.320 0.000 0.000 0.239 52 A C -2.467 174.980 177.584 -0.228 0.000 1.061 52 A CA -0.583 51.199 52.037 -0.426 0.000 0.758 52 A CB -1.116 17.828 19.000 -0.093 0.000 0.991 52 A HN 0.279 nan 8.150 nan 0.000 0.502 53 P HA 0.305 nan 4.420 nan 0.000 0.276 53 P C -0.872 176.361 177.300 -0.111 0.000 1.252 53 P CA -0.342 62.659 63.100 -0.165 0.000 0.802 53 P CB 0.966 32.572 31.700 -0.156 0.000 1.035 54 K N 0.626 120.961 120.400 -0.107 0.000 2.468 54 K HA 0.584 4.904 4.320 0.000 0.000 0.252 54 K C -0.898 175.662 176.600 -0.066 0.000 0.932 54 K CA -0.902 55.346 56.287 -0.064 0.000 0.794 54 K CB 1.966 34.448 32.500 -0.030 0.000 1.241 54 K HN 0.499 nan 8.250 nan 0.000 0.428 55 A N 3.178 125.974 122.820 -0.040 0.000 2.524 55 A HA 0.079 4.399 4.320 0.000 0.000 0.250 55 A C 0.602 178.171 177.584 -0.025 0.000 1.078 55 A CA 0.155 52.172 52.037 -0.034 0.000 0.761 55 A CB 0.041 19.028 19.000 -0.021 0.000 1.012 55 A HN 0.972 nan 8.150 nan 0.000 0.500 56 E N 1.507 121.689 120.200 -0.030 0.000 2.209 56 E HA -0.245 4.105 4.350 0.000 0.000 0.196 56 E C 1.730 178.331 176.600 0.002 0.000 0.993 56 E CA 1.527 57.918 56.400 -0.016 0.000 0.819 56 E CB -0.135 29.554 29.700 -0.019 0.000 0.745 56 E HN 0.854 nan 8.360 nan 0.000 0.477 57 R N 1.095 121.595 120.500 -0.001 0.000 2.346 57 R HA -0.009 4.331 4.340 0.000 0.000 0.199 57 R C 0.836 177.142 176.300 0.010 0.000 1.015 57 R CA 0.796 56.898 56.100 0.004 0.000 1.058 57 R CB 0.021 30.322 30.300 0.000 0.000 0.921 57 R HN -0.005 nan 8.270 nan 0.000 0.475 58 K N 0.417 120.825 120.400 0.014 0.000 2.501 58 K HA 0.216 4.536 4.320 0.000 0.000 0.204 58 K C -0.929 175.694 176.600 0.038 0.000 1.067 58 K CA -0.241 56.059 56.287 0.022 0.000 1.060 58 K CB 1.992 34.503 32.500 0.017 0.000 0.873 58 K HN -0.083 nan 8.250 nan 0.000 0.540 59 V N 2.973 122.914 119.914 0.045 0.000 2.328 59 V HA 0.134 4.254 4.120 0.000 0.000 0.278 59 V C -0.414 175.726 176.094 0.076 0.000 1.021 59 V CA -1.241 61.105 62.300 0.077 0.000 0.838 59 V CB 0.680 32.560 31.823 0.094 0.000 0.999 59 V HN 0.323 nan 8.190 nan 0.000 0.447 60 N N 3.500 122.245 118.700 0.075 0.000 2.151 60 N HA -0.117 4.623 4.740 0.000 0.000 0.265 60 N C 1.112 176.660 175.510 0.063 0.000 1.254 60 N CA 0.255 53.340 53.050 0.058 0.000 0.823 60 N CB 0.362 38.879 38.487 0.050 0.000 1.061 60 N HN 0.706 nan 8.380 nan 0.000 0.472 61 K N 3.036 123.463 120.400 0.046 0.000 2.113 61 K HA -0.131 4.189 4.320 0.000 0.000 0.208 61 K C -0.982 175.648 176.600 0.051 0.000 1.047 61 K CA 1.366 57.680 56.287 0.045 0.000 0.928 61 K CB -0.487 32.031 32.500 0.031 0.000 0.716 61 K HN 0.450 nan 8.250 nan 0.000 0.446 62 P HA -0.123 nan 4.420 nan 0.000 0.215 62 P C 1.251 178.580 177.300 0.048 0.000 1.157 62 P CA 1.127 64.245 63.100 0.031 0.000 0.859 62 P CB 0.074 31.779 31.700 0.009 0.000 0.786 63 M N -0.741 118.895 119.600 0.061 0.000 2.117 63 M HA -0.161 4.319 4.480 0.000 0.000 0.262 63 M C 2.091 178.499 176.300 0.180 0.000 1.065 63 M CA 1.773 57.120 55.300 0.079 0.000 1.114 63 M CB -1.668 31.006 32.600 0.124 0.000 1.361 63 M HN 0.062 nan 8.290 nan 0.000 0.408 64 Q N -0.490 119.422 119.800 0.186 0.000 2.062 64 Q HA -0.182 4.158 4.340 0.000 0.000 0.209 64 Q C 2.121 178.225 176.000 0.174 0.000 0.996 64 Q CA 1.831 57.755 55.803 0.200 0.000 0.859 64 Q CB -0.703 28.105 28.738 0.116 0.000 0.920 64 Q HN 0.670 nan 8.270 nan 0.000 0.415 65 G N 0.211 109.079 108.800 0.115 0.000 2.491 65 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 65 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 65 G C 1.094 176.058 174.900 0.106 0.000 1.180 65 G CA 1.520 46.676 45.100 0.092 0.000 0.774 65 G HN 0.417 nan 8.290 nan 0.000 0.562 66 H N 0.403 119.457 119.070 -0.027 0.000 2.265 66 H HA -0.104 4.452 4.556 0.000 0.000 0.295 66 H C 2.242 177.545 175.328 -0.040 0.000 1.084 66 H CA 1.794 57.784 56.048 -0.098 0.000 1.261 66 H CB -0.673 28.940 29.762 -0.249 0.000 1.360 66 H HN 0.271 nan 8.280 nan 0.000 0.487 67 F N 0.449 120.337 119.950 -0.102 0.000 2.161 67 F HA -0.131 4.396 4.527 0.000 0.000 0.300 67 F C 2.818 178.552 175.800 -0.110 0.000 1.089 67 F CA 1.235 59.135 58.000 -0.167 0.000 1.282 67 F CB -1.136 37.828 39.000 -0.059 0.000 1.010 67 F HN 0.384 nan 8.300 nan 0.000 0.485 68 A N -0.456 122.443 122.820 0.132 0.000 1.902 68 A HA -0.174 4.146 4.320 0.000 0.000 0.217 68 A C 2.218 179.821 177.584 0.033 0.000 1.181 68 A CA 1.169 53.248 52.037 0.070 0.000 0.623 68 A CB -0.547 18.490 19.000 0.061 0.000 0.818 68 A HN 0.073 nan 8.150 nan 0.000 0.443 69 K N -0.285 120.125 120.400 0.017 0.000 2.588 69 K HA -0.085 4.235 4.320 0.000 0.000 0.196 69 K C 0.247 176.843 176.600 -0.005 0.000 1.044 69 K CA 0.979 57.270 56.287 0.007 0.000 0.934 69 K CB -0.501 32.008 32.500 0.016 0.000 0.773 69 K HN 0.508 nan 8.250 nan 0.000 0.489 70 A N -0.248 122.568 122.820 -0.007 0.000 3.399 70 A HA 0.344 4.664 4.320 0.000 0.000 0.262 70 A C 0.247 177.840 177.584 0.016 0.000 1.145 70 A CA -0.153 51.883 52.037 -0.000 0.000 0.916 70 A CB 0.198 19.190 19.000 -0.012 0.000 1.360 70 A HN 0.085 nan 8.150 nan 0.000 0.628 71 G N 0.461 109.269 108.800 0.013 0.000 2.859 71 G HA2 0.121 4.081 3.960 0.000 0.000 0.327 71 G HA3 0.121 4.081 3.960 0.000 0.000 0.327 71 G C 0.577 175.476 174.900 -0.002 0.000 0.283 71 G CA 1.043 46.148 45.100 0.008 0.000 1.236 71 G HN 0.825 nan 8.290 nan 0.000 0.291 72 V N 2.275 122.188 119.914 -0.003 0.000 2.939 72 V HA 0.752 4.872 4.120 0.000 0.000 0.228 72 V C 1.185 177.202 176.094 -0.129 0.000 1.162 72 V CA 1.546 63.822 62.300 -0.040 0.000 1.222 72 V CB 0.001 31.831 31.823 0.011 0.000 1.053 72 V HN 1.883 nan 8.190 nan 0.000 0.504 73 A N 0.172 122.835 122.820 -0.263 0.000 1.069 73 A HA 0.241 4.561 4.320 0.000 0.000 0.317 73 A C -2.780 174.412 177.584 -0.653 0.000 0.199 73 A CA -1.000 50.836 52.037 -0.334 0.000 0.456 73 A CB -1.810 17.064 19.000 -0.211 0.000 1.635 73 A HN 0.326 nan 8.150 nan 0.000 0.393 74 P HA -0.100 nan 4.420 nan 0.000 0.259 74 P C 1.124 177.983 177.300 -0.735 0.000 1.120 74 P CA 1.719 64.094 63.100 -1.209 0.000 0.759 74 P CB 0.617 32.099 31.700 -0.364 0.000 0.704 75 T N 2.949 117.115 114.554 -0.645 0.000 2.990 75 T HA 0.063 4.413 4.350 0.000 0.000 0.237 75 T C 1.299 176.011 174.700 0.020 0.000 1.009 75 T CA 1.170 63.176 62.100 -0.157 0.000 1.195 75 T CB -0.023 68.858 68.868 0.021 0.000 0.885 75 T HN 0.621 nan 8.240 nan 0.000 0.424 76 R N -0.904 119.716 120.500 0.199 0.000 1.824 76 R HA -0.025 4.315 4.340 0.000 0.000 0.369 76 R C -1.258 175.149 176.300 0.178 0.000 0.207 76 R CA 0.368 56.569 56.100 0.168 0.000 1.427 76 R CB -1.356 28.996 30.300 0.086 0.000 1.829 76 R HN 0.478 nan 8.270 nan 0.000 0.191 77 I N 2.585 123.281 120.570 0.211 0.000 2.534 77 I HA 0.488 4.658 4.170 0.000 0.000 0.288 77 I C -0.555 175.693 176.117 0.219 0.000 1.077 77 I CA -0.939 60.479 61.300 0.197 0.000 1.051 77 I CB 2.030 40.167 38.000 0.228 0.000 1.234 77 I HN 0.020 nan 8.210 nan 0.000 0.425 78 L N 5.966 127.286 121.223 0.161 0.000 2.350 78 L HA 0.760 5.100 4.340 0.000 0.000 0.260 78 L C -0.676 176.244 176.870 0.083 0.000 1.015 78 L CA -0.968 53.964 54.840 0.153 0.000 0.821 78 L CB 2.212 44.352 42.059 0.136 0.000 1.370 78 L HN 0.461 nan 8.230 nan 0.000 0.416 79 R N 0.897 121.436 120.500 0.065 0.000 2.664 79 R HA 0.367 4.707 4.340 0.000 0.000 0.260 79 R C -1.522 174.732 176.300 -0.077 0.000 1.062 79 R CA -0.801 55.264 56.100 -0.059 0.000 0.902 79 R CB 2.107 32.316 30.300 -0.151 0.000 1.258 79 R HN 0.638 nan 8.270 nan 0.000 0.465 80 E N 1.413 121.517 120.200 -0.161 0.000 2.232 80 E HA 0.592 4.942 4.350 0.000 0.000 0.265 80 E C -0.690 175.704 176.600 -0.343 0.000 1.001 80 E CA -0.520 55.837 56.400 -0.071 0.000 0.870 80 E CB 1.387 31.113 29.700 0.043 0.000 1.175 80 E HN 0.200 nan 8.360 nan 0.000 0.407 81 F N 0.323 120.284 119.950 0.019 0.000 2.569 81 F HA 0.380 4.907 4.527 0.000 0.000 0.312 81 F C 0.499 176.345 175.800 0.077 0.000 1.109 81 F CA -0.951 57.028 58.000 -0.034 0.000 0.919 81 F CB 1.560 40.403 39.000 -0.261 0.000 1.211 81 F HN 0.081 nan 8.300 nan 0.000 0.446 82 R N 0.416 121.066 120.500 0.250 0.000 2.546 82 R HA 0.406 4.746 4.340 0.000 0.000 0.266 82 R C 0.750 177.214 176.300 0.273 0.000 1.086 82 R CA 0.071 56.319 56.100 0.246 0.000 1.160 82 R CB 0.692 31.103 30.300 0.184 0.000 1.138 82 R HN 0.916 nan 8.270 nan 0.000 0.567 83 G N 1.364 110.299 108.800 0.226 0.000 2.473 83 G HA2 -0.294 3.666 3.960 0.000 0.000 0.307 83 G HA3 -0.294 3.666 3.960 0.000 0.000 0.307 83 G C -0.286 174.765 174.900 0.252 0.000 0.937 83 G CA 0.792 46.007 45.100 0.192 0.000 0.947 83 G HN 0.414 nan 8.290 nan 0.000 0.513 84 F N -0.507 119.493 119.950 0.084 0.000 2.541 84 F HA 0.792 5.319 4.527 0.000 0.000 0.331 84 F C 0.545 176.361 175.800 0.026 0.000 1.057 84 F CA -0.118 57.913 58.000 0.053 0.000 0.975 84 F CB 1.910 40.954 39.000 0.073 0.000 1.246 84 F HN 0.208 nan 8.300 nan 0.000 0.484 85 A N 1.420 123.865 122.820 -0.626 0.000 2.043 85 A HA 0.739 5.059 4.320 0.000 0.000 0.183 85 A C -2.466 174.877 177.584 -0.400 0.000 1.568 85 A CA -0.511 51.311 52.037 -0.358 0.000 1.796 85 A CB -0.786 18.067 19.000 -0.245 0.000 1.908 85 A HN 0.570 nan 8.150 nan 0.000 0.851 86 P HA -0.095 nan 4.420 nan 0.000 0.297 86 P C -1.625 175.601 177.300 -0.123 0.000 1.948 86 P CA 1.171 64.119 63.100 -0.253 0.000 1.731 86 P CB -0.129 31.369 31.700 -0.337 0.000 0.269 87 D N -0.499 119.850 120.400 -0.085 0.000 2.340 87 D HA 0.625 5.265 4.640 0.000 0.000 0.243 87 D C 1.198 177.479 176.300 -0.031 0.000 0.988 87 D CA 0.681 54.653 54.000 -0.047 0.000 0.959 87 D CB 0.966 41.740 40.800 -0.043 0.000 1.226 87 D HN 0.688 nan 8.370 nan 0.000 0.509 88 G N 0.723 109.514 108.800 -0.016 0.000 2.950 88 G HA2 -0.208 3.752 3.960 0.000 0.000 0.299 88 G HA3 -0.208 3.752 3.960 0.000 0.000 0.299 88 G C -0.659 174.243 174.900 0.003 0.000 1.310 88 G CA 0.405 45.500 45.100 -0.009 0.000 0.994 88 G HN 0.605 nan 8.290 nan 0.000 0.575 89 D N -0.508 119.893 120.400 0.003 0.000 2.602 89 D HA 0.565 5.205 4.640 0.000 0.000 0.236 89 D C -0.834 175.475 176.300 0.016 0.000 1.209 89 D CA 0.290 54.301 54.000 0.018 0.000 0.831 89 D CB 1.599 42.406 40.800 0.012 0.000 1.478 89 D HN 0.515 nan 8.370 nan 0.000 0.438 90 S N 0.675 116.395 115.700 0.032 0.000 2.430 90 S HA 0.578 5.048 4.470 0.000 0.000 0.289 90 S C -0.510 174.074 174.600 -0.027 0.000 1.143 90 S CA -0.390 57.820 58.200 0.016 0.000 1.067 90 S CB -0.072 63.147 63.200 0.032 0.000 0.964 90 S HN 0.247 nan 8.310 nan 0.000 0.485 91 V N 5.490 125.373 119.914 -0.052 0.000 3.040 91 V HA 0.453 4.573 4.120 0.000 0.000 0.312 91 V C 1.232 177.250 176.094 -0.125 0.000 1.115 91 V CA -1.105 61.158 62.300 -0.063 0.000 0.998 91 V CB 2.014 33.816 31.823 -0.034 0.000 1.042 91 V HN 0.884 nan 8.190 nan 0.000 0.433 92 N N 0.755 119.373 118.700 -0.137 0.000 2.381 92 N HA -0.099 4.641 4.740 0.000 0.000 0.182 92 N C 0.896 176.339 175.510 -0.112 0.000 1.025 92 N CA 0.705 53.630 53.050 -0.210 0.000 0.888 92 N CB 0.203 38.630 38.487 -0.099 0.000 0.965 92 N HN 0.550 nan 8.380 nan 0.000 0.438 93 V N 2.769 122.649 119.914 -0.056 0.000 2.539 93 V HA -0.107 4.013 4.120 0.000 0.000 0.300 93 V C -0.185 175.887 176.094 -0.037 0.000 1.019 93 V CA 0.915 63.199 62.300 -0.027 0.000 1.160 93 V CB -1.014 30.798 31.823 -0.017 0.000 0.901 93 V HN 0.384 nan 8.190 nan 0.000 0.481 94 D N 3.490 123.881 120.400 -0.016 0.000 2.946 94 D HA -0.201 4.439 4.640 0.000 0.000 0.202 94 D C 0.595 176.878 176.300 -0.030 0.000 1.068 94 D CA 1.467 55.458 54.000 -0.015 0.000 1.011 94 D CB -0.640 40.146 40.800 -0.024 0.000 1.105 94 D HN 0.456 nan 8.370 nan 0.000 0.425 95 I N -0.693 119.832 120.570 -0.075 0.000 3.700 95 I HA 0.170 4.340 4.170 0.000 0.000 0.232 95 I C 1.260 177.361 176.117 -0.027 0.000 1.033 95 I CA 0.733 61.941 61.300 -0.154 0.000 1.525 95 I CB -0.853 36.903 38.000 -0.406 0.000 1.411 95 I HN -0.080 nan 8.210 nan 0.000 0.458 96 F N 0.560 120.520 119.950 0.017 0.000 2.378 96 F HA 0.505 5.032 4.527 0.000 0.000 0.319 96 F C 0.320 176.127 175.800 0.012 0.000 1.155 96 F CA -0.730 57.278 58.000 0.013 0.000 1.157 96 F CB 1.041 40.044 39.000 0.006 0.000 1.252 96 F HN 0.122 nan 8.300 nan 0.000 0.550 97 A N 1.521 124.482 122.820 0.235 0.000 2.488 97 A HA 0.348 4.668 4.320 0.000 0.000 0.298 97 A C -0.950 176.683 177.584 0.082 0.000 1.044 97 A CA -0.788 51.322 52.037 0.123 0.000 0.693 97 A CB 0.872 19.927 19.000 0.091 0.000 1.272 97 A HN 0.770 nan 8.150 nan 0.000 0.402 98 E N 0.409 120.646 120.200 0.062 0.000 2.765 98 E HA 0.225 4.575 4.350 0.000 0.000 0.256 98 E C 1.292 177.907 176.600 0.026 0.000 0.935 98 E CA 1.875 58.298 56.400 0.038 0.000 0.954 98 E CB 0.277 29.996 29.700 0.033 0.000 0.908 98 E HN 1.478 nan 8.360 nan 0.000 0.500 99 G N 3.440 112.246 108.800 0.009 0.000 2.491 99 G HA2 -0.247 3.713 3.960 0.000 0.000 0.203 99 G HA3 -0.247 3.713 3.960 0.000 0.000 0.203 99 G C 0.105 174.999 174.900 -0.011 0.000 1.052 99 G CA -0.214 44.887 45.100 0.002 0.000 0.675 99 G HN 0.563 nan 8.290 nan 0.000 0.504 100 E N 1.700 121.894 120.200 -0.011 0.000 2.492 100 E HA 0.249 4.599 4.350 0.000 0.000 0.266 100 E C 0.002 176.556 176.600 -0.077 0.000 1.047 100 E CA 0.511 56.891 56.400 -0.034 0.000 0.968 100 E CB 0.340 30.021 29.700 -0.031 0.000 0.960 100 E HN 0.247 nan 8.360 nan 0.000 0.452 101 K N 2.935 123.290 120.400 -0.076 0.000 2.138 101 K HA 0.502 4.822 4.320 0.000 0.000 0.263 101 K C 0.187 176.703 176.600 -0.139 0.000 0.965 101 K CA -0.417 55.817 56.287 -0.089 0.000 0.868 101 K CB 1.071 33.539 32.500 -0.053 0.000 1.083 101 K HN 0.463 nan 8.250 nan 0.000 0.443 102 I N -2.165 118.302 120.570 -0.173 0.000 3.264 102 I HA 0.452 4.622 4.170 0.000 0.000 0.315 102 I C -1.035 174.999 176.117 -0.138 0.000 1.154 102 I CA -1.062 60.102 61.300 -0.227 0.000 0.962 102 I CB 2.409 40.138 38.000 -0.452 0.000 1.265 102 I HN 0.171 nan 8.210 nan 0.000 0.463 103 D N 2.978 123.311 120.400 -0.111 0.000 2.432 103 D HA 0.444 5.084 4.640 0.000 0.000 0.265 103 D C -0.259 176.014 176.300 -0.045 0.000 1.160 103 D CA -0.083 53.882 54.000 -0.058 0.000 0.911 103 D CB 1.727 42.512 40.800 -0.024 0.000 1.052 103 D HN 0.751 nan 8.370 nan 0.000 0.508 104 A N 1.905 124.692 122.820 -0.056 0.000 2.451 104 A HA 0.433 4.753 4.320 0.000 0.000 0.266 104 A C 0.701 178.271 177.584 -0.023 0.000 1.119 104 A CA -0.059 51.957 52.037 -0.035 0.000 0.786 104 A CB 0.271 19.245 19.000 -0.043 0.000 1.061 104 A HN 0.318 nan 8.150 nan 0.000 0.503 105 T N 1.331 115.878 114.554 -0.011 0.000 2.912 105 T HA 0.801 5.151 4.350 0.000 0.000 0.288 105 T C 0.145 174.833 174.700 -0.020 0.000 1.030 105 T CA 0.254 62.345 62.100 -0.016 0.000 1.020 105 T CB 1.583 70.442 68.868 -0.015 0.000 1.056 105 T HN 1.651 nan 8.240 nan 0.000 0.480 106 G N 1.015 109.801 108.800 -0.023 0.000 2.561 106 G HA2 0.535 4.495 3.960 0.000 0.000 0.310 106 G HA3 0.535 4.495 3.960 0.000 0.000 0.310 106 G C -1.250 173.637 174.900 -0.022 0.000 1.292 106 G CA -0.675 44.410 45.100 -0.024 0.000 0.811 106 G HN 0.783 nan 8.290 nan 0.000 0.482 107 T N 1.814 116.357 114.554 -0.018 0.000 2.770 107 T HA 0.541 4.891 4.350 0.000 0.000 0.297 107 T C 0.691 175.381 174.700 -0.016 0.000 0.997 107 T CA -0.029 62.062 62.100 -0.014 0.000 0.949 107 T CB 0.756 69.621 68.868 -0.004 0.000 0.941 107 T HN 1.008 nan 8.240 nan 0.000 0.457 108 S N 3.859 119.544 115.700 -0.025 0.000 2.542 108 S HA 0.015 4.485 4.470 0.000 0.000 0.287 108 S C 0.398 174.979 174.600 -0.031 0.000 1.315 108 S CA -0.359 57.820 58.200 -0.036 0.000 1.037 108 S CB 0.330 63.497 63.200 -0.055 0.000 0.822 108 S HN 0.566 nan 8.310 nan 0.000 0.513 109 K N 0.755 121.134 120.400 -0.037 0.000 2.276 109 K HA 0.267 4.587 4.320 0.000 0.000 0.259 109 K C 0.655 177.233 176.600 -0.036 0.000 1.001 109 K CA 0.378 56.648 56.287 -0.029 0.000 0.927 109 K CB 0.292 32.772 32.500 -0.033 0.000 0.969 109 K HN 0.826 nan 8.250 nan 0.000 0.490 110 G N 2.257 111.049 108.800 -0.014 0.000 2.468 110 G HA2 0.110 4.070 3.960 0.000 0.000 0.320 110 G HA3 0.110 4.070 3.960 0.000 0.000 0.320 110 G C 0.224 175.118 174.900 -0.011 0.000 1.137 110 G CA -0.474 44.626 45.100 0.000 0.000 0.984 110 G HN 0.411 nan 8.290 nan 0.000 0.462 111 K N 2.478 122.837 120.400 -0.068 0.000 2.504 111 K HA 0.159 4.479 4.320 0.000 0.000 0.199 111 K C 1.704 178.283 176.600 -0.036 0.000 1.028 111 K CA 0.360 56.605 56.287 -0.070 0.000 1.164 111 K CB 0.014 32.440 32.500 -0.123 0.000 0.877 111 K HN 0.878 nan 8.250 nan 0.000 0.508 112 G N 1.389 110.224 108.800 0.058 0.000 2.574 112 G HA2 -0.317 3.643 3.960 0.000 0.000 0.295 112 G HA3 -0.317 3.643 3.960 0.000 0.000 0.295 112 G C -0.296 174.655 174.900 0.084 0.000 1.300 112 G CA 0.149 45.329 45.100 0.133 0.000 0.944 112 G HN 0.254 nan 8.290 nan 0.000 0.551 113 T N 2.549 117.137 114.554 0.056 0.000 2.737 113 T HA 0.509 4.859 4.350 0.000 0.000 0.296 113 T C 0.096 174.783 174.700 -0.023 0.000 0.922 113 T CA 0.144 62.259 62.100 0.025 0.000 1.079 113 T CB 1.028 69.910 68.868 0.024 0.000 0.892 113 T HN 0.507 nan 8.240 nan 0.000 0.514 114 Q N 1.852 121.615 119.800 -0.062 0.000 2.342 114 Q HA 0.533 4.873 4.340 0.000 0.000 0.267 114 Q C 0.636 176.580 176.000 -0.094 0.000 1.038 114 Q CA -0.593 55.156 55.803 -0.091 0.000 0.832 114 Q CB 2.045 30.695 28.738 -0.147 0.000 1.323 114 Q HN 0.788 nan 8.270 nan 0.000 0.448 115 G N 0.132 108.887 108.800 -0.075 0.000 2.590 115 G HA2 0.222 4.182 3.960 0.000 0.000 0.276 115 G HA3 0.222 4.182 3.960 0.000 0.000 0.276 115 G C 0.992 175.815 174.900 -0.129 0.000 1.337 115 G CA 0.240 45.297 45.100 -0.071 0.000 1.030 115 G HN 0.457 nan 8.290 nan 0.000 0.534 116 V N -2.816 117.001 119.914 -0.161 0.000 2.649 116 V HA 0.039 4.159 4.120 0.000 0.000 0.248 116 V C 2.606 178.601 176.094 -0.164 0.000 1.054 116 V CA 1.770 63.875 62.300 -0.325 0.000 1.073 116 V CB -0.723 30.595 31.823 -0.842 0.000 0.699 116 V HN 0.601 nan 8.190 nan 0.000 0.463 117 M N 0.666 120.259 119.600 -0.012 0.000 2.080 117 M HA -0.154 4.326 4.480 0.000 0.000 0.260 117 M C 2.321 178.632 176.300 0.018 0.000 1.068 117 M CA 2.542 57.895 55.300 0.088 0.000 1.109 117 M CB -0.280 32.373 32.600 0.090 0.000 1.342 117 M HN 0.376 nan 8.290 nan 0.000 0.405 118 K N -0.293 120.076 120.400 -0.051 0.000 2.487 118 K HA -0.073 4.247 4.320 0.000 0.000 0.192 118 K C 1.728 178.213 176.600 -0.191 0.000 1.027 118 K CA 0.622 56.853 56.287 -0.094 0.000 1.054 118 K CB 0.257 32.703 32.500 -0.090 0.000 0.824 118 K HN 0.208 nan 8.250 nan 0.000 0.510 119 R N -1.540 118.788 120.500 -0.287 0.000 2.453 119 R HA 0.097 4.437 4.340 0.000 0.000 0.233 119 R C 0.128 175.879 176.300 -0.915 0.000 0.895 119 R CA -0.020 55.710 56.100 -0.617 0.000 1.028 119 R CB 0.337 30.203 30.300 -0.723 0.000 1.255 119 R HN 0.238 nan 8.270 nan 0.000 0.571 120 W N 0.060 121.318 121.300 -0.069 0.000 1.807 120 W HA 0.387 5.047 4.660 0.000 0.000 0.251 120 W C 0.243 176.859 176.519 0.162 0.000 0.848 120 W CA -0.481 56.881 57.345 0.028 0.000 1.157 120 W CB 1.012 30.462 29.460 -0.018 0.000 0.992 120 W HN 0.017 nan 8.180 nan 0.000 0.506 121 N N -0.987 117.872 118.700 0.265 0.000 2.723 121 N HA -0.258 4.482 4.740 0.000 0.000 0.203 121 N C 0.712 176.434 175.510 0.353 0.000 1.197 121 N CA 1.860 55.057 53.050 0.244 0.000 1.848 121 N CB -1.582 37.031 38.487 0.209 0.000 0.911 121 N HN 0.181 nan 8.380 nan 0.000 0.520 122 F N 0.256 120.286 119.950 0.134 0.000 1.957 122 F HA -0.300 4.227 4.527 0.000 0.000 0.133 122 F C 1.712 177.557 175.800 0.075 0.000 0.510 122 F CA 2.165 60.227 58.000 0.104 0.000 0.589 122 F CB -0.746 38.324 39.000 0.116 0.000 0.712 122 F HN 0.451 nan 8.300 nan 0.000 0.665 123 A N -1.152 121.832 122.820 0.274 0.000 2.509 123 A HA 0.445 4.765 4.320 0.000 0.000 0.169 123 A C 0.669 178.348 177.584 0.157 0.000 1.956 123 A CA 1.025 53.153 52.037 0.150 0.000 1.166 123 A CB -0.835 18.210 19.000 0.075 0.000 1.180 123 A HN 2.156 nan 8.150 nan 0.000 0.406 124 G N -0.254 108.669 108.800 0.205 0.000 2.578 124 G HA2 0.230 4.190 3.960 0.000 0.000 0.313 124 G HA3 0.230 4.190 3.960 0.000 0.000 0.313 124 G C 1.009 176.008 174.900 0.164 0.000 1.324 124 G CA 0.985 46.207 45.100 0.205 0.000 0.955 124 G HN 2.227 nan 8.290 nan 0.000 0.541 125 G N -2.135 106.780 108.800 0.192 0.000 2.664 125 G HA2 0.699 4.659 3.960 0.000 0.000 0.303 125 G HA3 0.699 4.659 3.960 0.000 0.000 0.303 125 G C -3.175 171.826 174.900 0.168 0.000 1.243 125 G CA 0.038 45.224 45.100 0.142 0.000 0.826 125 G HN 0.786 nan 8.290 nan 0.000 0.498 126 P HA 0.176 nan 4.420 nan 0.000 0.264 126 P C 0.248 177.567 177.300 0.031 0.000 1.156 126 P CA 1.337 64.471 63.100 0.055 0.000 0.756 126 P CB 0.873 32.568 31.700 -0.008 0.000 0.764 127 A N 2.115 124.976 122.820 0.070 0.000 2.508 127 A HA 0.232 4.552 4.320 0.000 0.000 0.250 127 A C 1.401 178.934 177.584 -0.085 0.000 1.208 127 A CA 1.002 53.065 52.037 0.043 0.000 0.960 127 A CB -0.072 19.144 19.000 0.360 0.000 1.099 127 A HN 0.514 nan 8.150 nan 0.000 0.542 128 S N -1.622 114.014 115.700 -0.108 0.000 3.330 128 S HA 0.095 4.565 4.470 0.000 0.000 0.259 128 S C 0.355 174.786 174.600 -0.281 0.000 1.095 128 S CA 0.092 58.164 58.200 -0.214 0.000 0.841 128 S CB -0.541 62.566 63.200 -0.154 0.000 0.890 128 S HN 0.334 nan 8.310 nan 0.000 0.446 129 H N 3.295 122.267 119.070 -0.162 0.000 3.268 129 H HA 0.591 5.147 4.556 0.000 0.000 0.213 129 H C 0.901 176.122 175.328 -0.179 0.000 1.858 129 H CA 0.823 56.787 56.048 -0.139 0.000 1.386 129 H CB -0.603 29.108 29.762 -0.086 0.000 1.734 129 H HN 0.841 nan 8.280 nan 0.000 0.612 130 G N 0.089 108.767 108.800 -0.204 0.000 2.999 130 G HA2 0.037 3.997 3.960 0.000 0.000 0.686 130 G HA3 0.037 3.997 3.960 0.000 0.000 0.686 130 G C -0.306 174.409 174.900 -0.308 0.000 1.057 130 G CA -0.130 44.830 45.100 -0.232 0.000 0.784 130 G HN 0.596 nan 8.290 nan 0.000 0.575 131 S N 0.517 115.993 115.700 -0.373 0.000 2.928 131 S HA 0.791 5.261 4.470 0.000 0.000 0.297 131 S C 0.337 174.891 174.600 -0.076 0.000 1.251 131 S CA 0.512 58.518 58.200 -0.323 0.000 1.189 131 S CB 0.727 63.557 63.200 -0.617 0.000 1.392 131 S HN 1.957 nan 8.310 nan 0.000 0.485 132 K N -0.484 120.032 120.400 0.194 0.000 1.372 132 K HA 0.093 4.413 4.320 0.000 0.000 0.094 132 K C -0.106 176.716 176.600 0.372 0.000 2.226 132 K CA -0.148 56.412 56.287 0.455 0.000 0.933 132 K CB -0.652 31.979 32.500 0.218 0.000 2.473 132 K HN 0.252 nan 8.250 nan 0.000 0.332 133 K N 1.068 121.654 120.400 0.311 0.000 2.414 133 K HA 0.138 4.458 4.320 0.000 0.000 0.204 133 K C -0.747 176.017 176.600 0.272 0.000 1.026 133 K CA -0.575 55.843 56.287 0.218 0.000 1.108 133 K CB 0.284 32.856 32.500 0.121 0.000 0.855 133 K HN 0.032 nan 8.250 nan 0.000 0.517 134 W N 2.668 123.918 121.300 -0.083 0.000 2.477 134 W HA -0.096 4.564 4.660 0.000 0.000 0.339 134 W C 1.238 177.670 176.519 -0.145 0.000 1.195 134 W CA 0.063 57.272 57.345 -0.226 0.000 1.324 134 W CB -0.638 28.574 29.460 -0.414 0.000 1.170 134 W HN 0.299 nan 8.180 nan 0.000 0.570 135 H N -1.211 118.024 119.070 0.275 0.000 1.452 135 H HA -0.328 4.228 4.556 0.000 0.000 0.090 135 H C 1.015 176.435 175.328 0.152 0.000 1.040 135 H CA 1.256 57.408 56.048 0.174 0.000 1.901 135 H CB -1.418 28.427 29.762 0.138 0.000 2.257 135 H HN 0.511 nan 8.280 nan 0.000 0.961 136 R N 2.033 122.707 120.500 0.290 0.000 2.758 136 R HA 0.203 4.543 4.340 0.000 0.000 0.263 136 R C 0.285 176.680 176.300 0.159 0.000 1.010 136 R CA 0.870 57.084 56.100 0.191 0.000 1.114 136 R CB 0.253 30.630 30.300 0.129 0.000 0.985 136 R HN 0.594 nan 8.270 nan 0.000 0.439 137 R N 1.477 122.071 120.500 0.157 0.000 7.179 137 R HA -0.017 4.323 4.340 0.000 0.000 0.241 137 R C -2.861 173.562 176.300 0.205 0.000 0.872 137 R CA -0.648 55.536 56.100 0.140 0.000 1.746 137 R CB 0.330 30.705 30.300 0.126 0.000 1.180 137 R HN 0.438 nan 8.270 nan 0.000 0.875 138 P HA 0.226 nan 4.420 nan 0.000 0.276 138 P C -0.144 177.287 177.300 0.218 0.000 1.252 138 P CA 0.056 63.391 63.100 0.393 0.000 0.802 138 P CB 1.267 33.216 31.700 0.415 0.000 1.035 139 G N 0.840 109.733 108.800 0.155 0.000 2.688 139 G HA2 0.007 3.967 3.960 0.000 0.000 0.211 139 G HA3 0.007 3.967 3.960 0.000 0.000 0.211 139 G C 0.268 175.203 174.900 0.059 0.000 1.399 139 G CA 0.587 45.732 45.100 0.075 0.000 0.901 139 G HN 0.700 nan 8.290 nan 0.000 0.555 140 S N -0.946 114.771 115.700 0.029 0.000 2.501 140 S HA 0.452 4.922 4.470 0.000 0.000 0.301 140 S C 0.986 175.590 174.600 0.006 0.000 1.096 140 S CA -0.777 57.429 58.200 0.010 0.000 1.063 140 S CB 1.661 64.855 63.200 -0.011 0.000 1.042 140 S HN 0.242 nan 8.310 nan 0.000 0.494 141 I N 3.326 123.891 120.570 -0.008 0.000 3.059 141 I HA 0.262 4.432 4.170 0.000 0.000 0.270 141 I C 1.517 177.564 176.117 -0.116 0.000 1.238 141 I CA 0.777 62.058 61.300 -0.032 0.000 1.478 141 I CB -0.322 37.659 38.000 -0.032 0.000 1.097 141 I HN 0.885 nan 8.210 nan 0.000 0.455 142 G N -0.622 108.108 108.800 -0.117 0.000 2.825 142 G HA2 0.383 4.343 3.960 0.000 0.000 0.100 142 G HA3 0.383 4.343 3.960 0.000 0.000 0.100 142 G C -1.022 173.807 174.900 -0.117 0.000 1.195 142 G CA -0.270 44.717 45.100 -0.188 0.000 1.317 142 G HN 0.129 nan 8.290 nan 0.000 0.632 143 Q N -1.058 118.671 119.800 -0.118 0.000 3.249 143 Q HA 0.736 5.076 4.340 0.000 0.000 0.356 143 Q C 0.384 176.353 176.000 -0.052 0.000 0.851 143 Q CA -0.729 55.037 55.803 -0.062 0.000 0.846 143 Q CB 1.247 29.961 28.738 -0.040 0.000 1.530 143 Q HN 0.467 nan 8.270 nan 0.000 0.443 144 R N 0.010 120.491 120.500 -0.032 0.000 2.942 144 R HA 0.362 4.702 4.340 0.000 0.000 0.212 144 R C 0.940 177.228 176.300 -0.021 0.000 1.562 144 R CA -0.548 55.537 56.100 -0.025 0.000 0.941 144 R CB 0.120 30.410 30.300 -0.016 0.000 2.365 144 R HN 0.365 nan 8.270 nan 0.000 0.524 145 K N 0.055 120.447 120.400 -0.013 0.000 2.227 145 K HA -0.177 4.143 4.320 0.000 0.000 0.208 145 K C 0.184 176.781 176.600 -0.005 0.000 1.045 145 K CA 2.051 58.333 56.287 -0.009 0.000 0.931 145 K CB -0.462 32.035 32.500 -0.005 0.000 0.721 145 K HN 0.580 nan 8.250 nan 0.000 0.469 146 T N -0.900 113.653 114.554 -0.002 0.000 2.897 146 T HA 0.228 4.578 4.350 0.000 0.000 0.294 146 T C -2.348 172.357 174.700 0.009 0.000 1.004 146 T CA -1.729 60.376 62.100 0.009 0.000 1.106 146 T CB 1.312 70.189 68.868 0.015 0.000 0.949 146 T HN -0.081 nan 8.240 nan 0.000 0.520 147 P HA -0.118 nan 4.420 nan 0.000 0.014 147 P C 0.457 177.743 177.300 -0.024 0.000 0.555 147 P CA 1.187 64.306 63.100 0.033 0.000 1.035 147 P CB -1.090 30.666 31.700 0.092 0.000 1.908 148 G N 1.089 109.880 108.800 -0.015 0.000 3.102 148 G HA2 0.351 4.311 3.960 0.000 0.000 0.264 148 G HA3 0.351 4.311 3.960 0.000 0.000 0.264 148 G C 0.447 175.328 174.900 -0.033 0.000 0.788 148 G CA -0.010 45.074 45.100 -0.026 0.000 2.029 148 G HN 0.532 nan 8.290 nan 0.000 0.608 149 R N -1.702 118.761 120.500 -0.062 0.000 3.000 149 R HA 0.486 4.827 4.340 0.000 0.000 0.280 149 R C -1.113 175.107 176.300 -0.133 0.000 0.950 149 R CA -0.550 55.513 56.100 -0.062 0.000 0.822 149 R CB 0.183 30.470 30.300 -0.022 0.000 1.445 149 R HN 0.510 nan 8.270 nan 0.000 0.492 150 V N -1.396 118.449 119.914 -0.115 0.000 2.850 150 V HA 0.701 4.821 4.120 0.000 0.000 0.315 150 V C -0.940 175.112 176.094 -0.071 0.000 1.064 150 V CA -0.906 61.277 62.300 -0.195 0.000 0.979 150 V CB 1.343 33.100 31.823 -0.110 0.000 1.039 150 V HN 0.593 nan 8.190 nan 0.000 0.452 151 Y N 1.140 121.433 120.300 -0.011 0.000 2.309 151 Y HA 0.400 4.950 4.550 0.000 0.000 0.327 151 Y C 1.136 177.023 175.900 -0.022 0.000 1.172 151 Y CA -0.973 57.117 58.100 -0.018 0.000 1.280 151 Y CB 0.473 38.918 38.460 -0.026 0.000 1.234 151 Y HN 0.591 nan 8.280 nan 0.000 0.512 152 K N 2.286 122.779 120.400 0.156 0.000 1.985 152 K HA 0.185 4.505 4.320 0.000 0.000 0.234 152 K C 0.597 177.221 176.600 0.039 0.000 1.140 152 K CA 0.826 57.154 56.287 0.069 0.000 1.141 152 K CB -0.873 31.651 32.500 0.039 0.000 1.165 152 K HN 1.082 nan 8.250 nan 0.000 0.301 153 G N 2.246 111.066 108.800 0.034 0.000 2.870 153 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 153 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 153 G C -0.305 174.561 174.900 -0.055 0.000 0.973 153 G CA -0.627 44.460 45.100 -0.022 0.000 0.807 153 G HN 0.528 nan 8.290 nan 0.000 0.573 154 K N 1.163 121.573 120.400 0.015 0.000 2.559 154 K HA 0.284 4.604 4.320 0.000 0.000 0.279 154 K C -0.070 176.466 176.600 -0.107 0.000 0.967 154 K CA 0.064 56.353 56.287 0.002 0.000 1.000 154 K CB 0.540 33.067 32.500 0.045 0.000 0.890 154 K HN 0.090 nan 8.250 nan 0.000 0.501 155 R N 2.843 123.233 120.500 -0.184 0.000 2.267 155 R HA 0.283 4.623 4.340 0.000 0.000 0.319 155 R C -0.079 176.114 176.300 -0.178 0.000 1.067 155 R CA 0.014 55.817 56.100 -0.495 0.000 0.936 155 R CB 0.381 30.164 30.300 -0.862 0.000 1.006 155 R HN 0.726 nan 8.270 nan 0.000 0.452 156 M N 0.557 120.149 119.600 -0.014 0.000 2.755 156 M HA 0.421 4.901 4.480 0.000 0.000 0.273 156 M C -0.538 175.839 176.300 0.127 0.000 1.278 156 M CA -1.152 54.158 55.300 0.017 0.000 0.819 156 M CB 1.671 34.289 32.600 0.030 0.000 1.694 156 M HN 0.497 nan 8.290 nan 0.000 0.460 157 A N 0.809 123.647 122.820 0.029 0.000 2.524 157 A HA 0.592 4.912 4.320 0.000 0.000 0.250 157 A C 0.293 177.906 177.584 0.048 0.000 1.078 157 A CA 0.746 52.790 52.037 0.012 0.000 0.761 157 A CB -0.735 18.257 19.000 -0.014 0.000 1.012 157 A HN 0.914 nan 8.150 nan 0.000 0.500 158 G N 0.501 109.321 108.800 0.032 0.000 2.975 158 G HA2 0.491 4.451 3.960 0.000 0.000 0.291 158 G HA3 0.491 4.451 3.960 0.000 0.000 0.291 158 G C -0.758 174.162 174.900 0.032 0.000 1.334 158 G CA -0.508 44.628 45.100 0.059 0.000 0.843 158 G HN 0.993 nan 8.290 nan 0.000 0.548 159 H N 0.219 119.275 119.070 -0.023 0.000 2.782 159 H HA 0.430 4.986 4.556 0.000 0.000 0.285 159 H C -0.521 174.764 175.328 -0.072 0.000 1.093 159 H CA -0.243 55.780 56.048 -0.042 0.000 1.410 159 H CB 0.715 30.463 29.762 -0.024 0.000 1.439 159 H HN 0.439 nan 8.280 nan 0.000 0.469 160 M N 6.060 125.402 119.600 -0.430 0.000 2.209 160 M HA 0.382 4.862 4.480 0.000 0.000 0.355 160 M C -0.019 175.962 176.300 -0.530 0.000 1.171 160 M CA 0.872 55.890 55.300 -0.471 0.000 1.069 160 M CB 0.726 33.113 32.600 -0.355 0.000 1.622 160 M HN 1.009 nan 8.290 nan 0.000 0.459 161 G N 4.312 112.842 108.800 -0.451 0.000 2.610 161 G HA2 -0.100 3.860 3.960 0.000 0.000 0.304 161 G HA3 -0.100 3.860 3.960 0.000 0.000 0.304 161 G C -0.161 174.568 174.900 -0.284 0.000 1.309 161 G CA -0.346 44.575 45.100 -0.298 0.000 0.906 161 G HN 1.092 nan 8.290 nan 0.000 0.521 162 M N -0.746 118.806 119.600 -0.080 0.000 2.872 162 M HA -0.114 4.366 4.480 0.000 0.000 0.200 162 M C 0.357 176.683 176.300 0.043 0.000 0.582 162 M CA 1.929 57.265 55.300 0.060 0.000 0.706 162 M CB -1.978 30.817 32.600 0.324 0.000 2.560 162 M HN 0.784 nan 8.290 nan 0.000 0.476 163 E N -0.138 120.051 120.200 -0.020 0.000 2.254 163 E HA 0.478 4.828 4.350 0.000 0.000 0.258 163 E C 0.221 176.814 176.600 -0.013 0.000 1.033 163 E CA -0.919 55.474 56.400 -0.012 0.000 0.893 163 E CB 1.663 31.341 29.700 -0.037 0.000 1.204 163 E HN 0.303 nan 8.360 nan 0.000 0.425 164 R N 1.133 121.628 120.500 -0.009 0.000 2.221 164 R HA 0.326 4.666 4.340 0.000 0.000 0.327 164 R C -1.242 175.047 176.300 -0.017 0.000 1.033 164 R CA -0.229 55.863 56.100 -0.014 0.000 0.887 164 R CB 0.476 30.767 30.300 -0.014 0.000 1.057 164 R HN 0.162 nan 8.270 nan 0.000 0.455 165 V N 3.266 123.168 119.914 -0.021 0.000 2.769 165 V HA 0.492 4.612 4.120 0.000 0.000 0.312 165 V C -0.272 175.810 176.094 -0.020 0.000 1.061 165 V CA -0.748 61.539 62.300 -0.021 0.000 0.931 165 V CB 2.337 34.143 31.823 -0.027 0.000 1.010 165 V HN 0.850 nan 8.190 nan 0.000 0.433 166 T N 2.440 116.983 114.554 -0.017 0.000 2.893 166 T HA 0.724 5.074 4.350 0.000 0.000 0.291 166 T C -0.946 173.743 174.700 -0.018 0.000 1.028 166 T CA -0.434 61.656 62.100 -0.017 0.000 0.995 166 T CB 1.974 70.835 68.868 -0.013 0.000 1.051 166 T HN 0.412 nan 8.240 nan 0.000 0.470 167 V N 2.792 122.693 119.914 -0.023 0.000 2.709 167 V HA 0.487 4.607 4.120 0.000 0.000 0.308 167 V C -0.572 175.505 176.094 -0.029 0.000 1.062 167 V CA -0.897 61.388 62.300 -0.025 0.000 0.901 167 V CB 2.074 33.880 31.823 -0.029 0.000 1.003 167 V HN 0.821 nan 8.190 nan 0.000 0.425 168 Q N 2.230 122.014 119.800 -0.026 0.000 2.297 168 Q HA 0.506 4.846 4.340 0.000 0.000 0.268 168 Q C -0.487 175.492 176.000 -0.035 0.000 1.045 168 Q CA -0.905 54.880 55.803 -0.029 0.000 0.861 168 Q CB 1.233 29.959 28.738 -0.020 0.000 1.344 168 Q HN 0.728 nan 8.270 nan 0.000 0.452 169 N N 1.448 120.122 118.700 -0.043 0.000 2.586 169 N HA -0.193 4.547 4.740 0.000 0.000 0.282 169 N C -1.599 173.880 175.510 -0.051 0.000 1.171 169 N CA 0.880 53.902 53.050 -0.047 0.000 0.733 169 N CB -0.874 37.594 38.487 -0.032 0.000 0.910 169 N HN 0.477 nan 8.380 nan 0.000 0.548 170 L N 0.458 121.640 121.223 -0.069 0.000 2.313 170 L HA 0.348 4.688 4.340 0.000 0.000 0.283 170 L C 1.048 177.870 176.870 -0.079 0.000 1.013 170 L CA -0.672 54.127 54.840 -0.068 0.000 0.816 170 L CB 1.886 43.901 42.059 -0.074 0.000 1.236 170 L HN 0.230 nan 8.230 nan 0.000 0.419 171 E N 1.699 121.863 120.200 -0.061 0.000 2.384 171 E HA 0.098 4.448 4.350 0.000 0.000 0.266 171 E C -0.882 175.679 176.600 -0.065 0.000 1.012 171 E CA -0.348 56.018 56.400 -0.057 0.000 0.901 171 E CB 1.352 31.030 29.700 -0.038 0.000 0.967 171 E HN 0.293 nan 8.360 nan 0.000 0.435 172 V N 6.891 126.764 119.914 -0.068 0.000 2.299 172 V HA -0.021 4.099 4.120 0.000 0.000 0.255 172 V C 1.185 177.266 176.094 -0.021 0.000 1.100 172 V CA -0.150 62.115 62.300 -0.058 0.000 0.938 172 V CB 0.704 32.486 31.823 -0.069 0.000 1.139 172 V HN 0.654 nan 8.190 nan 0.000 0.490 173 V N 3.582 123.485 119.914 -0.018 0.000 2.214 173 V HA -0.109 4.011 4.120 0.000 0.000 0.244 173 V C 1.031 177.131 176.094 0.010 0.000 1.045 173 V CA 1.584 63.881 62.300 -0.006 0.000 0.993 173 V CB -0.110 31.705 31.823 -0.014 0.000 0.633 173 V HN 0.831 nan 8.190 nan 0.000 0.449 174 E N -1.144 119.065 120.200 0.015 0.000 2.238 174 E HA 0.602 4.952 4.350 0.000 0.000 0.267 174 E C -1.467 175.155 176.600 0.036 0.000 0.887 174 E CA -0.547 55.869 56.400 0.026 0.000 0.769 174 E CB 1.909 31.624 29.700 0.024 0.000 1.187 174 E HN 0.328 nan 8.360 nan 0.000 0.416 175 I N 3.439 124.035 120.570 0.043 0.000 2.436 175 I HA 0.378 4.548 4.170 0.000 0.000 0.289 175 I C -0.114 176.029 176.117 0.043 0.000 1.010 175 I CA -0.627 60.706 61.300 0.055 0.000 1.098 175 I CB 1.676 39.718 38.000 0.071 0.000 1.266 175 I HN 0.372 nan 8.210 nan 0.000 0.434 176 R N 5.085 125.610 120.500 0.041 0.000 3.057 176 R HA 0.482 4.822 4.340 0.000 0.000 0.291 176 R C 0.027 176.346 176.300 0.031 0.000 1.394 176 R CA -0.479 55.641 56.100 0.033 0.000 1.630 176 R CB 1.202 31.521 30.300 0.031 0.000 1.268 176 R HN 0.746 nan 8.270 nan 0.000 0.621 177 A N 0.085 122.923 122.820 0.029 0.000 2.567 177 A HA 0.283 4.603 4.320 0.000 0.000 0.236 177 A C 1.157 178.752 177.584 0.018 0.000 1.088 177 A CA 0.974 53.024 52.037 0.022 0.000 0.776 177 A CB -0.129 18.880 19.000 0.016 0.000 1.033 177 A HN 0.813 nan 8.150 nan 0.000 0.513 178 G N 0.080 108.889 108.800 0.014 0.000 2.333 178 G HA2 -0.114 3.846 3.960 0.000 0.000 0.296 178 G HA3 -0.114 3.846 3.960 0.000 0.000 0.296 178 G C 0.087 174.996 174.900 0.015 0.000 1.059 178 G CA 0.777 45.884 45.100 0.011 0.000 1.050 178 G HN 1.140 nan 8.290 nan 0.000 0.508 179 E N -1.623 118.589 120.200 0.021 0.000 1.624 179 E HA -0.094 4.256 4.350 0.000 0.000 0.181 179 E C 0.810 177.430 176.600 0.035 0.000 0.783 179 E CA 0.055 56.470 56.400 0.025 0.000 1.147 179 E CB -0.601 29.113 29.700 0.024 0.000 3.415 179 E HN 0.457 nan 8.360 nan 0.000 0.588 180 N N 1.328 120.049 118.700 0.035 0.000 2.685 180 N HA -0.222 4.518 4.740 0.000 0.000 0.251 180 N C -0.593 174.952 175.510 0.059 0.000 1.020 180 N CA 1.085 54.163 53.050 0.047 0.000 0.762 180 N CB -0.821 37.700 38.487 0.057 0.000 0.958 180 N HN 0.314 nan 8.380 nan 0.000 0.539 181 L N 0.077 121.331 121.223 0.050 0.000 2.344 181 L HA 0.667 5.007 4.340 0.000 0.000 0.272 181 L C 0.344 177.247 176.870 0.056 0.000 1.035 181 L CA -0.880 53.991 54.840 0.051 0.000 0.807 181 L CB 1.638 43.721 42.059 0.039 0.000 1.237 181 L HN 0.211 nan 8.230 nan 0.000 0.442 182 I N 3.137 123.740 120.570 0.055 0.000 2.651 182 I HA 0.275 4.445 4.170 0.000 0.000 0.287 182 I C -1.337 174.802 176.117 0.036 0.000 1.244 182 I CA -0.446 60.890 61.300 0.060 0.000 1.061 182 I CB 1.354 39.414 38.000 0.100 0.000 1.286 182 I HN 0.433 nan 8.210 nan 0.000 0.434 183 L N 7.446 128.683 121.223 0.023 0.000 2.326 183 L HA 0.630 4.970 4.340 0.000 0.000 0.278 183 L C -0.564 176.301 176.870 -0.008 0.000 1.092 183 L CA -0.923 53.919 54.840 0.003 0.000 0.810 183 L CB 1.348 43.406 42.059 -0.002 0.000 1.153 183 L HN 0.298 nan 8.230 nan 0.000 0.439 184 V N 2.422 122.322 119.914 -0.023 0.000 2.540 184 V HA 0.315 4.435 4.120 0.000 0.000 0.302 184 V C 0.213 176.280 176.094 -0.045 0.000 1.035 184 V CA -0.974 61.302 62.300 -0.040 0.000 0.873 184 V CB 1.836 33.630 31.823 -0.048 0.000 0.992 184 V HN 0.690 nan 8.190 nan 0.000 0.428 185 K N 2.229 122.600 120.400 -0.049 0.000 2.286 185 K HA 0.464 4.784 4.320 0.000 0.000 0.256 185 K C 0.922 177.491 176.600 -0.050 0.000 0.999 185 K CA 1.116 57.373 56.287 -0.051 0.000 0.908 185 K CB 0.331 32.803 32.500 -0.047 0.000 0.981 185 K HN 1.242 nan 8.250 nan 0.000 0.500 186 G N 0.258 109.027 108.800 -0.051 0.000 2.601 186 G HA2 -0.152 3.808 3.960 0.000 0.000 0.261 186 G HA3 -0.152 3.808 3.960 0.000 0.000 0.261 186 G C -0.813 174.060 174.900 -0.045 0.000 1.289 186 G CA -0.198 44.874 45.100 -0.047 0.000 0.920 186 G HN 0.929 nan 8.290 nan 0.000 0.571 187 A N -1.082 121.714 122.820 -0.040 0.000 2.380 187 A HA 0.846 5.166 4.320 0.000 0.000 0.315 187 A C -0.104 177.459 177.584 -0.035 0.000 1.101 187 A CA -0.473 51.542 52.037 -0.037 0.000 0.771 187 A CB 1.211 20.190 19.000 -0.035 0.000 1.287 187 A HN 1.132 nan 8.150 nan 0.000 0.436 188 I N 2.191 122.742 120.570 -0.032 0.000 2.648 188 I HA 0.423 4.593 4.170 0.000 0.000 0.304 188 I C -1.884 174.216 176.117 -0.028 0.000 1.009 188 I CA -2.169 59.112 61.300 -0.031 0.000 1.114 188 I CB 2.293 40.276 38.000 -0.028 0.000 1.293 188 I HN 0.551 nan 8.210 nan 0.000 0.449 189 P HA 0.342 nan 4.420 nan 0.000 0.276 189 P C -0.297 176.988 177.300 -0.025 0.000 1.261 189 P CA 0.121 63.203 63.100 -0.029 0.000 0.800 189 P CB 1.008 32.690 31.700 -0.030 0.000 1.066 190 G N -0.714 108.072 108.800 -0.024 0.000 2.785 190 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 190 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 190 G C -0.326 174.565 174.900 -0.015 0.000 1.155 190 G CA -0.351 44.738 45.100 -0.018 0.000 0.760 190 G HN 0.616 nan 8.290 nan 0.000 0.624 191 A N 2.225 125.040 122.820 -0.010 0.000 2.386 191 A HA 0.642 4.962 4.320 0.000 0.000 0.248 191 A C 0.876 178.459 177.584 -0.001 0.000 1.082 191 A CA -0.182 51.851 52.037 -0.006 0.000 0.789 191 A CB 0.198 19.196 19.000 -0.004 0.000 1.025 191 A HN 1.102 nan 8.150 nan 0.000 0.490 192 N N 0.276 118.976 118.700 0.000 0.000 2.293 192 N HA 0.227 4.967 4.740 0.000 0.000 0.253 192 N C 1.197 176.715 175.510 0.014 0.000 1.248 192 N CA 1.749 54.802 53.050 0.006 0.000 0.845 192 N CB 0.470 38.960 38.487 0.006 0.000 1.073 192 N HN 1.351 nan 8.380 nan 0.000 0.464 193 G N -0.195 108.618 108.800 0.023 0.000 2.176 193 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 193 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 193 G C 0.507 175.431 174.900 0.040 0.000 0.979 193 G CA 0.191 45.313 45.100 0.037 0.000 0.641 193 G HN 0.898 nan 8.290 nan 0.000 0.530 194 G N -0.691 108.123 108.800 0.023 0.000 2.528 194 G HA2 0.656 4.616 3.960 0.000 0.000 0.289 194 G HA3 0.656 4.616 3.960 0.000 0.000 0.289 194 G C 0.094 174.995 174.900 0.001 0.000 1.192 194 G CA -0.195 44.915 45.100 0.017 0.000 0.921 194 G HN 0.875 nan 8.290 nan 0.000 0.512 195 L N 0.257 121.475 121.223 -0.008 0.000 2.452 195 L HA 0.553 4.893 4.340 0.000 0.000 0.267 195 L C 0.292 177.126 176.870 -0.060 0.000 1.188 195 L CA 0.029 54.835 54.840 -0.057 0.000 0.821 195 L CB 1.413 43.448 42.059 -0.040 0.000 1.102 195 L HN 0.601 nan 8.230 nan 0.000 0.470 196 V N 1.840 121.699 119.914 -0.091 0.000 2.969 196 V HA 0.663 4.783 4.120 0.000 0.000 0.304 196 V C -1.142 174.925 176.094 -0.046 0.000 1.192 196 V CA -0.830 61.438 62.300 -0.053 0.000 0.962 196 V CB 1.618 33.417 31.823 -0.040 0.000 1.045 196 V HN 0.457 nan 8.190 nan 0.000 0.428 197 V N 4.656 124.570 119.914 0.001 0.000 2.407 197 V HA 0.575 4.695 4.120 0.000 0.000 0.291 197 V C -0.587 175.569 176.094 0.103 0.000 1.018 197 V CA -0.356 61.988 62.300 0.073 0.000 0.842 197 V CB 1.294 33.153 31.823 0.060 0.000 0.996 197 V HN 0.777 nan 8.190 nan 0.000 0.426 198 L N 6.120 127.444 121.223 0.169 0.000 2.295 198 L HA 0.695 5.035 4.340 0.000 0.000 0.285 198 L C 0.235 177.292 176.870 0.312 0.000 1.035 198 L CA 0.055 54.990 54.840 0.160 0.000 0.806 198 L CB 1.321 43.496 42.059 0.193 0.000 1.214 198 L HN 0.562 nan 8.230 nan 0.000 0.426 199 R N 0.266 120.856 120.500 0.150 0.000 2.867 199 R HA 0.629 4.969 4.340 0.000 0.000 0.268 199 R C -0.497 175.836 176.300 0.055 0.000 1.014 199 R CA -0.803 55.425 56.100 0.212 0.000 0.946 199 R CB 1.955 32.361 30.300 0.176 0.000 1.208 199 R HN 0.689 nan 8.270 nan 0.000 0.477 200 S N 0.797 116.594 115.700 0.160 0.000 2.580 200 S HA 0.271 4.741 4.470 0.000 0.000 0.266 200 S C 0.223 174.836 174.600 0.022 0.000 1.354 200 S CA -0.312 57.940 58.200 0.087 0.000 1.008 200 S CB 0.599 63.889 63.200 0.151 0.000 0.898 200 S HN 0.650 nan 8.310 nan 0.000 0.555 201 A N 2.236 125.051 122.820 -0.008 0.000 2.520 201 A HA 0.551 4.871 4.320 0.000 0.000 0.245 201 A C 1.482 179.077 177.584 0.018 0.000 1.072 201 A CA 0.113 52.145 52.037 -0.010 0.000 0.761 201 A CB -0.570 18.419 19.000 -0.018 0.000 1.004 201 A HN 1.560 nan 8.150 nan 0.000 0.499 202 A N 2.003 124.833 122.820 0.016 0.000 1.930 202 A HA 0.134 4.454 4.320 0.000 0.000 0.217 202 A C 1.089 178.685 177.584 0.020 0.000 1.175 202 A CA 1.810 53.862 52.037 0.025 0.000 0.627 202 A CB -0.092 18.919 19.000 0.018 0.000 0.815 202 A HN 0.643 nan 8.150 nan 0.000 0.443 203 K N -1.231 119.175 120.400 0.011 0.000 2.695 203 K HA 0.611 4.931 4.320 0.000 0.000 0.255 203 K C -1.428 175.174 176.600 0.003 0.000 1.016 203 K CA 0.560 56.853 56.287 0.009 0.000 0.928 203 K CB 1.554 34.059 32.500 0.008 0.000 1.235 203 K HN 0.312 nan 8.250 nan 0.000 0.467 204 A N 2.361 125.184 122.820 0.005 0.000 2.356 204 A HA 0.695 5.015 4.320 0.000 0.000 0.310 204 A C -0.248 177.338 177.584 0.003 0.000 1.075 204 A CA -0.609 51.428 52.037 0.000 0.000 0.746 204 A CB 0.970 19.968 19.000 -0.003 0.000 1.221 204 A HN 0.657 nan 8.150 nan 0.000 0.443 205 S N 0.000 115.700 115.700 0.000 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.201 58.200 0.002 0.000 1.107 205 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517