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 3oeh_1_T DATA FIRST_RESID 26 DATA SEQUENCE NLNETGRVLA VGDGIARVFG LNNIQAEELV EFSSGVKGMA LNLEPGQVGI DATA SEQUENCE VLFGSDRLVK EGELVKRTGN IVDVPVGPGL LGRVVDALGN PIDGKGPIDA DATA SEQUENCE AGRSRAQVKA PGILPRRSVH EPVQTGLKAV DALVPIGRGQ RELIIGDRQT DATA SEQUENCE GKTAVALDTI LNQKRWNNGS DESKKLYCVY VAVGQKRSTV AQLVQTLEQH DATA SEQUENCE DAMKYSIIVA ATASEAAPLQ YLAPFTAASI GEWFRDNGKH ALIVYDDLSK DATA SEQUENCE QAVAYRQLSL LLRRPPGREA YPGDVFYLHS RLLERAAKLS EKEGSGSLTA DATA SEQUENCE LPVIETQGGD VSAYIPTNVI SITDGQIFLE AELFYKGIRP AINVGLSVSR DATA SEQUENCE VGSAAQVKAL KQVAGSLKLF LAQYREVAAF AXXXXXLDAS TKQTLVRGER DATA SEQUENCE LTQLLKQNQY SPLATEEQVP LIYAGVNGHL DGIELSRIGE FESSFLSYLK DATA SEQUENCE SNHNELLTEI REKGELSKEL LASLKSATES FVAT 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.493 175.510 -0.028 0.000 1.280 26 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 26 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 27 L N 0.360 121.555 121.223 -0.045 0.000 2.611 27 L HA 0.303 4.643 4.340 0.000 0.000 0.229 27 L C 0.908 177.711 176.870 -0.112 0.000 1.137 27 L CA 0.423 55.206 54.840 -0.096 0.000 0.901 27 L CB -0.487 41.477 42.059 -0.158 0.000 1.098 27 L HN 0.517 nan 8.230 nan 0.000 0.456 28 N N -0.215 118.440 118.700 -0.075 0.000 2.278 28 N HA -0.141 4.599 4.740 0.000 0.000 0.181 28 N C 1.758 177.233 175.510 -0.059 0.000 1.023 28 N CA 0.455 53.464 53.050 -0.067 0.000 0.862 28 N CB 0.263 38.721 38.487 -0.048 0.000 1.003 28 N HN 0.099 nan 8.380 nan 0.000 0.431 29 E N 0.066 120.236 120.200 -0.049 0.000 2.230 29 E HA 0.020 4.370 4.350 0.000 0.000 0.192 29 E C 0.341 176.909 176.600 -0.053 0.000 0.987 29 E CA 0.731 57.105 56.400 -0.044 0.000 0.841 29 E CB 0.109 29.790 29.700 -0.032 0.000 0.783 29 E HN 0.411 nan 8.360 nan 0.000 0.481 30 T N -4.134 110.385 114.554 -0.059 0.000 2.604 30 T HA 0.841 5.191 4.350 0.000 0.000 0.267 30 T C 0.414 175.067 174.700 -0.078 0.000 0.923 30 T CA -0.608 61.452 62.100 -0.068 0.000 1.077 30 T CB 1.420 70.257 68.868 -0.052 0.000 1.392 30 T HN 0.068 nan 8.240 nan 0.000 0.531 31 G N -0.785 107.973 108.800 -0.069 0.000 2.663 31 G HA2 0.670 4.630 3.960 0.000 0.000 0.299 31 G HA3 0.670 4.630 3.960 0.000 0.000 0.299 31 G C -1.902 173.001 174.900 0.005 0.000 1.372 31 G CA -1.063 44.007 45.100 -0.051 0.000 0.781 31 G HN 0.722 nan 8.290 nan 0.000 0.491 32 R N -0.944 119.596 120.500 0.067 0.000 2.744 32 R HA 0.551 4.891 4.340 0.000 0.000 0.279 32 R C -1.169 175.211 176.300 0.134 0.000 0.977 32 R CA -0.806 55.360 56.100 0.109 0.000 0.906 32 R CB 2.737 33.126 30.300 0.148 0.000 1.197 32 R HN 0.310 nan 8.270 nan 0.000 0.463 33 V N 4.641 124.632 119.914 0.127 0.000 2.372 33 V HA 0.074 4.194 4.120 0.000 0.000 0.261 33 V C 1.532 177.686 176.094 0.099 0.000 1.055 33 V CA 0.083 62.462 62.300 0.132 0.000 0.930 33 V CB 0.800 32.715 31.823 0.153 0.000 1.031 33 V HN 0.764 nan 8.190 nan 0.000 0.479 34 L N 3.863 125.147 121.223 0.102 0.000 2.027 34 L HA 0.178 4.518 4.340 0.000 0.000 0.206 34 L C 1.102 177.996 176.870 0.040 0.000 1.074 34 L CA 1.696 56.574 54.840 0.064 0.000 0.745 34 L CB 0.109 42.213 42.059 0.074 0.000 0.898 34 L HN 0.796 nan 8.230 nan 0.000 0.433 35 A N -1.567 121.279 122.820 0.044 0.000 2.606 35 A HA 0.616 4.936 4.320 0.000 0.000 0.293 35 A C -1.678 175.918 177.584 0.020 0.000 1.082 35 A CA -0.365 51.687 52.037 0.024 0.000 0.685 35 A CB 1.996 21.004 19.000 0.013 0.000 1.284 35 A HN -0.173 nan 8.150 nan 0.000 0.408 36 V N 0.304 120.218 119.914 0.000 0.000 2.711 36 V HA 0.875 4.995 4.120 0.000 0.000 0.304 36 V C -0.402 175.675 176.094 -0.029 0.000 1.097 36 V CA 0.792 63.080 62.300 -0.020 0.000 0.906 36 V CB 1.591 33.391 31.823 -0.038 0.000 1.015 36 V HN 2.260 nan 8.190 nan 0.000 0.427 37 G N 3.728 112.506 108.800 -0.036 0.000 2.716 37 G HA2 0.559 4.519 3.960 0.000 0.000 0.299 37 G HA3 0.559 4.519 3.960 0.000 0.000 0.299 37 G C -0.826 174.048 174.900 -0.044 0.000 1.450 37 G CA 0.145 45.223 45.100 -0.037 0.000 0.968 37 G HN 0.970 nan 8.290 nan 0.000 0.566 38 D N 0.124 120.497 120.400 -0.046 0.000 2.981 38 D HA -0.176 4.464 4.640 0.000 0.000 0.223 38 D C 1.674 177.936 176.300 -0.063 0.000 1.151 38 D CA 2.730 56.700 54.000 -0.051 0.000 0.827 38 D CB -1.264 39.506 40.800 -0.050 0.000 1.101 38 D HN 2.205 nan 8.370 nan 0.000 0.426 39 G N -1.135 107.623 108.800 -0.070 0.000 2.205 39 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 39 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 39 G C 0.257 175.097 174.900 -0.100 0.000 0.980 39 G CA 0.335 45.382 45.100 -0.089 0.000 0.632 39 G HN 0.487 nan 8.290 nan 0.000 0.533 40 I N 1.393 121.916 120.570 -0.079 0.000 2.365 40 I HA 0.643 4.813 4.170 0.000 0.000 0.291 40 I C 0.646 176.738 176.117 -0.042 0.000 1.004 40 I CA -0.683 60.578 61.300 -0.064 0.000 1.311 40 I CB 0.908 38.877 38.000 -0.052 0.000 1.401 40 I HN 0.382 nan 8.210 nan 0.000 0.491 41 A N 7.469 130.280 122.820 -0.015 0.000 2.267 41 A HA 0.592 4.912 4.320 0.000 0.000 0.315 41 A C 0.070 177.688 177.584 0.057 0.000 1.297 41 A CA -0.740 51.318 52.037 0.034 0.000 0.865 41 A CB 0.526 19.585 19.000 0.097 0.000 1.165 41 A HN 0.708 nan 8.150 nan 0.000 0.513 42 R N 1.538 122.069 120.500 0.051 0.000 2.234 42 R HA 0.497 4.837 4.340 0.000 0.000 0.324 42 R C -1.128 175.226 176.300 0.089 0.000 1.054 42 R CA -0.123 56.012 56.100 0.058 0.000 0.912 42 R CB 1.356 31.682 30.300 0.044 0.000 1.030 42 R HN 0.436 nan 8.270 nan 0.000 0.455 43 V N 5.409 125.378 119.914 0.092 0.000 2.483 43 V HA 0.238 4.358 4.120 0.000 0.000 0.297 43 V C -0.736 175.430 176.094 0.120 0.000 1.027 43 V CA -0.815 61.549 62.300 0.106 0.000 0.855 43 V CB 1.376 33.242 31.823 0.072 0.000 0.995 43 V HN 0.557 nan 8.190 nan 0.000 0.424 44 F N 5.046 125.004 119.950 0.012 0.000 2.427 44 F HA 0.745 5.272 4.527 0.000 0.000 0.352 44 F C 0.860 176.659 175.800 -0.001 0.000 1.100 44 F CA 1.492 59.495 58.000 0.005 0.000 1.191 44 F CB 1.007 40.010 39.000 0.006 0.000 1.128 44 F HN 0.812 nan 8.300 nan 0.000 0.533 45 G N 4.212 112.542 108.800 -0.783 0.000 2.637 45 G HA2 -0.164 3.796 3.960 0.000 0.000 0.211 45 G HA3 -0.164 3.796 3.960 0.000 0.000 0.211 45 G C -0.167 174.542 174.900 -0.318 0.000 1.213 45 G CA -0.535 44.232 45.100 -0.556 0.000 1.207 45 G HN 0.957 nan 8.290 nan 0.000 0.559 46 L N 1.284 122.395 121.223 -0.188 0.000 4.037 46 L HA -0.214 4.126 4.340 0.000 0.000 0.495 46 L C 1.393 178.190 176.870 -0.121 0.000 1.050 46 L CA 0.533 55.296 54.840 -0.128 0.000 0.670 46 L CB -0.729 41.271 42.059 -0.098 0.000 1.178 46 L HN 0.563 nan 8.230 nan 0.000 0.733 47 N N 0.451 119.078 118.700 -0.122 0.000 2.349 47 N HA -0.004 4.736 4.740 0.000 0.000 0.180 47 N C 0.742 176.213 175.510 -0.064 0.000 1.024 47 N CA 0.684 53.675 53.050 -0.098 0.000 0.869 47 N CB 0.092 38.515 38.487 -0.106 0.000 1.022 47 N HN 0.440 nan 8.380 nan 0.000 0.433 48 N N 1.297 119.962 118.700 -0.058 0.000 3.254 48 N HA 0.210 4.950 4.740 0.000 0.000 0.308 48 N C -0.832 174.656 175.510 -0.036 0.000 1.281 48 N CA 0.171 53.196 53.050 -0.041 0.000 1.212 48 N CB 0.001 38.466 38.487 -0.036 0.000 1.478 48 N HN 0.336 nan 8.380 nan 0.000 0.548 49 I N -0.395 120.155 120.570 -0.034 0.000 2.686 49 I HA 0.224 4.394 4.170 0.000 0.000 0.295 49 I C -0.592 175.515 176.117 -0.016 0.000 1.114 49 I CA -0.829 60.455 61.300 -0.027 0.000 1.038 49 I CB 1.832 39.811 38.000 -0.035 0.000 1.238 49 I HN 0.068 nan 8.210 nan 0.000 0.420 50 Q N 4.119 123.914 119.800 -0.008 0.000 2.373 50 Q HA 0.421 4.761 4.340 0.000 0.000 0.255 50 Q C -0.094 175.910 176.000 0.007 0.000 0.980 50 Q CA -0.463 55.340 55.803 0.001 0.000 0.882 50 Q CB 1.118 29.860 28.738 0.006 0.000 1.249 50 Q HN 0.695 nan 8.270 nan 0.000 0.438 51 A N 2.355 125.181 122.820 0.010 0.000 2.450 51 A HA 0.134 4.454 4.320 0.000 0.000 0.255 51 A C -0.029 177.571 177.584 0.027 0.000 1.096 51 A CA -0.081 51.966 52.037 0.016 0.000 0.778 51 A CB -0.097 18.912 19.000 0.016 0.000 1.031 51 A HN 0.942 nan 8.150 nan 0.000 0.494 52 E N -0.271 119.950 120.200 0.036 0.000 2.513 52 E HA -0.178 4.172 4.350 0.000 0.000 0.257 52 E C 0.081 176.723 176.600 0.069 0.000 1.098 52 E CA 1.176 57.611 56.400 0.058 0.000 0.752 52 E CB -1.288 28.445 29.700 0.055 0.000 1.324 52 E HN 0.848 nan 8.360 nan 0.000 0.403 53 E N 0.240 120.475 120.200 0.057 0.000 2.280 53 E HA 0.464 4.814 4.350 0.000 0.000 0.261 53 E C -0.631 176.020 176.600 0.085 0.000 1.088 53 E CA -0.769 55.664 56.400 0.055 0.000 0.915 53 E CB 0.922 30.638 29.700 0.027 0.000 1.141 53 E HN 0.071 nan 8.360 nan 0.000 0.433 54 L N 2.693 123.963 121.223 0.079 0.000 2.307 54 L HA 0.320 4.660 4.340 0.000 0.000 0.282 54 L C -0.694 176.213 176.870 0.061 0.000 1.051 54 L CA -0.391 54.515 54.840 0.110 0.000 0.804 54 L CB 1.437 43.551 42.059 0.092 0.000 1.197 54 L HN 0.339 nan 8.230 nan 0.000 0.431 55 V N 0.913 120.870 119.914 0.071 0.000 3.126 55 V HA 0.723 4.843 4.120 0.000 0.000 0.314 55 V C -0.808 175.271 176.094 -0.024 0.000 1.138 55 V CA -0.832 61.446 62.300 -0.038 0.000 1.034 55 V CB 1.842 33.568 31.823 -0.160 0.000 1.075 55 V HN 0.819 nan 8.190 nan 0.000 0.442 56 E N 0.277 120.395 120.200 -0.136 0.000 2.272 56 E HA 0.641 4.991 4.350 0.000 0.000 0.269 56 E C -1.906 174.582 176.600 -0.187 0.000 0.877 56 E CA -0.617 55.756 56.400 -0.045 0.000 0.755 56 E CB 2.151 31.852 29.700 0.002 0.000 1.192 56 E HN 0.616 nan 8.360 nan 0.000 0.422 57 F N 0.862 120.835 119.950 0.039 0.000 2.457 57 F HA 0.239 4.766 4.527 0.000 0.000 0.330 57 F C 1.694 177.510 175.800 0.027 0.000 1.069 57 F CA -0.390 57.629 58.000 0.031 0.000 1.009 57 F CB 1.600 40.618 39.000 0.031 0.000 1.276 57 F HN 0.461 nan 8.300 nan 0.000 0.492 58 S N -0.043 115.796 115.700 0.231 0.000 2.387 58 S HA -0.195 4.275 4.470 0.000 0.000 0.230 58 S C 1.983 176.650 174.600 0.111 0.000 1.035 58 S CA 1.624 59.902 58.200 0.130 0.000 1.014 58 S CB -0.448 62.819 63.200 0.111 0.000 0.836 58 S HN 0.738 nan 8.310 nan 0.000 0.466 59 S N 0.746 116.524 115.700 0.130 0.000 2.354 59 S HA 0.292 4.762 4.470 0.000 0.000 0.200 59 S C 1.649 176.303 174.600 0.090 0.000 1.055 59 S CA 0.893 59.145 58.200 0.087 0.000 1.077 59 S CB -0.741 62.495 63.200 0.060 0.000 0.992 59 S HN 0.540 nan 8.310 nan 0.000 0.423 60 G N -0.283 108.581 108.800 0.107 0.000 3.894 60 G HA2 0.279 4.239 3.960 0.000 0.000 0.179 60 G HA3 0.279 4.239 3.960 0.000 0.000 0.179 60 G C -0.222 174.754 174.900 0.128 0.000 1.083 60 G CA 0.244 45.405 45.100 0.102 0.000 0.841 60 G HN 0.566 nan 8.290 nan 0.000 0.598 61 V N 1.034 121.031 119.914 0.139 0.000 2.881 61 V HA 0.632 4.752 4.120 0.000 0.000 0.303 61 V C -0.358 175.923 176.094 0.312 0.000 1.070 61 V CA -0.001 62.384 62.300 0.143 0.000 1.074 61 V CB 1.430 33.258 31.823 0.009 0.000 1.012 61 V HN 0.226 nan 8.190 nan 0.000 0.482 62 K N 3.531 124.122 120.400 0.318 0.000 2.316 62 K HA 0.748 5.068 4.320 0.000 0.000 0.251 62 K C -0.040 176.862 176.600 0.502 0.000 0.934 62 K CA -0.177 56.368 56.287 0.430 0.000 0.802 62 K CB 2.028 34.721 32.500 0.321 0.000 1.171 62 K HN 0.888 nan 8.250 nan 0.000 0.426 63 G N 1.030 110.142 108.800 0.521 0.000 3.108 63 G HA2 0.739 4.699 3.960 0.000 0.000 0.268 63 G HA3 0.739 4.699 3.960 0.000 0.000 0.268 63 G C -1.479 173.554 174.900 0.223 0.000 1.361 63 G CA -0.674 44.597 45.100 0.285 0.000 1.047 63 G HN 0.509 nan 8.290 nan 0.000 0.540 64 M N 0.287 119.896 119.600 0.015 0.000 2.277 64 M HA 0.614 5.094 4.480 0.000 0.000 0.282 64 M C -0.945 175.370 176.300 0.025 0.000 1.074 64 M CA -0.855 54.499 55.300 0.089 0.000 0.954 64 M CB 2.048 34.747 32.600 0.166 0.000 1.672 64 M HN 0.706 nan 8.290 nan 0.000 0.471 65 A N 4.537 127.382 122.820 0.042 0.000 2.545 65 A HA 0.300 4.620 4.320 0.000 0.000 0.297 65 A C 0.404 177.998 177.584 0.016 0.000 1.340 65 A CA -0.344 51.705 52.037 0.019 0.000 1.016 65 A CB -0.298 18.709 19.000 0.011 0.000 1.122 65 A HN 0.969 nan 8.150 nan 0.000 0.537 66 L N 2.878 124.101 121.223 -0.001 0.000 2.049 66 L HA 0.077 4.417 4.340 0.000 0.000 0.203 66 L C 0.910 177.782 176.870 0.003 0.000 1.074 66 L CA 1.618 56.457 54.840 -0.002 0.000 0.749 66 L CB -0.123 41.918 42.059 -0.031 0.000 0.907 66 L HN 0.839 nan 8.230 nan 0.000 0.439 67 N N -0.043 118.656 118.700 -0.003 0.000 2.491 67 N HA 0.310 5.050 4.740 0.000 0.000 0.274 67 N C -1.409 174.101 175.510 0.001 0.000 1.023 67 N CA -0.557 52.494 53.050 0.001 0.000 0.902 67 N CB 1.117 39.603 38.487 -0.002 0.000 1.267 67 N HN 0.069 nan 8.380 nan 0.000 0.503 68 L N 1.536 122.759 121.223 0.001 0.000 2.312 68 L HA 0.292 4.632 4.340 0.000 0.000 0.287 68 L C 0.731 177.600 176.870 -0.001 0.000 1.091 68 L CA -0.293 54.544 54.840 -0.004 0.000 0.846 68 L CB 0.031 42.085 42.059 -0.009 0.000 1.219 68 L HN 0.501 nan 8.230 nan 0.000 0.439 69 E N 4.475 124.677 120.200 0.004 0.000 2.351 69 E HA 0.306 4.656 4.350 0.000 0.000 0.255 69 E C -2.123 174.483 176.600 0.010 0.000 1.188 69 E CA -1.774 54.632 56.400 0.010 0.000 0.940 69 E CB 0.736 30.447 29.700 0.017 0.000 1.094 69 E HN 0.337 nan 8.360 nan 0.000 0.474 70 P HA 0.008 nan 4.420 nan 0.000 0.271 70 P C 0.499 177.825 177.300 0.043 0.000 1.233 70 P CA 0.660 63.772 63.100 0.021 0.000 0.764 70 P CB 0.642 32.356 31.700 0.023 0.000 0.825 71 G N 3.916 112.736 108.800 0.033 0.000 5.045 71 G HA2 -0.253 3.707 3.960 0.000 0.000 0.229 71 G HA3 -0.253 3.707 3.960 0.000 0.000 0.229 71 G C 0.069 175.005 174.900 0.059 0.000 1.440 71 G CA 0.362 45.511 45.100 0.081 0.000 0.936 71 G HN 0.785 nan 8.290 nan 0.000 0.690 72 Q N 0.404 120.274 119.800 0.117 0.000 2.260 72 Q HA 0.734 5.074 4.340 0.000 0.000 0.238 72 Q C -0.663 175.358 176.000 0.036 0.000 0.948 72 Q CA -0.808 55.060 55.803 0.108 0.000 0.895 72 Q CB 2.466 31.279 28.738 0.125 0.000 1.218 72 Q HN 0.574 nan 8.270 nan 0.000 0.470 73 V N 1.060 120.992 119.914 0.029 0.000 2.588 73 V HA 0.585 4.705 4.120 0.000 0.000 0.304 73 V C 0.097 176.204 176.094 0.022 0.000 1.042 73 V CA -0.565 61.742 62.300 0.011 0.000 0.877 73 V CB 1.839 33.655 31.823 -0.011 0.000 0.996 73 V HN 0.918 nan 8.190 nan 0.000 0.425 74 G N 4.752 113.559 108.800 0.013 0.000 2.353 74 G HA2 0.673 4.633 3.960 0.000 0.000 0.284 74 G HA3 0.673 4.633 3.960 0.000 0.000 0.284 74 G C -0.841 174.060 174.900 0.003 0.000 1.172 74 G CA -0.213 44.891 45.100 0.007 0.000 0.854 74 G HN 0.588 nan 8.290 nan 0.000 0.485 75 I N 1.982 122.557 120.570 0.007 0.000 2.499 75 I HA 0.210 4.380 4.170 0.000 0.000 0.288 75 I C -0.337 175.751 176.117 -0.048 0.000 1.048 75 I CA -0.966 60.339 61.300 0.007 0.000 1.062 75 I CB 2.582 40.636 38.000 0.089 0.000 1.238 75 I HN 0.161 nan 8.210 nan 0.000 0.426 76 V N 6.682 126.517 119.914 -0.131 0.000 2.509 76 V HA 0.354 4.474 4.120 0.000 0.000 0.284 76 V C 0.069 175.943 176.094 -0.368 0.000 1.047 76 V CA -0.588 61.566 62.300 -0.242 0.000 0.952 76 V CB 1.317 32.956 31.823 -0.306 0.000 0.988 76 V HN 0.450 nan 8.190 nan 0.000 0.469 77 L N 4.743 125.786 121.223 -0.301 0.000 2.264 77 L HA 0.444 4.784 4.340 0.000 0.000 0.289 77 L C -0.524 176.192 176.870 -0.257 0.000 1.044 77 L CA -0.209 54.476 54.840 -0.258 0.000 0.807 77 L CB 0.764 42.708 42.059 -0.192 0.000 1.192 77 L HN 0.529 nan 8.230 nan 0.000 0.425 78 F N 3.197 123.186 119.950 0.065 0.000 2.605 78 F HA 0.551 5.078 4.527 0.000 0.000 0.352 78 F C 1.079 176.906 175.800 0.045 0.000 1.236 78 F CA -0.270 57.774 58.000 0.074 0.000 1.267 78 F CB -0.100 38.960 39.000 0.100 0.000 1.632 78 F HN 0.568 nan 8.300 nan 0.000 0.639 79 G N -0.148 108.736 108.800 0.140 0.000 2.369 79 G HA2 0.127 4.087 3.960 0.000 0.000 0.295 79 G HA3 0.127 4.087 3.960 0.000 0.000 0.295 79 G C -1.073 173.832 174.900 0.008 0.000 1.298 79 G CA -0.996 44.150 45.100 0.076 0.000 0.940 79 G HN 0.337 nan 8.290 nan 0.000 0.536 80 S N -0.882 114.816 115.700 -0.005 0.000 2.579 80 S HA 0.308 4.778 4.470 0.000 0.000 0.275 80 S C 1.114 175.673 174.600 -0.068 0.000 1.345 80 S CA 0.586 58.770 58.200 -0.027 0.000 1.031 80 S CB 0.751 63.941 63.200 -0.016 0.000 0.892 80 S HN 0.464 nan 8.310 nan 0.000 0.529 81 D N 2.074 122.434 120.400 -0.067 0.000 2.178 81 D HA -0.074 4.566 4.640 0.000 0.000 0.202 81 D C 1.992 178.238 176.300 -0.090 0.000 0.974 81 D CA 0.716 54.662 54.000 -0.090 0.000 0.841 81 D CB -0.153 40.607 40.800 -0.067 0.000 0.953 81 D HN 0.617 nan 8.370 nan 0.000 0.478 82 R N 0.580 121.044 120.500 -0.061 0.000 2.133 82 R HA -0.125 4.215 4.340 0.000 0.000 0.247 82 R C 1.549 177.814 176.300 -0.057 0.000 1.151 82 R CA 0.901 56.972 56.100 -0.048 0.000 0.971 82 R CB -0.218 30.064 30.300 -0.029 0.000 0.866 82 R HN 0.180 nan 8.270 nan 0.000 0.447 83 L N 1.038 122.213 121.223 -0.079 0.000 2.715 83 L HA 0.186 4.526 4.340 0.000 0.000 0.238 83 L C -0.695 176.086 176.870 -0.148 0.000 1.212 83 L CA -0.296 54.495 54.840 -0.082 0.000 1.017 83 L CB 0.784 42.805 42.059 -0.063 0.000 1.269 83 L HN -0.086 nan 8.230 nan 0.000 0.452 84 V N -0.080 119.738 119.914 -0.160 0.000 2.612 84 V HA 0.349 4.470 4.120 0.000 0.000 0.301 84 V C -0.253 175.799 176.094 -0.070 0.000 1.059 84 V CA -0.830 61.361 62.300 -0.181 0.000 0.886 84 V CB 2.432 34.029 31.823 -0.377 0.000 1.007 84 V HN 0.157 nan 8.190 nan 0.000 0.426 85 K N 2.081 122.477 120.400 -0.007 0.000 2.281 85 K HA 0.488 4.808 4.320 0.000 0.000 0.242 85 K C -0.282 176.340 176.600 0.038 0.000 0.971 85 K CA -0.871 55.423 56.287 0.011 0.000 0.834 85 K CB 2.501 35.012 32.500 0.018 0.000 1.181 85 K HN 0.764 nan 8.250 nan 0.000 0.435 86 E N 0.666 120.883 120.200 0.029 0.000 2.238 86 E HA 0.049 4.399 4.350 0.000 0.000 0.264 86 E C 0.115 176.743 176.600 0.047 0.000 1.136 86 E CA 0.426 56.848 56.400 0.038 0.000 0.929 86 E CB -0.287 29.425 29.700 0.021 0.000 1.010 86 E HN 0.818 nan 8.360 nan 0.000 0.440 87 G N 3.931 112.773 108.800 0.069 0.000 2.148 87 G HA2 -0.199 3.761 3.960 0.000 0.000 0.157 87 G HA3 -0.199 3.761 3.960 0.000 0.000 0.157 87 G C -0.188 174.757 174.900 0.076 0.000 1.012 87 G CA -0.225 44.916 45.100 0.068 0.000 0.677 87 G HN 0.568 nan 8.290 nan 0.000 0.506 88 E N -0.591 119.670 120.200 0.101 0.000 2.318 88 E HA 0.586 4.936 4.350 0.000 0.000 0.265 88 E C -0.031 176.620 176.600 0.086 0.000 1.069 88 E CA -0.903 55.561 56.400 0.106 0.000 0.893 88 E CB 1.606 31.399 29.700 0.155 0.000 1.076 88 E HN 0.133 nan 8.360 nan 0.000 0.414 89 L N 2.362 123.617 121.223 0.053 0.000 2.360 89 L HA 0.118 4.458 4.340 0.000 0.000 0.276 89 L C -1.101 175.732 176.870 -0.061 0.000 1.121 89 L CA -0.023 54.819 54.840 0.004 0.000 0.845 89 L CB 0.882 42.942 42.059 0.003 0.000 1.143 89 L HN 0.232 nan 8.230 nan 0.000 0.452 90 V N 5.098 124.925 119.914 -0.146 0.000 2.313 90 V HA 0.396 4.516 4.120 0.000 0.000 0.278 90 V C -0.101 175.849 176.094 -0.241 0.000 1.017 90 V CA -0.915 61.175 62.300 -0.351 0.000 0.823 90 V CB 0.934 32.437 31.823 -0.535 0.000 1.010 90 V HN 0.628 nan 8.190 nan 0.000 0.443 91 K N 4.262 124.540 120.400 -0.204 0.000 2.183 91 K HA 0.543 4.863 4.320 0.000 0.000 0.274 91 K C 0.204 176.741 176.600 -0.106 0.000 1.009 91 K CA -0.606 55.611 56.287 -0.117 0.000 0.888 91 K CB 1.587 34.045 32.500 -0.070 0.000 1.078 91 K HN 0.548 nan 8.250 nan 0.000 0.459 92 R N 0.629 121.083 120.500 -0.077 0.000 2.784 92 R HA 0.007 4.347 4.340 0.000 0.000 0.266 92 R C 0.553 176.834 176.300 -0.032 0.000 1.044 92 R CA 0.386 56.454 56.100 -0.053 0.000 1.151 92 R CB 0.411 30.686 30.300 -0.042 0.000 1.037 92 R HN 0.692 nan 8.270 nan 0.000 0.478 93 T N -0.736 113.808 114.554 -0.016 0.000 3.000 93 T HA 0.185 4.535 4.350 0.000 0.000 0.248 93 T C 1.172 175.870 174.700 -0.003 0.000 1.034 93 T CA 0.437 62.534 62.100 -0.004 0.000 1.060 93 T CB 0.734 69.607 68.868 0.009 0.000 0.983 93 T HN 0.884 nan 8.240 nan 0.000 0.482 94 G N 2.380 111.177 108.800 -0.003 0.000 2.376 94 G HA2 -0.177 3.783 3.960 0.000 0.000 0.208 94 G HA3 -0.177 3.783 3.960 0.000 0.000 0.208 94 G C -0.049 174.852 174.900 0.002 0.000 1.032 94 G CA -0.119 44.979 45.100 -0.003 0.000 0.641 94 G HN 0.657 nan 8.290 nan 0.000 0.503 95 N N 0.538 119.243 118.700 0.008 0.000 2.405 95 N HA 0.629 5.369 4.740 0.000 0.000 0.285 95 N C -0.201 175.321 175.510 0.019 0.000 1.262 95 N CA -1.098 51.959 53.050 0.011 0.000 0.773 95 N CB 1.866 40.359 38.487 0.010 0.000 1.490 95 N HN 0.016 nan 8.380 nan 0.000 0.486 96 I N 1.113 121.695 120.570 0.021 0.000 2.872 96 I HA -0.056 4.114 4.170 0.000 0.000 0.291 96 I C 0.988 177.120 176.117 0.026 0.000 1.216 96 I CA -0.290 61.027 61.300 0.028 0.000 1.424 96 I CB 0.036 38.050 38.000 0.024 0.000 1.351 96 I HN 0.323 nan 8.210 nan 0.000 0.592 97 V N 5.858 125.794 119.914 0.037 0.000 2.555 97 V HA -0.108 4.012 4.120 0.000 0.000 0.299 97 V C 0.202 176.294 176.094 -0.004 0.000 1.012 97 V CA 0.243 62.554 62.300 0.018 0.000 1.180 97 V CB -0.966 30.873 31.823 0.027 0.000 0.887 97 V HN 0.919 nan 8.190 nan 0.000 0.476 98 D N 4.001 124.394 120.400 -0.012 0.000 2.533 98 D HA 0.784 5.424 4.640 0.000 0.000 0.247 98 D C -0.573 175.716 176.300 -0.019 0.000 1.056 98 D CA -0.733 53.263 54.000 -0.008 0.000 1.054 98 D CB 2.117 42.919 40.800 0.004 0.000 1.400 98 D HN 0.477 nan 8.370 nan 0.000 0.533 99 V N -4.891 115.018 119.914 -0.007 0.000 2.971 99 V HA 0.673 4.793 4.120 0.000 0.000 0.309 99 V C -2.919 173.171 176.094 -0.007 0.000 1.130 99 V CA -2.429 59.863 62.300 -0.012 0.000 0.964 99 V CB 1.610 33.428 31.823 -0.008 0.000 1.029 99 V HN 0.428 nan 8.190 nan 0.000 0.427 100 P HA 0.331 nan 4.420 nan 0.000 0.264 100 P C -0.210 177.065 177.300 -0.042 0.000 1.193 100 P CA 0.334 63.413 63.100 -0.034 0.000 0.763 100 P CB 0.855 32.531 31.700 -0.040 0.000 0.810 101 V N 0.508 120.379 119.914 -0.071 0.000 3.105 101 V HA 1.004 5.124 4.120 0.000 0.000 0.311 101 V C 0.129 176.005 176.094 -0.363 0.000 1.282 101 V CA -0.398 61.828 62.300 -0.123 0.000 1.065 101 V CB 1.031 32.861 31.823 0.013 0.000 1.136 101 V HN 0.887 nan 8.190 nan 0.000 0.469 102 G N -0.177 108.125 108.800 -0.830 0.000 2.707 102 G HA2 -0.010 3.950 3.960 0.000 0.000 0.686 102 G HA3 -0.010 3.950 3.960 0.000 0.000 0.686 102 G C -2.125 171.972 174.900 -1.337 0.000 1.315 102 G CA -0.089 44.041 45.100 -1.616 0.000 0.832 102 G HN 0.953 nan 8.290 nan 0.000 0.573 103 P HA 0.116 nan 4.420 nan 0.000 0.242 103 P C 1.297 178.338 177.300 -0.432 0.000 1.197 103 P CA 1.369 63.926 63.100 -0.904 0.000 0.765 103 P CB -0.018 31.205 31.700 -0.795 0.000 0.936 104 G N -0.301 108.267 108.800 -0.387 0.000 3.440 104 G HA2 0.163 4.123 3.960 0.000 0.000 0.263 104 G HA3 0.163 4.123 3.960 0.000 0.000 0.263 104 G C 0.648 175.457 174.900 -0.151 0.000 1.236 104 G CA -0.052 44.920 45.100 -0.214 0.000 0.927 104 G HN 0.163 nan 8.290 nan 0.000 0.530 105 L N -0.150 120.988 121.223 -0.141 0.000 2.808 105 L HA 0.416 4.756 4.340 0.000 0.000 0.246 105 L C 0.343 177.202 176.870 -0.017 0.000 1.153 105 L CA -0.081 54.719 54.840 -0.066 0.000 0.956 105 L CB 0.381 42.411 42.059 -0.048 0.000 1.270 105 L HN 0.020 nan 8.230 nan 0.000 0.528 106 L N 0.731 121.946 121.223 -0.013 0.000 2.410 106 L HA 0.386 4.726 4.340 0.000 0.000 0.273 106 L C 1.410 178.290 176.870 0.016 0.000 1.144 106 L CA 0.744 55.605 54.840 0.035 0.000 0.863 106 L CB 0.101 42.201 42.059 0.068 0.000 1.140 106 L HN 0.347 nan 8.230 nan 0.000 0.463 107 G N 2.246 111.053 108.800 0.012 0.000 2.160 107 G HA2 -0.230 3.730 3.960 0.000 0.000 0.251 107 G HA3 -0.230 3.730 3.960 0.000 0.000 0.251 107 G C 0.374 175.265 174.900 -0.015 0.000 1.008 107 G CA -0.239 44.853 45.100 -0.013 0.000 0.724 107 G HN 0.409 nan 8.290 nan 0.000 0.514 108 R N -0.640 119.855 120.500 -0.008 0.000 2.711 108 R HA 0.678 5.018 4.340 0.000 0.000 0.284 108 R C -0.148 176.151 176.300 -0.001 0.000 0.968 108 R CA -0.816 55.278 56.100 -0.009 0.000 0.924 108 R CB 1.923 32.215 30.300 -0.014 0.000 1.162 108 R HN 0.232 nan 8.270 nan 0.000 0.465 109 V N 2.756 122.671 119.914 0.000 0.000 2.398 109 V HA 0.562 4.682 4.120 0.000 0.000 0.286 109 V C 0.252 176.351 176.094 0.009 0.000 1.026 109 V CA -0.824 61.482 62.300 0.011 0.000 0.868 109 V CB 1.482 33.312 31.823 0.012 0.000 0.982 109 V HN 0.587 nan 8.190 nan 0.000 0.443 110 V N 0.992 120.914 119.914 0.013 0.000 3.078 110 V HA 0.819 4.939 4.120 0.000 0.000 0.311 110 V C -0.561 175.540 176.094 0.011 0.000 1.138 110 V CA -0.953 61.352 62.300 0.007 0.000 1.007 110 V CB 2.017 33.839 31.823 -0.001 0.000 1.045 110 V HN 0.835 nan 8.190 nan 0.000 0.432 111 D N 2.293 122.696 120.400 0.006 0.000 2.478 111 D HA 0.631 5.271 4.640 0.000 0.000 0.274 111 D C 1.292 177.587 176.300 -0.008 0.000 1.234 111 D CA 0.084 54.089 54.000 0.007 0.000 1.069 111 D CB 0.902 41.709 40.800 0.013 0.000 1.113 111 D HN 0.777 nan 8.370 nan 0.000 0.571 112 A N -0.702 122.110 122.820 -0.014 0.000 1.902 112 A HA -0.074 4.246 4.320 0.000 0.000 0.217 112 A C 2.216 179.749 177.584 -0.085 0.000 1.181 112 A CA 1.086 53.098 52.037 -0.041 0.000 0.623 112 A CB -1.071 17.907 19.000 -0.036 0.000 0.818 112 A HN 0.543 nan 8.150 nan 0.000 0.443 113 L N -1.642 119.520 121.223 -0.102 0.000 2.552 113 L HA 0.181 4.521 4.340 0.000 0.000 0.227 113 L C 1.795 178.625 176.870 -0.066 0.000 1.146 113 L CA 0.641 55.407 54.840 -0.124 0.000 0.858 113 L CB -0.114 41.867 42.059 -0.131 0.000 0.969 113 L HN 0.604 nan 8.230 nan 0.000 0.451 114 G N -1.119 107.656 108.800 -0.042 0.000 2.218 114 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 114 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 114 G C 0.070 174.959 174.900 -0.019 0.000 0.994 114 G CA -0.453 44.631 45.100 -0.027 0.000 0.637 114 G HN 0.305 nan 8.290 nan 0.000 0.505 115 N N 2.905 121.596 118.700 -0.015 0.000 2.454 115 N HA 0.363 5.103 4.740 0.000 0.000 0.260 115 N C -2.273 173.235 175.510 -0.003 0.000 1.218 115 N CA -0.732 52.314 53.050 -0.006 0.000 0.904 115 N CB 0.891 39.379 38.487 0.001 0.000 1.065 115 N HN 0.276 nan 8.380 nan 0.000 0.462 116 P HA 0.093 nan 4.420 nan 0.000 0.271 116 P C 0.490 177.791 177.300 0.002 0.000 1.220 116 P CA -0.028 63.070 63.100 -0.003 0.000 0.768 116 P CB 0.504 32.199 31.700 -0.007 0.000 0.848 117 I N -0.173 120.400 120.570 0.005 0.000 4.082 117 I HA 0.170 4.340 4.170 0.000 0.000 0.337 117 I C 0.618 176.738 176.117 0.006 0.000 1.352 117 I CA -0.053 61.252 61.300 0.008 0.000 1.097 117 I CB -0.181 37.827 38.000 0.014 0.000 1.048 117 I HN 0.052 nan 8.210 nan 0.000 0.393 118 D N 1.217 121.618 120.400 0.001 0.000 2.340 118 D HA 0.132 4.772 4.640 0.000 0.000 0.220 118 D C 1.762 178.060 176.300 -0.004 0.000 1.039 118 D CA 0.620 54.618 54.000 -0.003 0.000 0.866 118 D CB -0.047 40.749 40.800 -0.007 0.000 0.913 118 D HN 0.389 nan 8.370 nan 0.000 0.523 119 G N 0.742 109.540 108.800 -0.002 0.000 2.203 119 G HA2 -0.381 3.579 3.960 0.000 0.000 0.263 119 G HA3 -0.381 3.579 3.960 0.000 0.000 0.263 119 G C 0.447 175.344 174.900 -0.005 0.000 1.012 119 G CA 0.384 45.483 45.100 -0.002 0.000 0.749 119 G HN 0.463 nan 8.290 nan 0.000 0.512 120 K N 0.598 120.993 120.400 -0.008 0.000 2.994 120 K HA 0.479 4.799 4.320 0.000 0.000 0.231 120 K C 1.257 177.850 176.600 -0.011 0.000 1.174 120 K CA 0.312 56.593 56.287 -0.010 0.000 1.221 120 K CB 0.024 32.517 32.500 -0.012 0.000 1.166 120 K HN 1.333 nan 8.250 nan 0.000 0.453 121 G N 1.843 110.638 108.800 -0.009 0.000 2.685 121 G HA2 -0.196 3.764 3.960 0.000 0.000 0.387 121 G HA3 -0.196 3.764 3.960 0.000 0.000 0.387 121 G C -2.781 172.112 174.900 -0.013 0.000 1.324 121 G CA -1.286 43.807 45.100 -0.010 0.000 0.878 121 G HN 0.137 nan 8.290 nan 0.000 0.527 122 P HA 0.540 nan 4.420 nan 0.000 0.274 122 P C 0.051 177.336 177.300 -0.025 0.000 1.256 122 P CA -0.631 62.458 63.100 -0.018 0.000 0.795 122 P CB 0.416 32.106 31.700 -0.018 0.000 1.038 123 I N 1.269 121.821 120.570 -0.029 0.000 2.315 123 I HA 0.117 4.287 4.170 0.000 0.000 0.291 123 I C 0.317 176.402 176.117 -0.054 0.000 1.006 123 I CA -0.554 60.722 61.300 -0.041 0.000 1.265 123 I CB 0.262 38.238 38.000 -0.040 0.000 1.387 123 I HN 0.334 nan 8.210 nan 0.000 0.475 124 D N 6.311 126.670 120.400 -0.067 0.000 2.359 124 D HA 0.361 5.001 4.640 0.000 0.000 0.250 124 D C -0.070 176.159 176.300 -0.119 0.000 1.264 124 D CA 0.017 53.968 54.000 -0.082 0.000 0.911 124 D CB 0.551 41.300 40.800 -0.084 0.000 1.056 124 D HN 0.620 nan 8.370 nan 0.000 0.499 125 A N 3.029 125.788 122.820 -0.103 0.000 2.305 125 A HA 0.639 4.959 4.320 0.000 0.000 0.322 125 A C 0.723 178.236 177.584 -0.117 0.000 1.187 125 A CA -0.293 51.669 52.037 -0.124 0.000 0.825 125 A CB 1.476 20.428 19.000 -0.079 0.000 1.164 125 A HN 0.611 nan 8.150 nan 0.000 0.498 126 A N 1.553 124.276 122.820 -0.163 0.000 2.345 126 A HA 0.578 4.898 4.320 0.000 0.000 0.225 126 A C 0.937 178.531 177.584 0.017 0.000 1.243 126 A CA 0.868 52.857 52.037 -0.080 0.000 0.875 126 A CB -0.499 18.434 19.000 -0.112 0.000 0.929 126 A HN 2.248 nan 8.150 nan 0.000 0.502 127 G N -0.871 107.929 108.800 0.000 0.000 2.313 127 G HA2 0.462 4.422 3.960 0.000 0.000 0.296 127 G HA3 0.462 4.422 3.960 0.000 0.000 0.296 127 G C -1.548 173.365 174.900 0.021 0.000 1.356 127 G CA -1.049 44.073 45.100 0.037 0.000 0.833 127 G HN 0.149 nan 8.290 nan 0.000 0.552 128 R N 0.393 120.911 120.500 0.030 0.000 2.473 128 R HA 0.589 4.930 4.340 0.000 0.000 0.303 128 R C -0.847 175.474 176.300 0.034 0.000 1.002 128 R CA -0.579 55.535 56.100 0.022 0.000 0.884 128 R CB 1.895 32.200 30.300 0.010 0.000 1.173 128 R HN 0.429 nan 8.270 nan 0.000 0.464 129 S N 2.466 118.192 115.700 0.043 0.000 2.508 129 S HA 0.394 4.864 4.470 0.000 0.000 0.284 129 S C 0.118 174.739 174.600 0.035 0.000 1.192 129 S CA -0.764 57.466 58.200 0.049 0.000 1.070 129 S CB 1.510 64.755 63.200 0.074 0.000 1.004 129 S HN 0.370 nan 8.310 nan 0.000 0.493 130 R N 1.093 121.611 120.500 0.031 0.000 2.490 130 R HA 0.322 4.662 4.340 0.000 0.000 0.280 130 R C 1.192 177.508 176.300 0.026 0.000 1.077 130 R CA -0.123 55.990 56.100 0.021 0.000 1.065 130 R CB 0.332 30.643 30.300 0.018 0.000 1.003 130 R HN 0.781 nan 8.270 nan 0.000 0.470 131 A N 2.736 125.564 122.820 0.013 0.000 2.066 131 A HA -0.065 4.255 4.320 0.000 0.000 0.218 131 A C 0.356 177.947 177.584 0.011 0.000 1.157 131 A CA 1.009 53.062 52.037 0.026 0.000 0.670 131 A CB 0.240 19.240 19.000 -0.001 0.000 0.804 131 A HN 0.520 nan 8.150 nan 0.000 0.453 132 Q N 0.882 120.659 119.800 -0.037 0.000 2.509 132 Q HA 0.436 4.776 4.340 0.000 0.000 0.230 132 Q C -1.088 174.908 176.000 -0.006 0.000 1.089 132 Q CA -0.019 55.740 55.803 -0.074 0.000 0.901 132 Q CB 1.046 29.714 28.738 -0.115 0.000 1.208 132 Q HN 0.236 nan 8.270 nan 0.000 0.529 133 V N 1.072 121.003 119.914 0.028 0.000 2.769 133 V HA 0.424 4.544 4.120 0.000 0.000 0.312 133 V C 0.297 176.418 176.094 0.046 0.000 1.058 133 V CA -1.144 61.180 62.300 0.040 0.000 0.952 133 V CB 2.239 34.093 31.823 0.051 0.000 1.019 133 V HN 0.474 nan 8.190 nan 0.000 0.445 134 K N 1.964 122.392 120.400 0.045 0.000 2.298 134 K HA 0.566 4.886 4.320 0.000 0.000 0.280 134 K C 0.244 176.874 176.600 0.050 0.000 1.032 134 K CA -0.165 56.153 56.287 0.053 0.000 0.958 134 K CB 0.909 33.438 32.500 0.048 0.000 0.978 134 K HN 0.964 nan 8.250 nan 0.000 0.472 135 A N 5.528 128.381 122.820 0.055 0.000 2.445 135 A HA 0.243 4.563 4.320 0.000 0.000 0.242 135 A C -2.102 175.507 177.584 0.041 0.000 1.075 135 A CA -1.179 50.887 52.037 0.047 0.000 0.777 135 A CB -0.351 18.678 19.000 0.048 0.000 1.013 135 A HN 0.620 nan 8.150 nan 0.000 0.493 136 P HA 0.117 nan 4.420 nan 0.000 0.263 136 P C 0.637 177.955 177.300 0.031 0.000 1.195 136 P CA 0.541 63.659 63.100 0.030 0.000 0.762 136 P CB 0.294 32.010 31.700 0.026 0.000 0.799 137 G N 2.459 111.276 108.800 0.029 0.000 2.583 137 G HA2 0.133 4.093 3.960 0.000 0.000 0.275 137 G HA3 0.133 4.093 3.960 0.000 0.000 0.275 137 G C 1.221 176.137 174.900 0.027 0.000 1.342 137 G CA -0.453 44.665 45.100 0.029 0.000 1.030 137 G HN 0.529 nan 8.290 nan 0.000 0.520 138 I N -2.313 118.273 120.570 0.026 0.000 2.530 138 I HA -0.047 4.123 4.170 0.000 0.000 0.257 138 I C 2.171 178.300 176.117 0.021 0.000 1.179 138 I CA 1.063 62.377 61.300 0.024 0.000 1.440 138 I CB -0.384 37.629 38.000 0.023 0.000 1.087 138 I HN 0.262 nan 8.210 nan 0.000 0.440 139 L N 1.445 122.679 121.223 0.019 0.000 2.200 139 L HA 0.209 4.549 4.340 0.000 0.000 0.200 139 L C -0.689 176.191 176.870 0.017 0.000 1.072 139 L CA 1.104 55.954 54.840 0.017 0.000 0.787 139 L CB -1.160 40.908 42.059 0.014 0.000 0.957 139 L HN 0.131 nan 8.230 nan 0.000 0.459 140 P HA -0.035 nan 4.420 nan 0.000 0.259 140 P C -0.155 177.156 177.300 0.019 0.000 1.307 140 P CA 0.530 63.639 63.100 0.016 0.000 0.768 140 P CB -0.089 31.619 31.700 0.014 0.000 1.199 141 R N -0.029 120.484 120.500 0.021 0.000 2.782 141 R HA 0.692 5.032 4.340 0.000 0.000 0.258 141 R C 0.190 176.507 176.300 0.028 0.000 1.055 141 R CA -0.727 55.388 56.100 0.024 0.000 1.065 141 R CB 1.752 32.066 30.300 0.023 0.000 1.172 141 R HN -0.090 nan 8.270 nan 0.000 0.510 142 R N 0.038 120.557 120.500 0.032 0.000 2.566 142 R HA 0.180 4.520 4.340 0.000 0.000 0.271 142 R C -1.085 175.242 176.300 0.044 0.000 1.071 142 R CA -0.428 55.699 56.100 0.045 0.000 0.915 142 R CB 1.737 32.078 30.300 0.067 0.000 1.228 142 R HN 0.886 nan 8.270 nan 0.000 0.449 143 S N 2.043 117.773 115.700 0.050 0.000 2.568 143 S HA 0.157 4.627 4.470 0.000 0.000 0.282 143 S C 0.777 175.411 174.600 0.056 0.000 1.338 143 S CA -0.675 57.551 58.200 0.042 0.000 1.045 143 S CB 0.855 64.079 63.200 0.040 0.000 0.873 143 S HN 0.520 nan 8.310 nan 0.000 0.516 144 V N 1.604 121.522 119.914 0.006 0.000 2.763 144 V HA 0.261 4.381 4.120 0.000 0.000 0.306 144 V C 1.119 177.216 176.094 0.006 0.000 1.059 144 V CA 0.544 62.809 62.300 -0.058 0.000 1.138 144 V CB -0.214 31.563 31.823 -0.076 0.000 0.940 144 V HN 1.216 nan 8.190 nan 0.000 0.489 145 H N 0.287 119.319 119.070 -0.063 0.000 3.854 145 H HA 0.422 4.978 4.556 0.000 0.000 0.264 145 H C 0.046 175.325 175.328 -0.082 0.000 1.170 145 H CA -0.280 55.734 56.048 -0.057 0.000 1.167 145 H CB 0.446 30.184 29.762 -0.040 0.000 1.558 145 H HN 0.685 nan 8.280 nan 0.000 0.751 146 E N 3.554 123.522 120.200 -0.387 0.000 2.242 146 E HA 0.366 4.716 4.350 0.000 0.000 0.275 146 E C -2.710 173.737 176.600 -0.255 0.000 1.002 146 E CA -2.026 54.188 56.400 -0.310 0.000 0.841 146 E CB 2.093 31.509 29.700 -0.474 0.000 1.109 146 E HN 0.207 nan 8.360 nan 0.000 0.394 147 P HA 0.129 nan 4.420 nan 0.000 0.300 147 P C -0.800 176.330 177.300 -0.283 0.000 1.326 147 P CA -0.573 62.406 63.100 -0.203 0.000 0.844 147 P CB 1.092 32.706 31.700 -0.143 0.000 0.992 148 V N 4.214 123.998 119.914 -0.217 0.000 2.267 148 V HA 0.149 4.269 4.120 0.000 0.000 0.254 148 V C 0.727 176.730 176.094 -0.151 0.000 1.144 148 V CA -0.142 62.029 62.300 -0.215 0.000 0.992 148 V CB -0.797 30.939 31.823 -0.145 0.000 1.199 148 V HN 0.493 nan 8.190 nan 0.000 0.493 149 Q N 2.044 121.727 119.800 -0.195 0.000 2.293 149 Q HA 0.181 4.521 4.340 0.000 0.000 0.263 149 Q C 1.389 177.424 176.000 0.059 0.000 1.002 149 Q CA 0.284 56.075 55.803 -0.019 0.000 0.910 149 Q CB 1.242 30.053 28.738 0.121 0.000 1.185 149 Q HN 0.885 nan 8.270 nan 0.000 0.401 150 T N -1.219 113.370 114.554 0.059 0.000 3.051 150 T HA 0.184 4.534 4.350 0.000 0.000 0.255 150 T C 1.369 176.115 174.700 0.076 0.000 1.085 150 T CA 0.413 62.548 62.100 0.058 0.000 1.109 150 T CB 0.195 69.084 68.868 0.035 0.000 0.921 150 T HN 0.854 nan 8.240 nan 0.000 0.488 151 G N 1.391 110.243 108.800 0.087 0.000 2.179 151 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 151 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 151 G C -0.059 174.868 174.900 0.046 0.000 0.977 151 G CA 0.262 45.402 45.100 0.067 0.000 0.641 151 G HN 0.635 nan 8.290 nan 0.000 0.533 152 L N 0.475 121.725 121.223 0.045 0.000 2.264 152 L HA 0.406 4.746 4.340 0.000 0.000 0.289 152 L C 1.716 178.613 176.870 0.045 0.000 1.044 152 L CA -0.746 54.117 54.840 0.038 0.000 0.807 152 L CB 1.230 43.309 42.059 0.034 0.000 1.192 152 L HN 0.046 nan 8.230 nan 0.000 0.425 153 K N 2.368 122.796 120.400 0.046 0.000 2.063 153 K HA -0.199 4.121 4.320 0.000 0.000 0.208 153 K C 1.944 178.577 176.600 0.056 0.000 1.048 153 K CA 1.710 58.029 56.287 0.053 0.000 0.928 153 K CB -0.075 32.459 32.500 0.057 0.000 0.713 153 K HN 0.810 nan 8.250 nan 0.000 0.442 154 A N 0.823 123.676 122.820 0.055 0.000 1.929 154 A HA -0.079 4.241 4.320 0.000 0.000 0.216 154 A C 2.355 179.973 177.584 0.057 0.000 1.176 154 A CA 1.144 53.218 52.037 0.060 0.000 0.628 154 A CB -0.442 18.596 19.000 0.064 0.000 0.816 154 A HN 0.057 nan 8.150 nan 0.000 0.444 155 V N 0.611 120.555 119.914 0.050 0.000 2.244 155 V HA -0.207 3.913 4.120 0.000 0.000 0.244 155 V C 2.092 178.210 176.094 0.041 0.000 1.042 155 V CA 2.173 64.499 62.300 0.044 0.000 1.006 155 V CB -0.789 31.056 31.823 0.037 0.000 0.641 155 V HN 0.485 nan 8.190 nan 0.000 0.446 156 D N 0.211 120.635 120.400 0.041 0.000 2.218 156 D HA -0.102 4.538 4.640 0.000 0.000 0.204 156 D C 2.034 178.359 176.300 0.041 0.000 0.976 156 D CA 1.574 55.597 54.000 0.038 0.000 0.853 156 D CB 0.014 40.841 40.800 0.046 0.000 0.939 156 D HN 0.477 nan 8.370 nan 0.000 0.481 157 A N -0.188 122.661 122.820 0.048 0.000 1.943 157 A HA 0.088 4.408 4.320 0.000 0.000 0.213 157 A C 2.207 179.822 177.584 0.051 0.000 1.181 157 A CA 0.420 52.487 52.037 0.051 0.000 0.653 157 A CB -0.123 18.911 19.000 0.058 0.000 0.833 157 A HN 0.152 nan 8.150 nan 0.000 0.451 158 L N -0.792 120.463 121.223 0.054 0.000 2.388 158 L HA 0.140 4.480 4.340 0.000 0.000 0.209 158 L C 0.290 177.190 176.870 0.050 0.000 1.061 158 L CA 0.381 55.256 54.840 0.058 0.000 0.834 158 L CB 0.452 42.552 42.059 0.069 0.000 1.029 158 L HN 0.194 nan 8.230 nan 0.000 0.473 159 V N -1.920 118.021 119.914 0.046 0.000 2.361 159 V HA 0.412 4.532 4.120 0.000 0.000 0.252 159 V C -2.702 173.407 176.094 0.026 0.000 0.986 159 V CA -1.741 60.582 62.300 0.038 0.000 1.033 159 V CB -0.240 31.610 31.823 0.045 0.000 1.282 159 V HN -0.062 nan 8.190 nan 0.000 0.514 160 P HA 0.465 nan 4.420 nan 0.000 0.276 160 P C -0.432 176.865 177.300 -0.005 0.000 1.230 160 P CA 0.072 63.178 63.100 0.009 0.000 0.776 160 P CB 1.680 33.386 31.700 0.010 0.000 0.888 161 I N 2.200 122.758 120.570 -0.020 0.000 2.339 161 I HA 0.430 4.600 4.170 0.000 0.000 0.290 161 I C 1.223 177.301 176.117 -0.065 0.000 0.994 161 I CA -0.443 60.835 61.300 -0.036 0.000 1.191 161 I CB 1.503 39.482 38.000 -0.036 0.000 1.343 161 I HN 0.310 nan 8.210 nan 0.000 0.458 162 G N 5.009 113.768 108.800 -0.068 0.000 2.476 162 G HA2 0.423 4.383 3.960 0.000 0.000 0.286 162 G HA3 0.423 4.383 3.960 0.000 0.000 0.286 162 G C -0.214 174.605 174.900 -0.135 0.000 1.177 162 G CA -0.793 44.245 45.100 -0.103 0.000 0.870 162 G HN 0.552 nan 8.290 nan 0.000 0.528 163 R N 0.445 120.823 120.500 -0.204 0.000 2.291 163 R HA 0.399 4.739 4.340 0.000 0.000 0.333 163 R C 1.054 177.242 176.300 -0.185 0.000 1.082 163 R CA 0.874 56.831 56.100 -0.238 0.000 0.948 163 R CB 0.592 30.648 30.300 -0.408 0.000 1.009 163 R HN 0.987 nan 8.270 nan 0.000 0.460 164 G N 1.997 110.731 108.800 -0.109 0.000 2.284 164 G HA2 -0.254 3.706 3.960 0.000 0.000 0.201 164 G HA3 -0.254 3.706 3.960 0.000 0.000 0.201 164 G C 0.167 175.043 174.900 -0.040 0.000 0.998 164 G CA -0.382 44.681 45.100 -0.062 0.000 0.651 164 G HN 0.553 nan 8.290 nan 0.000 0.489 165 Q N 0.603 120.374 119.800 -0.049 0.000 2.354 165 Q HA 0.598 4.938 4.340 0.000 0.000 0.244 165 Q C -0.036 175.952 176.000 -0.020 0.000 0.969 165 Q CA -0.373 55.412 55.803 -0.030 0.000 0.885 165 Q CB 0.355 29.074 28.738 -0.033 0.000 1.241 165 Q HN 0.430 nan 8.270 nan 0.000 0.461 166 R N 2.666 123.160 120.500 -0.010 0.000 2.335 166 R HA 0.234 4.574 4.340 0.000 0.000 0.302 166 R C -1.275 175.021 176.300 -0.006 0.000 1.147 166 R CA -0.504 55.593 56.100 -0.004 0.000 1.111 166 R CB 1.008 31.306 30.300 -0.004 0.000 1.122 166 R HN 0.424 nan 8.270 nan 0.000 0.557 167 E N 2.755 122.952 120.200 -0.005 0.000 2.133 167 E HA 0.194 4.544 4.350 0.000 0.000 0.274 167 E C -1.251 175.348 176.600 -0.001 0.000 0.930 167 E CA -0.924 55.475 56.400 -0.002 0.000 0.770 167 E CB 0.965 30.664 29.700 -0.002 0.000 1.104 167 E HN 0.315 nan 8.360 nan 0.000 0.403 168 L N 5.643 126.865 121.223 -0.002 0.000 2.349 168 L HA 0.461 4.801 4.340 0.000 0.000 0.275 168 L C -0.904 175.968 176.870 0.002 0.000 1.115 168 L CA 0.038 54.873 54.840 -0.009 0.000 0.820 168 L CB 0.577 42.625 42.059 -0.019 0.000 1.135 168 L HN 0.625 nan 8.230 nan 0.000 0.445 169 I N 6.776 127.339 120.570 -0.011 0.000 2.321 169 I HA 0.417 4.587 4.170 0.000 0.000 0.291 169 I C -0.278 175.812 176.117 -0.044 0.000 0.998 169 I CA -0.209 61.079 61.300 -0.020 0.000 1.227 169 I CB 1.307 39.293 38.000 -0.023 0.000 1.368 169 I HN 0.579 nan 8.210 nan 0.000 0.466 170 I N 5.116 125.650 120.570 -0.060 0.000 2.647 170 I HA 0.898 5.068 4.170 0.000 0.000 0.295 170 I C -0.248 175.683 176.117 -0.310 0.000 1.078 170 I CA -0.017 61.228 61.300 -0.092 0.000 1.048 170 I CB 2.067 40.096 38.000 0.048 0.000 1.239 170 I HN 0.730 nan 8.210 nan 0.000 0.421 171 G N 4.777 113.389 108.800 -0.314 0.000 2.315 171 G HA2 0.163 4.123 3.960 0.000 0.000 0.294 171 G HA3 0.163 4.123 3.960 0.000 0.000 0.294 171 G C -2.008 172.739 174.900 -0.255 0.000 1.300 171 G CA -0.709 44.101 45.100 -0.484 0.000 0.843 171 G HN 0.497 nan 8.290 nan 0.000 0.527 172 D N 0.281 120.538 120.400 -0.238 0.000 2.398 172 D HA 0.437 5.077 4.640 0.000 0.000 0.247 172 D C 1.094 177.307 176.300 -0.146 0.000 1.227 172 D CA -0.220 53.700 54.000 -0.134 0.000 0.980 172 D CB 0.522 41.265 40.800 -0.095 0.000 1.106 172 D HN 0.626 nan 8.370 nan 0.000 0.493 173 R N 0.797 121.239 120.500 -0.097 0.000 2.570 173 R HA 0.097 4.437 4.340 0.000 0.000 0.277 173 R C -0.317 175.897 176.300 -0.144 0.000 1.039 173 R CA -0.307 55.736 56.100 -0.095 0.000 1.065 173 R CB 0.126 30.398 30.300 -0.047 0.000 0.964 173 R HN 0.198 nan 8.270 nan 0.000 0.428 174 Q N 0.579 120.272 119.800 -0.178 0.000 2.459 174 Q HA -0.139 4.201 4.340 0.000 0.000 0.322 174 Q C -0.086 175.538 176.000 -0.626 0.000 1.427 174 Q CA 1.597 57.240 55.803 -0.268 0.000 0.861 174 Q CB -1.698 26.973 28.738 -0.113 0.000 1.137 174 Q HN 1.049 nan 8.270 nan 0.000 0.394 175 T N -5.254 108.876 114.554 -0.707 0.000 3.004 175 T HA 0.453 4.803 4.350 0.000 0.000 0.266 175 T C 1.105 175.255 174.700 -0.916 0.000 0.986 175 T CA 0.697 62.206 62.100 -0.985 0.000 0.902 175 T CB 1.181 69.770 68.868 -0.466 0.000 1.118 175 T HN 0.944 nan 8.240 nan 0.000 0.522 176 G N 2.005 110.456 108.800 -0.583 0.000 2.131 176 G HA2 -0.237 3.723 3.960 0.000 0.000 0.201 176 G HA3 -0.237 3.723 3.960 0.000 0.000 0.201 176 G C 0.700 175.544 174.900 -0.094 0.000 1.000 176 G CA 0.235 45.232 45.100 -0.171 0.000 0.680 176 G HN 0.499 nan 8.290 nan 0.000 0.514 177 K N -0.339 119.982 120.400 -0.131 0.000 2.057 177 K HA -0.042 4.278 4.320 0.000 0.000 0.206 177 K C 2.570 179.156 176.600 -0.023 0.000 1.050 177 K CA 1.780 58.019 56.287 -0.080 0.000 0.935 177 K CB -0.280 32.162 32.500 -0.097 0.000 0.715 177 K HN 0.343 nan 8.250 nan 0.000 0.439 178 T N 1.325 115.874 114.554 -0.008 0.000 2.708 178 T HA -0.136 4.214 4.350 0.000 0.000 0.266 178 T C 2.052 176.769 174.700 0.029 0.000 1.037 178 T CA 1.418 63.545 62.100 0.044 0.000 1.146 178 T CB -0.276 68.628 68.868 0.061 0.000 0.865 178 T HN 0.320 nan 8.240 nan 0.000 0.435 179 A N 0.786 123.607 122.820 0.002 0.000 2.070 179 A HA 0.006 4.326 4.320 0.000 0.000 0.220 179 A C 2.505 180.081 177.584 -0.013 0.000 1.159 179 A CA 0.951 52.974 52.037 -0.022 0.000 0.656 179 A CB -0.805 18.169 19.000 -0.045 0.000 0.800 179 A HN 0.372 nan 8.150 nan 0.000 0.453 180 V N -0.546 119.370 119.914 0.004 0.000 2.323 180 V HA -0.161 3.959 4.120 0.000 0.000 0.244 180 V C 3.018 179.126 176.094 0.022 0.000 1.041 180 V CA 1.796 64.103 62.300 0.012 0.000 1.025 180 V CB -1.014 30.816 31.823 0.010 0.000 0.656 180 V HN 0.578 nan 8.190 nan 0.000 0.451 181 A N -0.517 122.322 122.820 0.033 0.000 1.969 181 A HA -0.143 4.177 4.320 0.000 0.000 0.218 181 A C 2.115 179.733 177.584 0.057 0.000 1.169 181 A CA 1.748 53.817 52.037 0.053 0.000 0.635 181 A CB -0.468 18.585 19.000 0.087 0.000 0.810 181 A HN 0.424 nan 8.150 nan 0.000 0.445 182 L N -0.079 121.169 121.223 0.042 0.000 2.044 182 L HA -0.101 4.239 4.340 0.000 0.000 0.205 182 L C 1.741 178.645 176.870 0.056 0.000 1.075 182 L CA 2.119 56.977 54.840 0.030 0.000 0.747 182 L CB -0.539 41.538 42.059 0.030 0.000 0.903 182 L HN 0.337 nan 8.230 nan 0.000 0.435 183 D N -1.268 119.157 120.400 0.042 0.000 2.218 183 D HA -0.155 4.485 4.640 0.000 0.000 0.204 183 D C 1.838 178.174 176.300 0.060 0.000 0.976 183 D CA 1.695 55.722 54.000 0.045 0.000 0.853 183 D CB 0.218 41.024 40.800 0.009 0.000 0.939 183 D HN 0.415 nan 8.370 nan 0.000 0.481 184 T N 0.973 115.560 114.554 0.055 0.000 2.777 184 T HA -0.062 4.288 4.350 0.000 0.000 0.266 184 T C 2.250 176.998 174.700 0.081 0.000 1.040 184 T CA 0.453 62.588 62.100 0.057 0.000 1.141 184 T CB -0.010 68.879 68.868 0.036 0.000 0.868 184 T HN 0.172 nan 8.240 nan 0.000 0.444 185 I N 0.684 121.310 120.570 0.093 0.000 2.226 185 I HA -0.096 4.074 4.170 0.000 0.000 0.245 185 I C 2.154 178.407 176.117 0.227 0.000 1.100 185 I CA 1.189 62.578 61.300 0.148 0.000 1.374 185 I CB -0.316 37.750 38.000 0.109 0.000 1.057 185 I HN 0.180 nan 8.210 nan 0.000 0.413 186 L N 0.262 121.585 121.223 0.165 0.000 2.291 186 L HA -0.139 4.202 4.340 0.000 0.000 0.214 186 L C 2.053 179.013 176.870 0.150 0.000 1.120 186 L CA 0.787 55.730 54.840 0.171 0.000 0.799 186 L CB -0.533 41.587 42.059 0.103 0.000 0.925 186 L HN 0.289 nan 8.230 nan 0.000 0.446 187 N N -0.320 118.459 118.700 0.132 0.000 2.396 187 N HA -0.166 4.574 4.740 0.000 0.000 0.180 187 N C 1.746 177.372 175.510 0.192 0.000 1.028 187 N CA 0.717 53.847 53.050 0.134 0.000 0.893 187 N CB 0.175 38.760 38.487 0.164 0.000 0.967 187 N HN 0.184 nan 8.380 nan 0.000 0.440 188 Q N 0.142 120.046 119.800 0.173 0.000 2.500 188 Q HA -0.069 4.271 4.340 0.000 0.000 0.213 188 Q C 1.392 177.319 176.000 -0.123 0.000 0.974 188 Q CA 0.497 56.364 55.803 0.105 0.000 0.918 188 Q CB -0.179 28.440 28.738 -0.199 0.000 0.980 188 Q HN 0.449 nan 8.270 nan 0.000 0.505 189 K N 0.982 121.352 120.400 -0.049 0.000 2.442 189 K HA -0.096 4.224 4.320 0.000 0.000 0.199 189 K C 1.755 178.277 176.600 -0.130 0.000 1.044 189 K CA 0.591 56.870 56.287 -0.012 0.000 0.941 189 K CB 0.198 32.770 32.500 0.120 0.000 0.759 189 K HN 0.113 nan 8.250 nan 0.000 0.472 190 R N -0.861 119.478 120.500 -0.269 0.000 2.075 190 R HA -0.066 4.274 4.340 0.000 0.000 0.226 190 R C 1.537 177.522 176.300 -0.524 0.000 1.114 190 R CA 1.235 56.999 56.100 -0.560 0.000 0.972 190 R CB -0.029 29.593 30.300 -1.130 0.000 0.869 190 R HN 0.369 nan 8.270 nan 0.000 0.437 191 W N 0.284 121.492 121.300 -0.152 0.000 3.211 191 W HA 0.188 4.848 4.660 0.000 0.000 0.292 191 W C 0.277 176.680 176.519 -0.193 0.000 1.268 191 W CA -0.378 56.878 57.345 -0.149 0.000 1.702 191 W CB 0.072 29.445 29.460 -0.144 0.000 1.092 191 W HN 0.007 nan 8.180 nan 0.000 0.643 192 N N 1.159 119.812 118.700 -0.079 0.000 2.558 192 N HA 0.047 4.787 4.740 0.000 0.000 0.281 192 N C 0.423 175.898 175.510 -0.058 0.000 1.219 192 N CA 0.296 53.235 53.050 -0.184 0.000 0.942 192 N CB -0.319 37.860 38.487 -0.514 0.000 1.241 192 N HN 0.186 nan 8.380 nan 0.000 0.511 193 N N -1.578 117.109 118.700 -0.022 0.000 1.983 193 N HA 0.041 4.781 4.740 0.000 0.000 0.234 193 N C 1.157 176.674 175.510 0.013 0.000 1.339 193 N CA 0.102 53.156 53.050 0.007 0.000 0.826 193 N CB 0.673 39.157 38.487 -0.004 0.000 1.156 193 N HN 0.199 nan 8.380 nan 0.000 0.468 194 G N 0.638 109.443 108.800 0.008 0.000 2.820 194 G HA2 0.117 4.077 3.960 0.000 0.000 0.158 194 G HA3 0.117 4.077 3.960 0.000 0.000 0.158 194 G C 0.711 175.630 174.900 0.032 0.000 1.715 194 G CA 0.548 45.657 45.100 0.015 0.000 1.057 194 G HN 0.162 nan 8.290 nan 0.000 0.525 195 S N -0.771 114.951 115.700 0.038 0.000 2.733 195 S HA 0.211 4.681 4.470 0.000 0.000 0.247 195 S C -0.287 174.345 174.600 0.053 0.000 1.043 195 S CA -0.283 57.943 58.200 0.044 0.000 1.066 195 S CB 0.494 63.714 63.200 0.034 0.000 1.045 195 S HN 0.498 nan 8.310 nan 0.000 0.586 196 D N 1.804 122.240 120.400 0.060 0.000 2.349 196 D HA 0.308 4.948 4.640 0.000 0.000 0.232 196 D C -0.423 175.921 176.300 0.072 0.000 1.071 196 D CA -0.042 53.998 54.000 0.067 0.000 0.832 196 D CB 1.367 42.212 40.800 0.075 0.000 1.086 196 D HN -0.001 nan 8.370 nan 0.000 0.504 197 E N 0.678 120.920 120.200 0.069 0.000 2.451 197 E HA 0.008 4.358 4.350 0.000 0.000 0.194 197 E C 1.405 178.025 176.600 0.034 0.000 1.027 197 E CA -0.040 56.405 56.400 0.076 0.000 0.914 197 E CB 0.571 30.340 29.700 0.116 0.000 1.054 197 E HN 0.333 nan 8.360 nan 0.000 0.461 198 S N -0.161 115.568 115.700 0.049 0.000 2.503 198 S HA 0.076 4.546 4.470 0.000 0.000 0.217 198 S C 1.529 176.222 174.600 0.155 0.000 0.999 198 S CA 0.021 58.269 58.200 0.079 0.000 0.914 198 S CB 0.247 63.504 63.200 0.095 0.000 0.782 198 S HN -0.043 nan 8.310 nan 0.000 0.520 199 K N 1.038 121.488 120.400 0.082 0.000 2.353 199 K HA 0.320 4.640 4.320 0.000 0.000 0.195 199 K C 0.043 176.606 176.600 -0.062 0.000 1.031 199 K CA 0.039 56.321 56.287 -0.009 0.000 1.079 199 K CB 0.297 32.826 32.500 0.049 0.000 0.857 199 K HN 0.367 nan 8.250 nan 0.000 0.535 200 K N 1.324 121.726 120.400 0.003 0.000 2.326 200 K HA 0.150 4.470 4.320 0.000 0.000 0.275 200 K C -0.571 175.958 176.600 -0.119 0.000 1.018 200 K CA -0.249 55.980 56.287 -0.098 0.000 0.962 200 K CB 0.551 32.975 32.500 -0.127 0.000 0.953 200 K HN -0.158 nan 8.250 nan 0.000 0.475 201 L N 4.622 125.689 121.223 -0.260 0.000 2.471 201 L HA 0.286 4.626 4.340 0.000 0.000 0.263 201 L C -1.578 175.133 176.870 -0.265 0.000 0.985 201 L CA -0.382 54.346 54.840 -0.186 0.000 0.868 201 L CB 0.602 42.550 42.059 -0.184 0.000 1.203 201 L HN 0.457 nan 8.230 nan 0.000 0.429 202 Y N 2.624 122.850 120.300 -0.124 0.000 2.304 202 Y HA 0.429 4.979 4.550 0.000 0.000 0.327 202 Y C 0.483 176.289 175.900 -0.156 0.000 1.209 202 Y CA -0.082 57.946 58.100 -0.120 0.000 1.299 202 Y CB 0.983 39.260 38.460 -0.304 0.000 1.249 202 Y HN 0.449 nan 8.280 nan 0.000 0.519 203 C N 3.170 122.556 119.300 0.144 0.000 2.322 203 C HA 0.645 5.105 4.460 0.000 0.000 0.324 203 C C -0.278 174.724 174.990 0.020 0.000 1.284 203 C CA -1.110 57.951 59.018 0.070 0.000 1.606 203 C CB -0.001 27.831 27.740 0.152 0.000 2.251 203 C HN 0.527 nan 8.230 nan 0.000 0.502 204 V N 3.595 123.490 119.914 -0.032 0.000 2.472 204 V HA 0.426 4.546 4.120 0.000 0.000 0.290 204 V C -0.816 175.282 176.094 0.007 0.000 1.037 204 V CA -0.632 61.650 62.300 -0.030 0.000 0.908 204 V CB 1.303 33.073 31.823 -0.089 0.000 0.985 204 V HN 0.798 nan 8.190 nan 0.000 0.454 205 Y N 3.825 124.063 120.300 -0.104 0.000 2.329 205 Y HA 0.642 5.192 4.550 0.000 0.000 0.328 205 Y C -0.665 175.180 175.900 -0.092 0.000 0.992 205 Y CA -0.795 57.241 58.100 -0.107 0.000 1.151 205 Y CB 1.834 40.258 38.460 -0.061 0.000 1.150 205 Y HN 0.432 nan 8.280 nan 0.000 0.450 206 V N 5.646 125.226 119.914 -0.556 0.000 2.348 206 V HA 0.644 4.764 4.120 0.000 0.000 0.270 206 V C 0.213 175.975 176.094 -0.552 0.000 1.037 206 V CA -0.534 61.532 62.300 -0.390 0.000 0.872 206 V CB 0.789 32.491 31.823 -0.202 0.000 1.002 206 V HN 0.923 nan 8.190 nan 0.000 0.464 207 A N 5.301 127.929 122.820 -0.320 0.000 2.478 207 A HA 0.641 4.961 4.320 0.000 0.000 0.327 207 A C -0.234 177.314 177.584 -0.060 0.000 1.431 207 A CA -0.345 51.589 52.037 -0.172 0.000 1.014 207 A CB 0.204 19.248 19.000 0.074 0.000 1.143 207 A HN 0.697 nan 8.150 nan 0.000 0.532 208 V N 2.633 122.512 119.914 -0.059 0.000 2.304 208 V HA 0.565 4.685 4.120 0.000 0.000 0.269 208 V C 1.251 177.361 176.094 0.027 0.000 1.036 208 V CA 0.682 62.982 62.300 0.000 0.000 0.840 208 V CB 0.239 32.066 31.823 0.007 0.000 1.036 208 V HN 1.610 nan 8.190 nan 0.000 0.466 209 G N 3.804 112.630 108.800 0.044 0.000 2.141 209 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 209 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 209 G C 0.151 175.080 174.900 0.048 0.000 0.982 209 G CA 0.119 45.251 45.100 0.053 0.000 0.662 209 G HN 0.596 nan 8.290 nan 0.000 0.527 210 Q N -0.149 119.680 119.800 0.048 0.000 2.407 210 Q HA 0.494 4.834 4.340 0.000 0.000 0.214 210 Q C 0.584 176.615 176.000 0.052 0.000 1.043 210 Q CA -0.261 55.575 55.803 0.055 0.000 0.983 210 Q CB 0.681 29.465 28.738 0.077 0.000 1.211 210 Q HN 0.388 nan 8.270 nan 0.000 0.564 211 K N 0.714 121.144 120.400 0.050 0.000 2.295 211 K HA 0.059 4.379 4.320 0.000 0.000 0.270 211 K C 0.839 177.466 176.600 0.045 0.000 1.011 211 K CA -0.066 56.247 56.287 0.043 0.000 0.953 211 K CB 0.666 33.189 32.500 0.037 0.000 0.956 211 K HN 0.440 nan 8.250 nan 0.000 0.477 212 R N 1.210 121.732 120.500 0.038 0.000 2.115 212 R HA -0.143 4.197 4.340 0.000 0.000 0.230 212 R C 1.947 178.266 176.300 0.030 0.000 1.111 212 R CA 1.969 58.090 56.100 0.035 0.000 0.976 212 R CB 0.001 30.319 30.300 0.030 0.000 0.870 212 R HN 0.798 nan 8.270 nan 0.000 0.445 213 S N -1.038 114.679 115.700 0.027 0.000 2.383 213 S HA -0.098 4.372 4.470 0.000 0.000 0.227 213 S C 1.851 176.465 174.600 0.025 0.000 1.026 213 S CA 1.504 59.718 58.200 0.022 0.000 0.981 213 S CB -0.402 62.810 63.200 0.020 0.000 0.818 213 S HN 0.256 nan 8.310 nan 0.000 0.472 214 T N 2.578 117.153 114.554 0.035 0.000 2.674 214 T HA -0.037 4.313 4.350 0.000 0.000 0.265 214 T C 1.932 176.656 174.700 0.040 0.000 1.039 214 T CA 1.632 63.757 62.100 0.041 0.000 1.150 214 T CB -0.608 68.293 68.868 0.055 0.000 0.864 214 T HN 0.307 nan 8.240 nan 0.000 0.427 215 V N 1.651 121.596 119.914 0.053 0.000 2.453 215 V HA -0.074 4.046 4.120 0.000 0.000 0.247 215 V C 2.886 178.990 176.094 0.016 0.000 1.048 215 V CA 1.387 63.721 62.300 0.055 0.000 1.049 215 V CB -1.243 30.637 31.823 0.095 0.000 0.672 215 V HN 0.513 nan 8.190 nan 0.000 0.457 216 A N -0.450 122.378 122.820 0.014 0.000 1.940 216 A HA -0.298 4.022 4.320 0.000 0.000 0.219 216 A C 2.190 179.763 177.584 -0.019 0.000 1.176 216 A CA 2.070 54.106 52.037 -0.002 0.000 0.631 216 A CB -0.422 18.579 19.000 0.002 0.000 0.814 216 A HN 0.626 nan 8.150 nan 0.000 0.446 217 Q N -1.152 118.639 119.800 -0.015 0.000 2.187 217 Q HA 0.123 4.463 4.340 0.000 0.000 0.199 217 Q C 2.043 178.017 176.000 -0.042 0.000 0.957 217 Q CA 0.898 56.685 55.803 -0.026 0.000 0.857 217 Q CB -0.148 28.584 28.738 -0.011 0.000 0.929 217 Q HN 0.692 nan 8.270 nan 0.000 0.453 218 L N 0.066 121.264 121.223 -0.041 0.000 2.201 218 L HA -0.122 4.218 4.340 0.000 0.000 0.212 218 L C 1.919 178.721 176.870 -0.114 0.000 1.105 218 L CA 0.629 55.421 54.840 -0.080 0.000 0.775 218 L CB 0.087 42.078 42.059 -0.114 0.000 0.913 218 L HN 0.041 nan 8.230 nan 0.000 0.440 219 V N -0.261 119.600 119.914 -0.088 0.000 2.548 219 V HA -0.254 3.866 4.120 0.000 0.000 0.249 219 V C 2.385 178.425 176.094 -0.090 0.000 1.055 219 V CA 1.750 63.998 62.300 -0.086 0.000 1.065 219 V CB -0.245 31.546 31.823 -0.053 0.000 0.681 219 V HN 0.568 nan 8.190 nan 0.000 0.462 220 Q N 0.258 120.007 119.800 -0.085 0.000 2.230 220 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 220 Q C 1.982 177.898 176.000 -0.140 0.000 0.963 220 Q CA 2.240 57.983 55.803 -0.100 0.000 0.866 220 Q CB -0.473 28.213 28.738 -0.085 0.000 0.931 220 Q HN 0.628 nan 8.270 nan 0.000 0.452 221 T N 0.812 115.284 114.554 -0.137 0.000 2.737 221 T HA -0.059 4.291 4.350 0.000 0.000 0.265 221 T C 1.714 176.332 174.700 -0.136 0.000 1.038 221 T CA 1.358 63.354 62.100 -0.172 0.000 1.144 221 T CB -0.291 68.507 68.868 -0.117 0.000 0.866 221 T HN 0.229 nan 8.240 nan 0.000 0.434 222 L N 0.823 121.987 121.223 -0.099 0.000 2.042 222 L HA -0.119 4.221 4.340 0.000 0.000 0.210 222 L C 2.853 179.653 176.870 -0.117 0.000 1.076 222 L CA 1.440 56.223 54.840 -0.095 0.000 0.749 222 L CB -0.639 41.337 42.059 -0.139 0.000 0.893 222 L HN 0.308 nan 8.230 nan 0.000 0.432 223 E N -0.183 119.940 120.200 -0.129 0.000 2.047 223 E HA -0.253 4.097 4.350 0.000 0.000 0.191 223 E C 2.262 178.781 176.600 -0.135 0.000 0.987 223 E CA 1.156 57.484 56.400 -0.120 0.000 0.799 223 E CB -0.111 29.526 29.700 -0.104 0.000 0.752 223 E HN 0.566 nan 8.360 nan 0.000 0.449 224 Q N -0.157 119.520 119.800 -0.205 0.000 2.135 224 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 224 Q C 1.186 177.000 176.000 -0.311 0.000 0.981 224 Q CA 0.981 56.607 55.803 -0.294 0.000 0.856 224 Q CB 0.043 28.518 28.738 -0.438 0.000 0.902 224 Q HN 0.372 nan 8.270 nan 0.000 0.425 225 H N 0.030 119.046 119.070 -0.090 0.000 2.568 225 H HA 0.052 4.608 4.556 0.000 0.000 0.302 225 H C -0.280 175.014 175.328 -0.056 0.000 1.065 225 H CA 0.070 56.080 56.048 -0.063 0.000 1.140 225 H CB -0.035 29.695 29.762 -0.052 0.000 1.474 225 H HN 0.215 nan 8.280 nan 0.000 0.545 226 D N 0.750 121.149 120.400 -0.003 0.000 2.713 226 D HA -0.215 4.425 4.640 0.000 0.000 0.231 226 D C 1.186 177.421 176.300 -0.108 0.000 1.173 226 D CA 0.686 54.663 54.000 -0.037 0.000 0.628 226 D CB -0.873 39.931 40.800 0.007 0.000 1.033 226 D HN 0.535 nan 8.370 nan 0.000 0.419 227 A N -0.351 122.329 122.820 -0.235 0.000 2.044 227 A HA 0.048 4.368 4.320 0.000 0.000 0.213 227 A C 2.056 179.146 177.584 -0.825 0.000 1.169 227 A CA 1.099 52.712 52.037 -0.705 0.000 0.724 227 A CB -0.162 18.585 19.000 -0.420 0.000 0.840 227 A HN 0.356 nan 8.150 nan 0.000 0.463 228 M N 1.286 120.662 119.600 -0.373 0.000 2.144 228 M HA -0.223 4.258 4.480 0.000 0.000 0.260 228 M C 1.994 178.189 176.300 -0.175 0.000 1.067 228 M CA 2.287 57.446 55.300 -0.235 0.000 1.095 228 M CB -0.458 32.061 32.600 -0.136 0.000 1.365 228 M HN 0.527 nan 8.290 nan 0.000 0.406 229 K N -0.637 119.678 120.400 -0.142 0.000 2.280 229 K HA -0.189 4.131 4.320 0.000 0.000 0.202 229 K C 0.858 177.536 176.600 0.130 0.000 1.047 229 K CA 1.727 58.016 56.287 0.003 0.000 0.942 229 K CB -0.797 31.731 32.500 0.047 0.000 0.739 229 K HN 0.637 nan 8.250 nan 0.000 0.457 230 Y N -0.731 119.638 120.300 0.116 0.000 2.681 230 Y HA 0.532 5.082 4.550 0.000 0.000 0.267 230 Y C -0.619 175.387 175.900 0.177 0.000 1.166 230 Y CA -1.230 56.987 58.100 0.194 0.000 1.209 230 Y CB 0.219 38.701 38.460 0.036 0.000 1.161 230 Y HN -0.109 nan 8.280 nan 0.000 0.534 231 S N 0.978 116.722 115.700 0.074 0.000 2.570 231 S HA 0.740 5.210 4.470 0.000 0.000 0.286 231 S C -0.972 173.651 174.600 0.038 0.000 1.099 231 S CA -0.690 57.539 58.200 0.047 0.000 0.913 231 S CB 1.879 65.031 63.200 -0.080 0.000 1.085 231 S HN 0.253 nan 8.310 nan 0.000 0.480 232 I N 2.619 123.216 120.570 0.045 0.000 2.466 232 I HA 0.446 4.616 4.170 0.000 0.000 0.289 232 I C -1.076 175.071 176.117 0.050 0.000 1.026 232 I CA -0.673 60.651 61.300 0.039 0.000 1.078 232 I CB 1.511 39.539 38.000 0.048 0.000 1.249 232 I HN 0.379 nan 8.210 nan 0.000 0.429 233 I N 6.844 127.443 120.570 0.048 0.000 2.339 233 I HA 0.337 4.507 4.170 0.000 0.000 0.290 233 I C -0.193 175.959 176.117 0.059 0.000 0.994 233 I CA -0.770 60.581 61.300 0.084 0.000 1.191 233 I CB 1.521 39.569 38.000 0.079 0.000 1.343 233 I HN 0.176 nan 8.210 nan 0.000 0.458 234 V N 5.850 125.795 119.914 0.052 0.000 2.284 234 V HA 0.616 4.736 4.120 0.000 0.000 0.274 234 V C 0.440 176.543 176.094 0.014 0.000 1.023 234 V CA -0.545 61.766 62.300 0.018 0.000 0.808 234 V CB 1.084 32.904 31.823 -0.005 0.000 1.035 234 V HN 0.847 nan 8.190 nan 0.000 0.445 235 A N 3.780 126.619 122.820 0.031 0.000 2.303 235 A HA 0.925 5.245 4.320 0.000 0.000 0.320 235 A C 0.067 177.671 177.584 0.034 0.000 1.192 235 A CA -0.344 51.716 52.037 0.038 0.000 0.821 235 A CB 1.439 20.479 19.000 0.065 0.000 1.188 235 A HN 1.234 nan 8.150 nan 0.000 0.492 236 A N 2.939 125.780 122.820 0.035 0.000 2.483 236 A HA 0.635 4.955 4.320 0.000 0.000 0.308 236 A C 0.477 178.093 177.584 0.053 0.000 1.291 236 A CA 0.018 52.084 52.037 0.048 0.000 0.774 236 A CB -0.191 18.844 19.000 0.057 0.000 1.134 236 A HN 1.253 nan 8.150 nan 0.000 0.471 237 T N -0.554 114.031 114.554 0.052 0.000 2.689 237 T HA 0.491 4.841 4.350 0.000 0.000 0.308 237 T C 1.602 176.334 174.700 0.053 0.000 1.021 237 T CA 0.138 62.269 62.100 0.051 0.000 0.973 237 T CB 0.628 69.524 68.868 0.047 0.000 1.113 237 T HN 1.086 nan 8.240 nan 0.000 0.522 238 A N 0.553 123.402 122.820 0.049 0.000 1.969 238 A HA -0.025 4.295 4.320 0.000 0.000 0.218 238 A C 2.585 180.196 177.584 0.045 0.000 1.169 238 A CA 1.818 53.884 52.037 0.048 0.000 0.635 238 A CB -1.382 17.643 19.000 0.042 0.000 0.810 238 A HN 0.995 nan 8.150 nan 0.000 0.445 239 S N -0.055 115.670 115.700 0.041 0.000 2.414 239 S HA -0.008 4.462 4.470 0.000 0.000 0.227 239 S C 0.645 175.271 174.600 0.043 0.000 1.022 239 S CA 0.125 58.347 58.200 0.037 0.000 0.958 239 S CB -0.374 62.844 63.200 0.031 0.000 0.797 239 S HN 0.623 nan 8.310 nan 0.000 0.493 240 E N 1.983 122.214 120.200 0.052 0.000 2.413 240 E HA 0.423 4.773 4.350 0.000 0.000 0.263 240 E C 0.350 176.996 176.600 0.076 0.000 1.015 240 E CA -0.106 56.332 56.400 0.064 0.000 0.916 240 E CB 0.543 30.285 29.700 0.071 0.000 0.947 240 E HN 0.543 nan 8.360 nan 0.000 0.440 241 A N 2.500 125.370 122.820 0.082 0.000 2.536 241 A HA 0.135 4.455 4.320 0.000 0.000 0.234 241 A C 1.344 178.999 177.584 0.119 0.000 1.076 241 A CA 0.662 52.749 52.037 0.084 0.000 0.769 241 A CB 0.239 19.283 19.000 0.074 0.000 1.020 241 A HN 0.819 nan 8.150 nan 0.000 0.508 242 A N 1.469 124.349 122.820 0.101 0.000 1.933 242 A HA -0.011 4.309 4.320 0.000 0.000 0.218 242 A C -0.226 177.490 177.584 0.220 0.000 1.175 242 A CA 1.991 54.107 52.037 0.131 0.000 0.628 242 A CB -1.567 17.480 19.000 0.078 0.000 0.814 242 A HN 0.637 nan 8.150 nan 0.000 0.444 243 P HA -0.093 nan 4.420 nan 0.000 0.216 243 P C 1.403 179.057 177.300 0.589 0.000 1.153 243 P CA 0.710 64.057 63.100 0.412 0.000 0.844 243 P CB -0.160 31.675 31.700 0.225 0.000 0.787 244 L N -0.954 120.528 121.223 0.433 0.000 2.127 244 L HA -0.220 4.120 4.340 0.000 0.000 0.211 244 L C 2.517 179.508 176.870 0.201 0.000 1.089 244 L CA 1.591 56.602 54.840 0.285 0.000 0.757 244 L CB -0.810 41.368 42.059 0.199 0.000 0.899 244 L HN 0.049 nan 8.230 nan 0.000 0.434 245 Q N -1.494 118.437 119.800 0.219 0.000 2.163 245 Q HA -0.191 4.149 4.340 0.000 0.000 0.198 245 Q C 2.079 178.200 176.000 0.203 0.000 0.954 245 Q CA 1.300 57.206 55.803 0.171 0.000 0.851 245 Q CB -0.206 28.625 28.738 0.155 0.000 0.928 245 Q HN 0.540 nan 8.270 nan 0.000 0.459 246 Y N 0.896 121.316 120.300 0.200 0.000 2.165 246 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 246 Y C 1.828 177.901 175.900 0.289 0.000 1.155 246 Y CA 1.116 59.368 58.100 0.254 0.000 1.164 246 Y CB -0.220 38.451 38.460 0.352 0.000 0.978 246 Y HN 0.074 nan 8.280 nan 0.000 0.513 247 L N 0.914 122.062 121.223 -0.124 0.000 2.109 247 L HA 0.068 4.408 4.340 0.000 0.000 0.207 247 L C 2.629 179.442 176.870 -0.095 0.000 1.086 247 L CA 1.709 56.395 54.840 -0.256 0.000 0.760 247 L CB -1.393 40.631 42.059 -0.057 0.000 0.910 247 L HN 0.370 nan 8.230 nan 0.000 0.437 248 A N 0.355 123.150 122.820 -0.041 0.000 1.903 248 A HA -0.206 4.114 4.320 0.000 0.000 0.219 248 A C -0.008 177.556 177.584 -0.033 0.000 1.191 248 A CA 2.353 54.375 52.037 -0.026 0.000 0.638 248 A CB -2.101 16.896 19.000 -0.004 0.000 0.823 248 A HN 0.397 nan 8.150 nan 0.000 0.451 249 P HA -0.113 nan 4.420 nan 0.000 0.215 249 P C 1.079 178.289 177.300 -0.150 0.000 1.157 249 P CA 1.082 64.121 63.100 -0.102 0.000 0.863 249 P CB -0.212 31.217 31.700 -0.452 0.000 0.787 250 F N -0.123 119.738 119.950 -0.149 0.000 2.171 250 F HA -0.169 4.358 4.527 0.000 0.000 0.300 250 F C 2.460 178.217 175.800 -0.072 0.000 1.090 250 F CA 1.978 59.892 58.000 -0.144 0.000 1.293 250 F CB -1.901 36.951 39.000 -0.246 0.000 1.013 250 F HN 0.007 nan 8.300 nan 0.000 0.486 251 T N -2.379 112.233 114.554 0.098 0.000 2.896 251 T HA 0.035 4.385 4.350 0.000 0.000 0.263 251 T C 2.099 176.831 174.700 0.053 0.000 1.050 251 T CA 0.801 62.932 62.100 0.051 0.000 1.140 251 T CB -0.646 68.222 68.868 -0.000 0.000 0.877 251 T HN 0.156 nan 8.240 nan 0.000 0.457 252 A N 1.425 124.273 122.820 0.046 0.000 2.014 252 A HA 0.502 4.822 4.320 0.000 0.000 0.218 252 A C 2.730 180.353 177.584 0.065 0.000 1.163 252 A CA 1.401 53.462 52.037 0.039 0.000 0.652 252 A CB -1.179 17.820 19.000 -0.000 0.000 0.808 252 A HN 0.726 nan 8.150 nan 0.000 0.449 253 A N -0.270 122.612 122.820 0.103 0.000 1.877 253 A HA -0.071 4.249 4.320 0.000 0.000 0.216 253 A C 2.428 180.083 177.584 0.119 0.000 1.186 253 A CA 2.021 54.131 52.037 0.121 0.000 0.620 253 A CB -0.867 18.207 19.000 0.122 0.000 0.822 253 A HN 0.439 nan 8.150 nan 0.000 0.443 254 S N -0.163 115.604 115.700 0.112 0.000 2.382 254 S HA -0.103 4.367 4.470 0.000 0.000 0.228 254 S C 1.771 176.458 174.600 0.144 0.000 1.027 254 S CA 1.409 59.678 58.200 0.115 0.000 0.991 254 S CB -0.493 62.760 63.200 0.089 0.000 0.823 254 S HN 0.523 nan 8.310 nan 0.000 0.469 255 I N 1.464 122.113 120.570 0.131 0.000 2.226 255 I HA -0.153 4.017 4.170 0.000 0.000 0.245 255 I C 2.623 178.916 176.117 0.294 0.000 1.100 255 I CA 1.245 62.643 61.300 0.163 0.000 1.374 255 I CB -0.637 37.426 38.000 0.105 0.000 1.057 255 I HN 0.377 nan 8.210 nan 0.000 0.413 256 G N -0.292 108.646 108.800 0.231 0.000 2.448 256 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 256 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 256 G C 1.468 176.578 174.900 0.350 0.000 1.135 256 G CA 0.216 45.477 45.100 0.268 0.000 0.784 256 G HN 0.387 nan 8.290 nan 0.000 0.543 257 E N -0.814 119.538 120.200 0.253 0.000 2.472 257 E HA -0.075 4.276 4.350 0.000 0.000 0.200 257 E C 1.734 178.450 176.600 0.192 0.000 1.046 257 E CA -0.070 56.444 56.400 0.190 0.000 0.871 257 E CB -0.076 29.700 29.700 0.127 0.000 0.806 257 E HN 0.691 nan 8.360 nan 0.000 0.533 258 W N 0.389 121.735 121.300 0.077 0.000 2.380 258 W HA -0.195 4.465 4.660 0.000 0.000 0.317 258 W C 1.452 177.909 176.519 -0.102 0.000 1.196 258 W CA 1.555 58.850 57.345 -0.083 0.000 1.307 258 W CB -0.463 28.840 29.460 -0.261 0.000 1.157 258 W HN -0.015 nan 8.180 nan 0.000 0.483 259 F N 0.463 120.586 119.950 0.288 0.000 2.091 259 F HA -0.235 4.292 4.527 0.000 0.000 0.299 259 F C 2.720 178.484 175.800 -0.061 0.000 1.103 259 F CA 2.131 60.201 58.000 0.116 0.000 1.228 259 F CB -1.186 37.941 39.000 0.212 0.000 0.984 259 F HN -0.147 nan 8.300 nan 0.000 0.477 260 R N 0.672 121.294 120.500 0.203 0.000 2.083 260 R HA -0.178 4.163 4.340 0.000 0.000 0.237 260 R C 1.523 177.812 176.300 -0.018 0.000 1.137 260 R CA 2.100 58.256 56.100 0.093 0.000 0.951 260 R CB -0.437 29.927 30.300 0.105 0.000 0.851 260 R HN 0.220 nan 8.270 nan 0.000 0.434 261 D N -0.235 120.113 120.400 -0.087 0.000 2.323 261 D HA -0.048 4.592 4.640 0.000 0.000 0.209 261 D C 0.709 176.852 176.300 -0.260 0.000 0.973 261 D CA 0.575 54.486 54.000 -0.148 0.000 0.874 261 D CB -0.063 40.654 40.800 -0.137 0.000 0.930 261 D HN 0.199 nan 8.370 nan 0.000 0.521 262 N N 0.075 118.528 118.700 -0.411 0.000 2.251 262 N HA 0.090 4.830 4.740 0.000 0.000 0.217 262 N C 0.595 175.916 175.510 -0.316 0.000 1.124 262 N CA 0.173 52.918 53.050 -0.509 0.000 0.843 262 N CB 1.055 38.908 38.487 -1.057 0.000 1.024 262 N HN 0.083 nan 8.380 nan 0.000 0.501 263 G N 1.253 109.931 108.800 -0.203 0.000 2.289 263 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 263 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 263 G C -0.089 174.689 174.900 -0.202 0.000 1.089 263 G CA 0.275 45.285 45.100 -0.150 0.000 0.939 263 G HN 0.321 nan 8.290 nan 0.000 0.499 264 K N -0.935 119.340 120.400 -0.208 0.000 2.469 264 K HA 0.660 4.980 4.320 0.000 0.000 0.268 264 K C -0.793 175.653 176.600 -0.255 0.000 1.027 264 K CA -1.138 54.986 56.287 -0.271 0.000 0.893 264 K CB 1.424 33.986 32.500 0.104 0.000 1.460 264 K HN 0.280 nan 8.250 nan 0.000 0.449 265 H N -0.265 118.904 119.070 0.166 0.000 2.529 265 H HA 0.631 5.187 4.556 0.000 0.000 0.348 265 H C -1.183 174.174 175.328 0.049 0.000 1.079 265 H CA -0.955 55.134 56.048 0.068 0.000 1.198 265 H CB 1.894 31.637 29.762 -0.032 0.000 1.521 265 H HN 0.669 nan 8.280 nan 0.000 0.514 266 A N 3.298 126.175 122.820 0.096 0.000 2.398 266 A HA 0.435 4.755 4.320 0.000 0.000 0.301 266 A C -1.176 176.370 177.584 -0.065 0.000 1.041 266 A CA -0.649 51.339 52.037 -0.082 0.000 0.711 266 A CB 1.537 20.345 19.000 -0.319 0.000 1.240 266 A HN 0.499 nan 8.150 nan 0.000 0.420 267 L N 2.949 124.124 121.223 -0.081 0.000 2.292 267 L HA 0.740 5.080 4.340 0.000 0.000 0.284 267 L C -0.530 176.278 176.870 -0.103 0.000 1.065 267 L CA -0.312 54.483 54.840 -0.075 0.000 0.806 267 L CB 0.965 42.991 42.059 -0.054 0.000 1.175 267 L HN 0.667 nan 8.230 nan 0.000 0.431 268 I N 5.134 125.611 120.570 -0.154 0.000 2.465 268 I HA 0.545 4.715 4.170 0.000 0.000 0.291 268 I C -1.354 174.512 176.117 -0.417 0.000 1.014 268 I CA -0.646 60.478 61.300 -0.293 0.000 1.093 268 I CB 1.814 39.595 38.000 -0.366 0.000 1.267 268 I HN 0.330 nan 8.210 nan 0.000 0.431 269 V N 7.834 127.497 119.914 -0.418 0.000 2.417 269 V HA 0.342 4.462 4.120 0.000 0.000 0.291 269 V C -1.130 174.603 176.094 -0.602 0.000 1.024 269 V CA -0.426 61.653 62.300 -0.369 0.000 0.861 269 V CB 1.372 33.156 31.823 -0.065 0.000 0.985 269 V HN 0.517 nan 8.190 nan 0.000 0.436 270 Y N 2.440 122.620 120.300 -0.201 0.000 2.595 270 Y HA 0.447 4.997 4.550 0.000 0.000 0.336 270 Y C 0.273 176.033 175.900 -0.233 0.000 0.996 270 Y CA -0.850 57.105 58.100 -0.242 0.000 1.260 270 Y CB 0.734 39.065 38.460 -0.216 0.000 1.108 270 Y HN 0.518 nan 8.280 nan 0.000 0.509 271 D N 4.354 124.623 120.400 -0.218 0.000 2.462 271 D HA 0.137 4.777 4.640 0.000 0.000 0.249 271 D C -1.123 175.113 176.300 -0.107 0.000 1.117 271 D CA -0.238 53.664 54.000 -0.164 0.000 0.900 271 D CB 0.339 41.007 40.800 -0.219 0.000 1.039 271 D HN 0.708 nan 8.370 nan 0.000 0.516 272 D N 1.485 121.859 120.400 -0.043 0.000 2.559 272 D HA 0.137 4.777 4.640 0.000 0.000 0.250 272 D C 0.892 177.177 176.300 -0.025 0.000 1.135 272 D CA -0.642 53.338 54.000 -0.033 0.000 0.955 272 D CB 1.332 42.116 40.800 -0.027 0.000 1.442 272 D HN 0.149 nan 8.370 nan 0.000 0.471 273 L N 0.206 121.388 121.223 -0.068 0.000 2.418 273 L HA -0.065 4.275 4.340 0.000 0.000 0.218 273 L C 2.256 179.115 176.870 -0.017 0.000 1.125 273 L CA 0.468 55.242 54.840 -0.112 0.000 0.835 273 L CB -0.167 41.667 42.059 -0.374 0.000 0.953 273 L HN 0.354 nan 8.230 nan 0.000 0.454 274 S N -0.195 115.498 115.700 -0.012 0.000 2.383 274 S HA -0.119 4.351 4.470 0.000 0.000 0.227 274 S C 1.938 176.608 174.600 0.117 0.000 1.026 274 S CA 1.055 59.287 58.200 0.054 0.000 0.981 274 S CB 0.051 63.272 63.200 0.035 0.000 0.818 274 S HN 0.357 nan 8.310 nan 0.000 0.472 275 K N 0.981 121.433 120.400 0.087 0.000 2.062 275 K HA -0.069 4.251 4.320 0.000 0.000 0.205 275 K C 2.397 179.080 176.600 0.138 0.000 1.051 275 K CA 0.775 57.123 56.287 0.102 0.000 0.941 275 K CB -0.248 32.293 32.500 0.067 0.000 0.719 275 K HN 0.356 nan 8.250 nan 0.000 0.440 276 Q N 0.800 120.678 119.800 0.130 0.000 2.030 276 Q HA -0.176 4.164 4.340 0.000 0.000 0.204 276 Q C 2.092 178.242 176.000 0.249 0.000 0.986 276 Q CA 1.805 57.710 55.803 0.170 0.000 0.843 276 Q CB -0.145 28.655 28.738 0.104 0.000 0.904 276 Q HN 0.308 nan 8.270 nan 0.000 0.420 277 A N -0.104 122.879 122.820 0.272 0.000 1.978 277 A HA -0.144 4.176 4.320 0.000 0.000 0.220 277 A C 2.185 180.032 177.584 0.438 0.000 1.170 277 A CA 1.588 53.811 52.037 0.311 0.000 0.636 277 A CB -0.578 18.587 19.000 0.276 0.000 0.810 277 A HN 0.318 nan 8.150 nan 0.000 0.448 278 V N -0.679 119.446 119.914 0.352 0.000 2.488 278 V HA -0.133 3.987 4.120 0.000 0.000 0.246 278 V C 2.984 179.191 176.094 0.188 0.000 1.046 278 V CA 1.648 64.112 62.300 0.272 0.000 1.053 278 V CB -0.822 31.119 31.823 0.197 0.000 0.679 278 V HN 0.608 nan 8.190 nan 0.000 0.458 279 A N -1.067 121.875 122.820 0.204 0.000 1.930 279 A HA -0.246 4.074 4.320 0.000 0.000 0.217 279 A C 2.128 179.837 177.584 0.210 0.000 1.175 279 A CA 1.804 53.952 52.037 0.184 0.000 0.627 279 A CB -0.692 18.430 19.000 0.203 0.000 0.815 279 A HN 0.623 nan 8.150 nan 0.000 0.443 280 Y N 0.098 120.487 120.300 0.147 0.000 2.373 280 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 280 Y C 2.368 178.308 175.900 0.068 0.000 1.129 280 Y CA 1.597 59.761 58.100 0.107 0.000 1.226 280 Y CB -0.194 38.355 38.460 0.148 0.000 1.000 280 Y HN 0.295 nan 8.280 nan 0.000 0.549 281 R N 0.082 120.641 120.500 0.099 0.000 2.193 281 R HA -0.140 4.200 4.340 0.000 0.000 0.213 281 R C 2.274 178.513 176.300 -0.101 0.000 1.055 281 R CA 1.076 57.161 56.100 -0.025 0.000 0.995 281 R CB -0.146 30.137 30.300 -0.028 0.000 0.893 281 R HN 0.487 nan 8.270 nan 0.000 0.459 282 Q N 0.618 120.381 119.800 -0.062 0.000 2.046 282 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 282 Q C 2.073 178.002 176.000 -0.117 0.000 0.975 282 Q CA 1.353 57.114 55.803 -0.069 0.000 0.836 282 Q CB -0.003 28.721 28.738 -0.023 0.000 0.896 282 Q HN 0.396 nan 8.270 nan 0.000 0.428 283 L N 0.127 121.249 121.223 -0.169 0.000 2.046 283 L HA -0.168 4.172 4.340 0.000 0.000 0.208 283 L C 2.736 179.437 176.870 -0.281 0.000 1.077 283 L CA 1.197 55.894 54.840 -0.238 0.000 0.747 283 L CB -0.639 41.221 42.059 -0.331 0.000 0.896 283 L HN 0.241 nan 8.230 nan 0.000 0.432 284 S N 0.379 115.866 115.700 -0.355 0.000 2.356 284 S HA -0.136 4.334 4.470 0.000 0.000 0.223 284 S C 1.968 176.471 174.600 -0.162 0.000 1.032 284 S CA 1.311 59.336 58.200 -0.293 0.000 1.005 284 S CB -0.181 62.855 63.200 -0.273 0.000 0.867 284 S HN 0.322 nan 8.310 nan 0.000 0.449 285 L N 0.852 121.995 121.223 -0.133 0.000 2.179 285 L HA 0.092 4.432 4.340 0.000 0.000 0.208 285 L C 2.298 179.118 176.870 -0.085 0.000 1.096 285 L CA 0.655 55.438 54.840 -0.094 0.000 0.779 285 L CB -0.446 41.561 42.059 -0.087 0.000 0.922 285 L HN 0.296 nan 8.230 nan 0.000 0.443 286 L N -0.467 120.699 121.223 -0.095 0.000 2.291 286 L HA -0.137 4.203 4.340 0.000 0.000 0.214 286 L C 1.959 178.780 176.870 -0.081 0.000 1.120 286 L CA 0.824 55.615 54.840 -0.082 0.000 0.799 286 L CB -0.208 41.801 42.059 -0.083 0.000 0.925 286 L HN 0.282 nan 8.230 nan 0.000 0.446 287 L N -0.525 120.639 121.223 -0.098 0.000 2.611 287 L HA 0.099 4.439 4.340 0.000 0.000 0.229 287 L C 1.090 177.921 176.870 -0.065 0.000 1.137 287 L CA 0.064 54.853 54.840 -0.086 0.000 0.901 287 L CB -0.130 41.864 42.059 -0.110 0.000 1.098 287 L HN 0.240 nan 8.230 nan 0.000 0.456 288 R N 0.723 121.186 120.500 -0.061 0.000 3.641 288 R HA -0.163 4.177 4.340 0.000 0.000 0.286 288 R C -0.392 175.884 176.300 -0.040 0.000 1.153 288 R CA 0.164 56.237 56.100 -0.046 0.000 0.775 288 R CB -0.789 29.491 30.300 -0.035 0.000 1.215 288 R HN 0.141 nan 8.270 nan 0.000 0.474 289 R N 0.698 121.167 120.500 -0.051 0.000 2.442 289 R HA 0.171 4.511 4.340 0.000 0.000 0.291 289 R C -2.209 174.078 176.300 -0.023 0.000 1.069 289 R CA -1.921 54.158 56.100 -0.035 0.000 1.022 289 R CB 0.240 30.512 30.300 -0.047 0.000 0.976 289 R HN 0.089 nan 8.270 nan 0.000 0.443 290 P HA 0.062 nan 4.420 nan 0.000 0.262 290 P C -2.135 175.169 177.300 0.006 0.000 1.199 290 P CA -0.660 62.438 63.100 -0.003 0.000 0.763 290 P CB 0.064 31.766 31.700 0.004 0.000 0.790 291 P HA 0.278 nan 4.420 nan 0.000 0.281 291 P C 0.196 177.498 177.300 0.004 0.000 1.249 291 P CA -0.088 63.013 63.100 0.002 0.000 0.810 291 P CB 1.569 33.254 31.700 -0.025 0.000 1.008 292 G N 1.750 110.559 108.800 0.016 0.000 3.387 292 G HA2 0.239 4.199 3.960 0.000 0.000 0.194 292 G HA3 0.239 4.199 3.960 0.000 0.000 0.194 292 G C -0.304 174.563 174.900 -0.056 0.000 1.417 292 G CA -0.631 44.456 45.100 -0.021 0.000 0.777 292 G HN 0.385 nan 8.290 nan 0.000 0.721 293 R N 1.386 121.787 120.500 -0.165 0.000 2.538 293 R HA 0.122 4.462 4.340 0.000 0.000 0.282 293 R C -0.002 176.299 176.300 0.003 0.000 1.009 293 R CA 0.593 56.558 56.100 -0.225 0.000 1.063 293 R CB 0.051 29.937 30.300 -0.691 0.000 0.945 293 R HN 0.689 nan 8.270 nan 0.000 0.414 294 E N 1.836 122.069 120.200 0.054 0.000 2.450 294 E HA -0.338 4.012 4.350 0.000 0.000 0.244 294 E C 0.362 176.963 176.600 0.001 0.000 1.226 294 E CA 0.496 56.974 56.400 0.130 0.000 0.720 294 E CB -1.127 28.785 29.700 0.354 0.000 1.254 294 E HN 0.868 nan 8.360 nan 0.000 0.399 295 A N -2.333 120.469 122.820 -0.029 0.000 2.979 295 A HA -0.306 4.014 4.320 0.000 0.000 0.260 295 A C 0.019 177.534 177.584 -0.114 0.000 1.282 295 A CA 1.709 53.690 52.037 -0.093 0.000 0.971 295 A CB -2.072 16.843 19.000 -0.141 0.000 1.124 295 A HN 0.450 nan 8.150 nan 0.000 0.826 296 Y N 0.542 120.880 120.300 0.064 0.000 2.304 296 Y HA 0.474 5.024 4.550 0.000 0.000 0.327 296 Y C -1.003 174.976 175.900 0.132 0.000 1.209 296 Y CA -1.299 56.889 58.100 0.147 0.000 1.299 296 Y CB 0.459 39.109 38.460 0.317 0.000 1.249 296 Y HN 0.245 nan 8.280 nan 0.000 0.519 297 P HA 0.065 nan 4.420 nan 0.000 0.286 297 P C 0.464 177.936 177.300 0.288 0.000 1.293 297 P CA -0.013 63.226 63.100 0.232 0.000 0.770 297 P CB 0.766 32.585 31.700 0.198 0.000 1.206 298 G N -0.028 108.905 108.800 0.221 0.000 2.430 298 G HA2 -0.152 3.808 3.960 0.000 0.000 0.216 298 G HA3 -0.152 3.808 3.960 0.000 0.000 0.216 298 G C 0.872 175.938 174.900 0.277 0.000 1.146 298 G CA 0.490 45.724 45.100 0.222 0.000 0.793 298 G HN 0.647 nan 8.290 nan 0.000 0.537 299 D N 0.474 121.054 120.400 0.300 0.000 2.328 299 D HA 0.053 4.693 4.640 0.000 0.000 0.221 299 D C 1.953 178.435 176.300 0.302 0.000 1.072 299 D CA -0.160 54.047 54.000 0.344 0.000 0.850 299 D CB 0.194 41.213 40.800 0.365 0.000 0.922 299 D HN 0.133 nan 8.370 nan 0.000 0.516 300 V N 0.142 120.237 119.914 0.301 0.000 2.626 300 V HA -0.153 3.967 4.120 0.000 0.000 0.252 300 V C 1.877 177.935 176.094 -0.060 0.000 1.067 300 V CA 1.220 63.601 62.300 0.135 0.000 1.081 300 V CB -0.803 31.177 31.823 0.262 0.000 0.686 300 V HN 0.208 nan 8.190 nan 0.000 0.468 301 F N -0.057 119.866 119.950 -0.045 0.000 2.084 301 F HA -0.205 4.322 4.527 0.000 0.000 0.296 301 F C 2.195 178.012 175.800 0.028 0.000 1.111 301 F CA 2.366 60.337 58.000 -0.048 0.000 1.224 301 F CB -0.661 38.334 39.000 -0.008 0.000 0.991 301 F HN 0.322 nan 8.300 nan 0.000 0.471 302 Y N 1.037 121.410 120.300 0.122 0.000 2.207 302 Y HA -0.241 4.309 4.550 0.000 0.000 0.287 302 Y C 2.226 178.055 175.900 -0.119 0.000 1.156 302 Y CA 1.652 59.770 58.100 0.030 0.000 1.182 302 Y CB -1.073 37.469 38.460 0.136 0.000 0.979 302 Y HN 0.275 nan 8.280 nan 0.000 0.521 303 L N 0.056 121.108 121.223 -0.286 0.000 2.010 303 L HA -0.339 4.001 4.340 0.000 0.000 0.219 303 L C 2.103 178.726 176.870 -0.411 0.000 1.077 303 L CA 2.721 57.298 54.840 -0.437 0.000 0.773 303 L CB -1.071 40.586 42.059 -0.670 0.000 0.892 303 L HN 0.414 nan 8.230 nan 0.000 0.436 304 H N -1.439 117.405 119.070 -0.377 0.000 2.415 304 H HA -0.014 4.542 4.556 0.000 0.000 0.297 304 H C 2.407 177.463 175.328 -0.453 0.000 1.048 304 H CA 0.974 56.749 56.048 -0.454 0.000 1.365 304 H CB -0.065 29.430 29.762 -0.445 0.000 1.421 304 H HN 0.595 nan 8.280 nan 0.000 0.533 305 S N 1.637 117.099 115.700 -0.397 0.000 2.368 305 S HA -0.243 4.227 4.470 0.000 0.000 0.225 305 S C 2.092 176.597 174.600 -0.158 0.000 1.030 305 S CA 1.344 59.349 58.200 -0.325 0.000 0.999 305 S CB -0.262 62.727 63.200 -0.352 0.000 0.844 305 S HN 0.571 nan 8.310 nan 0.000 0.459 306 R N 0.697 121.085 120.500 -0.187 0.000 2.148 306 R HA 0.173 4.513 4.340 0.000 0.000 0.223 306 R C 2.314 178.583 176.300 -0.052 0.000 1.088 306 R CA 1.062 57.103 56.100 -0.100 0.000 0.985 306 R CB -0.677 29.494 30.300 -0.215 0.000 0.880 306 R HN 0.456 nan 8.270 nan 0.000 0.451 307 L N 0.997 122.133 121.223 -0.145 0.000 2.056 307 L HA 0.024 4.364 4.340 0.000 0.000 0.207 307 L C 1.936 178.677 176.870 -0.216 0.000 1.078 307 L CA 1.565 56.235 54.840 -0.284 0.000 0.749 307 L CB -0.101 41.526 42.059 -0.721 0.000 0.901 307 L HN 0.229 nan 8.230 nan 0.000 0.433 308 L N -1.046 120.050 121.223 -0.211 0.000 2.375 308 L HA 0.025 4.365 4.340 0.000 0.000 0.215 308 L C 2.408 179.244 176.870 -0.056 0.000 1.108 308 L CA 0.219 54.978 54.840 -0.134 0.000 0.830 308 L CB -0.552 41.407 42.059 -0.166 0.000 0.959 308 L HN 0.255 nan 8.230 nan 0.000 0.457 309 E N 0.839 121.011 120.200 -0.046 0.000 2.204 309 E HA -0.185 4.165 4.350 0.000 0.000 0.195 309 E C 2.080 178.688 176.600 0.014 0.000 0.990 309 E CA 0.922 57.321 56.400 -0.002 0.000 0.821 309 E CB 0.064 29.776 29.700 0.021 0.000 0.750 309 E HN 0.431 nan 8.360 nan 0.000 0.477 310 R N 0.152 120.660 120.500 0.013 0.000 2.280 310 R HA 0.061 4.401 4.340 0.000 0.000 0.207 310 R C 0.669 176.994 176.300 0.042 0.000 1.043 310 R CA 0.400 56.521 56.100 0.035 0.000 1.006 310 R CB 0.194 30.521 30.300 0.046 0.000 0.885 310 R HN -0.082 nan 8.270 nan 0.000 0.467 311 A N 0.907 123.749 122.820 0.036 0.000 2.276 311 A HA 0.692 5.012 4.320 0.000 0.000 0.300 311 A C -0.433 177.165 177.584 0.023 0.000 1.235 311 A CA -0.134 51.926 52.037 0.038 0.000 0.867 311 A CB 0.617 19.645 19.000 0.046 0.000 1.137 311 A HN 0.257 nan 8.150 nan 0.000 0.527 312 A N 2.395 125.228 122.820 0.022 0.000 2.586 312 A HA 0.703 5.023 4.320 0.000 0.000 0.291 312 A C -0.930 176.660 177.584 0.010 0.000 1.062 312 A CA -0.755 51.290 52.037 0.013 0.000 0.666 312 A CB 0.934 19.946 19.000 0.019 0.000 1.281 312 A HN 0.896 nan 8.150 nan 0.000 0.421 313 K N 1.112 121.509 120.400 -0.004 0.000 2.240 313 K HA 0.696 5.016 4.320 0.000 0.000 0.271 313 K C -1.059 175.549 176.600 0.013 0.000 1.018 313 K CA -0.234 56.048 56.287 -0.009 0.000 0.874 313 K CB 0.301 32.766 32.500 -0.060 0.000 1.098 313 K HN 0.566 nan 8.250 nan 0.000 0.458 314 L N 2.371 123.611 121.223 0.027 0.000 2.468 314 L HA 0.389 4.729 4.340 0.000 0.000 0.254 314 L C 0.583 177.475 176.870 0.037 0.000 1.171 314 L CA -0.563 54.294 54.840 0.029 0.000 0.809 314 L CB 1.113 43.186 42.059 0.024 0.000 1.155 314 L HN 0.859 nan 8.230 nan 0.000 0.473 315 S N -1.109 114.610 115.700 0.032 0.000 2.655 315 S HA 0.182 4.652 4.470 0.000 0.000 0.265 315 S C 0.781 175.403 174.600 0.036 0.000 1.240 315 S CA -0.724 57.498 58.200 0.036 0.000 0.986 315 S CB 0.812 64.028 63.200 0.026 0.000 0.985 315 S HN 0.629 nan 8.310 nan 0.000 0.562 316 E N 0.574 120.796 120.200 0.036 0.000 2.070 316 E HA -0.204 4.146 4.350 0.000 0.000 0.197 316 E C 1.734 178.344 176.600 0.017 0.000 1.004 316 E CA 1.055 57.473 56.400 0.030 0.000 0.805 316 E CB -0.157 29.557 29.700 0.023 0.000 0.744 316 E HN 0.497 nan 8.360 nan 0.000 0.451 317 K N 0.700 121.106 120.400 0.011 0.000 2.360 317 K HA -0.142 4.178 4.320 0.000 0.000 0.201 317 K C 1.068 177.666 176.600 -0.003 0.000 1.046 317 K CA 0.860 57.148 56.287 0.003 0.000 0.945 317 K CB 0.232 32.734 32.500 0.003 0.000 0.750 317 K HN 0.106 nan 8.250 nan 0.000 0.464 318 E N -1.191 119.009 120.200 -0.000 0.000 2.498 318 E HA 0.094 4.444 4.350 0.000 0.000 0.203 318 E C 0.871 177.460 176.600 -0.018 0.000 1.013 318 E CA 0.502 56.896 56.400 -0.010 0.000 0.927 318 E CB 0.967 30.665 29.700 -0.003 0.000 1.012 318 E HN 0.428 nan 8.360 nan 0.000 0.482 319 G N 1.181 109.976 108.800 -0.009 0.000 2.179 319 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 319 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 319 G C 0.558 175.465 174.900 0.012 0.000 0.990 319 G CA 0.156 45.246 45.100 -0.016 0.000 0.646 319 G HN 0.095 nan 8.290 nan 0.000 0.517 320 S N -1.162 114.563 115.700 0.041 0.000 3.445 320 S HA -0.134 4.336 4.470 0.000 0.000 0.319 320 S C 1.374 176.068 174.600 0.157 0.000 1.209 320 S CA 1.686 59.940 58.200 0.089 0.000 0.934 320 S CB -1.413 61.854 63.200 0.112 0.000 0.999 320 S HN 2.153 nan 8.310 nan 0.000 0.582 321 G N 0.696 109.560 108.800 0.105 0.000 2.477 321 G HA2 0.657 4.617 3.960 0.000 0.000 0.304 321 G HA3 0.657 4.617 3.960 0.000 0.000 0.304 321 G C -0.275 174.742 174.900 0.194 0.000 1.175 321 G CA 0.157 45.348 45.100 0.152 0.000 0.907 321 G HN 1.007 nan 8.290 nan 0.000 0.509 322 S N -0.685 115.201 115.700 0.310 0.000 2.536 322 S HA 0.563 5.033 4.470 0.000 0.000 0.271 322 S C -1.322 173.351 174.600 0.122 0.000 1.134 322 S CA -0.791 57.499 58.200 0.149 0.000 0.897 322 S CB 1.907 65.124 63.200 0.030 0.000 1.094 322 S HN 0.728 nan 8.310 nan 0.000 0.473 323 L N 2.528 123.794 121.223 0.071 0.000 2.265 323 L HA 0.641 4.981 4.340 0.000 0.000 0.289 323 L C -0.550 176.330 176.870 0.017 0.000 1.033 323 L CA 0.378 55.250 54.840 0.054 0.000 0.814 323 L CB 1.143 43.242 42.059 0.067 0.000 1.203 323 L HN 0.925 nan 8.230 nan 0.000 0.423 324 T N 4.568 119.116 114.554 -0.009 0.000 2.794 324 T HA 0.800 5.150 4.350 0.000 0.000 0.280 324 T C -0.332 174.348 174.700 -0.034 0.000 0.987 324 T CA -0.413 61.669 62.100 -0.031 0.000 0.993 324 T CB 1.441 70.272 68.868 -0.061 0.000 0.939 324 T HN 0.739 nan 8.240 nan 0.000 0.449 325 A N 3.426 126.238 122.820 -0.013 0.000 2.331 325 A HA 0.754 5.074 4.320 0.000 0.000 0.320 325 A C -0.486 177.096 177.584 -0.002 0.000 1.138 325 A CA -0.736 51.302 52.037 0.002 0.000 0.790 325 A CB 0.565 19.640 19.000 0.124 0.000 1.206 325 A HN 0.876 nan 8.150 nan 0.000 0.470 326 L N 4.769 125.969 121.223 -0.038 0.000 2.435 326 L HA 0.332 4.672 4.340 0.000 0.000 0.253 326 L C -2.331 174.544 176.870 0.008 0.000 1.087 326 L CA -1.700 53.131 54.840 -0.016 0.000 0.950 326 L CB 1.414 43.459 42.059 -0.024 0.000 1.304 326 L HN 0.488 nan 8.230 nan 0.000 0.453 327 P HA 0.218 nan 4.420 nan 0.000 0.282 327 P C -0.550 176.747 177.300 -0.004 0.000 1.249 327 P CA -0.258 62.905 63.100 0.106 0.000 0.806 327 P CB 2.115 33.844 31.700 0.048 0.000 0.984 328 V N 3.942 123.842 119.914 -0.022 0.000 2.483 328 V HA 0.431 4.552 4.120 0.000 0.000 0.295 328 V C 0.411 176.461 176.094 -0.074 0.000 1.035 328 V CA -0.606 61.666 62.300 -0.045 0.000 0.896 328 V CB 1.581 33.384 31.823 -0.033 0.000 0.986 328 V HN 0.427 nan 8.190 nan 0.000 0.447 329 I N 3.020 123.546 120.570 -0.074 0.000 2.545 329 I HA 0.480 4.650 4.170 0.000 0.000 0.292 329 I C -0.232 175.850 176.117 -0.059 0.000 1.040 329 I CA -0.498 60.757 61.300 -0.074 0.000 1.068 329 I CB 2.159 40.110 38.000 -0.082 0.000 1.251 329 I HN 0.788 nan 8.210 nan 0.000 0.424 330 E N 3.768 123.945 120.200 -0.038 0.000 2.151 330 E HA 0.464 4.814 4.350 0.000 0.000 0.275 330 E C -0.555 176.042 176.600 -0.005 0.000 0.936 330 E CA -0.434 55.946 56.400 -0.033 0.000 0.777 330 E CB 1.268 30.957 29.700 -0.019 0.000 1.108 330 E HN 0.700 nan 8.360 nan 0.000 0.401 331 T N 1.762 116.311 114.554 -0.009 0.000 2.927 331 T HA 0.376 4.726 4.350 0.000 0.000 0.281 331 T C -0.222 174.499 174.700 0.034 0.000 0.998 331 T CA -1.082 61.038 62.100 0.034 0.000 1.019 331 T CB 1.413 70.325 68.868 0.073 0.000 1.061 331 T HN 0.284 nan 8.240 nan 0.000 0.518 332 Q N 0.628 120.462 119.800 0.056 0.000 2.372 332 Q HA 0.477 4.817 4.340 0.000 0.000 0.259 332 Q C 1.016 177.049 176.000 0.054 0.000 0.993 332 Q CA 0.074 55.906 55.803 0.050 0.000 0.854 332 Q CB 0.919 29.691 28.738 0.057 0.000 1.231 332 Q HN 1.317 nan 8.270 nan 0.000 0.462 333 G N 1.799 110.625 108.800 0.043 0.000 2.179 333 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 333 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 333 G C 0.760 175.706 174.900 0.077 0.000 1.010 333 G CA 0.654 45.782 45.100 0.047 0.000 0.736 333 G HN 1.340 nan 8.290 nan 0.000 0.513 334 G N -1.074 107.792 108.800 0.111 0.000 2.141 334 G HA2 -0.160 3.800 3.960 0.000 0.000 0.242 334 G HA3 -0.160 3.800 3.960 0.000 0.000 0.242 334 G C 0.060 175.081 174.900 0.202 0.000 0.982 334 G CA 0.883 46.114 45.100 0.218 0.000 0.662 334 G HN 1.397 nan 8.290 nan 0.000 0.527 335 D N 0.459 120.939 120.400 0.134 0.000 2.338 335 D HA 0.425 5.065 4.640 0.000 0.000 0.255 335 D C 1.681 178.054 176.300 0.122 0.000 1.237 335 D CA 0.465 54.527 54.000 0.104 0.000 0.883 335 D CB 1.105 41.953 40.800 0.080 0.000 1.087 335 D HN 0.633 nan 8.370 nan 0.000 0.485 336 V N 1.056 121.030 119.914 0.100 0.000 3.650 336 V HA 0.098 4.218 4.120 0.000 0.000 0.271 336 V C 1.590 177.720 176.094 0.059 0.000 1.281 336 V CA 0.352 62.706 62.300 0.090 0.000 1.120 336 V CB 0.167 32.019 31.823 0.048 0.000 0.856 336 V HN 0.337 nan 8.190 nan 0.000 0.443 337 S N 1.195 116.927 115.700 0.054 0.000 2.461 337 S HA 0.350 4.820 4.470 0.000 0.000 0.228 337 S C 1.446 176.097 174.600 0.086 0.000 1.005 337 S CA 0.652 58.887 58.200 0.058 0.000 0.942 337 S CB -0.317 62.910 63.200 0.046 0.000 0.776 337 S HN 0.949 nan 8.310 nan 0.000 0.514 338 A N 0.910 123.786 122.820 0.094 0.000 2.547 338 A HA 0.154 4.474 4.320 0.000 0.000 0.233 338 A C 0.907 178.583 177.584 0.154 0.000 1.067 338 A CA -0.087 52.025 52.037 0.124 0.000 0.763 338 A CB -0.244 18.826 19.000 0.116 0.000 1.007 338 A HN 0.347 nan 8.150 nan 0.000 0.506 339 Y N 1.825 122.138 120.300 0.021 0.000 1.979 339 Y HA -0.275 4.275 4.550 0.000 0.000 0.262 339 Y C 2.071 177.952 175.900 -0.033 0.000 1.142 339 Y CA 2.492 60.587 58.100 -0.007 0.000 1.096 339 Y CB -0.339 38.104 38.460 -0.029 0.000 0.958 339 Y HN 0.546 nan 8.280 nan 0.000 0.484 340 I N 0.389 120.849 120.570 -0.184 0.000 2.208 340 I HA -0.233 3.937 4.170 0.000 0.000 0.245 340 I C -0.425 175.612 176.117 -0.134 0.000 1.097 340 I CA 1.513 62.659 61.300 -0.257 0.000 1.363 340 I CB -2.935 34.924 38.000 -0.235 0.000 1.051 340 I HN 0.230 nan 8.210 nan 0.000 0.413 341 P HA -0.164 nan 4.420 nan 0.000 0.214 341 P C 2.000 179.293 177.300 -0.012 0.000 1.163 341 P CA 2.653 65.742 63.100 -0.018 0.000 0.889 341 P CB -0.259 31.463 31.700 0.037 0.000 0.790 342 T N -3.468 111.091 114.554 0.008 0.000 2.777 342 T HA -0.126 4.224 4.350 0.000 0.000 0.266 342 T C 1.800 176.522 174.700 0.038 0.000 1.040 342 T CA 1.265 63.382 62.100 0.029 0.000 1.141 342 T CB -1.179 67.722 68.868 0.055 0.000 0.868 342 T HN -0.092 nan 8.240 nan 0.000 0.444 343 N N 1.525 120.221 118.700 -0.006 0.000 2.037 343 N HA -0.095 4.645 4.740 0.000 0.000 0.196 343 N C 1.943 177.493 175.510 0.068 0.000 1.034 343 N CA 1.702 54.820 53.050 0.114 0.000 0.861 343 N CB -0.865 37.590 38.487 -0.053 0.000 1.039 343 N HN 0.406 nan 8.380 nan 0.000 0.427 344 V N 1.060 120.930 119.914 -0.073 0.000 2.667 344 V HA -0.062 4.058 4.120 0.000 0.000 0.252 344 V C 2.200 178.257 176.094 -0.062 0.000 1.065 344 V CA 0.775 62.987 62.300 -0.146 0.000 1.083 344 V CB -0.337 31.326 31.823 -0.266 0.000 0.692 344 V HN 0.224 nan 8.190 nan 0.000 0.468 345 I N 1.413 121.977 120.570 -0.010 0.000 2.252 345 I HA -0.190 3.980 4.170 0.000 0.000 0.245 345 I C 2.519 178.662 176.117 0.044 0.000 1.102 345 I CA 1.793 63.104 61.300 0.017 0.000 1.385 345 I CB -0.311 37.706 38.000 0.028 0.000 1.064 345 I HN 0.471 nan 8.210 nan 0.000 0.414 346 S N 0.099 115.855 115.700 0.093 0.000 2.603 346 S HA 0.063 4.533 4.470 0.000 0.000 0.229 346 S C 1.579 176.277 174.600 0.163 0.000 0.972 346 S CA 0.460 58.747 58.200 0.145 0.000 0.935 346 S CB -0.420 62.903 63.200 0.204 0.000 0.769 346 S HN 0.426 nan 8.310 nan 0.000 0.536 347 I N 1.497 122.113 120.570 0.076 0.000 2.900 347 I HA 0.050 4.220 4.170 0.000 0.000 0.251 347 I C 1.416 177.526 176.117 -0.011 0.000 1.102 347 I CA 0.551 61.852 61.300 0.001 0.000 1.457 347 I CB -0.647 37.265 38.000 -0.146 0.000 1.285 347 I HN 0.295 nan 8.210 nan 0.000 0.459 348 T N -1.049 113.489 114.554 -0.027 0.000 2.701 348 T HA 0.032 4.382 4.350 0.000 0.000 0.303 348 T C 0.251 174.951 174.700 0.001 0.000 1.030 348 T CA -0.309 61.778 62.100 -0.021 0.000 1.010 348 T CB 0.503 69.353 68.868 -0.030 0.000 1.007 348 T HN 0.074 nan 8.240 nan 0.000 0.532 349 D N 0.966 121.367 120.400 0.002 0.000 2.889 349 D HA 0.411 5.051 4.640 0.000 0.000 0.243 349 D C 1.066 177.373 176.300 0.012 0.000 1.270 349 D CA 0.473 54.478 54.000 0.008 0.000 0.838 349 D CB -0.415 40.388 40.800 0.004 0.000 1.040 349 D HN 0.981 nan 8.370 nan 0.000 0.480 350 G N 1.344 110.153 108.800 0.015 0.000 2.422 350 G HA2 0.015 3.975 3.960 0.000 0.000 0.607 350 G HA3 0.015 3.975 3.960 0.000 0.000 0.607 350 G C -1.489 173.426 174.900 0.026 0.000 1.270 350 G CA -0.928 44.185 45.100 0.022 0.000 0.992 350 G HN 0.189 nan 8.290 nan 0.000 0.499 351 Q N -0.966 118.859 119.800 0.042 0.000 2.386 351 Q HA 0.564 4.904 4.340 0.000 0.000 0.274 351 Q C -1.307 174.744 176.000 0.084 0.000 1.011 351 Q CA -0.883 54.955 55.803 0.059 0.000 0.867 351 Q CB 1.299 30.084 28.738 0.078 0.000 1.409 351 Q HN 1.041 nan 8.270 nan 0.000 0.395 352 I N 2.692 123.306 120.570 0.075 0.000 2.281 352 I HA 0.315 4.485 4.170 0.000 0.000 0.293 352 I C -0.417 175.767 176.117 0.112 0.000 1.085 352 I CA -0.572 60.781 61.300 0.087 0.000 1.257 352 I CB 0.178 38.207 38.000 0.049 0.000 1.430 352 I HN 0.496 nan 8.210 nan 0.000 0.489 353 F N 7.719 127.678 119.950 0.015 0.000 2.411 353 F HA 0.520 5.047 4.527 0.000 0.000 0.350 353 F C -0.617 175.197 175.800 0.023 0.000 1.114 353 F CA -0.467 57.541 58.000 0.013 0.000 1.135 353 F CB 0.690 39.698 39.000 0.014 0.000 1.120 353 F HN 0.248 nan 8.300 nan 0.000 0.495 354 L N 6.452 127.330 121.223 -0.576 0.000 2.277 354 L HA 0.314 4.655 4.340 0.000 0.000 0.284 354 L C -0.193 176.383 176.870 -0.490 0.000 1.028 354 L CA -0.361 54.274 54.840 -0.342 0.000 0.835 354 L CB 1.230 43.151 42.059 -0.230 0.000 1.215 354 L HN 0.613 nan 8.230 nan 0.000 0.425 355 E N 1.948 122.093 120.200 -0.092 0.000 2.259 355 E HA 0.257 4.607 4.350 0.000 0.000 0.281 355 E C 0.763 177.419 176.600 0.093 0.000 1.037 355 E CA -0.039 56.422 56.400 0.102 0.000 0.854 355 E CB 1.658 31.561 29.700 0.338 0.000 1.051 355 E HN 0.726 nan 8.360 nan 0.000 0.409 356 A N 4.465 127.324 122.820 0.066 0.000 1.933 356 A HA -0.230 4.090 4.320 0.000 0.000 0.218 356 A C 1.918 179.626 177.584 0.206 0.000 1.175 356 A CA 1.821 53.925 52.037 0.111 0.000 0.628 356 A CB -0.388 18.641 19.000 0.050 0.000 0.814 356 A HN 0.904 nan 8.150 nan 0.000 0.444 357 E N -0.100 120.200 120.200 0.167 0.000 2.058 357 E HA -0.204 4.146 4.350 0.000 0.000 0.194 357 E C 1.828 178.552 176.600 0.206 0.000 0.997 357 E CA 1.452 57.957 56.400 0.175 0.000 0.801 357 E CB -0.263 29.511 29.700 0.122 0.000 0.746 357 E HN 0.614 nan 8.360 nan 0.000 0.450 358 L N -0.278 121.055 121.223 0.183 0.000 2.093 358 L HA -0.100 4.240 4.340 0.000 0.000 0.208 358 L C 2.334 179.300 176.870 0.161 0.000 1.085 358 L CA 0.926 55.859 54.840 0.154 0.000 0.755 358 L CB -0.370 41.778 42.059 0.148 0.000 0.904 358 L HN 0.219 nan 8.230 nan 0.000 0.435 359 F N -0.480 119.512 119.950 0.071 0.000 2.113 359 F HA -0.305 4.222 4.527 0.000 0.000 0.297 359 F C 2.549 178.393 175.800 0.072 0.000 1.103 359 F CA 1.586 59.619 58.000 0.054 0.000 1.248 359 F CB -0.347 38.677 39.000 0.040 0.000 0.999 359 F HN 0.056 nan 8.300 nan 0.000 0.475 360 Y N 1.041 121.436 120.300 0.158 0.000 2.293 360 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 360 Y C 2.273 178.162 175.900 -0.018 0.000 1.137 360 Y CA 1.654 59.791 58.100 0.062 0.000 1.202 360 Y CB -0.490 38.029 38.460 0.098 0.000 0.990 360 Y HN -0.043 nan 8.280 nan 0.000 0.537 361 K N -0.459 119.897 120.400 -0.073 0.000 2.063 361 K HA -0.090 4.230 4.320 0.000 0.000 0.208 361 K C 1.547 178.011 176.600 -0.227 0.000 1.048 361 K CA 1.608 57.803 56.287 -0.153 0.000 0.928 361 K CB -0.470 32.030 32.500 0.000 0.000 0.713 361 K HN 0.612 nan 8.250 nan 0.000 0.442 362 G N 0.140 108.806 108.800 -0.224 0.000 2.367 362 G HA2 -0.156 3.804 3.960 0.000 0.000 0.181 362 G HA3 -0.156 3.804 3.960 0.000 0.000 0.181 362 G C 0.108 174.906 174.900 -0.171 0.000 1.000 362 G CA -0.370 44.589 45.100 -0.234 0.000 0.693 362 G HN 0.136 nan 8.290 nan 0.000 0.480 363 I N 2.561 123.072 120.570 -0.099 0.000 2.471 363 I HA 0.349 4.519 4.170 0.000 0.000 0.294 363 I C 0.619 176.713 176.117 -0.038 0.000 1.123 363 I CA 0.373 61.652 61.300 -0.035 0.000 1.336 363 I CB 0.158 38.174 38.000 0.028 0.000 1.430 363 I HN 0.044 nan 8.210 nan 0.000 0.533 364 R N 6.572 127.039 120.500 -0.056 0.000 2.514 364 R HA 0.432 4.772 4.340 0.000 0.000 0.296 364 R C -2.686 173.620 176.300 0.010 0.000 1.012 364 R CA -1.928 54.156 56.100 -0.027 0.000 0.897 364 R CB 1.576 31.779 30.300 -0.160 0.000 1.184 364 R HN 0.187 nan 8.270 nan 0.000 0.440 365 P HA -0.026 nan 4.420 nan 0.000 0.266 365 P C -0.379 176.989 177.300 0.114 0.000 1.195 365 P CA 0.037 63.195 63.100 0.095 0.000 0.768 365 P CB 0.749 32.491 31.700 0.070 0.000 0.838 366 A N 4.042 126.967 122.820 0.174 0.000 3.197 366 A HA 0.225 4.545 4.320 0.000 0.000 0.263 366 A C 0.372 178.037 177.584 0.135 0.000 1.524 366 A CA -0.349 51.792 52.037 0.175 0.000 1.176 366 A CB -1.291 17.880 19.000 0.285 0.000 1.096 366 A HN 0.486 nan 8.150 nan 0.000 0.655 367 I N 1.397 122.040 120.570 0.122 0.000 2.436 367 I HA 0.008 4.178 4.170 0.000 0.000 0.289 367 I C 0.520 176.736 176.117 0.165 0.000 1.083 367 I CA -0.341 61.040 61.300 0.134 0.000 1.372 367 I CB 0.335 38.401 38.000 0.109 0.000 1.408 367 I HN 0.342 nan 8.210 nan 0.000 0.516 368 N N 6.117 124.961 118.700 0.240 0.000 2.438 368 N HA 0.030 4.770 4.740 0.000 0.000 0.267 368 N C 0.745 176.340 175.510 0.143 0.000 1.222 368 N CA 0.089 53.266 53.050 0.212 0.000 0.930 368 N CB 1.367 40.031 38.487 0.294 0.000 1.083 368 N HN 0.382 nan 8.380 nan 0.000 0.476 369 V N 3.724 123.699 119.914 0.103 0.000 2.231 369 V HA -0.068 4.052 4.120 0.000 0.000 0.240 369 V C 1.884 178.013 176.094 0.058 0.000 1.039 369 V CA 1.914 64.266 62.300 0.087 0.000 0.998 369 V CB -0.930 30.949 31.823 0.092 0.000 0.639 369 V HN 0.792 nan 8.190 nan 0.000 0.451 370 G N -1.312 107.508 108.800 0.034 0.000 3.375 370 G HA2 0.290 4.250 3.960 0.000 0.000 0.247 370 G HA3 0.290 4.250 3.960 0.000 0.000 0.247 370 G C 0.531 175.419 174.900 -0.020 0.000 1.343 370 G CA 0.218 45.324 45.100 0.010 0.000 1.368 370 G HN 0.432 nan 8.290 nan 0.000 0.549 371 L N -1.139 120.072 121.223 -0.020 0.000 3.923 371 L HA 0.227 4.567 4.340 0.000 0.000 0.374 371 L C 0.545 177.405 176.870 -0.017 0.000 1.137 371 L CA 0.157 54.946 54.840 -0.086 0.000 1.351 371 L CB 0.746 42.665 42.059 -0.232 0.000 1.720 371 L HN 0.023 nan 8.230 nan 0.000 0.634 372 S N -0.087 115.647 115.700 0.058 0.000 2.508 372 S HA 0.679 5.149 4.470 0.000 0.000 0.284 372 S C -0.607 174.027 174.600 0.057 0.000 1.192 372 S CA -0.322 57.932 58.200 0.091 0.000 1.070 372 S CB 2.541 65.813 63.200 0.119 0.000 1.004 372 S HN -0.046 nan 8.310 nan 0.000 0.493 373 V N 1.835 121.779 119.914 0.050 0.000 3.114 373 V HA 0.768 4.888 4.120 0.000 0.000 0.308 373 V C -1.028 175.086 176.094 0.034 0.000 1.168 373 V CA -0.499 61.823 62.300 0.037 0.000 1.015 373 V CB 2.656 34.495 31.823 0.026 0.000 1.050 373 V HN 0.770 nan 8.190 nan 0.000 0.433 374 S N 3.137 118.854 115.700 0.028 0.000 2.524 374 S HA 0.433 4.903 4.470 0.000 0.000 0.227 374 S C 0.769 175.380 174.600 0.018 0.000 1.304 374 S CA -0.577 57.636 58.200 0.022 0.000 1.185 374 S CB 0.661 63.873 63.200 0.021 0.000 1.104 374 S HN 0.726 nan 8.310 nan 0.000 0.475 375 R N 1.701 122.211 120.500 0.016 0.000 2.091 375 R HA -0.090 4.250 4.340 0.000 0.000 0.238 375 R C 1.672 177.980 176.300 0.014 0.000 1.136 375 R CA 2.092 58.201 56.100 0.016 0.000 0.959 375 R CB -0.230 30.080 30.300 0.016 0.000 0.856 375 R HN 0.618 nan 8.270 nan 0.000 0.437 376 V N -5.387 114.533 119.914 0.010 0.000 3.497 376 V HA 0.353 4.473 4.120 0.000 0.000 0.272 376 V C 1.655 177.751 176.094 0.003 0.000 1.474 376 V CA 0.608 62.913 62.300 0.008 0.000 1.025 376 V CB 0.370 32.197 31.823 0.006 0.000 0.820 376 V HN 0.197 nan 8.190 nan 0.000 0.437 377 G N 0.704 109.504 108.800 -0.001 0.000 2.653 377 G HA2 -0.162 3.798 3.960 0.000 0.000 0.212 377 G HA3 -0.162 3.798 3.960 0.000 0.000 0.212 377 G C 1.466 176.366 174.900 -0.000 0.000 1.138 377 G CA 1.177 46.272 45.100 -0.008 0.000 0.782 377 G HN 0.542 nan 8.290 nan 0.000 0.535 378 S N 0.653 116.358 115.700 0.009 0.000 2.355 378 S HA 0.064 4.534 4.470 0.000 0.000 0.222 378 S C 2.622 177.232 174.600 0.016 0.000 1.031 378 S CA 1.351 59.559 58.200 0.015 0.000 0.993 378 S CB -0.313 62.898 63.200 0.018 0.000 0.859 378 S HN 0.487 nan 8.310 nan 0.000 0.453 379 A N -0.004 122.826 122.820 0.018 0.000 2.248 379 A HA 0.480 4.800 4.320 0.000 0.000 0.210 379 A C 1.805 179.408 177.584 0.032 0.000 1.174 379 A CA 1.255 53.307 52.037 0.026 0.000 0.750 379 A CB -0.566 18.452 19.000 0.030 0.000 0.780 379 A HN 0.683 nan 8.150 nan 0.000 0.478 380 A N -1.467 121.362 122.820 0.014 0.000 2.382 380 A HA 0.268 4.588 4.320 0.000 0.000 0.228 380 A C 0.967 178.544 177.584 -0.012 0.000 1.217 380 A CA 0.023 52.059 52.037 -0.003 0.000 0.923 380 A CB -0.156 18.817 19.000 -0.044 0.000 0.979 380 A HN 0.525 nan 8.150 nan 0.000 0.515 381 Q N 1.148 120.948 119.800 -0.000 0.000 2.330 381 Q HA 0.308 4.648 4.340 0.000 0.000 0.279 381 Q C -0.584 175.424 176.000 0.014 0.000 1.024 381 Q CA -0.155 55.652 55.803 0.006 0.000 0.900 381 Q CB 0.672 29.419 28.738 0.016 0.000 1.221 381 Q HN 0.266 nan 8.270 nan 0.000 0.396 382 V N 5.147 125.071 119.914 0.016 0.000 2.599 382 V HA -0.084 4.036 4.120 0.000 0.000 0.300 382 V C 1.162 177.273 176.094 0.029 0.000 1.034 382 V CA 0.312 62.627 62.300 0.025 0.000 1.115 382 V CB 0.645 32.489 31.823 0.035 0.000 0.934 382 V HN 0.900 nan 8.190 nan 0.000 0.485 383 K N 3.215 123.631 120.400 0.028 0.000 2.280 383 K HA -0.130 4.190 4.320 0.000 0.000 0.202 383 K C 2.183 178.802 176.600 0.032 0.000 1.047 383 K CA 1.319 57.623 56.287 0.028 0.000 0.942 383 K CB -0.226 32.288 32.500 0.023 0.000 0.739 383 K HN 0.862 nan 8.250 nan 0.000 0.457 384 A N 1.363 124.202 122.820 0.032 0.000 1.883 384 A HA -0.190 4.130 4.320 0.000 0.000 0.217 384 A C 2.072 179.684 177.584 0.047 0.000 1.186 384 A CA 1.374 53.431 52.037 0.034 0.000 0.624 384 A CB -0.631 18.387 19.000 0.029 0.000 0.822 384 A HN 0.175 nan 8.150 nan 0.000 0.444 385 L N -0.960 120.292 121.223 0.048 0.000 1.976 385 L HA -0.202 4.138 4.340 0.000 0.000 0.209 385 L C 2.636 179.538 176.870 0.053 0.000 1.071 385 L CA 1.999 56.871 54.840 0.055 0.000 0.746 385 L CB -0.458 41.631 42.059 0.050 0.000 0.890 385 L HN 0.430 nan 8.230 nan 0.000 0.432 386 K N -0.303 120.123 120.400 0.044 0.000 2.144 386 K HA -0.295 4.025 4.320 0.000 0.000 0.209 386 K C 2.095 178.721 176.600 0.043 0.000 1.047 386 K CA 1.859 58.169 56.287 0.040 0.000 0.927 386 K CB 0.017 32.536 32.500 0.033 0.000 0.716 386 K HN 0.386 nan 8.250 nan 0.000 0.454 387 Q N -0.552 119.277 119.800 0.049 0.000 2.062 387 Q HA -0.087 4.253 4.340 0.000 0.000 0.196 387 Q C 2.090 178.135 176.000 0.075 0.000 0.967 387 Q CA 1.495 57.331 55.803 0.056 0.000 0.832 387 Q CB 0.166 28.938 28.738 0.056 0.000 0.899 387 Q HN 0.351 nan 8.270 nan 0.000 0.442 388 V N -2.351 117.622 119.914 0.098 0.000 2.871 388 V HA 0.081 4.201 4.120 0.000 0.000 0.256 388 V C 1.907 178.045 176.094 0.073 0.000 1.082 388 V CA 1.249 63.630 62.300 0.135 0.000 1.105 388 V CB -0.703 31.248 31.823 0.214 0.000 0.713 388 V HN 0.242 nan 8.190 nan 0.000 0.473 389 A N 0.583 123.437 122.820 0.057 0.000 1.874 389 A HA 0.400 4.720 4.320 0.000 0.000 0.214 389 A C 2.406 180.003 177.584 0.021 0.000 1.189 389 A CA 2.185 54.245 52.037 0.039 0.000 0.615 389 A CB -1.151 17.877 19.000 0.047 0.000 0.830 389 A HN 1.381 nan 8.150 nan 0.000 0.443 390 G N -1.151 107.664 108.800 0.026 0.000 3.581 390 G HA2 -0.375 3.585 3.960 0.000 0.000 0.336 390 G HA3 -0.375 3.585 3.960 0.000 0.000 0.336 390 G C 1.112 176.025 174.900 0.022 0.000 1.259 390 G CA 1.207 46.317 45.100 0.017 0.000 1.001 390 G HN 1.358 nan 8.290 nan 0.000 0.662 391 S N 0.089 115.797 115.700 0.013 0.000 2.624 391 S HA 0.470 4.940 4.470 0.000 0.000 0.246 391 S C 1.451 176.098 174.600 0.078 0.000 1.072 391 S CA 0.673 58.898 58.200 0.041 0.000 1.045 391 S CB 0.102 63.322 63.200 0.035 0.000 0.851 391 S HN 0.686 nan 8.310 nan 0.000 0.480 392 L N 1.970 123.233 121.223 0.068 0.000 2.109 392 L HA 0.231 4.571 4.340 0.000 0.000 0.207 392 L C 2.162 179.129 176.870 0.161 0.000 1.086 392 L CA 1.822 56.726 54.840 0.107 0.000 0.760 392 L CB -0.413 41.686 42.059 0.067 0.000 0.910 392 L HN 0.285 nan 8.230 nan 0.000 0.437 393 K N -0.689 119.781 120.400 0.116 0.000 2.001 393 K HA -0.156 4.164 4.320 0.000 0.000 0.208 393 K C 2.126 178.794 176.600 0.114 0.000 1.048 393 K CA 1.683 58.034 56.287 0.106 0.000 0.932 393 K CB -0.230 32.315 32.500 0.076 0.000 0.715 393 K HN 0.294 nan 8.250 nan 0.000 0.437 394 L N 0.398 121.689 121.223 0.113 0.000 2.042 394 L HA -0.183 4.157 4.340 0.000 0.000 0.210 394 L C 2.409 179.361 176.870 0.136 0.000 1.076 394 L CA 1.359 56.261 54.840 0.104 0.000 0.749 394 L CB -0.496 41.619 42.059 0.093 0.000 0.893 394 L HN 0.220 nan 8.230 nan 0.000 0.432 395 F N 0.334 120.307 119.950 0.039 0.000 2.051 395 F HA -0.230 4.297 4.527 0.000 0.000 0.296 395 F C 2.211 178.064 175.800 0.088 0.000 1.122 395 F CA 1.602 59.631 58.000 0.048 0.000 1.201 395 F CB -0.275 38.738 39.000 0.021 0.000 0.978 395 F HN -0.154 nan 8.300 nan 0.000 0.472 396 L N 0.003 121.309 121.223 0.139 0.000 2.127 396 L HA -0.231 4.109 4.340 0.000 0.000 0.211 396 L C 2.731 179.630 176.870 0.049 0.000 1.089 396 L CA 1.061 55.951 54.840 0.084 0.000 0.757 396 L CB -1.110 41.055 42.059 0.177 0.000 0.899 396 L HN 0.332 nan 8.230 nan 0.000 0.434 397 A N -0.606 122.232 122.820 0.031 0.000 1.898 397 A HA -0.237 4.083 4.320 0.000 0.000 0.216 397 A C 2.190 179.751 177.584 -0.038 0.000 1.181 397 A CA 1.414 53.457 52.037 0.009 0.000 0.620 397 A CB -0.383 18.629 19.000 0.020 0.000 0.819 397 A HN 0.456 nan 8.150 nan 0.000 0.442 398 Q N -2.191 117.564 119.800 -0.076 0.000 2.297 398 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 398 Q C 1.807 177.715 176.000 -0.152 0.000 0.962 398 Q CA 1.152 56.893 55.803 -0.104 0.000 0.879 398 Q CB -0.219 28.463 28.738 -0.093 0.000 0.947 398 Q HN 0.859 nan 8.270 nan 0.000 0.462 399 Y N 1.122 121.199 120.300 -0.372 0.000 2.145 399 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 399 Y C 1.710 177.516 175.900 -0.157 0.000 1.145 399 Y CA 1.494 59.379 58.100 -0.358 0.000 1.148 399 Y CB 0.013 38.210 38.460 -0.439 0.000 0.981 399 Y HN -0.187 nan 8.280 nan 0.000 0.507 400 R N 0.574 120.830 120.500 -0.406 0.000 2.363 400 R HA 0.019 4.359 4.340 0.000 0.000 0.236 400 R C 1.563 177.748 176.300 -0.192 0.000 0.966 400 R CA 0.142 55.999 56.100 -0.405 0.000 1.100 400 R CB 0.003 30.141 30.300 -0.271 0.000 1.125 400 R HN 0.463 nan 8.270 nan 0.000 0.514 401 E N -0.773 119.347 120.200 -0.132 0.000 2.099 401 E HA -0.053 4.297 4.350 0.000 0.000 0.191 401 E C 1.626 178.235 176.600 0.015 0.000 0.962 401 E CA 0.802 57.187 56.400 -0.025 0.000 0.826 401 E CB 0.354 30.043 29.700 -0.018 0.000 0.788 401 E HN 0.122 nan 8.360 nan 0.000 0.461 402 V N 1.618 121.504 119.914 -0.047 0.000 2.323 402 V HA -0.166 3.954 4.120 0.000 0.000 0.244 402 V C 2.433 178.508 176.094 -0.032 0.000 1.041 402 V CA 1.735 64.028 62.300 -0.010 0.000 1.025 402 V CB -0.687 31.129 31.823 -0.012 0.000 0.656 402 V HN 0.231 nan 8.190 nan 0.000 0.451 403 A N 0.011 122.733 122.820 -0.165 0.000 2.024 403 A HA -0.128 4.192 4.320 0.000 0.000 0.220 403 A C 2.370 179.872 177.584 -0.137 0.000 1.164 403 A CA 2.099 54.018 52.037 -0.196 0.000 0.643 403 A CB -0.640 18.080 19.000 -0.466 0.000 0.806 403 A HN 0.564 nan 8.150 nan 0.000 0.451 404 A N -0.800 121.942 122.820 -0.129 0.000 1.841 404 A HA 0.079 4.399 4.320 0.000 0.000 0.214 404 A C 1.140 178.629 177.584 -0.158 0.000 1.195 404 A CA 0.831 52.780 52.037 -0.146 0.000 0.611 404 A CB -0.674 18.237 19.000 -0.148 0.000 0.835 404 A HN 0.433 nan 8.150 nan 0.000 0.443 405 F N 0.707 120.617 119.950 -0.065 0.000 2.668 405 F HA 0.459 4.986 4.527 0.000 0.000 0.365 405 F C 0.848 176.626 175.800 -0.038 0.000 1.165 405 F CA 0.329 58.302 58.000 -0.045 0.000 1.344 405 F CB -0.361 38.615 39.000 -0.039 0.000 1.658 405 F HN 0.332 nan 8.300 nan 0.000 0.620 413 D N 0.303 120.713 120.400 0.016 0.000 2.671 413 D HA 0.743 5.383 4.640 0.000 0.000 0.232 413 D C 0.334 176.643 176.300 0.015 0.000 1.114 413 D CA 0.152 54.161 54.000 0.015 0.000 0.858 413 D CB 2.514 43.323 40.800 0.016 0.000 1.544 413 D HN 0.566 nan 8.370 nan 0.000 0.471 414 A N 1.871 124.698 122.820 0.012 0.000 1.840 414 A HA -0.046 4.274 4.320 0.000 0.000 0.214 414 A C 2.028 179.620 177.584 0.014 0.000 1.198 414 A CA 1.563 53.605 52.037 0.010 0.000 0.608 414 A CB -0.896 18.107 19.000 0.005 0.000 0.839 414 A HN 0.492 nan 8.150 nan 0.000 0.443 415 S N -0.371 115.338 115.700 0.015 0.000 2.368 415 S HA -0.152 4.318 4.470 0.000 0.000 0.224 415 S C 2.112 176.732 174.600 0.033 0.000 1.029 415 S CA 2.399 60.611 58.200 0.019 0.000 0.988 415 S CB -0.678 62.532 63.200 0.017 0.000 0.838 415 S HN 0.802 nan 8.310 nan 0.000 0.462 416 T N -1.409 113.166 114.554 0.035 0.000 3.085 416 T HA 0.168 4.518 4.350 0.000 0.000 0.263 416 T C 1.636 176.371 174.700 0.058 0.000 1.127 416 T CA 0.739 62.868 62.100 0.049 0.000 1.103 416 T CB -0.235 68.657 68.868 0.040 0.000 0.921 416 T HN 0.358 nan 8.240 nan 0.000 0.510 417 K N 0.381 120.807 120.400 0.044 0.000 2.217 417 K HA -0.086 4.234 4.320 0.000 0.000 0.202 417 K C 2.452 179.078 176.600 0.044 0.000 1.051 417 K CA 0.931 57.243 56.287 0.043 0.000 0.952 417 K CB -0.045 32.471 32.500 0.027 0.000 0.736 417 K HN 0.342 nan 8.250 nan 0.000 0.453 418 Q N 0.562 120.386 119.800 0.040 0.000 1.990 418 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 418 Q C 1.887 177.928 176.000 0.069 0.000 0.980 418 Q CA 2.816 58.639 55.803 0.034 0.000 0.832 418 Q CB -0.812 27.938 28.738 0.019 0.000 0.897 418 Q HN 0.341 nan 8.270 nan 0.000 0.427 419 T N -1.065 113.557 114.554 0.115 0.000 2.897 419 T HA -0.161 4.189 4.350 0.000 0.000 0.271 419 T C 1.770 176.592 174.700 0.204 0.000 1.084 419 T CA 1.258 63.489 62.100 0.219 0.000 1.123 419 T CB -0.385 68.618 68.868 0.224 0.000 0.865 419 T HN 0.259 nan 8.240 nan 0.000 0.496 420 L N 0.737 122.054 121.223 0.158 0.000 2.056 420 L HA 0.098 4.438 4.340 0.000 0.000 0.207 420 L C 2.728 179.665 176.870 0.111 0.000 1.078 420 L CA 1.178 56.140 54.840 0.203 0.000 0.749 420 L CB -0.461 41.691 42.059 0.155 0.000 0.901 420 L HN 0.147 nan 8.230 nan 0.000 0.433 421 V N -0.263 119.684 119.914 0.054 0.000 2.295 421 V HA -0.280 3.840 4.120 0.000 0.000 0.246 421 V C 2.782 178.848 176.094 -0.048 0.000 1.049 421 V CA 1.752 64.053 62.300 0.002 0.000 1.024 421 V CB -0.726 31.090 31.823 -0.011 0.000 0.648 421 V HN 0.426 nan 8.190 nan 0.000 0.447 422 R N 0.146 120.631 120.500 -0.025 0.000 2.091 422 R HA -0.151 4.189 4.340 0.000 0.000 0.238 422 R C 2.422 178.658 176.300 -0.107 0.000 1.136 422 R CA 1.669 57.745 56.100 -0.041 0.000 0.959 422 R CB -1.123 29.184 30.300 0.011 0.000 0.856 422 R HN 0.606 nan 8.270 nan 0.000 0.437 423 G N 0.748 109.342 108.800 -0.345 0.000 2.418 423 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 423 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 423 G C 1.291 175.719 174.900 -0.787 0.000 1.158 423 G CA 0.496 44.863 45.100 -1.221 0.000 0.771 423 G HN 0.373 nan 8.290 nan 0.000 0.545 424 E N -0.007 119.967 120.200 -0.377 0.000 2.077 424 E HA -0.091 4.259 4.350 0.000 0.000 0.193 424 E C 2.788 179.345 176.600 -0.071 0.000 0.989 424 E CA 0.547 56.898 56.400 -0.082 0.000 0.800 424 E CB -0.004 29.702 29.700 0.009 0.000 0.746 424 E HN 0.169 nan 8.360 nan 0.000 0.452 425 R N 0.250 120.695 120.500 -0.091 0.000 2.148 425 R HA -0.015 4.325 4.340 0.000 0.000 0.223 425 R C 2.295 178.565 176.300 -0.051 0.000 1.088 425 R CA 0.530 56.589 56.100 -0.070 0.000 0.985 425 R CB -0.387 29.859 30.300 -0.090 0.000 0.880 425 R HN 0.250 nan 8.270 nan 0.000 0.451 426 L N 0.100 121.284 121.223 -0.065 0.000 2.084 426 L HA -0.060 4.280 4.340 0.000 0.000 0.202 426 L C 2.108 178.984 176.870 0.010 0.000 1.074 426 L CA 1.373 56.200 54.840 -0.021 0.000 0.757 426 L CB -0.517 41.540 42.059 -0.004 0.000 0.918 426 L HN 0.108 nan 8.230 nan 0.000 0.444 427 T N -1.516 113.040 114.554 0.003 0.000 2.915 427 T HA -0.177 4.173 4.350 0.000 0.000 0.269 427 T C 1.846 176.573 174.700 0.044 0.000 1.071 427 T CA 0.769 62.900 62.100 0.051 0.000 1.132 427 T CB -0.112 68.819 68.868 0.104 0.000 0.878 427 T HN 0.211 nan 8.240 nan 0.000 0.479 428 Q N 0.273 120.088 119.800 0.026 0.000 2.167 428 Q HA 0.068 4.408 4.340 0.000 0.000 0.202 428 Q C 2.255 178.278 176.000 0.038 0.000 0.970 428 Q CA 0.828 56.646 55.803 0.026 0.000 0.855 428 Q CB -0.357 28.389 28.738 0.013 0.000 0.911 428 Q HN 0.406 nan 8.270 nan 0.000 0.438 429 L N 0.042 121.291 121.223 0.043 0.000 2.179 429 L HA -0.015 4.325 4.340 0.000 0.000 0.208 429 L C 1.873 178.783 176.870 0.067 0.000 1.096 429 L CA 1.134 56.015 54.840 0.069 0.000 0.779 429 L CB -0.247 41.858 42.059 0.077 0.000 0.922 429 L HN 0.111 nan 8.230 nan 0.000 0.443 430 L N -0.604 120.653 121.223 0.057 0.000 2.552 430 L HA -0.041 4.299 4.340 0.000 0.000 0.227 430 L C 0.823 177.722 176.870 0.047 0.000 1.146 430 L CA 0.122 54.996 54.840 0.057 0.000 0.858 430 L CB -0.550 41.546 42.059 0.062 0.000 0.969 430 L HN 0.090 nan 8.230 nan 0.000 0.451 431 K N 1.497 121.921 120.400 0.040 0.000 2.451 431 K HA 0.093 4.413 4.320 0.000 0.000 0.280 431 K C -0.100 176.513 176.600 0.022 0.000 1.020 431 K CA 0.477 56.777 56.287 0.023 0.000 1.008 431 K CB 0.524 33.032 32.500 0.014 0.000 0.917 431 K HN 0.082 nan 8.250 nan 0.000 0.478 432 Q N 2.050 121.854 119.800 0.008 0.000 2.389 432 Q HA 0.247 4.587 4.340 0.000 0.000 0.277 432 Q C -1.252 174.737 176.000 -0.018 0.000 1.082 432 Q CA -0.933 54.872 55.803 0.004 0.000 0.810 432 Q CB 1.620 30.364 28.738 0.009 0.000 1.374 432 Q HN 0.446 nan 8.270 nan 0.000 0.422 433 N N 1.676 120.365 118.700 -0.017 0.000 2.530 433 N HA 0.129 4.869 4.740 0.000 0.000 0.277 433 N C -0.850 174.618 175.510 -0.069 0.000 1.168 433 N CA -0.217 52.812 53.050 -0.034 0.000 0.979 433 N CB 1.025 39.509 38.487 -0.005 0.000 1.141 433 N HN 0.493 nan 8.380 nan 0.000 0.459 434 Q N 0.503 120.214 119.800 -0.149 0.000 2.443 434 Q HA 0.013 4.353 4.340 0.000 0.000 0.232 434 Q C -0.207 175.641 176.000 -0.253 0.000 1.026 434 Q CA -0.034 55.564 55.803 -0.342 0.000 0.924 434 Q CB 0.279 28.614 28.738 -0.671 0.000 1.256 434 Q HN 0.626 nan 8.270 nan 0.000 0.519 435 Y N -1.332 118.965 120.300 -0.006 0.000 4.819 435 Y HA -0.274 4.276 4.550 0.000 0.000 0.230 435 Y C -0.003 175.836 175.900 -0.101 0.000 1.009 435 Y CA 0.978 59.043 58.100 -0.058 0.000 1.971 435 Y CB -1.945 36.502 38.460 -0.021 0.000 1.587 435 Y HN 0.290 nan 8.280 nan 0.000 0.587 436 S N 1.613 117.332 115.700 0.031 0.000 2.150 436 S HA 0.372 4.842 4.470 0.000 0.000 0.171 436 S C -2.383 172.214 174.600 -0.005 0.000 1.620 436 S CA -0.976 57.226 58.200 0.004 0.000 1.190 436 S CB 1.282 64.490 63.200 0.012 0.000 1.102 436 S HN 0.045 nan 8.310 nan 0.000 0.464 437 P HA 0.420 nan 4.420 nan 0.000 0.285 437 P C -0.827 176.468 177.300 -0.007 0.000 1.259 437 P CA -0.500 62.602 63.100 0.004 0.000 0.794 437 P CB 0.917 32.628 31.700 0.019 0.000 0.940 438 L N 1.791 123.016 121.223 0.002 0.000 2.334 438 L HA 0.685 5.025 4.340 0.000 0.000 0.272 438 L C 0.882 177.750 176.870 -0.003 0.000 1.020 438 L CA -1.193 53.641 54.840 -0.010 0.000 0.812 438 L CB 1.482 43.540 42.059 -0.002 0.000 1.264 438 L HN 0.368 nan 8.230 nan 0.000 0.439 439 A N 0.868 123.670 122.820 -0.030 0.000 2.346 439 A HA 0.265 4.585 4.320 0.000 0.000 0.252 439 A C 1.132 178.722 177.584 0.010 0.000 1.089 439 A CA -0.101 51.920 52.037 -0.027 0.000 0.797 439 A CB 0.267 19.219 19.000 -0.080 0.000 1.047 439 A HN 0.855 nan 8.150 nan 0.000 0.494 440 T N 0.695 115.274 114.554 0.041 0.000 2.881 440 T HA -0.122 4.228 4.350 0.000 0.000 0.270 440 T C 1.621 176.335 174.700 0.023 0.000 1.068 440 T CA 1.707 63.837 62.100 0.051 0.000 1.131 440 T CB -0.192 68.725 68.868 0.082 0.000 0.871 440 T HN 0.854 nan 8.240 nan 0.000 0.479 441 E N 1.496 121.694 120.200 -0.004 0.000 2.347 441 E HA -0.129 4.221 4.350 0.000 0.000 0.196 441 E C 1.285 177.861 176.600 -0.040 0.000 1.008 441 E CA 0.968 57.350 56.400 -0.029 0.000 0.852 441 E CB -0.151 29.518 29.700 -0.053 0.000 0.783 441 E HN 0.581 nan 8.360 nan 0.000 0.505 442 E N 0.375 120.558 120.200 -0.029 0.000 2.389 442 E HA 0.039 4.389 4.350 0.000 0.000 0.199 442 E C 2.017 178.630 176.600 0.023 0.000 0.978 442 E CA 0.008 56.392 56.400 -0.027 0.000 0.912 442 E CB 0.271 29.946 29.700 -0.042 0.000 0.907 442 E HN 0.269 nan 8.360 nan 0.000 0.494 443 Q N 0.521 120.342 119.800 0.035 0.000 2.062 443 Q HA -0.097 4.243 4.340 0.000 0.000 0.196 443 Q C 2.560 178.608 176.000 0.081 0.000 0.967 443 Q CA 1.672 57.511 55.803 0.060 0.000 0.832 443 Q CB 0.019 28.791 28.738 0.057 0.000 0.899 443 Q HN 0.268 nan 8.270 nan 0.000 0.442 444 V N -1.379 118.576 119.914 0.068 0.000 2.594 444 V HA -0.095 4.025 4.120 0.000 0.000 0.253 444 V C -1.073 175.093 176.094 0.120 0.000 1.069 444 V CA 1.024 63.374 62.300 0.084 0.000 1.082 444 V CB -1.876 29.980 31.823 0.054 0.000 0.680 444 V HN 0.164 nan 8.190 nan 0.000 0.469 445 P HA 0.011 nan 4.420 nan 0.000 0.215 445 P C 2.109 179.571 177.300 0.270 0.000 1.157 445 P CA 1.314 64.525 63.100 0.185 0.000 0.856 445 P CB -0.069 31.749 31.700 0.197 0.000 0.786 446 L N -1.221 120.143 121.223 0.235 0.000 2.017 446 L HA -0.168 4.172 4.340 0.000 0.000 0.208 446 L C 2.471 179.450 176.870 0.182 0.000 1.073 446 L CA 1.495 56.470 54.840 0.225 0.000 0.745 446 L CB -0.927 41.245 42.059 0.188 0.000 0.894 446 L HN -0.111 nan 8.230 nan 0.000 0.432 447 I N -1.515 119.149 120.570 0.156 0.000 2.286 447 I HA -0.332 3.838 4.170 0.000 0.000 0.248 447 I C 2.518 178.713 176.117 0.130 0.000 1.115 447 I CA 1.256 62.627 61.300 0.119 0.000 1.392 447 I CB -0.255 37.805 38.000 0.100 0.000 1.065 447 I HN 0.176 nan 8.210 nan 0.000 0.418 448 Y N 1.573 121.907 120.300 0.056 0.000 2.097 448 Y HA -0.339 4.211 4.550 0.000 0.000 0.282 448 Y C 2.503 178.456 175.900 0.089 0.000 1.152 448 Y CA 1.738 59.871 58.100 0.055 0.000 1.136 448 Y CB -0.390 38.095 38.460 0.041 0.000 0.975 448 Y HN 0.134 nan 8.280 nan 0.000 0.498 449 A N -0.184 122.765 122.820 0.216 0.000 2.125 449 A HA -0.062 4.258 4.320 0.000 0.000 0.219 449 A C 2.284 179.929 177.584 0.101 0.000 1.156 449 A CA 1.615 53.754 52.037 0.170 0.000 0.671 449 A CB -1.503 17.572 19.000 0.126 0.000 0.794 449 A HN 0.639 nan 8.150 nan 0.000 0.459 450 G N -0.701 108.118 108.800 0.031 0.000 2.557 450 G HA2 0.052 4.012 3.960 0.000 0.000 0.213 450 G HA3 0.052 4.012 3.960 0.000 0.000 0.213 450 G C 1.427 176.250 174.900 -0.128 0.000 1.221 450 G CA 0.927 46.003 45.100 -0.040 0.000 0.832 450 G HN 0.261 nan 8.290 nan 0.000 0.556 451 V N 1.985 121.813 119.914 -0.143 0.000 2.332 451 V HA -0.197 3.923 4.120 0.000 0.000 0.248 451 V C 2.455 178.387 176.094 -0.271 0.000 1.055 451 V CA 2.107 64.272 62.300 -0.225 0.000 1.038 451 V CB -0.717 31.005 31.823 -0.167 0.000 0.651 451 V HN 0.294 nan 8.190 nan 0.000 0.450 452 N N 0.200 118.726 118.700 -0.290 0.000 2.409 452 N HA 0.230 4.970 4.740 0.000 0.000 0.179 452 N C 0.951 176.234 175.510 -0.379 0.000 1.032 452 N CA 0.998 53.844 53.050 -0.341 0.000 0.898 452 N CB 0.135 38.318 38.487 -0.508 0.000 0.971 452 N HN 0.620 nan 8.380 nan 0.000 0.441 453 G N 0.261 108.859 108.800 -0.337 0.000 2.830 453 G HA2 -0.178 3.782 3.960 0.000 0.000 0.298 453 G HA3 -0.178 3.782 3.960 0.000 0.000 0.298 453 G C -0.676 173.853 174.900 -0.617 0.000 1.031 453 G CA -0.516 44.355 45.100 -0.381 0.000 1.179 453 G HN 0.587 nan 8.290 nan 0.000 0.527 454 H N 0.587 119.566 119.070 -0.151 0.000 3.124 454 H HA 0.326 4.882 4.556 0.000 0.000 0.250 454 H C 1.497 176.703 175.328 -0.204 0.000 1.184 454 H CA -0.216 55.750 56.048 -0.137 0.000 1.013 454 H CB 0.488 30.198 29.762 -0.086 0.000 1.891 454 H HN 0.394 nan 8.280 nan 0.000 0.687 455 L N -0.583 120.554 121.223 -0.143 0.000 3.086 455 L HA 0.238 4.578 4.340 0.000 0.000 0.274 455 L C 0.413 177.175 176.870 -0.179 0.000 1.184 455 L CA 0.178 54.883 54.840 -0.225 0.000 1.002 455 L CB 0.758 42.686 42.059 -0.219 0.000 1.383 455 L HN 0.068 nan 8.230 nan 0.000 0.582 456 D N 1.002 121.313 120.400 -0.148 0.000 2.269 456 D HA -0.087 4.553 4.640 0.000 0.000 0.208 456 D C 2.044 178.282 176.300 -0.104 0.000 0.963 456 D CA 1.278 55.208 54.000 -0.117 0.000 0.864 456 D CB 0.124 40.857 40.800 -0.111 0.000 0.936 456 D HN 0.318 nan 8.370 nan 0.000 0.505 457 G N -0.470 108.260 108.800 -0.116 0.000 3.020 457 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 457 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 457 G C 0.389 175.223 174.900 -0.110 0.000 1.144 457 G CA -0.282 44.758 45.100 -0.100 0.000 0.760 457 G HN 0.071 nan 8.290 nan 0.000 0.548 458 I N 1.643 122.123 120.570 -0.149 0.000 2.474 458 I HA 0.168 4.338 4.170 0.000 0.000 0.287 458 I C 0.580 176.633 176.117 -0.108 0.000 1.048 458 I CA -0.478 60.728 61.300 -0.157 0.000 1.383 458 I CB 1.190 39.026 38.000 -0.272 0.000 1.412 458 I HN 0.083 nan 8.210 nan 0.000 0.531 459 E N 3.287 123.442 120.200 -0.075 0.000 2.442 459 E HA -0.084 4.266 4.350 0.000 0.000 0.260 459 E C 0.938 177.513 176.600 -0.041 0.000 1.148 459 E CA -0.261 56.111 56.400 -0.047 0.000 0.976 459 E CB 0.502 30.185 29.700 -0.029 0.000 0.967 459 E HN 0.440 nan 8.360 nan 0.000 0.454 460 L N 2.324 123.532 121.223 -0.026 0.000 2.042 460 L HA -0.240 4.100 4.340 0.000 0.000 0.210 460 L C 2.242 179.108 176.870 -0.008 0.000 1.076 460 L CA 2.475 57.305 54.840 -0.017 0.000 0.749 460 L CB -0.499 41.555 42.059 -0.009 0.000 0.893 460 L HN 0.621 nan 8.230 nan 0.000 0.432 461 S N -2.235 113.464 115.700 -0.001 0.000 2.486 461 S HA 0.015 4.485 4.470 0.000 0.000 0.220 461 S C 1.958 176.575 174.600 0.029 0.000 1.011 461 S CA -0.274 57.932 58.200 0.011 0.000 0.921 461 S CB -0.345 62.860 63.200 0.008 0.000 0.785 461 S HN 0.345 nan 8.310 nan 0.000 0.517 462 R N 1.047 121.563 120.500 0.026 0.000 2.285 462 R HA 0.140 4.480 4.340 0.000 0.000 0.213 462 R C 1.730 178.100 176.300 0.116 0.000 1.068 462 R CA 0.384 56.520 56.100 0.060 0.000 1.004 462 R CB -0.657 29.664 30.300 0.036 0.000 0.873 462 R HN 0.453 nan 8.270 nan 0.000 0.467 463 I N -0.239 120.378 120.570 0.077 0.000 2.127 463 I HA -0.174 3.996 4.170 0.000 0.000 0.241 463 I C 2.325 178.579 176.117 0.228 0.000 1.075 463 I CA 1.777 63.152 61.300 0.124 0.000 1.334 463 I CB -1.624 36.405 38.000 0.048 0.000 1.040 463 I HN 0.167 nan 8.210 nan 0.000 0.405 464 G N 0.304 109.189 108.800 0.141 0.000 2.471 464 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 464 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 464 G C 1.534 176.509 174.900 0.126 0.000 1.125 464 G CA 0.664 45.837 45.100 0.121 0.000 0.775 464 G HN 0.616 nan 8.290 nan 0.000 0.548 465 E N -0.545 119.744 120.200 0.149 0.000 2.415 465 E HA 0.056 4.406 4.350 0.000 0.000 0.197 465 E C 1.775 178.500 176.600 0.209 0.000 1.007 465 E CA -0.355 56.130 56.400 0.141 0.000 0.890 465 E CB -0.183 29.584 29.700 0.112 0.000 0.891 465 E HN 0.382 nan 8.360 nan 0.000 0.496 466 F N 2.216 122.238 119.950 0.120 0.000 2.187 466 F HA -0.004 4.523 4.527 -0.000 0.000 0.295 466 F C 2.128 178.050 175.800 0.204 0.000 1.091 466 F CA 1.611 59.728 58.000 0.195 0.000 1.308 466 F CB -0.168 38.920 39.000 0.147 0.000 1.030 466 F HN 0.018 nan 8.300 nan 0.000 0.487 467 E N 0.696 120.936 120.200 0.067 0.000 2.048 467 E HA -0.304 4.046 4.350 0.000 0.000 0.202 467 E C 2.174 178.720 176.600 -0.090 0.000 1.021 467 E CA 2.550 58.929 56.400 -0.035 0.000 0.825 467 E CB -0.436 29.328 29.700 0.108 0.000 0.756 467 E HN 0.556 nan 8.360 nan 0.000 0.454 468 S N -0.256 115.429 115.700 -0.025 0.000 2.423 468 S HA -0.050 4.420 4.470 0.000 0.000 0.231 468 S C 2.212 176.771 174.600 -0.069 0.000 1.014 468 S CA 1.124 59.301 58.200 -0.038 0.000 0.965 468 S CB -0.044 63.157 63.200 0.001 0.000 0.785 468 S HN 0.116 nan 8.310 nan 0.000 0.495 469 S N 0.839 116.509 115.700 -0.050 0.000 2.406 469 S HA 0.155 4.625 4.470 0.000 0.000 0.228 469 S C 1.257 175.655 174.600 -0.337 0.000 1.020 469 S CA 0.672 58.844 58.200 -0.046 0.000 0.965 469 S CB -0.441 62.886 63.200 0.211 0.000 0.798 469 S HN 0.597 nan 8.310 nan 0.000 0.488 470 F N 2.009 121.530 119.950 -0.715 0.000 2.367 470 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 470 F C 1.542 177.076 175.800 -0.442 0.000 1.094 470 F CA 0.717 58.158 58.000 -0.931 0.000 1.409 470 F CB -0.315 38.075 39.000 -1.016 0.000 1.064 470 F HN 0.101 nan 8.300 nan 0.000 0.528 471 L N -0.781 120.207 121.223 -0.391 0.000 2.093 471 L HA -0.191 4.149 4.340 0.000 0.000 0.208 471 L C 2.485 179.174 176.870 -0.302 0.000 1.085 471 L CA 1.357 55.983 54.840 -0.357 0.000 0.755 471 L CB -0.897 41.043 42.059 -0.197 0.000 0.904 471 L HN 0.007 nan 8.230 nan 0.000 0.435 472 S N -0.839 114.731 115.700 -0.216 0.000 2.356 472 S HA -0.245 4.225 4.470 0.000 0.000 0.223 472 S C 1.888 176.407 174.600 -0.135 0.000 1.032 472 S CA 1.335 59.451 58.200 -0.141 0.000 1.005 472 S CB -0.565 62.589 63.200 -0.076 0.000 0.867 472 S HN 0.422 nan 8.310 nan 0.000 0.449 473 Y N 2.554 122.673 120.300 -0.303 0.000 2.128 473 Y HA -0.100 4.450 4.550 0.000 0.000 0.284 473 Y C 1.859 177.608 175.900 -0.251 0.000 1.154 473 Y CA 1.205 59.150 58.100 -0.258 0.000 1.149 473 Y CB -0.590 37.661 38.460 -0.349 0.000 0.976 473 Y HN 0.135 nan 8.280 nan 0.000 0.505 474 L N -0.103 120.769 121.223 -0.586 0.000 2.141 474 L HA -0.200 4.140 4.340 0.000 0.000 0.209 474 L C 2.348 178.996 176.870 -0.371 0.000 1.094 474 L CA 1.670 56.152 54.840 -0.596 0.000 0.763 474 L CB -0.436 41.217 42.059 -0.677 0.000 0.908 474 L HN 0.171 nan 8.230 nan 0.000 0.437 475 K N -0.523 119.700 120.400 -0.294 0.000 2.186 475 K HA -0.049 4.271 4.320 0.000 0.000 0.202 475 K C 2.295 178.790 176.600 -0.176 0.000 1.052 475 K CA 1.365 57.529 56.287 -0.206 0.000 0.965 475 K CB 0.121 32.521 32.500 -0.167 0.000 0.746 475 K HN 0.313 nan 8.250 nan 0.000 0.457 476 S N 0.136 115.730 115.700 -0.176 0.000 2.427 476 S HA 0.052 4.522 4.470 0.000 0.000 0.224 476 S C 1.590 176.085 174.600 -0.174 0.000 1.047 476 S CA 0.566 58.684 58.200 -0.137 0.000 0.953 476 S CB -0.139 63.010 63.200 -0.084 0.000 0.824 476 S HN 0.129 nan 8.310 nan 0.000 0.502 477 N N 0.943 119.485 118.700 -0.264 0.000 2.240 477 N HA 0.115 4.855 4.740 0.000 0.000 0.187 477 N C 0.612 175.834 175.510 -0.480 0.000 1.042 477 N CA 0.948 53.774 53.050 -0.373 0.000 0.861 477 N CB -0.193 38.022 38.487 -0.454 0.000 1.026 477 N HN 0.383 nan 8.380 nan 0.000 0.441 478 H N 0.517 119.323 119.070 -0.440 0.000 2.638 478 H HA 0.187 4.743 4.556 0.000 0.000 0.293 478 H C 0.416 175.584 175.328 -0.268 0.000 1.316 478 H CA -0.072 55.772 56.048 -0.340 0.000 1.099 478 H CB -0.046 29.470 29.762 -0.410 0.000 1.515 478 H HN 0.221 nan 8.280 nan 0.000 0.505 479 N N 1.146 119.750 118.700 -0.161 0.000 2.309 479 N HA -0.121 4.619 4.740 0.000 0.000 0.182 479 N C 1.367 176.815 175.510 -0.104 0.000 1.018 479 N CA 0.843 53.810 53.050 -0.137 0.000 0.876 479 N CB 0.325 38.733 38.487 -0.131 0.000 0.972 479 N HN 0.512 nan 8.380 nan 0.000 0.434 480 E N -0.507 119.641 120.200 -0.088 0.000 2.427 480 E HA 0.002 4.352 4.350 0.000 0.000 0.196 480 E C 1.538 178.104 176.600 -0.057 0.000 1.028 480 E CA 0.222 56.582 56.400 -0.066 0.000 0.864 480 E CB 0.186 29.851 29.700 -0.058 0.000 0.813 480 E HN 0.421 nan 8.360 nan 0.000 0.514 481 L N -0.051 121.137 121.223 -0.059 0.000 2.102 481 L HA -0.047 4.293 4.340 0.000 0.000 0.202 481 L C 2.214 179.036 176.870 -0.079 0.000 1.076 481 L CA 0.601 55.403 54.840 -0.064 0.000 0.761 481 L CB -0.392 41.624 42.059 -0.071 0.000 0.921 481 L HN 0.140 nan 8.230 nan 0.000 0.444 482 L N -0.156 121.008 121.223 -0.099 0.000 2.191 482 L HA -0.157 4.183 4.340 0.000 0.000 0.212 482 L C 2.619 179.442 176.870 -0.078 0.000 1.103 482 L CA 1.284 56.065 54.840 -0.100 0.000 0.769 482 L CB -1.063 40.921 42.059 -0.125 0.000 0.908 482 L HN 0.310 nan 8.230 nan 0.000 0.438 483 T N -1.070 113.441 114.554 -0.072 0.000 2.746 483 T HA -0.169 4.181 4.350 0.000 0.000 0.267 483 T C 1.683 176.356 174.700 -0.045 0.000 1.039 483 T CA 1.278 63.342 62.100 -0.059 0.000 1.142 483 T CB -0.175 68.659 68.868 -0.056 0.000 0.866 483 T HN 0.419 nan 8.240 nan 0.000 0.444 484 E N 0.939 121.112 120.200 -0.044 0.000 2.031 484 E HA -0.074 4.276 4.350 0.000 0.000 0.193 484 E C 2.235 178.819 176.600 -0.028 0.000 0.994 484 E CA 1.184 57.564 56.400 -0.033 0.000 0.800 484 E CB -0.380 29.299 29.700 -0.035 0.000 0.752 484 E HN 0.505 nan 8.360 nan 0.000 0.447 485 I N 0.911 121.460 120.570 -0.035 0.000 2.286 485 I HA -0.249 3.921 4.170 0.000 0.000 0.248 485 I C 2.726 178.837 176.117 -0.011 0.000 1.115 485 I CA 0.851 62.136 61.300 -0.025 0.000 1.392 485 I CB -0.389 37.590 38.000 -0.035 0.000 1.065 485 I HN 0.037 nan 8.210 nan 0.000 0.418 486 R N 1.451 121.938 120.500 -0.021 0.000 2.091 486 R HA -0.209 4.131 4.340 0.000 0.000 0.238 486 R C 1.712 178.017 176.300 0.009 0.000 1.136 486 R CA 2.035 58.127 56.100 -0.013 0.000 0.959 486 R CB -0.037 30.238 30.300 -0.040 0.000 0.856 486 R HN 0.456 nan 8.270 nan 0.000 0.437 487 E N -1.130 119.070 120.200 0.001 0.000 2.447 487 E HA 0.037 4.387 4.350 0.000 0.000 0.204 487 E C 1.704 178.313 176.600 0.015 0.000 0.977 487 E CA 0.012 56.419 56.400 0.012 0.000 0.950 487 E CB 0.552 30.253 29.700 0.000 0.000 0.975 487 E HN 0.212 nan 8.360 nan 0.000 0.496 488 K N -0.320 120.085 120.400 0.008 0.000 2.044 488 K HA -0.014 4.306 4.320 0.000 0.000 0.204 488 K C 1.393 178.003 176.600 0.017 0.000 1.049 488 K CA 1.114 57.406 56.287 0.009 0.000 0.945 488 K CB 0.155 32.656 32.500 0.001 0.000 0.724 488 K HN 0.234 nan 8.250 nan 0.000 0.440 489 G N 0.685 109.497 108.800 0.021 0.000 2.268 489 G HA2 -0.250 3.710 3.960 0.000 0.000 0.240 489 G HA3 -0.250 3.710 3.960 0.000 0.000 0.240 489 G C 0.122 175.035 174.900 0.022 0.000 1.010 489 G CA 0.495 45.612 45.100 0.028 0.000 0.618 489 G HN 0.412 nan 8.290 nan 0.000 0.516 490 E N -1.183 119.026 120.200 0.015 0.000 2.493 490 E HA 0.819 5.169 4.350 0.000 0.000 0.243 490 E C -0.714 175.889 176.600 0.006 0.000 0.875 490 E CA -1.012 55.396 56.400 0.013 0.000 0.872 490 E CB 1.452 31.159 29.700 0.012 0.000 1.476 490 E HN 0.127 nan 8.360 nan 0.000 0.394 491 L N 1.761 122.987 121.223 0.006 0.000 2.427 491 L HA 0.276 4.617 4.340 0.000 0.000 0.264 491 L C -0.591 176.278 176.870 -0.001 0.000 0.989 491 L CA -0.691 54.147 54.840 -0.003 0.000 0.865 491 L CB 1.679 43.736 42.059 -0.003 0.000 1.209 491 L HN 0.505 nan 8.230 nan 0.000 0.430 492 S N 1.188 116.884 115.700 -0.006 0.000 2.562 492 S HA 0.162 4.632 4.470 0.000 0.000 0.281 492 S C 0.999 175.596 174.600 -0.005 0.000 1.333 492 S CA -0.591 57.607 58.200 -0.004 0.000 1.052 492 S CB 1.370 64.566 63.200 -0.006 0.000 0.884 492 S HN 0.609 nan 8.310 nan 0.000 0.506 493 K N 1.591 121.992 120.400 0.002 0.000 2.113 493 K HA -0.181 4.139 4.320 0.000 0.000 0.208 493 K C 1.714 178.314 176.600 -0.000 0.000 1.047 493 K CA 1.940 58.230 56.287 0.006 0.000 0.928 493 K CB -0.249 32.259 32.500 0.012 0.000 0.716 493 K HN 0.677 nan 8.250 nan 0.000 0.446 494 E N 0.511 120.708 120.200 -0.003 0.000 2.265 494 E HA -0.160 4.190 4.350 0.000 0.000 0.196 494 E C 1.514 178.103 176.600 -0.018 0.000 0.996 494 E CA 0.629 57.026 56.400 -0.006 0.000 0.832 494 E CB 0.041 29.738 29.700 -0.005 0.000 0.756 494 E HN 0.109 nan 8.360 nan 0.000 0.491 495 L N -0.571 120.635 121.223 -0.029 0.000 2.408 495 L HA 0.200 4.540 4.340 0.000 0.000 0.215 495 L C 1.640 178.458 176.870 -0.088 0.000 1.081 495 L CA 0.652 55.461 54.840 -0.052 0.000 0.840 495 L CB -0.133 41.896 42.059 -0.050 0.000 1.002 495 L HN 0.136 nan 8.230 nan 0.000 0.468 496 L N 0.336 121.517 121.223 -0.071 0.000 2.042 496 L HA -0.073 4.268 4.340 0.000 0.000 0.210 496 L C 2.248 179.059 176.870 -0.099 0.000 1.076 496 L CA 2.066 56.848 54.840 -0.098 0.000 0.749 496 L CB -0.571 41.484 42.059 -0.006 0.000 0.893 496 L HN 0.262 nan 8.230 nan 0.000 0.432 497 A N -2.492 120.307 122.820 -0.034 0.000 2.208 497 A HA 0.005 4.325 4.320 0.000 0.000 0.209 497 A C 2.346 179.916 177.584 -0.024 0.000 1.161 497 A CA 0.996 53.030 52.037 -0.004 0.000 0.782 497 A CB -0.444 18.568 19.000 0.020 0.000 0.816 497 A HN 0.443 nan 8.150 nan 0.000 0.477 498 S N -0.852 114.813 115.700 -0.058 0.000 2.458 498 S HA 0.025 4.495 4.470 0.000 0.000 0.223 498 S C 1.677 176.210 174.600 -0.112 0.000 1.019 498 S CA 0.578 58.742 58.200 -0.059 0.000 0.937 498 S CB -0.293 62.877 63.200 -0.050 0.000 0.788 498 S HN 0.339 nan 8.310 nan 0.000 0.511 499 L N 2.039 123.154 121.223 -0.180 0.000 2.027 499 L HA 0.132 4.472 4.340 0.000 0.000 0.206 499 L C 2.360 179.132 176.870 -0.163 0.000 1.074 499 L CA 1.667 56.357 54.840 -0.249 0.000 0.745 499 L CB -0.735 41.019 42.059 -0.507 0.000 0.898 499 L HN 0.207 nan 8.230 nan 0.000 0.433 500 K N -0.857 119.479 120.400 -0.108 0.000 2.044 500 K HA -0.193 4.127 4.320 0.000 0.000 0.210 500 K C 2.159 178.786 176.600 0.045 0.000 1.049 500 K CA 1.915 58.228 56.287 0.044 0.000 0.927 500 K CB -0.097 32.480 32.500 0.127 0.000 0.713 500 K HN 0.211 nan 8.250 nan 0.000 0.443 501 S N -0.154 115.566 115.700 0.034 0.000 2.406 501 S HA -0.050 4.420 4.470 0.000 0.000 0.228 501 S C 1.838 176.485 174.600 0.078 0.000 1.020 501 S CA 0.898 59.136 58.200 0.063 0.000 0.965 501 S CB 0.016 63.256 63.200 0.066 0.000 0.798 501 S HN 0.477 nan 8.310 nan 0.000 0.488 502 A N 1.304 124.118 122.820 -0.009 0.000 2.014 502 A HA -0.026 4.294 4.320 0.000 0.000 0.218 502 A C 2.216 179.972 177.584 0.287 0.000 1.163 502 A CA 1.607 53.611 52.037 -0.055 0.000 0.652 502 A CB -0.908 17.790 19.000 -0.503 0.000 0.808 502 A HN 0.464 nan 8.150 nan 0.000 0.449 503 T N -0.018 114.645 114.554 0.183 0.000 2.698 503 T HA -0.098 4.252 4.350 0.000 0.000 0.260 503 T C 1.727 176.507 174.700 0.133 0.000 1.044 503 T CA 1.503 63.679 62.100 0.126 0.000 1.149 503 T CB -0.291 68.504 68.868 -0.122 0.000 0.864 503 T HN 0.610 nan 8.240 nan 0.000 0.419 504 E N 0.928 121.187 120.200 0.098 0.000 2.265 504 E HA -0.058 4.292 4.350 0.000 0.000 0.196 504 E C 2.339 179.000 176.600 0.102 0.000 0.996 504 E CA 0.606 57.067 56.400 0.102 0.000 0.832 504 E CB -0.106 29.658 29.700 0.107 0.000 0.756 504 E HN 0.243 nan 8.360 nan 0.000 0.491 505 S N -0.471 115.318 115.700 0.148 0.000 2.423 505 S HA -0.114 4.356 4.470 0.000 0.000 0.231 505 S C 1.386 176.032 174.600 0.078 0.000 1.014 505 S CA 0.701 58.986 58.200 0.141 0.000 0.965 505 S CB -0.050 63.299 63.200 0.248 0.000 0.785 505 S HN 0.345 nan 8.310 nan 0.000 0.495 506 F N 0.621 120.519 119.950 -0.088 0.000 2.582 506 F HA 0.250 4.777 4.527 0.000 0.000 0.290 506 F C 1.829 177.612 175.800 -0.029 0.000 1.115 506 F CA 0.293 58.186 58.000 -0.178 0.000 1.445 506 F CB -0.272 38.571 39.000 -0.262 0.000 1.126 506 F HN -0.050 nan 8.300 nan 0.000 0.574 507 V N 0.902 120.824 119.914 0.012 0.000 2.252 507 V HA -0.344 3.776 4.120 0.000 0.000 0.249 507 V C 2.656 178.662 176.094 -0.146 0.000 1.056 507 V CA 2.239 64.514 62.300 -0.040 0.000 1.022 507 V CB -1.324 30.521 31.823 0.037 0.000 0.641 507 V HN 0.426 nan 8.190 nan 0.000 0.445 508 A N -1.940 120.817 122.820 -0.105 0.000 2.209 508 A HA 0.026 4.346 4.320 0.000 0.000 0.212 508 A C 1.449 178.946 177.584 -0.144 0.000 1.158 508 A CA 1.517 53.494 52.037 -0.101 0.000 0.742 508 A CB -0.275 18.694 19.000 -0.052 0.000 0.790 508 A HN 0.523 nan 8.150 nan 0.000 0.472 509 T N 0.000 114.413 114.554 -0.234 0.000 3.816 509 T HA 0.000 4.350 4.350 0.000 0.000 0.228 509 T CA 0.000 61.942 62.100 -0.263 0.000 1.349 509 T CB 0.000 68.751 68.868 -0.195 0.000 0.612 509 T HN 0.000 nan 8.240 nan 0.000 0.658