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 1n40_1_A DATA FIRST_RESID 2 DATA SEQUENCE TATVLLEVPF SARGDRIPDA VAELRTREPI RKVRTITGAE AWLVSSYALC DATA SEQUENCE TQVLEDRRFS MKETAAAGAP RLNALTVPPE VVNNMGNIAD AGLRKAVMKA DATA SEQUENCE ITPKAPGLEQ FLRDTANSLL DNLITEGAPA DLRNDFADPL ATALHCKVLG DATA SEQUENCE IPQEDGPKLF RSLSIAFMSS ADPIPAAKIN WDRDIEYMAG ILENPNITTG DATA SEQUENCE LMGELSRLRK DPAYSHVSDE LFATIGVTFF GAGVISTGSF LTTALISLIQ DATA SEQUENCE RPQLRNLLHE KPELIPAGVE ELLRINLSFA DGLPRLATAD IQVGDVLVRK DATA SEQUENCE GELVLVLLEG ANFDPEHFPN PGSIELDRPN PTSHLAFGRG QHFCPGSALG DATA SEQUENCE RRHAQIGIEA LLKKMPGVDL AVPIDQLVWR TRFQRRIPER LPVLW 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.698 174.700 -0.003 0.000 1.109 2 T CA 0.000 nan 62.100 nan 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 A N 1.699 124.517 122.820 -0.003 0.000 2.540 3 A HA 0.589 4.889 4.320 -0.033 0.000 0.239 3 A C 0.878 178.460 177.584 -0.004 0.000 1.061 3 A CA 1.036 53.072 52.037 -0.003 0.000 0.758 3 A CB -0.835 18.164 19.000 -0.003 0.000 0.991 3 A HN 1.753 nan 8.150 nan 0.000 0.502 4 T N -0.128 114.424 114.554 -0.004 0.000 2.908 4 T HA 0.623 4.953 4.350 -0.033 0.000 0.290 4 T C 0.184 174.880 174.700 -0.005 0.000 1.034 4 T CA -0.210 61.887 62.100 -0.005 0.000 1.010 4 T CB 0.961 69.825 68.868 -0.007 0.000 1.068 4 T HN 1.591 nan 8.240 nan 0.000 0.481 5 V N 0.611 120.522 119.914 -0.005 0.000 3.185 5 V HA 0.532 4.632 4.120 -0.033 0.000 0.305 5 V C 0.552 176.643 176.094 -0.006 0.000 1.090 5 V CA -1.171 61.126 62.300 -0.006 0.000 1.107 5 V CB 0.102 31.922 31.823 -0.005 0.000 1.061 5 V HN 0.897 nan 8.190 nan 0.000 0.480 6 L N 2.826 124.042 121.223 -0.012 0.000 2.525 6 L HA 0.222 4.542 4.340 -0.033 0.000 0.278 6 L C 0.146 177.017 176.870 0.001 0.000 1.218 6 L CA 0.094 54.925 54.840 -0.014 0.000 0.878 6 L CB 0.011 42.049 42.059 -0.035 0.000 1.127 6 L HN 0.862 nan 8.230 nan 0.000 0.492 7 L N 5.236 126.469 121.223 0.016 0.000 2.640 7 L HA 0.003 4.324 4.340 -0.033 0.000 0.280 7 L C 0.064 176.980 176.870 0.077 0.000 1.229 7 L CA 0.895 55.769 54.840 0.056 0.000 0.919 7 L CB -0.228 41.879 42.059 0.081 0.000 1.168 7 L HN 0.719 nan 8.230 nan 0.000 0.496 8 E N 3.906 124.166 120.200 0.100 0.000 2.266 8 E HA 0.542 4.872 4.350 -0.033 0.000 0.277 8 E C -0.767 175.908 176.600 0.125 0.000 1.018 8 E CA -0.728 55.720 56.400 0.080 0.000 0.840 8 E CB 1.682 31.416 29.700 0.058 0.000 1.082 8 E HN 0.558 nan 8.360 nan 0.000 0.395 9 V N -0.068 119.848 119.914 0.003 0.000 2.815 9 V HA 0.646 4.746 4.120 -0.033 0.000 0.314 9 V C -2.389 173.652 176.094 -0.087 0.000 1.064 9 V CA -2.398 59.823 62.300 -0.131 0.000 0.952 9 V CB 1.287 32.960 31.823 -0.250 0.000 1.020 9 V HN 0.570 nan 8.190 nan 0.000 0.439 10 P HA 0.377 nan 4.420 nan 0.000 0.276 10 P C 0.400 177.659 177.300 -0.068 0.000 1.252 10 P CA -0.279 62.694 63.100 -0.212 0.000 0.802 10 P CB 1.029 32.653 31.700 -0.127 0.000 1.035 11 F N -0.364 119.570 119.950 -0.027 0.000 2.128 11 F HA -0.047 4.461 4.527 -0.032 0.000 0.295 11 F C 1.577 177.351 175.800 -0.044 0.000 1.100 11 F CA 0.813 58.791 58.000 -0.037 0.000 1.260 11 F CB 0.025 38.996 39.000 -0.048 0.000 1.009 11 F HN 0.359 nan 8.300 nan 0.000 0.476 12 S N -0.898 114.876 115.700 0.124 0.000 2.535 12 S HA 0.621 5.071 4.470 -0.033 0.000 0.272 12 S C -0.166 174.417 174.600 -0.029 0.000 1.149 12 S CA -0.404 57.811 58.200 0.024 0.000 0.888 12 S CB 1.689 64.878 63.200 -0.017 0.000 1.110 12 S HN 0.147 nan 8.310 nan 0.000 0.463 13 A N 2.562 125.369 122.820 -0.022 0.000 2.208 13 A HA 0.282 4.582 4.320 -0.033 0.000 0.209 13 A C 1.020 178.504 177.584 -0.166 0.000 1.161 13 A CA 0.023 52.059 52.037 -0.001 0.000 0.782 13 A CB -0.318 18.746 19.000 0.107 0.000 0.816 13 A HN 0.785 nan 8.150 nan 0.000 0.477 14 R N -0.469 119.789 120.500 -0.403 0.000 2.442 14 R HA 0.277 4.597 4.340 -0.033 0.000 0.291 14 R C 1.010 176.684 176.300 -1.043 0.000 1.069 14 R CA 0.448 55.889 56.100 -1.098 0.000 1.022 14 R CB 0.526 30.349 30.300 -0.794 0.000 0.976 14 R HN 0.238 nan 8.270 nan 0.000 0.443 15 G N 1.596 109.305 108.800 -1.819 0.000 3.393 15 G HA2 -0.086 3.855 3.960 -0.033 0.000 0.255 15 G HA3 -0.086 3.855 3.960 -0.033 0.000 0.255 15 G C 0.341 174.973 174.900 -0.447 0.000 1.097 15 G CA -0.267 44.349 45.100 -0.807 0.000 0.780 15 G HN 0.705 nan 8.290 nan 0.000 0.540 16 D N -0.073 120.020 120.400 -0.511 0.000 2.398 16 D HA 0.067 4.687 4.640 -0.033 0.000 0.210 16 D C 0.876 177.124 176.300 -0.086 0.000 1.094 16 D CA -0.309 53.634 54.000 -0.095 0.000 0.839 16 D CB 0.359 41.223 40.800 0.107 0.000 0.963 16 D HN 0.515 nan 8.370 nan 0.000 0.506 17 R N -0.578 119.821 120.500 -0.168 0.000 2.594 17 R HA 0.496 4.816 4.340 -0.033 0.000 0.265 17 R C -1.627 174.566 176.300 -0.178 0.000 1.070 17 R CA -0.921 55.106 56.100 -0.121 0.000 0.909 17 R CB 0.813 31.055 30.300 -0.097 0.000 1.243 17 R HN -0.020 nan 8.270 nan 0.000 0.455 18 I N 3.176 123.619 120.570 -0.211 0.000 2.428 18 I HA 0.351 4.501 4.170 -0.033 0.000 0.289 18 I C -1.973 174.039 176.117 -0.175 0.000 1.019 18 I CA -2.213 58.912 61.300 -0.291 0.000 1.351 18 I CB 1.581 39.201 38.000 -0.634 0.000 1.412 18 I HN 0.591 nan 8.210 nan 0.000 0.513 19 P HA 0.108 nan 4.420 nan 0.000 0.268 19 P C -0.580 176.659 177.300 -0.102 0.000 1.205 19 P CA -0.116 62.928 63.100 -0.094 0.000 0.771 19 P CB 0.433 32.098 31.700 -0.059 0.000 0.858 20 D N 1.216 121.561 120.400 -0.092 0.000 2.371 20 D HA -0.056 4.564 4.640 -0.033 0.000 0.221 20 D C 1.615 177.858 176.300 -0.095 0.000 0.986 20 D CA 0.583 54.536 54.000 -0.077 0.000 0.899 20 D CB -0.553 40.218 40.800 -0.048 0.000 0.902 20 D HN 0.288 nan 8.370 nan 0.000 0.530 21 A N 0.730 123.456 122.820 -0.157 0.000 1.978 21 A HA -0.152 4.148 4.320 -0.033 0.000 0.220 21 A C 2.284 179.774 177.584 -0.157 0.000 1.170 21 A CA 1.230 53.127 52.037 -0.234 0.000 0.636 21 A CB -0.857 17.841 19.000 -0.504 0.000 0.810 21 A HN 0.229 nan 8.150 nan 0.000 0.448 22 V N -0.306 119.565 119.914 -0.071 0.000 2.295 22 V HA -0.260 3.840 4.120 -0.033 0.000 0.246 22 V C 3.036 179.150 176.094 0.033 0.000 1.049 22 V CA 2.008 64.335 62.300 0.045 0.000 1.024 22 V CB -1.226 30.628 31.823 0.052 0.000 0.648 22 V HN 0.618 nan 8.190 nan 0.000 0.447 23 A N -0.278 122.547 122.820 0.009 0.000 1.969 23 A HA -0.165 4.135 4.320 -0.033 0.000 0.218 23 A C 2.283 179.881 177.584 0.023 0.000 1.169 23 A CA 1.760 53.817 52.037 0.033 0.000 0.635 23 A CB -0.421 18.599 19.000 0.034 0.000 0.810 23 A HN 0.526 nan 8.150 nan 0.000 0.445 24 E N -0.594 119.603 120.200 -0.006 0.000 2.047 24 E HA -0.137 4.193 4.350 -0.033 0.000 0.191 24 E C 2.043 178.645 176.600 0.004 0.000 0.987 24 E CA 1.182 57.575 56.400 -0.011 0.000 0.799 24 E CB -0.681 28.994 29.700 -0.041 0.000 0.752 24 E HN 0.566 nan 8.360 nan 0.000 0.449 25 L N 0.609 121.836 121.223 0.006 0.000 2.012 25 L HA -0.120 4.200 4.340 -0.033 0.000 0.210 25 L C 2.632 179.537 176.870 0.058 0.000 1.073 25 L CA 1.962 56.828 54.840 0.042 0.000 0.748 25 L CB -0.593 41.519 42.059 0.089 0.000 0.891 25 L HN 0.112 nan 8.230 nan 0.000 0.431 26 R N -1.236 119.303 120.500 0.065 0.000 2.091 26 R HA -0.175 4.146 4.340 -0.033 0.000 0.238 26 R C 2.099 178.434 176.300 0.058 0.000 1.136 26 R CA 2.039 58.182 56.100 0.072 0.000 0.959 26 R CB -0.313 30.039 30.300 0.087 0.000 0.856 26 R HN 0.351 nan 8.270 nan 0.000 0.437 27 T N -0.079 114.503 114.554 0.048 0.000 2.737 27 T HA -0.115 4.215 4.350 -0.033 0.000 0.265 27 T C 2.244 176.964 174.700 0.033 0.000 1.038 27 T CA 2.051 64.174 62.100 0.038 0.000 1.144 27 T CB -0.232 68.654 68.868 0.031 0.000 0.866 27 T HN 0.484 nan 8.240 nan 0.000 0.434 28 R N 0.976 121.494 120.500 0.031 0.000 2.100 28 R HA 0.286 4.607 4.340 -0.033 0.000 0.220 28 R C 1.250 177.571 176.300 0.036 0.000 1.091 28 R CA 1.178 57.295 56.100 0.028 0.000 0.986 28 R CB -0.264 30.049 30.300 0.022 0.000 0.888 28 R HN 0.539 nan 8.270 nan 0.000 0.444 29 E N -0.395 119.833 120.200 0.047 0.000 3.079 29 E HA 0.169 4.499 4.350 -0.033 0.000 0.329 29 E C -2.344 174.299 176.600 0.071 0.000 1.166 29 E CA -1.180 55.257 56.400 0.061 0.000 0.876 29 E CB 1.807 31.552 29.700 0.074 0.000 1.479 29 E HN 0.197 nan 8.360 nan 0.000 0.384 30 P HA -0.009 nan 4.420 nan 0.000 0.237 30 P C 0.375 177.707 177.300 0.054 0.000 1.178 30 P CA 0.546 63.680 63.100 0.057 0.000 0.766 30 P CB 0.490 32.216 31.700 0.043 0.000 0.876 31 I N 0.342 120.947 120.570 0.057 0.000 2.468 31 I HA 0.467 4.617 4.170 -0.033 0.000 0.285 31 I C -0.976 175.263 176.117 0.203 0.000 1.039 31 I CA -1.268 60.087 61.300 0.091 0.000 1.074 31 I CB 1.288 39.271 38.000 -0.028 0.000 1.228 31 I HN -0.200 nan 8.210 nan 0.000 0.436 32 R N 5.441 126.132 120.500 0.317 0.000 2.707 32 R HA 0.484 4.804 4.340 -0.033 0.000 0.272 32 R C -1.646 174.839 176.300 0.308 0.000 1.011 32 R CA -1.017 55.302 56.100 0.365 0.000 0.893 32 R CB 1.163 31.590 30.300 0.211 0.000 1.233 32 R HN 0.436 nan 8.270 nan 0.000 0.464 33 K N 1.721 122.198 120.400 0.129 0.000 2.298 33 K HA 0.389 4.690 4.320 -0.033 0.000 0.280 33 K C -0.430 176.095 176.600 -0.125 0.000 1.032 33 K CA -0.357 55.758 56.287 -0.287 0.000 0.958 33 K CB 0.893 33.119 32.500 -0.456 0.000 0.978 33 K HN 0.559 nan 8.250 nan 0.000 0.472 34 V N 0.657 120.473 119.914 -0.163 0.000 3.160 34 V HA 0.616 4.716 4.120 -0.033 0.000 0.310 34 V C -1.145 174.883 176.094 -0.111 0.000 1.181 34 V CA -1.260 60.995 62.300 -0.076 0.000 1.047 34 V CB 1.798 33.611 31.823 -0.017 0.000 1.068 34 V HN 0.854 nan 8.190 nan 0.000 0.441 35 R N 1.133 121.594 120.500 -0.064 0.000 2.445 35 R HA 0.663 4.983 4.340 -0.033 0.000 0.308 35 R C 0.117 176.385 176.300 -0.052 0.000 0.961 35 R CA 0.212 56.273 56.100 -0.065 0.000 0.862 35 R CB 1.741 32.013 30.300 -0.046 0.000 1.144 35 R HN 1.178 nan 8.270 nan 0.000 0.447 36 T N 1.014 115.532 114.554 -0.060 0.000 2.824 36 T HA 0.172 4.502 4.350 -0.033 0.000 0.277 36 T C 1.815 176.491 174.700 -0.039 0.000 0.975 36 T CA -0.660 61.408 62.100 -0.054 0.000 0.966 36 T CB 0.583 69.416 68.868 -0.057 0.000 1.054 36 T HN 0.680 nan 8.240 nan 0.000 0.533 37 I N -1.041 119.508 120.570 -0.035 0.000 2.567 37 I HA -0.050 4.100 4.170 -0.033 0.000 0.257 37 I C 2.145 178.247 176.117 -0.025 0.000 1.184 37 I CA 1.570 62.856 61.300 -0.024 0.000 1.451 37 I CB -1.185 36.805 38.000 -0.018 0.000 1.089 37 I HN 0.828 nan 8.210 nan 0.000 0.441 38 T N -2.148 112.387 114.554 -0.032 0.000 3.088 38 T HA 0.366 4.696 4.350 -0.033 0.000 0.259 38 T C 1.643 176.324 174.700 -0.030 0.000 1.122 38 T CA 0.583 62.664 62.100 -0.031 0.000 1.095 38 T CB 0.136 68.983 68.868 -0.035 0.000 0.930 38 T HN 0.750 nan 8.240 nan 0.000 0.508 39 G N 1.057 109.837 108.800 -0.033 0.000 2.194 39 G HA2 -0.040 3.900 3.960 -0.033 0.000 0.236 39 G HA3 -0.040 3.900 3.960 -0.033 0.000 0.236 39 G C 0.362 175.235 174.900 -0.046 0.000 0.987 39 G CA -0.096 44.983 45.100 -0.035 0.000 0.635 39 G HN 1.176 nan 8.290 nan 0.000 0.520 40 A N 0.228 123.018 122.820 -0.050 0.000 2.425 40 A HA 0.583 4.883 4.320 -0.033 0.000 0.242 40 A C 0.494 178.025 177.584 -0.088 0.000 1.077 40 A CA 0.418 52.418 52.037 -0.062 0.000 0.781 40 A CB 0.271 19.237 19.000 -0.056 0.000 1.020 40 A HN 0.512 nan 8.150 nan 0.000 0.494 41 E N -0.304 119.826 120.200 -0.116 0.000 2.319 41 E HA 0.564 4.895 4.350 -0.033 0.000 0.268 41 E C -0.108 176.359 176.600 -0.221 0.000 1.050 41 E CA -0.038 56.249 56.400 -0.188 0.000 0.878 41 E CB 1.514 31.073 29.700 -0.234 0.000 1.066 41 E HN 0.841 nan 8.360 nan 0.000 0.406 42 A N 1.901 124.538 122.820 -0.304 0.000 2.609 42 A HA 0.470 4.770 4.320 -0.033 0.000 0.291 42 A C -2.105 175.236 177.584 -0.405 0.000 1.096 42 A CA -0.823 51.048 52.037 -0.277 0.000 0.684 42 A CB 0.747 19.677 19.000 -0.117 0.000 1.282 42 A HN 0.612 nan 8.150 nan 0.000 0.412 43 W N 1.271 122.569 121.300 -0.003 0.000 2.316 43 W HA 0.537 5.192 4.660 -0.009 0.000 0.308 43 W C 0.007 176.507 176.519 -0.031 0.000 1.106 43 W CA -0.360 56.979 57.345 -0.010 0.000 1.262 43 W CB 1.426 30.881 29.460 -0.009 0.000 1.233 43 W HN 0.475 nan 8.180 nan 0.000 0.447 44 L N 5.899 127.237 121.223 0.191 0.000 2.264 44 L HA 0.520 4.841 4.340 -0.033 0.000 0.289 44 L C -0.786 176.148 176.870 0.108 0.000 1.044 44 L CA -0.507 54.391 54.840 0.096 0.000 0.807 44 L CB 0.855 42.951 42.059 0.062 0.000 1.192 44 L HN 0.144 nan 8.230 nan 0.000 0.425 45 V N 5.094 125.035 119.914 0.045 0.000 2.398 45 V HA 0.372 4.472 4.120 -0.033 0.000 0.286 45 V C 0.775 176.878 176.094 0.015 0.000 1.026 45 V CA -0.098 62.211 62.300 0.014 0.000 0.868 45 V CB 1.438 33.227 31.823 -0.057 0.000 0.982 45 V HN 0.931 nan 8.190 nan 0.000 0.443 46 S N 1.060 116.784 115.700 0.040 0.000 2.787 46 S HA 0.170 4.621 4.470 -0.033 0.000 0.255 46 S C 0.530 175.178 174.600 0.080 0.000 1.051 46 S CA 0.100 58.339 58.200 0.065 0.000 1.124 46 S CB 0.375 63.633 63.200 0.098 0.000 1.104 46 S HN 0.788 nan 8.310 nan 0.000 0.623 47 S N 0.363 116.100 115.700 0.062 0.000 2.608 47 S HA 0.552 5.002 4.470 -0.033 0.000 0.291 47 S C 0.511 175.164 174.600 0.088 0.000 1.146 47 S CA -0.677 57.579 58.200 0.092 0.000 1.043 47 S CB 0.826 64.072 63.200 0.077 0.000 1.037 47 S HN 0.223 nan 8.310 nan 0.000 0.520 48 Y N 2.291 122.594 120.300 0.004 0.000 2.128 48 Y HA -0.113 4.418 4.550 -0.032 0.000 0.284 48 Y C 2.526 178.379 175.900 -0.078 0.000 1.154 48 Y CA 2.323 60.386 58.100 -0.061 0.000 1.149 48 Y CB -0.936 37.441 38.460 -0.137 0.000 0.976 48 Y HN 0.888 nan 8.280 nan 0.000 0.505 49 A N 0.096 123.006 122.820 0.150 0.000 1.877 49 A HA -0.172 4.129 4.320 -0.033 0.000 0.216 49 A C 2.252 179.817 177.584 -0.032 0.000 1.186 49 A CA 2.000 54.080 52.037 0.071 0.000 0.620 49 A CB -1.089 17.959 19.000 0.080 0.000 0.822 49 A HN 0.548 nan 8.150 nan 0.000 0.443 50 L N -1.176 120.025 121.223 -0.037 0.000 2.179 50 L HA -0.144 4.176 4.340 -0.033 0.000 0.208 50 L C 2.634 179.426 176.870 -0.130 0.000 1.096 50 L CA 0.650 55.445 54.840 -0.075 0.000 0.779 50 L CB -0.653 41.369 42.059 -0.062 0.000 0.922 50 L HN 0.466 nan 8.230 nan 0.000 0.443 51 C N -0.294 118.921 119.300 -0.142 0.000 2.429 51 C HA -0.160 4.280 4.460 -0.033 0.000 0.277 51 C C 2.976 177.837 174.990 -0.216 0.000 1.262 51 C CA 1.432 60.342 59.018 -0.181 0.000 1.733 51 C CB -0.768 26.863 27.740 -0.181 0.000 2.010 51 C HN 0.505 nan 8.230 nan 0.000 0.483 52 T N 0.034 114.418 114.554 -0.283 0.000 2.746 52 T HA -0.251 4.079 4.350 -0.033 0.000 0.267 52 T C 1.873 176.497 174.700 -0.126 0.000 1.039 52 T CA 1.679 63.630 62.100 -0.248 0.000 1.142 52 T CB -0.406 68.289 68.868 -0.288 0.000 0.866 52 T HN 0.662 nan 8.240 nan 0.000 0.444 53 Q N 0.445 120.185 119.800 -0.100 0.000 2.061 53 Q HA -0.141 4.179 4.340 -0.033 0.000 0.204 53 Q C 2.349 178.335 176.000 -0.024 0.000 0.984 53 Q CA 1.581 57.361 55.803 -0.039 0.000 0.846 53 Q CB -0.239 28.482 28.738 -0.029 0.000 0.902 53 Q HN 0.371 nan 8.270 nan 0.000 0.421 54 V N 1.033 120.856 119.914 -0.151 0.000 2.307 54 V HA -0.266 3.835 4.120 -0.033 0.000 0.245 54 V C 2.340 178.405 176.094 -0.048 0.000 1.045 54 V CA 1.530 63.659 62.300 -0.286 0.000 1.024 54 V CB -0.465 31.023 31.823 -0.558 0.000 0.651 54 V HN 0.397 nan 8.190 nan 0.000 0.449 55 L N -0.409 120.780 121.223 -0.057 0.000 2.275 55 L HA -0.094 4.226 4.340 -0.033 0.000 0.215 55 L C 2.174 179.074 176.870 0.050 0.000 1.119 55 L CA 1.239 56.085 54.840 0.009 0.000 0.790 55 L CB -0.405 41.640 42.059 -0.023 0.000 0.919 55 L HN 0.409 nan 8.230 nan 0.000 0.443 56 E N -0.918 119.303 120.200 0.036 0.000 2.479 56 E HA -0.036 4.295 4.350 -0.033 0.000 0.193 56 E C -0.094 176.548 176.600 0.070 0.000 1.049 56 E CA -0.078 56.345 56.400 0.038 0.000 0.870 56 E CB 0.327 30.031 29.700 0.008 0.000 0.944 56 E HN 0.166 nan 8.360 nan 0.000 0.492 57 D N 0.490 120.974 120.400 0.139 0.000 2.461 57 D HA 0.129 4.749 4.640 -0.033 0.000 0.240 57 D C 0.529 176.926 176.300 0.160 0.000 1.094 57 D CA -0.384 53.707 54.000 0.153 0.000 0.868 57 D CB 0.587 41.530 40.800 0.238 0.000 1.062 57 D HN -0.145 nan 8.370 nan 0.000 0.530 58 R N 2.039 122.587 120.500 0.080 0.000 2.285 58 R HA 0.014 4.334 4.340 -0.033 0.000 0.213 58 R C 1.605 177.925 176.300 0.033 0.000 1.068 58 R CA 0.597 56.744 56.100 0.078 0.000 1.004 58 R CB 0.279 30.606 30.300 0.045 0.000 0.873 58 R HN 0.327 nan 8.270 nan 0.000 0.467 59 R N -0.160 120.303 120.500 -0.061 0.000 2.241 59 R HA -0.061 4.259 4.340 -0.033 0.000 0.224 59 R C -0.111 176.017 176.300 -0.287 0.000 1.101 59 R CA 0.630 56.616 56.100 -0.192 0.000 0.995 59 R CB -0.015 30.110 30.300 -0.291 0.000 0.870 59 R HN 0.030 nan 8.270 nan 0.000 0.463 60 F N 0.871 120.837 119.950 0.025 0.000 2.423 60 F HA 0.144 4.648 4.527 -0.038 0.000 0.356 60 F C 0.573 176.400 175.800 0.046 0.000 1.170 60 F CA -0.376 57.643 58.000 0.032 0.000 1.163 60 F CB 0.901 39.917 39.000 0.026 0.000 1.318 60 F HN -0.210 nan 8.300 nan 0.000 0.569 61 S N 4.757 120.553 115.700 0.161 0.000 2.480 61 S HA 0.265 4.715 4.470 -0.033 0.000 0.286 61 S C 1.185 175.838 174.600 0.089 0.000 1.180 61 S CA -0.776 57.496 58.200 0.119 0.000 1.075 61 S CB 0.789 64.029 63.200 0.067 0.000 0.996 61 S HN 0.831 nan 8.310 nan 0.000 0.487 62 M N 5.126 124.763 119.600 0.061 0.000 2.077 62 M HA -0.022 4.438 4.480 -0.033 0.000 0.261 62 M C 2.126 178.399 176.300 -0.045 0.000 1.070 62 M CA 1.703 56.958 55.300 -0.074 0.000 1.125 62 M CB -0.420 31.939 32.600 -0.402 0.000 1.339 62 M HN 0.830 nan 8.290 nan 0.000 0.409 63 K N 0.091 120.492 120.400 0.001 0.000 2.044 63 K HA -0.213 4.087 4.320 -0.033 0.000 0.210 63 K C 1.531 178.132 176.600 0.001 0.000 1.049 63 K CA 1.908 58.200 56.287 0.008 0.000 0.927 63 K CB -0.123 32.404 32.500 0.044 0.000 0.713 63 K HN 0.370 nan 8.250 nan 0.000 0.443 64 E N 0.113 120.322 120.200 0.014 0.000 2.418 64 E HA -0.094 4.237 4.350 -0.033 0.000 0.197 64 E C 1.850 178.453 176.600 0.004 0.000 1.026 64 E CA 1.356 57.762 56.400 0.010 0.000 0.862 64 E CB -0.209 29.502 29.700 0.018 0.000 0.799 64 E HN 0.607 nan 8.360 nan 0.000 0.518 65 T N -1.442 113.111 114.554 -0.001 0.000 2.897 65 T HA -0.051 4.279 4.350 -0.033 0.000 0.271 65 T C 1.837 176.521 174.700 -0.027 0.000 1.084 65 T CA 1.140 63.233 62.100 -0.011 0.000 1.123 65 T CB -0.080 68.776 68.868 -0.020 0.000 0.865 65 T HN 0.108 nan 8.240 nan 0.000 0.496 66 A N 1.083 123.884 122.820 -0.033 0.000 2.238 66 A HA 0.702 5.002 4.320 -0.033 0.000 0.208 66 A C 1.479 179.043 177.584 -0.034 0.000 1.177 66 A CA 0.238 52.248 52.037 -0.044 0.000 0.804 66 A CB -0.813 18.157 19.000 -0.051 0.000 0.823 66 A HN 0.816 nan 8.150 nan 0.000 0.482 67 A N 0.344 123.151 122.820 -0.021 0.000 2.498 67 A HA 0.505 4.805 4.320 -0.033 0.000 0.239 67 A C 0.874 178.446 177.584 -0.020 0.000 1.068 67 A CA 0.194 52.221 52.037 -0.016 0.000 0.766 67 A CB -0.281 18.714 19.000 -0.008 0.000 1.003 67 A HN 1.389 nan 8.150 nan 0.000 0.497 68 A N 1.572 124.381 122.820 -0.019 0.000 2.540 68 A HA 0.479 4.780 4.320 -0.033 0.000 0.239 68 A C 1.670 179.245 177.584 -0.015 0.000 1.061 68 A CA 0.786 52.812 52.037 -0.020 0.000 0.758 68 A CB -0.708 18.281 19.000 -0.018 0.000 0.991 68 A HN 2.776 nan 8.150 nan 0.000 0.502 69 G N 0.642 109.432 108.800 -0.017 0.000 2.179 69 G HA2 0.122 4.062 3.960 -0.033 0.000 0.260 69 G HA3 0.122 4.062 3.960 -0.033 0.000 0.260 69 G C 0.637 175.530 174.900 -0.012 0.000 0.977 69 G CA 0.573 45.665 45.100 -0.014 0.000 0.641 69 G HN 2.205 nan 8.290 nan 0.000 0.533 70 A N 1.111 123.924 122.820 -0.012 0.000 2.386 70 A HA 0.653 4.953 4.320 -0.033 0.000 0.248 70 A C -1.003 176.574 177.584 -0.013 0.000 1.082 70 A CA -0.362 51.671 52.037 -0.007 0.000 0.789 70 A CB 0.163 19.160 19.000 -0.006 0.000 1.025 70 A HN 0.338 nan 8.150 nan 0.000 0.490 71 P HA 0.202 nan 4.420 nan 0.000 0.268 71 P C -0.815 176.471 177.300 -0.023 0.000 1.204 71 P CA 0.268 63.355 63.100 -0.021 0.000 0.768 71 P CB 0.481 32.167 31.700 -0.023 0.000 0.842 72 R N 2.066 122.546 120.500 -0.032 0.000 2.562 72 R HA 0.259 4.580 4.340 -0.033 0.000 0.298 72 R C 1.056 177.331 176.300 -0.042 0.000 0.961 72 R CA -0.970 55.108 56.100 -0.036 0.000 0.881 72 R CB 1.715 31.990 30.300 -0.041 0.000 1.159 72 R HN 0.311 nan 8.270 nan 0.000 0.450 73 L N 2.698 123.896 121.223 -0.042 0.000 2.017 73 L HA -0.076 4.244 4.340 -0.033 0.000 0.208 73 L C 0.261 177.102 176.870 -0.049 0.000 1.073 73 L CA 1.868 56.681 54.840 -0.046 0.000 0.745 73 L CB -0.281 41.752 42.059 -0.043 0.000 0.894 73 L HN 0.846 nan 8.230 nan 0.000 0.432 74 N N -2.426 116.241 118.700 -0.053 0.000 3.020 74 N HA 0.464 5.184 4.740 -0.033 0.000 0.248 74 N C -1.107 174.363 175.510 -0.066 0.000 1.480 74 N CA -0.449 52.566 53.050 -0.058 0.000 0.874 74 N CB 1.074 39.524 38.487 -0.063 0.000 1.433 74 N HN 0.099 nan 8.380 nan 0.000 0.530 75 A N 0.816 123.594 122.820 -0.069 0.000 2.407 75 A HA 0.384 4.684 4.320 -0.033 0.000 0.248 75 A C 0.467 177.987 177.584 -0.107 0.000 1.082 75 A CA -0.492 51.499 52.037 -0.078 0.000 0.785 75 A CB -0.077 18.882 19.000 -0.069 0.000 1.020 75 A HN 0.559 nan 8.150 nan 0.000 0.489 76 L N 1.495 122.648 121.223 -0.117 0.000 2.525 76 L HA 0.095 4.415 4.340 -0.033 0.000 0.278 76 L C 1.665 178.421 176.870 -0.191 0.000 1.218 76 L CA 0.648 55.392 54.840 -0.160 0.000 0.878 76 L CB 0.480 42.444 42.059 -0.159 0.000 1.127 76 L HN 0.977 nan 8.230 nan 0.000 0.492 77 T N -0.982 113.421 114.554 -0.253 0.000 3.044 77 T HA 0.315 4.645 4.350 -0.033 0.000 0.260 77 T C 0.058 174.501 174.700 -0.429 0.000 1.019 77 T CA 0.006 61.934 62.100 -0.286 0.000 0.921 77 T CB 0.029 68.726 68.868 -0.285 0.000 1.053 77 T HN 0.381 nan 8.240 nan 0.000 0.533 78 V N -2.866 116.740 119.914 -0.514 0.000 3.130 78 V HA 0.802 4.902 4.120 -0.033 0.000 0.310 78 V C -3.234 172.511 176.094 -0.583 0.000 1.158 78 V CA -3.204 58.588 62.300 -0.847 0.000 1.029 78 V CB 1.350 32.645 31.823 -0.879 0.000 1.057 78 V HN -0.170 nan 8.190 nan 0.000 0.436 79 P HA 0.245 nan 4.420 nan 0.000 0.267 79 P C -2.080 175.098 177.300 -0.202 0.000 1.200 79 P CA -1.044 61.885 63.100 -0.286 0.000 0.772 79 P CB 0.122 31.723 31.700 -0.165 0.000 0.855 80 P HA -0.220 nan 4.420 nan 0.000 0.216 80 P C 1.202 178.461 177.300 -0.068 0.000 1.150 80 P CA 1.613 64.655 63.100 -0.097 0.000 0.837 80 P CB -0.090 31.569 31.700 -0.068 0.000 0.786 81 E N 0.484 120.658 120.200 -0.044 0.000 2.204 81 E HA -0.093 4.237 4.350 -0.033 0.000 0.195 81 E C 1.852 178.450 176.600 -0.003 0.000 0.990 81 E CA 1.064 57.457 56.400 -0.011 0.000 0.821 81 E CB -1.481 28.226 29.700 0.011 0.000 0.750 81 E HN 0.126 nan 8.360 nan 0.000 0.477 82 V N 1.574 121.471 119.914 -0.029 0.000 2.970 82 V HA -0.145 3.956 4.120 -0.033 0.000 0.260 82 V C 2.546 178.623 176.094 -0.029 0.000 1.100 82 V CA 0.942 63.238 62.300 -0.007 0.000 1.122 82 V CB -0.145 31.648 31.823 -0.050 0.000 0.721 82 V HN 0.104 nan 8.190 nan 0.000 0.483 83 V N 0.628 120.503 119.914 -0.065 0.000 2.469 83 V HA -0.202 3.898 4.120 -0.033 0.000 0.251 83 V C 1.890 177.965 176.094 -0.033 0.000 1.064 83 V CA 2.090 64.350 62.300 -0.066 0.000 1.066 83 V CB -0.770 31.005 31.823 -0.080 0.000 0.667 83 V HN 0.644 nan 8.190 nan 0.000 0.461 84 N N 0.450 119.151 118.700 0.002 0.000 2.346 84 N HA 0.002 4.722 4.740 -0.033 0.000 0.225 84 N C 1.254 176.812 175.510 0.081 0.000 1.144 84 N CA 0.057 53.133 53.050 0.043 0.000 0.837 84 N CB -0.534 37.981 38.487 0.046 0.000 1.069 84 N HN 0.365 nan 8.380 nan 0.000 0.487 85 N N 0.546 119.299 118.700 0.087 0.000 2.061 85 N HA -0.209 4.511 4.740 -0.033 0.000 0.193 85 N C 1.469 177.080 175.510 0.168 0.000 1.030 85 N CA 1.367 54.498 53.050 0.135 0.000 0.856 85 N CB -0.095 38.487 38.487 0.158 0.000 1.023 85 N HN 0.294 nan 8.380 nan 0.000 0.424 86 M N 0.013 119.727 119.600 0.190 0.000 2.159 86 M HA 0.097 4.558 4.480 -0.033 0.000 0.263 86 M C 1.889 178.283 176.300 0.157 0.000 1.063 86 M CA 1.704 57.131 55.300 0.212 0.000 1.110 86 M CB -1.100 31.649 32.600 0.248 0.000 1.374 86 M HN 0.195 nan 8.290 nan 0.000 0.411 87 G N 0.043 108.935 108.800 0.152 0.000 2.440 87 G HA2 -0.261 3.679 3.960 -0.033 0.000 0.218 87 G HA3 -0.261 3.679 3.960 -0.033 0.000 0.218 87 G C 1.430 176.377 174.900 0.078 0.000 1.154 87 G CA 1.076 46.240 45.100 0.107 0.000 0.767 87 G HN 0.508 nan 8.290 nan 0.000 0.552 88 N N 0.769 119.516 118.700 0.078 0.000 2.120 88 N HA -0.048 4.673 4.740 -0.033 0.000 0.188 88 N C 2.231 177.761 175.510 0.035 0.000 1.024 88 N CA 0.806 53.887 53.050 0.051 0.000 0.852 88 N CB -0.301 38.216 38.487 0.051 0.000 1.003 88 N HN 0.358 nan 8.380 nan 0.000 0.424 89 I N 1.200 121.803 120.570 0.055 0.000 2.163 89 I HA -0.260 3.890 4.170 -0.033 0.000 0.243 89 I C 2.329 178.469 176.117 0.039 0.000 1.085 89 I CA 1.179 62.498 61.300 0.032 0.000 1.347 89 I CB -0.318 37.725 38.000 0.071 0.000 1.044 89 I HN 0.075 nan 8.210 nan 0.000 0.408 90 A N 0.420 123.276 122.820 0.059 0.000 1.902 90 A HA -0.231 4.069 4.320 -0.033 0.000 0.217 90 A C 1.931 179.543 177.584 0.046 0.000 1.181 90 A CA 2.024 54.093 52.037 0.054 0.000 0.623 90 A CB -0.594 18.438 19.000 0.053 0.000 0.818 90 A HN 0.349 nan 8.150 nan 0.000 0.443 91 D N 0.129 120.553 120.400 0.039 0.000 2.178 91 D HA -0.028 4.592 4.640 -0.033 0.000 0.201 91 D C 1.922 178.242 176.300 0.032 0.000 0.980 91 D CA 1.372 55.391 54.000 0.031 0.000 0.842 91 D CB -0.308 40.508 40.800 0.026 0.000 0.948 91 D HN 0.449 nan 8.370 nan 0.000 0.472 92 A N -0.261 122.580 122.820 0.033 0.000 2.206 92 A HA 0.360 4.660 4.320 -0.033 0.000 0.211 92 A C 1.785 179.453 177.584 0.141 0.000 1.158 92 A CA 1.101 53.169 52.037 0.052 0.000 0.761 92 A CB -0.275 18.713 19.000 -0.021 0.000 0.801 92 A HN 0.249 nan 8.150 nan 0.000 0.473 93 G N -1.400 107.472 108.800 0.120 0.000 2.143 93 G HA2 -0.235 3.705 3.960 -0.033 0.000 0.248 93 G HA3 -0.235 3.705 3.960 -0.033 0.000 0.248 93 G C 0.537 175.576 174.900 0.232 0.000 0.991 93 G CA 0.494 45.698 45.100 0.174 0.000 0.689 93 G HN 0.508 nan 8.290 nan 0.000 0.522 94 L N -0.826 120.472 121.223 0.126 0.000 2.640 94 L HA 0.317 4.637 4.340 -0.033 0.000 0.230 94 L C 2.554 179.432 176.870 0.012 0.000 1.123 94 L CA 0.407 55.270 54.840 0.038 0.000 0.900 94 L CB -0.026 42.004 42.059 -0.048 0.000 1.146 94 L HN 0.297 nan 8.230 nan 0.000 0.484 95 R N 0.999 121.522 120.500 0.039 0.000 2.073 95 R HA -0.163 4.158 4.340 -0.033 0.000 0.234 95 R C 2.133 178.451 176.300 0.030 0.000 1.134 95 R CA 1.535 57.659 56.100 0.039 0.000 0.952 95 R CB 0.083 30.418 30.300 0.058 0.000 0.850 95 R HN 0.196 nan 8.270 nan 0.000 0.433 96 K N -0.244 120.178 120.400 0.035 0.000 2.032 96 K HA -0.127 4.173 4.320 -0.033 0.000 0.209 96 K C 2.088 178.695 176.600 0.012 0.000 1.048 96 K CA 1.492 57.797 56.287 0.029 0.000 0.927 96 K CB -0.160 32.361 32.500 0.035 0.000 0.712 96 K HN 0.259 nan 8.250 nan 0.000 0.441 97 A N 0.911 123.730 122.820 -0.001 0.000 1.898 97 A HA -0.097 4.203 4.320 -0.033 0.000 0.216 97 A C 2.355 179.908 177.584 -0.051 0.000 1.181 97 A CA 1.214 53.235 52.037 -0.027 0.000 0.620 97 A CB -0.531 18.439 19.000 -0.049 0.000 0.819 97 A HN 0.068 nan 8.150 nan 0.000 0.442 98 V N -0.008 119.860 119.914 -0.075 0.000 2.295 98 V HA -0.317 3.783 4.120 -0.033 0.000 0.246 98 V C 2.655 178.701 176.094 -0.081 0.000 1.049 98 V CA 2.302 64.511 62.300 -0.150 0.000 1.024 98 V CB -0.682 30.986 31.823 -0.257 0.000 0.648 98 V HN 0.574 nan 8.190 nan 0.000 0.447 99 M N -0.554 119.041 119.600 -0.008 0.000 2.159 99 M HA -0.205 4.255 4.480 -0.033 0.000 0.263 99 M C 2.329 178.647 176.300 0.029 0.000 1.063 99 M CA 1.832 57.160 55.300 0.047 0.000 1.110 99 M CB -0.478 32.163 32.600 0.069 0.000 1.374 99 M HN 0.223 nan 8.290 nan 0.000 0.411 100 K N 0.722 121.127 120.400 0.010 0.000 2.097 100 K HA -0.125 4.175 4.320 -0.033 0.000 0.206 100 K C 1.839 178.439 176.600 -0.001 0.000 1.049 100 K CA 1.493 57.783 56.287 0.006 0.000 0.933 100 K CB -0.073 32.428 32.500 0.000 0.000 0.717 100 K HN 0.286 nan 8.250 nan 0.000 0.442 101 A N 1.172 123.982 122.820 -0.015 0.000 2.121 101 A HA -0.024 4.276 4.320 -0.033 0.000 0.218 101 A C 1.754 179.336 177.584 -0.003 0.000 1.154 101 A CA 1.134 53.158 52.037 -0.020 0.000 0.679 101 A CB -0.559 18.416 19.000 -0.042 0.000 0.795 101 A HN 0.577 nan 8.150 nan 0.000 0.458 102 I N -2.416 118.166 120.570 0.021 0.000 3.927 102 I HA 0.212 4.362 4.170 -0.033 0.000 0.332 102 I C 0.598 176.740 176.117 0.042 0.000 1.485 102 I CA 0.051 61.383 61.300 0.052 0.000 1.131 102 I CB -0.256 37.831 38.000 0.145 0.000 1.092 102 I HN 0.103 nan 8.210 nan 0.000 0.410 103 T N -0.745 113.824 114.554 0.026 0.000 2.754 103 T HA 0.372 4.702 4.350 -0.033 0.000 0.286 103 T C -1.555 173.154 174.700 0.014 0.000 0.997 103 T CA -1.280 60.833 62.100 0.021 0.000 0.982 103 T CB 0.665 69.544 68.868 0.019 0.000 1.027 103 T HN 0.082 nan 8.240 nan 0.000 0.529 104 P HA 0.249 nan 4.420 nan 0.000 0.256 104 P C 0.734 178.049 177.300 0.026 0.000 1.384 104 P CA 0.022 63.139 63.100 0.028 0.000 0.879 104 P CB -0.391 31.334 31.700 0.042 0.000 1.403 105 K N -0.113 120.298 120.400 0.018 0.000 2.361 105 K HA 0.410 4.710 4.320 -0.033 0.000 0.196 105 K C 1.300 177.908 176.600 0.013 0.000 1.039 105 K CA 0.663 56.960 56.287 0.017 0.000 1.001 105 K CB -0.782 31.727 32.500 0.015 0.000 0.795 105 K HN 0.333 nan 8.250 nan 0.000 0.495 106 A N 2.484 125.308 122.820 0.007 0.000 2.531 106 A HA 0.448 4.748 4.320 -0.033 0.000 0.236 106 A C -2.241 175.348 177.584 0.008 0.000 1.062 106 A CA -0.993 51.044 52.037 0.000 0.000 0.760 106 A CB -0.368 18.625 19.000 -0.013 0.000 0.995 106 A HN 0.315 nan 8.150 nan 0.000 0.501 107 P HA 0.213 nan 4.420 nan 0.000 0.262 107 P C 1.049 178.359 177.300 0.017 0.000 1.182 107 P CA 1.708 64.815 63.100 0.012 0.000 0.761 107 P CB 0.451 32.156 31.700 0.007 0.000 0.795 108 G N 1.983 110.803 108.800 0.033 0.000 2.199 108 G HA2 -0.338 3.603 3.960 -0.033 0.000 0.254 108 G HA3 -0.338 3.603 3.960 -0.033 0.000 0.254 108 G C 0.673 175.628 174.900 0.091 0.000 0.982 108 G CA 0.310 45.444 45.100 0.056 0.000 0.632 108 G HN 0.541 nan 8.290 nan 0.000 0.529 109 L N 1.039 122.303 121.223 0.068 0.000 2.005 109 L HA 0.187 4.508 4.340 -0.033 0.000 0.207 109 L C 2.614 179.573 176.870 0.149 0.000 1.072 109 L CA 2.974 57.872 54.840 0.096 0.000 0.744 109 L CB -0.596 41.490 42.059 0.045 0.000 0.895 109 L HN 0.488 nan 8.230 nan 0.000 0.433 110 E N -1.096 119.163 120.200 0.098 0.000 2.077 110 E HA -0.307 4.023 4.350 -0.033 0.000 0.193 110 E C 2.117 178.767 176.600 0.082 0.000 0.989 110 E CA 1.250 57.701 56.400 0.084 0.000 0.800 110 E CB -0.147 29.588 29.700 0.058 0.000 0.746 110 E HN 0.463 nan 8.360 nan 0.000 0.452 111 Q N 0.590 120.442 119.800 0.086 0.000 2.096 111 Q HA -0.187 4.133 4.340 -0.033 0.000 0.204 111 Q C 1.789 177.839 176.000 0.084 0.000 0.982 111 Q CA 1.409 57.255 55.803 0.071 0.000 0.850 111 Q CB -0.453 28.326 28.738 0.069 0.000 0.901 111 Q HN 0.337 nan 8.270 nan 0.000 0.422 112 F N -0.374 119.581 119.950 0.008 0.000 2.134 112 F HA -0.157 4.350 4.527 -0.033 0.000 0.299 112 F C 1.686 177.491 175.800 0.008 0.000 1.097 112 F CA 1.241 59.246 58.000 0.009 0.000 1.264 112 F CB -0.143 38.863 39.000 0.009 0.000 1.001 112 F HN 0.126 nan 8.300 nan 0.000 0.479 113 L N -0.015 121.227 121.223 0.031 0.000 2.017 113 L HA -0.220 4.100 4.340 -0.033 0.000 0.208 113 L C 2.758 179.551 176.870 -0.129 0.000 1.073 113 L CA 1.623 56.426 54.840 -0.061 0.000 0.745 113 L CB -0.504 41.588 42.059 0.055 0.000 0.894 113 L HN 0.115 nan 8.230 nan 0.000 0.432 114 R N -0.066 120.393 120.500 -0.069 0.000 2.073 114 R HA -0.188 4.132 4.340 -0.033 0.000 0.234 114 R C 1.917 178.160 176.300 -0.094 0.000 1.134 114 R CA 1.945 58.010 56.100 -0.058 0.000 0.952 114 R CB -0.118 30.168 30.300 -0.023 0.000 0.850 114 R HN 0.322 nan 8.270 nan 0.000 0.433 115 D N -0.612 119.710 120.400 -0.130 0.000 2.123 115 D HA -0.131 4.489 4.640 -0.033 0.000 0.196 115 D C 1.775 177.954 176.300 -0.200 0.000 0.992 115 D CA 1.804 55.718 54.000 -0.143 0.000 0.833 115 D CB -0.427 40.291 40.800 -0.136 0.000 0.954 115 D HN 0.273 nan 8.370 nan 0.000 0.455 116 T N 0.709 115.052 114.554 -0.352 0.000 2.708 116 T HA -0.102 4.228 4.350 -0.033 0.000 0.266 116 T C 2.040 176.647 174.700 -0.156 0.000 1.037 116 T CA 1.569 63.466 62.100 -0.339 0.000 1.146 116 T CB -0.351 68.189 68.868 -0.547 0.000 0.865 116 T HN 0.197 nan 8.240 nan 0.000 0.435 117 A N 2.511 125.262 122.820 -0.114 0.000 1.883 117 A HA -0.186 4.115 4.320 -0.033 0.000 0.217 117 A C 2.271 179.908 177.584 0.088 0.000 1.186 117 A CA 1.632 53.704 52.037 0.058 0.000 0.624 117 A CB -0.683 18.361 19.000 0.074 0.000 0.822 117 A HN 0.387 nan 8.150 nan 0.000 0.444 118 N N -0.179 118.514 118.700 -0.010 0.000 2.166 118 N HA -0.117 4.604 4.740 -0.033 0.000 0.186 118 N C 2.062 177.544 175.510 -0.047 0.000 1.019 118 N CA 1.488 54.516 53.050 -0.038 0.000 0.856 118 N CB -0.482 37.977 38.487 -0.048 0.000 0.993 118 N HN 0.497 nan 8.380 nan 0.000 0.426 119 S N 0.761 116.431 115.700 -0.050 0.000 2.356 119 S HA 0.019 4.470 4.470 -0.033 0.000 0.223 119 S C 2.059 176.641 174.600 -0.030 0.000 1.032 119 S CA 0.638 58.811 58.200 -0.046 0.000 1.005 119 S CB -0.236 62.930 63.200 -0.056 0.000 0.867 119 S HN 0.206 nan 8.310 nan 0.000 0.449 120 L N 0.873 122.098 121.223 0.003 0.000 2.012 120 L HA -0.118 4.202 4.340 -0.033 0.000 0.210 120 L C 2.493 179.359 176.870 -0.007 0.000 1.073 120 L CA 1.264 56.133 54.840 0.047 0.000 0.748 120 L CB -0.563 41.596 42.059 0.167 0.000 0.891 120 L HN 0.344 nan 8.230 nan 0.000 0.431 121 L N -0.703 120.482 121.223 -0.063 0.000 2.046 121 L HA -0.223 4.097 4.340 -0.033 0.000 0.208 121 L C 2.258 178.993 176.870 -0.224 0.000 1.077 121 L CA 1.062 55.751 54.840 -0.252 0.000 0.747 121 L CB -0.639 41.222 42.059 -0.330 0.000 0.896 121 L HN 0.250 nan 8.230 nan 0.000 0.432 122 D N -0.086 120.232 120.400 -0.138 0.000 2.149 122 D HA -0.164 4.457 4.640 -0.033 0.000 0.198 122 D C 1.962 178.215 176.300 -0.077 0.000 0.990 122 D CA 1.008 54.945 54.000 -0.104 0.000 0.839 122 D CB -0.299 40.461 40.800 -0.066 0.000 0.948 122 D HN 0.267 nan 8.370 nan 0.000 0.460 123 N N 0.363 119.027 118.700 -0.060 0.000 2.120 123 N HA -0.073 4.647 4.740 -0.033 0.000 0.188 123 N C 2.082 177.575 175.510 -0.029 0.000 1.024 123 N CA 0.394 53.425 53.050 -0.031 0.000 0.852 123 N CB -0.426 38.051 38.487 -0.017 0.000 1.003 123 N HN 0.258 nan 8.380 nan 0.000 0.424 124 L N 0.494 121.671 121.223 -0.077 0.000 2.046 124 L HA -0.094 4.226 4.340 -0.033 0.000 0.208 124 L C 2.122 178.986 176.870 -0.011 0.000 1.077 124 L CA 0.918 55.714 54.840 -0.074 0.000 0.747 124 L CB -0.400 41.522 42.059 -0.229 0.000 0.896 124 L HN 0.110 nan 8.230 nan 0.000 0.432 125 I N -0.602 119.895 120.570 -0.123 0.000 2.226 125 I HA -0.260 3.890 4.170 -0.033 0.000 0.245 125 I C 2.513 178.713 176.117 0.138 0.000 1.100 125 I CA 1.435 62.757 61.300 0.037 0.000 1.374 125 I CB -0.449 37.484 38.000 -0.112 0.000 1.057 125 I HN 0.248 nan 8.210 nan 0.000 0.413 126 T N -0.104 114.483 114.554 0.055 0.000 2.746 126 T HA -0.169 4.162 4.350 -0.033 0.000 0.267 126 T C 1.961 176.703 174.700 0.071 0.000 1.039 126 T CA 1.552 63.685 62.100 0.053 0.000 1.142 126 T CB -0.189 68.692 68.868 0.022 0.000 0.866 126 T HN 0.294 nan 8.240 nan 0.000 0.444 127 E N -0.032 120.215 120.200 0.080 0.000 2.204 127 E HA 0.307 4.638 4.350 -0.033 0.000 0.194 127 E C 1.149 177.809 176.600 0.100 0.000 0.989 127 E CA 0.334 56.780 56.400 0.076 0.000 0.824 127 E CB -0.725 29.016 29.700 0.069 0.000 0.756 127 E HN 0.825 nan 8.360 nan 0.000 0.477 128 G N -0.133 108.778 108.800 0.185 0.000 2.705 128 G HA2 0.094 4.034 3.960 -0.033 0.000 0.686 128 G HA3 0.094 4.034 3.960 -0.033 0.000 0.686 128 G C 0.039 174.985 174.900 0.077 0.000 1.285 128 G CA -0.690 44.494 45.100 0.140 0.000 0.800 128 G HN 0.842 nan 8.290 nan 0.000 0.611 129 A N 2.682 125.339 122.820 -0.272 0.000 2.466 129 A HA 0.718 5.018 4.320 -0.033 0.000 0.238 129 A C -0.521 176.955 177.584 -0.181 0.000 1.074 129 A CA 0.137 51.918 52.037 -0.426 0.000 0.774 129 A CB -0.186 18.253 19.000 -0.935 0.000 1.015 129 A HN 1.104 nan 8.150 nan 0.000 0.498 130 P HA 0.563 nan 4.420 nan 0.000 0.281 130 P C -0.726 176.632 177.300 0.096 0.000 1.249 130 P CA -0.172 62.903 63.100 -0.041 0.000 0.810 130 P CB 1.461 33.142 31.700 -0.032 0.000 1.008 131 A N 0.964 123.915 122.820 0.219 0.000 2.355 131 A HA 0.454 4.754 4.320 -0.033 0.000 0.324 131 A C -0.668 176.979 177.584 0.105 0.000 1.117 131 A CA -0.482 51.676 52.037 0.201 0.000 0.785 131 A CB 0.865 20.022 19.000 0.261 0.000 1.254 131 A HN 0.524 nan 8.150 nan 0.000 0.453 132 D N 2.301 122.738 120.400 0.062 0.000 2.443 132 D HA 0.320 4.940 4.640 -0.033 0.000 0.221 132 D C 0.621 176.948 176.300 0.046 0.000 1.097 132 D CA -0.232 53.788 54.000 0.034 0.000 0.865 132 D CB 0.532 41.340 40.800 0.014 0.000 1.034 132 D HN 0.401 nan 8.370 nan 0.000 0.511 133 L N 3.096 124.349 121.223 0.049 0.000 2.465 133 L HA 0.032 4.352 4.340 -0.033 0.000 0.224 133 L C 2.305 179.248 176.870 0.122 0.000 1.145 133 L CA 0.311 55.214 54.840 0.105 0.000 0.834 133 L CB -0.042 42.067 42.059 0.083 0.000 0.944 133 L HN 0.352 nan 8.230 nan 0.000 0.451 134 R N 0.395 120.922 120.500 0.044 0.000 2.048 134 R HA -0.042 4.278 4.340 -0.033 0.000 0.224 134 R C 2.017 178.319 176.300 0.003 0.000 1.163 134 R CA 0.968 57.079 56.100 0.018 0.000 0.956 134 R CB 0.040 30.329 30.300 -0.019 0.000 0.849 134 R HN 0.285 nan 8.270 nan 0.000 0.435 135 N N 0.619 119.317 118.700 -0.003 0.000 2.309 135 N HA -0.101 4.619 4.740 -0.033 0.000 0.182 135 N C 0.093 175.581 175.510 -0.037 0.000 1.018 135 N CA 1.089 54.124 53.050 -0.025 0.000 0.876 135 N CB 0.117 38.599 38.487 -0.009 0.000 0.972 135 N HN 0.332 nan 8.380 nan 0.000 0.434 136 D N -1.481 118.926 120.400 0.012 0.000 2.431 136 D HA 0.144 4.764 4.640 -0.033 0.000 0.213 136 D C 0.524 176.894 176.300 0.116 0.000 1.130 136 D CA -0.105 53.914 54.000 0.031 0.000 0.834 136 D CB 0.476 41.295 40.800 0.031 0.000 0.985 136 D HN 0.195 nan 8.370 nan 0.000 0.504 137 F N 0.433 120.337 119.950 -0.077 0.000 1.835 137 F HA 0.291 4.799 4.527 -0.033 0.000 0.231 137 F C 1.879 177.644 175.800 -0.059 0.000 1.216 137 F CA 0.286 58.238 58.000 -0.080 0.000 1.310 137 F CB -0.100 38.845 39.000 -0.092 0.000 1.827 137 F HN -0.144 nan 8.300 nan 0.000 0.352 138 A N 0.434 123.130 122.820 -0.208 0.000 1.877 138 A HA -0.132 4.168 4.320 -0.033 0.000 0.216 138 A C 1.657 179.154 177.584 -0.145 0.000 1.186 138 A CA 2.312 54.183 52.037 -0.276 0.000 0.620 138 A CB -1.008 17.959 19.000 -0.055 0.000 0.822 138 A HN 0.544 nan 8.150 nan 0.000 0.443 139 D N -0.587 119.743 120.400 -0.116 0.000 2.097 139 D HA -0.060 4.561 4.640 -0.033 0.000 0.197 139 D C -0.509 175.635 176.300 -0.259 0.000 0.984 139 D CA 1.437 55.342 54.000 -0.160 0.000 0.826 139 D CB -1.446 39.232 40.800 -0.203 0.000 0.973 139 D HN 0.308 nan 8.370 nan 0.000 0.460 140 P HA -0.087 nan 4.420 nan 0.000 0.218 140 P C 1.745 178.974 177.300 -0.119 0.000 1.149 140 P CA 0.585 63.568 63.100 -0.196 0.000 0.817 140 P CB 0.066 31.679 31.700 -0.145 0.000 0.785 141 L N -0.038 121.086 121.223 -0.164 0.000 2.027 141 L HA -0.047 4.274 4.340 -0.033 0.000 0.206 141 L C 2.340 179.274 176.870 0.107 0.000 1.074 141 L CA 1.963 56.734 54.840 -0.115 0.000 0.745 141 L CB -1.547 40.287 42.059 -0.376 0.000 0.898 141 L HN -0.113 nan 8.230 nan 0.000 0.433 142 A N -1.504 121.407 122.820 0.151 0.000 1.883 142 A HA -0.230 4.070 4.320 -0.033 0.000 0.217 142 A C 2.273 179.921 177.584 0.106 0.000 1.186 142 A CA 2.467 54.540 52.037 0.060 0.000 0.624 142 A CB -1.276 17.659 19.000 -0.109 0.000 0.822 142 A HN 0.512 nan 8.150 nan 0.000 0.444 143 T N 0.248 114.816 114.554 0.024 0.000 2.708 143 T HA -0.015 4.315 4.350 -0.033 0.000 0.266 143 T C 2.249 177.069 174.700 0.199 0.000 1.037 143 T CA 1.689 63.840 62.100 0.085 0.000 1.146 143 T CB -0.513 68.380 68.868 0.041 0.000 0.865 143 T HN 0.613 nan 8.240 nan 0.000 0.435 144 A N 1.410 124.331 122.820 0.169 0.000 1.902 144 A HA -0.038 4.263 4.320 -0.033 0.000 0.217 144 A C 2.257 180.055 177.584 0.357 0.000 1.181 144 A CA 1.436 53.634 52.037 0.268 0.000 0.623 144 A CB -0.886 18.245 19.000 0.218 0.000 0.818 144 A HN 0.407 nan 8.150 nan 0.000 0.443 145 L N -0.645 120.756 121.223 0.297 0.000 2.012 145 L HA -0.198 4.122 4.340 -0.033 0.000 0.210 145 L C 2.204 179.073 176.870 -0.003 0.000 1.073 145 L CA 2.644 57.606 54.840 0.204 0.000 0.748 145 L CB -0.913 41.219 42.059 0.122 0.000 0.891 145 L HN 0.538 nan 8.230 nan 0.000 0.431 146 H N -2.134 116.978 119.070 0.069 0.000 2.428 146 H HA -0.043 4.494 4.556 -0.032 0.000 0.296 146 H C 2.330 177.780 175.328 0.204 0.000 1.062 146 H CA 1.501 57.585 56.048 0.060 0.000 1.350 146 H CB -0.524 29.132 29.762 -0.176 0.000 1.403 146 H HN 0.399 nan 8.280 nan 0.000 0.533 147 C N 0.487 119.986 119.300 0.333 0.000 2.429 147 C HA -0.120 4.320 4.460 -0.033 0.000 0.277 147 C C 2.656 177.695 174.990 0.080 0.000 1.262 147 C CA 1.166 60.339 59.018 0.258 0.000 1.733 147 C CB -0.390 27.488 27.740 0.229 0.000 2.010 147 C HN 0.482 nan 8.230 nan 0.000 0.483 148 K N 1.280 121.656 120.400 -0.040 0.000 2.026 148 K HA -0.095 4.205 4.320 -0.033 0.000 0.208 148 K C 1.758 178.276 176.600 -0.136 0.000 1.048 148 K CA 1.657 57.798 56.287 -0.244 0.000 0.929 148 K CB -0.660 31.459 32.500 -0.636 0.000 0.713 148 K HN 0.279 nan 8.250 nan 0.000 0.439 149 V N 0.688 120.551 119.914 -0.085 0.000 2.407 149 V HA -0.194 3.906 4.120 -0.033 0.000 0.248 149 V C 2.080 178.178 176.094 0.006 0.000 1.055 149 V CA 1.488 63.754 62.300 -0.057 0.000 1.049 149 V CB -0.390 31.374 31.823 -0.099 0.000 0.662 149 V HN 0.224 nan 8.190 nan 0.000 0.455 150 L N 0.321 121.589 121.223 0.074 0.000 2.395 150 L HA 0.243 4.563 4.340 -0.033 0.000 0.218 150 L C 1.838 178.734 176.870 0.042 0.000 1.130 150 L CA 1.604 56.504 54.840 0.100 0.000 0.826 150 L CB -0.740 41.444 42.059 0.208 0.000 0.941 150 L HN 0.500 nan 8.230 nan 0.000 0.451 151 G N 0.044 108.851 108.800 0.012 0.000 2.136 151 G HA2 -0.270 3.670 3.960 -0.033 0.000 0.242 151 G HA3 -0.270 3.670 3.960 -0.033 0.000 0.242 151 G C 0.444 175.347 174.900 0.005 0.000 0.989 151 G CA 0.440 45.531 45.100 -0.015 0.000 0.682 151 G HN 0.454 nan 8.290 nan 0.000 0.522 152 I N -2.343 118.256 120.570 0.050 0.000 2.676 152 I HA 0.773 4.923 4.170 -0.033 0.000 0.309 152 I C -2.220 173.944 176.117 0.078 0.000 0.990 152 I CA -3.171 58.176 61.300 0.079 0.000 1.168 152 I CB 1.366 39.460 38.000 0.157 0.000 1.343 152 I HN -0.159 nan 8.210 nan 0.000 0.482 153 P HA 0.063 nan 4.420 nan 0.000 0.268 153 P C 0.080 177.432 177.300 0.086 0.000 1.204 153 P CA -0.148 62.994 63.100 0.071 0.000 0.768 153 P CB 0.550 32.294 31.700 0.073 0.000 0.842 154 Q N 2.700 122.551 119.800 0.084 0.000 2.152 154 Q HA -0.230 4.090 4.340 -0.033 0.000 0.206 154 Q C 1.653 177.705 176.000 0.087 0.000 0.985 154 Q CA 1.899 57.767 55.803 0.109 0.000 0.863 154 Q CB -0.330 28.485 28.738 0.128 0.000 0.904 154 Q HN 0.703 nan 8.270 nan 0.000 0.422 155 E N 0.226 120.466 120.200 0.066 0.000 2.338 155 E HA -0.163 4.167 4.350 -0.033 0.000 0.197 155 E C 0.505 177.122 176.600 0.029 0.000 1.007 155 E CA 1.100 57.529 56.400 0.047 0.000 0.849 155 E CB 0.004 29.728 29.700 0.040 0.000 0.774 155 E HN 0.177 nan 8.360 nan 0.000 0.506 156 D N 0.859 121.274 120.400 0.024 0.000 2.348 156 D HA 0.019 4.640 4.640 -0.033 0.000 0.211 156 D C 1.847 178.082 176.300 -0.108 0.000 0.998 156 D CA 0.893 54.856 54.000 -0.061 0.000 0.873 156 D CB -0.073 40.707 40.800 -0.033 0.000 0.925 156 D HN 0.376 nan 8.370 nan 0.000 0.524 157 G N 2.053 110.865 108.800 0.021 0.000 2.459 157 G HA2 -0.203 3.738 3.960 -0.033 0.000 0.217 157 G HA3 -0.203 3.738 3.960 -0.033 0.000 0.217 157 G C -0.642 174.350 174.900 0.152 0.000 1.183 157 G CA 0.412 45.591 45.100 0.132 0.000 0.776 157 G HN 0.285 nan 8.290 nan 0.000 0.552 158 P HA -0.105 nan 4.420 nan 0.000 0.216 158 P C 2.191 179.578 177.300 0.145 0.000 1.153 158 P CA 2.424 65.607 63.100 0.138 0.000 0.858 158 P CB -0.112 31.629 31.700 0.069 0.000 0.789 159 K N -0.627 119.785 120.400 0.021 0.000 2.062 159 K HA -0.026 4.274 4.320 -0.033 0.000 0.205 159 K C 2.161 178.722 176.600 -0.064 0.000 1.051 159 K CA 1.087 57.357 56.287 -0.029 0.000 0.941 159 K CB -2.025 30.415 32.500 -0.101 0.000 0.719 159 K HN 0.149 nan 8.250 nan 0.000 0.440 160 L N -0.491 120.628 121.223 -0.174 0.000 2.046 160 L HA 0.022 4.342 4.340 -0.033 0.000 0.208 160 L C 2.668 179.598 176.870 0.100 0.000 1.077 160 L CA 2.031 56.718 54.840 -0.254 0.000 0.747 160 L CB -0.676 40.868 42.059 -0.859 0.000 0.896 160 L HN 0.256 nan 8.230 nan 0.000 0.432 161 F N 1.333 121.386 119.950 0.172 0.000 2.126 161 F HA -0.286 4.222 4.527 -0.031 0.000 0.299 161 F C 2.800 178.688 175.800 0.147 0.000 1.096 161 F CA 2.064 60.213 58.000 0.248 0.000 1.255 161 F CB -0.457 38.655 39.000 0.187 0.000 0.997 161 F HN -0.058 nan 8.300 nan 0.000 0.479 162 R N 0.052 120.588 120.500 0.060 0.000 2.285 162 R HA -0.013 4.307 4.340 -0.033 0.000 0.213 162 R C 2.095 178.349 176.300 -0.077 0.000 1.068 162 R CA 1.399 57.476 56.100 -0.038 0.000 1.004 162 R CB -1.929 28.412 30.300 0.069 0.000 0.873 162 R HN 0.438 nan 8.270 nan 0.000 0.467 163 S N 0.917 116.593 115.700 -0.039 0.000 2.447 163 S HA 0.021 4.471 4.470 -0.033 0.000 0.233 163 S C 1.890 176.503 174.600 0.023 0.000 1.006 163 S CA 1.123 59.327 58.200 0.007 0.000 0.957 163 S CB -0.167 63.061 63.200 0.047 0.000 0.773 163 S HN 0.546 nan 8.310 nan 0.000 0.507 164 L N 1.659 122.851 121.223 -0.052 0.000 2.217 164 L HA -0.045 4.275 4.340 -0.033 0.000 0.211 164 L C 2.588 179.588 176.870 0.216 0.000 1.107 164 L CA 1.166 56.062 54.840 0.095 0.000 0.783 164 L CB -0.776 41.240 42.059 -0.071 0.000 0.919 164 L HN 0.406 nan 8.230 nan 0.000 0.442 165 S N -0.286 115.434 115.700 0.034 0.000 2.469 165 S HA -0.070 4.380 4.470 -0.033 0.000 0.238 165 S C 1.709 176.451 174.600 0.237 0.000 0.998 165 S CA 0.816 59.057 58.200 0.069 0.000 0.957 165 S CB -0.295 62.841 63.200 -0.107 0.000 0.764 165 S HN 0.439 nan 8.310 nan 0.000 0.514 166 I N 0.786 121.458 120.570 0.171 0.000 3.039 166 I HA 0.230 4.380 4.170 -0.033 0.000 0.270 166 I C 2.833 179.000 176.117 0.084 0.000 1.150 166 I CA 0.606 61.982 61.300 0.127 0.000 1.448 166 I CB -0.422 37.613 38.000 0.059 0.000 1.197 166 I HN 0.347 nan 8.210 nan 0.000 0.450 167 A N 0.803 123.660 122.820 0.061 0.000 1.972 167 A HA -0.116 4.184 4.320 -0.033 0.000 0.219 167 A C 1.573 178.904 177.584 -0.423 0.000 1.169 167 A CA 1.531 53.491 52.037 -0.129 0.000 0.635 167 A CB -0.687 18.268 19.000 -0.075 0.000 0.810 167 A HN 0.416 nan 8.150 nan 0.000 0.446 168 F N -0.531 119.345 119.950 -0.124 0.000 2.668 168 F HA 0.371 4.879 4.527 -0.032 0.000 0.297 168 F C 0.756 176.126 175.800 -0.718 0.000 1.124 168 F CA -0.310 57.405 58.000 -0.474 0.000 1.353 168 F CB -0.243 38.362 39.000 -0.660 0.000 0.992 168 F HN 0.033 nan 8.300 nan 0.000 0.524 169 M N -0.063 119.458 119.600 -0.132 0.000 2.250 169 M HA 0.016 4.476 4.480 -0.033 0.000 0.325 169 M C 0.721 176.953 176.300 -0.113 0.000 1.084 169 M CA 0.471 55.772 55.300 0.003 0.000 1.161 169 M CB 0.630 33.287 32.600 0.094 0.000 1.481 169 M HN -0.065 nan 8.290 nan 0.000 0.449 170 S N 1.687 117.361 115.700 -0.044 0.000 2.426 170 S HA 0.357 4.807 4.470 -0.033 0.000 0.236 170 S C -0.758 173.832 174.600 -0.017 0.000 1.368 170 S CA -0.523 57.645 58.200 -0.054 0.000 1.154 170 S CB 0.460 63.628 63.200 -0.053 0.000 1.037 170 S HN 0.662 nan 8.310 nan 0.000 0.481 171 S N 2.973 118.655 115.700 -0.031 0.000 2.537 171 S HA 0.723 5.173 4.470 -0.033 0.000 0.301 171 S C 1.154 175.737 174.600 -0.028 0.000 1.092 171 S CA -0.185 58.004 58.200 -0.018 0.000 1.048 171 S CB 1.419 64.607 63.200 -0.020 0.000 1.053 171 S HN 0.808 nan 8.310 nan 0.000 0.501 172 A N 2.770 125.578 122.820 -0.020 0.000 2.014 172 A HA 0.167 4.467 4.320 -0.033 0.000 0.218 172 A C 0.436 178.003 177.584 -0.028 0.000 1.163 172 A CA 0.965 52.988 52.037 -0.024 0.000 0.652 172 A CB -0.255 18.735 19.000 -0.017 0.000 0.808 172 A HN 0.821 nan 8.150 nan 0.000 0.449 173 D N -1.316 119.067 120.400 -0.027 0.000 2.490 173 D HA 0.447 5.067 4.640 -0.033 0.000 0.232 173 D C -2.991 173.287 176.300 -0.036 0.000 1.053 173 D CA -1.545 52.437 54.000 -0.029 0.000 0.914 173 D CB 1.076 41.864 40.800 -0.021 0.000 1.431 173 D HN -0.150 nan 8.370 nan 0.000 0.483 174 P HA 0.112 nan 4.420 nan 0.000 0.266 174 P C -0.440 176.837 177.300 -0.037 0.000 1.193 174 P CA 0.253 63.324 63.100 -0.049 0.000 0.770 174 P CB 0.541 32.213 31.700 -0.046 0.000 0.836 175 I N 4.458 125.002 120.570 -0.042 0.000 2.390 175 I HA 0.213 4.364 4.170 -0.033 0.000 0.283 175 I C -1.573 174.533 176.117 -0.019 0.000 1.016 175 I CA -2.125 59.159 61.300 -0.026 0.000 1.151 175 I CB 1.814 39.798 38.000 -0.027 0.000 1.293 175 I HN 0.239 nan 8.210 nan 0.000 0.458 176 P HA -0.194 nan 4.420 nan 0.000 0.215 176 P C 1.580 178.887 177.300 0.011 0.000 1.153 176 P CA 1.131 64.231 63.100 -0.000 0.000 0.853 176 P CB 0.333 32.035 31.700 0.002 0.000 0.788 177 A N -0.135 122.692 122.820 0.012 0.000 1.972 177 A HA -0.105 4.195 4.320 -0.033 0.000 0.219 177 A C 2.290 179.894 177.584 0.033 0.000 1.169 177 A CA 1.907 53.958 52.037 0.022 0.000 0.635 177 A CB -1.486 17.526 19.000 0.020 0.000 0.810 177 A HN 0.205 nan 8.150 nan 0.000 0.446 178 A N -0.034 122.798 122.820 0.019 0.000 1.902 178 A HA -0.168 4.132 4.320 -0.033 0.000 0.217 178 A C 2.124 179.752 177.584 0.073 0.000 1.181 178 A CA 1.970 54.021 52.037 0.023 0.000 0.623 178 A CB -0.414 18.563 19.000 -0.040 0.000 0.818 178 A HN 0.575 nan 8.150 nan 0.000 0.443 179 K N -0.225 120.205 120.400 0.049 0.000 2.057 179 K HA -0.055 4.245 4.320 -0.033 0.000 0.206 179 K C 1.815 178.497 176.600 0.137 0.000 1.050 179 K CA 1.372 57.715 56.287 0.094 0.000 0.935 179 K CB -0.325 32.199 32.500 0.040 0.000 0.715 179 K HN 0.479 nan 8.250 nan 0.000 0.439 180 I N 1.773 122.393 120.570 0.084 0.000 2.127 180 I HA -0.342 3.808 4.170 -0.033 0.000 0.241 180 I C 1.946 178.111 176.117 0.079 0.000 1.075 180 I CA 1.284 62.626 61.300 0.070 0.000 1.334 180 I CB -0.443 37.583 38.000 0.043 0.000 1.040 180 I HN 0.268 nan 8.210 nan 0.000 0.405 181 N N 0.082 118.834 118.700 0.087 0.000 2.188 181 N HA -0.205 4.516 4.740 -0.033 0.000 0.184 181 N C 1.526 177.097 175.510 0.102 0.000 1.018 181 N CA 1.053 54.147 53.050 0.073 0.000 0.858 181 N CB -0.425 38.102 38.487 0.068 0.000 0.989 181 N HN 0.548 nan 8.380 nan 0.000 0.426 182 W N 2.627 123.919 121.300 -0.013 0.000 2.333 182 W HA -0.184 4.461 4.660 -0.024 0.000 0.316 182 W C 0.766 177.291 176.519 0.010 0.000 1.215 182 W CA 1.368 58.709 57.345 -0.007 0.000 1.278 182 W CB -0.212 29.235 29.460 -0.022 0.000 1.154 182 W HN 0.041 nan 8.180 nan 0.000 0.486 183 D N -0.192 120.282 120.400 0.124 0.000 2.144 183 D HA -0.167 4.453 4.640 -0.033 0.000 0.199 183 D C 2.354 178.622 176.300 -0.054 0.000 0.984 183 D CA 1.744 55.759 54.000 0.025 0.000 0.834 183 D CB -0.699 40.162 40.800 0.102 0.000 0.955 183 D HN 0.022 nan 8.370 nan 0.000 0.465 184 R N 0.856 121.341 120.500 -0.026 0.000 2.081 184 R HA -0.106 4.214 4.340 -0.033 0.000 0.235 184 R C 1.485 177.753 176.300 -0.054 0.000 1.131 184 R CA 1.527 57.611 56.100 -0.027 0.000 0.960 184 R CB -0.817 29.476 30.300 -0.011 0.000 0.856 184 R HN 0.220 nan 8.270 nan 0.000 0.436 185 D N 0.175 120.504 120.400 -0.118 0.000 2.149 185 D HA 0.009 4.629 4.640 -0.033 0.000 0.201 185 D C 2.011 178.209 176.300 -0.170 0.000 0.972 185 D CA 1.224 55.140 54.000 -0.141 0.000 0.835 185 D CB -0.192 40.493 40.800 -0.191 0.000 0.966 185 D HN 0.291 nan 8.370 nan 0.000 0.476 186 I N 1.384 121.747 120.570 -0.346 0.000 2.179 186 I HA -0.187 3.963 4.170 -0.033 0.000 0.242 186 I C 2.169 178.206 176.117 -0.134 0.000 1.088 186 I CA 1.155 62.267 61.300 -0.314 0.000 1.357 186 I CB -0.662 37.089 38.000 -0.415 0.000 1.051 186 I HN 0.002 nan 8.210 nan 0.000 0.409 187 E N 0.070 120.219 120.200 -0.085 0.000 2.085 187 E HA -0.263 4.067 4.350 -0.033 0.000 0.194 187 E C 2.083 178.667 176.600 -0.027 0.000 0.994 187 E CA 1.251 57.626 56.400 -0.040 0.000 0.801 187 E CB -0.713 28.977 29.700 -0.015 0.000 0.743 187 E HN 0.576 nan 8.360 nan 0.000 0.453 188 Y N 0.909 121.145 120.300 -0.107 0.000 2.145 188 Y HA -0.224 4.306 4.550 -0.033 0.000 0.286 188 Y C 2.198 178.040 175.900 -0.097 0.000 1.145 188 Y CA 1.746 59.786 58.100 -0.099 0.000 1.148 188 Y CB -0.154 38.235 38.460 -0.119 0.000 0.981 188 Y HN -0.066 nan 8.280 nan 0.000 0.507 189 M N 0.102 119.624 119.600 -0.129 0.000 2.175 189 M HA -0.115 4.345 4.480 -0.033 0.000 0.264 189 M C 2.466 178.654 176.300 -0.186 0.000 1.063 189 M CA 1.472 56.659 55.300 -0.188 0.000 1.119 189 M CB -1.742 30.832 32.600 -0.044 0.000 1.377 189 M HN 0.501 nan 8.290 nan 0.000 0.415 190 A N 0.397 123.137 122.820 -0.134 0.000 1.908 190 A HA -0.041 4.259 4.320 -0.033 0.000 0.218 190 A C 2.440 179.938 177.584 -0.144 0.000 1.181 190 A CA 2.032 54.007 52.037 -0.103 0.000 0.627 190 A CB -1.435 17.526 19.000 -0.065 0.000 0.818 190 A HN 0.506 nan 8.150 nan 0.000 0.445 191 G N -0.168 108.519 108.800 -0.188 0.000 2.422 191 G HA2 -0.139 3.802 3.960 -0.033 0.000 0.218 191 G HA3 -0.139 3.802 3.960 -0.033 0.000 0.218 191 G C 1.406 176.157 174.900 -0.248 0.000 1.146 191 G CA 0.998 45.979 45.100 -0.198 0.000 0.769 191 G HN 0.360 nan 8.290 nan 0.000 0.547 192 I N 0.841 121.190 120.570 -0.367 0.000 2.208 192 I HA -0.112 4.039 4.170 -0.033 0.000 0.245 192 I C 2.786 178.782 176.117 -0.202 0.000 1.097 192 I CA 1.007 62.115 61.300 -0.321 0.000 1.363 192 I CB -0.887 36.874 38.000 -0.399 0.000 1.051 192 I HN 0.166 nan 8.210 nan 0.000 0.413 193 L N 0.048 121.162 121.223 -0.182 0.000 2.191 193 L HA -0.153 4.167 4.340 -0.033 0.000 0.212 193 L C 2.089 178.866 176.870 -0.154 0.000 1.103 193 L CA 1.025 55.765 54.840 -0.167 0.000 0.769 193 L CB -0.351 41.608 42.059 -0.167 0.000 0.908 193 L HN 0.196 nan 8.230 nan 0.000 0.438 194 E N -0.598 119.520 120.200 -0.137 0.000 2.474 194 E HA 0.044 4.374 4.350 -0.033 0.000 0.195 194 E C 0.107 176.647 176.600 -0.101 0.000 1.039 194 E CA -0.027 56.307 56.400 -0.111 0.000 0.881 194 E CB -0.005 29.639 29.700 -0.094 0.000 0.970 194 E HN 0.235 nan 8.360 nan 0.000 0.486 195 N N 2.284 120.916 118.700 -0.113 0.000 2.420 195 N HA 0.056 4.777 4.740 -0.033 0.000 0.249 195 N C -1.706 173.755 175.510 -0.082 0.000 1.033 195 N CA -1.785 51.208 53.050 -0.096 0.000 0.944 195 N CB 1.421 39.839 38.487 -0.115 0.000 1.113 195 N HN -0.162 nan 8.380 nan 0.000 0.502 196 P HA -0.035 nan 4.420 nan 0.000 0.230 196 P C 0.247 177.517 177.300 -0.051 0.000 1.158 196 P CA 0.694 63.759 63.100 -0.057 0.000 0.769 196 P CB 0.513 32.185 31.700 -0.047 0.000 0.807 197 N N 0.003 118.674 118.700 -0.049 0.000 2.459 197 N HA -0.006 4.714 4.740 -0.033 0.000 0.181 197 N C 0.663 176.146 175.510 -0.044 0.000 1.046 197 N CA 0.635 53.661 53.050 -0.040 0.000 0.904 197 N CB -0.089 38.379 38.487 -0.032 0.000 0.964 197 N HN 0.212 nan 8.380 nan 0.000 0.444 198 I N 1.748 122.283 120.570 -0.058 0.000 2.282 198 I HA 0.090 4.241 4.170 -0.033 0.000 0.290 198 I C 1.085 177.164 176.117 -0.063 0.000 1.090 198 I CA 0.282 61.546 61.300 -0.061 0.000 1.231 198 I CB 0.017 37.970 38.000 -0.078 0.000 1.434 198 I HN -0.017 nan 8.210 nan 0.000 0.487 199 T N -0.216 114.306 114.554 -0.053 0.000 3.016 199 T HA 0.127 4.457 4.350 -0.033 0.000 0.271 199 T C 0.724 175.394 174.700 -0.049 0.000 0.968 199 T CA -0.057 62.011 62.100 -0.053 0.000 0.891 199 T CB 0.286 69.127 68.868 -0.045 0.000 1.149 199 T HN 0.503 nan 8.240 nan 0.000 0.524 200 T N -1.325 113.201 114.554 -0.048 0.000 2.927 200 T HA 0.716 5.046 4.350 -0.033 0.000 0.286 200 T C 0.828 175.501 174.700 -0.046 0.000 1.040 200 T CA -0.084 61.988 62.100 -0.047 0.000 1.010 200 T CB 1.213 70.051 68.868 -0.051 0.000 1.177 200 T HN 1.224 nan 8.240 nan 0.000 0.546 201 G N 0.269 109.042 108.800 -0.046 0.000 2.697 201 G HA2 -0.141 3.799 3.960 -0.033 0.000 0.240 201 G HA3 -0.141 3.799 3.960 -0.033 0.000 0.240 201 G C 0.406 175.285 174.900 -0.035 0.000 1.346 201 G CA 0.122 45.199 45.100 -0.039 0.000 0.887 201 G HN 1.473 nan 8.290 nan 0.000 0.569 202 L N -0.546 120.664 121.223 -0.023 0.000 2.017 202 L HA 0.051 4.371 4.340 -0.033 0.000 0.208 202 L C 2.939 179.786 176.870 -0.037 0.000 1.073 202 L CA 3.123 57.942 54.840 -0.035 0.000 0.745 202 L CB -0.446 41.599 42.059 -0.023 0.000 0.894 202 L HN 0.632 nan 8.230 nan 0.000 0.432 203 M N -0.663 118.926 119.600 -0.020 0.000 2.254 203 M HA 0.040 4.500 4.480 -0.033 0.000 0.265 203 M C 2.288 178.546 176.300 -0.070 0.000 1.066 203 M CA 1.265 56.542 55.300 -0.037 0.000 1.123 203 M CB -2.191 30.394 32.600 -0.026 0.000 1.388 203 M HN 0.394 nan 8.290 nan 0.000 0.425 204 G N -0.015 108.747 108.800 -0.063 0.000 2.418 204 G HA2 -0.249 3.691 3.960 -0.033 0.000 0.217 204 G HA3 -0.249 3.691 3.960 -0.033 0.000 0.217 204 G C 1.573 176.420 174.900 -0.087 0.000 1.158 204 G CA 1.186 46.242 45.100 -0.074 0.000 0.771 204 G HN 0.432 nan 8.290 nan 0.000 0.545 205 E N 0.495 120.648 120.200 -0.078 0.000 2.047 205 E HA -0.013 4.317 4.350 -0.033 0.000 0.191 205 E C 2.566 179.094 176.600 -0.119 0.000 0.987 205 E CA 0.703 57.050 56.400 -0.087 0.000 0.799 205 E CB -0.488 29.169 29.700 -0.072 0.000 0.752 205 E HN 0.413 nan 8.360 nan 0.000 0.449 206 L N 0.091 121.249 121.223 -0.108 0.000 2.083 206 L HA -0.171 4.149 4.340 -0.033 0.000 0.209 206 L C 2.487 179.163 176.870 -0.323 0.000 1.083 206 L CA 1.281 56.044 54.840 -0.129 0.000 0.752 206 L CB -0.417 41.646 42.059 0.006 0.000 0.899 206 L HN 0.110 nan 8.230 nan 0.000 0.433 207 S N -0.467 115.084 115.700 -0.249 0.000 2.382 207 S HA -0.157 4.293 4.470 -0.033 0.000 0.228 207 S C 2.058 176.507 174.600 -0.252 0.000 1.027 207 S CA 1.173 59.208 58.200 -0.274 0.000 0.991 207 S CB -0.162 62.929 63.200 -0.181 0.000 0.823 207 S HN 0.379 nan 8.310 nan 0.000 0.469 208 R N 0.614 121.002 120.500 -0.186 0.000 2.066 208 R HA 0.080 4.401 4.340 -0.033 0.000 0.232 208 R C 2.262 178.472 176.300 -0.151 0.000 1.131 208 R CA 1.014 57.030 56.100 -0.139 0.000 0.955 208 R CB -0.523 29.721 30.300 -0.093 0.000 0.851 208 R HN 0.340 nan 8.270 nan 0.000 0.432 209 L N 0.315 121.416 121.223 -0.203 0.000 2.083 209 L HA -0.167 4.153 4.340 -0.033 0.000 0.209 209 L C 2.731 179.503 176.870 -0.162 0.000 1.083 209 L CA 1.210 55.912 54.840 -0.229 0.000 0.752 209 L CB -0.410 41.378 42.059 -0.451 0.000 0.899 209 L HN 0.187 nan 8.230 nan 0.000 0.433 210 R N 0.506 120.747 120.500 -0.431 0.000 2.127 210 R HA -0.155 4.166 4.340 -0.033 0.000 0.238 210 R C 1.586 177.790 176.300 -0.160 0.000 1.134 210 R CA 1.186 56.968 56.100 -0.530 0.000 0.975 210 R CB 0.143 29.825 30.300 -1.029 0.000 0.865 210 R HN 0.150 nan 8.270 nan 0.000 0.447 211 K N 0.531 120.855 120.400 -0.127 0.000 2.374 211 K HA 0.059 4.360 4.320 -0.033 0.000 0.196 211 K C -0.217 176.383 176.600 -0.001 0.000 1.023 211 K CA 0.049 56.299 56.287 -0.061 0.000 1.103 211 K CB 0.189 32.643 32.500 -0.077 0.000 0.848 211 K HN 0.269 nan 8.250 nan 0.000 0.528 212 D N 1.496 121.933 120.400 0.062 0.000 2.255 212 D HA 0.087 4.708 4.640 -0.033 0.000 0.249 212 D C -1.836 174.532 176.300 0.113 0.000 1.078 212 D CA -2.011 52.057 54.000 0.112 0.000 0.896 212 D CB 2.107 43.032 40.800 0.207 0.000 1.194 212 D HN -0.199 nan 8.370 nan 0.000 0.429 213 P HA -0.119 nan 4.420 nan 0.000 0.217 213 P C 0.841 178.118 177.300 -0.039 0.000 1.148 213 P CA 1.144 64.244 63.100 0.001 0.000 0.828 213 P CB 0.074 31.770 31.700 -0.007 0.000 0.783 214 A N -2.258 120.509 122.820 -0.088 0.000 2.216 214 A HA -0.120 4.181 4.320 -0.033 0.000 0.214 214 A C 0.866 178.058 177.584 -0.653 0.000 1.160 214 A CA 1.054 52.878 52.037 -0.355 0.000 0.725 214 A CB -1.280 17.446 19.000 -0.457 0.000 0.784 214 A HN 0.256 nan 8.150 nan 0.000 0.472 215 Y N -0.928 119.412 120.300 0.066 0.000 2.707 215 Y HA 0.110 4.640 4.550 -0.033 0.000 0.249 215 Y C 2.055 178.009 175.900 0.089 0.000 1.166 215 Y CA 0.104 58.275 58.100 0.118 0.000 1.184 215 Y CB -0.044 38.551 38.460 0.225 0.000 1.240 215 Y HN 0.332 nan 8.280 nan 0.000 0.547 216 S N -1.090 114.635 115.700 0.040 0.000 2.442 216 S HA -0.168 4.282 4.470 -0.033 0.000 0.236 216 S C 1.001 175.451 174.600 -0.250 0.000 1.007 216 S CA 1.370 59.496 58.200 -0.122 0.000 0.965 216 S CB -0.366 62.672 63.200 -0.270 0.000 0.773 216 S HN 0.481 nan 8.310 nan 0.000 0.504 217 H N 0.432 119.554 119.070 0.086 0.000 2.505 217 H HA 0.462 4.998 4.556 -0.033 0.000 0.289 217 H C -0.274 175.102 175.328 0.079 0.000 1.052 217 H CA -0.238 55.850 56.048 0.068 0.000 1.156 217 H CB 0.158 29.938 29.762 0.031 0.000 1.507 217 H HN 0.256 nan 8.280 nan 0.000 0.548 218 V N 2.548 122.578 119.914 0.194 0.000 2.546 218 V HA 0.059 4.159 4.120 -0.033 0.000 0.284 218 V C 0.852 177.024 176.094 0.131 0.000 1.050 218 V CA -0.577 61.789 62.300 0.110 0.000 0.981 218 V CB 1.510 33.361 31.823 0.046 0.000 0.990 218 V HN 0.412 nan 8.190 nan 0.000 0.474 219 S N 2.421 118.150 115.700 0.049 0.000 2.576 219 S HA 0.112 4.562 4.470 -0.033 0.000 0.276 219 S C 0.699 175.410 174.600 0.184 0.000 1.339 219 S CA -0.497 57.764 58.200 0.101 0.000 1.039 219 S CB 0.920 64.159 63.200 0.065 0.000 0.902 219 S HN 0.689 nan 8.310 nan 0.000 0.516 220 D N 1.286 121.811 120.400 0.208 0.000 2.149 220 D HA -0.106 4.514 4.640 -0.033 0.000 0.198 220 D C 1.740 178.144 176.300 0.174 0.000 0.990 220 D CA 1.628 55.765 54.000 0.229 0.000 0.839 220 D CB -0.309 40.562 40.800 0.118 0.000 0.948 220 D HN 0.859 nan 8.370 nan 0.000 0.460 221 E N 0.256 120.524 120.200 0.113 0.000 2.077 221 E HA -0.153 4.178 4.350 -0.033 0.000 0.193 221 E C 1.912 178.565 176.600 0.089 0.000 0.989 221 E CA 0.563 57.019 56.400 0.094 0.000 0.800 221 E CB -0.367 29.388 29.700 0.092 0.000 0.746 221 E HN 0.184 nan 8.360 nan 0.000 0.452 222 L N -0.344 120.903 121.223 0.039 0.000 2.017 222 L HA -0.050 4.271 4.340 -0.033 0.000 0.208 222 L C 2.059 178.911 176.870 -0.031 0.000 1.073 222 L CA 1.737 56.558 54.840 -0.032 0.000 0.745 222 L CB -0.764 41.202 42.059 -0.156 0.000 0.894 222 L HN 0.228 nan 8.230 nan 0.000 0.432 223 F N -0.187 119.776 119.950 0.022 0.000 2.095 223 F HA -0.270 4.237 4.527 -0.032 0.000 0.298 223 F C 2.508 178.299 175.800 -0.014 0.000 1.104 223 F CA 1.458 59.452 58.000 -0.011 0.000 1.232 223 F CB -0.849 38.132 39.000 -0.031 0.000 0.987 223 F HN 0.223 nan 8.300 nan 0.000 0.475 224 A N -0.527 122.392 122.820 0.166 0.000 1.930 224 A HA -0.155 4.145 4.320 -0.033 0.000 0.217 224 A C 2.160 179.759 177.584 0.025 0.000 1.175 224 A CA 2.110 54.178 52.037 0.052 0.000 0.627 224 A CB -1.250 17.748 19.000 -0.003 0.000 0.815 224 A HN 0.339 nan 8.150 nan 0.000 0.443 225 T N 0.519 115.110 114.554 0.063 0.000 2.788 225 T HA -0.113 4.218 4.350 -0.033 0.000 0.268 225 T C 1.755 176.569 174.700 0.191 0.000 1.044 225 T CA 1.526 63.697 62.100 0.119 0.000 1.139 225 T CB -0.456 68.549 68.868 0.228 0.000 0.867 225 T HN 0.447 nan 8.240 nan 0.000 0.454 226 I N 1.201 121.872 120.570 0.168 0.000 2.163 226 I HA -0.151 3.999 4.170 -0.033 0.000 0.243 226 I C 2.887 179.152 176.117 0.247 0.000 1.085 226 I CA 1.400 62.819 61.300 0.199 0.000 1.347 226 I CB -0.790 37.220 38.000 0.016 0.000 1.044 226 I HN 0.311 nan 8.210 nan 0.000 0.408 227 G N 0.511 109.407 108.800 0.160 0.000 2.421 227 G HA2 -0.186 3.754 3.960 -0.033 0.000 0.216 227 G HA3 -0.186 3.754 3.960 -0.033 0.000 0.216 227 G C 1.703 176.748 174.900 0.241 0.000 1.171 227 G CA 1.020 46.229 45.100 0.182 0.000 0.775 227 G HN 0.249 nan 8.290 nan 0.000 0.543 228 V N 1.780 121.772 119.914 0.131 0.000 2.295 228 V HA -0.202 3.898 4.120 -0.033 0.000 0.246 228 V C 3.364 179.627 176.094 0.283 0.000 1.049 228 V CA 2.544 64.899 62.300 0.091 0.000 1.024 228 V CB -1.159 30.503 31.823 -0.269 0.000 0.648 228 V HN 0.665 nan 8.190 nan 0.000 0.447 229 T N -1.853 112.906 114.554 0.343 0.000 2.777 229 T HA -0.164 4.166 4.350 -0.033 0.000 0.266 229 T C 1.794 176.669 174.700 0.291 0.000 1.040 229 T CA 1.518 63.838 62.100 0.367 0.000 1.141 229 T CB -0.555 68.528 68.868 0.358 0.000 0.868 229 T HN 0.292 nan 8.240 nan 0.000 0.444 230 F N 0.514 120.596 119.950 0.220 0.000 2.206 230 F HA 0.242 4.750 4.527 -0.032 0.000 0.298 230 F C 2.046 177.966 175.800 0.200 0.000 1.090 230 F CA -0.271 57.845 58.000 0.194 0.000 1.323 230 F CB -0.839 38.268 39.000 0.178 0.000 1.028 230 F HN 0.134 nan 8.300 nan 0.000 0.492 231 F N 0.712 120.829 119.950 0.278 0.000 2.069 231 F HA -0.113 4.394 4.527 -0.034 0.000 0.298 231 F C 2.408 178.229 175.800 0.035 0.000 1.113 231 F CA 1.955 60.054 58.000 0.165 0.000 1.214 231 F CB -0.899 38.201 39.000 0.166 0.000 0.978 231 F HN -0.048 nan 8.300 nan 0.000 0.474 232 G N -0.466 108.541 108.800 0.346 0.000 2.414 232 G HA2 -0.208 3.733 3.960 -0.033 0.000 0.215 232 G HA3 -0.208 3.733 3.960 -0.033 0.000 0.215 232 G C 1.799 176.678 174.900 -0.035 0.000 1.188 232 G CA 0.848 46.127 45.100 0.299 0.000 0.783 232 G HN 0.623 nan 8.290 nan 0.000 0.537 233 A N 0.835 123.675 122.820 0.034 0.000 1.908 233 A HA 0.128 4.428 4.320 -0.033 0.000 0.218 233 A C 2.694 180.090 177.584 -0.314 0.000 1.181 233 A CA 2.243 54.182 52.037 -0.163 0.000 0.627 233 A CB -1.106 17.831 19.000 -0.105 0.000 0.818 233 A HN 0.546 nan 8.150 nan 0.000 0.445 234 G N -0.803 107.794 108.800 -0.339 0.000 2.404 234 G HA2 -0.056 3.884 3.960 -0.033 0.000 0.215 234 G HA3 -0.056 3.884 3.960 -0.033 0.000 0.215 234 G C 1.516 175.899 174.900 -0.862 0.000 1.174 234 G CA 1.180 45.999 45.100 -0.469 0.000 0.780 234 G HN 0.311 nan 8.290 nan 0.000 0.537 235 V N 0.739 120.010 119.914 -1.073 0.000 2.307 235 V HA -0.114 3.986 4.120 -0.033 0.000 0.245 235 V C 2.606 178.462 176.094 -0.396 0.000 1.045 235 V CA 1.473 63.316 62.300 -0.762 0.000 1.024 235 V CB -0.335 31.030 31.823 -0.764 0.000 0.651 235 V HN 0.327 nan 8.190 nan 0.000 0.449 236 I N -0.050 120.257 120.570 -0.438 0.000 2.315 236 I HA -0.168 3.982 4.170 -0.033 0.000 0.248 236 I C 2.437 178.369 176.117 -0.308 0.000 1.117 236 I CA 1.569 62.629 61.300 -0.399 0.000 1.404 236 I CB -0.213 37.284 38.000 -0.838 0.000 1.071 236 I HN 0.214 nan 8.210 nan 0.000 0.419 237 S N -0.568 114.942 115.700 -0.318 0.000 2.362 237 S HA -0.148 4.302 4.470 -0.033 0.000 0.221 237 S C 1.999 176.597 174.600 -0.002 0.000 1.032 237 S CA 1.652 59.764 58.200 -0.147 0.000 0.973 237 S CB -0.721 62.433 63.200 -0.077 0.000 0.849 237 S HN 0.706 nan 8.310 nan 0.000 0.465 238 T N 0.427 114.932 114.554 -0.081 0.000 2.812 238 T HA 0.018 4.348 4.350 -0.033 0.000 0.264 238 T C 2.049 176.744 174.700 -0.009 0.000 1.042 238 T CA 1.316 63.371 62.100 -0.076 0.000 1.140 238 T CB -1.059 67.533 68.868 -0.460 0.000 0.870 238 T HN 0.349 nan 8.240 nan 0.000 0.445 239 G N 1.106 109.865 108.800 -0.067 0.000 2.418 239 G HA2 -0.157 3.783 3.960 -0.033 0.000 0.217 239 G HA3 -0.157 3.783 3.960 -0.033 0.000 0.217 239 G C 1.900 176.838 174.900 0.064 0.000 1.158 239 G CA 1.020 46.138 45.100 0.030 0.000 0.771 239 G HN 0.562 nan 8.290 nan 0.000 0.545 240 S N 0.309 116.044 115.700 0.059 0.000 2.355 240 S HA -0.048 4.402 4.470 -0.033 0.000 0.222 240 S C 1.899 176.568 174.600 0.114 0.000 1.031 240 S CA 1.005 59.254 58.200 0.083 0.000 0.993 240 S CB -0.384 62.856 63.200 0.068 0.000 0.859 240 S HN 0.391 nan 8.310 nan 0.000 0.453 241 F N 2.686 122.668 119.950 0.054 0.000 2.095 241 F HA -0.091 4.415 4.527 -0.034 0.000 0.298 241 F C 1.923 177.783 175.800 0.100 0.000 1.104 241 F CA 1.002 59.047 58.000 0.076 0.000 1.232 241 F CB -0.738 38.303 39.000 0.069 0.000 0.987 241 F HN 0.150 nan 8.300 nan 0.000 0.475 242 L N 0.344 121.462 121.223 -0.176 0.000 2.042 242 L HA -0.170 4.151 4.340 -0.033 0.000 0.210 242 L C 2.265 179.025 176.870 -0.184 0.000 1.076 242 L CA 2.573 57.272 54.840 -0.235 0.000 0.749 242 L CB -1.435 40.653 42.059 0.048 0.000 0.893 242 L HN 0.248 nan 8.230 nan 0.000 0.432 243 T N -0.926 113.586 114.554 -0.070 0.000 2.652 243 T HA -0.194 4.136 4.350 -0.033 0.000 0.267 243 T C 1.725 176.406 174.700 -0.032 0.000 1.039 243 T CA 2.264 64.350 62.100 -0.023 0.000 1.153 243 T CB -0.684 68.188 68.868 0.005 0.000 0.863 243 T HN 0.684 nan 8.240 nan 0.000 0.428 244 T N 0.697 115.235 114.554 -0.025 0.000 2.951 244 T HA 0.195 4.525 4.350 -0.033 0.000 0.268 244 T C 2.242 176.912 174.700 -0.051 0.000 1.073 244 T CA 0.896 63.027 62.100 0.052 0.000 1.134 244 T CB -0.460 68.508 68.868 0.167 0.000 0.884 244 T HN 0.329 nan 8.240 nan 0.000 0.479 245 A N 1.800 124.452 122.820 -0.281 0.000 1.902 245 A HA 0.165 4.466 4.320 -0.033 0.000 0.217 245 A C 2.387 179.893 177.584 -0.130 0.000 1.181 245 A CA 1.140 52.994 52.037 -0.305 0.000 0.623 245 A CB -0.911 17.660 19.000 -0.714 0.000 0.818 245 A HN 0.525 nan 8.150 nan 0.000 0.443 246 L N -0.535 120.626 121.223 -0.103 0.000 2.083 246 L HA -0.199 4.121 4.340 -0.033 0.000 0.209 246 L C 2.463 179.334 176.870 0.003 0.000 1.083 246 L CA 1.242 56.065 54.840 -0.028 0.000 0.752 246 L CB -0.552 41.510 42.059 0.005 0.000 0.899 246 L HN 0.396 nan 8.230 nan 0.000 0.433 247 I N -0.865 119.719 120.570 0.024 0.000 2.127 247 I HA -0.309 3.841 4.170 -0.033 0.000 0.241 247 I C 2.649 178.800 176.117 0.057 0.000 1.075 247 I CA 1.331 62.669 61.300 0.062 0.000 1.334 247 I CB -0.366 37.712 38.000 0.129 0.000 1.040 247 I HN 0.148 nan 8.210 nan 0.000 0.405 248 S N 0.703 116.432 115.700 0.049 0.000 2.383 248 S HA -0.178 4.272 4.470 -0.033 0.000 0.229 248 S C 1.881 176.500 174.600 0.032 0.000 1.030 248 S CA 1.361 59.589 58.200 0.047 0.000 1.002 248 S CB -0.382 62.845 63.200 0.044 0.000 0.829 248 S HN 0.301 nan 8.310 nan 0.000 0.467 249 L N 1.737 122.971 121.223 0.017 0.000 2.027 249 L HA 0.096 4.416 4.340 -0.033 0.000 0.206 249 L C 1.894 178.775 176.870 0.019 0.000 1.074 249 L CA 1.569 56.418 54.840 0.016 0.000 0.745 249 L CB -0.563 41.501 42.059 0.007 0.000 0.898 249 L HN 0.267 nan 8.230 nan 0.000 0.433 250 I N -0.551 120.031 120.570 0.019 0.000 2.361 250 I HA -0.254 3.896 4.170 -0.033 0.000 0.251 250 I C 1.907 178.039 176.117 0.026 0.000 1.133 250 I CA 0.758 62.070 61.300 0.020 0.000 1.413 250 I CB -0.327 37.686 38.000 0.022 0.000 1.073 250 I HN 0.387 nan 8.210 nan 0.000 0.424 251 Q N 0.852 120.672 119.800 0.034 0.000 2.482 251 Q HA 0.043 4.363 4.340 -0.033 0.000 0.209 251 Q C 0.366 176.385 176.000 0.031 0.000 0.961 251 Q CA 0.640 56.465 55.803 0.037 0.000 0.945 251 Q CB 0.060 28.828 28.738 0.049 0.000 1.012 251 Q HN 0.487 nan 8.270 nan 0.000 0.515 252 R N 0.386 120.903 120.500 0.027 0.000 2.724 252 R HA 0.207 4.527 4.340 -0.033 0.000 0.284 252 R C -1.887 174.426 176.300 0.021 0.000 1.481 252 R CA -1.488 54.626 56.100 0.024 0.000 1.652 252 R CB 0.866 31.181 30.300 0.024 0.000 1.175 252 R HN -0.075 nan 8.270 nan 0.000 0.613 253 P HA -0.246 nan 4.420 nan 0.000 0.218 253 P C 1.184 178.494 177.300 0.017 0.000 1.148 253 P CA 1.133 64.242 63.100 0.014 0.000 0.822 253 P CB 0.328 32.034 31.700 0.010 0.000 0.784 254 Q N -0.726 119.086 119.800 0.019 0.000 2.079 254 Q HA -0.166 4.155 4.340 -0.033 0.000 0.200 254 Q C 1.981 177.997 176.000 0.027 0.000 0.974 254 Q CA 1.123 56.939 55.803 0.022 0.000 0.840 254 Q CB -0.586 28.163 28.738 0.019 0.000 0.898 254 Q HN 0.111 nan 8.270 nan 0.000 0.430 255 L N 1.042 122.280 121.223 0.025 0.000 2.056 255 L HA -0.132 4.188 4.340 -0.033 0.000 0.207 255 L C 2.518 179.410 176.870 0.035 0.000 1.078 255 L CA 1.749 56.606 54.840 0.028 0.000 0.749 255 L CB -0.634 41.439 42.059 0.024 0.000 0.901 255 L HN 0.157 nan 8.230 nan 0.000 0.433 256 R N -0.407 120.112 120.500 0.032 0.000 2.096 256 R HA -0.220 4.100 4.340 -0.033 0.000 0.240 256 R C 1.960 178.297 176.300 0.062 0.000 1.139 256 R CA 2.020 58.142 56.100 0.037 0.000 0.952 256 R CB -0.382 29.928 30.300 0.017 0.000 0.854 256 R HN 0.475 nan 8.270 nan 0.000 0.436 257 N N 0.951 119.683 118.700 0.054 0.000 2.120 257 N HA -0.174 4.546 4.740 -0.033 0.000 0.188 257 N C 1.718 177.291 175.510 0.105 0.000 1.024 257 N CA 1.034 54.134 53.050 0.084 0.000 0.852 257 N CB -0.437 38.083 38.487 0.055 0.000 1.003 257 N HN 0.197 nan 8.380 nan 0.000 0.424 258 L N 1.236 122.498 121.223 0.065 0.000 2.017 258 L HA -0.024 4.296 4.340 -0.033 0.000 0.208 258 L C 1.952 178.850 176.870 0.047 0.000 1.073 258 L CA 1.384 56.253 54.840 0.048 0.000 0.745 258 L CB -0.662 41.417 42.059 0.034 0.000 0.894 258 L HN 0.102 nan 8.230 nan 0.000 0.432 259 L N -1.062 120.195 121.223 0.057 0.000 2.141 259 L HA -0.229 4.091 4.340 -0.033 0.000 0.209 259 L C 2.693 179.598 176.870 0.059 0.000 1.094 259 L CA 1.437 56.307 54.840 0.050 0.000 0.763 259 L CB -1.083 41.007 42.059 0.051 0.000 0.908 259 L HN 0.524 nan 8.230 nan 0.000 0.437 260 H N 0.422 119.493 119.070 0.003 0.000 2.321 260 H HA -0.213 4.323 4.556 -0.033 0.000 0.300 260 H C 2.246 177.574 175.328 0.000 0.000 1.087 260 H CA 2.145 58.192 56.048 -0.002 0.000 1.319 260 H CB 0.377 30.137 29.762 -0.003 0.000 1.379 260 H HN 0.313 nan 8.280 nan 0.000 0.501 261 E N 1.168 121.301 120.200 -0.112 0.000 2.107 261 E HA -0.061 4.270 4.350 -0.033 0.000 0.191 261 E C 0.506 177.040 176.600 -0.109 0.000 0.982 261 E CA 0.809 57.129 56.400 -0.134 0.000 0.809 261 E CB -0.028 29.668 29.700 -0.006 0.000 0.756 261 E HN 0.605 nan 8.360 nan 0.000 0.459 262 K N 0.501 120.865 120.400 -0.060 0.000 2.842 262 K HA 0.287 4.587 4.320 -0.033 0.000 0.176 262 K C -2.385 174.200 176.600 -0.025 0.000 1.080 262 K CA -1.516 54.748 56.287 -0.037 0.000 0.954 262 K CB 2.010 34.503 32.500 -0.013 0.000 1.203 262 K HN 0.172 nan 8.250 nan 0.000 0.611 263 P HA -0.220 nan 4.420 nan 0.000 0.228 263 P C 1.003 178.304 177.300 0.001 0.000 1.151 263 P CA 1.020 64.110 63.100 -0.017 0.000 0.770 263 P CB 0.261 31.942 31.700 -0.030 0.000 0.786 264 E N 0.765 120.964 120.200 -0.001 0.000 2.265 264 E HA -0.147 4.183 4.350 -0.033 0.000 0.196 264 E C 1.600 178.211 176.600 0.019 0.000 0.996 264 E CA 0.913 57.318 56.400 0.009 0.000 0.832 264 E CB -1.149 28.555 29.700 0.005 0.000 0.756 264 E HN 0.334 nan 8.360 nan 0.000 0.491 265 L N 0.503 121.736 121.223 0.018 0.000 2.554 265 L HA 0.116 4.436 4.340 -0.033 0.000 0.226 265 L C 2.392 179.284 176.870 0.036 0.000 1.137 265 L CA -0.006 54.850 54.840 0.026 0.000 0.863 265 L CB -0.277 41.795 42.059 0.022 0.000 0.985 265 L HN 0.026 nan 8.230 nan 0.000 0.451 266 I N 0.642 121.235 120.570 0.037 0.000 2.226 266 I HA -0.198 3.953 4.170 -0.033 0.000 0.245 266 I C -0.249 175.907 176.117 0.066 0.000 1.100 266 I CA 1.404 62.734 61.300 0.050 0.000 1.374 266 I CB -1.203 36.825 38.000 0.047 0.000 1.057 266 I HN 0.216 nan 8.210 nan 0.000 0.413 267 P HA -0.201 nan 4.420 nan 0.000 0.215 267 P C 1.494 178.846 177.300 0.086 0.000 1.153 267 P CA 1.910 65.059 63.100 0.083 0.000 0.853 267 P CB -0.022 31.723 31.700 0.073 0.000 0.788 268 A N -0.355 122.505 122.820 0.068 0.000 1.933 268 A HA -0.064 4.236 4.320 -0.033 0.000 0.218 268 A C 2.479 180.097 177.584 0.057 0.000 1.175 268 A CA 1.999 54.073 52.037 0.063 0.000 0.628 268 A CB -1.857 17.172 19.000 0.048 0.000 0.814 268 A HN 0.275 nan 8.150 nan 0.000 0.444 269 G N -0.525 108.308 108.800 0.055 0.000 2.421 269 G HA2 -0.130 3.810 3.960 -0.033 0.000 0.216 269 G HA3 -0.130 3.810 3.960 -0.033 0.000 0.216 269 G C 1.499 176.442 174.900 0.071 0.000 1.171 269 G CA 1.241 46.372 45.100 0.050 0.000 0.775 269 G HN 0.314 nan 8.290 nan 0.000 0.543 270 V N 0.553 120.529 119.914 0.104 0.000 2.407 270 V HA -0.123 3.977 4.120 -0.033 0.000 0.248 270 V C 2.671 178.847 176.094 0.137 0.000 1.055 270 V CA 2.174 64.574 62.300 0.167 0.000 1.049 270 V CB -0.221 31.722 31.823 0.201 0.000 0.662 270 V HN 0.374 nan 8.190 nan 0.000 0.455 271 E N 0.092 120.354 120.200 0.103 0.000 2.077 271 E HA -0.184 4.146 4.350 -0.033 0.000 0.193 271 E C 2.285 178.860 176.600 -0.042 0.000 0.989 271 E CA 1.104 57.553 56.400 0.083 0.000 0.800 271 E CB -0.133 29.658 29.700 0.152 0.000 0.746 271 E HN 0.494 nan 8.360 nan 0.000 0.452 272 E N -0.057 120.125 120.200 -0.029 0.000 2.106 272 E HA -0.131 4.199 4.350 -0.033 0.000 0.192 272 E C 2.241 178.777 176.600 -0.107 0.000 0.984 272 E CA 0.634 56.970 56.400 -0.105 0.000 0.806 272 E CB -0.181 29.477 29.700 -0.070 0.000 0.750 272 E HN 0.345 nan 8.360 nan 0.000 0.458 273 L N 0.422 121.648 121.223 0.006 0.000 2.083 273 L HA -0.182 4.139 4.340 -0.033 0.000 0.209 273 L C 2.576 179.553 176.870 0.179 0.000 1.083 273 L CA 0.738 55.640 54.840 0.105 0.000 0.752 273 L CB -0.414 41.745 42.059 0.167 0.000 0.899 273 L HN 0.099 nan 8.230 nan 0.000 0.433 274 L N -0.613 120.611 121.223 0.002 0.000 2.017 274 L HA -0.238 4.082 4.340 -0.033 0.000 0.208 274 L C 2.869 179.415 176.870 -0.540 0.000 1.073 274 L CA 1.326 55.906 54.840 -0.433 0.000 0.745 274 L CB -0.488 41.118 42.059 -0.755 0.000 0.894 274 L HN 0.231 nan 8.230 nan 0.000 0.432 275 R N 1.029 121.154 120.500 -0.625 0.000 2.083 275 R HA -0.190 4.130 4.340 -0.033 0.000 0.237 275 R C 2.053 178.113 176.300 -0.399 0.000 1.137 275 R CA 2.027 57.787 56.100 -0.566 0.000 0.951 275 R CB -0.363 29.581 30.300 -0.592 0.000 0.851 275 R HN 0.546 nan 8.270 nan 0.000 0.434 276 I N -0.083 120.293 120.570 -0.322 0.000 3.749 276 I HA 0.119 4.269 4.170 -0.033 0.000 0.314 276 I C -0.346 175.865 176.117 0.156 0.000 1.267 276 I CA -0.591 60.555 61.300 -0.258 0.000 1.169 276 I CB -0.529 37.329 38.000 -0.237 0.000 1.009 276 I HN 0.048 nan 8.210 nan 0.000 0.444 277 N N 1.483 120.258 118.700 0.124 0.000 2.530 277 N HA 0.215 4.935 4.740 -0.033 0.000 0.273 277 N C -0.069 175.577 175.510 0.227 0.000 1.173 277 N CA -0.364 52.819 53.050 0.222 0.000 0.967 277 N CB 1.067 39.746 38.487 0.320 0.000 1.109 277 N HN 0.336 nan 8.380 nan 0.000 0.453 278 L N 1.747 123.087 121.223 0.196 0.000 2.965 278 L HA 0.175 4.495 4.340 -0.033 0.000 0.254 278 L C 1.730 178.690 176.870 0.149 0.000 1.220 278 L CA -0.243 54.675 54.840 0.130 0.000 1.023 278 L CB -0.305 41.769 42.059 0.025 0.000 1.355 278 L HN 0.838 nan 8.230 nan 0.000 0.545 279 S N -0.006 115.828 115.700 0.224 0.000 2.368 279 S HA -0.094 4.356 4.470 -0.033 0.000 0.225 279 S C 0.708 175.402 174.600 0.158 0.000 1.030 279 S CA 0.595 58.926 58.200 0.219 0.000 0.999 279 S CB -0.381 62.978 63.200 0.266 0.000 0.844 279 S HN 0.175 nan 8.310 nan 0.000 0.459 280 F N 2.175 122.142 119.950 0.030 0.000 2.506 280 F HA 0.562 5.068 4.527 -0.036 0.000 0.371 280 F C 1.437 177.233 175.800 -0.006 0.000 1.078 280 F CA -0.512 57.487 58.000 -0.002 0.000 1.195 280 F CB 0.673 39.657 39.000 -0.026 0.000 1.099 280 F HN 0.254 nan 8.300 nan 0.000 0.548 281 A N 2.401 125.249 122.820 0.047 0.000 2.067 281 A HA 0.043 4.343 4.320 -0.033 0.000 0.217 281 A C 0.433 178.018 177.584 0.002 0.000 1.156 281 A CA 0.711 52.764 52.037 0.028 0.000 0.683 281 A CB -0.263 18.753 19.000 0.027 0.000 0.808 281 A HN 0.607 nan 8.150 nan 0.000 0.455 282 D N -1.357 119.059 120.400 0.026 0.000 2.490 282 D HA 0.447 5.067 4.640 -0.033 0.000 0.232 282 D C 0.181 176.497 176.300 0.026 0.000 1.053 282 D CA -0.109 53.883 54.000 -0.013 0.000 0.914 282 D CB 1.366 42.154 40.800 -0.021 0.000 1.431 282 D HN 0.144 nan 8.370 nan 0.000 0.483 283 G N 0.244 109.023 108.800 -0.035 0.000 2.559 283 G HA2 0.267 4.207 3.960 -0.033 0.000 0.235 283 G HA3 0.267 4.207 3.960 -0.033 0.000 0.235 283 G C 0.288 175.191 174.900 0.005 0.000 1.266 283 G CA -0.377 44.708 45.100 -0.025 0.000 0.847 283 G HN 0.363 nan 8.290 nan 0.000 0.583 284 L N 3.303 124.519 121.223 -0.012 0.000 2.410 284 L HA 0.233 4.553 4.340 -0.033 0.000 0.273 284 L C -1.639 175.222 176.870 -0.015 0.000 1.144 284 L CA -1.445 53.391 54.840 -0.007 0.000 0.863 284 L CB 1.036 43.066 42.059 -0.047 0.000 1.140 284 L HN 0.362 nan 8.230 nan 0.000 0.463 285 P HA 0.412 nan 4.420 nan 0.000 0.288 285 P C -1.036 176.268 177.300 0.007 0.000 1.267 285 P CA -0.684 62.413 63.100 -0.005 0.000 0.815 285 P CB 1.734 33.426 31.700 -0.013 0.000 0.989 286 R N 1.607 122.131 120.500 0.041 0.000 2.668 286 R HA 0.548 4.869 4.340 -0.033 0.000 0.272 286 R C -1.110 175.273 176.300 0.138 0.000 1.019 286 R CA -1.096 55.060 56.100 0.094 0.000 0.894 286 R CB 1.591 31.979 30.300 0.146 0.000 1.228 286 R HN 0.420 nan 8.270 nan 0.000 0.460 287 L N 1.399 122.704 121.223 0.138 0.000 2.313 287 L HA 0.602 4.922 4.340 -0.033 0.000 0.283 287 L C -0.178 176.783 176.870 0.151 0.000 1.013 287 L CA -0.326 54.594 54.840 0.132 0.000 0.816 287 L CB 1.714 43.815 42.059 0.069 0.000 1.236 287 L HN 0.841 nan 8.230 nan 0.000 0.419 288 A N 2.267 125.191 122.820 0.174 0.000 2.488 288 A HA 0.406 4.706 4.320 -0.033 0.000 0.249 288 A C 0.951 178.515 177.584 -0.033 0.000 1.083 288 A CA 0.454 52.508 52.037 0.028 0.000 0.768 288 A CB -0.048 18.995 19.000 0.072 0.000 1.017 288 A HN 0.878 nan 8.150 nan 0.000 0.496 289 T N -1.034 113.451 114.554 -0.114 0.000 3.092 289 T HA 0.584 4.914 4.350 -0.033 0.000 0.258 289 T C 0.323 174.967 174.700 -0.093 0.000 1.031 289 T CA 0.559 62.612 62.100 -0.077 0.000 0.925 289 T CB -0.256 68.574 68.868 -0.062 0.000 1.036 289 T HN 1.693 nan 8.240 nan 0.000 0.544 290 A N 0.527 123.267 122.820 -0.134 0.000 2.599 290 A HA 0.627 4.927 4.320 -0.033 0.000 0.290 290 A C -1.878 175.639 177.584 -0.111 0.000 1.101 290 A CA -0.935 51.033 52.037 -0.115 0.000 0.674 290 A CB 0.813 19.730 19.000 -0.137 0.000 1.277 290 A HN 0.177 nan 8.150 nan 0.000 0.419 291 D N 0.958 121.314 120.400 -0.073 0.000 2.317 291 D HA 0.557 5.178 4.640 -0.033 0.000 0.252 291 D C -0.625 175.631 176.300 -0.075 0.000 1.174 291 D CA 0.846 54.815 54.000 -0.053 0.000 0.866 291 D CB 0.592 41.375 40.800 -0.027 0.000 1.127 291 D HN 0.402 nan 8.370 nan 0.000 0.467 292 I N 1.706 122.236 120.570 -0.067 0.000 2.569 292 I HA 0.117 4.267 4.170 -0.033 0.000 0.290 292 I C -0.201 175.924 176.117 0.014 0.000 1.088 292 I CA -1.064 60.207 61.300 -0.048 0.000 1.047 292 I CB 2.195 40.106 38.000 -0.147 0.000 1.237 292 I HN 0.008 nan 8.210 nan 0.000 0.421 293 Q N 4.839 124.640 119.800 0.002 0.000 2.288 293 Q HA 0.445 4.765 4.340 -0.033 0.000 0.258 293 Q C -1.339 174.663 176.000 0.004 0.000 0.957 293 Q CA -0.008 55.783 55.803 -0.020 0.000 0.919 293 Q CB 1.227 29.950 28.738 -0.024 0.000 1.185 293 Q HN 0.489 nan 8.270 nan 0.000 0.408 294 V N 5.417 125.298 119.914 -0.054 0.000 2.398 294 V HA 0.645 4.745 4.120 -0.033 0.000 0.282 294 V C 0.773 176.804 176.094 -0.104 0.000 1.014 294 V CA 0.046 62.303 62.300 -0.071 0.000 0.838 294 V CB 0.442 32.191 31.823 -0.122 0.000 1.018 294 V HN 1.052 nan 8.190 nan 0.000 0.432 295 G N 4.873 113.634 108.800 -0.064 0.000 2.611 295 G HA2 -0.290 3.650 3.960 -0.033 0.000 0.301 295 G HA3 -0.290 3.650 3.960 -0.033 0.000 0.301 295 G C 0.409 175.270 174.900 -0.066 0.000 1.233 295 G CA 0.711 45.778 45.100 -0.055 0.000 0.993 295 G HN 0.619 nan 8.290 nan 0.000 0.553 296 D N 0.372 120.731 120.400 -0.068 0.000 2.349 296 D HA 0.271 4.891 4.640 -0.033 0.000 0.224 296 D C 0.755 176.988 176.300 -0.111 0.000 1.029 296 D CA 0.649 54.610 54.000 -0.065 0.000 0.879 296 D CB 0.376 41.154 40.800 -0.036 0.000 0.906 296 D HN 0.297 nan 8.370 nan 0.000 0.528 297 V N 1.604 121.401 119.914 -0.194 0.000 2.495 297 V HA 0.197 4.297 4.120 -0.033 0.000 0.298 297 V C -0.259 175.660 176.094 -0.292 0.000 1.031 297 V CA -1.016 61.082 62.300 -0.336 0.000 0.871 297 V CB 2.435 33.836 31.823 -0.703 0.000 0.988 297 V HN -0.096 nan 8.190 nan 0.000 0.432 298 L N 7.058 128.149 121.223 -0.220 0.000 2.312 298 L HA 0.427 4.747 4.340 -0.033 0.000 0.287 298 L C -0.046 176.718 176.870 -0.175 0.000 1.091 298 L CA 0.396 55.149 54.840 -0.144 0.000 0.846 298 L CB 0.879 42.898 42.059 -0.066 0.000 1.219 298 L HN 0.465 nan 8.230 nan 0.000 0.439 299 V N 5.971 125.769 119.914 -0.193 0.000 2.572 299 V HA 0.310 4.411 4.120 -0.033 0.000 0.291 299 V C 0.688 176.805 176.094 0.038 0.000 1.039 299 V CA -0.492 61.741 62.300 -0.113 0.000 1.055 299 V CB 0.475 32.296 31.823 -0.004 0.000 0.969 299 V HN 0.608 nan 8.190 nan 0.000 0.482 300 R N 3.197 123.775 120.500 0.129 0.000 2.486 300 R HA 0.339 4.659 4.340 -0.033 0.000 0.286 300 R C 0.096 176.449 176.300 0.089 0.000 0.999 300 R CA -0.985 55.173 56.100 0.096 0.000 0.993 300 R CB 0.698 31.067 30.300 0.113 0.000 1.084 300 R HN 0.686 nan 8.270 nan 0.000 0.487 301 K N 0.439 120.861 120.400 0.037 0.000 2.530 301 K HA -0.041 4.260 4.320 -0.033 0.000 0.280 301 K C 0.645 177.274 176.600 0.047 0.000 1.004 301 K CA 1.569 57.868 56.287 0.021 0.000 1.071 301 K CB 0.040 32.540 32.500 -0.001 0.000 0.876 301 K HN 0.783 nan 8.250 nan 0.000 0.487 302 G N 2.692 111.522 108.800 0.050 0.000 2.175 302 G HA2 -0.251 3.689 3.960 -0.033 0.000 0.244 302 G HA3 -0.251 3.689 3.960 -0.033 0.000 0.244 302 G C -0.264 174.684 174.900 0.080 0.000 0.982 302 G CA 0.235 45.367 45.100 0.053 0.000 0.641 302 G HN 0.684 nan 8.290 nan 0.000 0.527 303 E N -0.281 119.999 120.200 0.132 0.000 2.349 303 E HA 0.546 4.876 4.350 -0.033 0.000 0.265 303 E C -0.162 176.551 176.600 0.188 0.000 1.064 303 E CA -0.839 55.666 56.400 0.175 0.000 0.886 303 E CB 1.673 31.567 29.700 0.322 0.000 1.036 303 E HN 0.198 nan 8.360 nan 0.000 0.413 304 L N 2.861 124.163 121.223 0.131 0.000 2.305 304 L HA 0.264 4.585 4.340 -0.033 0.000 0.281 304 L C -1.109 175.860 176.870 0.166 0.000 1.085 304 L CA -0.294 54.612 54.840 0.109 0.000 0.813 304 L CB 1.278 43.352 42.059 0.025 0.000 1.157 304 L HN 0.226 nan 8.230 nan 0.000 0.436 305 V N 6.305 126.313 119.914 0.157 0.000 2.604 305 V HA 0.481 4.581 4.120 -0.033 0.000 0.305 305 V C -0.326 175.789 176.094 0.034 0.000 1.043 305 V CA -0.642 61.734 62.300 0.126 0.000 0.888 305 V CB 1.782 33.628 31.823 0.038 0.000 0.995 305 V HN 0.583 nan 8.190 nan 0.000 0.429 306 L N 4.694 125.927 121.223 0.017 0.000 2.319 306 L HA 0.559 4.879 4.340 -0.033 0.000 0.281 306 L C -0.652 176.195 176.870 -0.039 0.000 1.005 306 L CA -0.761 54.067 54.840 -0.019 0.000 0.828 306 L CB 1.978 44.018 42.059 -0.030 0.000 1.227 306 L HN 0.362 nan 8.230 nan 0.000 0.415 307 V N 4.717 124.597 119.914 -0.057 0.000 2.353 307 V HA 0.155 4.255 4.120 -0.033 0.000 0.264 307 V C 0.124 176.182 176.094 -0.060 0.000 1.049 307 V CA -0.371 61.884 62.300 -0.074 0.000 0.896 307 V CB 1.405 33.169 31.823 -0.097 0.000 1.025 307 V HN 0.438 nan 8.190 nan 0.000 0.475 308 L N 6.206 127.404 121.223 -0.043 0.000 2.363 308 L HA 0.294 4.614 4.340 -0.033 0.000 0.286 308 L C 1.066 177.932 176.870 -0.006 0.000 1.106 308 L CA 0.602 55.425 54.840 -0.029 0.000 0.859 308 L CB 0.408 42.456 42.059 -0.018 0.000 1.223 308 L HN 0.558 nan 8.230 nan 0.000 0.446 309 L N 3.521 124.733 121.223 -0.018 0.000 2.046 309 L HA -0.156 4.164 4.340 -0.033 0.000 0.208 309 L C 2.249 179.175 176.870 0.094 0.000 1.077 309 L CA 1.364 56.198 54.840 -0.010 0.000 0.747 309 L CB -0.520 41.483 42.059 -0.092 0.000 0.896 309 L HN 0.767 nan 8.230 nan 0.000 0.432 310 E N 0.645 120.918 120.200 0.121 0.000 2.274 310 E HA -0.126 4.204 4.350 -0.033 0.000 0.194 310 E C 2.020 178.765 176.600 0.243 0.000 0.996 310 E CA 1.202 57.747 56.400 0.242 0.000 0.840 310 E CB -0.438 29.311 29.700 0.082 0.000 0.772 310 E HN 0.411 nan 8.360 nan 0.000 0.491 311 G N 1.912 110.798 108.800 0.143 0.000 2.459 311 G HA2 -0.259 3.681 3.960 -0.033 0.000 0.217 311 G HA3 -0.259 3.681 3.960 -0.033 0.000 0.217 311 G C 1.833 176.861 174.900 0.214 0.000 1.183 311 G CA 1.836 47.026 45.100 0.150 0.000 0.776 311 G HN 0.482 nan 8.290 nan 0.000 0.552 312 A N 1.068 123.999 122.820 0.184 0.000 1.877 312 A HA -0.091 4.209 4.320 -0.033 0.000 0.216 312 A C 2.236 180.094 177.584 0.456 0.000 1.186 312 A CA 1.961 54.149 52.037 0.251 0.000 0.620 312 A CB -0.441 18.592 19.000 0.055 0.000 0.822 312 A HN 0.356 nan 8.150 nan 0.000 0.443 313 N N -1.336 117.614 118.700 0.417 0.000 2.457 313 N HA 0.027 4.747 4.740 -0.033 0.000 0.180 313 N C 0.262 175.941 175.510 0.281 0.000 1.050 313 N CA 0.758 54.053 53.050 0.409 0.000 0.906 313 N CB -0.225 38.377 38.487 0.191 0.000 0.968 313 N HN 0.477 nan 8.380 nan 0.000 0.445 314 F N 0.315 120.399 119.950 0.224 0.000 2.647 314 F HA 0.192 4.699 4.527 -0.032 0.000 0.300 314 F C 0.589 176.510 175.800 0.201 0.000 1.106 314 F CA -0.917 57.187 58.000 0.174 0.000 1.313 314 F CB 0.196 39.257 39.000 0.101 0.000 1.007 314 F HN -0.233 nan 8.300 nan 0.000 0.536 315 D N 2.856 123.497 120.400 0.401 0.000 2.339 315 D HA 0.071 4.691 4.640 -0.033 0.000 0.256 315 D C -1.536 174.899 176.300 0.225 0.000 1.214 315 D CA -2.146 52.022 54.000 0.280 0.000 0.877 315 D CB 1.465 42.427 40.800 0.271 0.000 1.111 315 D HN 0.037 nan 8.370 nan 0.000 0.478 316 P HA -0.081 nan 4.420 nan 0.000 0.226 316 P C 0.841 178.174 177.300 0.056 0.000 1.153 316 P CA 0.469 63.640 63.100 0.118 0.000 0.777 316 P CB 0.439 32.197 31.700 0.097 0.000 0.794 317 E N -1.294 118.934 120.200 0.047 0.000 2.274 317 E HA -0.165 4.166 4.350 -0.033 0.000 0.194 317 E C 1.833 178.380 176.600 -0.088 0.000 0.996 317 E CA 1.031 57.429 56.400 -0.003 0.000 0.840 317 E CB -1.002 28.712 29.700 0.024 0.000 0.772 317 E HN 0.606 nan 8.360 nan 0.000 0.491 318 H N -1.969 116.949 119.070 -0.254 0.000 2.545 318 H HA 0.344 4.881 4.556 -0.032 0.000 0.283 318 H C -0.135 174.815 175.328 -0.630 0.000 0.997 318 H CA 0.319 55.999 56.048 -0.612 0.000 1.269 318 H CB 0.581 29.649 29.762 -1.157 0.000 1.451 318 H HN 0.211 nan 8.280 nan 0.000 0.508 319 F N 2.072 121.982 119.950 -0.065 0.000 2.564 319 F HA 0.360 4.867 4.527 -0.034 0.000 0.368 319 F C -2.444 173.332 175.800 -0.041 0.000 1.127 319 F CA -2.615 55.346 58.000 -0.065 0.000 1.170 319 F CB 1.451 40.448 39.000 -0.004 0.000 1.397 319 F HN -0.002 nan 8.300 nan 0.000 0.493 320 P HA -0.056 nan 4.420 nan 0.000 0.267 320 P C 0.081 177.421 177.300 0.068 0.000 1.200 320 P CA 0.271 63.407 63.100 0.059 0.000 0.772 320 P CB 0.446 32.156 31.700 0.017 0.000 0.855 321 N N 2.184 120.919 118.700 0.060 0.000 2.688 321 N HA -0.139 4.581 4.740 -0.033 0.000 0.258 321 N C -1.385 174.154 175.510 0.049 0.000 1.016 321 N CA 0.284 53.365 53.050 0.052 0.000 0.747 321 N CB -0.722 37.785 38.487 0.034 0.000 0.895 321 N HN 0.283 nan 8.380 nan 0.000 0.543 322 P HA -0.035 nan 4.420 nan 0.000 0.220 322 P C 1.349 178.609 177.300 -0.068 0.000 1.148 322 P CA 1.599 64.718 63.100 0.030 0.000 0.803 322 P CB -0.209 31.584 31.700 0.155 0.000 0.782 323 G N -0.734 108.118 108.800 0.088 0.000 2.920 323 G HA2 -0.007 3.933 3.960 -0.033 0.000 0.208 323 G HA3 -0.007 3.933 3.960 -0.033 0.000 0.208 323 G C 0.439 175.361 174.900 0.036 0.000 1.159 323 G CA 0.092 45.272 45.100 0.134 0.000 0.784 323 G HN 0.225 nan 8.290 nan 0.000 0.535 324 S N -0.080 115.615 115.700 -0.008 0.000 2.489 324 S HA 0.472 4.922 4.470 -0.033 0.000 0.291 324 S C -0.001 174.567 174.600 -0.053 0.000 1.151 324 S CA -0.479 57.713 58.200 -0.013 0.000 1.082 324 S CB 1.608 64.811 63.200 0.005 0.000 1.019 324 S HN 0.135 nan 8.310 nan 0.000 0.492 325 I N 3.364 123.911 120.570 -0.039 0.000 2.436 325 I HA 0.145 4.295 4.170 -0.033 0.000 0.289 325 I C 0.248 176.349 176.117 -0.027 0.000 1.083 325 I CA 0.380 61.652 61.300 -0.047 0.000 1.372 325 I CB 0.335 38.319 38.000 -0.026 0.000 1.408 325 I HN 0.563 nan 8.210 nan 0.000 0.516 326 E N 6.789 126.970 120.200 -0.032 0.000 2.218 326 E HA 0.285 4.616 4.350 -0.033 0.000 0.263 326 E C 0.071 176.669 176.600 -0.004 0.000 0.879 326 E CA -0.489 55.905 56.400 -0.011 0.000 0.762 326 E CB 2.092 31.789 29.700 -0.006 0.000 1.166 326 E HN 0.581 nan 8.360 nan 0.000 0.415 327 L N 1.961 123.189 121.223 0.007 0.000 2.591 327 L HA 0.025 4.345 4.340 -0.033 0.000 0.228 327 L C 0.628 177.511 176.870 0.022 0.000 1.133 327 L CA 0.453 55.303 54.840 0.016 0.000 0.880 327 L CB -0.211 41.859 42.059 0.019 0.000 1.033 327 L HN 0.470 nan 8.230 nan 0.000 0.450 328 D N -1.230 119.182 120.400 0.020 0.000 2.696 328 D HA 0.073 4.693 4.640 -0.033 0.000 0.269 328 D C 0.437 176.752 176.300 0.025 0.000 1.319 328 D CA -0.417 53.596 54.000 0.022 0.000 0.826 328 D CB 0.104 40.914 40.800 0.016 0.000 1.086 328 D HN 0.033 nan 8.370 nan 0.000 0.481 329 R N 1.215 121.736 120.500 0.035 0.000 2.641 329 R HA 0.231 4.551 4.340 -0.033 0.000 0.269 329 R C -1.285 175.042 176.300 0.046 0.000 1.074 329 R CA -0.987 55.142 56.100 0.048 0.000 1.133 329 R CB 0.543 30.893 30.300 0.084 0.000 1.029 329 R HN 0.046 nan 8.270 nan 0.000 0.488 330 P HA -0.041 nan 4.420 nan 0.000 0.245 330 P C -0.619 176.694 177.300 0.023 0.000 1.206 330 P CA 0.972 64.080 63.100 0.012 0.000 0.781 330 P CB 0.050 31.739 31.700 -0.018 0.000 0.994 331 N N -0.869 117.866 118.700 0.058 0.000 2.610 331 N HA 0.194 4.914 4.740 -0.033 0.000 0.307 331 N C -1.823 173.833 175.510 0.243 0.000 1.813 331 N CA -1.455 51.652 53.050 0.094 0.000 0.901 331 N CB 0.552 39.013 38.487 -0.043 0.000 1.354 331 N HN -0.062 nan 8.380 nan 0.000 0.491 332 P HA -0.138 nan 4.420 nan 0.000 0.219 332 P C 1.259 178.718 177.300 0.265 0.000 1.150 332 P CA 1.518 64.744 63.100 0.210 0.000 0.814 332 P CB 0.105 31.884 31.700 0.132 0.000 0.787 333 T N -3.549 111.115 114.554 0.182 0.000 3.086 333 T HA 0.071 4.401 4.350 -0.033 0.000 0.250 333 T C 1.533 176.179 174.700 -0.090 0.000 1.074 333 T CA 0.486 62.624 62.100 0.064 0.000 0.988 333 T CB -0.962 67.953 68.868 0.077 0.000 0.988 333 T HN 0.129 nan 8.240 nan 0.000 0.530 334 S N 1.041 116.830 115.700 0.149 0.000 2.650 334 S HA 0.047 4.497 4.470 -0.033 0.000 0.219 334 S C 0.675 175.497 174.600 0.370 0.000 0.960 334 S CA -0.529 57.807 58.200 0.228 0.000 0.925 334 S CB -1.106 62.293 63.200 0.332 0.000 0.775 334 S HN 0.905 nan 8.310 nan 0.000 0.525 335 H N 0.446 119.844 119.070 0.546 0.000 2.730 335 H HA 0.411 4.947 4.556 -0.034 0.000 0.376 335 H C 0.567 176.042 175.328 0.246 0.000 1.299 335 H CA -0.737 55.587 56.048 0.461 0.000 1.447 335 H CB 0.202 30.053 29.762 0.148 0.000 1.493 335 H HN 0.135 nan 8.280 nan 0.000 0.619 336 L N 0.847 122.266 121.223 0.326 0.000 2.872 336 L HA 0.320 4.640 4.340 -0.033 0.000 0.245 336 L C 1.893 178.798 176.870 0.058 0.000 1.211 336 L CA 0.276 55.193 54.840 0.128 0.000 1.013 336 L CB -0.227 41.822 42.059 -0.016 0.000 1.326 336 L HN 0.890 nan 8.230 nan 0.000 0.525 337 A N 0.231 123.150 122.820 0.166 0.000 2.024 337 A HA -0.135 4.166 4.320 -0.033 0.000 0.220 337 A C 1.494 178.779 177.584 -0.498 0.000 1.164 337 A CA 1.544 53.401 52.037 -0.299 0.000 0.643 337 A CB -0.393 18.226 19.000 -0.635 0.000 0.806 337 A HN 0.397 nan 8.150 nan 0.000 0.451 338 F N -0.524 119.355 119.950 -0.117 0.000 2.641 338 F HA 0.437 4.944 4.527 -0.033 0.000 0.302 338 F C 1.588 177.130 175.800 -0.430 0.000 1.098 338 F CA 0.112 57.885 58.000 -0.378 0.000 1.318 338 F CB -0.381 38.263 39.000 -0.594 0.000 1.035 338 F HN 0.445 nan 8.300 nan 0.000 0.551 339 G N 1.139 109.878 108.800 -0.102 0.000 2.593 339 G HA2 -0.107 3.834 3.960 -0.033 0.000 0.237 339 G HA3 -0.107 3.834 3.960 -0.033 0.000 0.237 339 G C -0.718 174.302 174.900 0.200 0.000 1.312 339 G CA -0.353 44.732 45.100 -0.026 0.000 0.896 339 G HN 0.508 nan 8.290 nan 0.000 0.574 340 R N -0.934 119.698 120.500 0.221 0.000 2.644 340 R HA 0.670 4.990 4.340 -0.033 0.000 0.257 340 R C 0.649 177.039 176.300 0.150 0.000 1.082 340 R CA 1.646 57.876 56.100 0.217 0.000 0.927 340 R CB 0.782 31.114 30.300 0.053 0.000 1.258 340 R HN 2.906 nan 8.270 nan 0.000 0.459 341 G N 2.371 111.230 108.800 0.099 0.000 2.499 341 G HA2 -0.354 3.586 3.960 -0.033 0.000 0.232 341 G HA3 -0.354 3.586 3.960 -0.033 0.000 0.232 341 G C 0.374 175.294 174.900 0.032 0.000 1.251 341 G CA 0.547 45.673 45.100 0.042 0.000 0.917 341 G HN 0.737 nan 8.290 nan 0.000 0.580 342 Q N -0.765 119.007 119.800 -0.048 0.000 2.152 342 Q HA -0.106 4.214 4.340 -0.033 0.000 0.206 342 Q C 1.943 177.752 176.000 -0.319 0.000 0.985 342 Q CA 2.720 58.391 55.803 -0.221 0.000 0.863 342 Q CB -0.259 28.262 28.738 -0.362 0.000 0.904 342 Q HN 0.731 nan 8.270 nan 0.000 0.422 343 H N -1.196 117.937 119.070 0.104 0.000 2.487 343 H HA 0.108 4.646 4.556 -0.030 0.000 0.290 343 H C -0.629 174.762 175.328 0.104 0.000 1.081 343 H CA -0.486 55.617 56.048 0.092 0.000 1.116 343 H CB -0.541 29.255 29.762 0.057 0.000 1.560 343 H HN 0.197 nan 8.280 nan 0.000 0.548 344 F N 2.025 122.014 119.950 0.065 0.000 2.629 344 F HA -0.083 4.424 4.527 -0.033 0.000 0.377 344 F C 0.896 176.734 175.800 0.063 0.000 1.101 344 F CA -0.406 57.628 58.000 0.056 0.000 1.301 344 F CB 0.440 39.452 39.000 0.020 0.000 1.062 344 F HN 0.156 nan 8.300 nan 0.000 0.583 345 C N 10.227 129.150 119.300 -0.628 0.000 2.517 345 C HA 0.090 4.530 4.460 -0.033 0.000 0.403 345 C C -0.746 174.111 174.990 -0.222 0.000 1.467 345 C CA -1.047 57.751 59.018 -0.366 0.000 1.542 345 C CB -0.356 27.167 27.740 -0.361 0.000 2.482 345 C HN 0.775 nan 8.230 nan 0.000 0.610 346 P HA 0.117 nan 4.420 nan 0.000 0.241 346 P C 0.937 178.271 177.300 0.057 0.000 1.191 346 P CA 1.224 64.381 63.100 0.094 0.000 0.771 346 P CB 0.040 31.873 31.700 0.221 0.000 0.929 347 G N 0.474 109.259 108.800 -0.026 0.000 3.434 347 G HA2 0.028 3.968 3.960 -0.033 0.000 0.258 347 G HA3 0.028 3.968 3.960 -0.033 0.000 0.258 347 G C 1.395 176.191 174.900 -0.173 0.000 1.128 347 G CA 0.425 45.514 45.100 -0.018 0.000 0.792 347 G HN 0.328 nan 8.290 nan 0.000 0.539 348 S N 0.915 116.362 115.700 -0.422 0.000 2.356 348 S HA -0.044 4.406 4.470 -0.033 0.000 0.223 348 S C 2.582 176.888 174.600 -0.490 0.000 1.032 348 S CA 1.448 59.036 58.200 -1.020 0.000 1.005 348 S CB -0.407 61.990 63.200 -1.339 0.000 0.867 348 S HN 0.450 nan 8.310 nan 0.000 0.449 349 A N 1.644 124.342 122.820 -0.204 0.000 1.898 349 A HA 0.131 4.432 4.320 -0.033 0.000 0.216 349 A C 2.256 179.840 177.584 -0.001 0.000 1.181 349 A CA 1.473 53.474 52.037 -0.061 0.000 0.620 349 A CB -0.888 18.103 19.000 -0.015 0.000 0.819 349 A HN 0.517 nan 8.150 nan 0.000 0.442 350 L N 0.104 121.328 121.223 0.001 0.000 2.046 350 L HA -0.015 4.305 4.340 -0.033 0.000 0.208 350 L C 2.404 179.339 176.870 0.108 0.000 1.077 350 L CA 2.212 57.080 54.840 0.046 0.000 0.747 350 L CB -0.961 41.114 42.059 0.025 0.000 0.896 350 L HN 0.309 nan 8.230 nan 0.000 0.432 351 G N -0.975 107.888 108.800 0.105 0.000 2.418 351 G HA2 -0.250 3.690 3.960 -0.033 0.000 0.217 351 G HA3 -0.250 3.690 3.960 -0.033 0.000 0.217 351 G C 1.748 176.825 174.900 0.294 0.000 1.158 351 G CA 0.725 45.956 45.100 0.218 0.000 0.771 351 G HN 0.360 nan 8.290 nan 0.000 0.545 352 R N -0.410 120.237 120.500 0.245 0.000 2.083 352 R HA -0.084 4.237 4.340 -0.033 0.000 0.237 352 R C 2.866 179.294 176.300 0.214 0.000 1.137 352 R CA 1.425 57.674 56.100 0.249 0.000 0.951 352 R CB -0.344 30.072 30.300 0.194 0.000 0.851 352 R HN 0.271 nan 8.270 nan 0.000 0.434 353 R N 0.024 120.625 120.500 0.168 0.000 2.075 353 R HA -0.127 4.193 4.340 -0.033 0.000 0.232 353 R C 2.289 178.686 176.300 0.162 0.000 1.126 353 R CA 1.839 58.023 56.100 0.139 0.000 0.963 353 R CB -1.160 29.204 30.300 0.105 0.000 0.858 353 R HN 0.562 nan 8.270 nan 0.000 0.435 354 H N -0.240 118.892 119.070 0.104 0.000 2.319 354 H HA -0.065 4.472 4.556 -0.032 0.000 0.299 354 H C 1.934 177.325 175.328 0.104 0.000 1.092 354 H CA 2.224 58.326 56.048 0.090 0.000 1.302 354 H CB -0.370 29.458 29.762 0.109 0.000 1.373 354 H HN 0.442 nan 8.280 nan 0.000 0.497 355 A N 0.809 123.771 122.820 0.236 0.000 1.897 355 A HA -0.140 4.160 4.320 -0.033 0.000 0.215 355 A C 2.504 180.147 177.584 0.099 0.000 1.181 355 A CA 1.284 53.431 52.037 0.183 0.000 0.620 355 A CB -0.496 18.788 19.000 0.473 0.000 0.821 355 A HN 0.576 nan 8.150 nan 0.000 0.443 356 Q N -0.388 119.488 119.800 0.127 0.000 2.050 356 Q HA -0.119 4.201 4.340 -0.033 0.000 0.202 356 Q C 2.006 178.035 176.000 0.047 0.000 0.980 356 Q CA 1.746 57.604 55.803 0.091 0.000 0.840 356 Q CB -0.320 28.476 28.738 0.097 0.000 0.898 356 Q HN 0.728 nan 8.270 nan 0.000 0.424 357 I N 0.079 120.664 120.570 0.024 0.000 2.286 357 I HA -0.160 3.990 4.170 -0.033 0.000 0.245 357 I C 2.319 178.430 176.117 -0.009 0.000 1.104 357 I CA 0.955 62.257 61.300 0.003 0.000 1.397 357 I CB -0.592 37.406 38.000 -0.003 0.000 1.072 357 I HN 0.294 nan 8.210 nan 0.000 0.417 358 G N 1.349 110.105 108.800 -0.074 0.000 2.446 358 G HA2 -0.221 3.719 3.960 -0.033 0.000 0.217 358 G HA3 -0.221 3.719 3.960 -0.033 0.000 0.217 358 G C 1.696 176.679 174.900 0.138 0.000 1.168 358 G CA 0.735 45.831 45.100 -0.007 0.000 0.771 358 G HN 0.304 nan 8.290 nan 0.000 0.551 359 I N 0.287 120.896 120.570 0.065 0.000 2.252 359 I HA -0.102 4.048 4.170 -0.033 0.000 0.245 359 I C 2.651 178.792 176.117 0.041 0.000 1.102 359 I CA 1.309 62.643 61.300 0.057 0.000 1.385 359 I CB -0.205 37.822 38.000 0.046 0.000 1.064 359 I HN 0.303 nan 8.210 nan 0.000 0.414 360 E N 1.343 121.566 120.200 0.038 0.000 2.058 360 E HA -0.288 4.042 4.350 -0.033 0.000 0.194 360 E C 2.258 178.869 176.600 0.017 0.000 0.997 360 E CA 1.605 58.022 56.400 0.027 0.000 0.801 360 E CB -0.046 29.667 29.700 0.023 0.000 0.746 360 E HN 0.490 nan 8.360 nan 0.000 0.450 361 A N 1.007 123.839 122.820 0.020 0.000 1.877 361 A HA -0.162 4.138 4.320 -0.033 0.000 0.216 361 A C 2.167 179.712 177.584 -0.065 0.000 1.186 361 A CA 1.390 53.426 52.037 -0.003 0.000 0.620 361 A CB -0.734 18.287 19.000 0.034 0.000 0.822 361 A HN 0.396 nan 8.150 nan 0.000 0.443 362 L N -0.143 121.029 121.223 -0.086 0.000 2.017 362 L HA -0.121 4.200 4.340 -0.033 0.000 0.208 362 L C 2.264 179.046 176.870 -0.146 0.000 1.073 362 L CA 1.786 56.487 54.840 -0.230 0.000 0.745 362 L CB -0.436 41.469 42.059 -0.257 0.000 0.894 362 L HN 0.397 nan 8.230 nan 0.000 0.432 363 L N -0.551 120.645 121.223 -0.046 0.000 2.093 363 L HA -0.212 4.108 4.340 -0.033 0.000 0.208 363 L C 2.642 179.566 176.870 0.090 0.000 1.085 363 L CA 1.611 56.466 54.840 0.025 0.000 0.755 363 L CB -0.598 41.521 42.059 0.099 0.000 0.904 363 L HN 0.345 nan 8.230 nan 0.000 0.435 364 K N 0.168 120.606 120.400 0.062 0.000 2.057 364 K HA -0.142 4.159 4.320 -0.033 0.000 0.206 364 K C 2.156 178.754 176.600 -0.002 0.000 1.050 364 K CA 1.057 57.387 56.287 0.072 0.000 0.935 364 K CB 0.211 32.724 32.500 0.021 0.000 0.715 364 K HN 0.075 nan 8.250 nan 0.000 0.439 365 K N -0.292 120.055 120.400 -0.090 0.000 2.186 365 K HA 0.033 4.334 4.320 -0.033 0.000 0.202 365 K C 0.713 177.183 176.600 -0.217 0.000 1.052 365 K CA 0.863 57.053 56.287 -0.161 0.000 0.965 365 K CB 0.327 32.685 32.500 -0.236 0.000 0.746 365 K HN 0.255 nan 8.250 nan 0.000 0.457 366 M N 1.546 121.011 119.600 -0.224 0.000 2.952 366 M HA 0.141 4.601 4.480 -0.033 0.000 0.259 366 M C -2.034 174.192 176.300 -0.124 0.000 1.306 366 M CA -1.243 53.929 55.300 -0.213 0.000 0.626 366 M CB 1.690 34.078 32.600 -0.353 0.000 1.423 366 M HN -0.207 nan 8.290 nan 0.000 0.459 367 P HA -0.083 nan 4.420 nan 0.000 0.222 367 P C 1.149 178.339 177.300 -0.184 0.000 1.147 367 P CA 1.301 64.217 63.100 -0.308 0.000 0.790 367 P CB 0.136 31.468 31.700 -0.614 0.000 0.780 368 G N 0.197 108.960 108.800 -0.062 0.000 3.233 368 G HA2 0.077 4.017 3.960 -0.033 0.000 0.227 368 G HA3 0.077 4.017 3.960 -0.033 0.000 0.227 368 G C 0.291 175.221 174.900 0.050 0.000 1.175 368 G CA -0.182 44.916 45.100 -0.004 0.000 0.781 368 G HN 0.252 nan 8.290 nan 0.000 0.542 369 V N 0.751 120.697 119.914 0.053 0.000 2.720 369 V HA 0.298 4.399 4.120 -0.033 0.000 0.307 369 V C -0.585 175.539 176.094 0.049 0.000 1.071 369 V CA 0.407 62.758 62.300 0.086 0.000 1.199 369 V CB 1.331 33.163 31.823 0.014 0.000 0.900 369 V HN 0.314 nan 8.190 nan 0.000 0.494 370 D N 3.897 124.333 120.400 0.061 0.000 2.655 370 D HA 0.345 4.965 4.640 -0.033 0.000 0.229 370 D C -0.672 175.647 176.300 0.031 0.000 1.229 370 D CA -0.592 53.426 54.000 0.030 0.000 0.807 370 D CB 1.513 42.319 40.800 0.010 0.000 1.514 370 D HN 0.550 nan 8.370 nan 0.000 0.444 371 L N 1.336 122.572 121.223 0.021 0.000 2.514 371 L HA 0.312 4.632 4.340 -0.033 0.000 0.280 371 L C 1.321 178.191 176.870 -0.000 0.000 1.223 371 L CA 0.058 54.908 54.840 0.015 0.000 0.864 371 L CB 0.641 42.710 42.059 0.017 0.000 1.118 371 L HN 0.622 nan 8.230 nan 0.000 0.494 372 A N 3.316 126.131 122.820 -0.007 0.000 2.348 372 A HA 0.360 4.660 4.320 -0.033 0.000 0.224 372 A C 0.238 177.806 177.584 -0.026 0.000 1.227 372 A CA 0.171 52.191 52.037 -0.028 0.000 0.885 372 A CB 0.130 19.105 19.000 -0.040 0.000 0.933 372 A HN 0.501 nan 8.150 nan 0.000 0.506 373 V N -4.225 115.680 119.914 -0.015 0.000 2.962 373 V HA 0.672 4.773 4.120 -0.033 0.000 0.313 373 V C -3.330 172.764 176.094 -0.000 0.000 1.099 373 V CA -2.850 59.442 62.300 -0.012 0.000 0.971 373 V CB 1.274 33.087 31.823 -0.017 0.000 1.028 373 V HN 0.023 nan 8.190 nan 0.000 0.430 374 P HA 0.241 nan 4.420 nan 0.000 0.265 374 P C 0.957 178.277 177.300 0.033 0.000 1.187 374 P CA 0.169 63.279 63.100 0.018 0.000 0.766 374 P CB 0.601 32.311 31.700 0.016 0.000 0.820 375 I N 1.861 122.460 120.570 0.049 0.000 2.264 375 I HA -0.294 3.856 4.170 -0.033 0.000 0.248 375 I C 1.064 177.250 176.117 0.115 0.000 1.111 375 I CA 1.781 63.131 61.300 0.083 0.000 1.382 375 I CB -0.003 38.055 38.000 0.096 0.000 1.060 375 I HN 0.279 nan 8.210 nan 0.000 0.418 376 D N 0.385 120.841 120.400 0.093 0.000 2.310 376 D HA -0.157 4.463 4.640 -0.033 0.000 0.212 376 D C 1.971 178.329 176.300 0.097 0.000 0.965 376 D CA 0.666 54.731 54.000 0.110 0.000 0.879 376 D CB -0.136 40.708 40.800 0.074 0.000 0.921 376 D HN 0.431 nan 8.370 nan 0.000 0.510 377 Q N -0.098 119.735 119.800 0.055 0.000 2.435 377 Q HA 0.071 4.391 4.340 -0.033 0.000 0.207 377 Q C 0.692 176.682 176.000 -0.017 0.000 0.956 377 Q CA 0.056 55.871 55.803 0.020 0.000 0.917 377 Q CB 0.170 28.910 28.738 0.002 0.000 0.997 377 Q HN 0.389 nan 8.270 nan 0.000 0.497 378 L N 0.965 122.172 121.223 -0.028 0.000 2.485 378 L HA 0.045 4.365 4.340 -0.033 0.000 0.275 378 L C 0.111 176.823 176.870 -0.264 0.000 1.207 378 L CA -0.206 54.508 54.840 -0.210 0.000 0.855 378 L CB 0.392 42.260 42.059 -0.318 0.000 1.114 378 L HN -0.211 nan 8.230 nan 0.000 0.485 379 V N 2.300 122.001 119.914 -0.355 0.000 2.333 379 V HA 0.172 4.272 4.120 -0.033 0.000 0.274 379 V C -0.519 175.369 176.094 -0.344 0.000 1.028 379 V CA -0.469 61.698 62.300 -0.222 0.000 0.851 379 V CB 0.708 32.451 31.823 -0.133 0.000 1.000 379 V HN 0.547 nan 8.190 nan 0.000 0.456 380 W N 4.437 125.733 121.300 -0.006 0.000 2.331 380 W HA 0.506 5.146 4.660 -0.034 0.000 0.306 380 W C 0.813 177.323 176.519 -0.014 0.000 1.162 380 W CA -0.540 56.803 57.345 -0.004 0.000 1.232 380 W CB 0.574 30.040 29.460 0.010 0.000 1.235 380 W HN 0.428 nan 8.180 nan 0.000 0.479 381 R N 2.531 123.112 120.500 0.135 0.000 2.522 381 R HA 0.103 4.423 4.340 -0.033 0.000 0.284 381 R C 0.432 176.808 176.300 0.127 0.000 1.032 381 R CA 0.338 56.461 56.100 0.039 0.000 1.049 381 R CB 0.392 30.618 30.300 -0.122 0.000 0.956 381 R HN 0.561 nan 8.270 nan 0.000 0.422 382 T N 1.549 116.160 114.554 0.096 0.000 2.943 382 T HA 0.329 4.659 4.350 -0.033 0.000 0.284 382 T C 0.002 174.784 174.700 0.138 0.000 1.015 382 T CA -0.944 61.225 62.100 0.115 0.000 1.042 382 T CB 1.178 70.096 68.868 0.084 0.000 1.055 382 T HN 0.790 nan 8.240 nan 0.000 0.500 383 R N -0.354 120.222 120.500 0.126 0.000 3.333 383 R HA -0.158 4.162 4.340 -0.033 0.000 0.256 383 R C -1.094 175.327 176.300 0.202 0.000 1.010 383 R CA 0.245 56.415 56.100 0.117 0.000 0.680 383 R CB -2.104 28.244 30.300 0.079 0.000 1.102 383 R HN 0.620 nan 8.270 nan 0.000 0.440 384 F N -0.723 119.235 119.950 0.014 0.000 2.603 384 F HA 0.221 4.729 4.527 -0.032 0.000 0.317 384 F C 1.254 177.055 175.800 0.002 0.000 1.066 384 F CA -0.987 57.023 58.000 0.017 0.000 0.941 384 F CB 1.591 40.607 39.000 0.027 0.000 1.291 384 F HN -0.114 nan 8.300 nan 0.000 0.472 385 Q N 1.570 121.053 119.800 -0.528 0.000 2.472 385 Q HA 0.122 4.442 4.340 -0.033 0.000 0.208 385 Q C -0.152 175.651 176.000 -0.328 0.000 0.958 385 Q CA 0.603 56.189 55.803 -0.361 0.000 0.932 385 Q CB 0.302 28.833 28.738 -0.346 0.000 1.007 385 Q HN 0.212 nan 8.270 nan 0.000 0.508 386 R N 0.231 120.634 120.500 -0.162 0.000 2.854 386 R HA 0.448 4.768 4.340 -0.033 0.000 0.271 386 R C -0.634 175.822 176.300 0.259 0.000 0.994 386 R CA -0.675 55.439 56.100 0.024 0.000 0.945 386 R CB 1.217 31.548 30.300 0.052 0.000 1.194 386 R HN 0.018 nan 8.270 nan 0.000 0.476 387 R N 2.201 122.824 120.500 0.205 0.000 2.207 387 R HA 0.556 4.876 4.340 -0.033 0.000 0.334 387 R C 0.059 176.603 176.300 0.408 0.000 1.013 387 R CA -0.316 55.960 56.100 0.294 0.000 0.858 387 R CB 0.555 30.954 30.300 0.165 0.000 1.094 387 R HN 0.573 nan 8.270 nan 0.000 0.457 388 I N -0.441 120.390 120.570 0.436 0.000 2.841 388 I HA 0.527 4.677 4.170 -0.033 0.000 0.298 388 I C -2.816 173.218 176.117 -0.139 0.000 1.304 388 I CA -3.057 58.369 61.300 0.210 0.000 1.019 388 I CB 2.863 40.903 38.000 0.067 0.000 1.282 388 I HN 0.340 nan 8.210 nan 0.000 0.432 389 P HA 0.195 nan 4.420 nan 0.000 0.279 389 P C -0.135 176.936 177.300 -0.383 0.000 1.239 389 P CA 0.041 62.645 63.100 -0.826 0.000 0.789 389 P CB 1.431 32.596 31.700 -0.891 0.000 0.933 390 E N 2.176 122.186 120.200 -0.316 0.000 2.106 390 E HA -0.093 4.237 4.350 -0.033 0.000 0.192 390 E C 0.456 176.968 176.600 -0.146 0.000 0.984 390 E CA 1.314 57.601 56.400 -0.189 0.000 0.806 390 E CB 0.163 29.772 29.700 -0.152 0.000 0.750 390 E HN 0.534 nan 8.360 nan 0.000 0.458 391 R N -0.252 120.148 120.500 -0.167 0.000 2.725 391 R HA 0.417 4.738 4.340 -0.033 0.000 0.277 391 R C -1.039 175.178 176.300 -0.139 0.000 0.987 391 R CA -0.771 55.260 56.100 -0.116 0.000 0.901 391 R CB 1.670 31.921 30.300 -0.082 0.000 1.207 391 R HN -0.113 nan 8.270 nan 0.000 0.463 392 L N 3.541 124.712 121.223 -0.087 0.000 2.445 392 L HA 0.483 4.803 4.340 -0.033 0.000 0.252 392 L C -2.672 174.184 176.870 -0.025 0.000 1.105 392 L CA -2.300 52.496 54.840 -0.072 0.000 0.943 392 L CB 1.119 43.146 42.059 -0.054 0.000 1.277 392 L HN 0.402 nan 8.230 nan 0.000 0.465 393 P HA 0.346 nan 4.420 nan 0.000 0.282 393 P C -0.909 176.403 177.300 0.020 0.000 1.262 393 P CA -0.101 62.999 63.100 0.001 0.000 0.773 393 P CB 1.322 33.012 31.700 -0.016 0.000 0.879 394 V N 2.147 122.100 119.914 0.065 0.000 3.102 394 V HA 0.841 4.941 4.120 -0.033 0.000 0.312 394 V C -0.777 175.391 176.094 0.123 0.000 1.135 394 V CA -1.104 61.256 62.300 0.099 0.000 1.022 394 V CB 1.783 33.684 31.823 0.129 0.000 1.056 394 V HN 0.347 nan 8.190 nan 0.000 0.436 395 L N -0.004 121.264 121.223 0.074 0.000 2.277 395 L HA 1.118 5.439 4.340 -0.033 0.000 0.254 395 L C -0.597 176.328 176.870 0.091 0.000 1.044 395 L CA -0.565 54.187 54.840 -0.147 0.000 0.842 395 L CB 1.402 43.296 42.059 -0.276 0.000 1.422 395 L HN 1.149 nan 8.230 nan 0.000 0.422 396 W N 0.000 121.261 121.300 -0.064 0.000 2.388 396 W HA 0.000 4.640 4.660 -0.033 0.000 0.303 396 W CA 0.000 57.301 57.345 -0.074 0.000 1.226 396 W CB 0.000 29.406 29.460 -0.090 0.000 1.126 396 W HN 0.000 nan 8.180 nan 0.000 0.535