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 3cxx_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 PTSHLAHGRG 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 2.347 125.165 122.820 -0.003 0.000 2.553 3 A HA 0.527 4.827 4.320 -0.033 0.000 0.258 3 A C 0.994 178.575 177.584 -0.004 0.000 1.069 3 A CA 1.184 53.219 52.037 -0.003 0.000 0.767 3 A CB -1.272 17.726 19.000 -0.003 0.000 0.997 3 A HN 1.800 nan 8.150 nan 0.000 0.512 4 T N 0.330 114.882 114.554 -0.005 0.000 2.945 4 T HA 0.635 4.965 4.350 -0.033 0.000 0.286 4 T C 0.294 174.991 174.700 -0.006 0.000 1.025 4 T CA -0.241 61.856 62.100 -0.005 0.000 1.039 4 T CB 1.115 69.978 68.868 -0.007 0.000 1.068 4 T HN 1.518 nan 8.240 nan 0.000 0.497 5 V N 0.617 120.527 119.914 -0.005 0.000 3.133 5 V HA 0.524 4.625 4.120 -0.033 0.000 0.305 5 V C 0.560 176.650 176.094 -0.007 0.000 1.084 5 V CA -1.245 61.051 62.300 -0.007 0.000 1.089 5 V CB 0.099 31.919 31.823 -0.005 0.000 1.073 5 V HN 0.902 nan 8.190 nan 0.000 0.477 6 L N 2.534 123.749 121.223 -0.013 0.000 2.525 6 L HA 0.231 4.552 4.340 -0.033 0.000 0.278 6 L C 0.114 176.984 176.870 0.000 0.000 1.218 6 L CA 0.128 54.958 54.840 -0.017 0.000 0.878 6 L CB 0.123 42.158 42.059 -0.040 0.000 1.127 6 L HN 0.858 nan 8.230 nan 0.000 0.492 7 L N 5.003 126.235 121.223 0.016 0.000 2.540 7 L HA 0.079 4.399 4.340 -0.033 0.000 0.276 7 L C 0.022 176.940 176.870 0.081 0.000 1.212 7 L CA 0.753 55.627 54.840 0.057 0.000 0.893 7 L CB -0.077 42.032 42.059 0.082 0.000 1.138 7 L HN 0.719 nan 8.230 nan 0.000 0.491 8 E N 3.901 124.163 120.200 0.105 0.000 2.242 8 E HA 0.551 4.881 4.350 -0.033 0.000 0.275 8 E C -0.845 175.827 176.600 0.121 0.000 1.002 8 E CA -0.756 55.694 56.400 0.082 0.000 0.841 8 E CB 1.738 31.473 29.700 0.058 0.000 1.109 8 E HN 0.565 nan 8.360 nan 0.000 0.394 9 V N -0.222 119.687 119.914 -0.008 0.000 2.815 9 V HA 0.646 4.746 4.120 -0.033 0.000 0.314 9 V C -2.430 173.602 176.094 -0.102 0.000 1.064 9 V CA -2.444 59.764 62.300 -0.153 0.000 0.952 9 V CB 1.312 32.972 31.823 -0.271 0.000 1.020 9 V HN 0.569 nan 8.190 nan 0.000 0.439 10 P HA 0.391 nan 4.420 nan 0.000 0.276 10 P C 0.381 177.622 177.300 -0.097 0.000 1.252 10 P CA -0.288 62.668 63.100 -0.239 0.000 0.802 10 P CB 1.031 32.646 31.700 -0.141 0.000 1.035 11 F N -0.609 119.326 119.950 -0.025 0.000 2.128 11 F HA -0.018 4.490 4.527 -0.032 0.000 0.295 11 F C 1.622 177.396 175.800 -0.042 0.000 1.100 11 F CA 0.750 58.730 58.000 -0.034 0.000 1.260 11 F CB 0.053 39.027 39.000 -0.045 0.000 1.009 11 F HN 0.304 nan 8.300 nan 0.000 0.476 12 S N -1.108 114.666 115.700 0.123 0.000 2.533 12 S HA 0.622 5.072 4.470 -0.033 0.000 0.271 12 S C 0.009 174.589 174.600 -0.034 0.000 1.143 12 S CA -0.331 57.882 58.200 0.022 0.000 0.891 12 S CB 1.729 64.918 63.200 -0.019 0.000 1.105 12 S HN 0.138 nan 8.310 nan 0.000 0.468 13 A N 3.595 126.398 122.820 -0.029 0.000 2.218 13 A HA 0.304 4.604 4.320 -0.033 0.000 0.209 13 A C 0.958 178.436 177.584 -0.177 0.000 1.168 13 A CA 0.080 52.111 52.037 -0.010 0.000 0.804 13 A CB -0.212 18.846 19.000 0.096 0.000 0.834 13 A HN 0.767 nan 8.150 nan 0.000 0.482 14 R N -0.180 120.083 120.500 -0.395 0.000 2.458 14 R HA 0.205 4.525 4.340 -0.033 0.000 0.303 14 R C 1.062 176.747 176.300 -1.024 0.000 1.013 14 R CA 0.460 55.925 56.100 -1.059 0.000 1.026 14 R CB 0.440 30.316 30.300 -0.707 0.000 0.948 14 R HN 0.281 nan 8.270 nan 0.000 0.417 15 G N 1.803 109.519 108.800 -1.806 0.000 3.126 15 G HA2 -0.107 3.833 3.960 -0.033 0.000 0.224 15 G HA3 -0.107 3.833 3.960 -0.033 0.000 0.224 15 G C 0.547 175.153 174.900 -0.490 0.000 1.142 15 G CA -0.212 44.376 45.100 -0.854 0.000 0.759 15 G HN 0.688 nan 8.290 nan 0.000 0.550 16 D N 0.257 120.331 120.400 -0.542 0.000 2.360 16 D HA 0.032 4.652 4.640 -0.033 0.000 0.210 16 D C 0.995 177.254 176.300 -0.068 0.000 1.047 16 D CA -0.165 53.789 54.000 -0.076 0.000 0.854 16 D CB 0.332 41.222 40.800 0.151 0.000 0.936 16 D HN 0.495 nan 8.370 nan 0.000 0.514 17 R N -0.512 119.894 120.500 -0.157 0.000 2.643 17 R HA 0.507 4.827 4.340 -0.033 0.000 0.269 17 R C -1.482 174.710 176.300 -0.180 0.000 1.037 17 R CA -0.943 55.090 56.100 -0.111 0.000 0.894 17 R CB 0.926 31.180 30.300 -0.078 0.000 1.238 17 R HN -0.017 nan 8.270 nan 0.000 0.459 18 I N 2.882 123.318 120.570 -0.225 0.000 2.428 18 I HA 0.309 4.460 4.170 -0.033 0.000 0.289 18 I C -1.947 174.056 176.117 -0.190 0.000 1.019 18 I CA -2.158 58.954 61.300 -0.313 0.000 1.351 18 I CB 1.529 39.121 38.000 -0.680 0.000 1.412 18 I HN 0.565 nan 8.210 nan 0.000 0.513 19 P HA 0.131 nan 4.420 nan 0.000 0.271 19 P C -0.288 176.952 177.300 -0.100 0.000 1.216 19 P CA -0.137 62.905 63.100 -0.097 0.000 0.776 19 P CB 0.549 32.212 31.700 -0.063 0.000 0.881 20 D N 1.769 122.117 120.400 -0.085 0.000 2.221 20 D HA -0.141 4.480 4.640 -0.033 0.000 0.204 20 D C 1.878 178.129 176.300 -0.081 0.000 0.982 20 D CA 1.459 55.418 54.000 -0.068 0.000 0.857 20 D CB -0.359 40.410 40.800 -0.053 0.000 0.934 20 D HN 0.404 nan 8.370 nan 0.000 0.475 21 A N 0.200 122.943 122.820 -0.129 0.000 1.972 21 A HA -0.137 4.163 4.320 -0.033 0.000 0.219 21 A C 2.439 179.930 177.584 -0.154 0.000 1.169 21 A CA 0.992 52.914 52.037 -0.190 0.000 0.635 21 A CB -0.527 18.263 19.000 -0.349 0.000 0.810 21 A HN 0.160 nan 8.150 nan 0.000 0.446 22 V N -0.184 119.679 119.914 -0.085 0.000 2.295 22 V HA -0.264 3.836 4.120 -0.033 0.000 0.246 22 V C 3.047 179.157 176.094 0.026 0.000 1.049 22 V CA 1.980 64.293 62.300 0.022 0.000 1.024 22 V CB -1.273 30.574 31.823 0.039 0.000 0.648 22 V HN 0.606 nan 8.190 nan 0.000 0.447 23 A N -0.137 122.690 122.820 0.010 0.000 1.933 23 A HA -0.187 4.113 4.320 -0.033 0.000 0.218 23 A C 2.291 179.892 177.584 0.027 0.000 1.175 23 A CA 1.897 53.957 52.037 0.039 0.000 0.628 23 A CB -0.476 18.549 19.000 0.042 0.000 0.814 23 A HN 0.532 nan 8.150 nan 0.000 0.444 24 E N -0.899 119.299 120.200 -0.003 0.000 2.106 24 E HA -0.134 4.196 4.350 -0.033 0.000 0.192 24 E C 2.056 178.657 176.600 0.000 0.000 0.984 24 E CA 1.086 57.480 56.400 -0.009 0.000 0.806 24 E CB -0.671 29.007 29.700 -0.037 0.000 0.750 24 E HN 0.609 nan 8.360 nan 0.000 0.458 25 L N 0.921 122.143 121.223 -0.003 0.000 2.056 25 L HA 0.021 4.341 4.340 -0.033 0.000 0.207 25 L C 2.485 179.388 176.870 0.054 0.000 1.078 25 L CA 1.932 56.787 54.840 0.025 0.000 0.749 25 L CB -0.473 41.609 42.059 0.038 0.000 0.901 25 L HN 0.042 nan 8.230 nan 0.000 0.433 26 R N -1.314 119.224 120.500 0.064 0.000 2.081 26 R HA -0.158 4.163 4.340 -0.033 0.000 0.235 26 R C 1.938 178.274 176.300 0.060 0.000 1.131 26 R CA 2.025 58.169 56.100 0.074 0.000 0.960 26 R CB -0.336 30.019 30.300 0.092 0.000 0.856 26 R HN 0.416 nan 8.270 nan 0.000 0.436 27 T N -0.014 114.569 114.554 0.049 0.000 2.770 27 T HA -0.082 4.249 4.350 -0.033 0.000 0.263 27 T C 2.268 176.989 174.700 0.034 0.000 1.039 27 T CA 1.904 64.028 62.100 0.040 0.000 1.142 27 T CB -0.243 68.645 68.868 0.033 0.000 0.868 27 T HN 0.467 nan 8.240 nan 0.000 0.435 28 R N 1.264 121.782 120.500 0.031 0.000 2.075 28 R HA 0.237 4.557 4.340 -0.033 0.000 0.226 28 R C 1.244 177.567 176.300 0.038 0.000 1.114 28 R CA 1.018 57.135 56.100 0.029 0.000 0.972 28 R CB -0.397 29.916 30.300 0.022 0.000 0.869 28 R HN 0.498 nan 8.270 nan 0.000 0.437 29 E N -0.441 119.788 120.200 0.049 0.000 3.191 29 E HA 0.155 4.485 4.350 -0.033 0.000 0.303 29 E C -2.319 174.326 176.600 0.075 0.000 1.197 29 E CA -1.338 55.101 56.400 0.064 0.000 0.901 29 E CB 2.126 31.872 29.700 0.077 0.000 1.446 29 E HN 0.243 nan 8.360 nan 0.000 0.385 30 P HA -0.027 nan 4.420 nan 0.000 0.233 30 P C 0.418 177.752 177.300 0.057 0.000 1.167 30 P CA 0.617 63.753 63.100 0.060 0.000 0.770 30 P CB 0.728 32.456 31.700 0.045 0.000 0.837 31 I N 0.279 120.885 120.570 0.060 0.000 2.447 31 I HA 0.491 4.641 4.170 -0.033 0.000 0.287 31 I C -0.865 175.378 176.117 0.211 0.000 1.023 31 I CA -1.241 60.117 61.300 0.097 0.000 1.083 31 I CB 1.299 39.287 38.000 -0.021 0.000 1.245 31 I HN -0.195 nan 8.210 nan 0.000 0.434 32 R N 5.439 126.138 120.500 0.331 0.000 2.764 32 R HA 0.494 4.814 4.340 -0.033 0.000 0.270 32 R C -1.705 174.788 176.300 0.322 0.000 1.014 32 R CA -1.028 55.303 56.100 0.386 0.000 0.904 32 R CB 1.017 31.444 30.300 0.212 0.000 1.236 32 R HN 0.429 nan 8.270 nan 0.000 0.466 33 K N 1.345 121.803 120.400 0.097 0.000 2.249 33 K HA 0.471 4.771 4.320 -0.033 0.000 0.280 33 K C -0.551 175.966 176.600 -0.138 0.000 1.033 33 K CA -0.415 55.680 56.287 -0.320 0.000 0.946 33 K CB 1.014 33.212 32.500 -0.504 0.000 1.005 33 K HN 0.560 nan 8.250 nan 0.000 0.469 34 V N 0.433 120.244 119.914 -0.171 0.000 3.181 34 V HA 0.610 4.710 4.120 -0.033 0.000 0.308 34 V C -1.231 174.798 176.094 -0.108 0.000 1.214 34 V CA -1.271 60.985 62.300 -0.073 0.000 1.053 34 V CB 1.799 33.617 31.823 -0.009 0.000 1.069 34 V HN 0.856 nan 8.190 nan 0.000 0.441 35 R N 1.110 121.573 120.500 -0.062 0.000 2.445 35 R HA 0.678 4.998 4.340 -0.033 0.000 0.308 35 R C 0.119 176.388 176.300 -0.051 0.000 0.961 35 R CA 0.223 56.285 56.100 -0.063 0.000 0.862 35 R CB 1.810 32.082 30.300 -0.046 0.000 1.144 35 R HN 1.183 nan 8.270 nan 0.000 0.447 36 T N 0.972 115.490 114.554 -0.059 0.000 2.824 36 T HA 0.172 4.502 4.350 -0.033 0.000 0.277 36 T C 1.802 176.478 174.700 -0.040 0.000 0.975 36 T CA -0.638 61.430 62.100 -0.053 0.000 0.966 36 T CB 0.575 69.409 68.868 -0.057 0.000 1.054 36 T HN 0.676 nan 8.240 nan 0.000 0.533 37 I N -1.047 119.501 120.570 -0.036 0.000 2.567 37 I HA -0.039 4.111 4.170 -0.033 0.000 0.257 37 I C 2.228 178.329 176.117 -0.026 0.000 1.184 37 I CA 1.508 62.792 61.300 -0.025 0.000 1.451 37 I CB -1.207 36.781 38.000 -0.020 0.000 1.089 37 I HN 0.830 nan 8.210 nan 0.000 0.441 38 T N -1.965 112.569 114.554 -0.033 0.000 3.085 38 T HA 0.323 4.653 4.350 -0.033 0.000 0.263 38 T C 1.671 176.352 174.700 -0.031 0.000 1.127 38 T CA 0.652 62.732 62.100 -0.032 0.000 1.103 38 T CB 0.018 68.864 68.868 -0.036 0.000 0.921 38 T HN 0.766 nan 8.240 nan 0.000 0.510 39 G N 1.049 109.829 108.800 -0.033 0.000 2.194 39 G HA2 -0.035 3.906 3.960 -0.033 0.000 0.236 39 G HA3 -0.035 3.906 3.960 -0.033 0.000 0.236 39 G C 0.358 175.231 174.900 -0.045 0.000 0.987 39 G CA -0.096 44.983 45.100 -0.035 0.000 0.635 39 G HN 1.190 nan 8.290 nan 0.000 0.520 40 A N 0.309 123.100 122.820 -0.048 0.000 2.483 40 A HA 0.554 4.854 4.320 -0.033 0.000 0.238 40 A C 0.506 178.040 177.584 -0.083 0.000 1.070 40 A CA 0.513 52.514 52.037 -0.059 0.000 0.770 40 A CB 0.227 19.196 19.000 -0.052 0.000 1.008 40 A HN 0.533 nan 8.150 nan 0.000 0.497 41 E N -0.092 120.043 120.200 -0.109 0.000 2.313 41 E HA 0.554 4.884 4.350 -0.033 0.000 0.272 41 E C -0.073 176.405 176.600 -0.203 0.000 1.038 41 E CA -0.002 56.292 56.400 -0.177 0.000 0.863 41 E CB 1.457 31.025 29.700 -0.220 0.000 1.060 41 E HN 0.835 nan 8.360 nan 0.000 0.402 42 A N 2.129 124.784 122.820 -0.276 0.000 2.609 42 A HA 0.481 4.781 4.320 -0.033 0.000 0.291 42 A C -2.080 175.290 177.584 -0.357 0.000 1.096 42 A CA -0.834 51.058 52.037 -0.242 0.000 0.684 42 A CB 0.761 19.703 19.000 -0.097 0.000 1.282 42 A HN 0.610 nan 8.150 nan 0.000 0.412 43 W N 1.215 122.513 121.300 -0.005 0.000 2.335 43 W HA 0.544 5.198 4.660 -0.010 0.000 0.307 43 W C 0.029 176.529 176.519 -0.032 0.000 1.117 43 W CA -0.315 57.023 57.345 -0.010 0.000 1.228 43 W CB 1.413 30.866 29.460 -0.012 0.000 1.240 43 W HN 0.492 nan 8.180 nan 0.000 0.468 44 L N 5.767 127.111 121.223 0.201 0.000 2.264 44 L HA 0.534 4.855 4.340 -0.033 0.000 0.289 44 L C -0.833 176.105 176.870 0.113 0.000 1.044 44 L CA -0.564 54.339 54.840 0.105 0.000 0.807 44 L CB 0.912 43.017 42.059 0.077 0.000 1.192 44 L HN 0.148 nan 8.230 nan 0.000 0.425 45 V N 4.999 124.942 119.914 0.048 0.000 2.370 45 V HA 0.343 4.444 4.120 -0.033 0.000 0.283 45 V C 0.792 176.897 176.094 0.019 0.000 1.023 45 V CA -0.105 62.204 62.300 0.015 0.000 0.857 45 V CB 1.392 33.178 31.823 -0.063 0.000 0.985 45 V HN 0.933 nan 8.190 nan 0.000 0.443 46 S N 1.138 116.865 115.700 0.044 0.000 2.847 46 S HA 0.178 4.628 4.470 -0.033 0.000 0.254 46 S C 0.494 175.144 174.600 0.084 0.000 1.039 46 S CA 0.086 58.329 58.200 0.071 0.000 1.113 46 S CB 0.376 63.641 63.200 0.107 0.000 1.092 46 S HN 0.792 nan 8.310 nan 0.000 0.620 47 S N 0.334 116.071 115.700 0.062 0.000 2.608 47 S HA 0.546 4.996 4.470 -0.033 0.000 0.291 47 S C 0.518 175.166 174.600 0.079 0.000 1.146 47 S CA -0.681 57.573 58.200 0.091 0.000 1.043 47 S CB 0.871 64.116 63.200 0.075 0.000 1.037 47 S HN 0.225 nan 8.310 nan 0.000 0.520 48 Y N 2.585 122.891 120.300 0.010 0.000 2.114 48 Y HA -0.189 4.343 4.550 -0.031 0.000 0.282 48 Y C 2.499 178.352 175.900 -0.078 0.000 1.165 48 Y CA 2.500 60.566 58.100 -0.057 0.000 1.148 48 Y CB -0.886 37.493 38.460 -0.136 0.000 0.972 48 Y HN 0.898 nan 8.280 nan 0.000 0.504 49 A N -0.083 122.805 122.820 0.114 0.000 1.877 49 A HA -0.141 4.160 4.320 -0.033 0.000 0.216 49 A C 2.270 179.827 177.584 -0.044 0.000 1.186 49 A CA 1.859 53.931 52.037 0.057 0.000 0.620 49 A CB -1.025 18.022 19.000 0.079 0.000 0.822 49 A HN 0.540 nan 8.150 nan 0.000 0.443 50 L N -1.044 120.153 121.223 -0.045 0.000 2.131 50 L HA -0.162 4.159 4.340 -0.033 0.000 0.206 50 L C 2.686 179.477 176.870 -0.131 0.000 1.087 50 L CA 0.824 55.617 54.840 -0.077 0.000 0.767 50 L CB -0.742 41.282 42.059 -0.059 0.000 0.917 50 L HN 0.462 nan 8.230 nan 0.000 0.441 51 C N -0.212 119.000 119.300 -0.146 0.000 2.413 51 C HA -0.173 4.267 4.460 -0.033 0.000 0.276 51 C C 2.973 177.832 174.990 -0.218 0.000 1.236 51 C CA 1.522 60.430 59.018 -0.184 0.000 1.735 51 C CB -0.868 26.761 27.740 -0.184 0.000 2.031 51 C HN 0.523 nan 8.230 nan 0.000 0.474 52 T N -0.065 114.316 114.554 -0.290 0.000 2.777 52 T HA -0.237 4.094 4.350 -0.033 0.000 0.266 52 T C 1.870 176.493 174.700 -0.128 0.000 1.040 52 T CA 1.498 63.444 62.100 -0.257 0.000 1.141 52 T CB -0.414 68.254 68.868 -0.334 0.000 0.868 52 T HN 0.649 nan 8.240 nan 0.000 0.444 53 Q N 0.481 120.221 119.800 -0.100 0.000 2.112 53 Q HA -0.145 4.175 4.340 -0.033 0.000 0.206 53 Q C 2.307 178.301 176.000 -0.010 0.000 0.987 53 Q CA 1.531 57.313 55.803 -0.035 0.000 0.858 53 Q CB -0.202 28.522 28.738 -0.022 0.000 0.905 53 Q HN 0.381 nan 8.270 nan 0.000 0.420 54 V N 0.804 120.643 119.914 -0.124 0.000 2.379 54 V HA -0.232 3.868 4.120 -0.033 0.000 0.245 54 V C 2.315 178.391 176.094 -0.031 0.000 1.044 54 V CA 1.273 63.433 62.300 -0.232 0.000 1.036 54 V CB -0.402 31.102 31.823 -0.532 0.000 0.664 54 V HN 0.378 nan 8.190 nan 0.000 0.453 55 L N -0.326 120.867 121.223 -0.050 0.000 2.201 55 L HA -0.120 4.200 4.340 -0.033 0.000 0.212 55 L C 2.241 179.141 176.870 0.050 0.000 1.105 55 L CA 1.396 56.242 54.840 0.010 0.000 0.775 55 L CB -0.407 41.638 42.059 -0.024 0.000 0.913 55 L HN 0.403 nan 8.230 nan 0.000 0.440 56 E N -0.919 119.301 120.200 0.033 0.000 2.479 56 E HA -0.061 4.269 4.350 -0.033 0.000 0.193 56 E C -0.048 176.591 176.600 0.065 0.000 1.049 56 E CA -0.080 56.340 56.400 0.034 0.000 0.870 56 E CB 0.287 29.990 29.700 0.004 0.000 0.944 56 E HN 0.177 nan 8.360 nan 0.000 0.492 57 D N 0.431 120.912 120.400 0.135 0.000 2.460 57 D HA 0.119 4.740 4.640 -0.033 0.000 0.232 57 D C 0.566 176.960 176.300 0.156 0.000 1.079 57 D CA -0.335 53.754 54.000 0.148 0.000 0.864 57 D CB 0.582 41.513 40.800 0.217 0.000 1.048 57 D HN -0.158 nan 8.370 nan 0.000 0.523 58 R N 2.146 122.690 120.500 0.074 0.000 2.241 58 R HA -0.003 4.317 4.340 -0.033 0.000 0.224 58 R C 1.583 177.905 176.300 0.037 0.000 1.101 58 R CA 0.639 56.782 56.100 0.071 0.000 0.995 58 R CB 0.251 30.569 30.300 0.031 0.000 0.870 58 R HN 0.378 nan 8.270 nan 0.000 0.463 59 R N -0.318 120.151 120.500 -0.052 0.000 2.293 59 R HA -0.075 4.245 4.340 -0.033 0.000 0.219 59 R C -0.102 176.053 176.300 -0.242 0.000 1.091 59 R CA 0.637 56.633 56.100 -0.172 0.000 1.004 59 R CB -0.025 30.106 30.300 -0.282 0.000 0.865 59 R HN 0.018 nan 8.270 nan 0.000 0.469 60 F N 0.797 120.762 119.950 0.026 0.000 2.351 60 F HA 0.169 4.673 4.527 -0.038 0.000 0.362 60 F C 0.508 176.338 175.800 0.050 0.000 1.131 60 F CA -0.530 57.489 58.000 0.033 0.000 1.187 60 F CB 1.051 40.067 39.000 0.026 0.000 1.434 60 F HN -0.215 nan 8.300 nan 0.000 0.553 61 S N 4.493 120.297 115.700 0.173 0.000 2.513 61 S HA 0.232 4.682 4.470 -0.033 0.000 0.276 61 S C 1.264 175.924 174.600 0.100 0.000 1.254 61 S CA -0.718 57.561 58.200 0.131 0.000 1.053 61 S CB 0.724 63.969 63.200 0.076 0.000 0.958 61 S HN 0.834 nan 8.310 nan 0.000 0.491 62 M N 5.296 124.940 119.600 0.073 0.000 2.077 62 M HA -0.022 4.438 4.480 -0.033 0.000 0.261 62 M C 2.145 178.415 176.300 -0.049 0.000 1.070 62 M CA 1.681 56.937 55.300 -0.075 0.000 1.125 62 M CB -0.404 31.949 32.600 -0.411 0.000 1.339 62 M HN 0.813 nan 8.290 nan 0.000 0.409 63 K N 0.025 120.422 120.400 -0.005 0.000 2.074 63 K HA -0.208 4.092 4.320 -0.033 0.000 0.209 63 K C 1.490 178.089 176.600 -0.001 0.000 1.048 63 K CA 1.801 58.090 56.287 0.003 0.000 0.926 63 K CB -0.129 32.396 32.500 0.041 0.000 0.713 63 K HN 0.374 nan 8.250 nan 0.000 0.444 64 E N 0.191 120.399 120.200 0.014 0.000 2.418 64 E HA -0.088 4.243 4.350 -0.033 0.000 0.197 64 E C 1.867 178.471 176.600 0.005 0.000 1.026 64 E CA 1.328 57.735 56.400 0.012 0.000 0.862 64 E CB -0.220 29.492 29.700 0.021 0.000 0.799 64 E HN 0.601 nan 8.360 nan 0.000 0.518 65 T N -1.286 113.268 114.554 0.000 0.000 2.849 65 T HA -0.080 4.250 4.350 -0.033 0.000 0.270 65 T C 1.845 176.527 174.700 -0.029 0.000 1.066 65 T CA 1.224 63.318 62.100 -0.011 0.000 1.130 65 T CB -0.107 68.749 68.868 -0.022 0.000 0.864 65 T HN 0.107 nan 8.240 nan 0.000 0.481 66 A N 1.118 123.917 122.820 -0.036 0.000 2.238 66 A HA 0.704 5.004 4.320 -0.033 0.000 0.208 66 A C 1.458 179.020 177.584 -0.037 0.000 1.177 66 A CA 0.232 52.241 52.037 -0.047 0.000 0.804 66 A CB -0.825 18.140 19.000 -0.057 0.000 0.823 66 A HN 0.825 nan 8.150 nan 0.000 0.482 67 A N 0.432 123.238 122.820 -0.023 0.000 2.511 67 A HA 0.505 4.805 4.320 -0.033 0.000 0.242 67 A C 0.852 178.423 177.584 -0.021 0.000 1.069 67 A CA 0.230 52.257 52.037 -0.017 0.000 0.763 67 A CB -0.290 18.705 19.000 -0.008 0.000 1.001 67 A HN 1.341 nan 8.150 nan 0.000 0.498 68 A N 1.870 124.678 122.820 -0.021 0.000 2.511 68 A HA 0.494 4.794 4.320 -0.033 0.000 0.242 68 A C 1.659 179.233 177.584 -0.017 0.000 1.069 68 A CA 0.709 52.733 52.037 -0.022 0.000 0.763 68 A CB -0.609 18.379 19.000 -0.020 0.000 1.001 68 A HN 2.760 nan 8.150 nan 0.000 0.498 69 G N 0.672 109.461 108.800 -0.018 0.000 2.179 69 G HA2 0.111 4.051 3.960 -0.033 0.000 0.260 69 G HA3 0.111 4.051 3.960 -0.033 0.000 0.260 69 G C 0.681 175.574 174.900 -0.012 0.000 0.977 69 G CA 0.581 45.672 45.100 -0.014 0.000 0.641 69 G HN 2.210 nan 8.290 nan 0.000 0.533 70 A N 1.194 124.007 122.820 -0.012 0.000 2.425 70 A HA 0.607 4.907 4.320 -0.033 0.000 0.242 70 A C -0.981 176.595 177.584 -0.013 0.000 1.077 70 A CA -0.142 51.891 52.037 -0.007 0.000 0.781 70 A CB 0.099 19.096 19.000 -0.005 0.000 1.020 70 A HN 0.368 nan 8.150 nan 0.000 0.494 71 P HA 0.235 nan 4.420 nan 0.000 0.271 71 P C -0.853 176.434 177.300 -0.022 0.000 1.220 71 P CA 0.186 63.275 63.100 -0.019 0.000 0.768 71 P CB 0.539 32.227 31.700 -0.020 0.000 0.848 72 R N 2.200 122.682 120.500 -0.032 0.000 2.514 72 R HA 0.264 4.584 4.340 -0.033 0.000 0.301 72 R C 1.097 177.372 176.300 -0.042 0.000 0.962 72 R CA -0.971 55.107 56.100 -0.037 0.000 0.882 72 R CB 1.650 31.925 30.300 -0.043 0.000 1.143 72 R HN 0.311 nan 8.270 nan 0.000 0.452 73 L N 2.657 123.854 121.223 -0.043 0.000 1.994 73 L HA -0.102 4.218 4.340 -0.033 0.000 0.208 73 L C 0.282 177.121 176.870 -0.052 0.000 1.071 73 L CA 1.895 56.706 54.840 -0.048 0.000 0.745 73 L CB -0.270 41.761 42.059 -0.046 0.000 0.892 73 L HN 0.832 nan 8.230 nan 0.000 0.431 74 N N -2.329 116.336 118.700 -0.058 0.000 2.934 74 N HA 0.466 5.186 4.740 -0.033 0.000 0.253 74 N C -1.088 174.378 175.510 -0.072 0.000 1.466 74 N CA -0.434 52.578 53.050 -0.063 0.000 0.858 74 N CB 1.157 39.602 38.487 -0.070 0.000 1.459 74 N HN 0.111 nan 8.380 nan 0.000 0.532 75 A N 0.761 123.536 122.820 -0.075 0.000 2.425 75 A HA 0.358 4.659 4.320 -0.033 0.000 0.249 75 A C 0.475 177.990 177.584 -0.116 0.000 1.084 75 A CA -0.461 51.526 52.037 -0.084 0.000 0.781 75 A CB -0.122 18.833 19.000 -0.075 0.000 1.019 75 A HN 0.564 nan 8.150 nan 0.000 0.490 76 L N 1.691 122.839 121.223 -0.125 0.000 2.525 76 L HA 0.076 4.396 4.340 -0.033 0.000 0.278 76 L C 1.633 178.383 176.870 -0.200 0.000 1.218 76 L CA 0.664 55.403 54.840 -0.169 0.000 0.878 76 L CB 0.557 42.517 42.059 -0.164 0.000 1.127 76 L HN 0.977 nan 8.230 nan 0.000 0.492 77 T N -0.785 113.612 114.554 -0.261 0.000 3.085 77 T HA 0.313 4.643 4.350 -0.033 0.000 0.264 77 T C 0.062 174.509 174.700 -0.421 0.000 1.019 77 T CA -0.058 61.870 62.100 -0.287 0.000 0.910 77 T CB -0.016 68.675 68.868 -0.296 0.000 1.059 77 T HN 0.362 nan 8.240 nan 0.000 0.542 78 V N -3.068 116.542 119.914 -0.507 0.000 3.141 78 V HA 0.788 4.889 4.120 -0.033 0.000 0.312 78 V C -3.199 172.538 176.094 -0.595 0.000 1.157 78 V CA -3.310 58.489 62.300 -0.835 0.000 1.041 78 V CB 1.264 32.561 31.823 -0.877 0.000 1.071 78 V HN -0.184 nan 8.190 nan 0.000 0.441 79 P HA 0.195 nan 4.420 nan 0.000 0.265 79 P C -2.077 175.091 177.300 -0.221 0.000 1.187 79 P CA -0.845 62.066 63.100 -0.315 0.000 0.766 79 P CB 0.031 31.615 31.700 -0.193 0.000 0.820 80 P HA -0.227 nan 4.420 nan 0.000 0.217 80 P C 1.224 178.477 177.300 -0.078 0.000 1.148 80 P CA 1.590 64.625 63.100 -0.109 0.000 0.828 80 P CB -0.106 31.548 31.700 -0.077 0.000 0.783 81 E N 0.411 120.579 120.200 -0.054 0.000 2.204 81 E HA -0.088 4.242 4.350 -0.033 0.000 0.195 81 E C 1.823 178.416 176.600 -0.012 0.000 0.990 81 E CA 1.013 57.401 56.400 -0.020 0.000 0.821 81 E CB -1.442 28.260 29.700 0.004 0.000 0.750 81 E HN 0.125 nan 8.360 nan 0.000 0.477 82 V N 1.536 121.426 119.914 -0.039 0.000 2.809 82 V HA -0.165 3.935 4.120 -0.033 0.000 0.256 82 V C 2.614 178.686 176.094 -0.036 0.000 1.080 82 V CA 1.065 63.355 62.300 -0.017 0.000 1.102 82 V CB -0.253 31.529 31.823 -0.068 0.000 0.705 82 V HN 0.102 nan 8.190 nan 0.000 0.475 83 V N 0.667 120.536 119.914 -0.075 0.000 2.469 83 V HA -0.229 3.871 4.120 -0.033 0.000 0.251 83 V C 1.826 177.896 176.094 -0.040 0.000 1.064 83 V CA 2.164 64.420 62.300 -0.073 0.000 1.066 83 V CB -0.813 30.957 31.823 -0.087 0.000 0.667 83 V HN 0.651 nan 8.190 nan 0.000 0.461 84 N N 0.379 119.076 118.700 -0.004 0.000 2.389 84 N HA 0.011 4.731 4.740 -0.033 0.000 0.237 84 N C 1.177 176.730 175.510 0.073 0.000 1.148 84 N CA 0.077 53.150 53.050 0.038 0.000 0.854 84 N CB -0.509 38.003 38.487 0.041 0.000 1.115 84 N HN 0.401 nan 8.380 nan 0.000 0.492 85 N N 0.424 119.172 118.700 0.080 0.000 2.069 85 N HA -0.195 4.525 4.740 -0.033 0.000 0.191 85 N C 1.495 177.098 175.510 0.155 0.000 1.031 85 N CA 1.372 54.496 53.050 0.124 0.000 0.852 85 N CB -0.053 38.527 38.487 0.155 0.000 1.018 85 N HN 0.272 nan 8.380 nan 0.000 0.423 86 M N 0.111 119.818 119.600 0.177 0.000 2.117 86 M HA 0.104 4.564 4.480 -0.033 0.000 0.262 86 M C 1.929 178.321 176.300 0.154 0.000 1.065 86 M CA 1.737 57.159 55.300 0.204 0.000 1.114 86 M CB -1.187 31.559 32.600 0.242 0.000 1.361 86 M HN 0.218 nan 8.290 nan 0.000 0.408 87 G N 0.104 108.994 108.800 0.150 0.000 2.469 87 G HA2 -0.286 3.655 3.960 -0.033 0.000 0.219 87 G HA3 -0.286 3.655 3.960 -0.033 0.000 0.219 87 G C 1.453 176.400 174.900 0.079 0.000 1.150 87 G CA 1.222 46.386 45.100 0.107 0.000 0.763 87 G HN 0.510 nan 8.290 nan 0.000 0.561 88 N N 0.694 119.441 118.700 0.077 0.000 2.142 88 N HA -0.033 4.687 4.740 -0.033 0.000 0.186 88 N C 2.262 177.794 175.510 0.037 0.000 1.023 88 N CA 0.781 53.861 53.050 0.050 0.000 0.852 88 N CB -0.318 38.197 38.487 0.047 0.000 0.998 88 N HN 0.366 nan 8.380 nan 0.000 0.424 89 I N 1.354 121.960 120.570 0.059 0.000 2.118 89 I HA -0.307 3.843 4.170 -0.033 0.000 0.241 89 I C 2.369 178.517 176.117 0.051 0.000 1.070 89 I CA 1.401 62.729 61.300 0.046 0.000 1.327 89 I CB -0.431 37.623 38.000 0.092 0.000 1.034 89 I HN 0.077 nan 8.210 nan 0.000 0.405 90 A N 0.507 123.368 122.820 0.068 0.000 1.883 90 A HA -0.264 4.036 4.320 -0.033 0.000 0.217 90 A C 1.935 179.550 177.584 0.052 0.000 1.186 90 A CA 2.277 54.351 52.037 0.061 0.000 0.624 90 A CB -0.707 18.328 19.000 0.058 0.000 0.822 90 A HN 0.398 nan 8.150 nan 0.000 0.444 91 D N -0.035 120.391 120.400 0.044 0.000 2.218 91 D HA -0.013 4.607 4.640 -0.033 0.000 0.204 91 D C 1.829 178.151 176.300 0.037 0.000 0.976 91 D CA 1.362 55.383 54.000 0.035 0.000 0.853 91 D CB -0.299 40.519 40.800 0.029 0.000 0.939 91 D HN 0.460 nan 8.370 nan 0.000 0.481 92 A N -0.309 122.535 122.820 0.040 0.000 2.238 92 A HA 0.411 4.712 4.320 -0.033 0.000 0.208 92 A C 1.742 179.413 177.584 0.145 0.000 1.177 92 A CA 0.897 52.969 52.037 0.059 0.000 0.804 92 A CB -0.288 18.704 19.000 -0.012 0.000 0.823 92 A HN 0.220 nan 8.150 nan 0.000 0.482 93 G N -1.094 107.779 108.800 0.121 0.000 2.153 93 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.252 93 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.252 93 G C 0.562 175.623 174.900 0.268 0.000 0.994 93 G CA 0.549 45.749 45.100 0.166 0.000 0.698 93 G HN 0.518 nan 8.290 nan 0.000 0.521 94 L N -0.855 120.468 121.223 0.168 0.000 2.640 94 L HA 0.247 4.567 4.340 -0.033 0.000 0.230 94 L C 2.572 179.469 176.870 0.044 0.000 1.123 94 L CA 0.390 55.283 54.840 0.088 0.000 0.900 94 L CB 0.018 42.077 42.059 0.001 0.000 1.146 94 L HN 0.235 nan 8.230 nan 0.000 0.484 95 R N 1.309 121.847 120.500 0.065 0.000 2.083 95 R HA -0.177 4.144 4.340 -0.033 0.000 0.237 95 R C 2.019 178.347 176.300 0.047 0.000 1.137 95 R CA 1.829 57.964 56.100 0.058 0.000 0.951 95 R CB -0.119 30.222 30.300 0.068 0.000 0.851 95 R HN 0.128 nan 8.270 nan 0.000 0.434 96 K N -0.591 119.841 120.400 0.052 0.000 2.057 96 K HA 0.024 4.324 4.320 -0.033 0.000 0.206 96 K C 2.031 178.645 176.600 0.024 0.000 1.050 96 K CA 1.291 57.604 56.287 0.043 0.000 0.935 96 K CB -0.160 32.370 32.500 0.050 0.000 0.715 96 K HN 0.294 nan 8.250 nan 0.000 0.439 97 A N 0.720 123.550 122.820 0.016 0.000 1.873 97 A HA -0.118 4.183 4.320 -0.033 0.000 0.215 97 A C 2.302 179.857 177.584 -0.048 0.000 1.186 97 A CA 1.362 53.388 52.037 -0.017 0.000 0.616 97 A CB -0.655 18.321 19.000 -0.041 0.000 0.823 97 A HN 0.069 nan 8.150 nan 0.000 0.442 98 V N 0.098 119.968 119.914 -0.073 0.000 2.295 98 V HA -0.337 3.763 4.120 -0.033 0.000 0.246 98 V C 2.677 178.717 176.094 -0.089 0.000 1.049 98 V CA 2.351 64.555 62.300 -0.161 0.000 1.024 98 V CB -0.719 30.941 31.823 -0.271 0.000 0.648 98 V HN 0.574 nan 8.190 nan 0.000 0.447 99 M N -0.527 119.068 119.600 -0.008 0.000 2.159 99 M HA -0.198 4.262 4.480 -0.033 0.000 0.263 99 M C 2.341 178.660 176.300 0.032 0.000 1.063 99 M CA 1.830 57.158 55.300 0.046 0.000 1.110 99 M CB -0.519 32.125 32.600 0.073 0.000 1.374 99 M HN 0.265 nan 8.290 nan 0.000 0.411 100 K N 0.933 121.341 120.400 0.014 0.000 2.057 100 K HA -0.122 4.178 4.320 -0.033 0.000 0.207 100 K C 1.883 178.483 176.600 -0.000 0.000 1.049 100 K CA 1.520 57.813 56.287 0.010 0.000 0.931 100 K CB -0.096 32.407 32.500 0.005 0.000 0.714 100 K HN 0.269 nan 8.250 nan 0.000 0.440 101 A N 1.503 124.312 122.820 -0.019 0.000 2.125 101 A HA -0.050 4.251 4.320 -0.033 0.000 0.219 101 A C 1.735 179.314 177.584 -0.009 0.000 1.156 101 A CA 1.199 53.221 52.037 -0.026 0.000 0.671 101 A CB -0.612 18.357 19.000 -0.051 0.000 0.794 101 A HN 0.583 nan 8.150 nan 0.000 0.459 102 I N -2.089 118.490 120.570 0.015 0.000 3.816 102 I HA 0.220 4.370 4.170 -0.033 0.000 0.334 102 I C 0.284 176.427 176.117 0.043 0.000 1.551 102 I CA -0.161 61.167 61.300 0.047 0.000 1.153 102 I CB -0.221 37.857 38.000 0.130 0.000 1.197 102 I HN 0.070 nan 8.210 nan 0.000 0.439 103 T N -0.838 113.733 114.554 0.028 0.000 2.910 103 T HA 0.367 4.697 4.350 -0.033 0.000 0.293 103 T C -1.418 173.295 174.700 0.020 0.000 1.015 103 T CA -1.515 60.602 62.100 0.029 0.000 1.094 103 T CB 1.006 69.890 68.868 0.027 0.000 0.968 103 T HN 0.090 nan 8.240 nan 0.000 0.521 104 P HA 0.155 nan 4.420 nan 0.000 0.245 104 P C 0.965 178.284 177.300 0.031 0.000 1.212 104 P CA 0.304 63.423 63.100 0.032 0.000 0.774 104 P CB -0.307 31.421 31.700 0.047 0.000 0.999 105 K N -0.036 120.379 120.400 0.025 0.000 2.426 105 K HA 0.402 4.703 4.320 -0.033 0.000 0.193 105 K C 1.267 177.877 176.600 0.016 0.000 1.028 105 K CA 0.571 56.872 56.287 0.023 0.000 1.047 105 K CB -0.934 31.580 32.500 0.022 0.000 0.821 105 K HN 0.333 nan 8.250 nan 0.000 0.513 106 A N 2.534 125.360 122.820 0.010 0.000 2.565 106 A HA 0.412 4.712 4.320 -0.033 0.000 0.237 106 A C -2.230 175.358 177.584 0.007 0.000 1.053 106 A CA -0.851 51.187 52.037 0.001 0.000 0.755 106 A CB -0.427 18.566 19.000 -0.012 0.000 0.980 106 A HN 0.323 nan 8.150 nan 0.000 0.506 107 P HA 0.235 nan 4.420 nan 0.000 0.262 107 P C 1.125 178.433 177.300 0.013 0.000 1.182 107 P CA 1.769 64.876 63.100 0.010 0.000 0.761 107 P CB 0.532 32.235 31.700 0.006 0.000 0.795 108 G N 2.097 110.915 108.800 0.030 0.000 2.225 108 G HA2 -0.340 3.600 3.960 -0.033 0.000 0.254 108 G HA3 -0.340 3.600 3.960 -0.033 0.000 0.254 108 G C 0.702 175.652 174.900 0.084 0.000 0.988 108 G CA 0.345 45.475 45.100 0.051 0.000 0.625 108 G HN 0.550 nan 8.290 nan 0.000 0.527 109 L N 1.151 122.410 121.223 0.061 0.000 2.005 109 L HA 0.217 4.537 4.340 -0.033 0.000 0.207 109 L C 2.594 179.555 176.870 0.151 0.000 1.072 109 L CA 2.936 57.826 54.840 0.084 0.000 0.744 109 L CB -0.596 41.482 42.059 0.033 0.000 0.895 109 L HN 0.436 nan 8.230 nan 0.000 0.433 110 E N -0.886 119.374 120.200 0.099 0.000 2.160 110 E HA -0.304 4.027 4.350 -0.033 0.000 0.195 110 E C 2.081 178.733 176.600 0.087 0.000 0.991 110 E CA 1.334 57.787 56.400 0.088 0.000 0.810 110 E CB -0.085 29.651 29.700 0.060 0.000 0.742 110 E HN 0.498 nan 8.360 nan 0.000 0.466 111 Q N 0.378 120.235 119.800 0.095 0.000 2.137 111 Q HA -0.114 4.206 4.340 -0.033 0.000 0.198 111 Q C 1.752 177.811 176.000 0.097 0.000 0.960 111 Q CA 0.967 56.817 55.803 0.077 0.000 0.847 111 Q CB -0.411 28.369 28.738 0.069 0.000 0.915 111 Q HN 0.304 nan 8.270 nan 0.000 0.448 112 F N -0.159 119.796 119.950 0.009 0.000 2.134 112 F HA -0.152 4.355 4.527 -0.033 0.000 0.299 112 F C 1.622 177.428 175.800 0.010 0.000 1.097 112 F CA 1.216 59.222 58.000 0.010 0.000 1.264 112 F CB -0.149 38.857 39.000 0.011 0.000 1.001 112 F HN 0.123 nan 8.300 nan 0.000 0.479 113 L N 0.034 121.315 121.223 0.096 0.000 2.017 113 L HA -0.241 4.079 4.340 -0.033 0.000 0.208 113 L C 2.789 179.595 176.870 -0.107 0.000 1.073 113 L CA 1.800 56.632 54.840 -0.013 0.000 0.745 113 L CB -0.515 41.592 42.059 0.080 0.000 0.894 113 L HN 0.133 nan 8.230 nan 0.000 0.432 114 R N -0.140 120.329 120.500 -0.053 0.000 2.066 114 R HA -0.176 4.144 4.340 -0.033 0.000 0.232 114 R C 1.908 178.159 176.300 -0.081 0.000 1.131 114 R CA 1.843 57.915 56.100 -0.047 0.000 0.955 114 R CB -0.090 30.202 30.300 -0.014 0.000 0.851 114 R HN 0.328 nan 8.270 nan 0.000 0.432 115 D N -0.619 119.713 120.400 -0.112 0.000 2.144 115 D HA -0.129 4.492 4.640 -0.033 0.000 0.199 115 D C 1.728 177.915 176.300 -0.188 0.000 0.984 115 D CA 1.713 55.635 54.000 -0.130 0.000 0.834 115 D CB -0.363 40.361 40.800 -0.125 0.000 0.955 115 D HN 0.266 nan 8.370 nan 0.000 0.465 116 T N 0.641 114.998 114.554 -0.329 0.000 2.737 116 T HA -0.064 4.266 4.350 -0.033 0.000 0.265 116 T C 2.044 176.652 174.700 -0.153 0.000 1.038 116 T CA 1.444 63.342 62.100 -0.337 0.000 1.144 116 T CB -0.351 68.175 68.868 -0.570 0.000 0.866 116 T HN 0.186 nan 8.240 nan 0.000 0.434 117 A N 2.873 125.628 122.820 -0.107 0.000 1.859 117 A HA -0.235 4.066 4.320 -0.033 0.000 0.217 117 A C 2.251 179.886 177.584 0.086 0.000 1.198 117 A CA 1.877 53.953 52.037 0.065 0.000 0.629 117 A CB -0.877 18.164 19.000 0.069 0.000 0.830 117 A HN 0.417 nan 8.150 nan 0.000 0.446 118 N N -0.090 118.605 118.700 -0.008 0.000 2.094 118 N HA -0.144 4.576 4.740 -0.033 0.000 0.191 118 N C 2.057 177.536 175.510 -0.052 0.000 1.023 118 N CA 1.633 54.658 53.050 -0.041 0.000 0.857 118 N CB -0.636 37.823 38.487 -0.048 0.000 1.013 118 N HN 0.501 nan 8.380 nan 0.000 0.426 119 S N 0.574 116.242 115.700 -0.054 0.000 2.368 119 S HA 0.042 4.492 4.470 -0.033 0.000 0.225 119 S C 2.055 176.633 174.600 -0.036 0.000 1.030 119 S CA 0.550 58.719 58.200 -0.051 0.000 0.999 119 S CB -0.186 62.977 63.200 -0.062 0.000 0.844 119 S HN 0.205 nan 8.310 nan 0.000 0.459 120 L N 0.867 122.088 121.223 -0.004 0.000 2.017 120 L HA -0.108 4.213 4.340 -0.033 0.000 0.208 120 L C 2.441 179.299 176.870 -0.021 0.000 1.073 120 L CA 1.208 56.073 54.840 0.041 0.000 0.745 120 L CB -0.553 41.614 42.059 0.179 0.000 0.894 120 L HN 0.334 nan 8.230 nan 0.000 0.432 121 L N -0.640 120.535 121.223 -0.080 0.000 2.046 121 L HA -0.225 4.096 4.340 -0.033 0.000 0.208 121 L C 2.306 179.033 176.870 -0.239 0.000 1.077 121 L CA 1.073 55.750 54.840 -0.271 0.000 0.747 121 L CB -0.667 41.187 42.059 -0.342 0.000 0.896 121 L HN 0.272 nan 8.230 nan 0.000 0.432 122 D N 0.041 120.352 120.400 -0.148 0.000 2.123 122 D HA -0.175 4.445 4.640 -0.033 0.000 0.196 122 D C 1.936 178.186 176.300 -0.084 0.000 0.992 122 D CA 1.154 55.088 54.000 -0.110 0.000 0.833 122 D CB -0.395 40.363 40.800 -0.069 0.000 0.954 122 D HN 0.259 nan 8.370 nan 0.000 0.455 123 N N 0.366 119.026 118.700 -0.066 0.000 2.166 123 N HA -0.084 4.636 4.740 -0.033 0.000 0.186 123 N C 2.030 177.519 175.510 -0.035 0.000 1.019 123 N CA 0.386 53.413 53.050 -0.037 0.000 0.856 123 N CB -0.375 38.098 38.487 -0.022 0.000 0.993 123 N HN 0.273 nan 8.380 nan 0.000 0.426 124 L N 0.219 121.388 121.223 -0.091 0.000 2.056 124 L HA -0.039 4.281 4.340 -0.033 0.000 0.207 124 L C 2.080 178.938 176.870 -0.019 0.000 1.078 124 L CA 0.747 55.535 54.840 -0.088 0.000 0.749 124 L CB -0.347 41.560 42.059 -0.254 0.000 0.901 124 L HN 0.101 nan 8.230 nan 0.000 0.433 125 I N -0.380 120.106 120.570 -0.141 0.000 2.179 125 I HA -0.291 3.859 4.170 -0.033 0.000 0.242 125 I C 2.551 178.746 176.117 0.130 0.000 1.088 125 I CA 1.625 62.934 61.300 0.014 0.000 1.357 125 I CB -0.475 37.451 38.000 -0.123 0.000 1.051 125 I HN 0.247 nan 8.210 nan 0.000 0.409 126 T N -0.148 114.434 114.554 0.048 0.000 2.684 126 T HA -0.195 4.136 4.350 -0.033 0.000 0.267 126 T C 1.951 176.693 174.700 0.069 0.000 1.036 126 T CA 1.659 63.789 62.100 0.050 0.000 1.148 126 T CB -0.243 68.636 68.868 0.019 0.000 0.863 126 T HN 0.286 nan 8.240 nan 0.000 0.436 127 E N -0.077 120.170 120.200 0.078 0.000 2.204 127 E HA 0.288 4.618 4.350 -0.033 0.000 0.194 127 E C 1.091 177.753 176.600 0.104 0.000 0.989 127 E CA 0.360 56.806 56.400 0.078 0.000 0.824 127 E CB -0.706 29.035 29.700 0.070 0.000 0.756 127 E HN 0.833 nan 8.360 nan 0.000 0.477 128 G N -0.263 108.653 108.800 0.192 0.000 2.721 128 G HA2 0.085 4.026 3.960 -0.033 0.000 0.686 128 G HA3 0.085 4.026 3.960 -0.033 0.000 0.686 128 G C 0.053 175.000 174.900 0.078 0.000 1.236 128 G CA -0.659 44.530 45.100 0.148 0.000 0.786 128 G HN 0.824 nan 8.290 nan 0.000 0.616 129 A N 3.184 125.799 122.820 -0.341 0.000 2.483 129 A HA 0.678 4.979 4.320 -0.033 0.000 0.238 129 A C -0.458 176.986 177.584 -0.233 0.000 1.070 129 A CA 0.286 51.974 52.037 -0.582 0.000 0.770 129 A CB -0.202 18.126 19.000 -1.120 0.000 1.008 129 A HN 1.115 nan 8.150 nan 0.000 0.497 130 P HA 0.600 nan 4.420 nan 0.000 0.279 130 P C -0.754 176.601 177.300 0.091 0.000 1.252 130 P CA -0.205 62.854 63.100 -0.068 0.000 0.811 130 P CB 1.523 33.194 31.700 -0.048 0.000 1.035 131 A N 0.684 123.634 122.820 0.216 0.000 2.413 131 A HA 0.478 4.778 4.320 -0.033 0.000 0.307 131 A C -0.893 176.758 177.584 0.111 0.000 1.087 131 A CA -0.486 51.675 52.037 0.207 0.000 0.750 131 A CB 1.066 20.235 19.000 0.282 0.000 1.296 131 A HN 0.514 nan 8.150 nan 0.000 0.423 132 D N 2.178 122.617 120.400 0.066 0.000 2.428 132 D HA 0.297 4.917 4.640 -0.033 0.000 0.221 132 D C 0.655 176.986 176.300 0.051 0.000 1.123 132 D CA -0.224 53.799 54.000 0.038 0.000 0.869 132 D CB 0.502 41.313 40.800 0.018 0.000 1.032 132 D HN 0.399 nan 8.370 nan 0.000 0.506 133 L N 3.169 124.425 121.223 0.055 0.000 2.465 133 L HA -0.009 4.312 4.340 -0.033 0.000 0.224 133 L C 2.267 179.214 176.870 0.128 0.000 1.145 133 L CA 0.414 55.318 54.840 0.108 0.000 0.834 133 L CB -0.037 42.072 42.059 0.083 0.000 0.944 133 L HN 0.388 nan 8.230 nan 0.000 0.451 134 R N 0.309 120.839 120.500 0.050 0.000 2.048 134 R HA -0.043 4.277 4.340 -0.033 0.000 0.221 134 R C 1.956 178.262 176.300 0.011 0.000 1.174 134 R CA 0.895 57.010 56.100 0.025 0.000 0.971 134 R CB 0.018 30.311 30.300 -0.012 0.000 0.863 134 R HN 0.275 nan 8.270 nan 0.000 0.439 135 N N 0.622 119.326 118.700 0.005 0.000 2.381 135 N HA -0.101 4.619 4.740 -0.033 0.000 0.182 135 N C -0.043 175.449 175.510 -0.030 0.000 1.025 135 N CA 1.066 54.108 53.050 -0.013 0.000 0.888 135 N CB 0.135 38.626 38.487 0.006 0.000 0.965 135 N HN 0.329 nan 8.380 nan 0.000 0.438 136 D N -1.581 118.829 120.400 0.017 0.000 2.513 136 D HA 0.165 4.785 4.640 -0.033 0.000 0.222 136 D C 0.385 176.755 176.300 0.117 0.000 1.210 136 D CA -0.142 53.878 54.000 0.032 0.000 0.825 136 D CB 0.404 41.224 40.800 0.033 0.000 1.037 136 D HN 0.184 nan 8.370 nan 0.000 0.506 137 F N 0.375 120.279 119.950 -0.077 0.000 1.835 137 F HA 0.294 4.801 4.527 -0.033 0.000 0.231 137 F C 1.858 177.622 175.800 -0.059 0.000 1.216 137 F CA 0.292 58.243 58.000 -0.081 0.000 1.310 137 F CB -0.121 38.824 39.000 -0.092 0.000 1.827 137 F HN -0.137 nan 8.300 nan 0.000 0.352 138 A N 0.422 123.117 122.820 -0.209 0.000 1.883 138 A HA -0.158 4.142 4.320 -0.033 0.000 0.217 138 A C 1.633 179.126 177.584 -0.151 0.000 1.186 138 A CA 2.433 54.302 52.037 -0.281 0.000 0.624 138 A CB -0.995 17.973 19.000 -0.054 0.000 0.822 138 A HN 0.553 nan 8.150 nan 0.000 0.444 139 D N -0.739 119.585 120.400 -0.126 0.000 2.103 139 D HA -0.034 4.586 4.640 -0.033 0.000 0.199 139 D C -0.473 175.658 176.300 -0.282 0.000 0.978 139 D CA 1.276 55.170 54.000 -0.176 0.000 0.829 139 D CB -1.494 39.175 40.800 -0.217 0.000 0.981 139 D HN 0.279 nan 8.370 nan 0.000 0.464 140 P HA -0.111 nan 4.420 nan 0.000 0.218 140 P C 1.656 178.881 177.300 -0.125 0.000 1.148 140 P CA 0.667 63.640 63.100 -0.211 0.000 0.822 140 P CB 0.081 31.691 31.700 -0.151 0.000 0.784 141 L N -0.309 120.820 121.223 -0.156 0.000 2.027 141 L HA -0.028 4.292 4.340 -0.033 0.000 0.206 141 L C 2.314 179.264 176.870 0.134 0.000 1.074 141 L CA 1.910 56.696 54.840 -0.090 0.000 0.745 141 L CB -1.532 40.327 42.059 -0.332 0.000 0.898 141 L HN -0.122 nan 8.230 nan 0.000 0.433 142 A N -1.497 121.422 122.820 0.165 0.000 1.917 142 A HA -0.250 4.050 4.320 -0.033 0.000 0.219 142 A C 2.282 179.917 177.584 0.085 0.000 1.182 142 A CA 2.552 54.589 52.037 -0.001 0.000 0.633 142 A CB -1.263 17.643 19.000 -0.156 0.000 0.819 142 A HN 0.518 nan 8.150 nan 0.000 0.448 143 T N 0.009 114.571 114.554 0.013 0.000 2.737 143 T HA 0.054 4.384 4.350 -0.033 0.000 0.265 143 T C 2.283 177.105 174.700 0.203 0.000 1.038 143 T CA 1.551 63.698 62.100 0.078 0.000 1.144 143 T CB -0.504 68.373 68.868 0.015 0.000 0.866 143 T HN 0.612 nan 8.240 nan 0.000 0.434 144 A N 1.491 124.414 122.820 0.172 0.000 1.908 144 A HA -0.063 4.237 4.320 -0.033 0.000 0.218 144 A C 2.254 180.063 177.584 0.375 0.000 1.181 144 A CA 1.510 53.715 52.037 0.281 0.000 0.627 144 A CB -0.882 18.249 19.000 0.218 0.000 0.818 144 A HN 0.415 nan 8.150 nan 0.000 0.445 145 L N -0.735 120.668 121.223 0.300 0.000 2.017 145 L HA -0.174 4.146 4.340 -0.033 0.000 0.208 145 L C 2.202 179.064 176.870 -0.014 0.000 1.073 145 L CA 2.644 57.599 54.840 0.192 0.000 0.745 145 L CB -0.926 41.187 42.059 0.090 0.000 0.894 145 L HN 0.530 nan 8.230 nan 0.000 0.432 146 H N -1.967 117.143 119.070 0.067 0.000 2.428 146 H HA -0.059 4.478 4.556 -0.032 0.000 0.296 146 H C 2.347 177.808 175.328 0.221 0.000 1.062 146 H CA 1.559 57.651 56.048 0.073 0.000 1.350 146 H CB -0.578 29.089 29.762 -0.158 0.000 1.403 146 H HN 0.403 nan 8.280 nan 0.000 0.533 147 C N 0.550 120.062 119.300 0.354 0.000 2.413 147 C HA -0.155 4.286 4.460 -0.033 0.000 0.276 147 C C 2.652 177.688 174.990 0.078 0.000 1.236 147 C CA 1.350 60.520 59.018 0.255 0.000 1.735 147 C CB -0.472 27.403 27.740 0.226 0.000 2.031 147 C HN 0.493 nan 8.230 nan 0.000 0.474 148 K N 0.988 121.354 120.400 -0.058 0.000 2.057 148 K HA -0.090 4.210 4.320 -0.033 0.000 0.207 148 K C 1.735 178.244 176.600 -0.152 0.000 1.049 148 K CA 1.471 57.595 56.287 -0.271 0.000 0.931 148 K CB -0.482 31.567 32.500 -0.752 0.000 0.714 148 K HN 0.294 nan 8.250 nan 0.000 0.440 149 V N 0.610 120.471 119.914 -0.089 0.000 2.427 149 V HA -0.177 3.923 4.120 -0.033 0.000 0.248 149 V C 1.975 178.075 176.094 0.010 0.000 1.051 149 V CA 1.361 63.629 62.300 -0.054 0.000 1.048 149 V CB -0.341 31.430 31.823 -0.087 0.000 0.666 149 V HN 0.231 nan 8.190 nan 0.000 0.456 150 L N 0.347 121.615 121.223 0.076 0.000 2.395 150 L HA 0.265 4.585 4.340 -0.033 0.000 0.218 150 L C 1.789 178.683 176.870 0.040 0.000 1.130 150 L CA 1.555 56.455 54.840 0.100 0.000 0.826 150 L CB -0.687 41.494 42.059 0.203 0.000 0.941 150 L HN 0.490 nan 8.230 nan 0.000 0.451 151 G N 0.186 108.991 108.800 0.008 0.000 2.147 151 G HA2 -0.265 3.675 3.960 -0.033 0.000 0.244 151 G HA3 -0.265 3.675 3.960 -0.033 0.000 0.244 151 G C 0.390 175.292 174.900 0.002 0.000 1.005 151 G CA 0.464 45.553 45.100 -0.019 0.000 0.713 151 G HN 0.451 nan 8.290 nan 0.000 0.515 152 I N -2.578 118.019 120.570 0.046 0.000 2.707 152 I HA 0.790 4.941 4.170 -0.033 0.000 0.309 152 I C -2.218 173.947 176.117 0.080 0.000 1.001 152 I CA -3.293 58.053 61.300 0.077 0.000 1.129 152 I CB 1.560 39.658 38.000 0.163 0.000 1.308 152 I HN -0.150 nan 8.210 nan 0.000 0.466 153 P HA 0.065 nan 4.420 nan 0.000 0.266 153 P C 0.022 177.377 177.300 0.093 0.000 1.195 153 P CA -0.144 63.003 63.100 0.078 0.000 0.768 153 P CB 0.526 32.273 31.700 0.078 0.000 0.838 154 Q N 2.398 122.254 119.800 0.093 0.000 2.124 154 Q HA -0.206 4.114 4.340 -0.033 0.000 0.202 154 Q C 1.690 177.745 176.000 0.092 0.000 0.977 154 Q CA 1.768 57.642 55.803 0.117 0.000 0.850 154 Q CB -0.291 28.531 28.738 0.141 0.000 0.901 154 Q HN 0.712 nan 8.270 nan 0.000 0.429 155 E N 0.303 120.545 120.200 0.070 0.000 2.338 155 E HA -0.163 4.167 4.350 -0.033 0.000 0.197 155 E C 0.481 177.098 176.600 0.029 0.000 1.007 155 E CA 1.071 57.501 56.400 0.050 0.000 0.849 155 E CB 0.027 29.754 29.700 0.044 0.000 0.774 155 E HN 0.155 nan 8.360 nan 0.000 0.506 156 D N 0.803 121.217 120.400 0.022 0.000 2.348 156 D HA 0.022 4.642 4.640 -0.033 0.000 0.211 156 D C 1.819 178.035 176.300 -0.140 0.000 0.998 156 D CA 0.875 54.831 54.000 -0.073 0.000 0.873 156 D CB 0.023 40.800 40.800 -0.039 0.000 0.925 156 D HN 0.380 nan 8.370 nan 0.000 0.524 157 G N 2.068 110.866 108.800 -0.003 0.000 2.433 157 G HA2 -0.189 3.751 3.960 -0.033 0.000 0.216 157 G HA3 -0.189 3.751 3.960 -0.033 0.000 0.216 157 G C -0.663 174.326 174.900 0.148 0.000 1.186 157 G CA 0.378 45.542 45.100 0.108 0.000 0.779 157 G HN 0.279 nan 8.290 nan 0.000 0.543 158 P HA -0.110 nan 4.420 nan 0.000 0.215 158 P C 2.215 179.603 177.300 0.147 0.000 1.157 158 P CA 2.499 65.687 63.100 0.147 0.000 0.868 158 P CB -0.161 31.585 31.700 0.076 0.000 0.788 159 K N -0.479 119.935 120.400 0.023 0.000 2.097 159 K HA -0.049 4.251 4.320 -0.033 0.000 0.205 159 K C 2.195 178.758 176.600 -0.062 0.000 1.050 159 K CA 1.170 57.443 56.287 -0.024 0.000 0.938 159 K CB -2.055 30.395 32.500 -0.085 0.000 0.718 159 K HN 0.152 nan 8.250 nan 0.000 0.442 160 L N -0.506 120.611 121.223 -0.176 0.000 2.042 160 L HA 0.001 4.321 4.340 -0.033 0.000 0.210 160 L C 2.667 179.615 176.870 0.129 0.000 1.076 160 L CA 2.051 56.747 54.840 -0.240 0.000 0.749 160 L CB -0.704 40.861 42.059 -0.824 0.000 0.893 160 L HN 0.260 nan 8.230 nan 0.000 0.432 161 F N 1.427 121.497 119.950 0.200 0.000 2.120 161 F HA -0.310 4.199 4.527 -0.031 0.000 0.300 161 F C 2.791 178.685 175.800 0.157 0.000 1.095 161 F CA 2.200 60.361 58.000 0.267 0.000 1.249 161 F CB -0.491 38.624 39.000 0.192 0.000 0.995 161 F HN -0.053 nan 8.300 nan 0.000 0.480 162 R N 0.029 120.524 120.500 -0.010 0.000 2.235 162 R HA 0.013 4.333 4.340 -0.033 0.000 0.213 162 R C 2.123 178.365 176.300 -0.096 0.000 1.059 162 R CA 1.359 57.403 56.100 -0.093 0.000 0.997 162 R CB -1.878 28.449 30.300 0.045 0.000 0.884 162 R HN 0.447 nan 8.270 nan 0.000 0.462 163 S N 1.069 116.743 115.700 -0.044 0.000 2.423 163 S HA 0.001 4.451 4.470 -0.033 0.000 0.231 163 S C 1.929 176.549 174.600 0.033 0.000 1.014 163 S CA 1.193 59.399 58.200 0.010 0.000 0.965 163 S CB -0.176 63.055 63.200 0.052 0.000 0.785 163 S HN 0.535 nan 8.310 nan 0.000 0.495 164 L N 1.816 123.021 121.223 -0.029 0.000 2.217 164 L HA -0.055 4.265 4.340 -0.033 0.000 0.211 164 L C 2.619 179.633 176.870 0.239 0.000 1.107 164 L CA 1.173 56.086 54.840 0.121 0.000 0.783 164 L CB -0.848 41.200 42.059 -0.018 0.000 0.919 164 L HN 0.412 nan 8.230 nan 0.000 0.442 165 S N -0.206 115.523 115.700 0.048 0.000 2.442 165 S HA -0.095 4.355 4.470 -0.033 0.000 0.236 165 S C 1.724 176.476 174.600 0.252 0.000 1.007 165 S CA 0.903 59.148 58.200 0.075 0.000 0.965 165 S CB -0.314 62.822 63.200 -0.107 0.000 0.773 165 S HN 0.437 nan 8.310 nan 0.000 0.504 166 I N 0.940 121.617 120.570 0.178 0.000 2.947 166 I HA 0.213 4.363 4.170 -0.033 0.000 0.263 166 I C 2.906 179.076 176.117 0.087 0.000 1.130 166 I CA 0.578 61.957 61.300 0.132 0.000 1.448 166 I CB -0.558 37.478 38.000 0.061 0.000 1.222 166 I HN 0.337 nan 8.210 nan 0.000 0.453 167 A N 0.996 123.852 122.820 0.060 0.000 1.948 167 A HA -0.194 4.106 4.320 -0.033 0.000 0.220 167 A C 1.637 178.951 177.584 -0.451 0.000 1.177 167 A CA 1.787 53.748 52.037 -0.127 0.000 0.636 167 A CB -0.854 18.119 19.000 -0.046 0.000 0.815 167 A HN 0.437 nan 8.150 nan 0.000 0.449 168 F N -0.748 119.114 119.950 -0.147 0.000 2.668 168 F HA 0.371 4.880 4.527 -0.031 0.000 0.297 168 F C 0.776 176.119 175.800 -0.761 0.000 1.124 168 F CA -0.282 57.411 58.000 -0.513 0.000 1.353 168 F CB -0.245 38.323 39.000 -0.719 0.000 0.992 168 F HN 0.039 nan 8.300 nan 0.000 0.524 169 M N 0.043 119.560 119.600 -0.138 0.000 2.252 169 M HA 0.014 4.474 4.480 -0.033 0.000 0.333 169 M C 0.687 176.922 176.300 -0.109 0.000 1.111 169 M CA 0.430 55.745 55.300 0.025 0.000 1.140 169 M CB 0.664 33.326 32.600 0.104 0.000 1.538 169 M HN -0.078 nan 8.290 nan 0.000 0.448 170 S N 1.980 117.656 115.700 -0.039 0.000 2.505 170 S HA 0.372 4.822 4.470 -0.033 0.000 0.280 170 S C -0.749 173.841 174.600 -0.018 0.000 1.197 170 S CA -0.491 57.677 58.200 -0.054 0.000 1.138 170 S CB 0.425 63.595 63.200 -0.051 0.000 1.010 170 S HN 0.661 nan 8.310 nan 0.000 0.480 171 S N 3.173 118.852 115.700 -0.034 0.000 2.532 171 S HA 0.710 5.160 4.470 -0.033 0.000 0.301 171 S C 1.023 175.604 174.600 -0.032 0.000 1.083 171 S CA -0.229 57.958 58.200 -0.022 0.000 1.025 171 S CB 1.451 64.637 63.200 -0.024 0.000 1.056 171 S HN 0.795 nan 8.310 nan 0.000 0.494 172 A N 2.942 125.748 122.820 -0.023 0.000 2.014 172 A HA 0.182 4.483 4.320 -0.033 0.000 0.218 172 A C 0.303 177.868 177.584 -0.031 0.000 1.163 172 A CA 0.981 53.002 52.037 -0.027 0.000 0.652 172 A CB -0.246 18.742 19.000 -0.019 0.000 0.808 172 A HN 0.790 nan 8.150 nan 0.000 0.449 173 D N -1.335 119.047 120.400 -0.030 0.000 2.527 173 D HA 0.477 5.097 4.640 -0.033 0.000 0.233 173 D C -2.971 173.305 176.300 -0.039 0.000 1.063 173 D CA -1.686 52.295 54.000 -0.032 0.000 0.880 173 D CB 0.919 41.706 40.800 -0.023 0.000 1.457 173 D HN -0.156 nan 8.370 nan 0.000 0.475 174 P HA 0.121 nan 4.420 nan 0.000 0.266 174 P C -0.383 176.893 177.300 -0.040 0.000 1.193 174 P CA 0.225 63.294 63.100 -0.052 0.000 0.770 174 P CB 0.499 32.169 31.700 -0.050 0.000 0.836 175 I N 4.524 125.067 120.570 -0.045 0.000 2.359 175 I HA 0.209 4.359 4.170 -0.033 0.000 0.284 175 I C -1.524 174.581 176.117 -0.020 0.000 1.018 175 I CA -2.118 59.166 61.300 -0.028 0.000 1.173 175 I CB 1.707 39.690 38.000 -0.028 0.000 1.326 175 I HN 0.237 nan 8.210 nan 0.000 0.462 176 P HA -0.262 nan 4.420 nan 0.000 0.216 176 P C 1.630 178.936 177.300 0.011 0.000 1.157 176 P CA 1.432 64.532 63.100 -0.001 0.000 0.880 176 P CB 0.307 32.008 31.700 0.002 0.000 0.791 177 A N -0.279 122.548 122.820 0.012 0.000 1.940 177 A HA -0.169 4.131 4.320 -0.033 0.000 0.219 177 A C 2.315 179.920 177.584 0.034 0.000 1.176 177 A CA 2.168 54.219 52.037 0.022 0.000 0.631 177 A CB -1.566 17.445 19.000 0.020 0.000 0.814 177 A HN 0.219 nan 8.150 nan 0.000 0.446 178 A N -0.208 122.624 122.820 0.020 0.000 1.902 178 A HA -0.184 4.116 4.320 -0.033 0.000 0.217 178 A C 2.130 179.759 177.584 0.076 0.000 1.181 178 A CA 2.060 54.112 52.037 0.025 0.000 0.623 178 A CB -0.466 18.512 19.000 -0.037 0.000 0.818 178 A HN 0.576 nan 8.150 nan 0.000 0.443 179 K N -0.236 120.193 120.400 0.047 0.000 2.026 179 K HA -0.114 4.186 4.320 -0.033 0.000 0.208 179 K C 1.835 178.517 176.600 0.138 0.000 1.048 179 K CA 1.641 57.984 56.287 0.093 0.000 0.929 179 K CB -0.372 32.151 32.500 0.038 0.000 0.713 179 K HN 0.491 nan 8.250 nan 0.000 0.439 180 I N 1.651 122.272 120.570 0.085 0.000 2.118 180 I HA -0.371 3.779 4.170 -0.033 0.000 0.241 180 I C 1.992 178.158 176.117 0.083 0.000 1.070 180 I CA 1.392 62.735 61.300 0.072 0.000 1.327 180 I CB -0.476 37.550 38.000 0.044 0.000 1.034 180 I HN 0.286 nan 8.210 nan 0.000 0.405 181 N N 0.065 118.820 118.700 0.091 0.000 2.188 181 N HA -0.208 4.512 4.740 -0.033 0.000 0.184 181 N C 1.494 177.066 175.510 0.104 0.000 1.018 181 N CA 1.090 54.185 53.050 0.076 0.000 0.858 181 N CB -0.453 38.079 38.487 0.075 0.000 0.989 181 N HN 0.549 nan 8.380 nan 0.000 0.426 182 W N 2.559 123.853 121.300 -0.010 0.000 2.332 182 W HA -0.195 4.450 4.660 -0.024 0.000 0.321 182 W C 0.807 177.333 176.519 0.012 0.000 1.219 182 W CA 1.457 58.799 57.345 -0.004 0.000 1.277 182 W CB -0.245 29.204 29.460 -0.019 0.000 1.161 182 W HN 0.048 nan 8.180 nan 0.000 0.476 183 D N -0.236 120.242 120.400 0.129 0.000 2.117 183 D HA -0.169 4.451 4.640 -0.033 0.000 0.197 183 D C 2.351 178.617 176.300 -0.055 0.000 0.987 183 D CA 1.801 55.816 54.000 0.026 0.000 0.829 183 D CB -0.768 40.098 40.800 0.110 0.000 0.961 183 D HN 0.013 nan 8.370 nan 0.000 0.460 184 R N 0.832 121.318 120.500 -0.024 0.000 2.081 184 R HA -0.106 4.214 4.340 -0.033 0.000 0.235 184 R C 1.497 177.766 176.300 -0.053 0.000 1.131 184 R CA 1.528 57.613 56.100 -0.025 0.000 0.960 184 R CB -0.839 29.456 30.300 -0.008 0.000 0.856 184 R HN 0.221 nan 8.270 nan 0.000 0.436 185 D N 0.203 120.533 120.400 -0.115 0.000 2.144 185 D HA 0.001 4.621 4.640 -0.033 0.000 0.200 185 D C 2.010 178.213 176.300 -0.163 0.000 0.978 185 D CA 1.246 55.162 54.000 -0.139 0.000 0.833 185 D CB -0.199 40.490 40.800 -0.184 0.000 0.961 185 D HN 0.289 nan 8.370 nan 0.000 0.470 186 I N 1.449 121.815 120.570 -0.340 0.000 2.208 186 I HA -0.194 3.957 4.170 -0.033 0.000 0.245 186 I C 2.143 178.181 176.117 -0.132 0.000 1.097 186 I CA 1.197 62.307 61.300 -0.318 0.000 1.363 186 I CB -0.706 37.035 38.000 -0.432 0.000 1.051 186 I HN 0.026 nan 8.210 nan 0.000 0.413 187 E N -0.030 120.121 120.200 -0.082 0.000 2.110 187 E HA -0.254 4.076 4.350 -0.033 0.000 0.193 187 E C 2.091 178.677 176.600 -0.022 0.000 0.988 187 E CA 1.147 57.525 56.400 -0.037 0.000 0.804 187 E CB -0.682 29.008 29.700 -0.015 0.000 0.745 187 E HN 0.579 nan 8.360 nan 0.000 0.458 188 Y N 1.041 121.277 120.300 -0.105 0.000 2.128 188 Y HA -0.224 4.306 4.550 -0.033 0.000 0.284 188 Y C 2.212 178.055 175.900 -0.096 0.000 1.154 188 Y CA 1.745 59.786 58.100 -0.098 0.000 1.149 188 Y CB -0.134 38.255 38.460 -0.118 0.000 0.976 188 Y HN -0.077 nan 8.280 nan 0.000 0.505 189 M N 0.002 119.545 119.600 -0.094 0.000 2.229 189 M HA -0.089 4.372 4.480 -0.033 0.000 0.264 189 M C 2.417 178.615 176.300 -0.170 0.000 1.063 189 M CA 1.402 56.606 55.300 -0.159 0.000 1.114 189 M CB -1.650 30.935 32.600 -0.024 0.000 1.387 189 M HN 0.510 nan 8.290 nan 0.000 0.420 190 A N 0.286 123.030 122.820 -0.126 0.000 1.898 190 A HA 0.016 4.316 4.320 -0.033 0.000 0.216 190 A C 2.426 179.927 177.584 -0.138 0.000 1.181 190 A CA 1.867 53.847 52.037 -0.096 0.000 0.620 190 A CB -1.374 17.592 19.000 -0.057 0.000 0.819 190 A HN 0.489 nan 8.150 nan 0.000 0.442 191 G N -0.043 108.649 108.800 -0.181 0.000 2.422 191 G HA2 -0.162 3.778 3.960 -0.033 0.000 0.218 191 G HA3 -0.162 3.778 3.960 -0.033 0.000 0.218 191 G C 1.415 176.166 174.900 -0.248 0.000 1.146 191 G CA 1.040 46.022 45.100 -0.196 0.000 0.769 191 G HN 0.352 nan 8.290 nan 0.000 0.547 192 I N 0.837 121.185 120.570 -0.370 0.000 2.208 192 I HA -0.100 4.050 4.170 -0.033 0.000 0.245 192 I C 2.747 178.741 176.117 -0.205 0.000 1.097 192 I CA 1.024 62.124 61.300 -0.333 0.000 1.363 192 I CB -0.810 36.935 38.000 -0.423 0.000 1.051 192 I HN 0.168 nan 8.210 nan 0.000 0.413 193 L N -0.001 121.113 121.223 -0.181 0.000 2.362 193 L HA -0.135 4.185 4.340 -0.033 0.000 0.219 193 L C 2.028 178.808 176.870 -0.150 0.000 1.134 193 L CA 0.849 55.590 54.840 -0.164 0.000 0.807 193 L CB -0.325 41.638 42.059 -0.159 0.000 0.927 193 L HN 0.193 nan 8.230 nan 0.000 0.447 194 E N -0.653 119.466 120.200 -0.135 0.000 2.474 194 E HA 0.054 4.385 4.350 -0.033 0.000 0.195 194 E C 0.105 176.645 176.600 -0.101 0.000 1.039 194 E CA -0.006 56.328 56.400 -0.109 0.000 0.881 194 E CB 0.099 29.744 29.700 -0.092 0.000 0.970 194 E HN 0.224 nan 8.360 nan 0.000 0.486 195 N N 2.175 120.806 118.700 -0.114 0.000 2.420 195 N HA 0.069 4.789 4.740 -0.033 0.000 0.249 195 N C -1.754 173.704 175.510 -0.086 0.000 1.033 195 N CA -1.849 51.141 53.050 -0.099 0.000 0.944 195 N CB 1.481 39.897 38.487 -0.119 0.000 1.113 195 N HN -0.173 nan 8.380 nan 0.000 0.502 196 P HA 0.002 nan 4.420 nan 0.000 0.229 196 P C 0.267 177.534 177.300 -0.055 0.000 1.160 196 P CA 0.608 63.671 63.100 -0.061 0.000 0.777 196 P CB 0.519 32.189 31.700 -0.050 0.000 0.814 197 N N 0.049 118.718 118.700 -0.051 0.000 2.520 197 N HA -0.026 4.694 4.740 -0.033 0.000 0.185 197 N C 0.609 176.091 175.510 -0.047 0.000 1.068 197 N CA 0.694 53.719 53.050 -0.043 0.000 0.911 197 N CB -0.270 38.196 38.487 -0.035 0.000 0.961 197 N HN 0.211 nan 8.380 nan 0.000 0.446 198 I N 1.399 121.931 120.570 -0.062 0.000 2.287 198 I HA 0.095 4.245 4.170 -0.033 0.000 0.290 198 I C 1.092 177.169 176.117 -0.067 0.000 1.069 198 I CA 0.254 61.515 61.300 -0.065 0.000 1.237 198 I CB 0.223 38.173 38.000 -0.083 0.000 1.418 198 I HN -0.002 nan 8.210 nan 0.000 0.481 199 T N -0.106 114.415 114.554 -0.056 0.000 3.016 199 T HA 0.126 4.456 4.350 -0.033 0.000 0.271 199 T C 0.699 175.367 174.700 -0.053 0.000 0.968 199 T CA -0.052 62.014 62.100 -0.056 0.000 0.891 199 T CB 0.285 69.125 68.868 -0.047 0.000 1.149 199 T HN 0.493 nan 8.240 nan 0.000 0.524 200 T N -1.092 113.432 114.554 -0.050 0.000 2.949 200 T HA 0.715 5.046 4.350 -0.033 0.000 0.287 200 T C 0.847 175.518 174.700 -0.049 0.000 1.034 200 T CA -0.113 61.958 62.100 -0.049 0.000 1.018 200 T CB 1.165 70.002 68.868 -0.052 0.000 1.135 200 T HN 1.246 nan 8.240 nan 0.000 0.532 201 G N 0.290 109.061 108.800 -0.048 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 0.397 175.274 174.900 -0.038 0.000 1.346 201 G CA 0.080 45.155 45.100 -0.041 0.000 0.887 201 G HN 1.419 nan 8.290 nan 0.000 0.569 202 L N -0.540 120.667 121.223 -0.027 0.000 2.012 202 L HA -0.010 4.310 4.340 -0.033 0.000 0.210 202 L C 2.985 179.832 176.870 -0.040 0.000 1.073 202 L CA 3.211 58.028 54.840 -0.040 0.000 0.748 202 L CB -0.442 41.597 42.059 -0.033 0.000 0.891 202 L HN 0.647 nan 8.230 nan 0.000 0.431 203 M N -0.665 118.923 119.600 -0.021 0.000 2.175 203 M HA 0.003 4.463 4.480 -0.033 0.000 0.264 203 M C 2.333 178.588 176.300 -0.075 0.000 1.063 203 M CA 1.401 56.678 55.300 -0.038 0.000 1.119 203 M CB -2.286 30.299 32.600 -0.025 0.000 1.377 203 M HN 0.389 nan 8.290 nan 0.000 0.415 204 G N 0.013 108.772 108.800 -0.068 0.000 2.446 204 G HA2 -0.275 3.665 3.960 -0.033 0.000 0.217 204 G HA3 -0.275 3.665 3.960 -0.033 0.000 0.217 204 G C 1.555 176.398 174.900 -0.096 0.000 1.168 204 G CA 1.402 46.453 45.100 -0.080 0.000 0.771 204 G HN 0.450 nan 8.290 nan 0.000 0.551 205 E N 0.548 120.696 120.200 -0.086 0.000 2.051 205 E HA -0.041 4.289 4.350 -0.033 0.000 0.192 205 E C 2.578 179.095 176.600 -0.137 0.000 0.991 205 E CA 0.786 57.127 56.400 -0.098 0.000 0.799 205 E CB -0.527 29.126 29.700 -0.078 0.000 0.748 205 E HN 0.434 nan 8.360 nan 0.000 0.449 206 L N -0.025 121.124 121.223 -0.124 0.000 2.079 206 L HA -0.178 4.143 4.340 -0.033 0.000 0.210 206 L C 2.615 179.245 176.870 -0.400 0.000 1.081 206 L CA 1.232 55.973 54.840 -0.165 0.000 0.752 206 L CB -0.540 41.524 42.059 0.008 0.000 0.896 206 L HN 0.132 nan 8.230 nan 0.000 0.433 207 S N -0.453 115.075 115.700 -0.287 0.000 2.359 207 S HA -0.179 4.271 4.470 -0.033 0.000 0.224 207 S C 2.126 176.559 174.600 -0.279 0.000 1.035 207 S CA 1.338 59.362 58.200 -0.293 0.000 1.018 207 S CB -0.083 63.004 63.200 -0.188 0.000 0.876 207 S HN 0.343 nan 8.310 nan 0.000 0.448 208 R N 0.335 120.708 120.500 -0.211 0.000 2.075 208 R HA 0.048 4.369 4.340 -0.033 0.000 0.232 208 R C 2.281 178.468 176.300 -0.189 0.000 1.126 208 R CA 1.150 57.152 56.100 -0.163 0.000 0.963 208 R CB -0.449 29.784 30.300 -0.111 0.000 0.858 208 R HN 0.379 nan 8.270 nan 0.000 0.435 209 L N 0.081 121.147 121.223 -0.263 0.000 2.141 209 L HA -0.123 4.197 4.340 -0.033 0.000 0.209 209 L C 2.647 179.359 176.870 -0.263 0.000 1.094 209 L CA 1.024 55.673 54.840 -0.319 0.000 0.763 209 L CB -0.396 41.330 42.059 -0.555 0.000 0.908 209 L HN 0.174 nan 8.230 nan 0.000 0.437 210 R N 0.513 120.686 120.500 -0.545 0.000 2.152 210 R HA -0.135 4.185 4.340 -0.033 0.000 0.232 210 R C 1.454 177.632 176.300 -0.204 0.000 1.117 210 R CA 1.087 56.825 56.100 -0.603 0.000 0.981 210 R CB 0.206 29.919 30.300 -0.978 0.000 0.870 210 R HN 0.131 nan 8.270 nan 0.000 0.451 211 K N 0.266 120.574 120.400 -0.153 0.000 2.358 211 K HA 0.086 4.386 4.320 -0.033 0.000 0.200 211 K C -0.418 176.172 176.600 -0.017 0.000 1.030 211 K CA -0.036 56.206 56.287 -0.076 0.000 1.097 211 K CB 0.415 32.862 32.500 -0.088 0.000 0.862 211 K HN 0.215 nan 8.250 nan 0.000 0.534 212 D N 2.419 122.839 120.400 0.033 0.000 2.308 212 D HA 0.055 4.675 4.640 -0.033 0.000 0.251 212 D C -1.566 174.805 176.300 0.118 0.000 1.127 212 D CA -1.756 52.306 54.000 0.102 0.000 0.876 212 D CB 2.001 42.926 40.800 0.208 0.000 1.176 212 D HN -0.122 nan 8.370 nan 0.000 0.446 213 P HA -0.130 nan 4.420 nan 0.000 0.218 213 P C 0.935 178.234 177.300 -0.002 0.000 1.148 213 P CA 0.787 63.896 63.100 0.016 0.000 0.822 213 P CB 0.047 31.749 31.700 0.002 0.000 0.784 214 A N -1.770 121.038 122.820 -0.019 0.000 2.259 214 A HA -0.108 4.192 4.320 -0.033 0.000 0.212 214 A C 0.755 178.075 177.584 -0.441 0.000 1.178 214 A CA 0.882 52.791 52.037 -0.213 0.000 0.734 214 A CB -1.294 17.535 19.000 -0.285 0.000 0.774 214 A HN 0.252 nan 8.150 nan 0.000 0.481 215 Y N -1.213 119.117 120.300 0.050 0.000 2.768 215 Y HA 0.093 4.623 4.550 -0.033 0.000 0.249 215 Y C 1.970 177.917 175.900 0.077 0.000 1.146 215 Y CA -0.012 58.147 58.100 0.098 0.000 1.171 215 Y CB -0.216 38.356 38.460 0.186 0.000 1.249 215 Y HN 0.326 nan 8.280 nan 0.000 0.567 216 S N -0.905 114.832 115.700 0.061 0.000 2.387 216 S HA -0.222 4.228 4.470 -0.033 0.000 0.230 216 S C 1.091 175.555 174.600 -0.227 0.000 1.035 216 S CA 1.734 59.856 58.200 -0.129 0.000 1.014 216 S CB -0.396 62.618 63.200 -0.310 0.000 0.836 216 S HN 0.500 nan 8.310 nan 0.000 0.466 217 H N 0.573 119.702 119.070 0.097 0.000 2.519 217 H HA 0.454 4.990 4.556 -0.033 0.000 0.289 217 H C -0.169 175.207 175.328 0.081 0.000 1.040 217 H CA -0.223 55.870 56.048 0.075 0.000 1.165 217 H CB -0.073 29.714 29.762 0.041 0.000 1.462 217 H HN 0.259 nan 8.280 nan 0.000 0.555 218 V N 2.622 122.646 119.914 0.184 0.000 2.530 218 V HA 0.033 4.133 4.120 -0.033 0.000 0.282 218 V C 0.929 177.094 176.094 0.118 0.000 1.048 218 V CA -0.503 61.857 62.300 0.100 0.000 0.997 218 V CB 1.337 33.188 31.823 0.046 0.000 0.987 218 V HN 0.397 nan 8.190 nan 0.000 0.477 219 S N 2.486 118.204 115.700 0.030 0.000 2.580 219 S HA 0.131 4.581 4.470 -0.033 0.000 0.274 219 S C 0.725 175.420 174.600 0.158 0.000 1.329 219 S CA -0.553 57.700 58.200 0.088 0.000 1.036 219 S CB 0.990 64.223 63.200 0.056 0.000 0.919 219 S HN 0.686 nan 8.310 nan 0.000 0.515 220 D N 1.242 121.775 120.400 0.222 0.000 2.182 220 D HA -0.114 4.506 4.640 -0.033 0.000 0.201 220 D C 1.703 178.109 176.300 0.177 0.000 0.986 220 D CA 1.570 55.725 54.000 0.259 0.000 0.847 220 D CB -0.233 40.646 40.800 0.132 0.000 0.942 220 D HN 0.848 nan 8.370 nan 0.000 0.467 221 E N 0.497 120.761 120.200 0.107 0.000 2.051 221 E HA -0.138 4.193 4.350 -0.033 0.000 0.192 221 E C 1.927 178.568 176.600 0.069 0.000 0.991 221 E CA 0.520 56.971 56.400 0.085 0.000 0.799 221 E CB -0.463 29.288 29.700 0.085 0.000 0.748 221 E HN 0.187 nan 8.360 nan 0.000 0.449 222 L N -0.243 120.980 121.223 -0.000 0.000 2.046 222 L HA -0.048 4.272 4.340 -0.033 0.000 0.208 222 L C 2.106 178.921 176.870 -0.092 0.000 1.077 222 L CA 1.715 56.508 54.840 -0.079 0.000 0.747 222 L CB -0.754 41.180 42.059 -0.208 0.000 0.896 222 L HN 0.216 nan 8.230 nan 0.000 0.432 223 F N -0.312 119.652 119.950 0.023 0.000 2.095 223 F HA -0.233 4.275 4.527 -0.032 0.000 0.298 223 F C 2.511 178.304 175.800 -0.011 0.000 1.104 223 F CA 1.381 59.375 58.000 -0.009 0.000 1.232 223 F CB -0.885 38.095 39.000 -0.034 0.000 0.987 223 F HN 0.202 nan 8.300 nan 0.000 0.475 224 A N -0.408 122.511 122.820 0.165 0.000 1.902 224 A HA -0.165 4.136 4.320 -0.033 0.000 0.217 224 A C 2.175 179.772 177.584 0.023 0.000 1.181 224 A CA 2.181 54.250 52.037 0.054 0.000 0.623 224 A CB -1.282 17.717 19.000 -0.002 0.000 0.818 224 A HN 0.342 nan 8.150 nan 0.000 0.443 225 T N 0.547 115.134 114.554 0.056 0.000 2.684 225 T HA -0.140 4.190 4.350 -0.033 0.000 0.267 225 T C 1.780 176.593 174.700 0.189 0.000 1.036 225 T CA 1.629 63.799 62.100 0.116 0.000 1.148 225 T CB -0.478 68.521 68.868 0.218 0.000 0.863 225 T HN 0.442 nan 8.240 nan 0.000 0.436 226 I N 1.205 121.882 120.570 0.177 0.000 2.163 226 I HA -0.170 3.980 4.170 -0.033 0.000 0.243 226 I C 2.889 179.173 176.117 0.278 0.000 1.085 226 I CA 1.428 62.868 61.300 0.235 0.000 1.347 226 I CB -0.866 37.173 38.000 0.066 0.000 1.044 226 I HN 0.321 nan 8.210 nan 0.000 0.408 227 G N 0.581 109.489 108.800 0.179 0.000 2.459 227 G HA2 -0.212 3.728 3.960 -0.033 0.000 0.217 227 G HA3 -0.212 3.728 3.960 -0.033 0.000 0.217 227 G C 1.691 176.739 174.900 0.246 0.000 1.183 227 G CA 1.204 46.420 45.100 0.193 0.000 0.776 227 G HN 0.263 nan 8.290 nan 0.000 0.552 228 V N 1.679 121.676 119.914 0.139 0.000 2.295 228 V HA -0.194 3.907 4.120 -0.033 0.000 0.246 228 V C 3.361 179.625 176.094 0.283 0.000 1.049 228 V CA 2.548 64.908 62.300 0.101 0.000 1.024 228 V CB -1.161 30.512 31.823 -0.250 0.000 0.648 228 V HN 0.679 nan 8.190 nan 0.000 0.447 229 T N -1.791 112.960 114.554 0.328 0.000 2.746 229 T HA -0.186 4.145 4.350 -0.033 0.000 0.267 229 T C 1.793 176.635 174.700 0.237 0.000 1.039 229 T CA 1.601 63.898 62.100 0.329 0.000 1.142 229 T CB -0.558 68.499 68.868 0.315 0.000 0.866 229 T HN 0.296 nan 8.240 nan 0.000 0.444 230 F N 0.352 120.429 119.950 0.211 0.000 2.206 230 F HA 0.243 4.751 4.527 -0.031 0.000 0.298 230 F C 2.029 177.939 175.800 0.185 0.000 1.090 230 F CA -0.024 58.087 58.000 0.185 0.000 1.323 230 F CB -0.725 38.380 39.000 0.175 0.000 1.028 230 F HN 0.149 nan 8.300 nan 0.000 0.492 231 F N 0.608 120.710 119.950 0.254 0.000 2.095 231 F HA -0.089 4.418 4.527 -0.034 0.000 0.298 231 F C 2.388 178.196 175.800 0.014 0.000 1.104 231 F CA 1.911 59.995 58.000 0.140 0.000 1.232 231 F CB -0.882 38.208 39.000 0.150 0.000 0.987 231 F HN -0.056 nan 8.300 nan 0.000 0.475 232 G N -0.467 108.505 108.800 0.286 0.000 2.414 232 G HA2 -0.190 3.750 3.960 -0.033 0.000 0.215 232 G HA3 -0.190 3.750 3.960 -0.033 0.000 0.215 232 G C 1.799 176.654 174.900 -0.075 0.000 1.188 232 G CA 0.778 46.029 45.100 0.251 0.000 0.783 232 G HN 0.602 nan 8.290 nan 0.000 0.537 233 A N 0.831 123.651 122.820 -0.001 0.000 1.902 233 A HA 0.139 4.440 4.320 -0.033 0.000 0.217 233 A C 2.678 180.063 177.584 -0.332 0.000 1.181 233 A CA 2.201 54.131 52.037 -0.179 0.000 0.623 233 A CB -1.064 17.872 19.000 -0.107 0.000 0.818 233 A HN 0.530 nan 8.150 nan 0.000 0.443 234 G N -0.750 107.827 108.800 -0.371 0.000 2.404 234 G HA2 -0.062 3.878 3.960 -0.033 0.000 0.215 234 G HA3 -0.062 3.878 3.960 -0.033 0.000 0.215 234 G C 1.514 175.847 174.900 -0.945 0.000 1.174 234 G CA 1.194 45.969 45.100 -0.541 0.000 0.780 234 G HN 0.309 nan 8.290 nan 0.000 0.537 235 V N 0.685 119.929 119.914 -1.118 0.000 2.358 235 V HA -0.105 3.995 4.120 -0.033 0.000 0.246 235 V C 2.610 178.458 176.094 -0.409 0.000 1.047 235 V CA 1.431 63.261 62.300 -0.783 0.000 1.035 235 V CB -0.320 31.044 31.823 -0.765 0.000 0.658 235 V HN 0.321 nan 8.190 nan 0.000 0.452 236 I N -0.045 120.250 120.570 -0.459 0.000 2.315 236 I HA -0.171 3.979 4.170 -0.033 0.000 0.248 236 I C 2.468 178.392 176.117 -0.323 0.000 1.117 236 I CA 1.595 62.639 61.300 -0.427 0.000 1.404 236 I CB -0.207 37.249 38.000 -0.907 0.000 1.071 236 I HN 0.203 nan 8.210 nan 0.000 0.419 237 S N -0.596 114.907 115.700 -0.328 0.000 2.371 237 S HA -0.146 4.304 4.470 -0.033 0.000 0.224 237 S C 1.972 176.571 174.600 -0.001 0.000 1.029 237 S CA 1.679 59.789 58.200 -0.150 0.000 0.978 237 S CB -0.639 62.506 63.200 -0.092 0.000 0.833 237 S HN 0.707 nan 8.310 nan 0.000 0.466 238 T N 0.117 114.629 114.554 -0.071 0.000 2.851 238 T HA 0.072 4.402 4.350 -0.033 0.000 0.262 238 T C 2.068 176.785 174.700 0.028 0.000 1.043 238 T CA 1.134 63.220 62.100 -0.024 0.000 1.140 238 T CB -1.015 67.654 68.868 -0.332 0.000 0.872 238 T HN 0.337 nan 8.240 nan 0.000 0.446 239 G N 1.271 110.036 108.800 -0.057 0.000 2.446 239 G HA2 -0.179 3.761 3.960 -0.033 0.000 0.217 239 G HA3 -0.179 3.761 3.960 -0.033 0.000 0.217 239 G C 1.897 176.838 174.900 0.069 0.000 1.168 239 G CA 1.060 46.178 45.100 0.030 0.000 0.771 239 G HN 0.548 nan 8.290 nan 0.000 0.551 240 S N 0.216 115.955 115.700 0.066 0.000 2.368 240 S HA -0.055 4.396 4.470 -0.033 0.000 0.224 240 S C 1.896 176.582 174.600 0.144 0.000 1.029 240 S CA 1.055 59.313 58.200 0.098 0.000 0.988 240 S CB -0.357 62.887 63.200 0.073 0.000 0.838 240 S HN 0.402 nan 8.310 nan 0.000 0.462 241 F N 2.595 122.584 119.950 0.064 0.000 2.102 241 F HA -0.061 4.446 4.527 -0.034 0.000 0.298 241 F C 1.906 177.769 175.800 0.105 0.000 1.105 241 F CA 0.937 58.989 58.000 0.086 0.000 1.239 241 F CB -0.732 38.316 39.000 0.080 0.000 0.991 241 F HN 0.150 nan 8.300 nan 0.000 0.474 242 L N 0.480 121.616 121.223 -0.146 0.000 2.012 242 L HA -0.177 4.143 4.340 -0.033 0.000 0.210 242 L C 2.272 179.035 176.870 -0.179 0.000 1.073 242 L CA 2.643 57.344 54.840 -0.230 0.000 0.748 242 L CB -1.508 40.567 42.059 0.027 0.000 0.891 242 L HN 0.256 nan 8.230 nan 0.000 0.431 243 T N -0.806 113.715 114.554 -0.055 0.000 2.635 243 T HA -0.222 4.108 4.350 -0.033 0.000 0.267 243 T C 1.716 176.409 174.700 -0.011 0.000 1.040 243 T CA 2.401 64.496 62.100 -0.008 0.000 1.156 243 T CB -0.774 68.109 68.868 0.024 0.000 0.863 243 T HN 0.706 nan 8.240 nan 0.000 0.430 244 T N 0.421 114.972 114.554 -0.005 0.000 2.985 244 T HA 0.258 4.589 4.350 -0.033 0.000 0.266 244 T C 2.233 176.906 174.700 -0.046 0.000 1.076 244 T CA 0.844 62.982 62.100 0.064 0.000 1.135 244 T CB -0.410 68.564 68.868 0.177 0.000 0.890 244 T HN 0.338 nan 8.240 nan 0.000 0.480 245 A N 1.922 124.579 122.820 -0.271 0.000 1.898 245 A HA 0.188 4.488 4.320 -0.033 0.000 0.216 245 A C 2.388 179.896 177.584 -0.126 0.000 1.181 245 A CA 1.085 52.946 52.037 -0.295 0.000 0.620 245 A CB -0.925 17.671 19.000 -0.673 0.000 0.819 245 A HN 0.517 nan 8.150 nan 0.000 0.442 246 L N -0.487 120.676 121.223 -0.100 0.000 2.043 246 L HA -0.250 4.071 4.340 -0.033 0.000 0.212 246 L C 2.504 179.378 176.870 0.007 0.000 1.075 246 L CA 1.518 56.344 54.840 -0.024 0.000 0.752 246 L CB -0.649 41.418 42.059 0.012 0.000 0.891 246 L HN 0.403 nan 8.230 nan 0.000 0.432 247 I N -0.782 119.806 120.570 0.029 0.000 2.127 247 I HA -0.302 3.849 4.170 -0.033 0.000 0.241 247 I C 2.653 178.806 176.117 0.059 0.000 1.075 247 I CA 1.400 62.740 61.300 0.066 0.000 1.334 247 I CB -0.325 37.757 38.000 0.136 0.000 1.040 247 I HN 0.170 nan 8.210 nan 0.000 0.405 248 S N 0.714 116.444 115.700 0.051 0.000 2.383 248 S HA -0.184 4.267 4.470 -0.033 0.000 0.229 248 S C 1.863 176.482 174.600 0.032 0.000 1.030 248 S CA 1.290 59.519 58.200 0.048 0.000 1.002 248 S CB -0.392 62.835 63.200 0.044 0.000 0.829 248 S HN 0.270 nan 8.310 nan 0.000 0.467 249 L N 1.742 122.976 121.223 0.018 0.000 2.005 249 L HA 0.078 4.398 4.340 -0.033 0.000 0.207 249 L C 1.961 178.843 176.870 0.020 0.000 1.072 249 L CA 1.553 56.403 54.840 0.016 0.000 0.744 249 L CB -0.704 41.359 42.059 0.007 0.000 0.895 249 L HN 0.256 nan 8.230 nan 0.000 0.433 250 I N -0.606 119.976 120.570 0.020 0.000 2.264 250 I HA -0.291 3.859 4.170 -0.033 0.000 0.248 250 I C 2.001 178.134 176.117 0.026 0.000 1.111 250 I CA 0.928 62.240 61.300 0.021 0.000 1.382 250 I CB -0.318 37.696 38.000 0.024 0.000 1.060 250 I HN 0.378 nan 8.210 nan 0.000 0.418 251 Q N 0.889 120.710 119.800 0.035 0.000 2.515 251 Q HA 0.030 4.350 4.340 -0.033 0.000 0.212 251 Q C 0.188 176.207 176.000 0.032 0.000 0.970 251 Q CA 0.702 56.528 55.803 0.037 0.000 0.941 251 Q CB 0.021 28.789 28.738 0.050 0.000 0.998 251 Q HN 0.492 nan 8.270 nan 0.000 0.518 252 R N 0.173 120.690 120.500 0.027 0.000 2.547 252 R HA 0.213 4.533 4.340 -0.033 0.000 0.280 252 R C -1.963 174.350 176.300 0.021 0.000 1.630 252 R CA -1.468 54.647 56.100 0.025 0.000 1.470 252 R CB 1.033 31.348 30.300 0.026 0.000 1.178 252 R HN -0.096 nan 8.270 nan 0.000 0.591 253 P HA -0.216 nan 4.420 nan 0.000 0.218 253 P C 1.169 178.479 177.300 0.017 0.000 1.149 253 P CA 1.006 64.114 63.100 0.013 0.000 0.817 253 P CB 0.362 32.067 31.700 0.009 0.000 0.785 254 Q N -0.656 119.155 119.800 0.019 0.000 2.050 254 Q HA -0.178 4.142 4.340 -0.033 0.000 0.202 254 Q C 1.993 178.009 176.000 0.026 0.000 0.980 254 Q CA 1.187 57.004 55.803 0.022 0.000 0.840 254 Q CB -0.650 28.100 28.738 0.020 0.000 0.898 254 Q HN 0.092 nan 8.270 nan 0.000 0.424 255 L N 1.151 122.389 121.223 0.025 0.000 2.017 255 L HA -0.191 4.129 4.340 -0.033 0.000 0.208 255 L C 2.514 179.404 176.870 0.035 0.000 1.073 255 L CA 1.926 56.783 54.840 0.028 0.000 0.745 255 L CB -0.643 41.431 42.059 0.025 0.000 0.894 255 L HN 0.171 nan 8.230 nan 0.000 0.432 256 R N -0.664 119.855 120.500 0.031 0.000 2.091 256 R HA -0.191 4.129 4.340 -0.033 0.000 0.238 256 R C 1.953 178.288 176.300 0.058 0.000 1.136 256 R CA 1.826 57.946 56.100 0.034 0.000 0.959 256 R CB -0.298 30.011 30.300 0.014 0.000 0.856 256 R HN 0.479 nan 8.270 nan 0.000 0.437 257 N N 1.029 119.760 118.700 0.052 0.000 2.142 257 N HA -0.167 4.553 4.740 -0.033 0.000 0.186 257 N C 1.763 177.334 175.510 0.101 0.000 1.023 257 N CA 0.983 54.081 53.050 0.081 0.000 0.852 257 N CB -0.445 38.074 38.487 0.053 0.000 0.998 257 N HN 0.179 nan 8.380 nan 0.000 0.424 258 L N 1.368 122.628 121.223 0.063 0.000 2.012 258 L HA -0.084 4.236 4.340 -0.033 0.000 0.210 258 L C 1.988 178.886 176.870 0.047 0.000 1.073 258 L CA 1.444 56.312 54.840 0.048 0.000 0.748 258 L CB -0.605 41.474 42.059 0.034 0.000 0.891 258 L HN 0.109 nan 8.230 nan 0.000 0.431 259 L N -1.170 120.087 121.223 0.056 0.000 2.083 259 L HA -0.245 4.075 4.340 -0.033 0.000 0.209 259 L C 2.708 179.617 176.870 0.067 0.000 1.083 259 L CA 1.571 56.443 54.840 0.052 0.000 0.752 259 L CB -1.118 40.973 42.059 0.053 0.000 0.899 259 L HN 0.532 nan 8.230 nan 0.000 0.433 260 H N 0.143 119.215 119.070 0.002 0.000 2.353 260 H HA -0.199 4.338 4.556 -0.033 0.000 0.300 260 H C 2.256 177.585 175.328 0.001 0.000 1.090 260 H CA 2.043 58.090 56.048 -0.002 0.000 1.327 260 H CB 0.432 30.192 29.762 -0.003 0.000 1.383 260 H HN 0.293 nan 8.280 nan 0.000 0.508 261 E N 1.182 121.360 120.200 -0.037 0.000 2.046 261 E HA -0.057 4.273 4.350 -0.033 0.000 0.190 261 E C 0.591 177.143 176.600 -0.080 0.000 0.982 261 E CA 0.835 57.186 56.400 -0.081 0.000 0.800 261 E CB -0.000 29.706 29.700 0.011 0.000 0.756 261 E HN 0.571 nan 8.360 nan 0.000 0.449 262 K N 1.027 121.405 120.400 -0.035 0.000 2.533 262 K HA 0.286 4.586 4.320 -0.033 0.000 0.207 262 K C -2.257 174.334 176.600 -0.015 0.000 1.052 262 K CA -1.472 54.800 56.287 -0.024 0.000 1.030 262 K CB 1.814 34.310 32.500 -0.006 0.000 1.522 262 K HN 0.272 nan 8.250 nan 0.000 0.543 263 P HA -0.197 nan 4.420 nan 0.000 0.234 263 P C 0.752 178.054 177.300 0.003 0.000 1.167 263 P CA 0.996 64.089 63.100 -0.012 0.000 0.763 263 P CB 0.323 32.005 31.700 -0.030 0.000 0.835 264 E N 0.658 120.859 120.200 0.002 0.000 2.358 264 E HA -0.065 4.265 4.350 -0.033 0.000 0.195 264 E C 1.650 178.261 176.600 0.019 0.000 1.010 264 E CA 0.498 56.904 56.400 0.011 0.000 0.856 264 E CB -0.984 28.720 29.700 0.006 0.000 0.795 264 E HN 0.320 nan 8.360 nan 0.000 0.504 265 L N 0.690 121.924 121.223 0.019 0.000 2.610 265 L HA 0.111 4.431 4.340 -0.033 0.000 0.232 265 L C 2.340 179.231 176.870 0.035 0.000 1.149 265 L CA 0.086 54.942 54.840 0.026 0.000 0.872 265 L CB -0.359 41.714 42.059 0.023 0.000 0.992 265 L HN 0.031 nan 8.230 nan 0.000 0.447 266 I N 0.639 121.231 120.570 0.036 0.000 2.226 266 I HA -0.178 3.972 4.170 -0.033 0.000 0.245 266 I C -0.206 175.948 176.117 0.062 0.000 1.100 266 I CA 1.335 62.663 61.300 0.047 0.000 1.374 266 I CB -1.153 36.873 38.000 0.044 0.000 1.057 266 I HN 0.216 nan 8.210 nan 0.000 0.413 267 P HA -0.195 nan 4.420 nan 0.000 0.215 267 P C 1.481 178.828 177.300 0.078 0.000 1.153 267 P CA 1.873 65.017 63.100 0.074 0.000 0.853 267 P CB -0.032 31.707 31.700 0.064 0.000 0.788 268 A N -0.224 122.633 122.820 0.062 0.000 1.902 268 A HA -0.083 4.218 4.320 -0.033 0.000 0.217 268 A C 2.508 180.126 177.584 0.056 0.000 1.181 268 A CA 2.079 54.151 52.037 0.058 0.000 0.623 268 A CB -1.899 17.128 19.000 0.044 0.000 0.818 268 A HN 0.275 nan 8.150 nan 0.000 0.443 269 G N -0.556 108.277 108.800 0.054 0.000 2.446 269 G HA2 -0.139 3.801 3.960 -0.033 0.000 0.217 269 G HA3 -0.139 3.801 3.960 -0.033 0.000 0.217 269 G C 1.499 176.446 174.900 0.077 0.000 1.168 269 G CA 1.273 46.404 45.100 0.053 0.000 0.771 269 G HN 0.328 nan 8.290 nan 0.000 0.551 270 V N 0.562 120.541 119.914 0.108 0.000 2.407 270 V HA -0.122 3.979 4.120 -0.033 0.000 0.248 270 V C 2.657 178.852 176.094 0.168 0.000 1.055 270 V CA 2.160 64.567 62.300 0.177 0.000 1.049 270 V CB -0.212 31.731 31.823 0.199 0.000 0.662 270 V HN 0.385 nan 8.190 nan 0.000 0.455 271 E N 0.098 120.368 120.200 0.118 0.000 2.110 271 E HA -0.183 4.147 4.350 -0.033 0.000 0.193 271 E C 2.275 178.875 176.600 0.001 0.000 0.988 271 E CA 1.096 57.558 56.400 0.104 0.000 0.804 271 E CB -0.128 29.658 29.700 0.144 0.000 0.745 271 E HN 0.480 nan 8.360 nan 0.000 0.458 272 E N -0.067 120.132 120.200 -0.001 0.000 2.072 272 E HA -0.113 4.217 4.350 -0.033 0.000 0.191 272 E C 2.238 178.794 176.600 -0.073 0.000 0.985 272 E CA 0.637 56.992 56.400 -0.076 0.000 0.801 272 E CB -0.187 29.482 29.700 -0.051 0.000 0.750 272 E HN 0.340 nan 8.360 nan 0.000 0.452 273 L N 0.499 121.746 121.223 0.039 0.000 2.083 273 L HA -0.182 4.138 4.340 -0.033 0.000 0.209 273 L C 2.625 179.641 176.870 0.244 0.000 1.083 273 L CA 0.740 55.659 54.840 0.131 0.000 0.752 273 L CB -0.455 41.697 42.059 0.156 0.000 0.899 273 L HN 0.107 nan 8.230 nan 0.000 0.433 274 L N -0.430 120.868 121.223 0.125 0.000 2.012 274 L HA -0.266 4.054 4.340 -0.033 0.000 0.210 274 L C 2.916 179.513 176.870 -0.454 0.000 1.073 274 L CA 1.427 56.082 54.840 -0.308 0.000 0.748 274 L CB -0.456 41.260 42.059 -0.572 0.000 0.891 274 L HN 0.272 nan 8.230 nan 0.000 0.431 275 R N 0.958 121.132 120.500 -0.544 0.000 2.081 275 R HA -0.176 4.144 4.340 -0.033 0.000 0.235 275 R C 2.109 178.192 176.300 -0.362 0.000 1.131 275 R CA 1.880 57.644 56.100 -0.559 0.000 0.960 275 R CB -0.300 29.653 30.300 -0.578 0.000 0.856 275 R HN 0.557 nan 8.270 nan 0.000 0.436 276 I N -0.341 120.072 120.570 -0.262 0.000 3.684 276 I HA 0.108 4.258 4.170 -0.033 0.000 0.304 276 I C -0.182 176.054 176.117 0.198 0.000 1.278 276 I CA -0.496 60.704 61.300 -0.167 0.000 1.272 276 I CB -0.522 37.386 38.000 -0.153 0.000 1.029 276 I HN 0.031 nan 8.210 nan 0.000 0.458 277 N N 1.755 120.542 118.700 0.146 0.000 2.497 277 N HA 0.130 4.850 4.740 -0.033 0.000 0.268 277 N C 0.056 175.701 175.510 0.225 0.000 1.171 277 N CA -0.208 52.984 53.050 0.237 0.000 0.948 277 N CB 0.889 39.608 38.487 0.386 0.000 1.069 277 N HN 0.352 nan 8.380 nan 0.000 0.460 278 L N 2.154 123.494 121.223 0.194 0.000 2.791 278 L HA 0.133 4.453 4.340 -0.033 0.000 0.239 278 L C 1.872 178.830 176.870 0.147 0.000 1.203 278 L CA -0.225 54.693 54.840 0.129 0.000 1.002 278 L CB -0.441 41.630 42.059 0.020 0.000 1.295 278 L HN 0.835 nan 8.230 nan 0.000 0.504 279 S N 0.126 115.961 115.700 0.225 0.000 2.370 279 S HA -0.148 4.302 4.470 -0.033 0.000 0.226 279 S C 0.721 175.419 174.600 0.163 0.000 1.033 279 S CA 0.690 59.024 58.200 0.223 0.000 1.011 279 S CB -0.455 62.913 63.200 0.281 0.000 0.852 279 S HN 0.193 nan 8.310 nan 0.000 0.457 280 F N 2.212 122.180 119.950 0.030 0.000 2.502 280 F HA 0.550 5.055 4.527 -0.036 0.000 0.371 280 F C 1.452 177.248 175.800 -0.006 0.000 1.083 280 F CA -0.509 57.490 58.000 -0.001 0.000 1.174 280 F CB 0.607 39.593 39.000 -0.023 0.000 1.096 280 F HN 0.253 nan 8.300 nan 0.000 0.545 281 A N 2.469 125.307 122.820 0.031 0.000 2.067 281 A HA 0.033 4.333 4.320 -0.033 0.000 0.217 281 A C 0.428 178.010 177.584 -0.002 0.000 1.156 281 A CA 0.794 52.843 52.037 0.021 0.000 0.683 281 A CB -0.263 18.750 19.000 0.022 0.000 0.808 281 A HN 0.610 nan 8.150 nan 0.000 0.455 282 D N -1.601 118.814 120.400 0.025 0.000 2.601 282 D HA 0.436 5.056 4.640 -0.033 0.000 0.230 282 D C 0.105 176.425 176.300 0.033 0.000 1.106 282 D CA -0.111 53.880 54.000 -0.014 0.000 0.873 282 D CB 1.441 42.227 40.800 -0.024 0.000 1.515 282 D HN 0.149 nan 8.370 nan 0.000 0.468 283 G N 0.365 109.147 108.800 -0.030 0.000 2.562 283 G HA2 0.236 4.176 3.960 -0.033 0.000 0.233 283 G HA3 0.236 4.176 3.960 -0.033 0.000 0.233 283 G C 0.321 175.231 174.900 0.015 0.000 1.266 283 G CA -0.333 44.756 45.100 -0.017 0.000 0.852 283 G HN 0.372 nan 8.290 nan 0.000 0.581 284 L N 3.766 124.991 121.223 0.002 0.000 2.433 284 L HA 0.206 4.526 4.340 -0.033 0.000 0.275 284 L C -1.575 175.289 176.870 -0.010 0.000 1.128 284 L CA -1.429 53.414 54.840 0.006 0.000 0.875 284 L CB 0.862 42.900 42.059 -0.036 0.000 1.171 284 L HN 0.375 nan 8.230 nan 0.000 0.463 285 P HA 0.328 nan 4.420 nan 0.000 0.284 285 P C -0.911 176.392 177.300 0.005 0.000 1.253 285 P CA -0.535 62.562 63.100 -0.006 0.000 0.800 285 P CB 1.515 33.206 31.700 -0.014 0.000 0.961 286 R N 1.871 122.392 120.500 0.036 0.000 2.668 286 R HA 0.545 4.866 4.340 -0.033 0.000 0.272 286 R C -1.102 175.282 176.300 0.140 0.000 1.019 286 R CA -1.088 55.067 56.100 0.092 0.000 0.894 286 R CB 1.623 31.999 30.300 0.125 0.000 1.228 286 R HN 0.440 nan 8.270 nan 0.000 0.460 287 L N 1.407 122.720 121.223 0.150 0.000 2.313 287 L HA 0.626 4.946 4.340 -0.033 0.000 0.283 287 L C -0.216 176.759 176.870 0.175 0.000 1.013 287 L CA -0.349 54.580 54.840 0.147 0.000 0.816 287 L CB 1.777 43.883 42.059 0.078 0.000 1.236 287 L HN 0.837 nan 8.230 nan 0.000 0.419 288 A N 2.354 125.299 122.820 0.207 0.000 2.492 288 A HA 0.381 4.681 4.320 -0.033 0.000 0.254 288 A C 0.994 178.562 177.584 -0.026 0.000 1.091 288 A CA 0.493 52.562 52.037 0.054 0.000 0.768 288 A CB -0.135 18.926 19.000 0.102 0.000 1.028 288 A HN 0.882 nan 8.150 nan 0.000 0.498 289 T N -0.796 113.691 114.554 -0.112 0.000 3.069 289 T HA 0.574 4.904 4.350 -0.033 0.000 0.252 289 T C 0.386 175.030 174.700 -0.094 0.000 1.053 289 T CA 0.554 62.609 62.100 -0.075 0.000 0.964 289 T CB -0.210 68.621 68.868 -0.061 0.000 1.005 289 T HN 1.627 nan 8.240 nan 0.000 0.532 290 A N 0.535 123.271 122.820 -0.140 0.000 2.588 290 A HA 0.637 4.937 4.320 -0.033 0.000 0.290 290 A C -1.879 175.635 177.584 -0.117 0.000 1.136 290 A CA -0.938 51.026 52.037 -0.121 0.000 0.681 290 A CB 0.830 19.741 19.000 -0.149 0.000 1.282 290 A HN 0.169 nan 8.150 nan 0.000 0.421 291 D N 0.764 121.116 120.400 -0.079 0.000 2.317 291 D HA 0.580 5.200 4.640 -0.033 0.000 0.252 291 D C -0.697 175.553 176.300 -0.084 0.000 1.174 291 D CA 0.825 54.792 54.000 -0.056 0.000 0.866 291 D CB 0.665 41.448 40.800 -0.028 0.000 1.127 291 D HN 0.395 nan 8.370 nan 0.000 0.467 292 I N 1.788 122.311 120.570 -0.077 0.000 2.534 292 I HA 0.101 4.251 4.170 -0.033 0.000 0.288 292 I C -0.302 175.820 176.117 0.008 0.000 1.077 292 I CA -1.025 60.237 61.300 -0.063 0.000 1.051 292 I CB 2.193 40.074 38.000 -0.198 0.000 1.234 292 I HN 0.020 nan 8.210 nan 0.000 0.425 293 Q N 5.014 124.812 119.800 -0.005 0.000 2.293 293 Q HA 0.409 4.729 4.340 -0.033 0.000 0.263 293 Q C -1.342 174.659 176.000 0.002 0.000 1.002 293 Q CA 0.103 55.892 55.803 -0.023 0.000 0.910 293 Q CB 1.055 29.777 28.738 -0.027 0.000 1.185 293 Q HN 0.483 nan 8.270 nan 0.000 0.401 294 V N 5.524 125.405 119.914 -0.055 0.000 2.419 294 V HA 0.651 4.751 4.120 -0.033 0.000 0.287 294 V C 0.770 176.800 176.094 -0.106 0.000 1.017 294 V CA 0.052 62.311 62.300 -0.068 0.000 0.844 294 V CB 0.479 32.236 31.823 -0.111 0.000 1.011 294 V HN 1.057 nan 8.190 nan 0.000 0.429 295 G N 4.939 113.700 108.800 -0.064 0.000 2.611 295 G HA2 -0.284 3.656 3.960 -0.033 0.000 0.301 295 G HA3 -0.284 3.656 3.960 -0.033 0.000 0.301 295 G C 0.378 175.238 174.900 -0.065 0.000 1.233 295 G CA 0.662 45.729 45.100 -0.055 0.000 0.993 295 G HN 0.629 nan 8.290 nan 0.000 0.553 296 D N 0.374 120.734 120.400 -0.067 0.000 2.336 296 D HA 0.265 4.885 4.640 -0.033 0.000 0.229 296 D C 0.742 176.975 176.300 -0.112 0.000 1.061 296 D CA 0.605 54.566 54.000 -0.064 0.000 0.875 296 D CB 0.340 41.120 40.800 -0.033 0.000 0.904 296 D HN 0.297 nan 8.370 nan 0.000 0.525 297 V N 1.604 121.398 119.914 -0.200 0.000 2.459 297 V HA 0.180 4.280 4.120 -0.033 0.000 0.295 297 V C -0.246 175.667 176.094 -0.300 0.000 1.029 297 V CA -1.002 61.086 62.300 -0.354 0.000 0.874 297 V CB 2.381 33.740 31.823 -0.774 0.000 0.985 297 V HN -0.083 nan 8.190 nan 0.000 0.438 298 L N 7.314 128.403 121.223 -0.223 0.000 2.312 298 L HA 0.410 4.730 4.340 -0.033 0.000 0.287 298 L C -0.042 176.722 176.870 -0.177 0.000 1.091 298 L CA 0.402 55.156 54.840 -0.144 0.000 0.846 298 L CB 0.868 42.890 42.059 -0.063 0.000 1.219 298 L HN 0.461 nan 8.230 nan 0.000 0.439 299 V N 6.003 125.801 119.914 -0.194 0.000 2.521 299 V HA 0.320 4.420 4.120 -0.033 0.000 0.286 299 V C 0.686 176.808 176.094 0.047 0.000 1.034 299 V CA -0.553 61.686 62.300 -0.102 0.000 1.045 299 V CB 0.429 32.257 31.823 0.009 0.000 0.974 299 V HN 0.596 nan 8.190 nan 0.000 0.480 300 R N 3.354 123.935 120.500 0.135 0.000 2.457 300 R HA 0.329 4.649 4.340 -0.033 0.000 0.284 300 R C 0.164 176.518 176.300 0.092 0.000 1.024 300 R CA -0.906 55.253 56.100 0.098 0.000 1.025 300 R CB 0.669 31.041 30.300 0.121 0.000 1.063 300 R HN 0.715 nan 8.270 nan 0.000 0.493 301 K N 0.458 120.881 120.400 0.039 0.000 2.524 301 K HA -0.006 4.295 4.320 -0.033 0.000 0.279 301 K C 0.603 177.233 176.600 0.050 0.000 0.993 301 K CA 1.465 57.766 56.287 0.022 0.000 1.030 301 K CB 0.102 32.600 32.500 -0.003 0.000 0.891 301 K HN 0.760 nan 8.250 nan 0.000 0.488 302 G N 2.620 111.452 108.800 0.053 0.000 2.175 302 G HA2 -0.248 3.692 3.960 -0.033 0.000 0.244 302 G HA3 -0.248 3.692 3.960 -0.033 0.000 0.244 302 G C -0.328 174.621 174.900 0.082 0.000 0.982 302 G CA 0.272 45.406 45.100 0.056 0.000 0.641 302 G HN 0.690 nan 8.290 nan 0.000 0.527 303 E N -0.227 120.054 120.200 0.135 0.000 2.313 303 E HA 0.573 4.903 4.350 -0.033 0.000 0.272 303 E C -0.170 176.548 176.600 0.197 0.000 1.038 303 E CA -0.875 55.631 56.400 0.176 0.000 0.863 303 E CB 1.855 31.741 29.700 0.311 0.000 1.060 303 E HN 0.212 nan 8.360 nan 0.000 0.402 304 L N 2.807 124.114 121.223 0.139 0.000 2.326 304 L HA 0.296 4.616 4.340 -0.033 0.000 0.278 304 L C -1.111 175.860 176.870 0.169 0.000 1.092 304 L CA -0.302 54.605 54.840 0.113 0.000 0.810 304 L CB 1.293 43.371 42.059 0.031 0.000 1.153 304 L HN 0.250 nan 8.230 nan 0.000 0.439 305 V N 6.033 126.033 119.914 0.145 0.000 2.735 305 V HA 0.509 4.610 4.120 -0.033 0.000 0.310 305 V C -0.403 175.704 176.094 0.021 0.000 1.061 305 V CA -0.652 61.711 62.300 0.105 0.000 0.913 305 V CB 1.845 33.661 31.823 -0.012 0.000 1.005 305 V HN 0.608 nan 8.190 nan 0.000 0.428 306 L N 4.253 125.481 121.223 0.008 0.000 2.349 306 L HA 0.599 4.919 4.340 -0.033 0.000 0.278 306 L C -0.748 176.098 176.870 -0.041 0.000 0.996 306 L CA -0.800 54.027 54.840 -0.022 0.000 0.825 306 L CB 2.092 44.132 42.059 -0.031 0.000 1.243 306 L HN 0.346 nan 8.230 nan 0.000 0.412 307 V N 4.550 124.429 119.914 -0.057 0.000 2.320 307 V HA 0.191 4.292 4.120 -0.033 0.000 0.265 307 V C 0.053 176.115 176.094 -0.053 0.000 1.048 307 V CA -0.379 61.877 62.300 -0.072 0.000 0.865 307 V CB 1.430 33.197 31.823 -0.094 0.000 1.043 307 V HN 0.447 nan 8.190 nan 0.000 0.474 308 L N 5.952 127.155 121.223 -0.035 0.000 2.342 308 L HA 0.289 4.609 4.340 -0.033 0.000 0.285 308 L C 1.090 177.962 176.870 0.004 0.000 1.095 308 L CA 0.602 55.431 54.840 -0.018 0.000 0.843 308 L CB 0.484 42.540 42.059 -0.005 0.000 1.201 308 L HN 0.550 nan 8.230 nan 0.000 0.445 309 L N 3.641 124.861 121.223 -0.006 0.000 2.046 309 L HA -0.151 4.170 4.340 -0.033 0.000 0.208 309 L C 2.235 179.168 176.870 0.104 0.000 1.077 309 L CA 1.362 56.202 54.840 0.000 0.000 0.747 309 L CB -0.496 41.511 42.059 -0.086 0.000 0.896 309 L HN 0.785 nan 8.230 nan 0.000 0.432 310 E N 0.565 120.845 120.200 0.134 0.000 2.274 310 E HA -0.124 4.206 4.350 -0.033 0.000 0.194 310 E C 1.999 178.765 176.600 0.278 0.000 0.996 310 E CA 1.169 57.727 56.400 0.263 0.000 0.840 310 E CB -0.392 29.369 29.700 0.102 0.000 0.772 310 E HN 0.415 nan 8.360 nan 0.000 0.491 311 G N 1.874 110.774 108.800 0.166 0.000 2.459 311 G HA2 -0.247 3.693 3.960 -0.033 0.000 0.217 311 G HA3 -0.247 3.693 3.960 -0.033 0.000 0.217 311 G C 1.814 176.849 174.900 0.224 0.000 1.183 311 G CA 1.730 46.929 45.100 0.166 0.000 0.776 311 G HN 0.477 nan 8.290 nan 0.000 0.552 312 A N 1.133 124.071 122.820 0.197 0.000 1.877 312 A HA -0.072 4.229 4.320 -0.033 0.000 0.216 312 A C 2.241 180.111 177.584 0.478 0.000 1.186 312 A CA 1.893 54.086 52.037 0.260 0.000 0.620 312 A CB -0.431 18.611 19.000 0.069 0.000 0.822 312 A HN 0.349 nan 8.150 nan 0.000 0.443 313 N N -1.208 117.750 118.700 0.431 0.000 2.396 313 N HA 0.002 4.722 4.740 -0.033 0.000 0.180 313 N C 0.363 176.019 175.510 0.243 0.000 1.028 313 N CA 0.851 54.142 53.050 0.402 0.000 0.893 313 N CB -0.269 38.330 38.487 0.186 0.000 0.967 313 N HN 0.484 nan 8.380 nan 0.000 0.440 314 F N 0.398 120.488 119.950 0.232 0.000 2.639 314 F HA 0.187 4.694 4.527 -0.032 0.000 0.302 314 F C 0.622 176.548 175.800 0.210 0.000 1.097 314 F CA -0.918 57.192 58.000 0.183 0.000 1.294 314 F CB 0.185 39.250 39.000 0.108 0.000 1.027 314 F HN -0.228 nan 8.300 nan 0.000 0.550 315 D N 2.918 123.561 120.400 0.405 0.000 2.358 315 D HA 0.047 4.667 4.640 -0.033 0.000 0.258 315 D C -1.523 174.914 176.300 0.230 0.000 1.223 315 D CA -1.974 52.197 54.000 0.286 0.000 0.886 315 D CB 1.448 42.413 40.800 0.276 0.000 1.120 315 D HN 0.047 nan 8.370 nan 0.000 0.482 316 P HA -0.076 nan 4.420 nan 0.000 0.229 316 P C 0.917 178.250 177.300 0.055 0.000 1.160 316 P CA 0.453 63.624 63.100 0.119 0.000 0.777 316 P CB 0.454 32.213 31.700 0.099 0.000 0.814 317 E N -1.064 119.164 120.200 0.047 0.000 2.204 317 E HA -0.188 4.142 4.350 -0.033 0.000 0.194 317 E C 1.947 178.495 176.600 -0.087 0.000 0.989 317 E CA 1.258 57.656 56.400 -0.003 0.000 0.824 317 E CB -1.086 28.628 29.700 0.024 0.000 0.756 317 E HN 0.597 nan 8.360 nan 0.000 0.477 318 H N -2.089 116.828 119.070 -0.256 0.000 2.506 318 H HA 0.330 4.867 4.556 -0.032 0.000 0.289 318 H C -0.120 174.827 175.328 -0.635 0.000 1.009 318 H CA 0.411 56.095 56.048 -0.607 0.000 1.303 318 H CB 0.505 29.569 29.762 -1.164 0.000 1.453 318 H HN 0.212 nan 8.280 nan 0.000 0.526 319 F N 1.879 121.784 119.950 -0.076 0.000 2.564 319 F HA 0.352 4.858 4.527 -0.034 0.000 0.368 319 F C -2.438 173.329 175.800 -0.054 0.000 1.127 319 F CA -2.591 55.360 58.000 -0.082 0.000 1.170 319 F CB 1.455 40.441 39.000 -0.025 0.000 1.397 319 F HN -0.005 nan 8.300 nan 0.000 0.493 320 P HA -0.046 nan 4.420 nan 0.000 0.267 320 P C 0.010 177.346 177.300 0.061 0.000 1.200 320 P CA 0.269 63.401 63.100 0.052 0.000 0.772 320 P CB 0.440 32.146 31.700 0.009 0.000 0.855 321 N N 2.094 120.827 118.700 0.055 0.000 2.671 321 N HA -0.136 4.584 4.740 -0.033 0.000 0.261 321 N C -1.392 174.144 175.510 0.044 0.000 1.053 321 N CA 0.252 53.331 53.050 0.050 0.000 0.732 321 N CB -0.718 37.788 38.487 0.032 0.000 0.887 321 N HN 0.290 nan 8.380 nan 0.000 0.546 322 P HA -0.065 nan 4.420 nan 0.000 0.218 322 P C 1.411 178.643 177.300 -0.113 0.000 1.149 322 P CA 1.702 64.807 63.100 0.009 0.000 0.817 322 P CB -0.191 31.590 31.700 0.135 0.000 0.785 323 G N -0.601 108.239 108.800 0.067 0.000 2.650 323 G HA2 -0.050 3.890 3.960 -0.033 0.000 0.214 323 G HA3 -0.050 3.890 3.960 -0.033 0.000 0.214 323 G C 0.533 175.451 174.900 0.030 0.000 1.136 323 G CA 0.103 45.276 45.100 0.121 0.000 0.789 323 G HN 0.248 nan 8.290 nan 0.000 0.536 324 S N 0.191 115.888 115.700 -0.005 0.000 2.499 324 S HA 0.429 4.879 4.470 -0.033 0.000 0.279 324 S C 0.100 174.672 174.600 -0.048 0.000 1.219 324 S CA -0.478 57.716 58.200 -0.010 0.000 1.062 324 S CB 1.571 64.775 63.200 0.005 0.000 0.978 324 S HN 0.136 nan 8.310 nan 0.000 0.489 325 I N 3.502 124.052 120.570 -0.034 0.000 2.436 325 I HA 0.118 4.268 4.170 -0.033 0.000 0.289 325 I C 0.317 176.421 176.117 -0.021 0.000 1.083 325 I CA 0.427 61.703 61.300 -0.040 0.000 1.372 325 I CB 0.226 38.215 38.000 -0.018 0.000 1.408 325 I HN 0.584 nan 8.210 nan 0.000 0.516 326 E N 6.830 127.013 120.200 -0.027 0.000 2.216 326 E HA 0.278 4.608 4.350 -0.033 0.000 0.260 326 E C 0.145 176.745 176.600 -0.001 0.000 0.880 326 E CA -0.493 55.903 56.400 -0.007 0.000 0.765 326 E CB 2.052 31.750 29.700 -0.003 0.000 1.174 326 E HN 0.581 nan 8.360 nan 0.000 0.417 327 L N 2.083 123.312 121.223 0.009 0.000 2.599 327 L HA 0.008 4.329 4.340 -0.033 0.000 0.230 327 L C 0.573 177.457 176.870 0.023 0.000 1.141 327 L CA 0.525 55.376 54.840 0.017 0.000 0.877 327 L CB -0.361 41.711 42.059 0.020 0.000 1.009 327 L HN 0.473 nan 8.230 nan 0.000 0.447 328 D N -1.430 118.983 120.400 0.020 0.000 2.740 328 D HA 0.069 4.690 4.640 -0.033 0.000 0.301 328 D C 0.398 176.713 176.300 0.025 0.000 1.408 328 D CA -0.444 53.569 54.000 0.022 0.000 0.808 328 D CB 0.097 40.907 40.800 0.016 0.000 1.128 328 D HN 0.013 nan 8.370 nan 0.000 0.465 329 R N 1.344 121.865 120.500 0.035 0.000 2.643 329 R HA 0.202 4.522 4.340 -0.033 0.000 0.270 329 R C -1.199 175.128 176.300 0.044 0.000 1.061 329 R CA -0.893 55.236 56.100 0.048 0.000 1.107 329 R CB 0.583 30.935 30.300 0.087 0.000 0.999 329 R HN 0.054 nan 8.270 nan 0.000 0.460 330 P HA -0.093 nan 4.420 nan 0.000 0.229 330 P C -0.540 176.771 177.300 0.018 0.000 1.160 330 P CA 1.193 64.297 63.100 0.007 0.000 0.777 330 P CB 0.028 31.713 31.700 -0.024 0.000 0.814 331 N N -0.852 117.877 118.700 0.049 0.000 2.644 331 N HA 0.196 4.916 4.740 -0.033 0.000 0.313 331 N C -1.778 173.884 175.510 0.253 0.000 1.863 331 N CA -1.559 51.546 53.050 0.092 0.000 0.918 331 N CB 0.607 39.062 38.487 -0.054 0.000 1.320 331 N HN -0.007 nan 8.380 nan 0.000 0.490 332 P HA -0.137 nan 4.420 nan 0.000 0.217 332 P C 1.153 178.603 177.300 0.249 0.000 1.151 332 P CA 1.522 64.742 63.100 0.199 0.000 0.828 332 P CB 0.086 31.860 31.700 0.123 0.000 0.788 333 T N -3.455 111.195 114.554 0.160 0.000 3.122 333 T HA 0.089 4.419 4.350 -0.033 0.000 0.250 333 T C 1.466 176.108 174.700 -0.097 0.000 1.067 333 T CA 0.384 62.492 62.100 0.014 0.000 0.966 333 T CB -0.924 67.957 68.868 0.021 0.000 1.002 333 T HN 0.130 nan 8.240 nan 0.000 0.542 334 S N 1.034 116.831 115.700 0.161 0.000 2.650 334 S HA 0.065 4.515 4.470 -0.033 0.000 0.219 334 S C 0.609 175.455 174.600 0.410 0.000 0.960 334 S CA -0.671 57.672 58.200 0.237 0.000 0.925 334 S CB -1.076 62.318 63.200 0.323 0.000 0.775 334 S HN 0.888 nan 8.310 nan 0.000 0.525 335 H N 0.204 119.598 119.070 0.541 0.000 2.660 335 H HA 0.461 4.996 4.556 -0.034 0.000 0.374 335 H C 0.562 176.046 175.328 0.260 0.000 1.291 335 H CA -0.847 55.487 56.048 0.476 0.000 1.437 335 H CB 0.241 30.100 29.762 0.162 0.000 1.509 335 H HN 0.127 nan 8.280 nan 0.000 0.614 336 L N 0.808 122.247 121.223 0.360 0.000 2.872 336 L HA 0.326 4.646 4.340 -0.033 0.000 0.245 336 L C 1.851 178.775 176.870 0.091 0.000 1.211 336 L CA 0.230 55.165 54.840 0.158 0.000 1.013 336 L CB -0.195 41.870 42.059 0.010 0.000 1.326 336 L HN 0.894 nan 8.230 nan 0.000 0.525 337 A N -0.566 122.385 122.820 0.217 0.000 2.024 337 A HA -0.204 4.096 4.320 -0.033 0.000 0.220 337 A C 1.501 178.830 177.584 -0.425 0.000 1.164 337 A CA 1.526 53.439 52.037 -0.206 0.000 0.643 337 A CB -0.596 18.122 19.000 -0.470 0.000 0.806 337 A HN 0.576 nan 8.150 nan 0.000 0.451 338 H N -1.826 117.185 119.070 -0.099 0.000 2.528 338 H HA 0.425 4.961 4.556 -0.033 0.000 0.282 338 H C 1.281 176.387 175.328 -0.371 0.000 1.097 338 H CA 0.121 55.965 56.048 -0.340 0.000 1.121 338 H CB 0.274 29.726 29.762 -0.516 0.000 1.590 338 H HN 0.723 nan 8.280 nan 0.000 0.553 339 G N 1.267 110.005 108.800 -0.104 0.000 2.593 339 G HA2 -0.249 3.691 3.960 -0.033 0.000 0.237 339 G HA3 -0.249 3.691 3.960 -0.033 0.000 0.237 339 G C -0.582 174.436 174.900 0.197 0.000 1.312 339 G CA -0.106 44.979 45.100 -0.025 0.000 0.896 339 G HN 0.544 nan 8.290 nan 0.000 0.574 340 R N -0.999 119.629 120.500 0.214 0.000 2.664 340 R HA 0.668 4.988 4.340 -0.033 0.000 0.260 340 R C 0.634 177.022 176.300 0.147 0.000 1.062 340 R CA 1.632 57.861 56.100 0.216 0.000 0.902 340 R CB 0.755 31.087 30.300 0.053 0.000 1.258 340 R HN 2.908 nan 8.270 nan 0.000 0.465 341 G N 2.238 111.092 108.800 0.090 0.000 2.499 341 G HA2 -0.349 3.591 3.960 -0.033 0.000 0.232 341 G HA3 -0.349 3.591 3.960 -0.033 0.000 0.232 341 G C 0.362 175.278 174.900 0.026 0.000 1.251 341 G CA 0.561 45.681 45.100 0.034 0.000 0.917 341 G HN 0.752 nan 8.290 nan 0.000 0.580 342 Q N -0.840 118.922 119.800 -0.064 0.000 2.135 342 Q HA -0.101 4.219 4.340 -0.033 0.000 0.204 342 Q C 1.957 177.778 176.000 -0.299 0.000 0.981 342 Q CA 2.694 58.356 55.803 -0.235 0.000 0.856 342 Q CB -0.234 28.241 28.738 -0.438 0.000 0.902 342 Q HN 0.733 nan 8.270 nan 0.000 0.425 343 H N -1.199 117.934 119.070 0.104 0.000 2.505 343 H HA 0.097 4.635 4.556 -0.030 0.000 0.289 343 H C -0.585 174.803 175.328 0.100 0.000 1.052 343 H CA -0.484 55.619 56.048 0.091 0.000 1.156 343 H CB -0.496 29.300 29.762 0.056 0.000 1.507 343 H HN 0.194 nan 8.280 nan 0.000 0.548 344 F N 2.297 122.286 119.950 0.065 0.000 2.568 344 F HA -0.160 4.347 4.527 -0.033 0.000 0.394 344 F C 0.924 176.761 175.800 0.062 0.000 1.032 344 F CA -0.299 57.730 58.000 0.048 0.000 1.242 344 F CB 0.321 39.330 39.000 0.015 0.000 0.966 344 F HN 0.188 nan 8.300 nan 0.000 0.560 345 C N 10.571 129.460 119.300 -0.685 0.000 2.409 345 C HA 0.050 4.491 4.460 -0.033 0.000 0.398 345 C C -0.638 174.191 174.990 -0.268 0.000 1.507 345 C CA -0.996 57.765 59.018 -0.428 0.000 1.460 345 C CB -0.488 27.008 27.740 -0.407 0.000 2.472 345 C HN 0.771 nan 8.230 nan 0.000 0.614 346 P HA 0.082 nan 4.420 nan 0.000 0.233 346 P C 0.978 178.325 177.300 0.079 0.000 1.167 346 P CA 1.446 64.610 63.100 0.107 0.000 0.770 346 P CB 0.013 31.862 31.700 0.248 0.000 0.837 347 G N 0.322 109.124 108.800 0.002 0.000 3.434 347 G HA2 0.048 3.989 3.960 -0.033 0.000 0.258 347 G HA3 0.048 3.989 3.960 -0.033 0.000 0.258 347 G C 1.366 176.208 174.900 -0.098 0.000 1.128 347 G CA 0.398 45.511 45.100 0.022 0.000 0.792 347 G HN 0.322 nan 8.290 nan 0.000 0.539 348 S N 0.743 116.270 115.700 -0.288 0.000 2.368 348 S HA -0.047 4.404 4.470 -0.033 0.000 0.225 348 S C 2.570 177.001 174.600 -0.281 0.000 1.030 348 S CA 1.412 59.198 58.200 -0.690 0.000 0.999 348 S CB -0.344 62.269 63.200 -0.979 0.000 0.844 348 S HN 0.451 nan 8.310 nan 0.000 0.459 349 A N 1.665 124.432 122.820 -0.089 0.000 1.898 349 A HA 0.131 4.431 4.320 -0.033 0.000 0.216 349 A C 2.243 179.849 177.584 0.036 0.000 1.181 349 A CA 1.473 53.513 52.037 0.005 0.000 0.620 349 A CB -0.868 18.151 19.000 0.032 0.000 0.819 349 A HN 0.519 nan 8.150 nan 0.000 0.442 350 L N 0.103 121.346 121.223 0.033 0.000 2.083 350 L HA 0.002 4.322 4.340 -0.033 0.000 0.209 350 L C 2.350 179.281 176.870 0.101 0.000 1.083 350 L CA 2.216 57.088 54.840 0.053 0.000 0.752 350 L CB -1.007 41.071 42.059 0.032 0.000 0.899 350 L HN 0.297 nan 8.230 nan 0.000 0.433 351 G N -1.078 107.784 108.800 0.103 0.000 2.402 351 G HA2 -0.277 3.663 3.960 -0.033 0.000 0.216 351 G HA3 -0.277 3.663 3.960 -0.033 0.000 0.216 351 G C 1.802 176.845 174.900 0.238 0.000 1.162 351 G CA 0.662 45.871 45.100 0.181 0.000 0.777 351 G HN 0.374 nan 8.290 nan 0.000 0.539 352 R N -0.170 120.435 120.500 0.174 0.000 2.083 352 R HA -0.114 4.206 4.340 -0.033 0.000 0.237 352 R C 2.809 179.220 176.300 0.185 0.000 1.137 352 R CA 1.761 57.972 56.100 0.185 0.000 0.951 352 R CB -0.181 30.203 30.300 0.140 0.000 0.851 352 R HN 0.266 nan 8.270 nan 0.000 0.434 353 R N -0.539 120.053 120.500 0.153 0.000 2.090 353 R HA -0.100 4.220 4.340 -0.033 0.000 0.228 353 R C 2.290 178.682 176.300 0.152 0.000 1.110 353 R CA 1.764 57.943 56.100 0.132 0.000 0.973 353 R CB -1.180 29.180 30.300 0.101 0.000 0.869 353 R HN 0.620 nan 8.270 nan 0.000 0.440 354 H N -0.165 118.959 119.070 0.091 0.000 2.319 354 H HA -0.061 4.476 4.556 -0.033 0.000 0.299 354 H C 1.938 177.321 175.328 0.091 0.000 1.092 354 H CA 2.149 58.244 56.048 0.078 0.000 1.302 354 H CB -0.312 29.506 29.762 0.093 0.000 1.373 354 H HN 0.450 nan 8.280 nan 0.000 0.497 355 A N 0.966 123.911 122.820 0.208 0.000 1.873 355 A HA -0.168 4.132 4.320 -0.033 0.000 0.215 355 A C 2.499 180.130 177.584 0.079 0.000 1.186 355 A CA 1.439 53.576 52.037 0.166 0.000 0.616 355 A CB -0.622 18.651 19.000 0.454 0.000 0.823 355 A HN 0.580 nan 8.150 nan 0.000 0.442 356 Q N -0.540 119.328 119.800 0.113 0.000 2.045 356 Q HA -0.180 4.140 4.340 -0.033 0.000 0.206 356 Q C 2.046 178.069 176.000 0.039 0.000 0.991 356 Q CA 1.863 57.714 55.803 0.079 0.000 0.851 356 Q CB -0.370 28.420 28.738 0.087 0.000 0.911 356 Q HN 0.730 nan 8.270 nan 0.000 0.418 357 I N 0.086 120.666 120.570 0.017 0.000 2.252 357 I HA -0.164 3.986 4.170 -0.033 0.000 0.245 357 I C 2.326 178.432 176.117 -0.019 0.000 1.102 357 I CA 1.097 62.396 61.300 -0.002 0.000 1.385 357 I CB -0.482 37.515 38.000 -0.004 0.000 1.064 357 I HN 0.272 nan 8.210 nan 0.000 0.414 358 G N 0.920 109.667 108.800 -0.089 0.000 2.418 358 G HA2 -0.180 3.760 3.960 -0.033 0.000 0.217 358 G HA3 -0.180 3.760 3.960 -0.033 0.000 0.217 358 G C 1.709 176.682 174.900 0.121 0.000 1.158 358 G CA 0.602 45.681 45.100 -0.035 0.000 0.771 358 G HN 0.302 nan 8.290 nan 0.000 0.545 359 I N 0.260 120.861 120.570 0.051 0.000 2.252 359 I HA -0.116 4.035 4.170 -0.033 0.000 0.245 359 I C 2.644 178.784 176.117 0.039 0.000 1.102 359 I CA 1.306 62.636 61.300 0.050 0.000 1.385 359 I CB -0.201 37.821 38.000 0.036 0.000 1.064 359 I HN 0.284 nan 8.210 nan 0.000 0.414 360 E N 1.249 121.470 120.200 0.035 0.000 2.049 360 E HA -0.290 4.040 4.350 -0.033 0.000 0.198 360 E C 2.251 178.863 176.600 0.020 0.000 1.007 360 E CA 1.666 58.083 56.400 0.027 0.000 0.809 360 E CB -0.060 29.653 29.700 0.021 0.000 0.749 360 E HN 0.494 nan 8.360 nan 0.000 0.450 361 A N 0.729 123.562 122.820 0.022 0.000 1.930 361 A HA -0.133 4.168 4.320 -0.033 0.000 0.217 361 A C 2.117 179.669 177.584 -0.054 0.000 1.175 361 A CA 1.164 53.202 52.037 0.002 0.000 0.627 361 A CB -0.563 18.457 19.000 0.034 0.000 0.815 361 A HN 0.379 nan 8.150 nan 0.000 0.443 362 L N -0.236 120.949 121.223 -0.062 0.000 2.056 362 L HA -0.064 4.256 4.340 -0.033 0.000 0.207 362 L C 2.238 179.028 176.870 -0.134 0.000 1.078 362 L CA 1.571 56.290 54.840 -0.203 0.000 0.749 362 L CB -0.362 41.569 42.059 -0.214 0.000 0.901 362 L HN 0.386 nan 8.230 nan 0.000 0.433 363 L N -0.578 120.623 121.223 -0.037 0.000 2.083 363 L HA -0.231 4.089 4.340 -0.033 0.000 0.209 363 L C 2.606 179.544 176.870 0.113 0.000 1.083 363 L CA 1.560 56.419 54.840 0.033 0.000 0.752 363 L CB -0.527 41.596 42.059 0.106 0.000 0.899 363 L HN 0.312 nan 8.230 nan 0.000 0.433 364 K N 0.066 120.513 120.400 0.078 0.000 2.031 364 K HA -0.123 4.177 4.320 -0.033 0.000 0.205 364 K C 2.173 178.774 176.600 0.002 0.000 1.049 364 K CA 1.038 57.374 56.287 0.082 0.000 0.939 364 K CB 0.205 32.721 32.500 0.026 0.000 0.717 364 K HN 0.031 nan 8.250 nan 0.000 0.438 365 K N -0.396 119.951 120.400 -0.088 0.000 2.228 365 K HA 0.042 4.342 4.320 -0.033 0.000 0.202 365 K C 0.561 177.032 176.600 -0.215 0.000 1.051 365 K CA 0.835 57.028 56.287 -0.157 0.000 0.960 365 K CB 0.364 32.723 32.500 -0.233 0.000 0.743 365 K HN 0.254 nan 8.250 nan 0.000 0.458 366 M N 1.330 120.799 119.600 -0.218 0.000 3.053 366 M HA 0.134 4.595 4.480 -0.033 0.000 0.293 366 M C -2.079 174.141 176.300 -0.133 0.000 1.470 366 M CA -1.186 53.986 55.300 -0.213 0.000 0.582 366 M CB 1.744 34.133 32.600 -0.353 0.000 1.435 366 M HN -0.216 nan 8.290 nan 0.000 0.451 367 P HA -0.042 nan 4.420 nan 0.000 0.226 367 P C 1.146 178.335 177.300 -0.186 0.000 1.153 367 P CA 1.168 64.074 63.100 -0.324 0.000 0.777 367 P CB 0.137 31.444 31.700 -0.656 0.000 0.794 368 G N 0.156 108.919 108.800 -0.061 0.000 3.233 368 G HA2 0.061 4.001 3.960 -0.033 0.000 0.227 368 G HA3 0.061 4.001 3.960 -0.033 0.000 0.227 368 G C 0.224 175.158 174.900 0.057 0.000 1.175 368 G CA -0.166 44.934 45.100 0.000 0.000 0.781 368 G HN 0.237 nan 8.290 nan 0.000 0.542 369 V N 1.043 120.992 119.914 0.058 0.000 2.584 369 V HA 0.263 4.363 4.120 -0.033 0.000 0.303 369 V C -0.608 175.515 176.094 0.048 0.000 1.035 369 V CA 0.386 62.739 62.300 0.087 0.000 1.172 369 V CB 1.137 32.968 31.823 0.014 0.000 0.896 369 V HN 0.309 nan 8.190 nan 0.000 0.486 370 D N 4.242 124.678 120.400 0.060 0.000 2.602 370 D HA 0.360 4.980 4.640 -0.033 0.000 0.236 370 D C -0.623 175.695 176.300 0.030 0.000 1.209 370 D CA -0.602 53.415 54.000 0.028 0.000 0.831 370 D CB 1.664 42.469 40.800 0.008 0.000 1.478 370 D HN 0.505 nan 8.370 nan 0.000 0.438 371 L N 1.424 122.659 121.223 0.020 0.000 2.525 371 L HA 0.273 4.593 4.340 -0.033 0.000 0.278 371 L C 1.399 178.267 176.870 -0.004 0.000 1.218 371 L CA 0.029 54.877 54.840 0.014 0.000 0.878 371 L CB 0.730 42.799 42.059 0.015 0.000 1.127 371 L HN 0.612 nan 8.230 nan 0.000 0.492 372 A N 3.815 126.628 122.820 -0.011 0.000 2.275 372 A HA 0.321 4.621 4.320 -0.033 0.000 0.212 372 A C 0.306 177.872 177.584 -0.031 0.000 1.201 372 A CA 0.309 52.325 52.037 -0.035 0.000 0.843 372 A CB -0.032 18.939 19.000 -0.048 0.000 0.873 372 A HN 0.505 nan 8.150 nan 0.000 0.492 373 V N -4.335 115.568 119.914 -0.019 0.000 3.007 373 V HA 0.669 4.769 4.120 -0.033 0.000 0.311 373 V C -3.375 172.717 176.094 -0.003 0.000 1.120 373 V CA -2.855 59.435 62.300 -0.016 0.000 0.980 373 V CB 1.421 33.231 31.823 -0.021 0.000 1.033 373 V HN 0.026 nan 8.190 nan 0.000 0.429 374 P HA 0.250 nan 4.420 nan 0.000 0.265 374 P C 0.804 178.122 177.300 0.030 0.000 1.193 374 P CA -0.047 63.062 63.100 0.015 0.000 0.765 374 P CB 0.624 32.332 31.700 0.014 0.000 0.823 375 I N 2.490 123.088 120.570 0.047 0.000 2.315 375 I HA -0.281 3.869 4.170 -0.033 0.000 0.251 375 I C 1.185 177.369 176.117 0.112 0.000 1.125 375 I CA 1.913 63.262 61.300 0.081 0.000 1.392 375 I CB -0.401 37.657 38.000 0.097 0.000 1.065 375 I HN 0.264 nan 8.210 nan 0.000 0.424 376 D N 0.015 120.469 120.400 0.091 0.000 2.310 376 D HA -0.130 4.490 4.640 -0.033 0.000 0.212 376 D C 1.940 178.294 176.300 0.090 0.000 0.965 376 D CA 0.604 54.668 54.000 0.107 0.000 0.879 376 D CB -0.142 40.702 40.800 0.072 0.000 0.921 376 D HN 0.451 nan 8.370 nan 0.000 0.510 377 Q N -0.118 119.711 119.800 0.048 0.000 2.435 377 Q HA 0.073 4.393 4.340 -0.033 0.000 0.207 377 Q C 0.694 176.677 176.000 -0.029 0.000 0.956 377 Q CA 0.056 55.866 55.803 0.012 0.000 0.917 377 Q CB 0.204 28.940 28.738 -0.004 0.000 0.997 377 Q HN 0.382 nan 8.270 nan 0.000 0.497 378 L N 1.067 122.261 121.223 -0.048 0.000 2.490 378 L HA 0.052 4.372 4.340 -0.033 0.000 0.274 378 L C 0.060 176.747 176.870 -0.305 0.000 1.201 378 L CA -0.196 54.499 54.840 -0.241 0.000 0.869 378 L CB 0.467 42.305 42.059 -0.369 0.000 1.123 378 L HN -0.200 nan 8.230 nan 0.000 0.484 379 V N 2.587 122.277 119.914 -0.374 0.000 2.333 379 V HA 0.173 4.274 4.120 -0.033 0.000 0.274 379 V C -0.481 175.411 176.094 -0.338 0.000 1.028 379 V CA -0.492 61.674 62.300 -0.224 0.000 0.851 379 V CB 0.718 32.457 31.823 -0.139 0.000 1.000 379 V HN 0.557 nan 8.190 nan 0.000 0.456 380 W N 4.383 125.679 121.300 -0.007 0.000 2.322 380 W HA 0.498 5.138 4.660 -0.034 0.000 0.307 380 W C 0.847 177.355 176.519 -0.018 0.000 1.220 380 W CA -0.532 56.809 57.345 -0.006 0.000 1.210 380 W CB 0.594 30.060 29.460 0.009 0.000 1.223 380 W HN 0.432 nan 8.180 nan 0.000 0.511 381 R N 2.560 123.148 120.500 0.147 0.000 2.538 381 R HA 0.078 4.398 4.340 -0.033 0.000 0.282 381 R C 0.433 176.808 176.300 0.124 0.000 1.009 381 R CA 0.389 56.511 56.100 0.037 0.000 1.063 381 R CB 0.361 30.576 30.300 -0.142 0.000 0.945 381 R HN 0.559 nan 8.270 nan 0.000 0.414 382 T N 1.613 116.220 114.554 0.087 0.000 2.944 382 T HA 0.323 4.653 4.350 -0.033 0.000 0.284 382 T C -0.042 174.738 174.700 0.134 0.000 1.010 382 T CA -0.964 61.202 62.100 0.109 0.000 1.025 382 T CB 1.142 70.057 68.868 0.079 0.000 1.079 382 T HN 0.781 nan 8.240 nan 0.000 0.516 383 R N -0.209 120.365 120.500 0.122 0.000 3.251 383 R HA -0.165 4.155 4.340 -0.033 0.000 0.249 383 R C -1.113 175.315 176.300 0.212 0.000 0.949 383 R CA 0.239 56.410 56.100 0.118 0.000 0.645 383 R CB -2.076 28.271 30.300 0.078 0.000 1.065 383 R HN 0.609 nan 8.270 nan 0.000 0.452 384 F N -0.790 119.166 119.950 0.010 0.000 2.599 384 F HA 0.204 4.712 4.527 -0.032 0.000 0.311 384 F C 1.246 177.046 175.800 -0.001 0.000 1.076 384 F CA -1.023 56.986 58.000 0.015 0.000 0.937 384 F CB 1.639 40.655 39.000 0.027 0.000 1.282 384 F HN -0.112 nan 8.300 nan 0.000 0.460 385 Q N 1.505 120.989 119.800 -0.526 0.000 2.435 385 Q HA 0.103 4.424 4.340 -0.033 0.000 0.207 385 Q C -0.069 175.728 176.000 -0.339 0.000 0.956 385 Q CA 0.680 56.265 55.803 -0.364 0.000 0.917 385 Q CB 0.297 28.832 28.738 -0.338 0.000 0.997 385 Q HN 0.229 nan 8.270 nan 0.000 0.497 386 R N 0.343 120.727 120.500 -0.194 0.000 2.832 386 R HA 0.452 4.772 4.340 -0.033 0.000 0.271 386 R C -0.550 175.908 176.300 0.264 0.000 0.996 386 R CA -0.618 55.495 56.100 0.022 0.000 0.977 386 R CB 1.154 31.482 30.300 0.046 0.000 1.168 386 R HN 0.022 nan 8.270 nan 0.000 0.482 387 R N 2.099 122.719 120.500 0.200 0.000 2.265 387 R HA 0.585 4.905 4.340 -0.033 0.000 0.319 387 R C 0.024 176.568 176.300 0.407 0.000 1.006 387 R CA -0.359 55.910 56.100 0.282 0.000 0.880 387 R CB 0.738 31.120 30.300 0.137 0.000 1.077 387 R HN 0.589 nan 8.270 nan 0.000 0.454 388 I N -0.469 120.384 120.570 0.471 0.000 2.841 388 I HA 0.485 4.635 4.170 -0.033 0.000 0.298 388 I C -2.839 173.234 176.117 -0.073 0.000 1.304 388 I CA -2.976 58.483 61.300 0.265 0.000 1.019 388 I CB 2.845 40.901 38.000 0.093 0.000 1.282 388 I HN 0.364 nan 8.210 nan 0.000 0.432 389 P HA 0.208 nan 4.420 nan 0.000 0.280 389 P C -0.073 177.004 177.300 -0.372 0.000 1.244 389 P CA 0.032 62.636 63.100 -0.827 0.000 0.784 389 P CB 1.491 32.626 31.700 -0.942 0.000 0.913 390 E N 2.402 122.416 120.200 -0.310 0.000 2.077 390 E HA -0.114 4.216 4.350 -0.033 0.000 0.193 390 E C 0.447 176.961 176.600 -0.144 0.000 0.989 390 E CA 1.405 57.693 56.400 -0.187 0.000 0.800 390 E CB 0.129 29.737 29.700 -0.153 0.000 0.746 390 E HN 0.542 nan 8.360 nan 0.000 0.452 391 R N -0.352 120.049 120.500 -0.166 0.000 2.744 391 R HA 0.413 4.733 4.340 -0.033 0.000 0.279 391 R C -1.009 175.208 176.300 -0.138 0.000 0.977 391 R CA -0.763 55.269 56.100 -0.112 0.000 0.906 391 R CB 1.644 31.896 30.300 -0.080 0.000 1.197 391 R HN -0.106 nan 8.270 nan 0.000 0.463 392 L N 3.623 124.795 121.223 -0.084 0.000 2.445 392 L HA 0.473 4.794 4.340 -0.033 0.000 0.252 392 L C -2.630 174.227 176.870 -0.022 0.000 1.105 392 L CA -2.351 52.447 54.840 -0.071 0.000 0.943 392 L CB 1.064 43.092 42.059 -0.051 0.000 1.277 392 L HN 0.398 nan 8.230 nan 0.000 0.465 393 P HA 0.279 nan 4.420 nan 0.000 0.276 393 P C -0.809 176.503 177.300 0.019 0.000 1.253 393 P CA 0.009 63.109 63.100 0.000 0.000 0.766 393 P CB 1.151 32.840 31.700 -0.019 0.000 0.845 394 V N 2.304 122.258 119.914 0.067 0.000 3.074 394 V HA 0.833 4.933 4.120 -0.033 0.000 0.314 394 V C -0.653 175.512 176.094 0.118 0.000 1.117 394 V CA -1.105 61.255 62.300 0.101 0.000 1.014 394 V CB 1.763 33.668 31.823 0.136 0.000 1.057 394 V HN 0.336 nan 8.190 nan 0.000 0.438 395 L N 0.178 121.434 121.223 0.055 0.000 2.277 395 L HA 1.113 5.433 4.340 -0.033 0.000 0.254 395 L C -0.582 176.306 176.870 0.030 0.000 1.044 395 L CA -0.596 54.123 54.840 -0.202 0.000 0.842 395 L CB 1.368 43.244 42.059 -0.305 0.000 1.422 395 L HN 1.125 nan 8.230 nan 0.000 0.422 396 W N 0.000 121.261 121.300 -0.065 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 29.405 29.460 -0.092 0.000 1.126 396 W HN 0.000 nan 8.180 nan 0.000 0.535