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 3q33_1_B DATA FIRST_RESID 9 DATA SEQUENCE NEHAKAFLGL AKCEEEVDAI EREVELYRLN KMKPVYEKRD AYIDEIAEFW DATA SEQUENCE KIVLSQHVSF ANYIRASDFK YIDTIDKIKV EWLALESEMY DTRDFSITFH DATA SEQUENCE FHGIEGDFKE QQVTKVFQIK KGXXXXXDGI LTSEPVPIEW PQSYDSINPD DATA SEQUENCE LIKDKRSPEG KKKYRQGMKT IFGWFRWTGL KPGKEFPHGD SLASLFSEEI DATA SEQUENCE YPFCVKYYAE AQRDLEDE 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.519 175.510 0.014 0.000 1.280 9 N CA 0.000 53.053 53.050 0.004 0.000 0.885 9 N CB 0.000 38.488 38.487 0.001 0.000 1.341 10 E N -0.190 120.017 120.200 0.012 0.000 2.418 10 E HA 0.056 4.404 4.350 -0.003 0.000 0.197 10 E C 1.166 177.780 176.600 0.023 0.000 1.026 10 E CA 1.165 57.576 56.400 0.019 0.000 0.862 10 E CB -0.102 29.611 29.700 0.023 0.000 0.799 10 E HN 0.542 nan 8.360 nan 0.000 0.518 11 H N -1.499 117.464 119.070 -0.178 0.000 2.403 11 H HA 0.081 4.636 4.556 -0.003 0.000 0.298 11 H C 1.789 176.896 175.328 -0.368 0.000 1.059 11 H CA 0.646 56.464 56.048 -0.383 0.000 1.363 11 H CB 0.311 29.879 29.762 -0.324 0.000 1.410 11 H HN 0.292 nan 8.280 nan 0.000 0.528 12 A N 1.449 124.292 122.820 0.037 0.000 1.972 12 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 12 A C 2.186 179.804 177.584 0.057 0.000 1.169 12 A CA 1.190 53.295 52.037 0.113 0.000 0.635 12 A CB -0.179 18.884 19.000 0.106 0.000 0.810 12 A HN 0.294 nan 8.150 nan 0.000 0.446 13 K N -0.342 120.054 120.400 -0.008 0.000 2.001 13 K HA -0.027 4.291 4.320 -0.003 0.000 0.208 13 K C 2.443 179.016 176.600 -0.045 0.000 1.048 13 K CA 1.054 57.332 56.287 -0.015 0.000 0.932 13 K CB -0.380 32.107 32.500 -0.022 0.000 0.715 13 K HN 0.406 nan 8.250 nan 0.000 0.437 14 A N 1.451 124.181 122.820 -0.150 0.000 1.859 14 A HA -0.193 4.126 4.320 -0.003 0.000 0.217 14 A C 2.084 179.632 177.584 -0.059 0.000 1.198 14 A CA 1.555 53.480 52.037 -0.186 0.000 0.629 14 A CB -1.135 17.629 19.000 -0.393 0.000 0.830 14 A HN 0.270 nan 8.150 nan 0.000 0.446 15 F N -1.096 118.834 119.950 -0.033 0.000 2.091 15 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 15 F C 2.227 178.023 175.800 -0.007 0.000 1.103 15 F CA 0.918 58.906 58.000 -0.021 0.000 1.228 15 F CB -0.356 38.641 39.000 -0.005 0.000 0.984 15 F HN 0.204 nan 8.300 nan 0.000 0.477 16 L N 0.601 121.939 121.223 0.191 0.000 2.131 16 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 16 L C 2.503 179.417 176.870 0.073 0.000 1.092 16 L CA 1.828 56.734 54.840 0.110 0.000 0.759 16 L CB -1.359 40.748 42.059 0.080 0.000 0.903 16 L HN 0.098 nan 8.230 nan 0.000 0.435 17 G N -1.051 107.784 108.800 0.059 0.000 2.414 17 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.215 17 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.215 17 G C 1.610 176.537 174.900 0.044 0.000 1.188 17 G CA 0.717 45.840 45.100 0.037 0.000 0.783 17 G HN 0.361 nan 8.290 nan 0.000 0.537 18 L N 0.787 122.049 121.223 0.065 0.000 2.129 18 L HA -0.177 4.162 4.340 -0.003 0.000 0.212 18 L C 3.366 180.267 176.870 0.051 0.000 1.087 18 L CA 1.067 55.945 54.840 0.064 0.000 0.757 18 L CB -0.397 41.723 42.059 0.102 0.000 0.896 18 L HN 0.348 nan 8.230 nan 0.000 0.434 19 A N -0.446 122.407 122.820 0.056 0.000 1.930 19 A HA -0.206 4.113 4.320 -0.003 0.000 0.217 19 A C 2.407 180.008 177.584 0.028 0.000 1.175 19 A CA 1.433 53.492 52.037 0.036 0.000 0.627 19 A CB -0.325 18.697 19.000 0.036 0.000 0.815 19 A HN 0.255 nan 8.150 nan 0.000 0.443 20 K N -0.418 120.000 120.400 0.029 0.000 2.026 20 K HA -0.176 4.143 4.320 -0.003 0.000 0.208 20 K C 2.097 178.708 176.600 0.019 0.000 1.048 20 K CA 1.722 58.022 56.287 0.022 0.000 0.929 20 K CB -0.457 32.056 32.500 0.021 0.000 0.713 20 K HN 0.603 nan 8.250 nan 0.000 0.439 21 C N 0.722 120.034 119.300 0.020 0.000 2.401 21 C HA -0.100 4.359 4.460 -0.003 0.000 0.276 21 C C 2.485 177.485 174.990 0.016 0.000 1.233 21 C CA 0.760 59.788 59.018 0.017 0.000 1.753 21 C CB -0.805 26.946 27.740 0.017 0.000 2.029 21 C HN 0.546 nan 8.230 nan 0.000 0.478 22 E N 1.104 121.315 120.200 0.018 0.000 2.085 22 E HA -0.169 4.180 4.350 -0.003 0.000 0.194 22 E C 1.940 178.549 176.600 0.015 0.000 0.994 22 E CA 1.400 57.809 56.400 0.016 0.000 0.801 22 E CB -0.253 29.456 29.700 0.015 0.000 0.743 22 E HN 0.674 nan 8.360 nan 0.000 0.453 23 E N -0.387 119.823 120.200 0.016 0.000 2.427 23 E HA -0.073 4.275 4.350 -0.003 0.000 0.196 23 E C 1.698 178.307 176.600 0.016 0.000 1.028 23 E CA 0.476 56.886 56.400 0.015 0.000 0.864 23 E CB 0.107 29.816 29.700 0.015 0.000 0.813 23 E HN 0.344 nan 8.360 nan 0.000 0.514 24 E N 0.343 120.552 120.200 0.015 0.000 2.042 24 E HA -0.088 4.260 4.350 -0.003 0.000 0.189 24 E C 2.134 178.742 176.600 0.014 0.000 0.974 24 E CA 0.753 57.161 56.400 0.014 0.000 0.806 24 E CB 0.163 29.870 29.700 0.012 0.000 0.769 24 E HN 0.023 nan 8.360 nan 0.000 0.451 25 V N 2.309 122.231 119.914 0.014 0.000 2.453 25 V HA -0.306 3.812 4.120 -0.003 0.000 0.252 25 V C 2.075 178.179 176.094 0.016 0.000 1.068 25 V CA 1.865 64.173 62.300 0.013 0.000 1.070 25 V CB -0.553 31.278 31.823 0.013 0.000 0.664 25 V HN 0.319 nan 8.190 nan 0.000 0.461 26 D N 0.550 120.961 120.400 0.018 0.000 2.106 26 D HA -0.204 4.435 4.640 -0.003 0.000 0.191 26 D C 2.117 178.431 176.300 0.024 0.000 0.997 26 D CA 2.000 56.013 54.000 0.022 0.000 0.834 26 D CB 0.072 40.885 40.800 0.022 0.000 0.956 26 D HN 0.468 nan 8.370 nan 0.000 0.448 27 A N 0.086 122.919 122.820 0.022 0.000 2.168 27 A HA -0.020 4.298 4.320 -0.003 0.000 0.215 27 A C 2.324 179.921 177.584 0.022 0.000 1.152 27 A CA 0.352 52.404 52.037 0.023 0.000 0.716 27 A CB -0.373 18.640 19.000 0.021 0.000 0.794 27 A HN 0.302 nan 8.150 nan 0.000 0.465 28 I N -0.909 119.672 120.570 0.018 0.000 2.277 28 I HA -0.177 3.992 4.170 -0.003 0.000 0.243 28 I C 2.372 178.499 176.117 0.017 0.000 1.094 28 I CA 1.151 62.459 61.300 0.014 0.000 1.393 28 I CB -0.482 37.523 38.000 0.008 0.000 1.078 28 I HN 0.333 nan 8.210 nan 0.000 0.417 29 E N 0.952 121.164 120.200 0.019 0.000 2.058 29 E HA -0.301 4.047 4.350 -0.003 0.000 0.194 29 E C 2.191 178.809 176.600 0.029 0.000 0.997 29 E CA 1.412 57.825 56.400 0.022 0.000 0.801 29 E CB -0.173 29.541 29.700 0.023 0.000 0.746 29 E HN 0.249 nan 8.360 nan 0.000 0.450 30 R N 1.438 121.958 120.500 0.033 0.000 2.154 30 R HA -0.235 4.104 4.340 -0.003 0.000 0.248 30 R C 1.664 177.993 176.300 0.048 0.000 1.155 30 R CA 1.948 58.073 56.100 0.042 0.000 0.979 30 R CB -0.057 30.269 30.300 0.043 0.000 0.869 30 R HN 0.214 nan 8.270 nan 0.000 0.452 31 E N -0.592 119.634 120.200 0.044 0.000 2.033 31 E HA -0.107 4.242 4.350 -0.003 0.000 0.189 31 E C 1.957 178.600 176.600 0.072 0.000 0.979 31 E CA 1.403 57.836 56.400 0.054 0.000 0.802 31 E CB -0.013 29.708 29.700 0.037 0.000 0.763 31 E HN 0.313 nan 8.360 nan 0.000 0.449 32 V N 0.525 120.465 119.914 0.044 0.000 2.453 32 V HA -0.243 3.876 4.120 -0.003 0.000 0.252 32 V C 2.020 178.172 176.094 0.097 0.000 1.068 32 V CA 1.619 63.949 62.300 0.049 0.000 1.070 32 V CB -0.533 31.297 31.823 0.013 0.000 0.664 32 V HN 0.087 nan 8.190 nan 0.000 0.461 33 E N 0.716 120.952 120.200 0.062 0.000 2.028 33 E HA -0.050 4.298 4.350 -0.003 0.000 0.191 33 E C 2.207 178.832 176.600 0.042 0.000 0.988 33 E CA 1.498 57.918 56.400 0.034 0.000 0.799 33 E CB -0.465 29.241 29.700 0.009 0.000 0.755 33 E HN 0.629 nan 8.360 nan 0.000 0.447 34 L N 0.327 121.589 121.223 0.066 0.000 2.187 34 L HA -0.224 4.114 4.340 -0.003 0.000 0.213 34 L C 2.456 179.378 176.870 0.086 0.000 1.100 34 L CA 1.027 55.910 54.840 0.071 0.000 0.765 34 L CB -0.394 41.715 42.059 0.083 0.000 0.904 34 L HN 0.191 nan 8.230 nan 0.000 0.437 35 Y N 0.553 120.856 120.300 0.005 0.000 2.114 35 Y HA -0.286 4.263 4.550 -0.003 0.000 0.284 35 Y C 2.860 178.759 175.900 -0.001 0.000 1.143 35 Y CA 1.725 59.828 58.100 0.006 0.000 1.135 35 Y CB -0.194 38.267 38.460 0.001 0.000 0.980 35 Y HN -0.022 nan 8.280 nan 0.000 0.499 36 R N 0.205 120.725 120.500 0.033 0.000 2.080 36 R HA -0.175 4.164 4.340 -0.003 0.000 0.236 36 R C 2.330 178.560 176.300 -0.117 0.000 1.137 36 R CA 1.933 57.990 56.100 -0.070 0.000 0.943 36 R CB -0.603 29.685 30.300 -0.020 0.000 0.846 36 R HN 0.443 nan 8.270 nan 0.000 0.431 37 L N 0.965 122.132 121.223 -0.093 0.000 2.051 37 L HA -0.298 4.041 4.340 -0.003 0.000 0.214 37 L C 2.161 179.080 176.870 0.082 0.000 1.076 37 L CA 1.549 56.375 54.840 -0.023 0.000 0.758 37 L CB -0.786 41.280 42.059 0.012 0.000 0.890 37 L HN 0.397 nan 8.230 nan 0.000 0.433 38 N N 0.186 118.870 118.700 -0.027 0.000 2.148 38 N HA -0.164 4.574 4.740 -0.003 0.000 0.186 38 N C 1.811 177.245 175.510 -0.127 0.000 1.031 38 N CA 1.032 54.048 53.050 -0.056 0.000 0.848 38 N CB -0.076 38.352 38.487 -0.098 0.000 1.005 38 N HN 0.173 nan 8.380 nan 0.000 0.427 39 K N 0.528 120.754 120.400 -0.290 0.000 2.127 39 K HA -0.050 4.268 4.320 -0.003 0.000 0.208 39 K C 1.775 178.277 176.600 -0.162 0.000 1.047 39 K CA 1.249 57.363 56.287 -0.287 0.000 0.927 39 K CB 0.044 32.293 32.500 -0.418 0.000 0.716 39 K HN 0.053 nan 8.250 nan 0.000 0.450 40 M N 0.290 119.830 119.600 -0.100 0.000 2.388 40 M HA -0.015 4.464 4.480 -0.003 0.000 0.265 40 M C 1.921 178.189 176.300 -0.054 0.000 1.088 40 M CA 1.155 56.383 55.300 -0.120 0.000 1.134 40 M CB -0.529 32.093 32.600 0.037 0.000 1.384 40 M HN 0.162 nan 8.290 nan 0.000 0.447 41 K N 1.398 121.864 120.400 0.110 0.000 1.991 41 K HA -0.145 4.174 4.320 -0.003 0.000 0.212 41 K C -0.843 175.793 176.600 0.061 0.000 1.049 41 K CA 1.675 58.056 56.287 0.158 0.000 0.932 41 K CB -0.936 31.640 32.500 0.126 0.000 0.717 41 K HN 0.121 nan 8.250 nan 0.000 0.441 42 P HA -0.101 nan 4.420 nan 0.000 0.220 42 P C 1.475 178.734 177.300 -0.067 0.000 1.148 42 P CA 0.969 64.049 63.100 -0.034 0.000 0.803 42 P CB -0.001 31.671 31.700 -0.047 0.000 0.782 43 V N -0.894 118.941 119.914 -0.131 0.000 2.343 43 V HA -0.242 3.876 4.120 -0.003 0.000 0.247 43 V C 2.477 178.468 176.094 -0.172 0.000 1.051 43 V CA 1.809 63.989 62.300 -0.199 0.000 1.036 43 V CB -1.667 29.962 31.823 -0.324 0.000 0.654 43 V HN -0.027 nan 8.190 nan 0.000 0.451 44 Y N 0.314 120.607 120.300 -0.012 0.000 2.293 44 Y HA -0.114 4.435 4.550 -0.003 0.000 0.291 44 Y C 2.460 178.331 175.900 -0.048 0.000 1.137 44 Y CA 1.086 59.173 58.100 -0.021 0.000 1.202 44 Y CB -0.638 37.873 38.460 0.084 0.000 0.990 44 Y HN 0.271 nan 8.280 nan 0.000 0.537 45 E N 0.515 120.763 120.200 0.079 0.000 2.038 45 E HA -0.181 4.167 4.350 -0.003 0.000 0.195 45 E C 2.109 178.651 176.600 -0.097 0.000 1.000 45 E CA 1.652 58.046 56.400 -0.010 0.000 0.803 45 E CB 0.013 29.695 29.700 -0.030 0.000 0.750 45 E HN 0.209 nan 8.360 nan 0.000 0.448 46 K N 0.050 120.368 120.400 -0.136 0.000 1.965 46 K HA -0.166 4.153 4.320 -0.003 0.000 0.214 46 K C 2.293 178.677 176.600 -0.360 0.000 1.046 46 K CA 1.261 57.382 56.287 -0.277 0.000 0.944 46 K CB -0.737 31.635 32.500 -0.214 0.000 0.726 46 K HN 0.090 nan 8.250 nan 0.000 0.441 47 R N 1.195 121.592 120.500 -0.171 0.000 2.165 47 R HA -0.239 4.100 4.340 -0.003 0.000 0.254 47 R C 1.676 177.893 176.300 -0.138 0.000 1.153 47 R CA 2.332 58.385 56.100 -0.077 0.000 0.971 47 R CB -0.278 30.018 30.300 -0.007 0.000 0.878 47 R HN 0.211 nan 8.270 nan 0.000 0.449 48 D N -0.415 119.919 120.400 -0.110 0.000 2.117 48 D HA -0.089 4.549 4.640 -0.003 0.000 0.197 48 D C 1.780 177.993 176.300 -0.146 0.000 0.987 48 D CA 1.524 55.464 54.000 -0.100 0.000 0.829 48 D CB -0.293 40.504 40.800 -0.005 0.000 0.961 48 D HN 0.391 nan 8.370 nan 0.000 0.460 49 A N 0.266 122.967 122.820 -0.199 0.000 1.884 49 A HA -0.282 4.037 4.320 -0.003 0.000 0.219 49 A C 2.003 179.484 177.584 -0.171 0.000 1.197 49 A CA 1.618 53.523 52.037 -0.220 0.000 0.637 49 A CB -1.258 17.550 19.000 -0.320 0.000 0.827 49 A HN 0.253 nan 8.150 nan 0.000 0.450 50 Y N -0.423 119.797 120.300 -0.134 0.000 2.070 50 Y HA -0.171 4.377 4.550 -0.003 0.000 0.280 50 Y C 2.330 178.078 175.900 -0.252 0.000 1.148 50 Y CA 0.815 58.815 58.100 -0.165 0.000 1.125 50 Y CB -1.088 37.272 38.460 -0.167 0.000 0.975 50 Y HN 0.228 nan 8.280 nan 0.000 0.492 51 I N 0.224 120.659 120.570 -0.225 0.000 2.185 51 I HA -0.367 3.802 4.170 -0.003 0.000 0.246 51 I C 1.708 177.622 176.117 -0.339 0.000 1.088 51 I CA 1.763 62.709 61.300 -0.590 0.000 1.347 51 I CB -0.381 37.091 38.000 -0.881 0.000 1.041 51 I HN 0.247 nan 8.210 nan 0.000 0.415 52 D N 0.403 120.710 120.400 -0.155 0.000 2.310 52 D HA -0.138 4.500 4.640 -0.003 0.000 0.212 52 D C 1.888 178.171 176.300 -0.027 0.000 0.965 52 D CA 0.829 54.800 54.000 -0.049 0.000 0.879 52 D CB -0.215 40.565 40.800 -0.034 0.000 0.921 52 D HN 0.405 nan 8.370 nan 0.000 0.510 53 E N 0.112 120.289 120.200 -0.039 0.000 2.435 53 E HA 0.095 4.444 4.350 -0.003 0.000 0.195 53 E C 0.803 177.395 176.600 -0.013 0.000 1.029 53 E CA -0.049 56.346 56.400 -0.009 0.000 0.865 53 E CB 0.647 30.355 29.700 0.014 0.000 0.833 53 E HN 0.372 nan 8.360 nan 0.000 0.510 54 I N 1.569 122.106 120.570 -0.055 0.000 2.325 54 I HA 0.155 4.324 4.170 -0.003 0.000 0.291 54 I C 0.274 176.429 176.117 0.063 0.000 1.019 54 I CA -0.690 60.593 61.300 -0.028 0.000 1.302 54 I CB 1.315 39.234 38.000 -0.135 0.000 1.401 54 I HN -0.151 nan 8.210 nan 0.000 0.485 55 A N 5.494 128.373 122.820 0.099 0.000 2.488 55 A HA 0.182 4.501 4.320 -0.003 0.000 0.249 55 A C 0.907 178.611 177.584 0.200 0.000 1.083 55 A CA 0.104 52.224 52.037 0.139 0.000 0.768 55 A CB -0.089 18.981 19.000 0.115 0.000 1.017 55 A HN 0.927 nan 8.150 nan 0.000 0.496 56 E N 0.556 120.892 120.200 0.227 0.000 3.286 56 E HA -0.297 4.051 4.350 -0.003 0.000 0.292 56 E C 0.446 177.213 176.600 0.279 0.000 0.928 56 E CA 1.028 57.580 56.400 0.252 0.000 0.982 56 E CB -1.989 27.834 29.700 0.206 0.000 1.500 56 E HN 0.873 nan 8.360 nan 0.000 0.441 57 F N -0.196 119.797 119.950 0.071 0.000 2.065 57 F HA -0.245 4.280 4.527 -0.002 0.000 0.298 57 F C 2.009 177.773 175.800 -0.060 0.000 1.112 57 F CA 2.490 60.420 58.000 -0.118 0.000 1.212 57 F CB -0.309 38.389 39.000 -0.504 0.000 0.975 57 F HN 0.135 nan 8.300 nan 0.000 0.476 58 W N 0.842 122.330 121.300 0.314 0.000 2.418 58 W HA -0.034 4.624 4.660 -0.003 0.000 0.292 58 W C 2.581 179.155 176.519 0.093 0.000 1.213 58 W CA 1.056 58.510 57.345 0.182 0.000 1.283 58 W CB -0.468 29.124 29.460 0.219 0.000 1.119 58 W HN -0.076 nan 8.180 nan 0.000 0.542 59 K N 1.067 121.665 120.400 0.331 0.000 2.063 59 K HA -0.218 4.101 4.320 -0.003 0.000 0.208 59 K C 1.618 178.320 176.600 0.170 0.000 1.048 59 K CA 1.771 58.207 56.287 0.248 0.000 0.928 59 K CB -0.493 32.148 32.500 0.236 0.000 0.713 59 K HN 0.214 nan 8.250 nan 0.000 0.442 60 I N 0.559 121.192 120.570 0.106 0.000 2.233 60 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 60 I C 2.319 178.421 176.117 -0.025 0.000 1.093 60 I CA 0.593 61.901 61.300 0.012 0.000 1.380 60 I CB -0.103 37.874 38.000 -0.038 0.000 1.067 60 I HN -0.043 nan 8.210 nan 0.000 0.413 61 V N 1.224 121.088 119.914 -0.083 0.000 2.287 61 V HA -0.281 3.837 4.120 -0.003 0.000 0.248 61 V C 2.299 178.412 176.094 0.032 0.000 1.053 61 V CA 1.809 64.073 62.300 -0.060 0.000 1.027 61 V CB -0.465 31.258 31.823 -0.165 0.000 0.646 61 V HN 0.381 nan 8.190 nan 0.000 0.447 62 L N -0.452 120.817 121.223 0.077 0.000 2.376 62 L HA -0.047 4.292 4.340 -0.003 0.000 0.219 62 L C 2.215 179.251 176.870 0.276 0.000 1.133 62 L CA 0.931 55.783 54.840 0.020 0.000 0.816 62 L CB -0.329 41.678 42.059 -0.086 0.000 0.933 62 L HN 0.280 nan 8.230 nan 0.000 0.449 63 S N -1.118 114.713 115.700 0.219 0.000 2.503 63 S HA -0.081 4.387 4.470 -0.003 0.000 0.217 63 S C 1.731 176.363 174.600 0.053 0.000 0.999 63 S CA 0.196 58.481 58.200 0.141 0.000 0.914 63 S CB 0.315 63.520 63.200 0.009 0.000 0.782 63 S HN 0.349 nan 8.310 nan 0.000 0.520 64 Q N 1.690 121.516 119.800 0.044 0.000 2.123 64 Q HA -0.004 4.334 4.340 -0.003 0.000 0.196 64 Q C 0.798 176.802 176.000 0.007 0.000 0.958 64 Q CA 0.937 56.747 55.803 0.012 0.000 0.841 64 Q CB -0.297 28.446 28.738 0.009 0.000 0.915 64 Q HN 0.520 nan 8.270 nan 0.000 0.455 65 H N 1.372 120.368 119.070 -0.124 0.000 3.145 65 H HA -0.036 4.519 4.556 -0.003 0.000 0.288 65 H C 1.083 176.377 175.328 -0.056 0.000 0.969 65 H CA 0.642 56.533 56.048 -0.263 0.000 1.444 65 H CB 1.178 30.707 29.762 -0.387 0.000 1.500 65 H HN 0.269 nan 8.280 nan 0.000 0.552 66 V N 3.717 123.469 119.914 -0.270 0.000 2.346 66 V HA -0.162 3.957 4.120 -0.003 0.000 0.244 66 V C 2.271 178.395 176.094 0.051 0.000 1.037 66 V CA 2.172 64.428 62.300 -0.072 0.000 1.029 66 V CB -0.328 31.431 31.823 -0.107 0.000 0.663 66 V HN 0.754 nan 8.190 nan 0.000 0.454 67 S N -0.633 115.082 115.700 0.024 0.000 2.399 67 S HA -0.209 4.260 4.470 -0.003 0.000 0.231 67 S C 1.894 176.707 174.600 0.356 0.000 1.022 67 S CA 1.829 60.145 58.200 0.195 0.000 0.983 67 S CB -0.837 62.505 63.200 0.237 0.000 0.803 67 S HN 0.786 nan 8.310 nan 0.000 0.480 68 F N 2.669 122.829 119.950 0.351 0.000 2.126 68 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 68 F C 2.287 178.171 175.800 0.140 0.000 1.096 68 F CA 1.292 59.321 58.000 0.049 0.000 1.255 68 F CB -0.995 37.873 39.000 -0.221 0.000 0.997 68 F HN 0.264 nan 8.300 nan 0.000 0.479 69 A N 0.493 123.390 122.820 0.128 0.000 2.042 69 A HA -0.269 4.049 4.320 -0.003 0.000 0.222 69 A C 1.954 179.508 177.584 -0.050 0.000 1.167 69 A CA 2.039 54.140 52.037 0.106 0.000 0.649 69 A CB -0.930 18.232 19.000 0.269 0.000 0.809 69 A HN 0.572 nan 8.150 nan 0.000 0.457 70 N N -1.434 117.235 118.700 -0.052 0.000 2.331 70 N HA -0.078 4.660 4.740 -0.003 0.000 0.180 70 N C 1.140 176.510 175.510 -0.233 0.000 1.019 70 N CA 1.172 54.136 53.050 -0.143 0.000 0.881 70 N CB -0.470 37.888 38.487 -0.215 0.000 0.972 70 N HN 0.703 nan 8.380 nan 0.000 0.435 71 Y N 0.782 120.904 120.300 -0.297 0.000 2.516 71 Y HA 0.162 4.712 4.550 -0.001 0.000 0.291 71 Y C 1.253 177.014 175.900 -0.231 0.000 1.131 71 Y CA 0.064 57.996 58.100 -0.280 0.000 1.281 71 Y CB 0.169 38.437 38.460 -0.320 0.000 1.013 71 Y HN 0.035 nan 8.280 nan 0.000 0.554 72 I N -3.450 117.031 120.570 -0.149 0.000 3.074 72 I HA 0.509 4.678 4.170 -0.003 0.000 0.310 72 I C -0.500 175.564 176.117 -0.089 0.000 1.153 72 I CA -1.558 59.665 61.300 -0.128 0.000 0.993 72 I CB 1.674 39.475 38.000 -0.332 0.000 1.237 72 I HN -0.405 nan 8.210 nan 0.000 0.443 73 R N 2.490 122.973 120.500 -0.029 0.000 2.623 73 R HA 0.172 4.510 4.340 -0.003 0.000 0.271 73 R C 1.096 177.445 176.300 0.082 0.000 1.043 73 R CA 0.685 56.799 56.100 0.023 0.000 1.083 73 R CB 1.038 31.361 30.300 0.039 0.000 0.974 73 R HN 0.962 nan 8.270 nan 0.000 0.436 74 A N 2.370 125.271 122.820 0.134 0.000 1.917 74 A HA -0.244 4.075 4.320 -0.003 0.000 0.219 74 A C 2.173 179.928 177.584 0.284 0.000 1.182 74 A CA 2.285 54.472 52.037 0.249 0.000 0.633 74 A CB -0.575 18.511 19.000 0.144 0.000 0.819 74 A HN 0.852 nan 8.150 nan 0.000 0.448 75 S N 0.146 115.967 115.700 0.202 0.000 2.400 75 S HA -0.197 4.272 4.470 -0.003 0.000 0.232 75 S C 1.232 175.982 174.600 0.249 0.000 1.025 75 S CA 1.456 59.791 58.200 0.225 0.000 0.993 75 S CB -0.616 62.752 63.200 0.280 0.000 0.808 75 S HN 0.519 nan 8.310 nan 0.000 0.478 76 D N 0.709 121.268 120.400 0.265 0.000 2.354 76 D HA -0.003 4.635 4.640 -0.003 0.000 0.216 76 D C 1.072 177.379 176.300 0.012 0.000 0.970 76 D CA 0.589 54.716 54.000 0.212 0.000 0.905 76 D CB -0.466 40.337 40.800 0.004 0.000 0.903 76 D HN 0.470 nan 8.370 nan 0.000 0.508 77 F N 1.018 120.990 119.950 0.036 0.000 2.325 77 F HA -0.036 4.489 4.527 -0.003 0.000 0.299 77 F C 2.283 178.048 175.800 -0.060 0.000 1.090 77 F CA 0.658 58.676 58.000 0.030 0.000 1.392 77 F CB 0.002 39.027 39.000 0.043 0.000 1.053 77 F HN -0.146 nan 8.300 nan 0.000 0.521 78 K N -0.366 119.982 120.400 -0.087 0.000 2.147 78 K HA -0.200 4.119 4.320 -0.003 0.000 0.205 78 K C 1.485 177.868 176.600 -0.362 0.000 1.049 78 K CA 1.596 57.695 56.287 -0.314 0.000 0.936 78 K CB -0.200 31.926 32.500 -0.622 0.000 0.722 78 K HN 0.284 nan 8.250 nan 0.000 0.446 79 Y N -0.173 120.131 120.300 0.006 0.000 2.476 79 Y HA 0.128 4.676 4.550 -0.003 0.000 0.283 79 Y C 1.966 177.915 175.900 0.082 0.000 1.109 79 Y CA -0.004 58.041 58.100 -0.091 0.000 1.246 79 Y CB -0.056 38.154 38.460 -0.417 0.000 1.068 79 Y HN -0.070 nan 8.280 nan 0.000 0.552 80 I N 0.142 120.812 120.570 0.166 0.000 2.546 80 I HA -0.221 3.947 4.170 -0.003 0.000 0.255 80 I C 1.138 177.390 176.117 0.226 0.000 1.163 80 I CA 1.147 62.556 61.300 0.182 0.000 1.457 80 I CB -0.155 37.873 38.000 0.047 0.000 1.092 80 I HN 0.117 nan 8.210 nan 0.000 0.434 81 D N 0.350 120.888 120.400 0.230 0.000 2.354 81 D HA -0.148 4.490 4.640 -0.003 0.000 0.216 81 D C 1.753 178.163 176.300 0.184 0.000 0.970 81 D CA 1.348 55.481 54.000 0.221 0.000 0.905 81 D CB -0.134 40.780 40.800 0.191 0.000 0.903 81 D HN 0.357 nan 8.370 nan 0.000 0.508 82 T N -2.078 112.547 114.554 0.118 0.000 3.223 82 T HA 0.250 4.598 4.350 -0.003 0.000 0.259 82 T C 0.604 175.220 174.700 -0.140 0.000 1.015 82 T CA -0.426 61.532 62.100 -0.236 0.000 0.908 82 T CB -0.539 68.213 68.868 -0.192 0.000 1.054 82 T HN -0.022 nan 8.240 nan 0.000 0.567 83 I N 2.328 122.923 120.570 0.042 0.000 2.287 83 I HA 0.258 4.427 4.170 -0.003 0.000 0.290 83 I C 0.413 176.632 176.117 0.169 0.000 1.069 83 I CA -0.621 60.660 61.300 -0.032 0.000 1.237 83 I CB 1.047 39.005 38.000 -0.070 0.000 1.418 83 I HN 0.096 nan 8.210 nan 0.000 0.481 84 D N 4.712 125.238 120.400 0.209 0.000 2.224 84 D HA -0.036 4.602 4.640 -0.003 0.000 0.205 84 D C 0.702 177.200 176.300 0.329 0.000 0.965 84 D CA 1.400 55.615 54.000 0.358 0.000 0.852 84 D CB 0.423 41.505 40.800 0.471 0.000 0.947 84 D HN 0.449 nan 8.370 nan 0.000 0.494 85 K N -0.333 120.108 120.400 0.068 0.000 2.562 85 K HA 0.466 4.784 4.320 -0.003 0.000 0.267 85 K C -1.901 174.339 176.600 -0.600 0.000 0.938 85 K CA -0.503 55.687 56.287 -0.161 0.000 0.840 85 K CB 1.756 34.234 32.500 -0.035 0.000 1.390 85 K HN -0.223 nan 8.250 nan 0.000 0.428 86 I N 2.895 122.874 120.570 -0.985 0.000 2.512 86 I HA 0.332 4.501 4.170 -0.003 0.000 0.287 86 I C -1.242 174.500 176.117 -0.627 0.000 1.069 86 I CA -0.878 59.779 61.300 -1.072 0.000 1.056 86 I CB 2.119 39.180 38.000 -1.565 0.000 1.229 86 I HN 0.391 nan 8.210 nan 0.000 0.429 87 K N 5.618 125.666 120.400 -0.586 0.000 2.507 87 K HA 0.608 4.927 4.320 -0.003 0.000 0.252 87 K C -1.686 174.466 176.600 -0.746 0.000 0.943 87 K CA -0.447 55.550 56.287 -0.484 0.000 0.808 87 K CB 1.838 34.154 32.500 -0.306 0.000 1.142 87 K HN 0.323 nan 8.250 nan 0.000 0.426 88 V N 4.658 123.817 119.914 -1.259 0.000 2.435 88 V HA 0.465 4.583 4.120 -0.003 0.000 0.290 88 V C -0.622 174.823 176.094 -1.082 0.000 1.030 88 V CA -0.583 60.990 62.300 -1.212 0.000 0.881 88 V CB 1.564 32.415 31.823 -1.620 0.000 0.983 88 V HN 0.774 nan 8.190 nan 0.000 0.445 89 E N 4.468 124.252 120.200 -0.694 0.000 2.218 89 E HA 0.287 4.636 4.350 -0.003 0.000 0.263 89 E C -1.497 174.928 176.600 -0.293 0.000 0.879 89 E CA -0.589 55.514 56.400 -0.495 0.000 0.762 89 E CB 1.929 31.470 29.700 -0.266 0.000 1.166 89 E HN 0.568 nan 8.360 nan 0.000 0.415 90 W N 4.719 126.016 121.300 -0.006 0.000 2.387 90 W HA 0.179 4.837 4.660 -0.003 0.000 0.310 90 W C 1.149 177.673 176.519 0.008 0.000 1.181 90 W CA -0.675 56.699 57.345 0.048 0.000 1.333 90 W CB 0.247 29.747 29.460 0.066 0.000 1.286 90 W HN 0.636 nan 8.180 nan 0.000 0.455 91 L N 3.475 124.775 121.223 0.129 0.000 2.127 91 L HA -0.230 4.108 4.340 -0.003 0.000 0.211 91 L C 2.451 179.397 176.870 0.126 0.000 1.089 91 L CA 1.416 56.208 54.840 -0.080 0.000 0.757 91 L CB -1.002 40.652 42.059 -0.675 0.000 0.899 91 L HN 0.489 nan 8.230 nan 0.000 0.434 92 A N 0.262 123.205 122.820 0.204 0.000 2.148 92 A HA -0.184 4.134 4.320 -0.003 0.000 0.222 92 A C 2.235 179.934 177.584 0.192 0.000 1.161 92 A CA 1.472 53.649 52.037 0.233 0.000 0.662 92 A CB -0.589 18.521 19.000 0.184 0.000 0.799 92 A HN 0.436 nan 8.150 nan 0.000 0.466 93 L N -0.391 120.939 121.223 0.177 0.000 2.102 93 L HA -0.066 4.273 4.340 -0.003 0.000 0.202 93 L C 1.384 178.331 176.870 0.128 0.000 1.076 93 L CA 0.911 55.834 54.840 0.139 0.000 0.761 93 L CB -0.526 41.613 42.059 0.133 0.000 0.921 93 L HN 0.605 nan 8.230 nan 0.000 0.444 94 E N 1.742 122.027 120.200 0.142 0.000 1.999 94 E HA 0.222 4.570 4.350 -0.003 0.000 0.296 94 E C -0.213 176.506 176.600 0.198 0.000 1.187 94 E CA 0.280 56.765 56.400 0.142 0.000 1.229 94 E CB -0.166 29.609 29.700 0.124 0.000 1.131 94 E HN 0.289 nan 8.360 nan 0.000 0.478 95 S N 1.555 117.342 115.700 0.145 0.000 2.772 95 S HA -0.133 4.336 4.470 -0.003 0.000 0.857 95 S C 0.376 175.041 174.600 0.108 0.000 0.842 95 S CA 0.036 58.298 58.200 0.103 0.000 1.520 95 S CB -0.870 62.366 63.200 0.061 0.000 1.093 95 S HN 0.751 nan 8.310 nan 0.000 0.224 96 E N 2.803 123.037 120.200 0.057 0.000 2.505 96 E HA 0.000 4.349 4.350 -0.003 0.000 0.197 96 E C 1.000 177.604 176.600 0.006 0.000 1.111 96 E CA 0.387 56.819 56.400 0.053 0.000 0.887 96 E CB -0.177 29.545 29.700 0.038 0.000 0.913 96 E HN 0.653 nan 8.360 nan 0.000 0.517 97 M N 0.632 120.184 119.600 -0.080 0.000 2.581 97 M HA 0.200 4.679 4.480 -0.003 0.000 0.224 97 M C -1.211 174.881 176.300 -0.346 0.000 1.171 97 M CA 0.099 55.262 55.300 -0.229 0.000 0.993 97 M CB -0.082 32.311 32.600 -0.346 0.000 1.685 97 M HN 0.029 nan 8.290 nan 0.000 0.479 98 Y N -1.288 119.040 120.300 0.047 0.000 2.545 98 Y HA 0.404 4.952 4.550 -0.003 0.000 0.348 98 Y C -0.250 175.691 175.900 0.068 0.000 1.002 98 Y CA -2.142 55.993 58.100 0.058 0.000 1.039 98 Y CB 0.946 39.448 38.460 0.071 0.000 1.271 98 Y HN -0.121 nan 8.280 nan 0.000 0.467 99 D N 0.363 120.932 120.400 0.282 0.000 2.350 99 D HA 0.007 4.646 4.640 -0.003 0.000 0.249 99 D C 1.204 177.610 176.300 0.176 0.000 1.119 99 D CA 0.500 54.610 54.000 0.183 0.000 0.886 99 D CB 1.777 42.672 40.800 0.159 0.000 1.195 99 D HN 0.702 nan 8.370 nan 0.000 0.437 100 T N 3.026 117.657 114.554 0.129 0.000 2.918 100 T HA -0.177 4.172 4.350 -0.003 0.000 0.271 100 T C 1.537 176.289 174.700 0.087 0.000 1.104 100 T CA 1.384 63.540 62.100 0.093 0.000 1.114 100 T CB 0.022 68.922 68.868 0.053 0.000 0.855 100 T HN 0.370 nan 8.240 nan 0.000 0.518 101 R N 0.492 121.073 120.500 0.135 0.000 2.317 101 R HA 0.170 4.508 4.340 -0.003 0.000 0.208 101 R C -0.192 176.306 176.300 0.330 0.000 0.914 101 R CA -0.145 56.069 56.100 0.191 0.000 1.060 101 R CB 0.338 30.742 30.300 0.175 0.000 1.015 101 R HN 0.366 nan 8.270 nan 0.000 0.498 102 D N 0.645 121.203 120.400 0.263 0.000 2.283 102 D HA 0.270 4.908 4.640 -0.003 0.000 0.248 102 D C -0.227 176.268 176.300 0.325 0.000 1.072 102 D CA 0.221 54.328 54.000 0.177 0.000 0.929 102 D CB 0.999 41.832 40.800 0.055 0.000 1.182 102 D HN -0.081 nan 8.370 nan 0.000 0.433 103 F N -2.021 118.013 119.950 0.141 0.000 2.725 103 F HA 0.428 4.953 4.527 -0.003 0.000 0.309 103 F C -1.086 174.745 175.800 0.050 0.000 1.132 103 F CA -1.216 56.847 58.000 0.106 0.000 0.957 103 F CB 0.614 39.752 39.000 0.229 0.000 1.286 103 F HN 0.184 nan 8.300 nan 0.000 0.440 104 S N 2.139 117.934 115.700 0.158 0.000 2.568 104 S HA 0.901 5.370 4.470 -0.003 0.000 0.302 104 S C -1.081 173.559 174.600 0.066 0.000 1.082 104 S CA -0.725 57.522 58.200 0.079 0.000 1.009 104 S CB 1.778 64.938 63.200 -0.067 0.000 1.069 104 S HN 0.777 nan 8.310 nan 0.000 0.500 105 I N 1.977 122.592 120.570 0.075 0.000 2.447 105 I HA 0.338 4.506 4.170 -0.003 0.000 0.287 105 I C -0.675 175.318 176.117 -0.207 0.000 1.023 105 I CA -0.514 60.699 61.300 -0.145 0.000 1.083 105 I CB 2.229 40.205 38.000 -0.039 0.000 1.245 105 I HN 0.614 nan 8.210 nan 0.000 0.434 106 T N 5.997 120.300 114.554 -0.418 0.000 2.779 106 T HA 0.602 4.950 4.350 -0.003 0.000 0.280 106 T C -0.618 173.783 174.700 -0.498 0.000 0.987 106 T CA -0.306 61.624 62.100 -0.284 0.000 0.966 106 T CB 0.819 69.561 68.868 -0.210 0.000 0.933 106 T HN 0.131 nan 8.240 nan 0.000 0.442 107 F N 1.846 121.690 119.950 -0.176 0.000 2.522 107 F HA 0.435 4.961 4.527 -0.003 0.000 0.324 107 F C 0.578 176.225 175.800 -0.256 0.000 1.077 107 F CA -0.965 56.843 58.000 -0.320 0.000 0.944 107 F CB 1.520 40.307 39.000 -0.354 0.000 1.175 107 F HN 0.498 nan 8.300 nan 0.000 0.468 108 H N 3.360 122.272 119.070 -0.264 0.000 2.658 108 H HA 0.403 4.958 4.556 -0.003 0.000 0.337 108 H C -1.786 173.387 175.328 -0.258 0.000 1.009 108 H CA -0.711 55.241 56.048 -0.160 0.000 1.231 108 H CB 1.074 30.800 29.762 -0.060 0.000 1.508 108 H HN 0.494 nan 8.280 nan 0.000 0.517 109 F N 3.762 123.464 119.950 -0.414 0.000 2.436 109 F HA 0.142 4.667 4.527 -0.003 0.000 0.340 109 F C 1.064 176.599 175.800 -0.442 0.000 1.113 109 F CA -0.859 56.982 58.000 -0.265 0.000 1.022 109 F CB 1.096 40.096 39.000 0.000 0.000 1.128 109 F HN 0.658 nan 8.300 nan 0.000 0.466 110 H N 0.729 119.829 119.070 0.049 0.000 2.538 110 H HA 0.483 5.038 4.556 -0.002 0.000 0.286 110 H C 0.842 176.189 175.328 0.032 0.000 1.035 110 H CA -0.663 55.406 56.048 0.034 0.000 1.169 110 H CB -0.620 29.229 29.762 0.146 0.000 1.417 110 H HN 0.801 nan 8.280 nan 0.000 0.567 111 G N 0.178 108.991 108.800 0.021 0.000 2.801 111 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.244 111 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.244 111 G C -0.570 174.478 174.900 0.247 0.000 1.385 111 G CA 0.039 45.094 45.100 -0.075 0.000 0.894 111 G HN 0.526 nan 8.290 nan 0.000 0.562 112 I N -0.822 119.867 120.570 0.198 0.000 2.752 112 I HA 0.240 4.409 4.170 -0.003 0.000 0.295 112 I C -0.114 176.087 176.117 0.140 0.000 1.219 112 I CA -1.018 60.420 61.300 0.230 0.000 1.030 112 I CB 2.034 40.216 38.000 0.304 0.000 1.259 112 I HN 0.457 nan 8.210 nan 0.000 0.423 113 E N 3.156 123.425 120.200 0.115 0.000 2.694 113 E HA 0.009 4.357 4.350 -0.003 0.000 0.250 113 E C 1.045 177.692 176.600 0.078 0.000 0.963 113 E CA 1.246 57.694 56.400 0.079 0.000 0.949 113 E CB 0.422 30.163 29.700 0.069 0.000 0.911 113 E HN 0.920 nan 8.360 nan 0.000 0.500 114 G N 4.011 112.844 108.800 0.056 0.000 2.258 114 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.274 114 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.274 114 G C 0.558 175.497 174.900 0.066 0.000 1.021 114 G CA 1.086 46.217 45.100 0.051 0.000 0.798 114 G HN 0.635 nan 8.290 nan 0.000 0.507 115 D N -2.274 118.179 120.400 0.089 0.000 2.548 115 D HA 0.256 4.895 4.640 -0.003 0.000 0.223 115 D C 0.074 176.447 176.300 0.122 0.000 1.346 115 D CA -0.014 54.052 54.000 0.110 0.000 1.318 115 D CB 0.140 41.044 40.800 0.173 0.000 1.669 115 D HN 0.244 nan 8.370 nan 0.000 0.416 116 F N 1.713 121.641 119.950 -0.036 0.000 2.482 116 F HA 0.616 5.142 4.527 -0.002 0.000 0.331 116 F C -0.202 175.553 175.800 -0.074 0.000 1.115 116 F CA -0.991 56.926 58.000 -0.138 0.000 0.955 116 F CB 1.455 40.386 39.000 -0.115 0.000 1.136 116 F HN -0.328 nan 8.300 nan 0.000 0.452 117 K N 3.070 123.127 120.400 -0.573 0.000 2.138 117 K HA 0.161 4.480 4.320 -0.003 0.000 0.251 117 K C -0.208 175.941 176.600 -0.752 0.000 1.015 117 K CA -0.202 55.781 56.287 -0.508 0.000 0.917 117 K CB 0.446 32.746 32.500 -0.332 0.000 1.021 117 K HN 0.678 nan 8.250 nan 0.000 0.485 118 E N 2.409 122.381 120.200 -0.381 0.000 2.301 118 E HA 0.133 4.481 4.350 -0.003 0.000 0.275 118 E C -1.132 175.328 176.600 -0.234 0.000 1.030 118 E CA -0.129 56.099 56.400 -0.287 0.000 0.852 118 E CB 0.856 30.498 29.700 -0.097 0.000 1.060 118 E HN 0.627 nan 8.360 nan 0.000 0.401 119 Q N 2.312 121.991 119.800 -0.202 0.000 2.776 119 Q HA 0.259 4.597 4.340 -0.003 0.000 0.289 119 Q C -1.525 174.506 176.000 0.053 0.000 0.912 119 Q CA -0.966 54.795 55.803 -0.070 0.000 0.789 119 Q CB 1.016 29.685 28.738 -0.115 0.000 1.498 119 Q HN 0.386 nan 8.270 nan 0.000 0.408 120 Q N 1.296 121.167 119.800 0.119 0.000 2.290 120 Q HA 0.614 4.953 4.340 -0.003 0.000 0.269 120 Q C -1.917 174.142 176.000 0.100 0.000 1.016 120 Q CA -0.565 55.344 55.803 0.177 0.000 0.754 120 Q CB 2.308 31.182 28.738 0.227 0.000 1.247 120 Q HN 0.543 nan 8.270 nan 0.000 0.451 121 V N 2.639 122.625 119.914 0.120 0.000 2.680 121 V HA 0.606 4.724 4.120 -0.003 0.000 0.309 121 V C -0.412 175.728 176.094 0.078 0.000 1.052 121 V CA -0.660 61.650 62.300 0.016 0.000 0.908 121 V CB 2.193 33.892 31.823 -0.207 0.000 1.001 121 V HN 0.843 nan 8.190 nan 0.000 0.431 122 T N 4.023 118.589 114.554 0.020 0.000 2.864 122 T HA 0.358 4.706 4.350 -0.003 0.000 0.310 122 T C -0.425 174.283 174.700 0.013 0.000 1.040 122 T CA -0.477 61.639 62.100 0.026 0.000 0.977 122 T CB 0.779 69.629 68.868 -0.031 0.000 0.976 122 T HN 0.644 nan 8.240 nan 0.000 0.459 123 K N 3.017 123.467 120.400 0.084 0.000 2.156 123 K HA 0.637 4.955 4.320 -0.003 0.000 0.271 123 K C -0.826 175.647 176.600 -0.210 0.000 0.995 123 K CA -0.592 55.646 56.287 -0.081 0.000 0.890 123 K CB 0.900 33.345 32.500 -0.092 0.000 1.073 123 K HN 0.297 nan 8.250 nan 0.000 0.454 124 V N 5.254 124.935 119.914 -0.388 0.000 2.435 124 V HA 0.444 4.562 4.120 -0.003 0.000 0.290 124 V C -0.911 174.825 176.094 -0.597 0.000 1.030 124 V CA -0.655 61.434 62.300 -0.351 0.000 0.881 124 V CB 0.875 32.567 31.823 -0.218 0.000 0.983 124 V HN 0.596 nan 8.190 nan 0.000 0.445 125 F N 3.686 123.439 119.950 -0.329 0.000 2.493 125 F HA 0.670 5.196 4.527 -0.002 0.000 0.329 125 F C 0.172 175.746 175.800 -0.377 0.000 1.126 125 F CA -0.468 57.307 58.000 -0.375 0.000 0.937 125 F CB 1.965 40.539 39.000 -0.709 0.000 1.146 125 F HN 0.541 nan 8.300 nan 0.000 0.442 126 Q N 2.800 122.605 119.800 0.008 0.000 2.377 126 Q HA 0.607 4.945 4.340 -0.003 0.000 0.279 126 Q C -1.307 174.762 176.000 0.116 0.000 1.049 126 Q CA -1.016 54.816 55.803 0.047 0.000 0.825 126 Q CB 2.658 31.444 28.738 0.080 0.000 1.401 126 Q HN 0.580 nan 8.270 nan 0.000 0.404 127 I N 2.016 122.665 120.570 0.132 0.000 2.648 127 I HA 0.128 4.296 4.170 -0.003 0.000 0.284 127 I C 0.014 176.198 176.117 0.111 0.000 1.153 127 I CA 0.026 61.407 61.300 0.136 0.000 1.426 127 I CB 0.372 38.454 38.000 0.136 0.000 1.381 127 I HN 0.374 nan 8.210 nan 0.000 0.571 128 K N 6.359 126.818 120.400 0.098 0.000 2.259 128 K HA 0.376 4.695 4.320 -0.003 0.000 0.249 128 K C -0.519 176.119 176.600 0.063 0.000 0.942 128 K CA -0.929 55.400 56.287 0.070 0.000 0.816 128 K CB 1.858 34.389 32.500 0.052 0.000 1.155 128 K HN 0.414 nan 8.250 nan 0.000 0.428 129 K N 0.473 120.902 120.400 0.049 0.000 2.202 129 K HA 0.632 4.950 4.320 -0.003 0.000 0.264 129 K C 0.361 176.984 176.600 0.038 0.000 1.010 129 K CA -0.512 55.801 56.287 0.043 0.000 0.940 129 K CB 0.685 33.205 32.500 0.033 0.000 0.983 129 K HN 0.685 nan 8.250 nan 0.000 0.475 137 G N 2.142 110.985 108.800 0.072 0.000 3.172 137 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.686 137 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.686 137 G C -0.538 174.426 174.900 0.106 0.000 1.009 137 G CA -0.159 44.992 45.100 0.085 0.000 0.787 137 G HN 0.263 nan 8.290 nan 0.000 0.559 138 I N 2.400 123.039 120.570 0.115 0.000 2.664 138 I HA 0.747 4.915 4.170 -0.003 0.000 0.308 138 I C 0.403 176.632 176.117 0.187 0.000 0.984 138 I CA -1.384 60.007 61.300 0.152 0.000 1.213 138 I CB 1.336 39.423 38.000 0.145 0.000 1.379 138 I HN 0.677 nan 8.210 nan 0.000 0.501 139 L N 5.964 127.342 121.223 0.259 0.000 2.305 139 L HA 0.407 4.745 4.340 -0.003 0.000 0.281 139 L C -0.049 177.084 176.870 0.438 0.000 1.085 139 L CA 0.455 55.488 54.840 0.322 0.000 0.813 139 L CB 1.132 43.397 42.059 0.344 0.000 1.157 139 L HN 0.775 nan 8.230 nan 0.000 0.436 140 T N 0.943 115.701 114.554 0.339 0.000 2.887 140 T HA 0.811 5.159 4.350 -0.003 0.000 0.292 140 T C -0.440 174.403 174.700 0.238 0.000 1.087 140 T CA -0.599 61.633 62.100 0.220 0.000 1.009 140 T CB 1.664 70.542 68.868 0.018 0.000 1.203 140 T HN 0.650 nan 8.240 nan 0.000 0.518 141 S N -0.801 114.914 115.700 0.026 0.000 2.720 141 S HA 0.663 5.132 4.470 -0.003 0.000 0.287 141 S C -1.857 172.633 174.600 -0.184 0.000 1.168 141 S CA -0.706 57.405 58.200 -0.148 0.000 0.832 141 S CB 1.913 64.948 63.200 -0.274 0.000 1.166 141 S HN 0.998 nan 8.310 nan 0.000 0.493 142 E N 0.880 120.952 120.200 -0.214 0.000 2.238 142 E HA 0.646 4.994 4.350 -0.003 0.000 0.267 142 E C -2.762 173.761 176.600 -0.129 0.000 0.887 142 E CA -2.347 53.966 56.400 -0.145 0.000 0.769 142 E CB 1.747 31.378 29.700 -0.114 0.000 1.187 142 E HN 0.315 nan 8.360 nan 0.000 0.416 143 P HA 0.050 nan 4.420 nan 0.000 0.269 143 P C -1.212 176.074 177.300 -0.024 0.000 1.215 143 P CA -0.238 62.849 63.100 -0.022 0.000 0.780 143 P CB 0.551 32.258 31.700 0.011 0.000 0.898 144 V N -1.000 118.920 119.914 0.010 0.000 2.932 144 V HA 0.645 4.764 4.120 -0.003 0.000 0.307 144 V C -2.856 173.237 176.094 -0.002 0.000 1.147 144 V CA -2.678 59.612 62.300 -0.017 0.000 0.951 144 V CB 1.411 33.205 31.823 -0.048 0.000 1.031 144 V HN 0.279 nan 8.190 nan 0.000 0.426 145 P HA 0.707 nan 4.420 nan 0.000 0.274 145 P C -0.799 176.475 177.300 -0.044 0.000 1.231 145 P CA -0.089 63.012 63.100 0.001 0.000 0.790 145 P CB 0.953 32.645 31.700 -0.013 0.000 0.951 146 I N -0.488 120.100 120.570 0.030 0.000 2.785 146 I HA 0.183 4.351 4.170 -0.003 0.000 0.293 146 I C -1.088 175.101 176.117 0.120 0.000 1.446 146 I CA -0.561 60.728 61.300 -0.019 0.000 1.028 146 I CB 2.027 39.931 38.000 -0.161 0.000 1.349 146 I HN 0.114 nan 8.210 nan 0.000 0.438 147 E N 6.236 126.447 120.200 0.018 0.000 1.893 147 E HA 0.089 4.437 4.350 -0.003 0.000 0.269 147 E C -1.403 175.207 176.600 0.015 0.000 1.129 147 E CA -0.232 56.186 56.400 0.030 0.000 0.904 147 E CB 0.225 29.879 29.700 -0.076 0.000 1.077 147 E HN 0.345 nan 8.360 nan 0.000 0.407 148 W N 3.474 124.594 121.300 -0.300 0.000 2.274 148 W HA 0.038 4.696 4.660 -0.003 0.000 0.345 148 W C -1.700 174.477 176.519 -0.570 0.000 1.265 148 W CA -1.262 55.715 57.345 -0.613 0.000 1.293 148 W CB -0.690 28.557 29.460 -0.354 0.000 1.175 148 W HN 0.360 nan 8.180 nan 0.000 0.577 149 P HA -0.083 nan 4.420 nan 0.000 0.269 149 P C 0.611 177.752 177.300 -0.264 0.000 1.215 149 P CA 0.069 62.764 63.100 -0.675 0.000 0.780 149 P CB 0.552 31.270 31.700 -1.637 0.000 0.898 150 Q N 0.998 120.731 119.800 -0.112 0.000 2.224 150 Q HA -0.123 4.216 4.340 -0.003 0.000 0.203 150 Q C 1.480 177.504 176.000 0.039 0.000 0.970 150 Q CA 1.451 57.248 55.803 -0.011 0.000 0.865 150 Q CB -0.128 28.620 28.738 0.017 0.000 0.922 150 Q HN 0.405 nan 8.270 nan 0.000 0.445 151 S N -0.096 115.628 115.700 0.039 0.000 2.383 151 S HA -0.104 4.365 4.470 -0.003 0.000 0.227 151 S C 0.694 175.480 174.600 0.311 0.000 1.026 151 S CA 0.673 58.974 58.200 0.168 0.000 0.981 151 S CB -0.150 63.188 63.200 0.231 0.000 0.818 151 S HN 0.428 nan 8.310 nan 0.000 0.472 152 Y N 2.647 122.973 120.300 0.044 0.000 2.506 152 Y HA 0.154 4.703 4.550 -0.002 0.000 0.333 152 Y C 1.240 177.193 175.900 0.087 0.000 1.177 152 Y CA -1.314 56.841 58.100 0.092 0.000 1.292 152 Y CB -1.359 37.168 38.460 0.111 0.000 1.124 152 Y HN 0.159 nan 8.280 nan 0.000 0.507 153 D N -0.311 120.202 120.400 0.187 0.000 2.084 153 D HA -0.193 4.445 4.640 -0.003 0.000 0.194 153 D C 2.302 178.644 176.300 0.071 0.000 0.990 153 D CA 1.921 55.977 54.000 0.092 0.000 0.826 153 D CB -0.298 40.537 40.800 0.059 0.000 0.971 153 D HN 0.354 nan 8.370 nan 0.000 0.453 154 S N 1.056 116.805 115.700 0.082 0.000 2.380 154 S HA -0.222 4.247 4.470 -0.003 0.000 0.229 154 S C 1.987 176.615 174.600 0.047 0.000 1.043 154 S CA 1.567 59.800 58.200 0.056 0.000 1.038 154 S CB -0.871 62.364 63.200 0.058 0.000 0.872 154 S HN 0.545 nan 8.310 nan 0.000 0.456 155 I N -1.276 119.333 120.570 0.065 0.000 3.855 155 I HA 0.360 4.529 4.170 -0.003 0.000 0.327 155 I C 0.163 176.302 176.117 0.037 0.000 1.359 155 I CA -0.587 60.748 61.300 0.059 0.000 1.142 155 I CB -0.440 37.584 38.000 0.040 0.000 1.041 155 I HN 0.037 nan 8.210 nan 0.000 0.403 156 N N 3.882 122.560 118.700 -0.037 0.000 2.420 156 N HA 0.160 4.899 4.740 -0.003 0.000 0.262 156 N C -1.367 173.953 175.510 -0.317 0.000 1.144 156 N CA -1.669 51.190 53.050 -0.318 0.000 0.952 156 N CB 1.266 39.612 38.487 -0.235 0.000 1.081 156 N HN 0.101 nan 8.380 nan 0.000 0.480 157 P HA -0.105 nan 4.420 nan 0.000 0.216 157 P C -0.057 177.157 177.300 -0.144 0.000 1.150 157 P CA 1.252 64.294 63.100 -0.097 0.000 0.837 157 P CB 0.384 32.086 31.700 0.003 0.000 0.786 158 D N -0.769 119.469 120.400 -0.270 0.000 2.352 158 D HA 0.091 4.730 4.640 -0.003 0.000 0.236 158 D C 1.025 177.235 176.300 -0.149 0.000 1.148 158 D CA 0.106 53.995 54.000 -0.186 0.000 0.844 158 D CB 0.051 40.733 40.800 -0.198 0.000 0.933 158 D HN 0.130 nan 8.370 nan 0.000 0.507 159 L N 0.460 121.602 121.223 -0.134 0.000 3.386 159 L HA 0.322 4.660 4.340 -0.003 0.000 0.307 159 L C -0.255 176.581 176.870 -0.056 0.000 1.235 159 L CA 0.164 54.952 54.840 -0.088 0.000 1.056 159 L CB 0.831 42.839 42.059 -0.085 0.000 1.453 159 L HN -0.121 nan 8.230 nan 0.000 0.615 160 I N 0.405 120.942 120.570 -0.055 0.000 2.339 160 I HA 0.179 4.348 4.170 -0.003 0.000 0.290 160 I C 1.233 177.322 176.117 -0.046 0.000 0.994 160 I CA -0.449 60.831 61.300 -0.033 0.000 1.191 160 I CB 1.627 39.623 38.000 -0.007 0.000 1.343 160 I HN -0.114 nan 8.210 nan 0.000 0.458 161 K N 2.781 123.158 120.400 -0.038 0.000 2.103 161 K HA -0.017 4.301 4.320 -0.003 0.000 0.204 161 K C 0.254 176.823 176.600 -0.052 0.000 1.052 161 K CA 1.246 57.508 56.287 -0.042 0.000 0.945 161 K CB 0.031 32.513 32.500 -0.031 0.000 0.722 161 K HN 0.561 nan 8.250 nan 0.000 0.443 162 D N 0.236 120.605 120.400 -0.052 0.000 2.602 162 D HA 0.085 4.723 4.640 -0.003 0.000 0.245 162 D C 0.235 176.488 176.300 -0.079 0.000 1.325 162 D CA -0.109 53.853 54.000 -0.064 0.000 0.952 162 D CB 1.123 41.895 40.800 -0.046 0.000 1.317 162 D HN -0.197 nan 8.370 nan 0.000 0.577 163 K N 2.348 122.665 120.400 -0.138 0.000 2.365 163 K HA 0.012 4.331 4.320 -0.003 0.000 0.199 163 K C 1.313 177.833 176.600 -0.134 0.000 1.045 163 K CA 0.348 56.511 56.287 -0.206 0.000 0.962 163 K CB 0.644 32.867 32.500 -0.462 0.000 0.759 163 K HN 0.384 nan 8.250 nan 0.000 0.469 164 R N 1.299 121.742 120.500 -0.095 0.000 2.265 164 R HA 0.053 4.391 4.340 -0.003 0.000 0.194 164 R C 0.925 177.206 176.300 -0.032 0.000 0.931 164 R CA 0.068 56.132 56.100 -0.060 0.000 1.032 164 R CB 0.083 30.349 30.300 -0.056 0.000 0.980 164 R HN 0.113 nan 8.270 nan 0.000 0.497 165 S N 1.814 117.496 115.700 -0.030 0.000 2.576 165 S HA 0.078 4.546 4.470 -0.003 0.000 0.272 165 S C -1.486 173.112 174.600 -0.003 0.000 1.352 165 S CA -1.183 57.008 58.200 -0.016 0.000 1.021 165 S CB 0.823 64.013 63.200 -0.015 0.000 0.887 165 S HN -0.097 nan 8.310 nan 0.000 0.542 166 P HA -0.135 nan 4.420 nan 0.000 0.214 166 P C 1.164 178.474 177.300 0.016 0.000 1.163 166 P CA 1.408 64.513 63.100 0.008 0.000 0.883 166 P CB 0.027 31.731 31.700 0.006 0.000 0.788 167 E N -0.007 120.201 120.200 0.013 0.000 2.427 167 E HA -0.007 4.341 4.350 -0.003 0.000 0.196 167 E C 2.045 178.660 176.600 0.026 0.000 1.028 167 E CA 1.037 57.448 56.400 0.019 0.000 0.864 167 E CB -1.190 28.518 29.700 0.014 0.000 0.813 167 E HN 0.235 nan 8.360 nan 0.000 0.514 168 G N 0.096 108.908 108.800 0.020 0.000 2.441 168 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.212 168 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.212 168 G C 1.587 176.520 174.900 0.055 0.000 1.164 168 G CA 0.297 45.410 45.100 0.022 0.000 0.811 168 G HN 0.210 nan 8.290 nan 0.000 0.535 169 K N 0.170 120.599 120.400 0.048 0.000 2.217 169 K HA 0.025 4.343 4.320 -0.003 0.000 0.202 169 K C 2.324 178.997 176.600 0.122 0.000 1.051 169 K CA 1.001 57.342 56.287 0.090 0.000 0.952 169 K CB 0.032 32.566 32.500 0.056 0.000 0.736 169 K HN 0.203 nan 8.250 nan 0.000 0.453 170 K N 0.987 121.434 120.400 0.078 0.000 2.001 170 K HA -0.101 4.218 4.320 -0.003 0.000 0.208 170 K C 1.790 178.433 176.600 0.072 0.000 1.048 170 K CA 1.425 57.750 56.287 0.063 0.000 0.932 170 K CB 0.130 32.654 32.500 0.040 0.000 0.715 170 K HN -0.158 nan 8.250 nan 0.000 0.437 171 K N -0.300 120.147 120.400 0.078 0.000 2.148 171 K HA -0.146 4.172 4.320 -0.003 0.000 0.204 171 K C 2.182 178.846 176.600 0.106 0.000 1.050 171 K CA 1.242 57.574 56.287 0.074 0.000 0.942 171 K CB -0.528 32.010 32.500 0.062 0.000 0.724 171 K HN 0.299 nan 8.250 nan 0.000 0.446 172 Y N 2.258 122.569 120.300 0.019 0.000 2.114 172 Y HA -0.184 4.365 4.550 -0.003 0.000 0.284 172 Y C 2.025 177.965 175.900 0.067 0.000 1.143 172 Y CA 1.561 59.680 58.100 0.031 0.000 1.135 172 Y CB 0.031 38.501 38.460 0.017 0.000 0.980 172 Y HN -0.080 nan 8.280 nan 0.000 0.499 173 R N 0.659 121.194 120.500 0.059 0.000 2.200 173 R HA -0.174 4.164 4.340 -0.003 0.000 0.234 173 R C 2.038 178.313 176.300 -0.042 0.000 1.127 173 R CA 1.506 57.593 56.100 -0.021 0.000 0.989 173 R CB -0.675 29.660 30.300 0.057 0.000 0.869 173 R HN 0.623 nan 8.270 nan 0.000 0.459 174 Q N -0.752 119.040 119.800 -0.014 0.000 2.049 174 Q HA -0.031 4.308 4.340 -0.003 0.000 0.198 174 Q C 2.158 178.157 176.000 -0.002 0.000 0.971 174 Q CA 1.408 57.204 55.803 -0.012 0.000 0.833 174 Q CB -0.244 28.491 28.738 -0.005 0.000 0.896 174 Q HN 0.439 nan 8.270 nan 0.000 0.434 175 G N 0.481 109.295 108.800 0.024 0.000 2.470 175 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.220 175 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.220 175 G C 1.269 176.302 174.900 0.222 0.000 1.121 175 G CA 0.426 45.637 45.100 0.185 0.000 0.766 175 G HN 0.155 nan 8.290 nan 0.000 0.553 176 M N -0.123 119.487 119.600 0.017 0.000 2.618 176 M HA 0.186 4.664 4.480 -0.003 0.000 0.240 176 M C 1.714 178.138 176.300 0.208 0.000 1.123 176 M CA 0.584 55.937 55.300 0.089 0.000 1.060 176 M CB -0.054 32.471 32.600 -0.126 0.000 1.535 176 M HN 0.177 nan 8.290 nan 0.000 0.507 177 K N -0.167 120.307 120.400 0.123 0.000 2.353 177 K HA 0.062 4.380 4.320 -0.003 0.000 0.195 177 K C 0.770 177.485 176.600 0.191 0.000 1.031 177 K CA 0.109 56.434 56.287 0.063 0.000 1.079 177 K CB 0.447 32.928 32.500 -0.032 0.000 0.857 177 K HN 0.349 nan 8.250 nan 0.000 0.535 178 T N -1.567 113.111 114.554 0.206 0.000 2.882 178 T HA 0.139 4.487 4.350 -0.003 0.000 0.287 178 T C 1.199 175.970 174.700 0.118 0.000 1.014 178 T CA -0.720 61.468 62.100 0.146 0.000 1.049 178 T CB 1.179 70.115 68.868 0.114 0.000 1.001 178 T HN -0.122 nan 8.240 nan 0.000 0.525 179 I N 0.370 120.855 120.570 -0.141 0.000 2.614 179 I HA -0.019 4.149 4.170 -0.003 0.000 0.258 179 I C 1.338 177.133 176.117 -0.537 0.000 1.189 179 I CA 0.968 62.013 61.300 -0.425 0.000 1.462 179 I CB -0.676 37.019 38.000 -0.507 0.000 1.092 179 I HN 0.670 nan 8.210 nan 0.000 0.442 180 F N 0.936 120.672 119.950 -0.356 0.000 2.146 180 F HA -0.040 4.486 4.527 -0.002 0.000 0.298 180 F C 2.635 178.230 175.800 -0.341 0.000 1.096 180 F CA 1.311 58.948 58.000 -0.605 0.000 1.275 180 F CB -1.423 36.581 39.000 -1.660 0.000 1.008 180 F HN 0.090 nan 8.300 nan 0.000 0.480 181 G N -1.326 107.449 108.800 -0.041 0.000 2.470 181 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.220 181 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.220 181 G C 1.379 176.409 174.900 0.217 0.000 1.121 181 G CA 0.477 45.801 45.100 0.372 0.000 0.766 181 G HN 0.544 nan 8.290 nan 0.000 0.553 182 W N 0.760 121.761 121.300 -0.498 0.000 2.465 182 W HA 0.187 4.846 4.660 -0.002 0.000 0.268 182 W C 1.370 177.656 176.519 -0.389 0.000 1.242 182 W CA 0.197 56.975 57.345 -0.944 0.000 1.248 182 W CB -0.179 28.102 29.460 -1.965 0.000 1.118 182 W HN 0.112 nan 8.180 nan 0.000 0.587 183 F N 0.437 120.240 119.950 -0.245 0.000 2.502 183 F HA 0.044 4.570 4.527 -0.002 0.000 0.298 183 F C 2.299 178.026 175.800 -0.123 0.000 1.111 183 F CA 1.250 59.073 58.000 -0.295 0.000 1.445 183 F CB -0.533 38.387 39.000 -0.134 0.000 1.081 183 F HN -0.170 nan 8.300 nan 0.000 0.558 184 R N -1.436 119.170 120.500 0.177 0.000 2.100 184 R HA -0.088 4.250 4.340 -0.003 0.000 0.220 184 R C 0.357 176.742 176.300 0.140 0.000 1.091 184 R CA 0.050 56.256 56.100 0.177 0.000 0.986 184 R CB -0.535 29.917 30.300 0.254 0.000 0.888 184 R HN 0.201 nan 8.270 nan 0.000 0.444 185 W N 2.583 123.879 121.300 -0.007 0.000 2.711 185 W HA -0.261 4.397 4.660 -0.003 0.000 0.323 185 W C 0.880 177.396 176.519 -0.005 0.000 1.012 185 W CA 1.666 59.042 57.345 0.052 0.000 1.223 185 W CB 0.625 30.146 29.460 0.102 0.000 1.120 185 W HN 0.169 nan 8.180 nan 0.000 0.550 186 T N 1.146 115.211 114.554 -0.814 0.000 3.010 186 T HA 0.306 4.654 4.350 -0.003 0.000 0.252 186 T C 1.375 175.285 174.700 -1.316 0.000 0.963 186 T CA 0.501 62.148 62.100 -0.755 0.000 0.952 186 T CB 0.190 68.822 68.868 -0.392 0.000 1.182 186 T HN 1.519 nan 8.240 nan 0.000 0.495 187 G N 1.452 109.198 108.800 -1.756 0.000 2.176 187 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.232 187 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.232 187 G C 0.562 175.243 174.900 -0.365 0.000 0.986 187 G CA 0.277 44.770 45.100 -1.012 0.000 0.643 187 G HN 0.539 nan 8.290 nan 0.000 0.522 188 L N -0.991 120.030 121.223 -0.336 0.000 2.664 188 L HA 0.389 4.727 4.340 -0.003 0.000 0.233 188 L C 0.664 177.470 176.870 -0.106 0.000 1.113 188 L CA 0.323 55.066 54.840 -0.161 0.000 0.896 188 L CB 0.531 42.507 42.059 -0.139 0.000 1.163 188 L HN 0.017 nan 8.230 nan 0.000 0.497 189 K N 0.151 120.479 120.400 -0.120 0.000 2.800 189 K HA 0.319 4.637 4.320 -0.003 0.000 0.185 189 K C -2.581 174.011 176.600 -0.014 0.000 1.082 189 K CA -1.705 54.552 56.287 -0.049 0.000 0.978 189 K CB 0.297 32.778 32.500 -0.032 0.000 1.364 189 K HN -0.212 nan 8.250 nan 0.000 0.592 190 P HA -0.015 nan 4.420 nan 0.000 0.264 190 P C 1.013 178.335 177.300 0.036 0.000 1.183 190 P CA 0.976 64.096 63.100 0.033 0.000 0.763 190 P CB 0.867 32.588 31.700 0.036 0.000 0.807 191 G N 2.731 111.555 108.800 0.040 0.000 2.328 191 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.256 191 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.256 191 G C 1.068 176.001 174.900 0.054 0.000 1.014 191 G CA 0.650 45.768 45.100 0.030 0.000 0.620 191 G HN 0.548 nan 8.290 nan 0.000 0.530 192 K N 0.855 121.299 120.400 0.073 0.000 2.166 192 K HA 0.198 4.517 4.320 -0.003 0.000 0.201 192 K C 1.327 178.022 176.600 0.159 0.000 1.052 192 K CA 1.141 57.495 56.287 0.113 0.000 0.969 192 K CB 0.090 32.647 32.500 0.094 0.000 0.761 192 K HN 0.769 nan 8.250 nan 0.000 0.459 193 E N 0.439 120.736 120.200 0.162 0.000 2.405 193 E HA 0.164 4.512 4.350 -0.003 0.000 0.249 193 E C -0.540 176.266 176.600 0.342 0.000 1.028 193 E CA -1.082 55.469 56.400 0.251 0.000 0.897 193 E CB 0.375 30.210 29.700 0.224 0.000 1.262 193 E HN -0.132 nan 8.360 nan 0.000 0.442 194 F N 1.860 122.006 119.950 0.326 0.000 2.568 194 F HA 0.001 4.527 4.527 -0.001 0.000 0.394 194 F C -2.070 173.922 175.800 0.319 0.000 1.032 194 F CA -0.999 57.193 58.000 0.319 0.000 1.242 194 F CB 0.297 39.548 39.000 0.419 0.000 0.966 194 F HN 0.182 nan 8.300 nan 0.000 0.560 195 P HA 0.070 nan 4.420 nan 0.000 0.276 195 P C -0.821 176.358 177.300 -0.202 0.000 1.253 195 P CA 0.455 63.349 63.100 -0.343 0.000 0.766 195 P CB 0.277 31.747 31.700 -0.383 0.000 0.845 196 H N 1.706 120.827 119.070 0.086 0.000 2.862 196 H HA -0.159 4.395 4.556 -0.003 0.000 0.290 196 H C 1.636 177.033 175.328 0.115 0.000 1.211 196 H CA 0.956 57.082 56.048 0.130 0.000 1.140 196 H CB -1.927 27.886 29.762 0.085 0.000 1.341 196 H HN 0.684 nan 8.280 nan 0.000 0.392 197 G N 1.172 110.018 108.800 0.076 0.000 2.503 197 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.221 197 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.221 197 G C 1.549 176.051 174.900 -0.663 0.000 1.131 197 G CA 1.296 46.201 45.100 -0.324 0.000 0.756 197 G HN 0.638 nan 8.290 nan 0.000 0.572 198 D N 0.593 120.553 120.400 -0.734 0.000 2.144 198 D HA -0.034 4.604 4.640 -0.003 0.000 0.200 198 D C 2.368 178.612 176.300 -0.093 0.000 0.978 198 D CA 1.279 55.073 54.000 -0.344 0.000 0.833 198 D CB -0.799 40.091 40.800 0.149 0.000 0.961 198 D HN 0.261 nan 8.370 nan 0.000 0.470 199 S N 0.108 115.830 115.700 0.036 0.000 2.383 199 S HA -0.066 4.403 4.470 -0.003 0.000 0.227 199 S C 1.797 176.311 174.600 -0.144 0.000 1.026 199 S CA 0.613 58.851 58.200 0.064 0.000 0.981 199 S CB -0.323 63.011 63.200 0.224 0.000 0.818 199 S HN 0.266 nan 8.310 nan 0.000 0.472 200 L N 2.003 123.027 121.223 -0.332 0.000 2.027 200 L HA 0.036 4.374 4.340 -0.003 0.000 0.206 200 L C 2.297 178.892 176.870 -0.458 0.000 1.074 200 L CA 1.998 56.361 54.840 -0.795 0.000 0.745 200 L CB -1.175 40.306 42.059 -0.965 0.000 0.898 200 L HN 0.214 nan 8.230 nan 0.000 0.433 201 A N -0.979 121.703 122.820 -0.231 0.000 1.859 201 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 201 A C 2.415 179.980 177.584 -0.032 0.000 1.198 201 A CA 2.373 54.354 52.037 -0.093 0.000 0.629 201 A CB -1.336 17.177 19.000 -0.811 0.000 0.830 201 A HN 0.540 nan 8.150 nan 0.000 0.446 202 S N -0.817 114.851 115.700 -0.053 0.000 2.419 202 S HA -0.146 4.322 4.470 -0.003 0.000 0.235 202 S C 1.776 176.323 174.600 -0.088 0.000 1.019 202 S CA 1.404 59.587 58.200 -0.029 0.000 0.982 202 S CB -0.406 62.817 63.200 0.038 0.000 0.789 202 S HN 0.464 nan 8.310 nan 0.000 0.490 203 L N 0.270 121.380 121.223 -0.188 0.000 2.093 203 L HA 0.067 4.405 4.340 -0.003 0.000 0.208 203 L C 1.700 178.417 176.870 -0.254 0.000 1.085 203 L CA 1.657 56.342 54.840 -0.259 0.000 0.755 203 L CB -0.585 41.170 42.059 -0.507 0.000 0.904 203 L HN 0.183 nan 8.230 nan 0.000 0.435 204 F N -0.342 119.475 119.950 -0.223 0.000 2.060 204 F HA -0.190 4.336 4.527 -0.002 0.000 0.295 204 F C 2.955 178.644 175.800 -0.185 0.000 1.120 204 F CA 1.680 59.562 58.000 -0.197 0.000 1.205 204 F CB -1.246 37.639 39.000 -0.191 0.000 0.986 204 F HN 0.274 nan 8.300 nan 0.000 0.470 205 S N -0.683 114.935 115.700 -0.138 0.000 2.402 205 S HA -0.166 4.303 4.470 -0.003 0.000 0.229 205 S C 1.592 176.182 174.600 -0.016 0.000 1.021 205 S CA 1.667 59.659 58.200 -0.346 0.000 0.974 205 S CB -0.416 62.099 63.200 -1.143 0.000 0.800 205 S HN 0.544 nan 8.310 nan 0.000 0.484 206 E N -0.323 119.895 120.200 0.031 0.000 2.465 206 E HA 0.254 4.602 4.350 -0.003 0.000 0.209 206 E C 1.692 178.463 176.600 0.286 0.000 0.951 206 E CA 0.289 56.779 56.400 0.149 0.000 0.997 206 E CB 0.386 30.147 29.700 0.102 0.000 1.025 206 E HN 0.737 nan 8.360 nan 0.000 0.500 207 E N 0.048 120.409 120.200 0.269 0.000 3.100 207 E HA 0.131 4.479 4.350 -0.003 0.000 0.191 207 E C 1.727 178.634 176.600 0.512 0.000 1.097 207 E CA -0.015 56.656 56.400 0.451 0.000 1.339 207 E CB 0.153 30.031 29.700 0.296 0.000 1.330 207 E HN -0.039 nan 8.360 nan 0.000 0.511 208 I N 1.161 121.860 120.570 0.215 0.000 2.052 208 I HA -0.298 3.871 4.170 -0.003 0.000 0.235 208 I C 2.436 178.793 176.117 0.401 0.000 1.046 208 I CA 1.774 63.203 61.300 0.214 0.000 1.308 208 I CB -0.526 37.399 38.000 -0.126 0.000 1.031 208 I HN 0.300 nan 8.210 nan 0.000 0.395 209 Y N 2.539 122.953 120.300 0.189 0.000 2.053 209 Y HA -0.208 4.340 4.550 -0.003 0.000 0.277 209 Y C -0.597 175.326 175.900 0.040 0.000 1.159 209 Y CA 1.989 60.155 58.100 0.110 0.000 1.125 209 Y CB -1.734 36.622 38.460 -0.173 0.000 0.969 209 Y HN 0.111 nan 8.280 nan 0.000 0.492 210 P HA -0.091 nan 4.420 nan 0.000 0.228 210 P C -0.049 176.891 177.300 -0.600 0.000 1.151 210 P CA 1.675 64.596 63.100 -0.299 0.000 0.770 210 P CB -0.124 31.427 31.700 -0.247 0.000 0.786 211 F N -3.148 116.901 119.950 0.165 0.000 2.859 211 F HA 0.121 4.647 4.527 -0.002 0.000 0.324 211 F C 1.796 177.663 175.800 0.112 0.000 1.158 211 F CA -0.462 57.591 58.000 0.088 0.000 1.147 211 F CB -1.193 37.819 39.000 0.021 0.000 1.137 211 F HN -0.011 nan 8.300 nan 0.000 0.516 212 C N -1.495 118.012 119.300 0.344 0.000 2.385 212 C HA -0.202 4.256 4.460 -0.003 0.000 0.275 212 C C 2.341 177.468 174.990 0.229 0.000 1.199 212 C CA 1.074 60.295 59.018 0.339 0.000 1.782 212 C CB -1.630 26.212 27.740 0.169 0.000 2.068 212 C HN 0.338 nan 8.230 nan 0.000 0.471 213 V N 2.017 122.055 119.914 0.206 0.000 2.427 213 V HA -0.206 3.913 4.120 -0.003 0.000 0.248 213 V C 2.997 179.141 176.094 0.084 0.000 1.051 213 V CA 2.240 64.654 62.300 0.191 0.000 1.048 213 V CB -0.920 30.977 31.823 0.124 0.000 0.666 213 V HN 0.616 nan 8.190 nan 0.000 0.456 214 K N -0.210 120.173 120.400 -0.028 0.000 2.063 214 K HA -0.229 4.090 4.320 -0.003 0.000 0.208 214 K C 2.154 178.609 176.600 -0.242 0.000 1.048 214 K CA 2.120 58.294 56.287 -0.188 0.000 0.928 214 K CB -0.281 32.015 32.500 -0.341 0.000 0.713 214 K HN 0.560 nan 8.250 nan 0.000 0.442 215 Y N -0.951 119.395 120.300 0.076 0.000 2.286 215 Y HA -0.139 4.409 4.550 -0.003 0.000 0.293 215 Y C 2.280 178.151 175.900 -0.048 0.000 1.124 215 Y CA 0.988 59.096 58.100 0.014 0.000 1.178 215 Y CB -0.914 37.574 38.460 0.047 0.000 1.010 215 Y HN 0.135 nan 8.280 nan 0.000 0.536 216 Y N 0.735 120.979 120.300 -0.093 0.000 2.128 216 Y HA -0.265 4.283 4.550 -0.003 0.000 0.284 216 Y C 2.523 178.369 175.900 -0.090 0.000 1.154 216 Y CA 1.473 59.443 58.100 -0.216 0.000 1.149 216 Y CB -0.557 37.668 38.460 -0.392 0.000 0.976 216 Y HN 0.064 nan 8.280 nan 0.000 0.505 217 A N -0.112 122.759 122.820 0.085 0.000 1.972 217 A HA -0.190 4.129 4.320 -0.003 0.000 0.219 217 A C 2.026 179.577 177.584 -0.056 0.000 1.169 217 A CA 1.883 53.933 52.037 0.021 0.000 0.635 217 A CB -0.606 18.421 19.000 0.046 0.000 0.810 217 A HN 0.652 nan 8.150 nan 0.000 0.446 218 E N -0.465 119.706 120.200 -0.048 0.000 2.158 218 E HA 0.035 4.384 4.350 -0.003 0.000 0.191 218 E C 2.164 178.716 176.600 -0.080 0.000 0.982 218 E CA 0.607 56.979 56.400 -0.046 0.000 0.823 218 E CB -0.190 29.509 29.700 -0.002 0.000 0.766 218 E HN 0.615 nan 8.360 nan 0.000 0.468 219 A N 0.799 123.539 122.820 -0.134 0.000 2.070 219 A HA -0.164 4.155 4.320 -0.003 0.000 0.220 219 A C 1.850 179.310 177.584 -0.206 0.000 1.159 219 A CA 1.047 52.975 52.037 -0.183 0.000 0.656 219 A CB -0.073 18.762 19.000 -0.276 0.000 0.800 219 A HN 0.036 nan 8.150 nan 0.000 0.453 220 Q N 0.318 119.983 119.800 -0.224 0.000 2.228 220 Q HA 0.125 4.463 4.340 -0.003 0.000 0.211 220 Q C -0.234 175.704 176.000 -0.104 0.000 0.890 220 Q CA 0.023 55.713 55.803 -0.189 0.000 0.953 220 Q CB 0.038 28.654 28.738 -0.203 0.000 1.053 220 Q HN 0.407 nan 8.270 nan 0.000 0.471 221 R N 1.565 122.013 120.500 -0.087 0.000 2.370 221 R HA 0.066 4.404 4.340 -0.003 0.000 0.309 221 R C -0.518 175.751 176.300 -0.052 0.000 1.059 221 R CA -0.078 55.987 56.100 -0.059 0.000 0.981 221 R CB 0.223 30.492 30.300 -0.052 0.000 0.972 221 R HN 0.211 nan 8.270 nan 0.000 0.437 222 D N 3.423 123.798 120.400 -0.041 0.000 2.472 222 D HA 0.003 4.641 4.640 -0.003 0.000 0.237 222 D C 0.484 176.765 176.300 -0.032 0.000 1.141 222 D CA 0.363 54.343 54.000 -0.034 0.000 0.875 222 D CB 0.518 41.302 40.800 -0.026 0.000 1.192 222 D HN 0.049 nan 8.370 nan 0.000 0.450 223 L N 1.577 122.783 121.223 -0.029 0.000 2.178 223 L HA -0.177 4.162 4.340 -0.003 0.000 0.544 223 L C 1.397 178.249 176.870 -0.031 0.000 1.001 223 L CA 0.193 55.017 54.840 -0.027 0.000 1.227 223 L CB -1.465 40.579 42.059 -0.024 0.000 1.826 223 L HN 0.624 nan 8.230 nan 0.000 0.953 224 E N 2.263 122.445 120.200 -0.029 0.000 2.110 224 E HA -0.212 4.136 4.350 -0.003 0.000 0.225 224 E C 0.270 176.849 176.600 -0.035 0.000 1.063 224 E CA 2.435 58.816 56.400 -0.032 0.000 0.906 224 E CB 0.075 29.758 29.700 -0.029 0.000 0.795 224 E HN 0.697 nan 8.360 nan 0.000 0.479 225 D N 2.068 122.449 120.400 -0.031 0.000 2.380 225 D HA -0.015 4.623 4.640 -0.003 0.000 0.270 225 D C -0.054 176.227 176.300 -0.032 0.000 1.363 225 D CA 0.371 54.353 54.000 -0.030 0.000 1.057 225 D CB 0.140 40.924 40.800 -0.026 0.000 1.096 225 D HN 0.271 nan 8.370 nan 0.000 0.524 226 E N 0.000 120.179 120.200 -0.035 0.000 2.725 226 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 226 E CA 0.000 56.379 56.400 -0.036 0.000 0.976 226 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440