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 3mi0_1_Q DATA FIRST_RESID 7 DATA SEQUENCE ISPEQAMRER SELARKGIAR AKSVVALAYA GGVLFVAENP SRSLQKISEL DATA SEQUENCE YDRVGFAAAG KFNEFDNLRR GGIQFADTRG YAYDRRDVTG RQLANVYAQT DATA SEQUENCE LGTIFTEQAK PYEVELCVAE VAHYGETKRP ELYRITYDGS IADEPHFVVM DATA SEQUENCE GGTTEPIANA LKESYAENAS LTDALRIAVA ALRAXXXXXX XXXXXXXGVA DATA SEQUENCE SLEVAVLDAN RPRRAFRRIT GSALQALL 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 7 I HA 0.000 nan 4.170 nan 0.000 0.288 7 I C 0.000 176.119 176.117 0.003 0.000 1.063 7 I CA 0.000 61.301 61.300 0.001 0.000 1.566 7 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 8 S N 3.275 118.979 115.700 0.007 0.000 2.586 8 S HA 0.363 4.832 4.470 -0.000 0.000 0.274 8 S C -1.833 172.775 174.600 0.012 0.000 1.281 8 S CA -0.952 57.254 58.200 0.010 0.000 1.035 8 S CB 1.242 64.450 63.200 0.012 0.000 0.962 8 S HN 0.434 nan 8.310 nan 0.000 0.512 9 P HA -0.137 nan 4.420 nan 0.000 0.216 9 P C 1.243 178.560 177.300 0.028 0.000 1.150 9 P CA 0.923 64.034 63.100 0.018 0.000 0.837 9 P CB 0.195 31.906 31.700 0.019 0.000 0.786 10 E N -0.510 119.707 120.200 0.029 0.000 2.204 10 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 10 E C 1.911 178.534 176.600 0.038 0.000 0.989 10 E CA 0.880 57.302 56.400 0.037 0.000 0.824 10 E CB -0.151 29.567 29.700 0.030 0.000 0.756 10 E HN 0.283 nan 8.360 nan 0.000 0.477 11 Q N -0.523 119.293 119.800 0.027 0.000 2.212 11 Q HA 0.016 4.356 4.340 -0.000 0.000 0.199 11 Q C 2.074 178.087 176.000 0.021 0.000 0.950 11 Q CA 0.921 56.738 55.803 0.024 0.000 0.863 11 Q CB 0.095 28.842 28.738 0.015 0.000 0.944 11 Q HN 0.296 nan 8.270 nan 0.000 0.465 12 A N 0.927 123.755 122.820 0.014 0.000 1.858 12 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 12 A C 2.059 179.647 177.584 0.008 0.000 1.190 12 A CA 1.288 53.323 52.037 -0.005 0.000 0.617 12 A CB -0.427 18.563 19.000 -0.016 0.000 0.827 12 A HN 0.240 nan 8.150 nan 0.000 0.443 13 M N -1.177 118.455 119.600 0.054 0.000 2.080 13 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 13 M C 2.266 178.668 176.300 0.170 0.000 1.068 13 M CA 2.023 57.408 55.300 0.142 0.000 1.109 13 M CB -1.070 31.626 32.600 0.160 0.000 1.342 13 M HN 0.491 nan 8.290 nan 0.000 0.405 14 R N 0.727 121.292 120.500 0.108 0.000 2.070 14 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 14 R C 2.080 178.428 176.300 0.079 0.000 1.137 14 R CA 1.561 57.719 56.100 0.096 0.000 0.945 14 R CB -0.312 30.024 30.300 0.061 0.000 0.845 14 R HN 0.288 nan 8.270 nan 0.000 0.430 15 E N 0.570 120.796 120.200 0.043 0.000 2.035 15 E HA -0.265 4.085 4.350 -0.000 0.000 0.204 15 E C 2.119 178.725 176.600 0.009 0.000 1.025 15 E CA 1.812 58.221 56.400 0.015 0.000 0.835 15 E CB -0.379 29.317 29.700 -0.008 0.000 0.764 15 E HN 0.388 nan 8.360 nan 0.000 0.457 16 R N 0.448 120.940 120.500 -0.014 0.000 2.115 16 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 16 R C 2.661 179.014 176.300 0.087 0.000 1.133 16 R CA 1.722 57.783 56.100 -0.064 0.000 0.935 16 R CB -0.765 29.333 30.300 -0.337 0.000 0.853 16 R HN 0.084 nan 8.270 nan 0.000 0.433 17 S N 0.296 116.181 115.700 0.309 0.000 2.374 17 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 17 S C 1.844 176.451 174.600 0.012 0.000 1.037 17 S CA 1.409 59.815 58.200 0.344 0.000 1.024 17 S CB -0.133 63.310 63.200 0.404 0.000 0.861 17 S HN 0.247 nan 8.310 nan 0.000 0.456 18 E N 0.872 121.091 120.200 0.031 0.000 2.047 18 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 18 E C 2.137 178.699 176.600 -0.063 0.000 0.987 18 E CA 0.803 57.196 56.400 -0.012 0.000 0.799 18 E CB -0.709 28.997 29.700 0.011 0.000 0.752 18 E HN 0.551 nan 8.360 nan 0.000 0.449 19 L N 0.461 121.649 121.223 -0.059 0.000 2.043 19 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 19 L C 2.263 179.065 176.870 -0.114 0.000 1.075 19 L CA 1.782 56.582 54.840 -0.066 0.000 0.752 19 L CB -0.247 41.781 42.059 -0.051 0.000 0.891 19 L HN 0.079 nan 8.230 nan 0.000 0.432 20 A N -0.378 122.309 122.820 -0.221 0.000 1.873 20 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 20 A C 2.417 179.776 177.584 -0.375 0.000 1.186 20 A CA 1.633 53.445 52.037 -0.375 0.000 0.616 20 A CB -0.640 17.854 19.000 -0.843 0.000 0.823 20 A HN 0.472 nan 8.150 nan 0.000 0.442 21 R N -0.016 120.242 120.500 -0.404 0.000 2.083 21 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 21 R C 2.154 178.417 176.300 -0.061 0.000 1.137 21 R CA 1.896 57.904 56.100 -0.153 0.000 0.951 21 R CB -0.263 30.008 30.300 -0.047 0.000 0.851 21 R HN 0.530 nan 8.270 nan 0.000 0.434 22 K N -0.744 119.620 120.400 -0.060 0.000 1.991 22 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 22 K C 2.110 178.700 176.600 -0.017 0.000 1.049 22 K CA 1.590 57.862 56.287 -0.026 0.000 0.932 22 K CB -0.555 31.930 32.500 -0.025 0.000 0.717 22 K HN 0.374 nan 8.250 nan 0.000 0.441 23 G N 1.815 110.598 108.800 -0.028 0.000 2.513 23 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 23 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 23 G C 1.538 176.449 174.900 0.019 0.000 1.160 23 G CA 1.246 46.343 45.100 -0.006 0.000 0.767 23 G HN 0.196 nan 8.290 nan 0.000 0.571 24 I N 1.304 121.886 120.570 0.019 0.000 2.202 24 I HA -0.149 4.021 4.170 -0.000 0.000 0.242 24 I C 3.336 179.478 176.117 0.043 0.000 1.091 24 I CA 0.937 62.268 61.300 0.051 0.000 1.368 24 I CB -0.412 37.631 38.000 0.072 0.000 1.058 24 I HN 0.254 nan 8.210 nan 0.000 0.410 25 A N 0.993 123.831 122.820 0.030 0.000 1.908 25 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 25 A C 2.349 179.948 177.584 0.026 0.000 1.181 25 A CA 1.793 53.846 52.037 0.028 0.000 0.627 25 A CB -0.704 18.309 19.000 0.021 0.000 0.818 25 A HN 0.398 nan 8.150 nan 0.000 0.445 26 R N -0.504 120.010 120.500 0.023 0.000 2.343 26 R HA 0.279 4.618 4.340 -0.000 0.000 0.202 26 R C 0.278 176.598 176.300 0.034 0.000 1.023 26 R CA 0.545 56.660 56.100 0.023 0.000 1.084 26 R CB -0.393 29.917 30.300 0.017 0.000 0.956 26 R HN 0.495 nan 8.270 nan 0.000 0.478 27 A N 0.501 123.348 122.820 0.044 0.000 2.354 27 A HA 0.466 4.786 4.320 -0.000 0.000 0.321 27 A C -0.742 176.874 177.584 0.053 0.000 1.125 27 A CA -0.966 51.107 52.037 0.060 0.000 0.799 27 A CB 0.951 20.006 19.000 0.091 0.000 1.293 27 A HN 0.109 nan 8.150 nan 0.000 0.452 28 K N 0.626 121.062 120.400 0.060 0.000 2.402 28 K HA 0.185 4.505 4.320 -0.000 0.000 0.265 28 K C 0.106 176.728 176.600 0.036 0.000 0.978 28 K CA 0.391 56.706 56.287 0.047 0.000 0.913 28 K CB 0.111 32.645 32.500 0.056 0.000 0.954 28 K HN 0.591 nan 8.250 nan 0.000 0.511 29 S N -0.087 115.628 115.700 0.025 0.000 2.638 29 S HA 0.606 5.075 4.470 -0.000 0.000 0.298 29 S C -0.530 174.077 174.600 0.012 0.000 1.111 29 S CA -0.895 57.314 58.200 0.015 0.000 1.027 29 S CB 1.636 64.844 63.200 0.012 0.000 1.064 29 S HN 0.298 nan 8.310 nan 0.000 0.525 30 V N 1.745 121.663 119.914 0.007 0.000 2.925 30 V HA 0.755 4.875 4.120 -0.000 0.000 0.311 30 V C -0.699 175.416 176.094 0.036 0.000 1.104 30 V CA -0.872 61.439 62.300 0.018 0.000 0.954 30 V CB 1.732 33.547 31.823 -0.013 0.000 1.022 30 V HN 0.785 nan 8.190 nan 0.000 0.427 31 V N 0.117 120.068 119.914 0.061 0.000 2.876 31 V HA 1.073 5.192 4.120 -0.000 0.000 0.312 31 V C -0.359 175.792 176.094 0.094 0.000 1.085 31 V CA -0.753 61.584 62.300 0.061 0.000 0.945 31 V CB 1.786 33.615 31.823 0.010 0.000 1.017 31 V HN 1.524 nan 8.190 nan 0.000 0.428 32 A N 4.682 127.544 122.820 0.070 0.000 2.374 32 A HA 0.984 5.304 4.320 -0.000 0.000 0.305 32 A C -1.133 176.441 177.584 -0.017 0.000 1.053 32 A CA -0.622 51.380 52.037 -0.057 0.000 0.726 32 A CB 1.483 20.438 19.000 -0.075 0.000 1.229 32 A HN 2.061 nan 8.150 nan 0.000 0.431 33 L N -0.304 120.898 121.223 -0.035 0.000 2.472 33 L HA 0.941 5.280 4.340 -0.000 0.000 0.260 33 L C -0.014 176.951 176.870 0.159 0.000 0.963 33 L CA -1.072 53.837 54.840 0.114 0.000 0.829 33 L CB 0.941 43.136 42.059 0.228 0.000 1.348 33 L HN 0.951 nan 8.230 nan 0.000 0.408 34 A N 1.735 124.686 122.820 0.218 0.000 2.425 34 A HA 0.672 4.992 4.320 -0.000 0.000 0.249 34 A C -0.705 177.105 177.584 0.377 0.000 1.084 34 A CA 0.208 52.379 52.037 0.224 0.000 0.781 34 A CB -0.106 18.998 19.000 0.174 0.000 1.019 34 A HN 1.202 nan 8.150 nan 0.000 0.490 35 Y N -1.720 118.632 120.300 0.087 0.000 2.715 35 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 35 Y C 1.006 176.919 175.900 0.021 0.000 1.197 35 Y CA -0.403 57.725 58.100 0.046 0.000 1.079 35 Y CB 0.763 39.233 38.460 0.017 0.000 1.298 35 Y HN 0.701 nan 8.280 nan 0.000 0.477 36 A N 0.880 123.687 122.820 -0.022 0.000 1.892 36 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 36 A C 1.891 179.233 177.584 -0.404 0.000 1.188 36 A CA 2.277 54.228 52.037 -0.143 0.000 0.631 36 A CB -1.718 17.294 19.000 0.020 0.000 0.822 36 A HN 1.280 nan 8.150 nan 0.000 0.447 37 G N -2.585 105.687 108.800 -0.881 0.000 2.985 37 G HA2 0.442 4.402 3.960 -0.000 0.000 0.209 37 G HA3 0.442 4.402 3.960 -0.000 0.000 0.209 37 G C 0.784 175.237 174.900 -0.745 0.000 1.165 37 G CA 0.803 45.492 45.100 -0.686 0.000 0.776 37 G HN 1.499 nan 8.290 nan 0.000 0.541 38 G N -1.356 106.864 108.800 -0.967 0.000 2.061 38 G HA2 0.131 4.091 3.960 -0.000 0.000 0.059 38 G HA3 0.131 4.091 3.960 -0.000 0.000 0.059 38 G C -1.242 173.498 174.900 -0.268 0.000 1.013 38 G CA 0.047 44.894 45.100 -0.423 0.000 1.185 38 G HN 0.663 nan 8.290 nan 0.000 0.410 39 V N 0.849 120.763 119.914 0.000 0.000 2.789 39 V HA 0.775 4.895 4.120 -0.000 0.000 0.311 39 V C -0.966 175.188 176.094 0.101 0.000 1.073 39 V CA -0.568 61.759 62.300 0.044 0.000 0.921 39 V CB 1.777 33.503 31.823 -0.162 0.000 1.009 39 V HN 1.047 nan 8.190 nan 0.000 0.426 40 L N 3.973 125.181 121.223 -0.024 0.000 2.341 40 L HA 0.755 5.095 4.340 -0.000 0.000 0.278 40 L C -1.506 175.212 176.870 -0.253 0.000 1.005 40 L CA 0.078 54.853 54.840 -0.108 0.000 0.818 40 L CB 1.468 43.425 42.059 -0.171 0.000 1.259 40 L HN 0.459 nan 8.230 nan 0.000 0.418 41 F N 4.659 124.638 119.950 0.048 0.000 2.467 41 F HA 0.700 5.227 4.527 -0.000 0.000 0.336 41 F C -0.378 175.434 175.800 0.020 0.000 1.123 41 F CA -0.677 57.354 58.000 0.052 0.000 0.964 41 F CB 2.101 41.158 39.000 0.097 0.000 1.136 41 F HN 0.132 nan 8.300 nan 0.000 0.447 42 V N 2.942 122.974 119.914 0.195 0.000 2.623 42 V HA 0.866 4.986 4.120 -0.000 0.000 0.304 42 V C -0.670 175.478 176.094 0.090 0.000 1.054 42 V CA -0.818 61.544 62.300 0.104 0.000 0.882 42 V CB 1.574 33.421 31.823 0.040 0.000 1.002 42 V HN 0.892 nan 8.190 nan 0.000 0.424 43 A N 3.029 125.893 122.820 0.075 0.000 2.435 43 A HA 0.762 5.082 4.320 -0.000 0.000 0.304 43 A C -0.515 177.095 177.584 0.044 0.000 1.064 43 A CA -0.649 51.421 52.037 0.054 0.000 0.727 43 A CB 1.550 20.581 19.000 0.051 0.000 1.284 43 A HN 0.824 nan 8.150 nan 0.000 0.415 44 E N 1.298 121.520 120.200 0.036 0.000 2.104 44 E HA 0.226 4.576 4.350 -0.000 0.000 0.278 44 E C -0.946 175.680 176.600 0.043 0.000 1.127 44 E CA -0.043 56.377 56.400 0.032 0.000 0.897 44 E CB 0.187 29.903 29.700 0.026 0.000 1.043 44 E HN 0.497 nan 8.360 nan 0.000 0.410 45 N N 6.085 124.811 118.700 0.042 0.000 2.571 45 N HA 0.189 4.929 4.740 -0.000 0.000 0.286 45 N C -2.236 173.294 175.510 0.034 0.000 1.138 45 N CA -1.620 51.459 53.050 0.049 0.000 0.859 45 N CB 1.645 40.174 38.487 0.070 0.000 1.414 45 N HN 0.197 nan 8.380 nan 0.000 0.529 46 P HA -0.064 nan 4.420 nan 0.000 0.216 46 P C 0.519 177.822 177.300 0.004 0.000 1.153 46 P CA 0.497 63.603 63.100 0.011 0.000 0.844 46 P CB 0.189 31.892 31.700 0.005 0.000 0.787 47 S N 0.113 115.811 115.700 -0.003 0.000 2.566 47 S HA -0.014 4.456 4.470 -0.000 0.000 0.280 47 S C 1.517 176.117 174.600 -0.001 0.000 1.343 47 S CA -0.199 57.989 58.200 -0.020 0.000 1.036 47 S CB 0.387 63.553 63.200 -0.057 0.000 0.866 47 S HN 0.204 nan 8.310 nan 0.000 0.526 48 R N 1.704 122.200 120.500 -0.006 0.000 2.225 48 R HA 0.270 4.610 4.340 -0.000 0.000 0.194 48 R C 1.767 178.075 176.300 0.014 0.000 0.957 48 R CA 0.494 56.600 56.100 0.009 0.000 1.042 48 R CB -0.360 29.944 30.300 0.006 0.000 1.004 48 R HN 0.459 nan 8.270 nan 0.000 0.509 49 S N 1.249 116.943 115.700 -0.008 0.000 2.460 49 S HA 0.269 4.739 4.470 -0.000 0.000 0.226 49 S C 0.629 175.225 174.600 -0.005 0.000 1.057 49 S CA -0.137 58.059 58.200 -0.006 0.000 0.948 49 S CB 0.154 63.337 63.200 -0.028 0.000 0.822 49 S HN 0.085 nan 8.310 nan 0.000 0.512 50 L N 2.984 124.156 121.223 -0.086 0.000 2.313 50 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 50 L C -0.072 176.857 176.870 0.098 0.000 1.092 50 L CA -0.111 54.631 54.840 -0.163 0.000 0.831 50 L CB 0.239 41.935 42.059 -0.604 0.000 1.159 50 L HN 0.202 nan 8.230 nan 0.000 0.442 51 Q N 2.917 122.916 119.800 0.331 0.000 2.257 51 Q HA 0.370 4.710 4.340 -0.000 0.000 0.262 51 Q C -0.190 176.110 176.000 0.499 0.000 0.997 51 Q CA -0.792 55.213 55.803 0.338 0.000 0.873 51 Q CB 2.491 31.378 28.738 0.248 0.000 1.312 51 Q HN 0.494 nan 8.270 nan 0.000 0.450 52 K N 0.655 121.244 120.400 0.315 0.000 2.373 52 K HA 0.341 4.661 4.320 -0.000 0.000 0.200 52 K C 0.050 176.665 176.600 0.025 0.000 1.054 52 K CA 0.276 56.649 56.287 0.143 0.000 1.065 52 K CB 0.905 33.408 32.500 0.005 0.000 0.886 52 K HN 0.451 nan 8.250 nan 0.000 0.546 53 I N 0.691 121.326 120.570 0.107 0.000 2.509 53 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 53 I C -0.599 175.596 176.117 0.130 0.000 1.020 53 I CA -0.775 60.550 61.300 0.042 0.000 1.088 53 I CB 2.110 40.138 38.000 0.047 0.000 1.267 53 I HN -0.120 nan 8.210 nan 0.000 0.430 54 S N 4.174 119.859 115.700 -0.025 0.000 2.570 54 S HA 0.296 4.765 4.470 -0.000 0.000 0.270 54 S C -1.218 172.850 174.600 -0.887 0.000 1.149 54 S CA -0.718 57.248 58.200 -0.392 0.000 0.837 54 S CB 1.879 64.960 63.200 -0.198 0.000 1.124 54 S HN 0.698 nan 8.310 nan 0.000 0.465 55 E N 2.284 121.692 120.200 -1.321 0.000 2.354 55 E HA 0.361 4.711 4.350 -0.000 0.000 0.269 55 E C 0.031 176.441 176.600 -0.317 0.000 1.036 55 E CA -0.373 55.481 56.400 -0.911 0.000 0.876 55 E CB 0.620 29.905 29.700 -0.691 0.000 1.009 55 E HN 0.666 nan 8.360 nan 0.000 0.416 56 L N 3.154 124.334 121.223 -0.072 0.000 2.519 56 L HA 0.265 4.605 4.340 -0.000 0.000 0.194 56 L C 0.054 177.047 176.870 0.206 0.000 1.072 56 L CA 0.011 54.888 54.840 0.062 0.000 0.845 56 L CB 0.388 42.547 42.059 0.166 0.000 1.138 56 L HN 0.605 nan 8.230 nan 0.000 0.487 57 Y N -0.728 119.601 120.300 0.048 0.000 2.829 57 Y HA 0.150 4.700 4.550 -0.000 0.000 0.322 57 Y C 0.499 176.456 175.900 0.095 0.000 1.357 57 Y CA -1.084 57.059 58.100 0.070 0.000 1.081 57 Y CB 0.701 39.217 38.460 0.092 0.000 1.339 57 Y HN -0.069 nan 8.280 nan 0.000 0.469 58 D N 0.348 120.635 120.400 -0.188 0.000 2.160 58 D HA -0.188 4.452 4.640 -0.000 0.000 0.189 58 D C 0.950 177.311 176.300 0.100 0.000 1.003 58 D CA 1.887 55.864 54.000 -0.038 0.000 0.846 58 D CB 0.129 40.932 40.800 0.006 0.000 0.949 58 D HN 0.317 nan 8.370 nan 0.000 0.446 59 R N -0.217 120.366 120.500 0.137 0.000 2.577 59 R HA 0.283 4.623 4.340 -0.000 0.000 0.344 59 R C -0.415 175.984 176.300 0.166 0.000 1.037 59 R CA -0.164 55.991 56.100 0.090 0.000 1.102 59 R CB 0.749 30.982 30.300 -0.112 0.000 1.313 59 R HN 0.036 nan 8.270 nan 0.000 0.561 60 V N 0.009 120.064 119.914 0.234 0.000 2.540 60 V HA 0.752 4.872 4.120 -0.000 0.000 0.302 60 V C 0.420 176.692 176.094 0.296 0.000 1.035 60 V CA -0.987 61.476 62.300 0.270 0.000 0.873 60 V CB 1.999 33.981 31.823 0.266 0.000 0.992 60 V HN 0.293 nan 8.190 nan 0.000 0.428 61 G N 2.362 111.389 108.800 0.379 0.000 2.537 61 G HA2 0.770 4.730 3.960 -0.000 0.000 0.308 61 G HA3 0.770 4.730 3.960 -0.000 0.000 0.308 61 G C -1.780 173.308 174.900 0.314 0.000 1.237 61 G CA -0.591 44.733 45.100 0.372 0.000 0.968 61 G HN 0.587 nan 8.290 nan 0.000 0.481 62 F N 0.644 120.501 119.950 -0.155 0.000 2.565 62 F HA 0.771 5.297 4.527 -0.000 0.000 0.313 62 F C -0.342 175.208 175.800 -0.417 0.000 1.091 62 F CA -0.739 57.156 58.000 -0.175 0.000 0.915 62 F CB 2.226 41.166 39.000 -0.098 0.000 1.208 62 F HN 0.787 nan 8.300 nan 0.000 0.453 63 A N 3.721 126.059 122.820 -0.803 0.000 2.520 63 A HA 0.958 5.278 4.320 -0.000 0.000 0.298 63 A C -1.800 175.206 177.584 -0.962 0.000 1.051 63 A CA -0.122 51.507 52.037 -0.681 0.000 0.690 63 A CB 1.342 20.168 19.000 -0.290 0.000 1.281 63 A HN 1.650 nan 8.150 nan 0.000 0.402 64 A N 0.189 122.491 122.820 -0.864 0.000 2.594 64 A HA 1.027 5.347 4.320 -0.000 0.000 0.291 64 A C -0.510 176.617 177.584 -0.762 0.000 1.105 64 A CA -0.066 51.432 52.037 -0.898 0.000 0.694 64 A CB 1.385 19.697 19.000 -1.147 0.000 1.291 64 A HN 2.613 nan 8.150 nan 0.000 0.410 65 A N -0.427 122.117 122.820 -0.459 0.000 2.475 65 A HA 1.015 5.335 4.320 -0.000 0.000 0.301 65 A C 0.230 177.847 177.584 0.055 0.000 1.059 65 A CA 0.257 52.191 52.037 -0.171 0.000 0.710 65 A CB 1.239 20.197 19.000 -0.071 0.000 1.288 65 A HN 2.872 nan 8.150 nan 0.000 0.408 66 G N 0.524 109.471 108.800 0.246 0.000 2.250 66 G HA2 0.158 4.118 3.960 -0.000 0.000 0.252 66 G HA3 0.158 4.118 3.960 -0.000 0.000 0.252 66 G C -0.652 174.451 174.900 0.338 0.000 1.325 66 G CA -0.384 44.881 45.100 0.274 0.000 1.091 66 G HN 0.837 nan 8.290 nan 0.000 0.476 67 K N 0.428 120.928 120.400 0.167 0.000 2.378 67 K HA 0.382 4.701 4.320 -0.000 0.000 0.288 67 K C 1.250 177.684 176.600 -0.277 0.000 1.057 67 K CA -0.241 56.045 56.287 -0.001 0.000 0.971 67 K CB 0.217 32.664 32.500 -0.088 0.000 0.975 67 K HN 0.432 nan 8.250 nan 0.000 0.475 68 F N 5.319 124.945 119.950 -0.539 0.000 2.043 68 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 68 F C 1.745 177.021 175.800 -0.873 0.000 1.121 68 F CA 2.643 59.959 58.000 -1.141 0.000 1.199 68 F CB -0.397 38.294 39.000 -0.515 0.000 0.968 68 F HN 0.840 nan 8.300 nan 0.000 0.478 69 N N -0.582 117.892 118.700 -0.376 0.000 2.258 69 N HA -0.240 4.500 4.740 -0.000 0.000 0.187 69 N C 1.425 176.660 175.510 -0.460 0.000 1.012 69 N CA 1.794 54.630 53.050 -0.356 0.000 0.870 69 N CB -0.604 37.804 38.487 -0.131 0.000 0.977 69 N HN 0.563 nan 8.380 nan 0.000 0.434 70 E N -0.027 119.857 120.200 -0.528 0.000 2.060 70 E HA -0.092 4.258 4.350 -0.000 0.000 0.189 70 E C 1.544 178.011 176.600 -0.220 0.000 0.974 70 E CA 1.067 57.107 56.400 -0.600 0.000 0.808 70 E CB -0.228 28.888 29.700 -0.973 0.000 0.768 70 E HN 0.678 nan 8.360 nan 0.000 0.453 71 F N 1.092 120.956 119.950 -0.144 0.000 2.558 71 F HA 0.125 4.651 4.527 -0.000 0.000 0.298 71 F C 1.548 177.320 175.800 -0.046 0.000 1.119 71 F CA 0.698 58.704 58.000 0.010 0.000 1.451 71 F CB -0.431 38.598 39.000 0.049 0.000 1.091 71 F HN -0.141 nan 8.300 nan 0.000 0.563 72 D N 0.479 120.652 120.400 -0.378 0.000 2.149 72 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 72 D C 2.053 178.250 176.300 -0.172 0.000 0.972 72 D CA 1.127 54.896 54.000 -0.384 0.000 0.835 72 D CB -0.351 39.876 40.800 -0.956 0.000 0.966 72 D HN 0.183 nan 8.370 nan 0.000 0.476 73 N N -0.160 118.463 118.700 -0.128 0.000 2.036 73 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 73 N C 1.641 177.211 175.510 0.101 0.000 1.037 73 N CA 0.834 53.893 53.050 0.014 0.000 0.855 73 N CB -0.171 38.380 38.487 0.107 0.000 1.033 73 N HN 0.186 nan 8.380 nan 0.000 0.423 74 L N 1.697 123.043 121.223 0.206 0.000 2.131 74 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 74 L C 2.511 179.503 176.870 0.204 0.000 1.092 74 L CA 1.131 56.154 54.840 0.304 0.000 0.759 74 L CB -1.002 41.277 42.059 0.367 0.000 0.903 74 L HN 0.198 nan 8.230 nan 0.000 0.435 75 R N -0.381 120.059 120.500 -0.099 0.000 2.066 75 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 75 R C 2.409 178.563 176.300 -0.244 0.000 1.131 75 R CA 1.213 56.953 56.100 -0.601 0.000 0.955 75 R CB -0.014 29.845 30.300 -0.735 0.000 0.851 75 R HN 0.269 nan 8.270 nan 0.000 0.432 76 R N -0.595 119.834 120.500 -0.120 0.000 2.073 76 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 76 R C 2.420 178.715 176.300 -0.008 0.000 1.134 76 R CA 1.393 57.458 56.100 -0.059 0.000 0.952 76 R CB -0.644 29.634 30.300 -0.038 0.000 0.850 76 R HN 0.382 nan 8.270 nan 0.000 0.433 77 G N 0.251 109.071 108.800 0.034 0.000 2.442 77 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 77 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 77 G C 1.470 176.387 174.900 0.029 0.000 1.141 77 G CA 0.935 46.064 45.100 0.049 0.000 0.763 77 G HN 0.471 nan 8.290 nan 0.000 0.554 78 G N 0.889 109.705 108.800 0.027 0.000 2.402 78 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.216 78 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.216 78 G C 1.764 176.690 174.900 0.044 0.000 1.162 78 G CA 0.677 45.748 45.100 -0.049 0.000 0.777 78 G HN 0.431 nan 8.290 nan 0.000 0.539 79 I N 0.337 120.917 120.570 0.018 0.000 2.226 79 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 79 I C 2.835 178.987 176.117 0.058 0.000 1.100 79 I CA 1.448 62.771 61.300 0.040 0.000 1.374 79 I CB -0.130 37.862 38.000 -0.013 0.000 1.057 79 I HN 0.198 nan 8.210 nan 0.000 0.413 80 Q N 1.021 120.847 119.800 0.043 0.000 2.030 80 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 80 Q C 2.101 178.125 176.000 0.039 0.000 0.986 80 Q CA 2.117 57.941 55.803 0.037 0.000 0.843 80 Q CB -0.618 28.142 28.738 0.036 0.000 0.904 80 Q HN 0.486 nan 8.270 nan 0.000 0.420 81 F N 0.232 120.138 119.950 -0.073 0.000 2.095 81 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 81 F C 1.947 177.685 175.800 -0.103 0.000 1.104 81 F CA 1.832 59.775 58.000 -0.095 0.000 1.232 81 F CB -0.732 38.172 39.000 -0.160 0.000 0.987 81 F HN 0.168 nan 8.300 nan 0.000 0.475 82 A N 0.072 122.889 122.820 -0.005 0.000 1.877 82 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 82 A C 1.985 179.405 177.584 -0.273 0.000 1.186 82 A CA 2.036 53.942 52.037 -0.219 0.000 0.620 82 A CB -1.116 17.839 19.000 -0.074 0.000 0.822 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 D N -0.713 119.692 120.400 0.009 0.000 2.144 83 D HA -0.082 4.557 4.640 -0.000 0.000 0.199 83 D C 2.010 178.333 176.300 0.038 0.000 0.984 83 D CA 1.786 55.868 54.000 0.136 0.000 0.834 83 D CB -0.596 40.275 40.800 0.118 0.000 0.955 83 D HN 0.400 nan 8.370 nan 0.000 0.465 84 T N 0.826 115.339 114.554 -0.069 0.000 2.777 84 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 84 T C 1.949 176.589 174.700 -0.099 0.000 1.040 84 T CA 0.671 62.730 62.100 -0.069 0.000 1.141 84 T CB 0.190 68.984 68.868 -0.123 0.000 0.868 84 T HN -0.002 nan 8.240 nan 0.000 0.444 85 R N 0.784 121.117 120.500 -0.279 0.000 2.073 85 R HA 0.031 4.371 4.340 -0.000 0.000 0.234 85 R C 2.801 179.089 176.300 -0.019 0.000 1.134 85 R CA 1.494 57.470 56.100 -0.206 0.000 0.952 85 R CB -1.290 28.725 30.300 -0.475 0.000 0.850 85 R HN 0.491 nan 8.270 nan 0.000 0.433 86 G N -0.690 108.061 108.800 -0.082 0.000 2.432 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G C 1.405 176.387 174.900 0.137 0.000 1.135 86 G CA 0.498 45.643 45.100 0.075 0.000 0.767 86 G HN 0.353 nan 8.290 nan 0.000 0.550 87 Y N 1.695 121.999 120.300 0.007 0.000 2.243 87 Y HA 0.241 4.791 4.550 -0.000 0.000 0.293 87 Y C 2.812 178.655 175.900 -0.095 0.000 1.124 87 Y CA 0.929 59.016 58.100 -0.022 0.000 1.159 87 Y CB -0.268 38.173 38.460 -0.031 0.000 1.008 87 Y HN 0.210 nan 8.280 nan 0.000 0.527 88 A N -1.337 121.361 122.820 -0.203 0.000 2.014 88 A HA -0.025 4.294 4.320 -0.000 0.000 0.218 88 A C 0.920 178.043 177.584 -0.767 0.000 1.163 88 A CA 1.398 53.139 52.037 -0.494 0.000 0.652 88 A CB -0.597 18.114 19.000 -0.481 0.000 0.808 88 A HN 0.561 nan 8.150 nan 0.000 0.449 89 Y N -1.831 118.387 120.300 -0.137 0.000 2.641 89 Y HA 0.504 5.054 4.550 -0.000 0.000 0.108 89 Y C 0.219 176.065 175.900 -0.090 0.000 0.887 89 Y CA -0.201 57.836 58.100 -0.105 0.000 1.812 89 Y CB 0.124 38.532 38.460 -0.086 0.000 1.148 89 Y HN 0.210 nan 8.280 nan 0.000 0.271 90 D N -1.729 118.766 120.400 0.157 0.000 2.583 90 D HA 0.358 4.998 4.640 -0.000 0.000 0.248 90 D C 0.290 176.669 176.300 0.132 0.000 1.209 90 D CA -0.507 53.548 54.000 0.092 0.000 0.848 90 D CB 1.506 42.343 40.800 0.063 0.000 1.431 90 D HN 0.135 nan 8.370 nan 0.000 0.436 91 R N 0.416 121.020 120.500 0.173 0.000 2.081 91 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 91 R C 1.811 178.290 176.300 0.298 0.000 1.131 91 R CA 0.986 57.281 56.100 0.324 0.000 0.960 91 R CB -0.068 30.403 30.300 0.285 0.000 0.856 91 R HN 0.339 nan 8.270 nan 0.000 0.436 92 R N 0.632 121.227 120.500 0.158 0.000 2.193 92 R HA -0.095 4.244 4.340 -0.000 0.000 0.229 92 R C 1.512 177.881 176.300 0.114 0.000 1.110 92 R CA 1.047 57.206 56.100 0.098 0.000 0.988 92 R CB -0.153 30.095 30.300 -0.087 0.000 0.871 92 R HN 0.319 nan 8.270 nan 0.000 0.458 93 D N 0.535 120.980 120.400 0.076 0.000 2.144 93 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 93 D C 0.589 176.889 176.300 -0.001 0.000 0.984 93 D CA 0.785 54.795 54.000 0.017 0.000 0.834 93 D CB 0.018 40.813 40.800 -0.008 0.000 0.955 93 D HN -0.047 nan 8.370 nan 0.000 0.465 94 V N 1.277 121.184 119.914 -0.012 0.000 2.740 94 V HA 0.140 4.260 4.120 -0.000 0.000 0.303 94 V C 0.821 176.942 176.094 0.044 0.000 1.054 94 V CA 0.403 62.649 62.300 -0.089 0.000 1.106 94 V CB 1.254 32.814 31.823 -0.438 0.000 0.957 94 V HN 0.270 nan 8.190 nan 0.000 0.486 95 T N 1.014 115.591 114.554 0.038 0.000 2.864 95 T HA 0.546 4.895 4.350 -0.000 0.000 0.299 95 T C 1.000 175.735 174.700 0.058 0.000 1.166 95 T CA -0.056 62.089 62.100 0.076 0.000 1.007 95 T CB 1.722 70.626 68.868 0.059 0.000 1.219 95 T HN 0.678 nan 8.240 nan 0.000 0.506 96 G N 0.210 109.064 108.800 0.089 0.000 2.422 96 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.218 96 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.218 96 G C 1.403 176.214 174.900 -0.148 0.000 1.146 96 G CA 0.720 45.872 45.100 0.087 0.000 0.769 96 G HN 0.855 nan 8.290 nan 0.000 0.547 97 R N 0.154 120.531 120.500 -0.205 0.000 2.081 97 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 97 R C 2.688 178.804 176.300 -0.307 0.000 1.131 97 R CA 1.649 57.479 56.100 -0.451 0.000 0.960 97 R CB -0.272 29.918 30.300 -0.183 0.000 0.856 97 R HN 0.462 nan 8.270 nan 0.000 0.436 98 Q N 0.055 119.763 119.800 -0.153 0.000 2.050 98 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 98 Q C 2.183 178.048 176.000 -0.225 0.000 0.980 98 Q CA 1.099 56.832 55.803 -0.117 0.000 0.840 98 Q CB -0.044 28.707 28.738 0.022 0.000 0.898 98 Q HN 0.293 nan 8.270 nan 0.000 0.424 99 L N 0.331 121.450 121.223 -0.173 0.000 2.046 99 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 99 L C 2.382 179.110 176.870 -0.236 0.000 1.077 99 L CA 1.761 56.447 54.840 -0.257 0.000 0.747 99 L CB -1.435 40.608 42.059 -0.028 0.000 0.896 99 L HN 0.234 nan 8.230 nan 0.000 0.432 100 A N -0.139 122.585 122.820 -0.159 0.000 1.902 100 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 100 A C 2.128 179.630 177.584 -0.137 0.000 1.181 100 A CA 1.779 53.757 52.037 -0.098 0.000 0.623 100 A CB -0.645 18.131 19.000 -0.373 0.000 0.818 100 A HN 0.444 nan 8.150 nan 0.000 0.443 101 N N 0.362 118.923 118.700 -0.232 0.000 2.104 101 N HA -0.136 4.604 4.740 -0.000 0.000 0.190 101 N C 1.625 177.001 175.510 -0.225 0.000 1.024 101 N CA 1.801 54.733 53.050 -0.197 0.000 0.853 101 N CB -0.381 37.993 38.487 -0.189 0.000 1.008 101 N HN 0.208 nan 8.380 nan 0.000 0.424 102 V N 0.257 119.940 119.914 -0.384 0.000 2.358 102 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 102 V C 1.812 177.705 176.094 -0.334 0.000 1.047 102 V CA 1.266 63.256 62.300 -0.517 0.000 1.035 102 V CB -0.753 30.411 31.823 -1.099 0.000 0.658 102 V HN 0.236 nan 8.190 nan 0.000 0.452 103 Y N 0.749 120.932 120.300 -0.195 0.000 2.200 103 Y HA -0.110 4.439 4.550 -0.000 0.000 0.290 103 Y C 2.537 178.386 175.900 -0.085 0.000 1.137 103 Y CA 0.907 58.949 58.100 -0.096 0.000 1.163 103 Y CB -1.144 37.299 38.460 -0.029 0.000 0.988 103 Y HN 0.181 nan 8.280 nan 0.000 0.518 104 A N -0.177 122.677 122.820 0.056 0.000 1.883 104 A HA -0.323 3.996 4.320 -0.000 0.000 0.217 104 A C 2.238 179.806 177.584 -0.027 0.000 1.186 104 A CA 2.107 54.141 52.037 -0.006 0.000 0.624 104 A CB -0.951 18.024 19.000 -0.041 0.000 0.822 104 A HN 0.542 nan 8.150 nan 0.000 0.444 105 Q N -0.998 118.769 119.800 -0.054 0.000 2.124 105 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 105 Q C 1.987 177.964 176.000 -0.038 0.000 0.977 105 Q CA 2.026 57.796 55.803 -0.055 0.000 0.850 105 Q CB -0.232 28.456 28.738 -0.083 0.000 0.901 105 Q HN 0.640 nan 8.270 nan 0.000 0.429 106 T N 1.080 115.612 114.554 -0.036 0.000 2.770 106 T HA -0.078 4.272 4.350 -0.000 0.000 0.263 106 T C 1.801 176.488 174.700 -0.022 0.000 1.039 106 T CA 1.048 63.131 62.100 -0.027 0.000 1.142 106 T CB -0.189 68.677 68.868 -0.003 0.000 0.868 106 T HN 0.222 nan 8.240 nan 0.000 0.435 107 L N 0.819 122.051 121.223 0.015 0.000 2.083 107 L HA -0.013 4.326 4.340 -0.000 0.000 0.209 107 L C 2.991 179.895 176.870 0.056 0.000 1.083 107 L CA 1.276 56.130 54.840 0.024 0.000 0.752 107 L CB -0.958 41.133 42.059 0.053 0.000 0.899 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 G N -0.813 108.001 108.800 0.023 0.000 2.446 108 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 108 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 108 G C 1.561 176.515 174.900 0.091 0.000 1.168 108 G CA 1.428 46.553 45.100 0.043 0.000 0.771 108 G HN 0.302 nan 8.290 nan 0.000 0.551 109 T N 1.201 115.778 114.554 0.037 0.000 2.777 109 T HA -0.005 4.345 4.350 -0.000 0.000 0.266 109 T C 2.400 177.113 174.700 0.022 0.000 1.040 109 T CA 0.916 63.031 62.100 0.025 0.000 1.141 109 T CB -0.124 68.739 68.868 -0.008 0.000 0.868 109 T HN 0.252 nan 8.240 nan 0.000 0.444 110 I N 0.326 120.890 120.570 -0.010 0.000 2.179 110 I HA -0.141 4.029 4.170 -0.000 0.000 0.242 110 I C 2.135 178.278 176.117 0.045 0.000 1.088 110 I CA 1.375 62.641 61.300 -0.057 0.000 1.357 110 I CB -0.411 37.437 38.000 -0.252 0.000 1.051 110 I HN 0.138 nan 8.210 nan 0.000 0.409 111 F N 1.504 121.454 119.950 0.001 0.000 2.154 111 F HA -0.276 4.251 4.527 -0.000 0.000 0.301 111 F C 2.404 178.232 175.800 0.046 0.000 1.087 111 F CA 2.037 60.075 58.000 0.063 0.000 1.274 111 F CB -0.293 38.763 39.000 0.093 0.000 1.009 111 F HN -0.028 nan 8.300 nan 0.000 0.485 112 T N -0.920 113.707 114.554 0.121 0.000 3.010 112 T HA -0.015 4.334 4.350 -0.000 0.000 0.252 112 T C 1.561 176.251 174.700 -0.016 0.000 1.047 112 T CA 1.042 63.170 62.100 0.048 0.000 1.140 112 T CB 0.044 68.977 68.868 0.110 0.000 0.885 112 T HN 0.158 nan 8.240 nan 0.000 0.464 113 E N 0.827 121.023 120.200 -0.008 0.000 2.389 113 E HA 0.205 4.555 4.350 -0.000 0.000 0.199 113 E C 0.991 177.577 176.600 -0.024 0.000 0.978 113 E CA 0.094 56.485 56.400 -0.016 0.000 0.912 113 E CB 0.100 29.797 29.700 -0.006 0.000 0.907 113 E HN 0.463 nan 8.360 nan 0.000 0.494 114 Q N 0.011 119.793 119.800 -0.029 0.000 2.407 114 Q HA 0.368 4.708 4.340 -0.000 0.000 0.214 114 Q C 1.028 177.014 176.000 -0.024 0.000 1.043 114 Q CA 0.384 56.179 55.803 -0.014 0.000 0.983 114 Q CB 1.122 29.864 28.738 0.007 0.000 1.211 114 Q HN 0.040 nan 8.270 nan 0.000 0.564 115 A N 1.794 124.612 122.820 -0.004 0.000 1.832 115 A HA -0.052 4.267 4.320 -0.000 0.000 0.214 115 A C 0.449 178.017 177.584 -0.028 0.000 1.200 115 A CA 1.317 53.345 52.037 -0.015 0.000 0.610 115 A CB -0.234 18.766 19.000 -0.000 0.000 0.842 115 A HN 0.576 nan 8.150 nan 0.000 0.444 116 K N 0.770 121.174 120.400 0.006 0.000 2.159 116 K HA 0.388 4.708 4.320 -0.000 0.000 0.266 116 K C -2.785 173.851 176.600 0.060 0.000 0.975 116 K CA -2.489 53.803 56.287 0.010 0.000 0.865 116 K CB 1.413 33.929 32.500 0.028 0.000 1.087 116 K HN 0.154 nan 8.250 nan 0.000 0.446 117 P HA -0.001 nan 4.420 nan 0.000 0.274 117 P C -0.978 176.510 177.300 0.313 0.000 1.246 117 P CA -0.245 62.938 63.100 0.138 0.000 0.795 117 P CB 0.410 32.156 31.700 0.076 0.000 1.006 118 Y N 0.296 120.692 120.300 0.160 0.000 2.359 118 Y HA 0.097 4.647 4.550 -0.000 0.000 0.334 118 Y C 1.183 177.170 175.900 0.145 0.000 1.058 118 Y CA -0.236 57.946 58.100 0.136 0.000 1.244 118 Y CB 0.105 38.656 38.460 0.152 0.000 1.187 118 Y HN 0.352 nan 8.280 nan 0.000 0.510 119 E N 3.629 123.915 120.200 0.143 0.000 1.979 119 E HA 0.347 4.697 4.350 -0.000 0.000 0.285 119 E C -0.741 175.946 176.600 0.146 0.000 1.188 119 E CA -0.313 56.142 56.400 0.093 0.000 1.214 119 E CB 0.031 29.745 29.700 0.023 0.000 1.210 119 E HN 0.393 nan 8.360 nan 0.000 0.477 120 V N -1.320 118.731 119.914 0.228 0.000 3.188 120 V HA 0.589 4.709 4.120 -0.000 0.000 0.305 120 V C -1.055 175.148 176.094 0.181 0.000 1.232 120 V CA -1.049 61.382 62.300 0.220 0.000 1.043 120 V CB 2.463 34.453 31.823 0.277 0.000 1.068 120 V HN 0.316 nan 8.190 nan 0.000 0.439 121 E N 1.373 121.613 120.200 0.067 0.000 2.290 121 E HA 0.726 5.076 4.350 -0.000 0.000 0.274 121 E C -1.817 174.698 176.600 -0.142 0.000 0.889 121 E CA -0.727 55.675 56.400 0.004 0.000 0.760 121 E CB 2.157 31.869 29.700 0.021 0.000 1.206 121 E HN 0.841 nan 8.360 nan 0.000 0.419 122 L N 2.479 123.591 121.223 -0.185 0.000 2.333 122 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 122 L C -0.684 176.033 176.870 -0.256 0.000 1.010 122 L CA -1.238 53.383 54.840 -0.365 0.000 0.818 122 L CB 1.987 43.764 42.059 -0.471 0.000 1.306 122 L HN 0.585 nan 8.230 nan 0.000 0.430 123 C N 2.206 121.315 119.300 -0.319 0.000 2.431 123 C HA 0.801 5.261 4.460 -0.000 0.000 0.321 123 C C -0.587 174.400 174.990 -0.005 0.000 1.202 123 C CA -0.335 58.633 59.018 -0.084 0.000 1.398 123 C CB 1.107 28.856 27.740 0.016 0.000 2.047 123 C HN 0.565 nan 8.230 nan 0.000 0.465 124 V N 5.553 125.569 119.914 0.171 0.000 2.495 124 V HA 0.861 4.981 4.120 -0.000 0.000 0.298 124 V C 0.443 176.760 176.094 0.373 0.000 1.031 124 V CA 0.008 62.485 62.300 0.295 0.000 0.871 124 V CB 1.472 33.483 31.823 0.313 0.000 0.988 124 V HN 1.203 nan 8.190 nan 0.000 0.432 125 A N 4.054 127.121 122.820 0.411 0.000 2.413 125 A HA 0.922 5.242 4.320 -0.000 0.000 0.307 125 A C -0.760 177.008 177.584 0.306 0.000 1.087 125 A CA -0.617 51.622 52.037 0.336 0.000 0.750 125 A CB 1.837 21.016 19.000 0.298 0.000 1.296 125 A HN 0.849 nan 8.150 nan 0.000 0.423 126 E N 0.631 120.960 120.200 0.216 0.000 2.314 126 E HA 0.607 4.957 4.350 -0.000 0.000 0.272 126 E C -1.165 175.487 176.600 0.086 0.000 0.884 126 E CA -0.729 55.771 56.400 0.167 0.000 0.753 126 E CB 2.131 31.935 29.700 0.173 0.000 1.213 126 E HN 0.902 nan 8.360 nan 0.000 0.432 127 V N 0.350 120.293 119.914 0.049 0.000 3.103 127 V HA 0.932 5.052 4.120 -0.000 0.000 0.318 127 V C 0.275 176.340 176.094 -0.048 0.000 1.114 127 V CA -0.518 61.783 62.300 0.002 0.000 1.020 127 V CB 1.112 32.938 31.823 0.006 0.000 1.085 127 V HN 0.865 nan 8.190 nan 0.000 0.446 128 A N 0.484 123.281 122.820 -0.040 0.000 2.386 128 A HA 0.384 4.704 4.320 -0.000 0.000 0.246 128 A C 0.346 177.896 177.584 -0.057 0.000 1.089 128 A CA -0.208 51.808 52.037 -0.035 0.000 0.790 128 A CB -0.414 18.587 19.000 0.002 0.000 1.042 128 A HN 0.991 nan 8.150 nan 0.000 0.497 129 H N -0.642 118.473 119.070 0.075 0.000 2.615 129 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 129 H C -0.326 175.068 175.328 0.111 0.000 1.148 129 H CA 0.370 56.482 56.048 0.107 0.000 1.401 129 H CB 0.377 30.199 29.762 0.100 0.000 1.461 129 H HN 0.658 nan 8.280 nan 0.000 0.588 130 Y N 0.694 121.092 120.300 0.163 0.000 2.987 130 Y HA -0.079 4.470 4.550 -0.000 0.000 0.339 130 Y C 1.489 177.436 175.900 0.078 0.000 1.272 130 Y CA 1.364 59.520 58.100 0.093 0.000 1.562 130 Y CB 0.010 38.518 38.460 0.081 0.000 1.253 130 Y HN 0.969 nan 8.280 nan 0.000 0.604 131 G N 3.754 112.090 108.800 -0.773 0.000 2.212 131 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 131 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 131 G C 0.102 174.884 174.900 -0.198 0.000 1.002 131 G CA 0.571 45.340 45.100 -0.552 0.000 0.729 131 G HN 0.767 nan 8.290 nan 0.000 0.517 132 E N -0.172 119.969 120.200 -0.097 0.000 2.249 132 E HA 0.686 5.036 4.350 -0.000 0.000 0.263 132 E C 0.122 176.706 176.600 -0.026 0.000 0.950 132 E CA -0.186 56.203 56.400 -0.018 0.000 0.827 132 E CB 1.159 30.901 29.700 0.070 0.000 1.220 132 E HN 0.295 nan 8.360 nan 0.000 0.411 133 T N 0.550 115.097 114.554 -0.012 0.000 2.809 133 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 133 T C -0.647 174.051 174.700 -0.003 0.000 0.992 133 T CA -0.891 61.198 62.100 -0.018 0.000 0.957 133 T CB 1.237 70.091 68.868 -0.023 0.000 0.942 133 T HN 0.437 nan 8.240 nan 0.000 0.439 134 K N 1.932 122.327 120.400 -0.007 0.000 2.589 134 K HA 0.319 4.639 4.320 -0.000 0.000 0.265 134 K C -1.108 175.484 176.600 -0.014 0.000 0.935 134 K CA -0.778 55.508 56.287 -0.001 0.000 0.850 134 K CB 2.322 34.834 32.500 0.019 0.000 1.372 134 K HN 0.755 nan 8.250 nan 0.000 0.420 135 R N 3.779 124.268 120.500 -0.017 0.000 2.491 135 R HA 0.231 4.571 4.340 -0.000 0.000 0.283 135 R C -2.192 174.087 176.300 -0.035 0.000 1.072 135 R CA -0.939 55.144 56.100 -0.028 0.000 1.048 135 R CB 0.385 30.663 30.300 -0.036 0.000 0.983 135 R HN 0.326 nan 8.270 nan 0.000 0.450 136 P HA -0.056 nan 4.420 nan 0.000 0.269 136 P C -1.158 176.102 177.300 -0.067 0.000 1.211 136 P CA 0.412 63.488 63.100 -0.039 0.000 0.781 136 P CB 0.517 32.193 31.700 -0.041 0.000 0.877 137 E N 0.745 120.913 120.200 -0.054 0.000 2.266 137 E HA 0.563 4.912 4.350 -0.000 0.000 0.268 137 E C -0.953 175.547 176.600 -0.168 0.000 0.879 137 E CA -0.622 55.687 56.400 -0.152 0.000 0.762 137 E CB 1.393 31.070 29.700 -0.039 0.000 1.199 137 E HN 0.266 nan 8.360 nan 0.000 0.422 138 L N 2.879 123.875 121.223 -0.379 0.000 2.410 138 L HA 0.544 4.883 4.340 -0.000 0.000 0.270 138 L C -1.385 175.225 176.870 -0.434 0.000 0.983 138 L CA -0.889 53.808 54.840 -0.239 0.000 0.822 138 L CB 1.125 43.077 42.059 -0.178 0.000 1.285 138 L HN 0.541 nan 8.230 nan 0.000 0.409 139 Y N 1.334 121.636 120.300 0.003 0.000 2.442 139 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 139 Y C -0.261 175.627 175.900 -0.020 0.000 0.976 139 Y CA -0.738 57.356 58.100 -0.011 0.000 1.040 139 Y CB 2.312 40.781 38.460 0.015 0.000 1.228 139 Y HN 0.467 nan 8.280 nan 0.000 0.451 140 R N 2.960 123.518 120.500 0.097 0.000 2.494 140 R HA 0.796 5.136 4.340 -0.000 0.000 0.305 140 R C -2.055 174.253 176.300 0.013 0.000 0.959 140 R CA -0.611 55.502 56.100 0.022 0.000 0.864 140 R CB 0.835 31.124 30.300 -0.018 0.000 1.159 140 R HN 0.707 nan 8.270 nan 0.000 0.446 141 I N 3.092 123.648 120.570 -0.024 0.000 2.465 141 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 141 I C 0.273 176.346 176.117 -0.073 0.000 1.014 141 I CA -0.407 60.870 61.300 -0.039 0.000 1.093 141 I CB 2.213 40.209 38.000 -0.007 0.000 1.267 141 I HN 0.750 nan 8.210 nan 0.000 0.431 142 T N 1.187 115.664 114.554 -0.128 0.000 2.936 142 T HA 0.325 4.675 4.350 -0.000 0.000 0.282 142 T C 1.122 175.691 174.700 -0.218 0.000 1.003 142 T CA -0.414 61.571 62.100 -0.192 0.000 1.005 142 T CB 0.635 69.290 68.868 -0.356 0.000 1.097 142 T HN 0.592 nan 8.240 nan 0.000 0.532 143 Y N 0.425 120.718 120.300 -0.012 0.000 2.538 143 Y HA -0.043 4.507 4.550 -0.000 0.000 0.287 143 Y C 1.371 177.243 175.900 -0.047 0.000 1.157 143 Y CA 1.234 59.364 58.100 0.051 0.000 1.338 143 Y CB -0.942 37.598 38.460 0.133 0.000 0.970 143 Y HN 0.687 nan 8.280 nan 0.000 0.564 144 D N -1.279 118.718 120.400 -0.671 0.000 2.433 144 D HA 0.222 4.861 4.640 -0.000 0.000 0.211 144 D C 1.691 177.756 176.300 -0.391 0.000 1.114 144 D CA 0.369 53.888 54.000 -0.801 0.000 0.837 144 D CB 0.170 40.186 40.800 -1.307 0.000 0.984 144 D HN 0.460 nan 8.370 nan 0.000 0.505 145 G N 0.133 108.784 108.800 -0.250 0.000 2.176 145 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 145 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 145 G C 0.233 175.044 174.900 -0.147 0.000 0.986 145 G CA 0.105 45.122 45.100 -0.140 0.000 0.643 145 G HN 0.368 nan 8.290 nan 0.000 0.522 146 S N 0.115 115.686 115.700 -0.215 0.000 2.564 146 S HA 0.622 5.092 4.470 -0.000 0.000 0.278 146 S C 0.178 174.711 174.600 -0.112 0.000 1.333 146 S CA 0.335 58.435 58.200 -0.167 0.000 1.048 146 S CB 1.778 64.851 63.200 -0.212 0.000 0.900 146 S HN 0.878 nan 8.310 nan 0.000 0.505 147 I N 1.332 121.862 120.570 -0.067 0.000 2.647 147 I HA 0.757 4.927 4.170 -0.000 0.000 0.295 147 I C -1.056 175.062 176.117 0.002 0.000 1.078 147 I CA -0.761 60.529 61.300 -0.017 0.000 1.048 147 I CB 1.573 39.572 38.000 -0.001 0.000 1.239 147 I HN 0.691 nan 8.210 nan 0.000 0.421 148 A N 4.995 127.832 122.820 0.029 0.000 2.449 148 A HA 0.464 4.784 4.320 -0.000 0.000 0.302 148 A C -1.576 176.008 177.584 0.001 0.000 1.048 148 A CA -0.569 51.468 52.037 0.000 0.000 0.708 148 A CB 1.472 20.444 19.000 -0.046 0.000 1.274 148 A HN 0.689 nan 8.150 nan 0.000 0.410 149 D N 2.033 122.399 120.400 -0.056 0.000 2.411 149 D HA 0.268 4.908 4.640 -0.000 0.000 0.225 149 D C -0.538 175.606 176.300 -0.259 0.000 1.156 149 D CA 0.138 54.014 54.000 -0.206 0.000 0.874 149 D CB 0.671 41.384 40.800 -0.145 0.000 1.034 149 D HN 0.368 nan 8.370 nan 0.000 0.502 150 E N 4.045 124.057 120.200 -0.314 0.000 2.216 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 150 E C -1.530 174.831 176.600 -0.399 0.000 0.997 150 E CA -1.809 54.393 56.400 -0.330 0.000 0.817 150 E CB 1.817 31.338 29.700 -0.298 0.000 1.096 150 E HN 0.350 nan 8.360 nan 0.000 0.393 151 P HA 0.034 nan 4.420 nan 0.000 0.234 151 P C 0.476 177.351 177.300 -0.708 0.000 1.175 151 P CA 0.906 63.650 63.100 -0.594 0.000 0.801 151 P CB 0.780 32.065 31.700 -0.691 0.000 0.891 152 H N -1.036 117.759 119.070 -0.459 0.000 2.545 152 H HA 0.280 4.836 4.556 -0.000 0.000 0.251 152 H C 0.706 175.743 175.328 -0.485 0.000 0.934 152 H CA 0.502 56.211 56.048 -0.565 0.000 1.116 152 H CB 0.516 29.729 29.762 -0.915 0.000 1.439 152 H HN 0.148 nan 8.280 nan 0.000 0.445 153 F N -0.990 118.806 119.950 -0.256 0.000 2.713 153 F HA 0.637 5.164 4.527 -0.000 0.000 0.311 153 F C -1.652 174.067 175.800 -0.135 0.000 1.141 153 F CA -1.386 56.495 58.000 -0.199 0.000 0.939 153 F CB 1.128 39.989 39.000 -0.230 0.000 1.325 153 F HN -0.293 nan 8.300 nan 0.000 0.453 154 V N 1.617 121.656 119.914 0.208 0.000 2.841 154 V HA 0.797 4.917 4.120 -0.000 0.000 0.310 154 V C -1.162 175.026 176.094 0.157 0.000 1.090 154 V CA -0.839 61.536 62.300 0.125 0.000 0.930 154 V CB 2.044 33.886 31.823 0.031 0.000 1.014 154 V HN 0.835 nan 8.190 nan 0.000 0.425 155 V N 5.082 125.070 119.914 0.124 0.000 2.709 155 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 155 V C -0.477 175.643 176.094 0.042 0.000 1.062 155 V CA -0.397 61.949 62.300 0.077 0.000 0.901 155 V CB 1.924 33.791 31.823 0.074 0.000 1.003 155 V HN 0.917 nan 8.190 nan 0.000 0.425 156 M N 2.564 122.176 119.600 0.020 0.000 2.520 156 M HA 0.811 5.291 4.480 -0.000 0.000 0.283 156 M C 0.023 176.326 176.300 0.005 0.000 1.237 156 M CA -0.417 54.886 55.300 0.005 0.000 0.885 156 M CB 2.468 35.050 32.600 -0.030 0.000 1.727 156 M HN 0.990 nan 8.290 nan 0.000 0.468 157 G N 0.621 109.431 108.800 0.018 0.000 2.721 157 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 157 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 157 G C 0.119 175.036 174.900 0.029 0.000 1.236 157 G CA -0.110 45.006 45.100 0.026 0.000 0.786 157 G HN 1.772 nan 8.290 nan 0.000 0.616 158 G N 0.313 109.133 108.800 0.033 0.000 2.582 158 G HA2 0.236 4.196 3.960 -0.000 0.000 0.288 158 G HA3 0.236 4.196 3.960 -0.000 0.000 0.288 158 G C 0.793 175.708 174.900 0.026 0.000 1.247 158 G CA 1.459 46.575 45.100 0.028 0.000 0.972 158 G HN 2.808 nan 8.290 nan 0.000 0.557 159 T N -2.002 112.564 114.554 0.020 0.000 2.762 159 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 159 T C 1.464 176.173 174.700 0.017 0.000 0.977 159 T CA 0.752 62.864 62.100 0.019 0.000 0.961 159 T CB 1.061 69.937 68.868 0.014 0.000 0.944 159 T HN 1.474 nan 8.240 nan 0.000 0.481 160 T N 0.417 114.984 114.554 0.022 0.000 2.937 160 T HA -0.046 4.303 4.350 -0.000 0.000 0.260 160 T C 1.634 176.346 174.700 0.020 0.000 1.051 160 T CA 0.179 62.293 62.100 0.023 0.000 1.141 160 T CB -0.192 68.696 68.868 0.034 0.000 0.879 160 T HN 0.484 nan 8.240 nan 0.000 0.459 161 E N 2.429 122.642 120.200 0.022 0.000 2.082 161 E HA -0.147 4.203 4.350 -0.000 0.000 0.215 161 E C -0.134 176.472 176.600 0.010 0.000 1.048 161 E CA 1.978 58.391 56.400 0.021 0.000 0.869 161 E CB -2.005 27.707 29.700 0.018 0.000 0.773 161 E HN 0.429 nan 8.360 nan 0.000 0.466 162 P HA -0.125 nan 4.420 nan 0.000 0.215 162 P C 1.790 179.076 177.300 -0.022 0.000 1.157 162 P CA 1.249 64.345 63.100 -0.007 0.000 0.874 162 P CB -0.161 31.536 31.700 -0.006 0.000 0.790 163 I N -1.100 119.454 120.570 -0.026 0.000 2.252 163 I HA -0.223 3.946 4.170 -0.000 0.000 0.245 163 I C 2.341 178.403 176.117 -0.091 0.000 1.102 163 I CA 1.334 62.601 61.300 -0.054 0.000 1.385 163 I CB -1.049 36.927 38.000 -0.040 0.000 1.064 163 I HN -0.090 nan 8.210 nan 0.000 0.414 164 A N 1.845 124.641 122.820 -0.039 0.000 1.841 164 A HA -0.234 4.085 4.320 -0.000 0.000 0.216 164 A C 2.146 179.706 177.584 -0.040 0.000 1.199 164 A CA 2.148 54.180 52.037 -0.007 0.000 0.621 164 A CB -0.870 18.177 19.000 0.079 0.000 0.835 164 A HN 0.427 nan 8.150 nan 0.000 0.445 165 N N 0.491 119.188 118.700 -0.006 0.000 2.069 165 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 165 N C 1.922 177.407 175.510 -0.041 0.000 1.031 165 N CA 1.682 54.731 53.050 -0.002 0.000 0.852 165 N CB -0.709 37.781 38.487 0.005 0.000 1.018 165 N HN 0.495 nan 8.380 nan 0.000 0.423 166 A N 1.260 124.041 122.820 -0.065 0.000 1.986 166 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 166 A C 2.390 179.900 177.584 -0.124 0.000 1.171 166 A CA 1.140 53.131 52.037 -0.078 0.000 0.640 166 A CB -0.645 18.310 19.000 -0.075 0.000 0.811 166 A HN 0.235 nan 8.150 nan 0.000 0.451 167 L N -1.486 119.593 121.223 -0.240 0.000 2.162 167 L HA -0.035 4.305 4.340 -0.000 0.000 0.205 167 L C 2.491 179.211 176.870 -0.251 0.000 1.086 167 L CA 1.272 55.869 54.840 -0.405 0.000 0.778 167 L CB -0.283 41.174 42.059 -1.003 0.000 0.928 167 L HN 0.387 nan 8.230 nan 0.000 0.446 168 K N 0.408 120.739 120.400 -0.114 0.000 2.281 168 K HA -0.217 4.103 4.320 -0.000 0.000 0.203 168 K C 1.653 178.309 176.600 0.093 0.000 1.046 168 K CA 1.479 57.852 56.287 0.143 0.000 0.938 168 K CB 0.190 32.786 32.500 0.159 0.000 0.737 168 K HN 0.401 nan 8.250 nan 0.000 0.458 169 E N -0.761 119.453 120.200 0.023 0.000 2.099 169 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 169 E C 1.814 178.421 176.600 0.012 0.000 0.962 169 E CA 1.092 57.503 56.400 0.018 0.000 0.826 169 E CB 0.273 29.972 29.700 -0.001 0.000 0.788 169 E HN 0.294 nan 8.360 nan 0.000 0.461 170 S N 0.045 115.741 115.700 -0.008 0.000 2.527 170 S HA -0.056 4.414 4.470 -0.000 0.000 0.222 170 S C 0.544 175.141 174.600 -0.004 0.000 0.985 170 S CA -0.246 57.943 58.200 -0.018 0.000 0.921 170 S CB -0.359 62.817 63.200 -0.040 0.000 0.772 170 S HN 0.221 nan 8.310 nan 0.000 0.529 171 Y N 2.989 123.246 120.300 -0.072 0.000 2.610 171 Y HA 0.386 4.935 4.550 -0.000 0.000 0.332 171 Y C 0.050 175.928 175.900 -0.037 0.000 1.201 171 Y CA -0.412 57.664 58.100 -0.039 0.000 1.465 171 Y CB 0.110 38.593 38.460 0.038 0.000 1.283 171 Y HN 0.290 nan 8.280 nan 0.000 0.563 172 A N 6.483 128.709 122.820 -0.991 0.000 2.375 172 A HA 0.378 4.697 4.320 -0.000 0.000 0.295 172 A C -1.039 176.047 177.584 -0.831 0.000 1.066 172 A CA -0.994 50.630 52.037 -0.688 0.000 0.722 172 A CB 0.529 19.335 19.000 -0.323 0.000 1.206 172 A HN 0.788 nan 8.150 nan 0.000 0.435 173 E N 2.325 122.221 120.200 -0.507 0.000 2.415 173 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 173 E C -0.124 176.405 176.600 -0.118 0.000 0.995 173 E CA -0.058 56.231 56.400 -0.186 0.000 0.915 173 E CB 0.157 29.884 29.700 0.044 0.000 0.951 173 E HN 0.700 nan 8.360 nan 0.000 0.449 174 N N -0.085 118.586 118.700 -0.048 0.000 2.901 174 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 174 N C -0.365 175.140 175.510 -0.009 0.000 1.044 174 N CA 0.226 53.266 53.050 -0.018 0.000 0.847 174 N CB -0.973 37.501 38.487 -0.022 0.000 1.127 174 N HN 0.722 nan 8.380 nan 0.000 0.562 175 A N 1.306 124.101 122.820 -0.042 0.000 2.507 175 A HA 0.376 4.696 4.320 -0.000 0.000 0.235 175 A C 1.081 178.716 177.584 0.084 0.000 1.070 175 A CA 0.666 52.685 52.037 -0.031 0.000 0.768 175 A CB 0.323 19.266 19.000 -0.094 0.000 1.011 175 A HN 0.485 nan 8.150 nan 0.000 0.502 176 S N 1.259 116.990 115.700 0.051 0.000 2.626 176 S HA 0.236 4.706 4.470 -0.000 0.000 0.257 176 S C 1.148 175.777 174.600 0.047 0.000 1.288 176 S CA 0.145 58.405 58.200 0.099 0.000 0.980 176 S CB 0.263 63.486 63.200 0.039 0.000 0.975 176 S HN 1.200 nan 8.310 nan 0.000 0.577 177 L N 1.152 122.383 121.223 0.013 0.000 1.989 177 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 177 L C 2.575 179.309 176.870 -0.226 0.000 1.071 177 L CA 2.519 57.181 54.840 -0.297 0.000 0.749 177 L CB -1.797 40.165 42.059 -0.161 0.000 0.890 177 L HN 0.961 nan 8.230 nan 0.000 0.431 178 T N -0.496 113.993 114.554 -0.109 0.000 2.684 178 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 178 T C 1.576 176.224 174.700 -0.087 0.000 1.036 178 T CA 1.572 63.620 62.100 -0.087 0.000 1.148 178 T CB -0.443 68.395 68.868 -0.050 0.000 0.863 178 T HN 0.430 nan 8.240 nan 0.000 0.436 179 D N 1.275 121.630 120.400 -0.074 0.000 2.117 179 D HA -0.047 4.592 4.640 -0.000 0.000 0.197 179 D C 2.441 178.689 176.300 -0.087 0.000 0.987 179 D CA 1.320 55.279 54.000 -0.070 0.000 0.829 179 D CB -0.312 40.453 40.800 -0.059 0.000 0.961 179 D HN 0.414 nan 8.370 nan 0.000 0.460 180 A N 1.054 123.804 122.820 -0.116 0.000 1.902 180 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 180 A C 2.173 179.681 177.584 -0.127 0.000 1.181 180 A CA 0.962 52.925 52.037 -0.124 0.000 0.623 180 A CB -0.711 18.162 19.000 -0.211 0.000 0.818 180 A HN 0.215 nan 8.150 nan 0.000 0.443 181 L N -0.454 120.673 121.223 -0.160 0.000 1.989 181 L HA -0.153 4.187 4.340 -0.000 0.000 0.211 181 L C 2.386 179.210 176.870 -0.078 0.000 1.071 181 L CA 2.207 56.975 54.840 -0.120 0.000 0.749 181 L CB -0.780 41.208 42.059 -0.118 0.000 0.890 181 L HN 0.272 nan 8.230 nan 0.000 0.431 182 R N -0.063 120.395 120.500 -0.071 0.000 2.097 182 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 182 R C 2.259 178.528 176.300 -0.052 0.000 1.135 182 R CA 2.236 58.303 56.100 -0.054 0.000 0.934 182 R CB -1.012 29.258 30.300 -0.050 0.000 0.846 182 R HN 0.460 nan 8.270 nan 0.000 0.431 183 I N 0.032 120.568 120.570 -0.056 0.000 2.185 183 I HA -0.381 3.789 4.170 -0.000 0.000 0.246 183 I C 2.284 178.366 176.117 -0.058 0.000 1.088 183 I CA 1.722 62.990 61.300 -0.054 0.000 1.347 183 I CB -0.476 37.495 38.000 -0.048 0.000 1.041 183 I HN 0.263 nan 8.210 nan 0.000 0.415 184 A N 0.348 123.135 122.820 -0.054 0.000 1.855 184 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 184 A C 2.384 179.940 177.584 -0.047 0.000 1.191 184 A CA 1.732 53.736 52.037 -0.054 0.000 0.613 184 A CB -1.023 17.950 19.000 -0.044 0.000 0.829 184 A HN 0.224 nan 8.150 nan 0.000 0.442 185 V N 0.142 120.032 119.914 -0.040 0.000 2.469 185 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 185 V C 2.941 179.016 176.094 -0.032 0.000 1.064 185 V CA 1.928 64.209 62.300 -0.030 0.000 1.066 185 V CB -1.423 30.383 31.823 -0.028 0.000 0.667 185 V HN 0.638 nan 8.190 nan 0.000 0.461 186 A N 0.406 123.203 122.820 -0.039 0.000 1.825 186 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 186 A C 2.480 180.038 177.584 -0.044 0.000 1.206 186 A CA 1.925 53.939 52.037 -0.038 0.000 0.609 186 A CB -1.197 17.779 19.000 -0.041 0.000 0.851 186 A HN 0.594 nan 8.150 nan 0.000 0.445 187 A N -1.154 121.629 122.820 -0.061 0.000 2.093 187 A HA -0.137 4.183 4.320 -0.000 0.000 0.222 187 A C 2.070 179.617 177.584 -0.061 0.000 1.162 187 A CA 1.958 53.949 52.037 -0.077 0.000 0.655 187 A CB -0.566 18.357 19.000 -0.128 0.000 0.805 187 A HN 0.521 nan 8.150 nan 0.000 0.461 188 L N -0.680 120.515 121.223 -0.047 0.000 2.044 188 L HA -0.015 4.324 4.340 -0.000 0.000 0.205 188 L C 2.489 179.346 176.870 -0.021 0.000 1.075 188 L CA 1.686 56.508 54.840 -0.030 0.000 0.747 188 L CB -0.609 41.437 42.059 -0.020 0.000 0.903 188 L HN 0.340 nan 8.230 nan 0.000 0.435 189 R N -0.268 120.219 120.500 -0.021 0.000 2.096 189 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 189 R C 1.288 177.578 176.300 -0.015 0.000 1.127 189 R CA 0.665 56.756 56.100 -0.015 0.000 0.968 189 R CB -0.648 29.643 30.300 -0.015 0.000 0.861 189 R HN 0.438 nan 8.270 nan 0.000 0.440 205 V N 1.757 121.671 119.914 0.001 0.000 2.392 205 V HA -0.209 3.910 4.120 -0.000 0.000 0.249 205 V C 3.113 179.212 176.094 0.008 0.000 1.059 205 V CA 3.277 65.579 62.300 0.004 0.000 1.051 205 V CB -0.599 31.225 31.823 0.002 0.000 0.658 205 V HN 1.055 nan 8.190 nan 0.000 0.455 206 A N 0.124 122.948 122.820 0.006 0.000 2.070 206 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 206 A C 2.188 179.778 177.584 0.010 0.000 1.159 206 A CA 1.909 53.950 52.037 0.007 0.000 0.656 206 A CB -0.372 18.631 19.000 0.005 0.000 0.800 206 A HN 0.723 nan 8.150 nan 0.000 0.453 207 S N -1.708 113.998 115.700 0.010 0.000 2.602 207 S HA 0.601 5.071 4.470 -0.000 0.000 0.240 207 S C -0.049 174.563 174.600 0.019 0.000 0.992 207 S CA -0.528 57.680 58.200 0.013 0.000 0.971 207 S CB -0.278 62.928 63.200 0.010 0.000 0.855 207 S HN 0.255 nan 8.310 nan 0.000 0.481 208 L N 1.201 122.437 121.223 0.021 0.000 2.381 208 L HA 0.596 4.935 4.340 -0.000 0.000 0.268 208 L C -0.481 176.411 176.870 0.037 0.000 0.997 208 L CA -0.474 54.382 54.840 0.027 0.000 0.818 208 L CB 2.395 44.465 42.059 0.018 0.000 1.310 208 L HN 0.215 nan 8.230 nan 0.000 0.416 209 E N 2.046 122.277 120.200 0.051 0.000 2.129 209 E HA 0.552 4.902 4.350 -0.000 0.000 0.268 209 E C -1.695 174.948 176.600 0.073 0.000 0.900 209 E CA -0.495 55.946 56.400 0.068 0.000 0.755 209 E CB 2.046 31.799 29.700 0.088 0.000 1.117 209 E HN 0.267 nan 8.360 nan 0.000 0.410 210 V N 2.467 122.416 119.914 0.059 0.000 2.656 210 V HA 0.870 4.990 4.120 -0.000 0.000 0.307 210 V C -0.547 175.563 176.094 0.026 0.000 1.051 210 V CA -0.545 61.786 62.300 0.052 0.000 0.893 210 V CB 1.592 33.424 31.823 0.015 0.000 0.999 210 V HN 0.796 nan 8.190 nan 0.000 0.426 211 A N 3.483 126.329 122.820 0.043 0.000 2.612 211 A HA 0.962 5.282 4.320 -0.000 0.000 0.293 211 A C -1.160 176.434 177.584 0.018 0.000 1.075 211 A CA -0.342 51.633 52.037 -0.103 0.000 0.680 211 A CB 2.134 20.932 19.000 -0.337 0.000 1.279 211 A HN 1.744 nan 8.150 nan 0.000 0.411 212 V N -1.389 118.466 119.914 -0.098 0.000 2.962 212 V HA 0.775 4.894 4.120 -0.000 0.000 0.313 212 V C -0.801 175.346 176.094 0.087 0.000 1.099 212 V CA -0.868 61.480 62.300 0.081 0.000 0.971 212 V CB 1.821 33.725 31.823 0.134 0.000 1.028 212 V HN 0.821 nan 8.190 nan 0.000 0.430 213 L N 2.777 124.126 121.223 0.210 0.000 2.287 213 L HA 0.448 4.788 4.340 -0.000 0.000 0.280 213 L C -0.448 176.502 176.870 0.134 0.000 1.055 213 L CA -0.111 54.864 54.840 0.224 0.000 0.863 213 L CB 0.799 43.019 42.059 0.268 0.000 1.245 213 L HN 0.814 nan 8.230 nan 0.000 0.432 214 D N 2.718 123.186 120.400 0.113 0.000 2.339 214 D HA 0.208 4.848 4.640 -0.000 0.000 0.241 214 D C 0.924 177.267 176.300 0.072 0.000 1.183 214 D CA -0.166 53.886 54.000 0.086 0.000 0.859 214 D CB 1.954 42.810 40.800 0.094 0.000 1.067 214 D HN 0.533 nan 8.370 nan 0.000 0.484 215 A N 4.275 127.109 122.820 0.025 0.000 2.125 215 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 215 A C 1.871 179.522 177.584 0.113 0.000 1.156 215 A CA 0.995 53.057 52.037 0.041 0.000 0.671 215 A CB -0.420 18.565 19.000 -0.025 0.000 0.794 215 A HN 0.616 nan 8.150 nan 0.000 0.459 216 N N -0.205 118.565 118.700 0.117 0.000 2.494 216 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 216 N C 0.396 176.068 175.510 0.271 0.000 1.076 216 N CA 0.119 53.293 53.050 0.208 0.000 0.908 216 N CB -0.030 38.540 38.487 0.138 0.000 0.967 216 N HN 0.220 nan 8.380 nan 0.000 0.449 217 R N 1.106 121.705 120.500 0.164 0.000 2.491 217 R HA 0.081 4.421 4.340 -0.000 0.000 0.283 217 R C -1.488 174.829 176.300 0.029 0.000 1.072 217 R CA -1.381 54.763 56.100 0.073 0.000 1.048 217 R CB -0.196 30.146 30.300 0.069 0.000 0.983 217 R HN 0.225 nan 8.270 nan 0.000 0.450 218 P HA -0.161 nan 4.420 nan 0.000 0.215 218 P C 0.829 178.093 177.300 -0.060 0.000 1.157 218 P CA 1.561 64.428 63.100 -0.388 0.000 0.868 218 P CB 0.467 31.912 31.700 -0.425 0.000 0.788 219 R N -1.476 119.016 120.500 -0.013 0.000 2.789 219 R HA 0.202 4.542 4.340 -0.000 0.000 0.166 219 R C 0.680 177.013 176.300 0.055 0.000 0.957 219 R CA -0.128 55.999 56.100 0.044 0.000 1.084 219 R CB 0.611 30.919 30.300 0.014 0.000 1.312 219 R HN -0.104 nan 8.270 nan 0.000 0.546 220 R N 1.021 121.543 120.500 0.037 0.000 2.220 220 R HA 0.272 4.612 4.340 -0.000 0.000 0.340 220 R C 0.354 176.718 176.300 0.107 0.000 1.076 220 R CA 0.191 56.328 56.100 0.063 0.000 0.920 220 R CB 1.555 31.886 30.300 0.051 0.000 1.062 220 R HN 0.351 nan 8.270 nan 0.000 0.469 221 A N 4.554 127.459 122.820 0.141 0.000 1.970 221 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 221 A C 0.598 178.303 177.584 0.202 0.000 1.170 221 A CA 0.312 52.443 52.037 0.157 0.000 0.645 221 A CB -0.063 19.029 19.000 0.154 0.000 0.816 221 A HN 0.640 nan 8.150 nan 0.000 0.447 222 F N 0.963 120.978 119.950 0.108 0.000 2.578 222 F HA 0.369 4.896 4.527 -0.000 0.000 0.376 222 F C 0.679 176.542 175.800 0.105 0.000 1.085 222 F CA 0.423 58.499 58.000 0.128 0.000 1.260 222 F CB 0.259 39.325 39.000 0.111 0.000 1.095 222 F HN 0.198 nan 8.300 nan 0.000 0.573 223 R N 5.988 126.225 120.500 -0.438 0.000 2.510 223 R HA 0.356 4.695 4.340 -0.000 0.000 0.287 223 R C -1.141 174.927 176.300 -0.388 0.000 1.084 223 R CA -0.791 55.162 56.100 -0.244 0.000 0.934 223 R CB 1.093 31.347 30.300 -0.077 0.000 1.201 223 R HN 0.735 nan 8.270 nan 0.000 0.431 224 R N 3.951 124.321 120.500 -0.216 0.000 2.441 224 R HA 0.399 4.739 4.340 -0.000 0.000 0.284 224 R C -0.256 176.007 176.300 -0.061 0.000 1.070 224 R CA -0.244 55.776 56.100 -0.134 0.000 1.047 224 R CB 0.987 31.293 30.300 0.010 0.000 1.016 224 R HN 0.466 nan 8.270 nan 0.000 0.477 225 I N 2.893 123.436 120.570 -0.046 0.000 2.390 225 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 225 I C 0.170 176.284 176.117 -0.005 0.000 1.016 225 I CA -0.273 61.013 61.300 -0.024 0.000 1.151 225 I CB 1.529 39.510 38.000 -0.032 0.000 1.293 225 I HN 0.723 nan 8.210 nan 0.000 0.458 226 T N 1.398 115.954 114.554 0.003 0.000 2.804 226 T HA 0.822 5.172 4.350 -0.000 0.000 0.290 226 T C 0.585 175.290 174.700 0.008 0.000 1.099 226 T CA -0.097 62.010 62.100 0.011 0.000 1.011 226 T CB 1.628 70.509 68.868 0.021 0.000 1.291 226 T HN 0.841 nan 8.240 nan 0.000 0.523 227 G N 1.530 110.336 108.800 0.010 0.000 2.627 227 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.312 227 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.312 227 G C 1.279 176.181 174.900 0.004 0.000 1.299 227 G CA 2.149 47.254 45.100 0.008 0.000 0.989 227 G HN 2.020 nan 8.290 nan 0.000 0.547 228 S N 0.244 115.946 115.700 0.004 0.000 2.365 228 S HA -0.019 4.451 4.470 -0.000 0.000 0.225 228 S C 2.767 177.367 174.600 -0.000 0.000 1.039 228 S CA 2.997 61.198 58.200 0.002 0.000 1.033 228 S CB -1.039 62.163 63.200 0.003 0.000 0.887 228 S HN 2.093 nan 8.310 nan 0.000 0.447 229 A N 2.084 124.904 122.820 0.001 0.000 1.892 229 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 229 A C 2.271 179.851 177.584 -0.007 0.000 1.188 229 A CA 1.847 53.883 52.037 -0.002 0.000 0.631 229 A CB -0.960 18.040 19.000 0.000 0.000 0.822 229 A HN 0.529 nan 8.150 nan 0.000 0.447 230 L N -0.593 120.626 121.223 -0.006 0.000 2.056 230 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 230 L C 2.403 179.266 176.870 -0.012 0.000 1.078 230 L CA 2.735 57.569 54.840 -0.011 0.000 0.749 230 L CB -0.960 41.096 42.059 -0.006 0.000 0.901 230 L HN 0.478 nan 8.230 nan 0.000 0.433 231 Q N 0.260 120.056 119.800 -0.007 0.000 2.029 231 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 231 Q C 2.237 178.231 176.000 -0.011 0.000 0.999 231 Q CA 2.735 58.534 55.803 -0.008 0.000 0.857 231 Q CB -0.848 27.887 28.738 -0.004 0.000 0.926 231 Q HN 0.615 nan 8.270 nan 0.000 0.415 232 A N 0.145 122.959 122.820 -0.010 0.000 1.940 232 A HA -0.197 4.123 4.320 -0.000 0.000 0.221 232 A C 1.757 179.331 177.584 -0.016 0.000 1.190 232 A CA 1.777 53.807 52.037 -0.011 0.000 0.647 232 A CB -0.907 18.088 19.000 -0.008 0.000 0.821 232 A HN 0.480 nan 8.150 nan 0.000 0.457 233 L N -0.946 120.264 121.223 -0.022 0.000 2.622 233 L HA 0.144 4.483 4.340 -0.000 0.000 0.233 233 L C 0.553 177.404 176.870 -0.031 0.000 1.156 233 L CA 0.855 55.676 54.840 -0.031 0.000 0.866 233 L CB -1.810 40.223 42.059 -0.043 0.000 0.980 233 L HN 0.352 nan 8.230 nan 0.000 0.448 234 L N 0.000 121.209 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502