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 1ofo_1_B DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NQGIXXXXXX XXKYGVSITD ACIGWETTED VLRKLAAAVR QRREVNK 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.075 176.094 -0.032 0.000 1.182 23 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 23 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 24 R N 0.306 120.783 120.500 -0.039 0.000 2.472 24 R HA 0.415 4.754 4.340 -0.001 0.000 0.279 24 R C -0.173 176.077 176.300 -0.082 0.000 0.953 24 R CA -0.113 55.956 56.100 -0.051 0.000 1.088 24 R CB 0.800 31.076 30.300 -0.040 0.000 1.197 24 R HN 0.268 nan 8.270 nan 0.000 0.536 25 I N 2.115 122.625 120.570 -0.100 0.000 2.297 25 I HA 0.016 4.185 4.170 -0.001 0.000 0.291 25 I C 1.220 177.229 176.117 -0.181 0.000 1.033 25 I CA -0.278 60.912 61.300 -0.184 0.000 1.253 25 I CB 1.247 39.105 38.000 -0.236 0.000 1.396 25 I HN -0.046 nan 8.210 nan 0.000 0.476 26 L N 5.579 126.692 121.223 -0.184 0.000 2.027 26 L HA 0.167 4.507 4.340 -0.001 0.000 0.206 26 L C 1.236 178.009 176.870 -0.162 0.000 1.074 26 L CA 1.147 55.903 54.840 -0.141 0.000 0.745 26 L CB -0.874 41.115 42.059 -0.117 0.000 0.898 26 L HN 0.834 nan 8.230 nan 0.000 0.433 27 G N -3.807 104.839 108.800 -0.256 0.000 2.341 27 G HA2 0.325 4.284 3.960 -0.001 0.000 0.299 27 G HA3 0.325 4.284 3.960 -0.001 0.000 0.299 27 G C -2.011 172.638 174.900 -0.418 0.000 1.274 27 G CA -0.618 44.317 45.100 -0.275 0.000 0.853 27 G HN -0.136 nan 8.290 nan 0.000 0.493 28 Y N 0.261 120.555 120.300 -0.009 0.000 2.442 28 Y HA 0.554 5.103 4.550 -0.001 0.000 0.344 28 Y C -0.602 175.297 175.900 -0.001 0.000 0.976 28 Y CA -0.793 57.303 58.100 -0.006 0.000 1.040 28 Y CB 2.697 41.156 38.460 -0.003 0.000 1.228 28 Y HN 0.315 nan 8.280 nan 0.000 0.451 29 D N 3.660 124.158 120.400 0.164 0.000 2.342 29 D HA 0.347 4.987 4.640 -0.001 0.000 0.243 29 D C -2.424 173.928 176.300 0.087 0.000 1.019 29 D CA -1.309 52.749 54.000 0.097 0.000 0.864 29 D CB 1.892 42.729 40.800 0.062 0.000 1.315 29 D HN 0.308 nan 8.370 nan 0.000 0.468 30 P HA 0.233 nan 4.420 nan 0.000 0.271 30 P C -0.850 176.475 177.300 0.042 0.000 1.218 30 P CA -0.542 62.585 63.100 0.044 0.000 0.780 30 P CB 0.820 32.539 31.700 0.031 0.000 0.901 31 L N 1.888 123.137 121.223 0.044 0.000 2.376 31 L HA 0.629 4.968 4.340 -0.001 0.000 0.275 31 L C -0.275 176.639 176.870 0.073 0.000 0.987 31 L CA -0.885 53.989 54.840 0.056 0.000 0.828 31 L CB 1.424 43.526 42.059 0.072 0.000 1.249 31 L HN 0.580 nan 8.230 nan 0.000 0.409 32 A N 3.319 126.187 122.820 0.079 0.000 2.531 32 A HA 0.453 4.772 4.320 -0.001 0.000 0.236 32 A C 0.532 178.226 177.584 0.185 0.000 1.062 32 A CA 0.501 52.597 52.037 0.099 0.000 0.760 32 A CB -0.273 18.782 19.000 0.092 0.000 0.995 32 A HN 0.995 nan 8.150 nan 0.000 0.501 33 S N 2.445 118.178 115.700 0.055 0.000 2.603 33 S HA 0.372 4.842 4.470 -0.001 0.000 0.268 33 S C -1.925 172.572 174.600 -0.172 0.000 1.317 33 S CA -0.808 57.358 58.200 -0.056 0.000 1.012 33 S CB 0.660 63.756 63.200 -0.173 0.000 0.926 33 S HN 0.445 nan 8.310 nan 0.000 0.539 34 P HA -0.124 nan 4.420 nan 0.000 0.215 34 P C 1.601 178.751 177.300 -0.250 0.000 1.157 34 P CA 2.154 64.791 63.100 -0.772 0.000 0.874 34 P CB -0.234 31.006 31.700 -0.768 0.000 0.790 35 A N -1.113 121.593 122.820 -0.191 0.000 1.933 35 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 35 A C 2.134 179.671 177.584 -0.079 0.000 1.175 35 A CA 1.401 53.381 52.037 -0.096 0.000 0.628 35 A CB -1.602 17.359 19.000 -0.064 0.000 0.814 35 A HN 0.158 nan 8.150 nan 0.000 0.444 36 L N -0.674 120.488 121.223 -0.100 0.000 2.027 36 L HA -0.051 4.289 4.340 -0.001 0.000 0.206 36 L C 2.161 179.032 176.870 0.003 0.000 1.074 36 L CA 1.515 56.325 54.840 -0.051 0.000 0.745 36 L CB -0.383 41.648 42.059 -0.047 0.000 0.898 36 L HN 0.347 nan 8.230 nan 0.000 0.433 37 L N -0.603 120.646 121.223 0.043 0.000 2.141 37 L HA -0.216 4.124 4.340 -0.001 0.000 0.209 37 L C 2.445 179.352 176.870 0.062 0.000 1.094 37 L CA 1.672 56.564 54.840 0.087 0.000 0.763 37 L CB -0.615 41.571 42.059 0.212 0.000 0.908 37 L HN 0.536 nan 8.230 nan 0.000 0.437 38 Q N -1.301 118.523 119.800 0.040 0.000 2.170 38 Q HA -0.161 4.178 4.340 -0.001 0.000 0.203 38 Q C 2.154 178.171 176.000 0.029 0.000 0.976 38 Q CA 1.274 57.098 55.803 0.035 0.000 0.858 38 Q CB 0.050 28.802 28.738 0.023 0.000 0.907 38 Q HN 0.385 nan 8.270 nan 0.000 0.433 39 V N 0.663 120.588 119.914 0.019 0.000 2.379 39 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 39 V C 2.019 178.125 176.094 0.020 0.000 1.044 39 V CA 1.683 63.993 62.300 0.018 0.000 1.036 39 V CB -0.414 31.415 31.823 0.010 0.000 0.664 39 V HN 0.349 nan 8.190 nan 0.000 0.453 40 Q N -0.490 119.323 119.800 0.021 0.000 2.119 40 Q HA 0.056 4.396 4.340 -0.001 0.000 0.201 40 Q C 0.539 176.554 176.000 0.025 0.000 0.972 40 Q CA 1.045 56.861 55.803 0.022 0.000 0.847 40 Q CB 0.153 28.904 28.738 0.023 0.000 0.903 40 Q HN 0.539 nan 8.270 nan 0.000 0.433 41 I N 1.775 122.364 120.570 0.032 0.000 2.668 41 I HA 0.267 4.436 4.170 -0.001 0.000 0.276 41 I C -2.458 173.684 176.117 0.041 0.000 1.139 41 I CA -2.173 59.149 61.300 0.035 0.000 1.133 41 I CB 1.214 39.236 38.000 0.037 0.000 1.327 41 I HN -0.145 nan 8.210 nan 0.000 0.520 42 P HA 0.201 nan 4.420 nan 0.000 0.275 42 P C -0.075 177.252 177.300 0.044 0.000 1.228 42 P CA -0.221 62.902 63.100 0.038 0.000 0.786 42 P CB 0.916 32.634 31.700 0.030 0.000 0.927 43 A N 2.483 125.332 122.820 0.048 0.000 2.445 43 A HA 0.443 4.762 4.320 -0.001 0.000 0.242 43 A C 0.807 178.415 177.584 0.039 0.000 1.075 43 A CA 0.056 52.124 52.037 0.051 0.000 0.777 43 A CB -0.631 18.402 19.000 0.055 0.000 1.013 43 A HN 0.651 nan 8.150 nan 0.000 0.493 44 T N 0.036 114.612 114.554 0.036 0.000 2.816 44 T HA 0.427 4.777 4.350 -0.001 0.000 0.282 44 T C -1.953 172.763 174.700 0.026 0.000 0.993 44 T CA -1.243 60.874 62.100 0.028 0.000 0.994 44 T CB 0.646 69.528 68.868 0.025 0.000 1.025 44 T HN 0.330 nan 8.240 nan 0.000 0.529 45 P HA -0.016 nan 4.420 nan 0.000 0.217 45 P C 1.591 178.903 177.300 0.019 0.000 1.150 45 P CA 0.962 64.074 63.100 0.020 0.000 0.832 45 P CB -0.208 31.502 31.700 0.017 0.000 0.787 46 T N -1.071 113.493 114.554 0.017 0.000 2.746 46 T HA -0.106 4.243 4.350 -0.001 0.000 0.267 46 T C 1.998 176.707 174.700 0.015 0.000 1.039 46 T CA 1.619 63.728 62.100 0.014 0.000 1.142 46 T CB -0.864 68.011 68.868 0.012 0.000 0.866 46 T HN 0.080 nan 8.240 nan 0.000 0.444 47 S N 1.140 116.852 115.700 0.021 0.000 2.359 47 S HA -0.063 4.406 4.470 -0.001 0.000 0.224 47 S C 1.948 176.561 174.600 0.022 0.000 1.035 47 S CA 0.832 59.046 58.200 0.023 0.000 1.018 47 S CB -0.412 62.809 63.200 0.037 0.000 0.876 47 S HN 0.168 nan 8.310 nan 0.000 0.448 48 L N 1.571 122.811 121.223 0.028 0.000 2.017 48 L HA -0.030 4.309 4.340 -0.001 0.000 0.208 48 L C 2.509 179.395 176.870 0.027 0.000 1.073 48 L CA 1.697 56.556 54.840 0.032 0.000 0.745 48 L CB -1.477 40.602 42.059 0.034 0.000 0.894 48 L HN 0.241 nan 8.230 nan 0.000 0.432 49 E N -0.542 119.671 120.200 0.021 0.000 2.085 49 E HA -0.178 4.172 4.350 -0.001 0.000 0.194 49 E C 2.106 178.715 176.600 0.014 0.000 0.994 49 E CA 1.908 58.319 56.400 0.018 0.000 0.801 49 E CB -0.229 29.480 29.700 0.015 0.000 0.743 49 E HN 0.388 nan 8.360 nan 0.000 0.453 50 T N 0.231 114.790 114.554 0.009 0.000 2.684 50 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 50 T C 1.780 176.478 174.700 -0.003 0.000 1.036 50 T CA 1.729 63.829 62.100 0.000 0.000 1.148 50 T CB -0.564 68.301 68.868 -0.006 0.000 0.863 50 T HN 0.363 nan 8.240 nan 0.000 0.436 51 A N 1.684 124.503 122.820 -0.002 0.000 1.877 51 A HA -0.140 4.179 4.320 -0.001 0.000 0.216 51 A C 2.261 179.859 177.584 0.023 0.000 1.186 51 A CA 1.656 53.691 52.037 -0.004 0.000 0.620 51 A CB -0.448 18.553 19.000 0.001 0.000 0.822 51 A HN 0.460 nan 8.150 nan 0.000 0.443 52 K N -0.884 119.536 120.400 0.035 0.000 2.057 52 K HA -0.165 4.155 4.320 -0.001 0.000 0.207 52 K C 2.398 179.021 176.600 0.037 0.000 1.049 52 K CA 1.521 57.836 56.287 0.047 0.000 0.931 52 K CB -0.187 32.339 32.500 0.043 0.000 0.714 52 K HN 0.509 nan 8.250 nan 0.000 0.440 53 R N 0.745 121.259 120.500 0.022 0.000 2.075 53 R HA -0.115 4.225 4.340 -0.001 0.000 0.232 53 R C 2.330 178.637 176.300 0.011 0.000 1.126 53 R CA 1.666 57.775 56.100 0.014 0.000 0.963 53 R CB -0.543 29.761 30.300 0.007 0.000 0.858 53 R HN 0.268 nan 8.270 nan 0.000 0.435 54 G N 0.864 109.669 108.800 0.008 0.000 2.476 54 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.218 54 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.218 54 G C 1.428 176.346 174.900 0.030 0.000 1.164 54 G CA 0.953 46.057 45.100 0.007 0.000 0.768 54 G HN 0.352 nan 8.290 nan 0.000 0.560 55 R N -0.144 120.389 120.500 0.055 0.000 2.066 55 R HA 0.043 4.382 4.340 -0.001 0.000 0.232 55 R C 2.844 179.172 176.300 0.046 0.000 1.131 55 R CA 1.089 57.244 56.100 0.093 0.000 0.955 55 R CB -0.329 30.055 30.300 0.141 0.000 0.851 55 R HN 0.263 nan 8.270 nan 0.000 0.432 56 R N 0.918 121.436 120.500 0.031 0.000 2.083 56 R HA -0.163 4.177 4.340 -0.001 0.000 0.237 56 R C 2.188 178.475 176.300 -0.021 0.000 1.137 56 R CA 1.688 57.792 56.100 0.005 0.000 0.951 56 R CB -0.229 30.078 30.300 0.012 0.000 0.851 56 R HN 0.414 nan 8.270 nan 0.000 0.434 57 E N 0.299 120.489 120.200 -0.016 0.000 2.072 57 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 57 E C 2.058 178.626 176.600 -0.052 0.000 0.985 57 E CA 1.061 57.442 56.400 -0.031 0.000 0.801 57 E CB -0.092 29.592 29.700 -0.027 0.000 0.750 57 E HN 0.352 nan 8.360 nan 0.000 0.452 58 A N 1.317 124.113 122.820 -0.040 0.000 1.898 58 A HA -0.162 4.157 4.320 -0.001 0.000 0.216 58 A C 2.187 179.708 177.584 -0.105 0.000 1.181 58 A CA 1.007 53.008 52.037 -0.059 0.000 0.620 58 A CB -0.585 18.429 19.000 0.023 0.000 0.819 58 A HN 0.118 nan 8.150 nan 0.000 0.442 59 I N 0.054 120.551 120.570 -0.123 0.000 2.163 59 I HA -0.279 3.891 4.170 -0.001 0.000 0.243 59 I C 1.883 177.888 176.117 -0.186 0.000 1.085 59 I CA 1.676 62.814 61.300 -0.268 0.000 1.347 59 I CB -0.453 37.325 38.000 -0.369 0.000 1.044 59 I HN 0.237 nan 8.210 nan 0.000 0.408 60 D N 0.724 121.055 120.400 -0.115 0.000 2.144 60 D HA -0.134 4.506 4.640 -0.001 0.000 0.199 60 D C 2.219 178.472 176.300 -0.077 0.000 0.984 60 D CA 1.306 55.261 54.000 -0.075 0.000 0.834 60 D CB -0.145 40.626 40.800 -0.050 0.000 0.955 60 D HN 0.355 nan 8.370 nan 0.000 0.465 61 I N 1.144 121.655 120.570 -0.098 0.000 2.193 61 I HA -0.180 3.990 4.170 -0.001 0.000 0.240 61 I C 2.511 178.549 176.117 -0.131 0.000 1.084 61 I CA 0.698 61.933 61.300 -0.108 0.000 1.365 61 I CB -0.285 37.640 38.000 -0.125 0.000 1.064 61 I HN 0.014 nan 8.210 nan 0.000 0.410 62 I N -0.600 119.859 120.570 -0.185 0.000 2.493 62 I HA -0.179 3.990 4.170 -0.001 0.000 0.254 62 I C 2.175 178.242 176.117 -0.082 0.000 1.160 62 I CA 1.820 62.993 61.300 -0.211 0.000 1.445 62 I CB -0.860 36.927 38.000 -0.355 0.000 1.086 62 I HN 0.258 nan 8.210 nan 0.000 0.433 63 T N -2.167 112.352 114.554 -0.057 0.000 3.144 63 T HA 0.454 4.804 4.350 -0.001 0.000 0.249 63 T C 1.487 176.185 174.700 -0.004 0.000 1.089 63 T CA 0.296 62.395 62.100 -0.001 0.000 0.989 63 T CB 0.108 68.988 68.868 0.021 0.000 0.992 63 T HN 0.750 nan 8.240 nan 0.000 0.540 64 G N 1.730 110.515 108.800 -0.024 0.000 2.179 64 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.260 64 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.260 64 G C 0.821 175.713 174.900 -0.013 0.000 0.977 64 G CA 0.428 45.519 45.100 -0.015 0.000 0.641 64 G HN 0.563 nan 8.290 nan 0.000 0.533 65 K N -0.278 120.112 120.400 -0.018 0.000 2.296 65 K HA 0.109 4.429 4.320 -0.001 0.000 0.200 65 K C 0.537 177.127 176.600 -0.017 0.000 1.048 65 K CA 0.987 57.266 56.287 -0.013 0.000 0.966 65 K CB 0.154 32.646 32.500 -0.013 0.000 0.754 65 K HN 0.404 nan 8.250 nan 0.000 0.466 66 D N 0.203 120.587 120.400 -0.027 0.000 2.646 66 D HA 0.018 4.657 4.640 -0.001 0.000 0.245 66 D C -0.722 175.560 176.300 -0.030 0.000 1.099 66 D CA -0.760 53.223 54.000 -0.028 0.000 0.849 66 D CB 1.531 42.310 40.800 -0.035 0.000 1.448 66 D HN -0.020 nan 8.370 nan 0.000 0.489 67 D N 1.777 122.163 120.400 -0.023 0.000 2.342 67 D HA 0.063 4.702 4.640 -0.001 0.000 0.221 67 D C 0.290 176.575 176.300 -0.025 0.000 1.101 67 D CA -0.190 53.797 54.000 -0.022 0.000 0.837 67 D CB 0.032 40.824 40.800 -0.014 0.000 0.938 67 D HN 0.125 nan 8.370 nan 0.000 0.508 68 R N -0.169 120.312 120.500 -0.032 0.000 2.637 68 R HA 0.504 4.843 4.340 -0.001 0.000 0.269 68 R C -0.360 175.912 176.300 -0.048 0.000 1.089 68 R CA -0.683 55.396 56.100 -0.035 0.000 1.177 68 R CB 1.311 31.588 30.300 -0.037 0.000 1.091 68 R HN -0.061 nan 8.270 nan 0.000 0.540 69 V N 2.501 122.386 119.914 -0.049 0.000 2.532 69 V HA 0.189 4.309 4.120 -0.001 0.000 0.295 69 V C -0.413 175.629 176.094 -0.087 0.000 1.041 69 V CA -0.773 61.488 62.300 -0.065 0.000 0.926 69 V CB 1.639 33.435 31.823 -0.046 0.000 0.992 69 V HN 0.424 nan 8.190 nan 0.000 0.457 70 L N 6.496 127.645 121.223 -0.123 0.000 2.290 70 L HA 0.573 4.912 4.340 -0.001 0.000 0.284 70 L C -0.446 176.327 176.870 -0.162 0.000 1.078 70 L CA 0.445 55.196 54.840 -0.149 0.000 0.815 70 L CB 1.320 43.255 42.059 -0.207 0.000 1.162 70 L HN 0.421 nan 8.230 nan 0.000 0.435 71 V N 6.760 126.584 119.914 -0.149 0.000 2.407 71 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 71 V C -0.216 175.780 176.094 -0.163 0.000 1.018 71 V CA -0.597 61.608 62.300 -0.158 0.000 0.842 71 V CB 1.492 33.243 31.823 -0.121 0.000 0.996 71 V HN 0.517 nan 8.190 nan 0.000 0.426 72 I N 5.839 126.288 120.570 -0.201 0.000 2.307 72 I HA 0.514 4.683 4.170 -0.001 0.000 0.289 72 I C -0.208 175.852 176.117 -0.096 0.000 1.021 72 I CA -0.355 60.843 61.300 -0.169 0.000 1.224 72 I CB 1.260 39.098 38.000 -0.270 0.000 1.376 72 I HN 0.385 nan 8.210 nan 0.000 0.470 73 V N 5.984 125.884 119.914 -0.024 0.000 2.733 73 V HA 1.000 5.119 4.120 -0.001 0.000 0.306 73 V C -0.192 175.966 176.094 0.107 0.000 1.084 73 V CA 0.291 62.601 62.300 0.016 0.000 0.905 73 V CB 1.665 33.505 31.823 0.027 0.000 1.010 73 V HN 1.030 nan 8.190 nan 0.000 0.424 74 G N 5.889 114.706 108.800 0.027 0.000 2.345 74 G HA2 0.309 4.268 3.960 -0.001 0.000 0.285 74 G HA3 0.309 4.268 3.960 -0.001 0.000 0.285 74 G C -3.514 171.223 174.900 -0.272 0.000 1.297 74 G CA -0.513 44.515 45.100 -0.120 0.000 0.875 74 G HN 0.648 nan 8.290 nan 0.000 0.506 75 P HA 0.173 nan 4.420 nan 0.000 0.267 75 P C 1.308 178.496 177.300 -0.186 0.000 1.201 75 P CA 0.115 63.055 63.100 -0.267 0.000 0.775 75 P CB 0.883 32.440 31.700 -0.238 0.000 0.854 76 C N 2.103 121.331 119.300 -0.120 0.000 2.401 76 C HA -0.067 4.393 4.460 -0.001 0.000 0.276 76 C C 0.987 175.978 174.990 0.002 0.000 1.233 76 C CA 1.859 60.835 59.018 -0.070 0.000 1.753 76 C CB -1.410 26.336 27.740 0.011 0.000 2.029 76 C HN 0.756 nan 8.230 nan 0.000 0.478 77 S N -0.431 115.323 115.700 0.090 0.000 2.570 77 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 77 S C -1.202 173.531 174.600 0.221 0.000 1.149 77 S CA -0.802 57.529 58.200 0.218 0.000 0.837 77 S CB 1.076 64.489 63.200 0.355 0.000 1.124 77 S HN 0.205 nan 8.310 nan 0.000 0.465 78 I N 3.972 124.691 120.570 0.249 0.000 2.321 78 I HA 0.319 4.489 4.170 -0.001 0.000 0.291 78 I C 1.073 177.387 176.117 0.329 0.000 0.998 78 I CA -0.340 61.068 61.300 0.180 0.000 1.227 78 I CB 0.701 38.789 38.000 0.147 0.000 1.368 78 I HN 1.062 nan 8.210 nan 0.000 0.466 79 H N 2.758 121.920 119.070 0.152 0.000 2.893 79 H HA 0.304 4.859 4.556 -0.001 0.000 0.270 79 H C -0.775 174.573 175.328 0.033 0.000 1.095 79 H CA -0.241 55.877 56.048 0.117 0.000 1.186 79 H CB 1.217 30.893 29.762 -0.142 0.000 1.562 79 H HN 0.498 nan 8.280 nan 0.000 0.536 80 D N 1.184 121.397 120.400 -0.313 0.000 2.616 80 D HA 0.139 4.779 4.640 -0.001 0.000 0.238 80 D C 0.873 177.088 176.300 -0.141 0.000 1.354 80 D CA -0.525 53.316 54.000 -0.265 0.000 0.970 80 D CB 1.227 41.717 40.800 -0.518 0.000 1.369 80 D HN 0.053 nan 8.370 nan 0.000 0.585 81 L N 2.268 123.466 121.223 -0.041 0.000 2.141 81 L HA -0.033 4.306 4.340 -0.001 0.000 0.209 81 L C 2.072 178.947 176.870 0.008 0.000 1.094 81 L CA 0.925 55.766 54.840 0.001 0.000 0.763 81 L CB -0.116 41.956 42.059 0.023 0.000 0.908 81 L HN 0.582 nan 8.230 nan 0.000 0.437 82 E N 0.673 120.884 120.200 0.018 0.000 2.072 82 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 82 E C 2.205 178.857 176.600 0.088 0.000 0.982 82 E CA 1.053 57.492 56.400 0.065 0.000 0.803 82 E CB 0.174 29.931 29.700 0.095 0.000 0.755 82 E HN 0.379 nan 8.360 nan 0.000 0.453 83 A N 1.450 124.280 122.820 0.016 0.000 1.902 83 A HA -0.064 4.256 4.320 -0.001 0.000 0.217 83 A C 2.405 179.935 177.584 -0.091 0.000 1.181 83 A CA 1.748 53.684 52.037 -0.168 0.000 0.623 83 A CB -0.698 17.944 19.000 -0.595 0.000 0.818 83 A HN 0.399 nan 8.150 nan 0.000 0.443 84 A N -1.114 121.661 122.820 -0.076 0.000 1.933 84 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 84 A C 2.133 179.757 177.584 0.065 0.000 1.175 84 A CA 2.095 54.130 52.037 -0.004 0.000 0.628 84 A CB -0.440 18.561 19.000 0.003 0.000 0.814 84 A HN 0.521 nan 8.150 nan 0.000 0.444 85 Q N -0.066 119.761 119.800 0.045 0.000 2.079 85 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 85 Q C 1.977 177.989 176.000 0.021 0.000 0.974 85 Q CA 2.088 57.916 55.803 0.040 0.000 0.840 85 Q CB -0.311 28.447 28.738 0.033 0.000 0.898 85 Q HN 0.786 nan 8.270 nan 0.000 0.430 86 E N -1.380 118.840 120.200 0.035 0.000 2.077 86 E HA -0.240 4.109 4.350 -0.001 0.000 0.193 86 E C 1.800 178.346 176.600 -0.090 0.000 0.989 86 E CA 1.013 57.410 56.400 -0.005 0.000 0.800 86 E CB -0.350 29.399 29.700 0.082 0.000 0.746 86 E HN 0.534 nan 8.360 nan 0.000 0.452 87 Y N 0.844 121.054 120.300 -0.151 0.000 2.114 87 Y HA -0.287 4.262 4.550 -0.001 0.000 0.282 87 Y C 2.186 177.966 175.900 -0.201 0.000 1.165 87 Y CA 2.181 60.157 58.100 -0.206 0.000 1.148 87 Y CB -0.507 37.886 38.460 -0.113 0.000 0.972 87 Y HN 0.176 nan 8.280 nan 0.000 0.504 88 A N -0.265 122.565 122.820 0.017 0.000 1.940 88 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 88 A C 2.074 179.571 177.584 -0.145 0.000 1.176 88 A CA 1.754 53.774 52.037 -0.028 0.000 0.631 88 A CB -0.994 18.027 19.000 0.035 0.000 0.814 88 A HN 0.473 nan 8.150 nan 0.000 0.446 89 L N -0.227 120.900 121.223 -0.160 0.000 2.093 89 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 89 L C 2.574 179.291 176.870 -0.254 0.000 1.085 89 L CA 1.620 56.365 54.840 -0.159 0.000 0.755 89 L CB -1.044 40.942 42.059 -0.122 0.000 0.904 89 L HN 0.395 nan 8.230 nan 0.000 0.435 90 R N -1.267 118.952 120.500 -0.468 0.000 2.075 90 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 90 R C 2.064 178.065 176.300 -0.498 0.000 1.126 90 R CA 1.030 56.708 56.100 -0.703 0.000 0.963 90 R CB -0.580 28.776 30.300 -1.572 0.000 0.858 90 R HN 0.185 nan 8.270 nan 0.000 0.435 91 L N 1.611 122.524 121.223 -0.517 0.000 2.093 91 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 91 L C 2.166 179.023 176.870 -0.022 0.000 1.085 91 L CA 1.788 56.565 54.840 -0.104 0.000 0.755 91 L CB -0.334 41.645 42.059 -0.133 0.000 0.904 91 L HN -0.093 nan 8.230 nan 0.000 0.435 92 K N -0.112 120.244 120.400 -0.072 0.000 2.097 92 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 92 K C 2.181 178.771 176.600 -0.017 0.000 1.050 92 K CA 1.541 57.808 56.287 -0.032 0.000 0.938 92 K CB -0.193 32.283 32.500 -0.039 0.000 0.718 92 K HN 0.229 nan 8.250 nan 0.000 0.442 93 K N 0.093 120.474 120.400 -0.031 0.000 2.057 93 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 93 K C 2.025 178.649 176.600 0.040 0.000 1.049 93 K CA 1.345 57.630 56.287 -0.004 0.000 0.931 93 K CB -0.193 32.294 32.500 -0.022 0.000 0.714 93 K HN 0.202 nan 8.250 nan 0.000 0.440 94 L N 0.488 121.767 121.223 0.094 0.000 2.093 94 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 94 L C 2.509 179.412 176.870 0.056 0.000 1.085 94 L CA 1.237 56.146 54.840 0.114 0.000 0.755 94 L CB -0.385 41.800 42.059 0.210 0.000 0.904 94 L HN 0.263 nan 8.230 nan 0.000 0.435 95 S N -0.143 115.585 115.700 0.046 0.000 2.359 95 S HA -0.236 4.234 4.470 -0.001 0.000 0.224 95 S C 1.542 176.147 174.600 0.009 0.000 1.035 95 S CA 1.871 60.083 58.200 0.020 0.000 1.018 95 S CB -0.211 62.998 63.200 0.014 0.000 0.876 95 S HN 0.469 nan 8.310 nan 0.000 0.448 96 D N 0.884 121.289 120.400 0.009 0.000 2.144 96 D HA -0.093 4.547 4.640 -0.001 0.000 0.199 96 D C 1.962 178.266 176.300 0.006 0.000 0.984 96 D CA 1.060 55.063 54.000 0.004 0.000 0.834 96 D CB -0.480 40.321 40.800 0.002 0.000 0.955 96 D HN 0.683 nan 8.370 nan 0.000 0.465 97 E N 0.142 120.350 120.200 0.012 0.000 2.072 97 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 97 E C 1.504 178.106 176.600 0.003 0.000 0.985 97 E CA 0.593 56.999 56.400 0.010 0.000 0.801 97 E CB 0.096 29.806 29.700 0.017 0.000 0.750 97 E HN 0.245 nan 8.360 nan 0.000 0.452 98 L N 0.866 122.090 121.223 0.001 0.000 2.700 98 L HA 0.138 4.478 4.340 -0.001 0.000 0.234 98 L C 1.919 178.783 176.870 -0.010 0.000 1.156 98 L CA -0.078 54.758 54.840 -0.007 0.000 0.946 98 L CB 0.101 42.154 42.059 -0.011 0.000 1.216 98 L HN 0.064 nan 8.230 nan 0.000 0.493 99 K N 0.155 120.551 120.400 -0.007 0.000 2.362 99 K HA -0.047 4.272 4.320 -0.001 0.000 0.200 99 K C 1.792 178.384 176.600 -0.013 0.000 1.046 99 K CA 1.279 57.560 56.287 -0.011 0.000 0.952 99 K CB -0.334 32.161 32.500 -0.008 0.000 0.753 99 K HN 0.163 nan 8.250 nan 0.000 0.466 100 G N 0.902 109.696 108.800 -0.011 0.000 2.534 100 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.217 100 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.217 100 G C 0.735 175.627 174.900 -0.014 0.000 1.128 100 G CA 0.718 45.811 45.100 -0.011 0.000 0.784 100 G HN 0.358 nan 8.290 nan 0.000 0.542 101 D N -0.896 119.494 120.400 -0.016 0.000 2.457 101 D HA 0.196 4.836 4.640 -0.001 0.000 0.254 101 D C 0.685 176.970 176.300 -0.025 0.000 1.097 101 D CA 0.101 54.090 54.000 -0.018 0.000 0.870 101 D CB 0.927 41.718 40.800 -0.016 0.000 1.253 101 D HN 0.196 nan 8.370 nan 0.000 0.500 102 L N 0.440 121.647 121.223 -0.027 0.000 2.381 102 L HA 0.423 4.763 4.340 -0.001 0.000 0.268 102 L C -0.255 176.593 176.870 -0.038 0.000 0.997 102 L CA -0.705 54.113 54.840 -0.037 0.000 0.818 102 L CB 2.606 44.643 42.059 -0.037 0.000 1.310 102 L HN -0.232 nan 8.230 nan 0.000 0.416 103 S N 3.067 118.737 115.700 -0.051 0.000 2.438 103 S HA 0.635 5.104 4.470 -0.001 0.000 0.316 103 S C -0.618 173.948 174.600 -0.057 0.000 1.084 103 S CA -0.458 57.712 58.200 -0.049 0.000 1.107 103 S CB 0.258 63.425 63.200 -0.056 0.000 0.981 103 S HN 0.424 nan 8.310 nan 0.000 0.466 104 I N 5.942 126.488 120.570 -0.040 0.000 2.377 104 I HA 0.483 4.653 4.170 -0.001 0.000 0.293 104 I C -0.463 175.637 176.117 -0.028 0.000 0.987 104 I CA -0.620 60.659 61.300 -0.035 0.000 1.185 104 I CB 1.522 39.516 38.000 -0.009 0.000 1.341 104 I HN 0.525 nan 8.210 nan 0.000 0.455 105 I N 6.431 126.978 120.570 -0.038 0.000 2.465 105 I HA 0.366 4.536 4.170 -0.001 0.000 0.291 105 I C -0.182 175.944 176.117 0.014 0.000 1.014 105 I CA -0.673 60.613 61.300 -0.023 0.000 1.093 105 I CB 2.084 40.057 38.000 -0.045 0.000 1.267 105 I HN 0.562 nan 8.210 nan 0.000 0.431 106 M N 5.865 125.490 119.600 0.041 0.000 2.185 106 M HA 0.322 4.801 4.480 -0.001 0.000 0.357 106 M C -0.128 176.234 176.300 0.104 0.000 1.260 106 M CA -0.168 55.191 55.300 0.098 0.000 1.124 106 M CB 0.494 33.166 32.600 0.121 0.000 1.600 106 M HN 0.476 nan 8.290 nan 0.000 0.467 107 R N 3.991 124.565 120.500 0.124 0.000 2.399 107 R HA 0.237 4.576 4.340 -0.001 0.000 0.324 107 R C -0.491 175.938 176.300 0.215 0.000 1.030 107 R CA 0.037 56.263 56.100 0.210 0.000 0.984 107 R CB 0.080 30.335 30.300 -0.074 0.000 0.961 107 R HN 0.717 nan 8.270 nan 0.000 0.433 108 A N 4.870 127.882 122.820 0.320 0.000 3.064 108 A HA 0.234 4.553 4.320 -0.001 0.000 0.339 108 A C -1.171 176.682 177.584 0.448 0.000 1.078 108 A CA -0.579 51.629 52.037 0.285 0.000 0.869 108 A CB 0.234 19.305 19.000 0.119 0.000 1.067 108 A HN 0.562 nan 8.150 nan 0.000 0.480 109 Y N 1.126 121.504 120.300 0.130 0.000 2.365 109 Y HA 0.305 4.854 4.550 -0.001 0.000 0.340 109 Y C 1.053 177.009 175.900 0.093 0.000 1.016 109 Y CA -0.549 57.621 58.100 0.117 0.000 1.196 109 Y CB 1.047 39.556 38.460 0.082 0.000 1.167 109 Y HN 0.528 nan 8.280 nan 0.000 0.509 110 L N 1.794 123.090 121.223 0.121 0.000 2.513 110 L HA 0.231 4.570 4.340 -0.001 0.000 0.222 110 L C 0.024 176.827 176.870 -0.111 0.000 1.096 110 L CA 0.484 55.324 54.840 0.001 0.000 0.857 110 L CB 0.187 42.196 42.059 -0.083 0.000 1.026 110 L HN 0.474 nan 8.230 nan 0.000 0.469 111 E N 0.904 121.051 120.200 -0.088 0.000 2.246 111 E HA 0.408 4.757 4.350 -0.001 0.000 0.266 111 E C -0.975 175.579 176.600 -0.078 0.000 0.880 111 E CA -0.721 55.601 56.400 -0.129 0.000 0.762 111 E CB 1.936 31.573 29.700 -0.105 0.000 1.180 111 E HN -0.154 nan 8.360 nan 0.000 0.416 112 K N 3.047 123.373 120.400 -0.122 0.000 2.502 112 K HA 0.393 4.712 4.320 -0.001 0.000 0.254 112 K C -2.680 173.892 176.600 -0.046 0.000 0.947 112 K CA -2.394 53.863 56.287 -0.050 0.000 0.834 112 K CB 1.712 34.179 32.500 -0.054 0.000 1.112 112 K HN 0.332 nan 8.250 nan 0.000 0.427 113 P HA 0.317 nan 4.420 nan 0.000 0.285 113 P C -0.392 176.909 177.300 0.002 0.000 1.259 113 P CA -0.600 62.487 63.100 -0.021 0.000 0.794 113 P CB 0.916 32.595 31.700 -0.035 0.000 0.940 114 R N 1.586 122.090 120.500 0.007 0.000 2.643 114 R HA 0.393 4.732 4.340 -0.001 0.000 0.272 114 R C 1.435 177.749 176.300 0.022 0.000 0.995 114 R CA -0.678 55.438 56.100 0.028 0.000 1.032 114 R CB -0.275 30.047 30.300 0.038 0.000 1.126 114 R HN 0.371 nan 8.270 nan 0.000 0.505 115 T N 0.289 114.862 114.554 0.031 0.000 2.777 115 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 115 T C 1.262 175.975 174.700 0.021 0.000 1.040 115 T CA 2.288 64.403 62.100 0.026 0.000 1.141 115 T CB 0.202 69.090 68.868 0.032 0.000 0.868 115 T HN 0.798 nan 8.240 nan 0.000 0.444 116 T N -0.803 113.767 114.554 0.026 0.000 3.429 116 T HA 0.465 4.814 4.350 -0.001 0.000 0.212 116 T C 0.419 175.134 174.700 0.027 0.000 0.980 116 T CA 0.226 62.339 62.100 0.022 0.000 1.201 116 T CB -0.189 68.692 68.868 0.022 0.000 1.289 116 T HN 0.232 nan 8.240 nan 0.000 0.346 117 V N -1.149 118.788 119.914 0.038 0.000 3.102 117 V HA 0.973 5.093 4.120 -0.001 0.000 0.312 117 V C -0.043 176.096 176.094 0.074 0.000 1.135 117 V CA -0.174 62.157 62.300 0.052 0.000 1.022 117 V CB 1.026 32.880 31.823 0.051 0.000 1.056 117 V HN 1.441 nan 8.190 nan 0.000 0.436 118 G N -0.217 108.645 108.800 0.103 0.000 2.341 118 G HA2 0.274 4.233 3.960 -0.001 0.000 0.293 118 G HA3 0.274 4.233 3.960 -0.001 0.000 0.293 118 G C -1.926 173.095 174.900 0.202 0.000 1.298 118 G CA -0.398 44.788 45.100 0.143 0.000 0.868 118 G HN 1.711 nan 8.290 nan 0.000 0.540 119 W N 1.823 123.141 121.300 0.029 0.000 2.417 119 W HA 0.454 5.114 4.660 -0.001 0.000 0.332 119 W C 1.252 177.794 176.519 0.039 0.000 1.413 119 W CA 0.287 57.645 57.345 0.021 0.000 1.299 119 W CB 0.621 30.068 29.460 -0.021 0.000 1.304 119 W HN 0.487 nan 8.180 nan 0.000 0.565 120 K N 4.793 124.965 120.400 -0.381 0.000 2.426 120 K HA 0.321 4.640 4.320 -0.001 0.000 0.193 120 K C 0.835 176.982 176.600 -0.756 0.000 1.028 120 K CA 0.654 56.696 56.287 -0.408 0.000 1.047 120 K CB 0.102 32.484 32.500 -0.196 0.000 0.821 120 K HN 0.730 nan 8.250 nan 0.000 0.513 121 G N 0.539 108.302 108.800 -1.729 0.000 2.353 121 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.615 121 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.615 121 G C -0.132 174.176 174.900 -0.987 0.000 1.280 121 G CA -0.653 43.404 45.100 -1.738 0.000 1.000 121 G HN -0.009 nan 8.290 nan 0.000 0.516 122 L N 0.364 121.390 121.223 -0.328 0.000 2.042 122 L HA 0.126 4.466 4.340 -0.001 0.000 0.210 122 L C 2.762 179.598 176.870 -0.057 0.000 1.076 122 L CA 2.514 57.380 54.840 0.043 0.000 0.749 122 L CB -0.654 41.458 42.059 0.089 0.000 0.893 122 L HN 0.621 nan 8.230 nan 0.000 0.432 123 I N -0.795 119.686 120.570 -0.148 0.000 2.233 123 I HA -0.282 3.888 4.170 -0.001 0.000 0.243 123 I C 2.373 178.426 176.117 -0.106 0.000 1.093 123 I CA 1.536 62.749 61.300 -0.144 0.000 1.380 123 I CB -0.495 37.397 38.000 -0.181 0.000 1.067 123 I HN 0.439 nan 8.210 nan 0.000 0.413 124 N N 0.263 118.885 118.700 -0.130 0.000 2.188 124 N HA -0.179 4.561 4.740 -0.001 0.000 0.184 124 N C 0.093 175.629 175.510 0.044 0.000 1.018 124 N CA 1.348 54.380 53.050 -0.031 0.000 0.858 124 N CB 0.282 38.737 38.487 -0.053 0.000 0.989 124 N HN 0.229 nan 8.380 nan 0.000 0.426 125 D N -1.003 119.378 120.400 -0.031 0.000 2.668 125 D HA 0.205 4.845 4.640 -0.001 0.000 0.247 125 D C -2.057 174.344 176.300 0.169 0.000 1.268 125 D CA -1.304 52.683 54.000 -0.022 0.000 0.842 125 D CB 1.112 41.789 40.800 -0.204 0.000 1.399 125 D HN 0.022 nan 8.370 nan 0.000 0.530 126 P HA -0.087 nan 4.420 nan 0.000 0.218 126 P C 0.491 177.863 177.300 0.120 0.000 1.149 126 P CA 0.902 64.088 63.100 0.143 0.000 0.817 126 P CB 0.435 32.169 31.700 0.056 0.000 0.785 127 D N -0.417 120.009 120.400 0.045 0.000 2.363 127 D HA 0.012 4.651 4.640 -0.001 0.000 0.220 127 D C 0.678 176.951 176.300 -0.045 0.000 0.994 127 D CA 0.256 54.253 54.000 -0.006 0.000 0.890 127 D CB -0.038 40.742 40.800 -0.034 0.000 0.906 127 D HN -0.075 nan 8.370 nan 0.000 0.530 128 V N 1.675 121.587 119.914 -0.004 0.000 5.325 128 V HA -0.304 3.816 4.120 -0.001 0.000 0.291 128 V C 0.606 176.599 176.094 -0.169 0.000 0.541 128 V CA 1.579 63.785 62.300 -0.157 0.000 0.687 128 V CB -2.659 28.876 31.823 -0.481 0.000 0.491 128 V HN 0.616 nan 8.190 nan 0.000 1.145 129 N N -1.276 117.335 118.700 -0.148 0.000 2.390 129 N HA 0.236 4.975 4.740 -0.001 0.000 0.259 129 N C 0.180 175.590 175.510 -0.167 0.000 1.395 129 N CA -0.108 52.862 53.050 -0.134 0.000 0.852 129 N CB 0.364 38.794 38.487 -0.095 0.000 1.371 129 N HN 0.518 nan 8.380 nan 0.000 0.491 130 N N 0.012 118.519 118.700 -0.321 0.000 2.735 130 N HA -0.204 4.536 4.740 -0.001 0.000 0.248 130 N C 0.327 175.615 175.510 -0.369 0.000 1.083 130 N CA 1.294 54.047 53.050 -0.496 0.000 0.703 130 N CB -1.192 37.283 38.487 -0.021 0.000 1.005 130 N HN 0.697 nan 8.380 nan 0.000 0.550 131 T N -4.553 109.748 114.554 -0.422 0.000 2.990 131 T HA 0.211 4.560 4.350 -0.001 0.000 0.250 131 T C 0.523 175.256 174.700 0.055 0.000 1.041 131 T CA 0.141 62.197 62.100 -0.073 0.000 1.010 131 T CB -0.023 68.825 68.868 -0.034 0.000 1.003 131 T HN 0.291 nan 8.240 nan 0.000 0.499 132 F N 1.466 121.437 119.950 0.034 0.000 3.030 132 F HA -0.123 4.403 4.527 -0.001 0.000 0.309 132 F C 0.305 176.105 175.800 0.001 0.000 0.941 132 F CA -0.102 57.907 58.000 0.015 0.000 1.082 132 F CB -2.534 36.468 39.000 0.003 0.000 1.113 132 F HN 0.290 nan 8.300 nan 0.000 0.716 133 N N 2.012 120.756 118.700 0.074 0.000 2.968 133 N HA 0.249 4.989 4.740 -0.001 0.000 0.271 133 N C 1.081 176.606 175.510 0.025 0.000 1.174 133 N CA 0.089 53.168 53.050 0.049 0.000 1.096 133 N CB -0.015 38.485 38.487 0.021 0.000 1.403 133 N HN 0.558 nan 8.380 nan 0.000 0.522 134 I N 0.968 121.557 120.570 0.031 0.000 2.361 134 I HA -0.257 3.913 4.170 -0.001 0.000 0.251 134 I C 1.852 177.924 176.117 -0.074 0.000 1.133 134 I CA 0.562 61.848 61.300 -0.024 0.000 1.413 134 I CB -0.049 37.939 38.000 -0.020 0.000 1.073 134 I HN 0.431 nan 8.210 nan 0.000 0.424 135 N N 1.017 119.689 118.700 -0.047 0.000 2.120 135 N HA -0.226 4.513 4.740 -0.001 0.000 0.188 135 N C 1.852 177.327 175.510 -0.058 0.000 1.024 135 N CA 1.252 54.267 53.050 -0.060 0.000 0.852 135 N CB -0.196 38.279 38.487 -0.020 0.000 1.003 135 N HN 0.398 nan 8.380 nan 0.000 0.424 136 K N 0.712 121.092 120.400 -0.034 0.000 2.097 136 K HA -0.063 4.257 4.320 -0.001 0.000 0.205 136 K C 2.004 178.578 176.600 -0.043 0.000 1.050 136 K CA 1.292 57.563 56.287 -0.027 0.000 0.938 136 K CB -0.256 32.239 32.500 -0.009 0.000 0.718 136 K HN 0.092 nan 8.250 nan 0.000 0.442 137 G N 1.462 110.229 108.800 -0.054 0.000 2.418 137 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 137 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 137 G C 1.483 176.304 174.900 -0.131 0.000 1.158 137 G CA 0.685 45.742 45.100 -0.072 0.000 0.771 137 G HN 0.213 nan 8.290 nan 0.000 0.545 138 L N -0.202 120.912 121.223 -0.181 0.000 2.083 138 L HA -0.113 4.227 4.340 -0.001 0.000 0.209 138 L C 3.162 179.937 176.870 -0.158 0.000 1.083 138 L CA 1.199 55.889 54.840 -0.251 0.000 0.752 138 L CB -0.401 41.405 42.059 -0.421 0.000 0.899 138 L HN 0.266 nan 8.230 nan 0.000 0.433 139 Q N -0.762 118.981 119.800 -0.097 0.000 2.079 139 Q HA -0.159 4.180 4.340 -0.001 0.000 0.200 139 Q C 2.445 178.414 176.000 -0.051 0.000 0.974 139 Q CA 1.776 57.549 55.803 -0.050 0.000 0.840 139 Q CB -0.102 28.621 28.738 -0.025 0.000 0.898 139 Q HN 0.392 nan 8.270 nan 0.000 0.430 140 S N 0.805 116.473 115.700 -0.054 0.000 2.356 140 S HA -0.195 4.275 4.470 -0.001 0.000 0.223 140 S C 2.092 176.648 174.600 -0.072 0.000 1.032 140 S CA 1.008 59.185 58.200 -0.038 0.000 1.005 140 S CB -0.438 62.752 63.200 -0.018 0.000 0.867 140 S HN 0.516 nan 8.310 nan 0.000 0.449 141 A N 1.876 124.606 122.820 -0.150 0.000 1.873 141 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 141 A C 2.111 179.470 177.584 -0.374 0.000 1.193 141 A CA 2.052 53.897 52.037 -0.321 0.000 0.629 141 A CB -0.666 18.082 19.000 -0.419 0.000 0.826 141 A HN 0.454 nan 8.150 nan 0.000 0.447 142 R N -1.216 119.149 120.500 -0.225 0.000 2.075 142 R HA -0.187 4.152 4.340 -0.001 0.000 0.232 142 R C 2.449 178.757 176.300 0.013 0.000 1.126 142 R CA 1.762 57.802 56.100 -0.101 0.000 0.963 142 R CB -0.284 30.005 30.300 -0.019 0.000 0.858 142 R HN 0.550 nan 8.270 nan 0.000 0.435 143 Q N 0.728 120.532 119.800 0.006 0.000 2.135 143 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 143 Q C 1.929 177.976 176.000 0.079 0.000 0.981 143 Q CA 1.753 57.580 55.803 0.040 0.000 0.856 143 Q CB -0.350 28.402 28.738 0.023 0.000 0.902 143 Q HN 0.402 nan 8.270 nan 0.000 0.425 144 L N -0.793 120.481 121.223 0.084 0.000 2.017 144 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 144 L C 1.836 178.885 176.870 0.298 0.000 1.073 144 L CA 1.716 56.651 54.840 0.159 0.000 0.745 144 L CB -0.691 41.462 42.059 0.155 0.000 0.894 144 L HN 0.182 nan 8.230 nan 0.000 0.432 145 F N -0.507 119.454 119.950 0.018 0.000 2.134 145 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 145 F C 2.523 178.333 175.800 0.016 0.000 1.097 145 F CA 1.252 59.261 58.000 0.015 0.000 1.264 145 F CB -1.356 37.650 39.000 0.009 0.000 1.001 145 F HN -0.063 nan 8.300 nan 0.000 0.479 146 V N 0.459 120.503 119.914 0.217 0.000 2.287 146 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 146 V C 2.260 178.405 176.094 0.085 0.000 1.053 146 V CA 2.030 64.401 62.300 0.119 0.000 1.027 146 V CB -0.762 31.115 31.823 0.091 0.000 0.646 146 V HN 0.269 nan 8.190 nan 0.000 0.447 147 N N 0.296 119.049 118.700 0.089 0.000 2.069 147 N HA -0.142 4.597 4.740 -0.001 0.000 0.191 147 N C 1.742 177.283 175.510 0.051 0.000 1.031 147 N CA 1.577 54.664 53.050 0.063 0.000 0.852 147 N CB -0.535 37.991 38.487 0.065 0.000 1.018 147 N HN 0.423 nan 8.380 nan 0.000 0.423 148 L N 0.252 121.512 121.223 0.061 0.000 2.005 148 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 148 L C 2.444 179.317 176.870 0.006 0.000 1.072 148 L CA 1.661 56.519 54.840 0.031 0.000 0.744 148 L CB -1.223 40.851 42.059 0.025 0.000 0.895 148 L HN 0.301 nan 8.230 nan 0.000 0.433 149 T N -3.585 110.969 114.554 -0.001 0.000 2.915 149 T HA -0.189 4.160 4.350 -0.001 0.000 0.269 149 T C 1.646 176.349 174.700 0.005 0.000 1.071 149 T CA 1.251 63.344 62.100 -0.012 0.000 1.132 149 T CB -0.635 68.223 68.868 -0.017 0.000 0.878 149 T HN 0.340 nan 8.240 nan 0.000 0.479 150 N N 1.601 120.312 118.700 0.018 0.000 2.443 150 N HA -0.066 4.674 4.740 -0.001 0.000 0.184 150 N C 1.682 177.197 175.510 0.009 0.000 1.037 150 N CA 1.289 54.349 53.050 0.017 0.000 0.896 150 N CB -0.205 38.297 38.487 0.024 0.000 0.959 150 N HN 0.770 nan 8.380 nan 0.000 0.442 151 I N -3.690 116.883 120.570 0.005 0.000 3.812 151 I HA 0.383 4.553 4.170 -0.001 0.000 0.320 151 I C 0.944 177.058 176.117 -0.006 0.000 1.276 151 I CA 0.247 61.545 61.300 -0.002 0.000 1.164 151 I CB 0.213 38.208 38.000 -0.007 0.000 1.009 151 I HN -0.029 nan 8.210 nan 0.000 0.431 152 G N 1.770 110.567 108.800 -0.004 0.000 2.137 152 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.237 152 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.237 152 G C -0.391 174.503 174.900 -0.010 0.000 1.002 152 G CA 0.195 45.291 45.100 -0.006 0.000 0.702 152 G HN 0.422 nan 8.290 nan 0.000 0.515 153 L N 1.372 122.587 121.223 -0.013 0.000 2.276 153 L HA 0.725 5.064 4.340 -0.001 0.000 0.286 153 L C -2.118 174.734 176.870 -0.030 0.000 1.024 153 L CA -2.505 52.326 54.840 -0.014 0.000 0.826 153 L CB 1.264 43.319 42.059 -0.007 0.000 1.211 153 L HN -0.105 nan 8.230 nan 0.000 0.422 154 P HA 0.347 nan 4.420 nan 0.000 0.272 154 P C -0.978 176.274 177.300 -0.079 0.000 1.230 154 P CA -0.083 62.982 63.100 -0.058 0.000 0.788 154 P CB 0.718 32.396 31.700 -0.037 0.000 0.949 155 I N -2.006 118.473 120.570 -0.151 0.000 3.042 155 I HA 0.946 5.115 4.170 -0.001 0.000 0.310 155 I C -0.316 175.686 176.117 -0.192 0.000 1.117 155 I CA -1.036 60.143 61.300 -0.201 0.000 1.003 155 I CB 2.535 40.273 38.000 -0.436 0.000 1.228 155 I HN 0.362 nan 8.210 nan 0.000 0.443 156 G N 0.888 109.643 108.800 -0.076 0.000 2.660 156 G HA2 0.653 4.612 3.960 -0.001 0.000 0.294 156 G HA3 0.653 4.612 3.960 -0.001 0.000 0.294 156 G C -1.855 173.050 174.900 0.009 0.000 1.369 156 G CA -0.609 44.527 45.100 0.061 0.000 0.912 156 G HN 0.767 nan 8.290 nan 0.000 0.479 157 S N -0.955 114.606 115.700 -0.231 0.000 2.570 157 S HA 0.512 4.982 4.470 -0.001 0.000 0.270 157 S C -1.004 173.105 174.600 -0.818 0.000 1.149 157 S CA -0.647 57.192 58.200 -0.602 0.000 0.837 157 S CB 1.850 64.960 63.200 -0.149 0.000 1.124 157 S HN 0.842 nan 8.310 nan 0.000 0.465 158 E N 2.932 122.411 120.200 -1.202 0.000 2.316 158 E HA 0.206 4.556 4.350 -0.001 0.000 0.275 158 E C -0.504 175.915 176.600 -0.301 0.000 1.029 158 E CA -0.341 55.716 56.400 -0.571 0.000 0.871 158 E CB 0.465 29.976 29.700 -0.315 0.000 1.022 158 E HN 0.499 nan 8.360 nan 0.000 0.418 159 M N 6.643 126.123 119.600 -0.201 0.000 2.435 159 M HA 0.087 4.567 4.480 -0.001 0.000 0.344 159 M C 0.184 176.485 176.300 0.001 0.000 1.329 159 M CA -0.130 55.121 55.300 -0.081 0.000 1.320 159 M CB 0.403 32.970 32.600 -0.055 0.000 1.309 159 M HN 0.702 nan 8.290 nan 0.000 0.451 160 L N 1.863 123.086 121.223 -0.001 0.000 2.189 160 L HA 0.272 4.612 4.340 -0.001 0.000 0.199 160 L C 0.755 177.715 176.870 0.149 0.000 1.074 160 L CA 1.503 56.391 54.840 0.080 0.000 0.783 160 L CB -0.058 41.998 42.059 -0.006 0.000 0.955 160 L HN 0.466 nan 8.230 nan 0.000 0.460 161 D N -0.438 119.982 120.400 0.034 0.000 2.390 161 D HA 0.010 4.649 4.640 -0.001 0.000 0.249 161 D C 0.914 177.198 176.300 -0.027 0.000 1.144 161 D CA 0.746 54.750 54.000 0.006 0.000 0.880 161 D CB 1.621 42.412 40.800 -0.015 0.000 1.182 161 D HN 0.429 nan 8.370 nan 0.000 0.451 162 T N 1.095 115.602 114.554 -0.079 0.000 3.113 162 T HA 0.058 4.407 4.350 -0.001 0.000 0.256 162 T C 1.909 176.604 174.700 -0.009 0.000 1.131 162 T CA 0.321 62.358 62.100 -0.104 0.000 1.074 162 T CB -0.007 68.745 68.868 -0.193 0.000 0.944 162 T HN 0.441 nan 8.240 nan 0.000 0.516 163 I N 0.317 120.906 120.570 0.033 0.000 3.172 163 I HA 0.075 4.244 4.170 -0.001 0.000 0.278 163 I C 2.715 178.944 176.117 0.186 0.000 1.174 163 I CA 0.055 61.414 61.300 0.099 0.000 1.445 163 I CB -0.205 37.862 38.000 0.113 0.000 1.175 163 I HN 0.144 nan 8.210 nan 0.000 0.447 164 S N 1.456 117.242 115.700 0.143 0.000 2.389 164 S HA -0.151 4.319 4.470 -0.001 0.000 0.231 164 S C -0.530 174.196 174.600 0.211 0.000 1.052 164 S CA 2.028 60.321 58.200 0.155 0.000 1.053 164 S CB -1.008 62.202 63.200 0.017 0.000 0.886 164 S HN 0.254 nan 8.310 nan 0.000 0.456 165 P HA -0.066 nan 4.420 nan 0.000 0.220 165 P C 1.400 178.791 177.300 0.150 0.000 1.148 165 P CA 0.822 64.017 63.100 0.157 0.000 0.803 165 P CB -0.030 31.750 31.700 0.133 0.000 0.782 166 Q N -1.552 118.310 119.800 0.105 0.000 2.181 166 Q HA -0.169 4.171 4.340 -0.001 0.000 0.205 166 Q C 1.706 177.663 176.000 -0.072 0.000 0.980 166 Q CA 1.641 57.430 55.803 -0.023 0.000 0.862 166 Q CB -0.917 27.726 28.738 -0.158 0.000 0.905 166 Q HN 0.479 nan 8.270 nan 0.000 0.429 167 Y N -1.044 119.267 120.300 0.018 0.000 2.519 167 Y HA 0.033 4.583 4.550 -0.001 0.000 0.287 167 Y C 1.817 177.723 175.900 0.010 0.000 1.128 167 Y CA 0.573 58.673 58.100 -0.000 0.000 1.282 167 Y CB 0.402 38.840 38.460 -0.036 0.000 1.027 167 Y HN -0.007 nan 8.280 nan 0.000 0.551 168 L N -2.688 118.649 121.223 0.190 0.000 3.227 168 L HA 0.316 4.656 4.340 -0.001 0.000 0.287 168 L C 2.166 179.181 176.870 0.242 0.000 1.161 168 L CA 0.446 55.399 54.840 0.188 0.000 1.048 168 L CB -0.150 41.969 42.059 0.100 0.000 1.541 168 L HN -0.023 nan 8.230 nan 0.000 0.590 169 A N 1.342 124.295 122.820 0.221 0.000 1.940 169 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 169 A C 1.899 179.621 177.584 0.230 0.000 1.176 169 A CA 2.128 54.336 52.037 0.284 0.000 0.631 169 A CB -0.546 18.641 19.000 0.311 0.000 0.814 169 A HN 0.614 nan 8.150 nan 0.000 0.446 170 D N 0.142 120.641 120.400 0.166 0.000 2.311 170 D HA -0.145 4.495 4.640 -0.001 0.000 0.212 170 D C 1.438 177.800 176.300 0.103 0.000 0.972 170 D CA 1.071 55.148 54.000 0.129 0.000 0.887 170 D CB -0.413 40.447 40.800 0.098 0.000 0.915 170 D HN 0.522 nan 8.370 nan 0.000 0.497 171 L N 0.140 121.430 121.223 0.111 0.000 2.616 171 L HA 0.188 4.528 4.340 -0.001 0.000 0.229 171 L C 0.373 177.190 176.870 -0.088 0.000 1.110 171 L CA -0.196 54.679 54.840 0.058 0.000 0.884 171 L CB 0.917 43.075 42.059 0.166 0.000 1.115 171 L HN -0.181 nan 8.230 nan 0.000 0.481 172 V N -0.694 119.129 119.914 -0.152 0.000 2.472 172 V HA 0.203 4.322 4.120 -0.001 0.000 0.290 172 V C 0.821 176.609 176.094 -0.510 0.000 1.037 172 V CA 0.032 62.066 62.300 -0.442 0.000 0.908 172 V CB 1.811 33.250 31.823 -0.640 0.000 0.985 172 V HN 0.079 nan 8.190 nan 0.000 0.454 173 S N 3.393 118.864 115.700 -0.383 0.000 2.512 173 S HA 0.334 4.804 4.470 -0.001 0.000 0.216 173 S C -0.228 174.357 174.600 -0.024 0.000 1.006 173 S CA 0.062 58.169 58.200 -0.154 0.000 0.915 173 S CB 0.174 63.352 63.200 -0.036 0.000 0.824 173 S HN 0.646 nan 8.310 nan 0.000 0.497 174 F N 0.506 120.239 119.950 -0.361 0.000 2.628 174 F HA 0.648 5.174 4.527 -0.001 0.000 0.309 174 F C -0.690 175.002 175.800 -0.179 0.000 1.108 174 F CA -0.599 57.353 58.000 -0.079 0.000 0.971 174 F CB 0.864 39.889 39.000 0.041 0.000 1.279 174 F HN -0.043 nan 8.300 nan 0.000 0.441 175 G N 2.731 111.053 108.800 -0.797 0.000 2.495 175 G HA2 0.744 4.703 3.960 -0.001 0.000 0.318 175 G HA3 0.744 4.703 3.960 -0.001 0.000 0.318 175 G C -1.893 172.260 174.900 -1.246 0.000 1.257 175 G CA -0.635 44.014 45.100 -0.752 0.000 0.962 175 G HN 0.997 nan 8.290 nan 0.000 0.483 176 A N 1.644 123.969 122.820 -0.826 0.000 2.337 176 A HA 0.769 5.088 4.320 -0.001 0.000 0.329 176 A C -0.498 176.851 177.584 -0.391 0.000 1.146 176 A CA -0.625 51.107 52.037 -0.509 0.000 0.800 176 A CB 0.970 19.942 19.000 -0.046 0.000 1.220 176 A HN 0.539 nan 8.150 nan 0.000 0.472 177 I N 2.373 122.687 120.570 -0.427 0.000 2.354 177 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 177 I C 1.096 177.117 176.117 -0.159 0.000 0.989 177 I CA -0.140 60.971 61.300 -0.315 0.000 1.188 177 I CB 0.641 38.373 38.000 -0.448 0.000 1.342 177 I HN 0.769 nan 8.210 nan 0.000 0.457 178 G N 3.739 112.460 108.800 -0.132 0.000 2.606 178 G HA2 0.332 4.291 3.960 -0.001 0.000 0.252 178 G HA3 0.332 4.291 3.960 -0.001 0.000 0.252 178 G C 0.998 175.862 174.900 -0.060 0.000 1.206 178 G CA 0.178 45.227 45.100 -0.086 0.000 0.861 178 G HN 0.781 nan 8.290 nan 0.000 0.561 179 A N 0.736 123.532 122.820 -0.041 0.000 1.948 179 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 179 A C 2.369 179.936 177.584 -0.027 0.000 1.177 179 A CA 1.619 53.649 52.037 -0.013 0.000 0.636 179 A CB -0.282 18.715 19.000 -0.005 0.000 0.815 179 A HN 0.667 nan 8.150 nan 0.000 0.449 180 R N -0.883 119.584 120.500 -0.054 0.000 2.276 180 R HA -0.013 4.326 4.340 -0.001 0.000 0.203 180 R C 1.150 177.386 176.300 -0.106 0.000 1.017 180 R CA 1.358 57.420 56.100 -0.063 0.000 1.010 180 R CB -0.101 30.162 30.300 -0.062 0.000 0.900 180 R HN 0.722 nan 8.270 nan 0.000 0.469 181 T N -5.265 109.193 114.554 -0.160 0.000 3.043 181 T HA 0.110 4.459 4.350 -0.001 0.000 0.272 181 T C 1.458 176.084 174.700 -0.124 0.000 0.990 181 T CA -0.214 61.718 62.100 -0.280 0.000 0.897 181 T CB 0.629 69.032 68.868 -0.776 0.000 1.111 181 T HN -0.166 nan 8.240 nan 0.000 0.529 182 T N 2.588 117.145 114.554 0.005 0.000 2.803 182 T HA -0.080 4.269 4.350 -0.001 0.000 0.269 182 T C 1.648 176.371 174.700 0.040 0.000 1.052 182 T CA 1.463 63.657 62.100 0.156 0.000 1.136 182 T CB -0.245 68.718 68.868 0.158 0.000 0.864 182 T HN 0.525 nan 8.240 nan 0.000 0.467 183 E N 0.774 120.971 120.200 -0.006 0.000 2.427 183 E HA 0.040 4.389 4.350 -0.001 0.000 0.196 183 E C 0.813 177.405 176.600 -0.013 0.000 1.028 183 E CA -0.143 56.242 56.400 -0.025 0.000 0.864 183 E CB 0.153 29.840 29.700 -0.022 0.000 0.813 183 E HN 0.224 nan 8.360 nan 0.000 0.514 184 S N 0.664 116.373 115.700 0.015 0.000 2.481 184 S HA -0.017 4.453 4.470 -0.001 0.000 0.276 184 S C 0.889 175.516 174.600 0.044 0.000 1.247 184 S CA -0.294 57.940 58.200 0.056 0.000 1.053 184 S CB 1.393 64.688 63.200 0.158 0.000 0.925 184 S HN 0.203 nan 8.310 nan 0.000 0.491 185 Q N 4.052 123.843 119.800 -0.014 0.000 2.181 185 Q HA -0.087 4.252 4.340 -0.001 0.000 0.205 185 Q C 1.550 177.459 176.000 -0.153 0.000 0.980 185 Q CA 1.616 57.372 55.803 -0.079 0.000 0.862 185 Q CB -0.179 28.520 28.738 -0.066 0.000 0.905 185 Q HN 0.926 nan 8.270 nan 0.000 0.429 186 L N -0.795 120.356 121.223 -0.121 0.000 2.141 186 L HA -0.181 4.158 4.340 -0.001 0.000 0.209 186 L C 1.906 178.553 176.870 -0.372 0.000 1.094 186 L CA 1.268 55.938 54.840 -0.282 0.000 0.763 186 L CB -0.451 41.458 42.059 -0.251 0.000 0.908 186 L HN 0.349 nan 8.230 nan 0.000 0.437 187 H N -0.643 118.341 119.070 -0.143 0.000 2.448 187 H HA 0.016 4.572 4.556 -0.001 0.000 0.292 187 H C 2.383 177.689 175.328 -0.037 0.000 1.035 187 H CA 0.758 56.753 56.048 -0.089 0.000 1.349 187 H CB 0.133 29.883 29.762 -0.019 0.000 1.425 187 H HN 0.116 nan 8.280 nan 0.000 0.539 188 R N 0.612 121.150 120.500 0.063 0.000 2.081 188 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 188 R C 1.985 178.141 176.300 -0.240 0.000 1.131 188 R CA 1.482 57.588 56.100 0.011 0.000 0.960 188 R CB -0.055 30.178 30.300 -0.111 0.000 0.856 188 R HN 0.460 nan 8.270 nan 0.000 0.436 189 E N 0.627 120.522 120.200 -0.507 0.000 2.058 189 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 189 E C 1.940 178.259 176.600 -0.468 0.000 0.997 189 E CA 1.315 57.276 56.400 -0.732 0.000 0.801 189 E CB -0.183 28.820 29.700 -1.162 0.000 0.746 189 E HN 0.111 nan 8.360 nan 0.000 0.450 190 L N 1.035 121.991 121.223 -0.446 0.000 1.990 190 L HA -0.218 4.121 4.340 -0.001 0.000 0.213 190 L C 2.224 179.027 176.870 -0.111 0.000 1.072 190 L CA 2.335 57.037 54.840 -0.231 0.000 0.755 190 L CB -0.678 41.229 42.059 -0.253 0.000 0.889 190 L HN 0.078 nan 8.230 nan 0.000 0.432 191 A N -0.935 121.831 122.820 -0.089 0.000 1.972 191 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 191 A C 2.450 180.013 177.584 -0.034 0.000 1.169 191 A CA 1.885 53.876 52.037 -0.076 0.000 0.635 191 A CB -1.161 17.852 19.000 0.022 0.000 0.810 191 A HN 0.714 nan 8.150 nan 0.000 0.446 192 S N -1.038 114.682 115.700 0.035 0.000 2.474 192 S HA 0.111 4.580 4.470 -0.001 0.000 0.235 192 S C 1.512 176.153 174.600 0.070 0.000 0.997 192 S CA 1.244 59.510 58.200 0.110 0.000 0.949 192 S CB -0.398 62.970 63.200 0.281 0.000 0.766 192 S HN 0.705 nan 8.310 nan 0.000 0.517 193 G N 0.298 109.123 108.800 0.040 0.000 3.192 193 G HA2 0.431 4.391 3.960 -0.001 0.000 0.239 193 G HA3 0.431 4.391 3.960 -0.001 0.000 0.239 193 G C 0.126 174.964 174.900 -0.103 0.000 1.084 193 G CA -0.505 44.602 45.100 0.011 0.000 0.784 193 G HN 0.429 nan 8.290 nan 0.000 0.540 194 L N 1.672 122.758 121.223 -0.228 0.000 2.349 194 L HA 0.225 4.565 4.340 -0.001 0.000 0.275 194 L C 0.709 177.267 176.870 -0.519 0.000 1.115 194 L CA -0.435 54.092 54.840 -0.522 0.000 0.820 194 L CB 1.671 43.192 42.059 -0.897 0.000 1.135 194 L HN 0.000 nan 8.230 nan 0.000 0.445 195 S N 3.070 118.485 115.700 -0.473 0.000 2.768 195 S HA 0.299 4.769 4.470 -0.001 0.000 0.246 195 S C -0.399 174.199 174.600 -0.005 0.000 1.006 195 S CA -0.401 57.706 58.200 -0.156 0.000 1.075 195 S CB -0.950 62.264 63.200 0.022 0.000 0.786 195 S HN 0.457 nan 8.310 nan 0.000 0.468 196 F N -2.647 117.358 119.950 0.091 0.000 2.686 196 F HA 0.700 5.227 4.527 -0.000 0.000 0.311 196 F C -3.547 172.346 175.800 0.155 0.000 1.128 196 F CA -3.415 54.656 58.000 0.119 0.000 0.946 196 F CB -0.128 38.920 39.000 0.080 0.000 1.336 196 F HN -0.303 nan 8.300 nan 0.000 0.457 197 P HA 0.250 nan 4.420 nan 0.000 0.266 197 P C -1.032 176.509 177.300 0.402 0.000 1.195 197 P CA -0.085 63.310 63.100 0.491 0.000 0.768 197 P CB 0.973 33.015 31.700 0.570 0.000 0.838 198 V N 3.278 123.302 119.914 0.183 0.000 2.483 198 V HA 0.565 4.684 4.120 -0.001 0.000 0.297 198 V C 0.558 176.301 176.094 -0.585 0.000 1.027 198 V CA -0.516 61.636 62.300 -0.248 0.000 0.855 198 V CB 1.905 33.525 31.823 -0.339 0.000 0.995 198 V HN 0.686 nan 8.190 nan 0.000 0.424 199 G N 3.555 111.881 108.800 -0.789 0.000 2.322 199 G HA2 0.594 4.554 3.960 -0.001 0.000 0.309 199 G HA3 0.594 4.554 3.960 -0.001 0.000 0.309 199 G C -0.959 173.599 174.900 -0.570 0.000 1.121 199 G CA -0.254 44.244 45.100 -1.005 0.000 0.886 199 G HN 0.443 nan 8.290 nan 0.000 0.447 200 F N 1.780 121.556 119.950 -0.289 0.000 2.404 200 F HA 0.325 4.851 4.527 -0.001 0.000 0.358 200 F C 1.076 176.838 175.800 -0.064 0.000 1.120 200 F CA -0.517 57.403 58.000 -0.134 0.000 1.144 200 F CB 1.589 40.536 39.000 -0.089 0.000 1.133 200 F HN 0.229 nan 8.300 nan 0.000 0.495 201 K N 3.959 124.423 120.400 0.107 0.000 2.436 201 K HA 0.007 4.327 4.320 -0.001 0.000 0.275 201 K C 0.553 177.219 176.600 0.111 0.000 0.999 201 K CA -0.250 56.098 56.287 0.101 0.000 0.980 201 K CB 0.303 32.835 32.500 0.053 0.000 0.919 201 K HN 0.707 nan 8.250 nan 0.000 0.484 202 N N 0.794 119.555 118.700 0.101 0.000 2.340 202 N HA -0.007 4.732 4.740 -0.001 0.000 0.236 202 N C 0.314 175.859 175.510 0.058 0.000 1.296 202 N CA -0.500 52.597 53.050 0.078 0.000 0.896 202 N CB 0.367 38.901 38.487 0.078 0.000 1.127 202 N HN 0.504 nan 8.380 nan 0.000 0.442 203 G N -0.964 107.860 108.800 0.041 0.000 2.636 203 G HA2 0.074 4.033 3.960 -0.001 0.000 0.246 203 G HA3 0.074 4.033 3.960 -0.001 0.000 0.246 203 G C 1.312 176.230 174.900 0.031 0.000 1.216 203 G CA 0.053 45.169 45.100 0.028 0.000 0.854 203 G HN 0.747 nan 8.290 nan 0.000 0.572 204 T N -1.615 112.953 114.554 0.023 0.000 2.977 204 T HA -0.172 4.178 4.350 -0.001 0.000 0.271 204 T C 1.561 176.280 174.700 0.031 0.000 1.105 204 T CA 1.615 63.732 62.100 0.028 0.000 1.116 204 T CB -0.129 68.751 68.868 0.020 0.000 0.878 204 T HN 0.602 nan 8.240 nan 0.000 0.509 205 D N 1.309 121.724 120.400 0.025 0.000 2.363 205 D HA 0.143 4.782 4.640 -0.001 0.000 0.226 205 D C 1.681 177.998 176.300 0.029 0.000 1.020 205 D CA 0.728 54.742 54.000 0.024 0.000 0.892 205 D CB -0.827 39.983 40.800 0.017 0.000 0.900 205 D HN 0.632 nan 8.370 nan 0.000 0.531 206 G N 0.039 108.861 108.800 0.037 0.000 2.157 206 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.239 206 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.239 206 G C 0.419 175.341 174.900 0.038 0.000 0.982 206 G CA 0.534 45.659 45.100 0.043 0.000 0.650 206 G HN 0.804 nan 8.290 nan 0.000 0.527 207 T N -1.619 112.953 114.554 0.031 0.000 2.952 207 T HA 0.755 5.105 4.350 -0.001 0.000 0.286 207 T C 1.400 176.119 174.700 0.032 0.000 1.024 207 T CA -0.422 61.695 62.100 0.028 0.000 1.029 207 T CB 1.832 70.711 68.868 0.019 0.000 1.094 207 T HN 0.294 nan 8.240 nan 0.000 0.515 208 L N 0.473 121.715 121.223 0.032 0.000 2.556 208 L HA 0.191 4.530 4.340 -0.001 0.000 0.226 208 L C 2.070 178.953 176.870 0.022 0.000 1.089 208 L CA -0.068 54.795 54.840 0.038 0.000 0.864 208 L CB -0.712 41.375 42.059 0.047 0.000 1.067 208 L HN 0.559 nan 8.230 nan 0.000 0.477 209 N N 1.367 120.074 118.700 0.012 0.000 2.060 209 N HA -0.216 4.524 4.740 -0.001 0.000 0.195 209 N C 1.922 177.421 175.510 -0.019 0.000 1.028 209 N CA 1.949 54.998 53.050 -0.001 0.000 0.861 209 N CB -0.728 37.758 38.487 -0.002 0.000 1.029 209 N HN 0.343 nan 8.380 nan 0.000 0.428 210 V N -2.257 117.645 119.914 -0.019 0.000 2.626 210 V HA 0.047 4.167 4.120 -0.001 0.000 0.252 210 V C 2.028 178.073 176.094 -0.081 0.000 1.067 210 V CA 1.628 63.901 62.300 -0.045 0.000 1.081 210 V CB -1.113 30.692 31.823 -0.029 0.000 0.686 210 V HN 0.302 nan 8.190 nan 0.000 0.468 211 A N 0.368 123.164 122.820 -0.039 0.000 1.930 211 A HA 0.033 4.352 4.320 -0.001 0.000 0.215 211 A C 2.324 179.855 177.584 -0.088 0.000 1.176 211 A CA 1.705 53.716 52.037 -0.043 0.000 0.632 211 A CB -0.644 18.396 19.000 0.067 0.000 0.819 211 A HN 0.423 nan 8.150 nan 0.000 0.445 212 V N 0.835 120.726 119.914 -0.038 0.000 2.295 212 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 212 V C 2.147 178.198 176.094 -0.072 0.000 1.049 212 V CA 2.298 64.582 62.300 -0.027 0.000 1.024 212 V CB -0.838 30.988 31.823 0.005 0.000 0.648 212 V HN 0.476 nan 8.190 nan 0.000 0.447 213 D N 0.570 120.918 120.400 -0.087 0.000 2.123 213 D HA -0.142 4.498 4.640 -0.001 0.000 0.196 213 D C 2.225 178.412 176.300 -0.187 0.000 0.992 213 D CA 1.707 55.648 54.000 -0.099 0.000 0.833 213 D CB -0.408 40.341 40.800 -0.087 0.000 0.954 213 D HN 0.444 nan 8.370 nan 0.000 0.455 214 A N 0.327 122.936 122.820 -0.351 0.000 1.902 214 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 214 A C 2.543 179.691 177.584 -0.727 0.000 1.181 214 A CA 1.343 52.951 52.037 -0.716 0.000 0.623 214 A CB -0.963 17.224 19.000 -1.356 0.000 0.818 214 A HN 0.354 nan 8.150 nan 0.000 0.443 215 C N -0.963 118.044 119.300 -0.488 0.000 2.429 215 C HA -0.101 4.358 4.460 -0.001 0.000 0.277 215 C C 2.921 177.899 174.990 -0.020 0.000 1.262 215 C CA 1.094 60.029 59.018 -0.139 0.000 1.733 215 C CB -1.069 26.682 27.740 0.018 0.000 2.010 215 C HN 0.593 nan 8.230 nan 0.000 0.483 216 Q N 0.838 120.629 119.800 -0.015 0.000 2.030 216 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 216 Q C 2.562 178.691 176.000 0.214 0.000 0.986 216 Q CA 2.171 58.026 55.803 0.087 0.000 0.843 216 Q CB -0.927 27.855 28.738 0.073 0.000 0.904 216 Q HN 0.717 nan 8.270 nan 0.000 0.420 217 A N 0.915 123.799 122.820 0.107 0.000 1.908 217 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 217 A C 2.229 180.009 177.584 0.327 0.000 1.181 217 A CA 2.043 54.190 52.037 0.183 0.000 0.627 217 A CB -0.620 18.391 19.000 0.020 0.000 0.818 217 A HN 0.375 nan 8.150 nan 0.000 0.445 218 A N -0.767 122.151 122.820 0.163 0.000 2.167 218 A HA 0.406 4.725 4.320 -0.001 0.000 0.214 218 A C 2.174 179.884 177.584 0.209 0.000 1.151 218 A CA 1.295 53.459 52.037 0.211 0.000 0.735 218 A CB -0.589 18.566 19.000 0.257 0.000 0.802 218 A HN 0.966 nan 8.150 nan 0.000 0.467 219 A N -0.940 121.975 122.820 0.158 0.000 2.167 219 A HA 0.082 4.401 4.320 -0.001 0.000 0.214 219 A C 0.972 178.520 177.584 -0.060 0.000 1.151 219 A CA 0.118 52.168 52.037 0.022 0.000 0.735 219 A CB -0.419 18.546 19.000 -0.058 0.000 0.802 219 A HN 0.625 nan 8.150 nan 0.000 0.467 220 H N -0.343 118.765 119.070 0.063 0.000 2.488 220 H HA 0.298 4.853 4.556 -0.002 0.000 0.347 220 H C 0.114 175.395 175.328 -0.079 0.000 1.174 220 H CA -0.106 55.914 56.048 -0.047 0.000 1.307 220 H CB 1.247 30.922 29.762 -0.144 0.000 1.517 220 H HN 0.251 nan 8.280 nan 0.000 0.554 221 S N 1.538 117.237 115.700 -0.001 0.000 2.562 221 S HA 0.064 4.533 4.470 -0.001 0.000 0.281 221 S C -0.433 174.061 174.600 -0.177 0.000 1.333 221 S CA -0.271 57.913 58.200 -0.026 0.000 1.052 221 S CB 0.042 63.235 63.200 -0.013 0.000 0.884 221 S HN 0.505 nan 8.310 nan 0.000 0.506 222 H N 2.264 121.404 119.070 0.117 0.000 2.865 222 H HA 0.408 4.964 4.556 -0.000 0.000 0.372 222 H C -0.801 174.568 175.328 0.068 0.000 1.173 222 H CA -0.651 55.538 56.048 0.235 0.000 1.147 222 H CB 1.545 31.519 29.762 0.355 0.000 1.805 222 H HN 0.712 nan 8.280 nan 0.000 0.553 223 H N 1.980 121.219 119.070 0.281 0.000 2.547 223 H HA 0.309 4.864 4.556 -0.001 0.000 0.342 223 H C -0.851 174.608 175.328 0.219 0.000 1.048 223 H CA -0.471 55.625 56.048 0.079 0.000 1.204 223 H CB 1.544 31.326 29.762 0.033 0.000 1.493 223 H HN 0.467 nan 8.280 nan 0.000 0.511 224 F N -0.606 119.407 119.950 0.105 0.000 2.741 224 F HA 0.427 4.954 4.527 -0.001 0.000 0.311 224 F C -1.291 174.524 175.800 0.025 0.000 1.149 224 F CA -1.368 56.668 58.000 0.060 0.000 0.930 224 F CB 1.071 40.090 39.000 0.032 0.000 1.312 224 F HN 0.199 nan 8.300 nan 0.000 0.450 225 M N 1.882 121.626 119.600 0.240 0.000 2.200 225 M HA 0.587 5.067 4.480 -0.001 0.000 0.355 225 M C 0.223 176.654 176.300 0.219 0.000 1.283 225 M CA 0.323 55.700 55.300 0.128 0.000 1.124 225 M CB 0.803 33.461 32.600 0.096 0.000 1.625 225 M HN 0.960 nan 8.290 nan 0.000 0.463 226 G N 1.671 110.531 108.800 0.100 0.000 2.684 226 G HA2 0.594 4.554 3.960 -0.001 0.000 0.290 226 G HA3 0.594 4.554 3.960 -0.001 0.000 0.290 226 G C -1.699 173.229 174.900 0.046 0.000 1.425 226 G CA -0.626 44.552 45.100 0.130 0.000 0.822 226 G HN 0.499 nan 8.290 nan 0.000 0.482 227 V N 1.155 121.097 119.914 0.046 0.000 2.465 227 V HA 0.566 4.685 4.120 -0.001 0.000 0.279 227 V C 1.140 177.230 176.094 -0.007 0.000 1.045 227 V CA -0.074 62.236 62.300 0.017 0.000 0.938 227 V CB 1.095 32.935 31.823 0.028 0.000 0.986 227 V HN 1.108 nan 8.190 nan 0.000 0.467 228 T N 1.860 116.403 114.554 -0.019 0.000 2.810 228 T HA 0.304 4.653 4.350 -0.001 0.000 0.277 228 T C 1.039 175.713 174.700 -0.045 0.000 0.973 228 T CA -0.587 61.496 62.100 -0.029 0.000 0.949 228 T CB 0.762 69.618 68.868 -0.020 0.000 1.075 228 T HN 0.565 nan 8.240 nan 0.000 0.537 229 K N -0.457 119.925 120.400 -0.030 0.000 2.211 229 K HA -0.146 4.173 4.320 -0.001 0.000 0.204 229 K C 1.553 178.166 176.600 0.022 0.000 1.047 229 K CA 1.364 57.630 56.287 -0.035 0.000 0.935 229 K CB -0.331 32.184 32.500 0.024 0.000 0.728 229 K HN 0.595 nan 8.250 nan 0.000 0.452 230 H N -0.647 118.369 119.070 -0.089 0.000 2.533 230 H HA 0.111 4.666 4.556 -0.001 0.000 0.271 230 H C 0.878 176.170 175.328 -0.060 0.000 1.000 230 H CA 0.477 56.484 56.048 -0.067 0.000 1.149 230 H CB 0.282 30.016 29.762 -0.047 0.000 1.375 230 H HN 0.425 nan 8.280 nan 0.000 0.582 231 G N 0.578 109.366 108.800 -0.020 0.000 2.160 231 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.251 231 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.251 231 G C 0.243 175.144 174.900 0.002 0.000 1.008 231 G CA 0.538 45.624 45.100 -0.023 0.000 0.724 231 G HN 0.502 nan 8.290 nan 0.000 0.514 232 V N -2.994 116.928 119.914 0.013 0.000 2.815 232 V HA 0.962 5.082 4.120 -0.001 0.000 0.314 232 V C 0.577 176.670 176.094 -0.001 0.000 1.064 232 V CA -0.784 61.519 62.300 0.005 0.000 0.952 232 V CB 1.717 33.546 31.823 0.010 0.000 1.020 232 V HN 1.685 nan 8.190 nan 0.000 0.439 233 A N 2.351 125.168 122.820 -0.005 0.000 2.388 233 A HA 0.889 5.209 4.320 -0.001 0.000 0.257 233 A C 0.385 177.962 177.584 -0.012 0.000 1.095 233 A CA 0.374 52.409 52.037 -0.003 0.000 0.791 233 A CB 0.186 19.186 19.000 0.000 0.000 1.029 233 A HN 2.382 nan 8.150 nan 0.000 0.489 234 A N 1.660 124.468 122.820 -0.020 0.000 2.588 234 A HA 0.702 5.022 4.320 -0.001 0.000 0.290 234 A C -0.861 176.688 177.584 -0.058 0.000 1.136 234 A CA -0.628 51.386 52.037 -0.038 0.000 0.681 234 A CB 0.548 19.517 19.000 -0.050 0.000 1.282 234 A HN 0.742 nan 8.150 nan 0.000 0.421 235 I N 1.712 122.239 120.570 -0.071 0.000 2.312 235 I HA 0.295 4.465 4.170 -0.001 0.000 0.291 235 I C -0.006 175.991 176.117 -0.199 0.000 1.031 235 I CA 0.079 61.318 61.300 -0.102 0.000 1.293 235 I CB 1.465 39.438 38.000 -0.045 0.000 1.403 235 I HN 0.538 nan 8.210 nan 0.000 0.484 236 T N 4.438 118.757 114.554 -0.393 0.000 2.845 236 T HA 0.289 4.638 4.350 -0.001 0.000 0.288 236 T C 0.122 174.465 174.700 -0.594 0.000 0.980 236 T CA -0.327 61.449 62.100 -0.541 0.000 1.071 236 T CB 0.990 69.302 68.868 -0.928 0.000 0.941 236 T HN 0.473 nan 8.240 nan 0.000 0.487 237 T N 3.274 117.566 114.554 -0.437 0.000 2.770 237 T HA 0.540 4.890 4.350 -0.001 0.000 0.283 237 T C 0.572 175.076 174.700 -0.327 0.000 0.988 237 T CA -0.810 60.992 62.100 -0.497 0.000 0.957 237 T CB 1.000 69.604 68.868 -0.440 0.000 0.930 237 T HN 0.775 nan 8.240 nan 0.000 0.443 238 T N -0.286 114.126 114.554 -0.237 0.000 2.936 238 T HA 0.459 4.809 4.350 -0.001 0.000 0.282 238 T C 1.038 175.706 174.700 -0.054 0.000 1.003 238 T CA -0.946 61.112 62.100 -0.069 0.000 1.005 238 T CB 1.409 70.344 68.868 0.111 0.000 1.097 238 T HN 0.610 nan 8.240 nan 0.000 0.532 239 K N -0.282 120.102 120.400 -0.027 0.000 2.354 239 K HA 0.510 4.830 4.320 -0.001 0.000 0.194 239 K C 0.850 177.444 176.600 -0.010 0.000 1.038 239 K CA -0.030 56.238 56.287 -0.031 0.000 1.052 239 K CB -0.126 32.349 32.500 -0.042 0.000 0.861 239 K HN 1.245 nan 8.250 nan 0.000 0.535 240 G N 1.308 110.126 108.800 0.030 0.000 2.784 240 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.686 240 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.686 240 G C -1.902 172.994 174.900 -0.007 0.000 1.156 240 G CA -0.665 44.460 45.100 0.041 0.000 0.757 240 G HN 0.270 nan 8.290 nan 0.000 0.642 241 N N 0.626 119.332 118.700 0.011 0.000 2.518 241 N HA 0.352 5.091 4.740 -0.001 0.000 0.254 241 N C 0.890 176.381 175.510 -0.031 0.000 0.979 241 N CA -0.568 52.464 53.050 -0.029 0.000 0.930 241 N CB 1.482 39.974 38.487 0.007 0.000 1.152 241 N HN 0.633 nan 8.380 nan 0.000 0.505 242 E N 1.034 121.139 120.200 -0.158 0.000 2.502 242 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 242 E C -0.239 176.365 176.600 0.007 0.000 1.062 242 E CA 0.459 56.786 56.400 -0.120 0.000 0.867 242 E CB 0.142 29.724 29.700 -0.197 0.000 0.888 242 E HN 0.660 nan 8.360 nan 0.000 0.510 243 H N -0.699 118.452 119.070 0.135 0.000 2.539 243 H HA 0.229 4.785 4.556 -0.001 0.000 0.293 243 H C -0.472 175.042 175.328 0.310 0.000 1.156 243 H CA -0.981 55.191 56.048 0.206 0.000 1.012 243 H CB 0.071 29.945 29.762 0.186 0.000 1.600 243 H HN 0.035 nan 8.280 nan 0.000 0.538 244 C N 1.715 121.237 119.300 0.370 0.000 2.365 244 C HA 0.504 4.963 4.460 -0.001 0.000 0.351 244 C C -0.097 175.146 174.990 0.422 0.000 1.240 244 C CA -0.668 58.554 59.018 0.340 0.000 2.062 244 C CB -0.796 27.160 27.740 0.360 0.000 2.387 244 C HN 0.573 nan 8.230 nan 0.000 0.537 245 F N -0.037 120.084 119.950 0.285 0.000 2.662 245 F HA 0.780 5.306 4.527 -0.001 0.000 0.312 245 F C -0.890 175.065 175.800 0.257 0.000 1.113 245 F CA -1.371 56.767 58.000 0.230 0.000 0.951 245 F CB 0.265 39.378 39.000 0.187 0.000 1.344 245 F HN 0.225 nan 8.300 nan 0.000 0.462 246 V N 2.668 122.790 119.914 0.347 0.000 2.546 246 V HA 0.363 4.483 4.120 -0.001 0.000 0.284 246 V C 0.057 176.325 176.094 0.290 0.000 1.050 246 V CA -0.481 61.963 62.300 0.240 0.000 0.981 246 V CB 1.369 33.308 31.823 0.193 0.000 0.990 246 V HN 0.616 nan 8.190 nan 0.000 0.474 247 I N 5.451 126.144 120.570 0.206 0.000 2.362 247 I HA 0.358 4.527 4.170 -0.001 0.000 0.289 247 I C -0.351 175.878 176.117 0.186 0.000 0.994 247 I CA -0.383 61.054 61.300 0.228 0.000 1.158 247 I CB 1.427 39.549 38.000 0.203 0.000 1.315 247 I HN 0.343 nan 8.210 nan 0.000 0.451 248 L N 7.393 128.731 121.223 0.192 0.000 2.315 248 L HA 0.318 4.657 4.340 -0.001 0.000 0.283 248 L C 0.527 177.511 176.870 0.190 0.000 1.089 248 L CA -0.282 54.662 54.840 0.173 0.000 0.833 248 L CB 0.276 42.439 42.059 0.174 0.000 1.170 248 L HN 0.703 nan 8.230 nan 0.000 0.442 249 R N 1.622 122.224 120.500 0.169 0.000 2.592 249 R HA 0.423 4.763 4.340 -0.001 0.000 0.439 249 R C 0.391 176.797 176.300 0.175 0.000 0.995 249 R CA -0.078 56.136 56.100 0.189 0.000 1.141 249 R CB -0.058 30.350 30.300 0.179 0.000 1.495 249 R HN 0.606 nan 8.270 nan 0.000 0.579 250 G N -0.307 108.587 108.800 0.157 0.000 2.633 250 G HA2 0.160 4.120 3.960 -0.001 0.000 0.263 250 G HA3 0.160 4.120 3.960 -0.001 0.000 0.263 250 G C 0.318 175.278 174.900 0.099 0.000 1.310 250 G CA 0.214 45.389 45.100 0.126 0.000 0.914 250 G HN 1.257 nan 8.290 nan 0.000 0.569 251 G N -2.701 106.149 108.800 0.084 0.000 2.350 251 G HA2 0.457 4.417 3.960 -0.001 0.000 0.276 251 G HA3 0.457 4.417 3.960 -0.001 0.000 0.276 251 G C 0.533 175.463 174.900 0.051 0.000 1.313 251 G CA 0.512 45.651 45.100 0.066 0.000 0.903 251 G HN 0.991 nan 8.290 nan 0.000 0.490 252 K N 0.061 120.485 120.400 0.040 0.000 2.063 252 K HA -0.104 4.216 4.320 -0.001 0.000 0.208 252 K C 2.300 178.915 176.600 0.025 0.000 1.048 252 K CA 1.529 57.835 56.287 0.031 0.000 0.928 252 K CB -0.085 32.430 32.500 0.025 0.000 0.713 252 K HN 0.375 nan 8.250 nan 0.000 0.442 253 K N 0.707 121.121 120.400 0.023 0.000 2.281 253 K HA -0.108 4.212 4.320 -0.001 0.000 0.203 253 K C 0.469 177.076 176.600 0.011 0.000 1.046 253 K CA 1.051 57.347 56.287 0.015 0.000 0.938 253 K CB 0.069 32.577 32.500 0.015 0.000 0.737 253 K HN 0.350 nan 8.250 nan 0.000 0.458 254 G N -0.399 108.413 108.800 0.019 0.000 2.354 254 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.582 254 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.582 254 G C -0.528 174.385 174.900 0.021 0.000 1.316 254 G CA -0.448 44.660 45.100 0.013 0.000 0.995 254 G HN 0.169 nan 8.290 nan 0.000 0.573 255 T N -1.501 113.059 114.554 0.010 0.000 2.856 255 T HA 0.476 4.826 4.350 -0.001 0.000 0.306 255 T C 0.609 175.275 174.700 -0.057 0.000 1.062 255 T CA 0.511 62.629 62.100 0.030 0.000 1.083 255 T CB 1.206 70.106 68.868 0.053 0.000 0.984 255 T HN 1.821 nan 8.240 nan 0.000 0.542 256 N N -0.185 118.521 118.700 0.009 0.000 2.646 256 N HA 0.115 4.855 4.740 -0.001 0.000 0.296 256 N C -0.432 175.105 175.510 0.045 0.000 1.886 256 N CA -0.917 52.120 53.050 -0.022 0.000 0.855 256 N CB -0.534 37.975 38.487 0.036 0.000 1.336 256 N HN 0.872 nan 8.380 nan 0.000 0.496 257 Y N -2.089 118.234 120.300 0.039 0.000 2.481 257 Y HA 0.411 4.961 4.550 -0.001 0.000 0.247 257 Y C -0.121 175.789 175.900 0.018 0.000 1.151 257 Y CA -1.096 57.028 58.100 0.039 0.000 1.238 257 Y CB -0.067 38.406 38.460 0.021 0.000 1.179 257 Y HN 0.022 nan 8.280 nan 0.000 0.524 258 D N 0.999 121.245 120.400 -0.256 0.000 2.423 258 D HA 0.300 4.939 4.640 -0.001 0.000 0.255 258 D C 1.410 177.683 176.300 -0.046 0.000 1.174 258 D CA -0.016 53.895 54.000 -0.148 0.000 1.008 258 D CB 1.283 41.917 40.800 -0.277 0.000 1.101 258 D HN 0.136 nan 8.370 nan 0.000 0.516 259 A N 0.289 123.095 122.820 -0.023 0.000 1.933 259 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 259 A C 1.972 179.549 177.584 -0.011 0.000 1.175 259 A CA 2.328 54.363 52.037 -0.003 0.000 0.628 259 A CB -0.766 18.235 19.000 0.002 0.000 0.814 259 A HN 0.606 nan 8.150 nan 0.000 0.444 260 K N 0.426 120.807 120.400 -0.030 0.000 2.057 260 K HA -0.072 4.248 4.320 -0.001 0.000 0.207 260 K C 2.113 178.700 176.600 -0.022 0.000 1.049 260 K CA 2.112 58.383 56.287 -0.026 0.000 0.931 260 K CB -0.554 31.923 32.500 -0.038 0.000 0.714 260 K HN 0.339 nan 8.250 nan 0.000 0.440 261 S N -0.193 115.485 115.700 -0.038 0.000 2.356 261 S HA -0.110 4.359 4.470 -0.001 0.000 0.223 261 S C 1.934 176.542 174.600 0.013 0.000 1.032 261 S CA 1.348 59.536 58.200 -0.021 0.000 1.005 261 S CB -0.356 62.815 63.200 -0.048 0.000 0.867 261 S HN 0.149 nan 8.310 nan 0.000 0.449 262 V N 2.015 121.942 119.914 0.022 0.000 2.295 262 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 262 V C 2.653 178.768 176.094 0.034 0.000 1.049 262 V CA 1.730 64.056 62.300 0.042 0.000 1.024 262 V CB -1.220 30.633 31.823 0.051 0.000 0.648 262 V HN 0.542 nan 8.190 nan 0.000 0.447 263 A N -0.652 122.181 122.820 0.021 0.000 1.908 263 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 263 A C 2.196 179.792 177.584 0.020 0.000 1.181 263 A CA 1.963 54.011 52.037 0.019 0.000 0.627 263 A CB -0.495 18.511 19.000 0.011 0.000 0.818 263 A HN 0.617 nan 8.150 nan 0.000 0.445 264 E N -0.530 119.679 120.200 0.016 0.000 2.150 264 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 264 E C 2.304 178.920 176.600 0.027 0.000 0.985 264 E CA 0.829 57.239 56.400 0.017 0.000 0.814 264 E CB -0.220 29.486 29.700 0.011 0.000 0.752 264 E HN 0.635 nan 8.360 nan 0.000 0.466 265 A N 1.570 124.411 122.820 0.035 0.000 1.872 265 A HA -0.179 4.141 4.320 -0.001 0.000 0.214 265 A C 1.951 179.565 177.584 0.049 0.000 1.187 265 A CA 1.283 53.350 52.037 0.049 0.000 0.614 265 A CB -0.206 18.833 19.000 0.065 0.000 0.826 265 A HN 0.027 nan 8.150 nan 0.000 0.442 266 K N -0.037 120.391 120.400 0.046 0.000 2.097 266 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 266 K C 2.156 178.778 176.600 0.037 0.000 1.049 266 K CA 1.089 57.402 56.287 0.044 0.000 0.933 266 K CB -0.336 32.187 32.500 0.039 0.000 0.717 266 K HN 0.431 nan 8.250 nan 0.000 0.442 267 A N 1.839 124.678 122.820 0.030 0.000 2.024 267 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 267 A C 1.949 179.549 177.584 0.026 0.000 1.164 267 A CA 1.706 53.758 52.037 0.025 0.000 0.643 267 A CB -0.446 18.566 19.000 0.020 0.000 0.806 267 A HN 0.546 nan 8.150 nan 0.000 0.451 268 Q N -0.748 119.071 119.800 0.030 0.000 2.282 268 Q HA 0.356 4.696 4.340 -0.001 0.000 0.206 268 Q C -0.111 175.910 176.000 0.035 0.000 0.878 268 Q CA -0.279 55.542 55.803 0.029 0.000 0.944 268 Q CB -0.235 28.518 28.738 0.025 0.000 1.100 268 Q HN 0.506 nan 8.270 nan 0.000 0.509 269 L N 3.533 124.782 121.223 0.043 0.000 2.410 269 L HA 0.297 4.636 4.340 -0.001 0.000 0.273 269 L C -1.994 174.902 176.870 0.043 0.000 1.144 269 L CA -1.804 53.067 54.840 0.050 0.000 0.863 269 L CB 0.080 42.176 42.059 0.062 0.000 1.140 269 L HN 0.039 nan 8.230 nan 0.000 0.463 270 P HA 0.097 nan 4.420 nan 0.000 0.271 270 P C -0.438 176.885 177.300 0.039 0.000 1.233 270 P CA -0.456 62.666 63.100 0.038 0.000 0.789 270 P CB 0.528 32.251 31.700 0.038 0.000 0.951 271 A N 1.047 123.887 122.820 0.033 0.000 2.520 271 A HA 0.395 4.715 4.320 -0.001 0.000 0.235 271 A C 1.510 179.115 177.584 0.036 0.000 1.065 271 A CA 0.767 52.824 52.037 0.032 0.000 0.764 271 A CB -1.415 17.600 19.000 0.025 0.000 1.002 271 A HN 0.907 nan 8.150 nan 0.000 0.502 272 G N 0.954 109.778 108.800 0.039 0.000 2.179 272 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.260 272 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.260 272 G C 0.578 175.516 174.900 0.064 0.000 0.977 272 G CA 0.506 45.633 45.100 0.045 0.000 0.641 272 G HN 1.233 nan 8.290 nan 0.000 0.533 273 S N 1.087 116.829 115.700 0.069 0.000 2.579 273 S HA 0.424 4.893 4.470 -0.001 0.000 0.275 273 S C 0.712 175.376 174.600 0.108 0.000 1.345 273 S CA -0.370 57.887 58.200 0.095 0.000 1.031 273 S CB 0.703 63.957 63.200 0.091 0.000 0.892 273 S HN 0.482 nan 8.310 nan 0.000 0.529 274 N N 0.557 119.347 118.700 0.150 0.000 2.413 274 N HA 0.357 5.097 4.740 -0.001 0.000 0.266 274 N C 0.584 176.165 175.510 0.119 0.000 1.238 274 N CA -0.262 52.873 53.050 0.141 0.000 0.972 274 N CB 0.277 38.889 38.487 0.208 0.000 1.210 274 N HN 0.677 nan 8.380 nan 0.000 0.547 275 G N -0.290 108.540 108.800 0.049 0.000 2.606 275 G HA2 0.375 4.334 3.960 -0.001 0.000 0.252 275 G HA3 0.375 4.334 3.960 -0.001 0.000 0.252 275 G C 0.012 174.957 174.900 0.076 0.000 1.206 275 G CA -0.395 44.723 45.100 0.031 0.000 0.861 275 G HN 0.362 nan 8.290 nan 0.000 0.561 276 L N 0.250 121.529 121.223 0.094 0.000 2.375 276 L HA 0.489 4.829 4.340 -0.001 0.000 0.271 276 L C 0.524 177.481 176.870 0.145 0.000 1.107 276 L CA -0.415 54.524 54.840 0.165 0.000 0.806 276 L CB 1.565 43.705 42.059 0.136 0.000 1.146 276 L HN 0.487 nan 8.230 nan 0.000 0.447 277 M N 3.170 122.926 119.600 0.260 0.000 2.456 277 M HA 0.543 5.023 4.480 -0.001 0.000 0.324 277 M C -1.389 175.035 176.300 0.206 0.000 1.124 277 M CA -0.414 55.012 55.300 0.209 0.000 0.959 277 M CB 1.771 34.582 32.600 0.351 0.000 1.692 277 M HN 0.431 nan 8.290 nan 0.000 0.444 278 I N 3.592 124.265 120.570 0.170 0.000 2.355 278 I HA 0.235 4.405 4.170 -0.001 0.000 0.288 278 I C -0.665 175.580 176.117 0.214 0.000 0.999 278 I CA -0.650 60.784 61.300 0.224 0.000 1.163 278 I CB 1.380 39.550 38.000 0.283 0.000 1.316 278 I HN 0.616 nan 8.210 nan 0.000 0.454 279 D N 5.548 126.084 120.400 0.226 0.000 2.317 279 D HA 0.036 4.676 4.640 -0.001 0.000 0.252 279 D C 0.441 176.922 176.300 0.302 0.000 1.174 279 D CA 0.184 54.310 54.000 0.211 0.000 0.866 279 D CB 0.773 41.721 40.800 0.247 0.000 1.127 279 D HN 0.288 nan 8.370 nan 0.000 0.467 280 Y N 1.700 122.006 120.300 0.010 0.000 2.516 280 Y HA 0.053 4.602 4.550 -0.001 0.000 0.291 280 Y C 1.676 177.526 175.900 -0.083 0.000 1.131 280 Y CA 0.006 58.058 58.100 -0.080 0.000 1.281 280 Y CB -0.277 38.124 38.460 -0.099 0.000 1.013 280 Y HN 0.252 nan 8.280 nan 0.000 0.554 281 S N -2.346 113.420 115.700 0.110 0.000 2.618 281 S HA 0.424 4.894 4.470 -0.001 0.000 0.284 281 S C -0.137 174.435 174.600 -0.046 0.000 1.102 281 S CA 0.195 58.347 58.200 -0.080 0.000 0.984 281 S CB 0.205 63.214 63.200 -0.319 0.000 1.280 281 S HN 0.482 nan 8.310 nan 0.000 0.525 282 H N -0.440 118.678 119.070 0.080 0.000 1.452 282 H HA -0.244 4.312 4.556 -0.001 0.000 0.090 282 H C 1.536 176.914 175.328 0.084 0.000 0.985 282 H CA 1.441 57.535 56.048 0.077 0.000 1.901 282 H CB -1.600 28.207 29.762 0.075 0.000 2.257 282 H HN 0.700 nan 8.280 nan 0.000 0.961 283 G N -0.340 108.599 108.800 0.232 0.000 2.442 283 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.219 283 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.219 283 G C 1.327 176.321 174.900 0.157 0.000 1.141 283 G CA 1.348 46.544 45.100 0.160 0.000 0.763 283 G HN 0.539 nan 8.290 nan 0.000 0.554 284 N N 0.304 119.113 118.700 0.182 0.000 2.512 284 N HA 0.018 4.758 4.740 -0.001 0.000 0.183 284 N C 1.756 177.339 175.510 0.121 0.000 1.073 284 N CA 0.447 53.630 53.050 0.221 0.000 0.911 284 N CB 0.193 38.834 38.487 0.258 0.000 0.964 284 N HN 0.154 nan 8.380 nan 0.000 0.447 285 S N 0.371 116.110 115.700 0.065 0.000 2.557 285 S HA 0.130 4.599 4.470 -0.001 0.000 0.223 285 S C 0.127 174.742 174.600 0.025 0.000 0.969 285 S CA -0.404 57.801 58.200 0.009 0.000 0.927 285 S CB 0.033 63.223 63.200 -0.017 0.000 0.806 285 S HN 0.245 nan 8.310 nan 0.000 0.489 286 N N 1.978 120.714 118.700 0.060 0.000 2.721 286 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 286 N C -0.595 174.937 175.510 0.037 0.000 1.072 286 N CA 0.950 54.030 53.050 0.050 0.000 0.710 286 N CB -1.045 37.466 38.487 0.040 0.000 0.993 286 N HN 0.482 nan 8.380 nan 0.000 0.547 287 K N -1.091 119.337 120.400 0.047 0.000 3.125 287 K HA -0.203 4.117 4.320 -0.001 0.000 0.268 287 K C -0.823 175.808 176.600 0.052 0.000 1.078 287 K CA 1.183 57.502 56.287 0.053 0.000 0.775 287 K CB -0.815 31.717 32.500 0.054 0.000 1.253 287 K HN 0.507 nan 8.250 nan 0.000 0.486 288 D N -0.326 120.096 120.400 0.036 0.000 2.312 288 D HA 0.099 4.739 4.640 -0.001 0.000 0.229 288 D C 0.600 176.856 176.300 -0.074 0.000 1.337 288 D CA -0.747 53.247 54.000 -0.010 0.000 0.964 288 D CB 0.042 40.795 40.800 -0.079 0.000 1.456 288 D HN 0.012 nan 8.370 nan 0.000 0.547 289 F N 2.826 122.754 119.950 -0.038 0.000 2.236 289 F HA -0.077 4.449 4.527 -0.001 0.000 0.302 289 F C 1.616 177.392 175.800 -0.041 0.000 1.073 289 F CA 0.805 58.777 58.000 -0.047 0.000 1.336 289 F CB -0.390 38.585 39.000 -0.042 0.000 1.040 289 F HN 0.153 nan 8.300 nan 0.000 0.507 290 R N 0.666 120.555 120.500 -1.019 0.000 2.293 290 R HA -0.077 4.263 4.340 -0.001 0.000 0.219 290 R C 1.128 177.248 176.300 -0.300 0.000 1.091 290 R CA 0.918 56.633 56.100 -0.641 0.000 1.004 290 R CB -0.757 29.155 30.300 -0.648 0.000 0.865 290 R HN 0.378 nan 8.270 nan 0.000 0.469 291 N N 1.147 119.707 118.700 -0.234 0.000 2.494 291 N HA -0.082 4.658 4.740 -0.001 0.000 0.182 291 N C 1.432 176.829 175.510 -0.187 0.000 1.076 291 N CA 0.675 53.620 53.050 -0.175 0.000 0.908 291 N CB 0.112 38.521 38.487 -0.131 0.000 0.967 291 N HN 0.389 nan 8.380 nan 0.000 0.449 292 Q N 0.247 119.971 119.800 -0.127 0.000 2.096 292 Q HA -0.102 4.238 4.340 -0.001 0.000 0.204 292 Q C -0.743 175.145 176.000 -0.187 0.000 0.982 292 Q CA 1.381 57.125 55.803 -0.098 0.000 0.850 292 Q CB -0.821 27.961 28.738 0.074 0.000 0.901 292 Q HN 0.364 nan 8.270 nan 0.000 0.422 293 P HA -0.127 nan 4.420 nan 0.000 0.221 293 P C 0.520 177.697 177.300 -0.205 0.000 1.150 293 P CA 1.216 64.230 63.100 -0.142 0.000 0.800 293 P CB 0.051 31.696 31.700 -0.092 0.000 0.787 294 K N -0.666 119.601 120.400 -0.221 0.000 2.062 294 K HA -0.031 4.288 4.320 -0.001 0.000 0.205 294 K C 1.911 178.306 176.600 -0.340 0.000 1.051 294 K CA 1.039 57.199 56.287 -0.212 0.000 0.941 294 K CB -0.797 31.609 32.500 -0.155 0.000 0.719 294 K HN -0.014 nan 8.250 nan 0.000 0.440 295 V N 2.130 121.698 119.914 -0.577 0.000 2.343 295 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 295 V C 2.073 177.632 176.094 -0.891 0.000 1.051 295 V CA 1.936 63.639 62.300 -0.995 0.000 1.036 295 V CB -0.697 30.403 31.823 -1.206 0.000 0.654 295 V HN 0.380 nan 8.190 nan 0.000 0.451 296 N N 0.743 118.893 118.700 -0.916 0.000 2.061 296 N HA -0.220 4.519 4.740 -0.001 0.000 0.193 296 N C 1.495 176.852 175.510 -0.254 0.000 1.030 296 N CA 2.037 54.724 53.050 -0.605 0.000 0.856 296 N CB -0.305 38.045 38.487 -0.227 0.000 1.023 296 N HN 0.475 nan 8.380 nan 0.000 0.424 297 D N -0.531 119.749 120.400 -0.200 0.000 2.104 297 D HA -0.121 4.518 4.640 -0.001 0.000 0.194 297 D C 1.994 178.256 176.300 -0.064 0.000 0.994 297 D CA 1.001 54.940 54.000 -0.102 0.000 0.830 297 D CB -0.465 40.285 40.800 -0.083 0.000 0.959 297 D HN 0.156 nan 8.370 nan 0.000 0.452 298 V N 0.608 120.485 119.914 -0.063 0.000 2.548 298 V HA -0.148 3.972 4.120 -0.001 0.000 0.249 298 V C 2.566 178.685 176.094 0.042 0.000 1.055 298 V CA 0.806 63.126 62.300 0.035 0.000 1.065 298 V CB -0.132 31.803 31.823 0.187 0.000 0.681 298 V HN 0.048 nan 8.190 nan 0.000 0.462 299 V N -1.330 118.575 119.914 -0.015 0.000 2.407 299 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 299 V C 2.508 178.629 176.094 0.044 0.000 1.041 299 V CA 1.876 64.202 62.300 0.043 0.000 1.040 299 V CB -0.481 31.372 31.823 0.051 0.000 0.671 299 V HN 0.621 nan 8.190 nan 0.000 0.455 300 C N -0.057 119.253 119.300 0.017 0.000 2.401 300 C HA -0.215 4.245 4.460 -0.001 0.000 0.276 300 C C 2.758 177.757 174.990 0.015 0.000 1.233 300 C CA 1.686 60.715 59.018 0.019 0.000 1.753 300 C CB -0.876 26.866 27.740 0.003 0.000 2.029 300 C HN 0.696 nan 8.230 nan 0.000 0.478 301 E N 0.189 120.395 120.200 0.011 0.000 2.110 301 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 301 E C 2.183 178.794 176.600 0.018 0.000 0.988 301 E CA 1.182 57.589 56.400 0.011 0.000 0.804 301 E CB -0.091 29.615 29.700 0.010 0.000 0.745 301 E HN 0.688 nan 8.360 nan 0.000 0.458 302 Q N 0.196 120.013 119.800 0.028 0.000 2.046 302 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 302 Q C 2.373 178.390 176.000 0.027 0.000 0.975 302 Q CA 1.497 57.318 55.803 0.030 0.000 0.836 302 Q CB -0.089 28.675 28.738 0.044 0.000 0.896 302 Q HN 0.371 nan 8.270 nan 0.000 0.428 303 I N 0.945 121.534 120.570 0.031 0.000 2.127 303 I HA -0.319 3.850 4.170 -0.001 0.000 0.241 303 I C 2.468 178.595 176.117 0.016 0.000 1.075 303 I CA 1.149 62.464 61.300 0.025 0.000 1.334 303 I CB -0.485 37.532 38.000 0.029 0.000 1.040 303 I HN 0.187 nan 8.210 nan 0.000 0.405 304 A N 0.614 123.442 122.820 0.014 0.000 1.978 304 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 304 A C 1.814 179.402 177.584 0.007 0.000 1.170 304 A CA 2.281 54.323 52.037 0.008 0.000 0.636 304 A CB -0.941 18.062 19.000 0.005 0.000 0.810 304 A HN 0.554 nan 8.150 nan 0.000 0.448 305 N N -1.658 117.047 118.700 0.009 0.000 2.322 305 N HA 0.357 5.097 4.740 -0.001 0.000 0.194 305 N C 0.737 176.252 175.510 0.009 0.000 1.126 305 N CA 0.697 53.752 53.050 0.008 0.000 0.845 305 N CB 0.564 39.056 38.487 0.008 0.000 0.976 305 N HN 0.577 nan 8.380 nan 0.000 0.475 306 G N 0.720 109.526 108.800 0.010 0.000 2.164 306 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.154 306 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.154 306 G C -0.306 174.602 174.900 0.013 0.000 1.014 306 G CA -0.628 44.478 45.100 0.010 0.000 0.683 306 G HN 0.260 nan 8.290 nan 0.000 0.500 307 E N 1.318 121.528 120.200 0.017 0.000 2.104 307 E HA 0.387 4.737 4.350 -0.001 0.000 0.278 307 E C 1.233 177.845 176.600 0.019 0.000 1.127 307 E CA -0.265 56.148 56.400 0.021 0.000 0.897 307 E CB 0.046 29.763 29.700 0.029 0.000 1.043 307 E HN 0.244 nan 8.360 nan 0.000 0.410 308 N N 3.532 122.242 118.700 0.017 0.000 2.373 308 N HA 0.015 4.755 4.740 -0.001 0.000 0.181 308 N C 0.880 176.398 175.510 0.014 0.000 1.082 308 N CA 0.749 53.806 53.050 0.012 0.000 0.885 308 N CB 0.388 38.880 38.487 0.009 0.000 0.977 308 N HN 0.503 nan 8.380 nan 0.000 0.462 309 A N 0.853 123.686 122.820 0.023 0.000 2.066 309 A HA 0.069 4.388 4.320 -0.001 0.000 0.218 309 A C 1.086 178.691 177.584 0.034 0.000 1.157 309 A CA 0.318 52.374 52.037 0.031 0.000 0.670 309 A CB -0.266 18.758 19.000 0.041 0.000 0.804 309 A HN 0.149 nan 8.150 nan 0.000 0.453 310 I N 1.469 122.060 120.570 0.035 0.000 2.347 310 I HA 0.070 4.240 4.170 -0.001 0.000 0.294 310 I C 1.342 177.464 176.117 0.008 0.000 1.090 310 I CA 0.318 61.643 61.300 0.040 0.000 1.314 310 I CB 1.123 39.159 38.000 0.060 0.000 1.423 310 I HN 0.314 nan 8.210 nan 0.000 0.503 311 T N 0.797 115.338 114.554 -0.023 0.000 3.010 311 T HA 0.351 4.700 4.350 -0.001 0.000 0.257 311 T C 0.570 175.200 174.700 -0.116 0.000 1.020 311 T CA -0.141 61.914 62.100 -0.075 0.000 0.938 311 T CB 0.561 69.360 68.868 -0.116 0.000 1.049 311 T HN 0.599 nan 8.240 nan 0.000 0.522 312 G N 0.894 109.639 108.800 -0.091 0.000 2.690 312 G HA2 0.631 4.590 3.960 -0.001 0.000 0.293 312 G HA3 0.631 4.590 3.960 -0.001 0.000 0.293 312 G C -1.372 173.494 174.900 -0.057 0.000 1.399 312 G CA -0.353 44.678 45.100 -0.116 0.000 0.890 312 G HN 0.860 nan 8.290 nan 0.000 0.485 313 V N -1.642 118.197 119.914 -0.124 0.000 3.078 313 V HA 0.916 5.035 4.120 -0.001 0.000 0.311 313 V C -0.564 175.366 176.094 -0.272 0.000 1.138 313 V CA -1.198 60.974 62.300 -0.213 0.000 1.007 313 V CB 2.028 33.602 31.823 -0.415 0.000 1.045 313 V HN 1.023 nan 8.190 nan 0.000 0.432 314 M N 3.335 122.744 119.600 -0.317 0.000 2.327 314 M HA 0.746 5.226 4.480 -0.001 0.000 0.298 314 M C -2.207 173.918 176.300 -0.292 0.000 1.065 314 M CA -0.529 54.644 55.300 -0.213 0.000 0.916 314 M CB 1.901 34.486 32.600 -0.025 0.000 1.630 314 M HN 0.805 nan 8.290 nan 0.000 0.442 315 I N 3.430 123.865 120.570 -0.225 0.000 2.533 315 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 315 I C -0.731 175.335 176.117 -0.085 0.000 1.056 315 I CA -0.616 60.584 61.300 -0.167 0.000 1.057 315 I CB 2.361 40.250 38.000 -0.185 0.000 1.240 315 I HN 0.667 nan 8.210 nan 0.000 0.423 316 E N 4.360 124.521 120.200 -0.066 0.000 2.081 316 E HA 0.400 4.749 4.350 -0.001 0.000 0.281 316 E C -0.853 175.723 176.600 -0.039 0.000 0.986 316 E CA -0.204 56.145 56.400 -0.085 0.000 0.796 316 E CB 1.703 31.325 29.700 -0.129 0.000 1.085 316 E HN 0.463 nan 8.360 nan 0.000 0.398 317 S N 3.814 119.486 115.700 -0.046 0.000 2.540 317 S HA 0.491 4.961 4.470 -0.001 0.000 0.275 317 S C -1.142 173.408 174.600 -0.083 0.000 1.123 317 S CA -0.768 57.456 58.200 0.039 0.000 0.907 317 S CB 1.347 64.658 63.200 0.185 0.000 1.081 317 S HN 0.473 nan 8.310 nan 0.000 0.476 318 N N 2.158 120.881 118.700 0.039 0.000 2.902 318 N HA 0.510 5.250 4.740 -0.001 0.000 0.268 318 N C 1.117 176.807 175.510 0.300 0.000 1.450 318 N CA -0.689 52.325 53.050 -0.060 0.000 0.819 318 N CB 1.163 39.572 38.487 -0.130 0.000 1.540 318 N HN 0.618 nan 8.380 nan 0.000 0.545 319 I N 0.380 121.099 120.570 0.247 0.000 2.127 319 I HA -0.194 3.975 4.170 -0.001 0.000 0.241 319 I C 0.300 176.549 176.117 0.219 0.000 1.075 319 I CA 1.129 62.596 61.300 0.278 0.000 1.334 319 I CB -0.160 37.902 38.000 0.104 0.000 1.040 319 I HN 0.316 nan 8.210 nan 0.000 0.405 320 N N 1.024 119.787 118.700 0.104 0.000 2.335 320 N HA 0.186 4.925 4.740 -0.001 0.000 0.304 320 N C -0.641 174.877 175.510 0.012 0.000 1.135 320 N CA -0.468 52.629 53.050 0.078 0.000 0.817 320 N CB 1.456 39.977 38.487 0.056 0.000 1.294 320 N HN 0.206 nan 8.380 nan 0.000 0.497 321 E N 0.169 120.370 120.200 0.003 0.000 2.371 321 E HA 0.457 4.807 4.350 -0.001 0.000 0.257 321 E C 0.531 176.949 176.600 -0.304 0.000 1.134 321 E CA -0.384 55.948 56.400 -0.114 0.000 0.919 321 E CB 0.513 30.254 29.700 0.070 0.000 1.025 321 E HN 0.658 nan 8.360 nan 0.000 0.438 322 G N 1.445 109.777 108.800 -0.779 0.000 2.568 322 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.222 322 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.222 322 G C -0.778 173.849 174.900 -0.456 0.000 1.321 322 G CA -0.056 44.554 45.100 -0.816 0.000 0.893 322 G HN 1.167 nan 8.290 nan 0.000 0.569 323 N N -0.571 117.966 118.700 -0.272 0.000 3.204 323 N HA 0.671 5.411 4.740 -0.001 0.000 0.285 323 N C -0.693 174.750 175.510 -0.111 0.000 1.536 323 N CA 0.056 53.008 53.050 -0.164 0.000 0.832 323 N CB 1.106 39.515 38.487 -0.129 0.000 1.645 323 N HN 1.506 nan 8.380 nan 0.000 0.586 324 Q N -1.344 118.394 119.800 -0.104 0.000 2.418 324 Q HA 0.632 4.971 4.340 -0.001 0.000 0.282 324 Q C -0.783 175.155 176.000 -0.103 0.000 1.044 324 Q CA -1.319 54.429 55.803 -0.092 0.000 0.813 324 Q CB 1.655 30.336 28.738 -0.095 0.000 1.428 324 Q HN 0.729 nan 8.270 nan 0.000 0.402 325 G N 1.400 110.149 108.800 -0.084 0.000 2.507 325 G HA2 0.494 4.453 3.960 -0.001 0.000 0.271 325 G HA3 0.494 4.453 3.960 -0.001 0.000 0.271 325 G C -0.166 174.659 174.900 -0.125 0.000 1.189 325 G CA -0.784 44.266 45.100 -0.085 0.000 0.859 325 G HN 0.561 nan 8.290 nan 0.000 0.542 336 Y N 1.274 121.583 120.300 0.015 0.000 2.497 336 Y HA 0.257 4.806 4.550 -0.001 0.000 0.334 336 Y C 1.316 177.226 175.900 0.016 0.000 1.199 336 Y CA 2.144 60.252 58.100 0.013 0.000 1.425 336 Y CB 0.925 39.385 38.460 -0.001 0.000 1.291 336 Y HN 0.900 nan 8.280 nan 0.000 0.562 337 G N 3.307 111.719 108.800 -0.646 0.000 2.168 337 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.257 337 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.257 337 G C -0.822 173.977 174.900 -0.167 0.000 0.997 337 G CA 0.300 45.114 45.100 -0.477 0.000 0.708 337 G HN 0.752 nan 8.290 nan 0.000 0.520 338 V N 0.566 120.425 119.914 -0.091 0.000 2.487 338 V HA 0.659 4.778 4.120 -0.001 0.000 0.298 338 V C 0.916 177.004 176.094 -0.011 0.000 1.028 338 V CA -0.154 62.113 62.300 -0.054 0.000 0.860 338 V CB 1.708 33.504 31.823 -0.045 0.000 0.991 338 V HN 0.543 nan 8.190 nan 0.000 0.427 339 S N 3.988 119.657 115.700 -0.051 0.000 2.558 339 S HA 0.084 4.553 4.470 -0.001 0.000 0.293 339 S C 1.076 175.614 174.600 -0.103 0.000 1.292 339 S CA -0.007 58.173 58.200 -0.033 0.000 1.063 339 S CB 0.071 63.225 63.200 -0.077 0.000 0.831 339 S HN 0.711 nan 8.310 nan 0.000 0.499 340 I N 2.495 122.953 120.570 -0.186 0.000 3.812 340 I HA 0.203 4.372 4.170 -0.001 0.000 0.320 340 I C 0.864 176.918 176.117 -0.106 0.000 1.276 340 I CA -0.121 61.009 61.300 -0.283 0.000 1.164 340 I CB -0.504 37.105 38.000 -0.650 0.000 1.009 340 I HN 0.635 nan 8.210 nan 0.000 0.431 341 T N -2.363 112.193 114.554 0.003 0.000 1.744 341 T HA 0.313 4.662 4.350 -0.001 0.000 0.186 341 T C 0.111 174.829 174.700 0.030 0.000 0.723 341 T CA -0.341 61.805 62.100 0.076 0.000 1.264 341 T CB -0.218 68.755 68.868 0.176 0.000 3.334 341 T HN -0.006 nan 8.240 nan 0.000 0.421 342 D N 1.787 122.214 120.400 0.044 0.000 2.357 342 D HA 0.560 5.199 4.640 -0.001 0.000 0.242 342 D C 0.024 176.290 176.300 -0.057 0.000 1.153 342 D CA -0.060 53.949 54.000 0.015 0.000 0.918 342 D CB 0.791 41.615 40.800 0.039 0.000 1.181 342 D HN 0.798 nan 8.370 nan 0.000 0.435 343 A N 1.114 123.885 122.820 -0.080 0.000 2.440 343 A HA 0.360 4.679 4.320 -0.001 0.000 0.251 343 A C -0.061 177.382 177.584 -0.236 0.000 1.089 343 A CA -0.334 51.547 52.037 -0.260 0.000 0.779 343 A CB 0.132 18.941 19.000 -0.318 0.000 1.022 343 A HN 0.616 nan 8.150 nan 0.000 0.492 344 C N 2.034 121.126 119.300 -0.346 0.000 2.470 344 C HA 0.628 5.088 4.460 -0.001 0.000 0.341 344 C C 0.758 175.673 174.990 -0.125 0.000 1.190 344 C CA -0.684 58.232 59.018 -0.169 0.000 1.904 344 C CB 0.575 28.233 27.740 -0.136 0.000 2.354 344 C HN 0.846 nan 8.230 nan 0.000 0.509 345 I N 1.133 121.777 120.570 0.123 0.000 3.004 345 I HA 0.585 4.755 4.170 -0.001 0.000 0.287 345 I C 0.687 176.871 176.117 0.111 0.000 1.144 345 I CA 0.214 61.633 61.300 0.198 0.000 1.353 345 I CB 0.010 38.109 38.000 0.167 0.000 1.417 345 I HN 0.691 nan 8.210 nan 0.000 0.602 346 G N 2.018 110.896 108.800 0.130 0.000 2.535 346 G HA2 0.088 4.047 3.960 -0.001 0.000 0.303 346 G HA3 0.088 4.047 3.960 -0.001 0.000 0.303 346 G C 0.118 175.129 174.900 0.184 0.000 1.237 346 G CA -0.695 44.497 45.100 0.153 0.000 0.986 346 G HN 1.054 nan 8.290 nan 0.000 0.494 347 W N 0.059 121.417 121.300 0.096 0.000 2.355 347 W HA -0.122 4.537 4.660 -0.001 0.000 0.309 347 W C 1.897 178.441 176.519 0.041 0.000 1.206 347 W CA 1.816 59.206 57.345 0.076 0.000 1.284 347 W CB 0.115 29.602 29.460 0.045 0.000 1.145 347 W HN 0.719 nan 8.180 nan 0.000 0.502 348 E N 0.001 120.152 120.200 -0.081 0.000 2.051 348 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 348 E C 2.128 178.599 176.600 -0.216 0.000 0.991 348 E CA 2.769 59.072 56.400 -0.162 0.000 0.799 348 E CB -0.931 28.777 29.700 0.013 0.000 0.748 348 E HN 0.059 nan 8.360 nan 0.000 0.449 349 T N 0.259 114.741 114.554 -0.120 0.000 2.720 349 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 349 T C 1.918 176.512 174.700 -0.176 0.000 1.037 349 T CA 1.770 63.810 62.100 -0.100 0.000 1.144 349 T CB -0.583 68.277 68.868 -0.015 0.000 0.864 349 T HN 0.215 nan 8.240 nan 0.000 0.444 350 T N 2.135 116.527 114.554 -0.270 0.000 2.684 350 T HA -0.126 4.223 4.350 -0.001 0.000 0.267 350 T C 1.941 176.348 174.700 -0.487 0.000 1.036 350 T CA 1.384 63.270 62.100 -0.357 0.000 1.148 350 T CB -0.348 68.258 68.868 -0.438 0.000 0.863 350 T HN 0.564 nan 8.240 nan 0.000 0.436 351 E N 0.664 120.424 120.200 -0.733 0.000 2.070 351 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 351 E C 2.119 178.564 176.600 -0.259 0.000 1.004 351 E CA 1.475 57.570 56.400 -0.509 0.000 0.805 351 E CB -0.203 29.236 29.700 -0.435 0.000 0.744 351 E HN 0.431 nan 8.360 nan 0.000 0.451 352 D N 0.088 120.361 120.400 -0.211 0.000 2.117 352 D HA -0.117 4.522 4.640 -0.001 0.000 0.198 352 D C 1.938 178.183 176.300 -0.093 0.000 0.982 352 D CA 0.665 54.592 54.000 -0.121 0.000 0.828 352 D CB 0.105 40.848 40.800 -0.095 0.000 0.967 352 D HN -0.056 nan 8.370 nan 0.000 0.464 353 V N 0.415 120.272 119.914 -0.095 0.000 2.295 353 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 353 V C 2.599 178.673 176.094 -0.033 0.000 1.049 353 V CA 1.337 63.615 62.300 -0.037 0.000 1.024 353 V CB -0.421 31.404 31.823 0.002 0.000 0.648 353 V HN 0.319 nan 8.190 nan 0.000 0.447 354 L N -0.917 120.256 121.223 -0.083 0.000 2.156 354 L HA -0.083 4.257 4.340 -0.001 0.000 0.208 354 L C 2.717 179.554 176.870 -0.055 0.000 1.095 354 L CA 1.240 56.037 54.840 -0.071 0.000 0.770 354 L CB -0.486 41.510 42.059 -0.105 0.000 0.914 354 L HN 0.220 nan 8.230 nan 0.000 0.439 355 R N 0.146 120.606 120.500 -0.067 0.000 2.115 355 R HA -0.146 4.193 4.340 -0.001 0.000 0.230 355 R C 2.222 178.503 176.300 -0.031 0.000 1.111 355 R CA 1.129 57.201 56.100 -0.046 0.000 0.976 355 R CB -0.109 30.160 30.300 -0.051 0.000 0.870 355 R HN 0.304 nan 8.270 nan 0.000 0.445 356 K N 0.556 120.938 120.400 -0.030 0.000 2.103 356 K HA -0.038 4.282 4.320 -0.001 0.000 0.204 356 K C 2.065 178.662 176.600 -0.005 0.000 1.052 356 K CA 0.715 56.991 56.287 -0.018 0.000 0.945 356 K CB -0.049 32.438 32.500 -0.020 0.000 0.722 356 K HN 0.130 nan 8.250 nan 0.000 0.443 357 L N 0.671 121.896 121.223 0.003 0.000 2.017 357 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 357 L C 2.376 179.247 176.870 0.001 0.000 1.073 357 L CA 1.438 56.288 54.840 0.017 0.000 0.745 357 L CB -0.479 41.595 42.059 0.025 0.000 0.894 357 L HN 0.210 nan 8.230 nan 0.000 0.432 358 A N -0.143 122.671 122.820 -0.011 0.000 1.892 358 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 358 A C 2.447 180.025 177.584 -0.009 0.000 1.188 358 A CA 1.982 54.011 52.037 -0.013 0.000 0.631 358 A CB -0.865 18.125 19.000 -0.018 0.000 0.822 358 A HN 0.570 nan 8.150 nan 0.000 0.447 359 A N -0.181 122.633 122.820 -0.009 0.000 1.883 359 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 359 A C 2.545 180.127 177.584 -0.004 0.000 1.186 359 A CA 2.417 54.450 52.037 -0.007 0.000 0.624 359 A CB -1.154 17.841 19.000 -0.009 0.000 0.822 359 A HN 1.194 nan 8.150 nan 0.000 0.444 360 A N -0.654 122.166 122.820 -0.001 0.000 1.908 360 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 360 A C 2.237 179.823 177.584 0.003 0.000 1.181 360 A CA 1.881 53.920 52.037 0.004 0.000 0.627 360 A CB -0.990 18.017 19.000 0.012 0.000 0.818 360 A HN 0.429 nan 8.150 nan 0.000 0.445 361 V N 0.025 119.939 119.914 0.000 0.000 2.332 361 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 361 V C 2.668 178.759 176.094 -0.004 0.000 1.055 361 V CA 2.320 64.618 62.300 -0.003 0.000 1.038 361 V CB -0.808 31.010 31.823 -0.009 0.000 0.651 361 V HN 0.545 nan 8.190 nan 0.000 0.450 362 R N -0.375 120.122 120.500 -0.005 0.000 2.073 362 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 362 R C 2.428 178.727 176.300 -0.003 0.000 1.134 362 R CA 1.695 57.792 56.100 -0.005 0.000 0.952 362 R CB -0.393 29.904 30.300 -0.005 0.000 0.850 362 R HN 0.613 nan 8.270 nan 0.000 0.433 363 Q N 0.174 119.972 119.800 -0.002 0.000 2.061 363 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 363 Q C 2.204 178.205 176.000 0.001 0.000 0.984 363 Q CA 1.567 57.370 55.803 -0.001 0.000 0.846 363 Q CB -0.241 28.497 28.738 -0.000 0.000 0.902 363 Q HN 0.255 nan 8.270 nan 0.000 0.421 364 R N 0.851 121.352 120.500 0.002 0.000 2.117 364 R HA -0.154 4.185 4.340 -0.001 0.000 0.243 364 R C 2.200 178.501 176.300 0.001 0.000 1.143 364 R CA 1.370 57.472 56.100 0.002 0.000 0.968 364 R CB 0.037 30.339 30.300 0.003 0.000 0.863 364 R HN 0.156 nan 8.270 nan 0.000 0.444 365 R N 0.023 120.522 120.500 -0.001 0.000 2.096 365 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 365 R C 2.098 178.397 176.300 -0.001 0.000 1.127 365 R CA 1.216 57.315 56.100 -0.002 0.000 0.968 365 R CB -0.203 30.095 30.300 -0.003 0.000 0.861 365 R HN 0.276 nan 8.270 nan 0.000 0.440 366 E N 0.461 120.660 120.200 -0.001 0.000 2.077 366 E HA -0.122 4.228 4.350 -0.001 0.000 0.193 366 E C 2.155 178.755 176.600 0.001 0.000 0.989 366 E CA 0.917 57.317 56.400 -0.000 0.000 0.800 366 E CB -0.224 29.475 29.700 -0.001 0.000 0.746 366 E HN 0.082 nan 8.360 nan 0.000 0.452 367 V N 2.310 122.225 119.914 0.001 0.000 2.343 367 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 367 V C 1.761 177.856 176.094 0.002 0.000 1.051 367 V CA 1.657 63.959 62.300 0.002 0.000 1.036 367 V CB -0.471 31.354 31.823 0.003 0.000 0.654 367 V HN 0.204 nan 8.190 nan 0.000 0.451 368 N N -0.272 118.429 118.700 0.002 0.000 2.494 368 N HA -0.009 4.730 4.740 -0.001 0.000 0.182 368 N C 0.857 176.368 175.510 0.002 0.000 1.076 368 N CA 0.499 53.550 53.050 0.002 0.000 0.908 368 N CB -0.028 38.460 38.487 0.002 0.000 0.967 368 N HN 0.575 nan 8.380 nan 0.000 0.449 369 K N 0.000 120.401 120.400 0.001 0.000 2.780 369 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 369 K CA 0.000 56.288 56.287 0.001 0.000 0.838 369 K CB 0.000 32.500 32.500 0.001 0.000 1.064 369 K HN 0.000 nan 8.250 nan 0.000 0.543