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 1c41_1_I DATA FIRST_RESID 5 DATA SEQUENCE GPTPQQHDGS ALRIGIVHAR WNETIIEPLL AGTKAKLLAC GVKESNIVVQ DATA SEQUENCE SVPGSWELPI AVQRLYSASQ LQXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXSTGPFDAL IAIGVLIKGE TMHFEYIADS VSHGLMRVQL DTGVPVIFGV DATA SEQUENCE LTVLTDDQAK ARAGVIEGSH NHGEDWGLAA VEMGVRRRDW AAGKT 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.901 174.900 0.001 0.000 0.946 5 G CA 0.000 45.101 45.100 0.001 0.000 0.502 6 P HA 0.757 nan 4.420 nan 0.000 0.284 6 P C -0.537 176.761 177.300 -0.004 0.000 1.287 6 P CA -0.501 62.603 63.100 0.006 0.000 0.824 6 P CB 1.438 33.149 31.700 0.019 0.000 1.180 7 T N -1.189 113.370 114.554 0.009 0.000 2.758 7 T HA 0.446 4.796 4.350 0.000 0.000 0.285 7 T C -1.832 172.877 174.700 0.016 0.000 0.981 7 T CA -1.314 60.789 62.100 0.007 0.000 0.965 7 T CB 0.476 69.352 68.868 0.013 0.000 0.927 7 T HN 0.377 nan 8.240 nan 0.000 0.448 8 P HA 0.236 nan 4.420 nan 0.000 0.269 8 P C -0.962 176.359 177.300 0.036 0.000 1.209 8 P CA -0.311 62.797 63.100 0.014 0.000 0.776 8 P CB 0.670 32.366 31.700 -0.008 0.000 0.876 9 Q N 0.924 120.765 119.800 0.067 0.000 2.331 9 Q HA 0.202 4.542 4.340 0.000 0.000 0.249 9 Q C -1.182 174.924 176.000 0.176 0.000 0.913 9 Q CA -0.393 55.476 55.803 0.111 0.000 0.874 9 Q CB 2.461 31.316 28.738 0.196 0.000 1.384 9 Q HN 0.506 nan 8.270 nan 0.000 0.427 10 Q N 2.940 122.801 119.800 0.102 0.000 2.307 10 Q HA 0.369 4.709 4.340 0.000 0.000 0.262 10 Q C -1.069 174.981 176.000 0.084 0.000 0.961 10 Q CA -0.260 55.613 55.803 0.116 0.000 0.882 10 Q CB 1.088 29.851 28.738 0.042 0.000 1.264 10 Q HN 0.599 nan 8.270 nan 0.000 0.446 11 H N 1.756 120.823 119.070 -0.004 0.000 2.693 11 H HA 0.086 4.642 4.556 0.000 0.000 0.348 11 H C 0.032 175.357 175.328 -0.006 0.000 1.222 11 H CA -1.027 55.015 56.048 -0.011 0.000 1.270 11 H CB 1.754 31.504 29.762 -0.019 0.000 1.798 11 H HN 0.768 nan 8.280 nan 0.000 0.592 12 D N 1.290 121.754 120.400 0.107 0.000 2.119 12 D HA -0.108 4.532 4.640 0.000 0.000 0.199 12 D C 1.046 177.384 176.300 0.063 0.000 0.987 12 D CA 1.854 55.888 54.000 0.057 0.000 0.858 12 D CB -0.557 40.264 40.800 0.035 0.000 1.008 12 D HN 0.988 nan 8.370 nan 0.000 0.450 13 G N -0.195 108.641 108.800 0.060 0.000 2.395 13 G HA2 -0.265 3.695 3.960 0.000 0.000 0.300 13 G HA3 -0.265 3.695 3.960 0.000 0.000 0.300 13 G C 0.771 175.697 174.900 0.044 0.000 0.998 13 G CA 1.323 46.452 45.100 0.049 0.000 1.046 13 G HN 0.516 nan 8.290 nan 0.000 0.513 14 S N -2.367 113.355 115.700 0.037 0.000 2.502 14 S HA 0.545 5.015 4.470 0.000 0.000 0.215 14 S C 1.854 176.472 174.600 0.030 0.000 1.009 14 S CA 1.004 59.223 58.200 0.032 0.000 0.908 14 S CB 0.777 63.992 63.200 0.025 0.000 0.801 14 S HN 1.585 nan 8.310 nan 0.000 0.505 15 A N 0.744 123.581 122.820 0.029 0.000 2.423 15 A HA 0.618 4.938 4.320 0.000 0.000 0.246 15 A C 0.086 177.690 177.584 0.034 0.000 1.278 15 A CA -0.303 51.750 52.037 0.026 0.000 0.903 15 A CB -0.168 18.843 19.000 0.019 0.000 0.997 15 A HN 0.387 nan 8.150 nan 0.000 0.510 16 L N -0.048 121.203 121.223 0.046 0.000 2.379 16 L HA 0.489 4.829 4.340 0.000 0.000 0.269 16 L C 0.616 177.539 176.870 0.088 0.000 1.084 16 L CA -0.021 54.858 54.840 0.065 0.000 0.802 16 L CB 1.039 43.137 42.059 0.065 0.000 1.175 16 L HN 0.320 nan 8.230 nan 0.000 0.448 17 R N 3.323 123.900 120.500 0.128 0.000 2.435 17 R HA 0.544 4.884 4.340 0.000 0.000 0.308 17 R C -1.423 175.096 176.300 0.365 0.000 0.975 17 R CA -0.599 55.618 56.100 0.194 0.000 0.867 17 R CB 0.775 31.133 30.300 0.096 0.000 1.171 17 R HN 0.424 nan 8.270 nan 0.000 0.470 18 I N 3.010 123.767 120.570 0.310 0.000 2.412 18 I HA 0.416 4.586 4.170 0.000 0.000 0.296 18 I C 0.712 176.851 176.117 0.037 0.000 0.987 18 I CA -0.692 60.728 61.300 0.201 0.000 1.180 18 I CB 1.506 39.563 38.000 0.096 0.000 1.340 18 I HN 0.706 nan 8.210 nan 0.000 0.455 19 G N 6.555 115.110 108.800 -0.408 0.000 2.416 19 G HA2 0.747 4.707 3.960 0.000 0.000 0.324 19 G HA3 0.747 4.707 3.960 0.000 0.000 0.324 19 G C -0.811 173.871 174.900 -0.363 0.000 1.194 19 G CA -0.373 44.221 45.100 -0.844 0.000 0.922 19 G HN 0.463 nan 8.290 nan 0.000 0.467 20 I N 1.748 122.198 120.570 -0.200 0.000 2.465 20 I HA 0.397 4.567 4.170 0.000 0.000 0.291 20 I C -0.713 175.385 176.117 -0.031 0.000 1.014 20 I CA -1.072 60.186 61.300 -0.071 0.000 1.093 20 I CB 2.544 40.555 38.000 0.019 0.000 1.267 20 I HN 0.078 nan 8.210 nan 0.000 0.431 21 V N 5.432 125.331 119.914 -0.023 0.000 2.483 21 V HA 0.423 4.543 4.120 0.000 0.000 0.297 21 V C -0.539 175.570 176.094 0.025 0.000 1.027 21 V CA -0.604 61.679 62.300 -0.029 0.000 0.855 21 V CB 1.562 33.345 31.823 -0.067 0.000 0.995 21 V HN 0.745 nan 8.190 nan 0.000 0.424 22 H N 3.159 122.226 119.070 -0.004 0.000 2.622 22 H HA 0.880 5.436 4.556 0.000 0.000 0.363 22 H C -0.287 175.063 175.328 0.038 0.000 1.151 22 H CA -0.626 55.429 56.048 0.012 0.000 1.184 22 H CB 2.163 31.945 29.762 0.034 0.000 1.643 22 H HN 0.664 nan 8.280 nan 0.000 0.531 23 A N 1.992 124.871 122.820 0.099 0.000 2.259 23 A HA 0.370 4.690 4.320 0.000 0.000 0.278 23 A C 0.899 178.607 177.584 0.207 0.000 1.107 23 A CA -0.702 51.396 52.037 0.103 0.000 0.828 23 A CB 0.570 19.656 19.000 0.143 0.000 1.111 23 A HN 0.876 nan 8.150 nan 0.000 0.498 24 R N -1.455 119.178 120.500 0.223 0.000 2.437 24 R HA 0.072 4.412 4.340 0.000 0.000 0.257 24 R C -1.044 175.384 176.300 0.214 0.000 0.927 24 R CA -0.279 55.946 56.100 0.208 0.000 1.078 24 R CB 0.324 30.691 30.300 0.111 0.000 1.161 24 R HN 0.731 nan 8.270 nan 0.000 0.529 25 W N 2.372 123.720 121.300 0.080 0.000 2.216 25 W HA 0.126 4.787 4.660 0.000 0.000 0.326 25 W C 0.417 176.978 176.519 0.070 0.000 1.319 25 W CA 0.390 57.780 57.345 0.074 0.000 1.213 25 W CB 0.441 29.952 29.460 0.085 0.000 1.171 25 W HN 0.139 nan 8.180 nan 0.000 0.557 26 N N 2.198 121.038 118.700 0.233 0.000 2.746 26 N HA -0.218 4.522 4.740 0.000 0.000 0.250 26 N C 0.707 176.285 175.510 0.114 0.000 1.055 26 N CA 1.029 54.175 53.050 0.161 0.000 0.699 26 N CB -0.934 37.671 38.487 0.197 0.000 0.919 26 N HN 0.687 nan 8.380 nan 0.000 0.548 27 E N -0.233 120.015 120.200 0.080 0.000 2.118 27 E HA -0.188 4.163 4.350 0.000 0.000 0.195 27 E C 1.858 178.481 176.600 0.038 0.000 0.992 27 E CA 2.053 58.493 56.400 0.066 0.000 0.804 27 E CB -0.109 29.619 29.700 0.046 0.000 0.741 27 E HN 0.751 nan 8.360 nan 0.000 0.458 28 T N -0.808 113.763 114.554 0.028 0.000 3.025 28 T HA -0.074 4.276 4.350 0.000 0.000 0.270 28 T C 1.686 176.393 174.700 0.013 0.000 1.126 28 T CA 0.594 62.702 62.100 0.013 0.000 1.105 28 T CB 0.005 68.878 68.868 0.009 0.000 0.884 28 T HN 0.002 nan 8.240 nan 0.000 0.522 29 I N -0.102 120.486 120.570 0.029 0.000 3.445 29 I HA 0.220 4.390 4.170 0.000 0.000 0.288 29 I C 2.297 178.431 176.117 0.028 0.000 1.198 29 I CA -0.072 61.243 61.300 0.025 0.000 1.417 29 I CB -0.603 37.423 38.000 0.044 0.000 1.205 29 I HN 0.181 nan 8.210 nan 0.000 0.448 30 I N 1.119 121.718 120.570 0.050 0.000 2.179 30 I HA -0.232 3.938 4.170 0.000 0.000 0.242 30 I C 2.575 178.671 176.117 -0.034 0.000 1.088 30 I CA 1.416 62.742 61.300 0.044 0.000 1.357 30 I CB -0.866 37.189 38.000 0.091 0.000 1.051 30 I HN 0.257 nan 8.210 nan 0.000 0.409 31 E N 0.923 121.097 120.200 -0.044 0.000 2.038 31 E HA -0.193 4.157 4.350 0.000 0.000 0.195 31 E C -0.178 176.385 176.600 -0.062 0.000 1.000 31 E CA 1.759 58.116 56.400 -0.071 0.000 0.803 31 E CB -1.360 28.315 29.700 -0.042 0.000 0.750 31 E HN 0.272 nan 8.360 nan 0.000 0.448 32 P HA -0.134 nan 4.420 nan 0.000 0.216 32 P C 1.719 178.972 177.300 -0.077 0.000 1.153 32 P CA 1.130 64.197 63.100 -0.055 0.000 0.858 32 P CB -0.111 31.559 31.700 -0.050 0.000 0.789 33 L N -1.589 119.593 121.223 -0.068 0.000 1.976 33 L HA -0.172 4.168 4.340 0.000 0.000 0.209 33 L C 2.392 179.235 176.870 -0.046 0.000 1.071 33 L CA 1.143 55.934 54.840 -0.082 0.000 0.746 33 L CB -1.240 40.843 42.059 0.039 0.000 0.890 33 L HN -0.011 nan 8.230 nan 0.000 0.432 34 L N 0.360 121.563 121.223 -0.034 0.000 2.043 34 L HA -0.221 4.119 4.340 0.000 0.000 0.212 34 L C 2.615 179.457 176.870 -0.045 0.000 1.075 34 L CA 2.113 56.922 54.840 -0.052 0.000 0.752 34 L CB -0.868 41.075 42.059 -0.194 0.000 0.891 34 L HN 0.204 nan 8.230 nan 0.000 0.432 35 A N -0.552 122.233 122.820 -0.059 0.000 1.865 35 A HA -0.138 4.182 4.320 0.000 0.000 0.217 35 A C 2.380 179.940 177.584 -0.041 0.000 1.191 35 A CA 1.902 53.912 52.037 -0.045 0.000 0.623 35 A CB -1.675 17.298 19.000 -0.045 0.000 0.826 35 A HN 0.541 nan 8.150 nan 0.000 0.444 36 G N -1.567 107.194 108.800 -0.065 0.000 2.418 36 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 36 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 36 G C 1.735 176.601 174.900 -0.058 0.000 1.158 36 G CA 1.987 47.041 45.100 -0.077 0.000 0.771 36 G HN 0.610 nan 8.290 nan 0.000 0.545 37 T N -0.356 114.175 114.554 -0.039 0.000 2.777 37 T HA -0.071 4.279 4.350 0.000 0.000 0.266 37 T C 2.241 176.961 174.700 0.033 0.000 1.040 37 T CA 1.976 64.089 62.100 0.023 0.000 1.141 37 T CB -0.263 68.682 68.868 0.129 0.000 0.868 37 T HN 0.352 nan 8.240 nan 0.000 0.444 38 K N 0.221 120.634 120.400 0.022 0.000 2.057 38 K HA 0.007 4.327 4.320 0.000 0.000 0.207 38 K C 2.523 179.134 176.600 0.019 0.000 1.049 38 K CA 1.130 57.432 56.287 0.024 0.000 0.931 38 K CB -0.589 31.920 32.500 0.015 0.000 0.714 38 K HN 0.417 nan 8.250 nan 0.000 0.440 39 A N 2.003 124.827 122.820 0.006 0.000 1.849 39 A HA -0.227 4.093 4.320 0.000 0.000 0.217 39 A C 1.974 179.565 177.584 0.012 0.000 1.202 39 A CA 1.899 53.938 52.037 0.004 0.000 0.629 39 A CB -0.601 18.395 19.000 -0.007 0.000 0.834 39 A HN 0.199 nan 8.150 nan 0.000 0.447 40 K N -0.384 120.022 120.400 0.010 0.000 2.218 40 K HA -0.084 4.236 4.320 0.000 0.000 0.205 40 K C 1.911 178.530 176.600 0.032 0.000 1.046 40 K CA 0.986 57.285 56.287 0.020 0.000 0.933 40 K CB -0.622 31.889 32.500 0.018 0.000 0.728 40 K HN 0.595 nan 8.250 nan 0.000 0.454 41 L N 0.298 121.542 121.223 0.036 0.000 1.976 41 L HA -0.202 4.138 4.340 0.000 0.000 0.209 41 L C 2.415 179.309 176.870 0.039 0.000 1.071 41 L CA 1.140 56.006 54.840 0.044 0.000 0.746 41 L CB -0.524 41.564 42.059 0.049 0.000 0.890 41 L HN 0.113 nan 8.230 nan 0.000 0.432 42 L N -0.300 120.943 121.223 0.033 0.000 2.012 42 L HA -0.231 4.109 4.340 0.000 0.000 0.210 42 L C 2.842 179.728 176.870 0.026 0.000 1.073 42 L CA 1.291 56.148 54.840 0.029 0.000 0.748 42 L CB -0.915 41.158 42.059 0.024 0.000 0.891 42 L HN 0.266 nan 8.230 nan 0.000 0.431 43 A N -1.175 121.658 122.820 0.023 0.000 2.093 43 A HA -0.251 4.069 4.320 0.000 0.000 0.222 43 A C 2.126 179.725 177.584 0.025 0.000 1.162 43 A CA 1.976 54.025 52.037 0.020 0.000 0.655 43 A CB -1.037 17.974 19.000 0.018 0.000 0.805 43 A HN 0.617 nan 8.150 nan 0.000 0.461 44 C N -1.725 117.594 119.300 0.033 0.000 2.754 44 C HA 0.498 4.958 4.460 0.000 0.000 0.276 44 C C 1.926 176.939 174.990 0.038 0.000 1.264 44 C CA 0.208 59.250 59.018 0.040 0.000 1.700 44 C CB -0.947 26.825 27.740 0.054 0.000 1.885 44 C HN 1.085 nan 8.230 nan 0.000 0.607 45 G N 0.461 109.280 108.800 0.032 0.000 2.176 45 G HA2 -0.214 3.746 3.960 0.000 0.000 0.232 45 G HA3 -0.214 3.746 3.960 0.000 0.000 0.232 45 G C 0.101 175.021 174.900 0.034 0.000 0.986 45 G CA 0.189 45.307 45.100 0.029 0.000 0.643 45 G HN 0.355 nan 8.290 nan 0.000 0.522 46 V N 1.719 121.657 119.914 0.040 0.000 2.529 46 V HA 0.205 4.325 4.120 0.000 0.000 0.292 46 V C 1.132 177.252 176.094 0.043 0.000 1.028 46 V CA 0.194 62.522 62.300 0.047 0.000 1.074 46 V CB 1.009 32.865 31.823 0.055 0.000 0.958 46 V HN 0.343 nan 8.190 nan 0.000 0.481 47 K N 3.488 123.914 120.400 0.043 0.000 2.412 47 K HA 0.035 4.355 4.320 0.000 0.000 0.281 47 K C 1.194 177.820 176.600 0.044 0.000 1.027 47 K CA -0.052 56.257 56.287 0.038 0.000 0.989 47 K CB 0.784 33.304 32.500 0.033 0.000 0.935 47 K HN 0.746 nan 8.250 nan 0.000 0.475 48 E N 2.488 122.711 120.200 0.038 0.000 2.136 48 E HA -0.282 4.068 4.350 0.000 0.000 0.202 48 E C 1.466 178.095 176.600 0.049 0.000 1.019 48 E CA 2.473 58.897 56.400 0.041 0.000 0.819 48 E CB -0.070 29.650 29.700 0.032 0.000 0.739 48 E HN 0.608 nan 8.360 nan 0.000 0.458 49 S N -0.875 114.852 115.700 0.044 0.000 2.515 49 S HA -0.009 4.461 4.470 0.000 0.000 0.231 49 S C 1.186 175.823 174.600 0.063 0.000 0.987 49 S CA 0.639 58.868 58.200 0.048 0.000 0.936 49 S CB -0.171 63.049 63.200 0.034 0.000 0.766 49 S HN 0.232 nan 8.310 nan 0.000 0.528 50 N N 1.098 119.840 118.700 0.070 0.000 2.268 50 N HA 0.349 5.090 4.740 0.000 0.000 0.204 50 N C -0.585 175.014 175.510 0.147 0.000 1.124 50 N CA 0.129 53.236 53.050 0.095 0.000 0.838 50 N CB 0.287 38.820 38.487 0.078 0.000 0.994 50 N HN 0.521 nan 8.380 nan 0.000 0.489 51 I N 1.325 121.971 120.570 0.126 0.000 2.359 51 I HA 0.224 4.394 4.170 0.000 0.000 0.284 51 I C -0.369 175.828 176.117 0.133 0.000 1.018 51 I CA -0.653 60.723 61.300 0.126 0.000 1.173 51 I CB 1.582 39.632 38.000 0.083 0.000 1.326 51 I HN -0.362 nan 8.210 nan 0.000 0.462 52 V N 7.436 127.453 119.914 0.173 0.000 2.509 52 V HA 0.391 4.511 4.120 0.000 0.000 0.284 52 V C 0.030 176.158 176.094 0.056 0.000 1.047 52 V CA -0.486 61.904 62.300 0.150 0.000 0.952 52 V CB 2.022 34.015 31.823 0.283 0.000 0.988 52 V HN 0.398 nan 8.190 nan 0.000 0.469 53 V N 5.530 125.486 119.914 0.070 0.000 2.462 53 V HA 0.430 4.550 4.120 0.000 0.000 0.288 53 V C -0.394 175.750 176.094 0.085 0.000 1.020 53 V CA -0.589 61.759 62.300 0.080 0.000 0.857 53 V CB 1.431 33.318 31.823 0.108 0.000 1.013 53 V HN 0.967 nan 8.190 nan 0.000 0.431 54 Q N 2.179 122.004 119.800 0.041 0.000 2.359 54 Q HA 0.835 5.175 4.340 0.000 0.000 0.275 54 Q C -0.367 175.548 176.000 -0.141 0.000 1.082 54 Q CA -0.774 55.023 55.803 -0.010 0.000 0.849 54 Q CB 2.756 31.488 28.738 -0.011 0.000 1.377 54 Q HN 0.795 nan 8.270 nan 0.000 0.452 55 S N -0.693 114.875 115.700 -0.220 0.000 2.715 55 S HA 0.884 5.354 4.470 0.000 0.000 0.307 55 S C -0.445 174.036 174.600 -0.199 0.000 1.119 55 S CA -0.659 57.272 58.200 -0.448 0.000 0.937 55 S CB 1.584 64.423 63.200 -0.601 0.000 1.150 55 S HN 0.601 nan 8.310 nan 0.000 0.521 56 V N -3.216 116.600 119.914 -0.162 0.000 3.188 56 V HA 0.652 4.772 4.120 0.000 0.000 0.305 56 V C -2.369 173.747 176.094 0.037 0.000 1.232 56 V CA -2.095 60.186 62.300 -0.031 0.000 1.043 56 V CB 1.195 33.016 31.823 -0.005 0.000 1.068 56 V HN 0.685 nan 8.190 nan 0.000 0.439 57 P HA 0.080 nan 4.420 nan 0.000 0.212 57 P C 0.666 178.180 177.300 0.357 0.000 1.180 57 P CA 2.031 65.248 63.100 0.194 0.000 0.906 57 P CB 0.167 31.982 31.700 0.192 0.000 0.782 58 G N -1.646 107.336 108.800 0.303 0.000 2.788 58 G HA2 0.344 4.305 3.960 0.000 0.000 0.293 58 G HA3 0.344 4.305 3.960 0.000 0.000 0.293 58 G C 0.797 175.770 174.900 0.121 0.000 1.305 58 G CA -0.157 45.084 45.100 0.234 0.000 1.005 58 G HN -0.057 nan 8.290 nan 0.000 0.496 59 S N -0.716 115.006 115.700 0.037 0.000 2.399 59 S HA -0.113 4.357 4.470 0.000 0.000 0.231 59 S C 1.582 176.208 174.600 0.044 0.000 1.022 59 S CA 0.937 59.145 58.200 0.014 0.000 0.983 59 S CB -0.269 62.910 63.200 -0.036 0.000 0.803 59 S HN 0.611 nan 8.310 nan 0.000 0.480 60 W N 2.419 123.673 121.300 -0.078 0.000 2.350 60 W HA -0.161 4.499 4.660 0.000 0.000 0.289 60 W C 1.112 177.616 176.519 -0.026 0.000 1.215 60 W CA 1.448 58.760 57.345 -0.056 0.000 1.236 60 W CB -0.146 29.283 29.460 -0.051 0.000 1.130 60 W HN 0.305 nan 8.180 nan 0.000 0.541 61 E N 0.265 120.535 120.200 0.116 0.000 2.358 61 E HA -0.124 4.226 4.350 0.000 0.000 0.195 61 E C 1.934 178.502 176.600 -0.053 0.000 1.010 61 E CA 0.424 56.849 56.400 0.041 0.000 0.856 61 E CB -0.677 29.083 29.700 0.100 0.000 0.795 61 E HN 0.062 nan 8.360 nan 0.000 0.504 62 L N 1.345 122.527 121.223 -0.069 0.000 1.963 62 L HA -0.182 4.158 4.340 0.000 0.000 0.220 62 L C -0.734 176.069 176.870 -0.112 0.000 1.076 62 L CA 2.238 57.026 54.840 -0.087 0.000 0.772 62 L CB -1.626 40.377 42.059 -0.093 0.000 0.892 62 L HN 0.190 nan 8.230 nan 0.000 0.435 63 P HA -0.205 nan 4.420 nan 0.000 0.215 63 P C 2.036 179.262 177.300 -0.123 0.000 1.157 63 P CA 1.523 64.531 63.100 -0.153 0.000 0.868 63 P CB -0.093 31.479 31.700 -0.214 0.000 0.788 64 I N 0.464 120.948 120.570 -0.144 0.000 2.226 64 I HA -0.181 3.989 4.170 0.000 0.000 0.245 64 I C 2.343 178.438 176.117 -0.037 0.000 1.100 64 I CA 1.435 62.687 61.300 -0.081 0.000 1.374 64 I CB -1.202 36.757 38.000 -0.068 0.000 1.057 64 I HN -0.121 nan 8.210 nan 0.000 0.413 65 A N -0.398 122.399 122.820 -0.039 0.000 1.902 65 A HA -0.136 4.184 4.320 0.000 0.000 0.217 65 A C 2.370 179.945 177.584 -0.016 0.000 1.181 65 A CA 2.091 54.116 52.037 -0.020 0.000 0.623 65 A CB -1.240 17.743 19.000 -0.029 0.000 0.818 65 A HN 0.322 nan 8.150 nan 0.000 0.443 66 V N 0.107 120.000 119.914 -0.036 0.000 2.358 66 V HA -0.296 3.824 4.120 0.000 0.000 0.246 66 V C 2.715 178.825 176.094 0.027 0.000 1.047 66 V CA 2.208 64.490 62.300 -0.030 0.000 1.035 66 V CB -0.792 30.995 31.823 -0.061 0.000 0.658 66 V HN 0.749 nan 8.190 nan 0.000 0.452 67 Q N -0.201 119.610 119.800 0.018 0.000 2.096 67 Q HA -0.237 4.103 4.340 0.000 0.000 0.204 67 Q C 2.490 178.559 176.000 0.114 0.000 0.982 67 Q CA 1.529 57.369 55.803 0.061 0.000 0.850 67 Q CB 0.006 28.755 28.738 0.019 0.000 0.901 67 Q HN 0.451 nan 8.270 nan 0.000 0.422 68 R N 0.331 120.875 120.500 0.073 0.000 2.093 68 R HA -0.014 4.326 4.340 0.000 0.000 0.224 68 R C 2.331 178.691 176.300 0.101 0.000 1.101 68 R CA 0.420 56.565 56.100 0.074 0.000 0.979 68 R CB -0.872 29.455 30.300 0.045 0.000 0.877 68 R HN 0.384 nan 8.270 nan 0.000 0.441 69 L N 0.039 121.328 121.223 0.109 0.000 1.989 69 L HA -0.255 4.086 4.340 0.000 0.000 0.211 69 L C 2.392 179.437 176.870 0.292 0.000 1.071 69 L CA 1.772 56.704 54.840 0.153 0.000 0.749 69 L CB -0.498 41.596 42.059 0.058 0.000 0.890 69 L HN 0.106 nan 8.230 nan 0.000 0.431 70 Y N 0.171 120.576 120.300 0.176 0.000 2.128 70 Y HA -0.341 4.209 4.550 0.000 0.000 0.284 70 Y C 3.027 179.029 175.900 0.169 0.000 1.154 70 Y CA 1.907 60.168 58.100 0.268 0.000 1.149 70 Y CB -0.665 37.890 38.460 0.158 0.000 0.976 70 Y HN 0.268 nan 8.280 nan 0.000 0.505 71 S N -0.063 115.688 115.700 0.085 0.000 2.372 71 S HA -0.319 4.151 4.470 0.000 0.000 0.227 71 S C 2.255 176.800 174.600 -0.092 0.000 1.044 71 S CA 1.833 60.015 58.200 -0.030 0.000 1.050 71 S CB -0.964 62.268 63.200 0.054 0.000 0.901 71 S HN 0.679 nan 8.310 nan 0.000 0.447 72 A N 1.273 124.083 122.820 -0.017 0.000 1.858 72 A HA -0.064 4.256 4.320 0.000 0.000 0.216 72 A C 2.477 180.006 177.584 -0.093 0.000 1.190 72 A CA 2.415 54.439 52.037 -0.023 0.000 0.617 72 A CB -1.489 17.535 19.000 0.039 0.000 0.827 72 A HN 0.947 nan 8.150 nan 0.000 0.443 73 S N -0.211 115.422 115.700 -0.112 0.000 2.423 73 S HA -0.312 4.158 4.470 0.000 0.000 0.238 73 S C 1.875 176.283 174.600 -0.321 0.000 1.028 73 S CA 1.753 59.770 58.200 -0.304 0.000 1.000 73 S CB -0.645 62.197 63.200 -0.598 0.000 0.797 73 S HN 0.699 nan 8.310 nan 0.000 0.487 74 Q N 0.798 120.390 119.800 -0.346 0.000 2.083 74 Q HA 0.129 4.469 4.340 0.000 0.000 0.198 74 Q C 2.321 178.223 176.000 -0.165 0.000 0.969 74 Q CA 1.334 56.964 55.803 -0.288 0.000 0.838 74 Q CB -0.430 28.116 28.738 -0.321 0.000 0.900 74 Q HN 0.574 nan 8.270 nan 0.000 0.436 75 L N 0.981 122.126 121.223 -0.130 0.000 2.261 75 L HA -0.183 4.157 4.340 0.000 0.000 0.216 75 L C 1.262 178.085 176.870 -0.079 0.000 1.114 75 L CA 0.775 55.565 54.840 -0.083 0.000 0.777 75 L CB -0.434 41.590 42.059 -0.059 0.000 0.910 75 L HN 0.279 nan 8.230 nan 0.000 0.440 108 T N 0.257 114.754 114.554 -0.096 0.000 0.541 108 T HA 0.293 4.643 4.350 0.000 0.000 0.774 108 T C 0.991 175.594 174.700 -0.162 0.000 0.992 108 T CA 0.707 62.730 62.100 -0.128 0.000 4.077 108 T CB -1.693 67.125 68.868 -0.082 0.000 2.303 108 T HN 3.145 nan 8.240 nan 0.000 0.398 109 G N 2.305 110.994 108.800 -0.186 0.000 3.055 109 G HA2 0.281 4.241 3.960 0.000 0.000 0.686 109 G HA3 0.281 4.241 3.960 0.000 0.000 0.686 109 G C -2.184 172.548 174.900 -0.279 0.000 1.087 109 G CA -0.375 44.620 45.100 -0.174 0.000 0.779 109 G HN 1.158 nan 8.290 nan 0.000 0.599 110 P HA 0.273 nan 4.420 nan 0.000 0.264 110 P C 0.350 177.604 177.300 -0.075 0.000 1.183 110 P CA 0.156 63.106 63.100 -0.250 0.000 0.763 110 P CB 0.271 31.878 31.700 -0.155 0.000 0.807 111 F N 1.616 121.666 119.950 0.167 0.000 2.595 111 F HA -0.036 4.491 4.527 0.000 0.000 0.359 111 F C 1.890 177.814 175.800 0.206 0.000 1.147 111 F CA 0.832 58.946 58.000 0.189 0.000 1.341 111 F CB -0.171 38.956 39.000 0.212 0.000 1.104 111 F HN 0.339 nan 8.300 nan 0.000 0.603 112 D N 0.920 121.510 120.400 0.316 0.000 2.346 112 D HA 0.271 4.911 4.640 0.000 0.000 0.206 112 D C 0.331 176.718 176.300 0.145 0.000 1.001 112 D CA 0.670 54.785 54.000 0.190 0.000 0.871 112 D CB 0.463 41.338 40.800 0.125 0.000 0.943 112 D HN 0.441 nan 8.370 nan 0.000 0.518 113 A N 0.294 123.208 122.820 0.157 0.000 2.605 113 A HA 0.622 4.942 4.320 0.000 0.000 0.294 113 A C -1.676 175.926 177.584 0.030 0.000 1.062 113 A CA -0.603 51.476 52.037 0.070 0.000 0.682 113 A CB 1.026 20.056 19.000 0.051 0.000 1.278 113 A HN 0.036 nan 8.150 nan 0.000 0.410 114 L N 1.017 122.221 121.223 -0.033 0.000 2.354 114 L HA 0.742 5.082 4.340 0.000 0.000 0.264 114 L C -0.894 175.930 176.870 -0.076 0.000 1.008 114 L CA -0.560 54.222 54.840 -0.097 0.000 0.819 114 L CB 2.212 44.201 42.059 -0.118 0.000 1.339 114 L HN 0.635 nan 8.230 nan 0.000 0.420 115 I N 1.477 121.994 120.570 -0.088 0.000 2.499 115 I HA 0.608 4.778 4.170 0.000 0.000 0.288 115 I C -0.472 175.585 176.117 -0.100 0.000 1.048 115 I CA -0.607 60.648 61.300 -0.075 0.000 1.062 115 I CB 2.120 40.114 38.000 -0.009 0.000 1.238 115 I HN 0.606 nan 8.210 nan 0.000 0.426 116 A N 7.837 130.561 122.820 -0.160 0.000 2.271 116 A HA 0.818 5.138 4.320 0.000 0.000 0.317 116 A C -0.655 176.772 177.584 -0.261 0.000 1.245 116 A CA -0.376 51.560 52.037 -0.169 0.000 0.857 116 A CB 0.457 19.358 19.000 -0.164 0.000 1.175 116 A HN 0.683 nan 8.150 nan 0.000 0.512 117 I N 2.612 123.105 120.570 -0.129 0.000 2.389 117 I HA 0.630 4.800 4.170 0.000 0.000 0.288 117 I C 0.603 176.696 176.117 -0.040 0.000 0.999 117 I CA -0.218 61.019 61.300 -0.105 0.000 1.129 117 I CB 2.174 40.236 38.000 0.103 0.000 1.288 117 I HN 0.741 nan 8.210 nan 0.000 0.444 118 G N 4.542 113.277 108.800 -0.108 0.000 2.692 118 G HA2 0.660 4.620 3.960 0.000 0.000 0.291 118 G HA3 0.660 4.620 3.960 0.000 0.000 0.291 118 G C -1.776 173.117 174.900 -0.012 0.000 1.423 118 G CA -0.417 44.663 45.100 -0.034 0.000 0.843 118 G HN 0.256 nan 8.290 nan 0.000 0.486 119 V N 2.063 122.012 119.914 0.059 0.000 2.445 119 V HA 0.358 4.478 4.120 0.000 0.000 0.283 119 V C -0.783 175.376 176.094 0.109 0.000 1.014 119 V CA -0.766 61.586 62.300 0.086 0.000 0.852 119 V CB 1.208 33.103 31.823 0.120 0.000 1.021 119 V HN 0.561 nan 8.190 nan 0.000 0.435 120 L N 5.911 127.209 121.223 0.124 0.000 2.307 120 L HA 0.632 4.972 4.340 0.000 0.000 0.282 120 L C -0.176 176.877 176.870 0.306 0.000 1.051 120 L CA -0.089 54.885 54.840 0.224 0.000 0.804 120 L CB 1.488 43.692 42.059 0.241 0.000 1.197 120 L HN 0.477 nan 8.230 nan 0.000 0.431 121 I N 3.383 124.066 120.570 0.190 0.000 2.533 121 I HA 0.264 4.434 4.170 0.000 0.000 0.290 121 I C 0.303 176.231 176.117 -0.315 0.000 1.056 121 I CA -1.116 60.136 61.300 -0.080 0.000 1.057 121 I CB 2.209 40.208 38.000 -0.002 0.000 1.240 121 I HN 0.399 nan 8.210 nan 0.000 0.423 122 K N 3.637 123.503 120.400 -0.889 0.000 2.530 122 K HA 0.093 4.413 4.320 0.000 0.000 0.280 122 K C 0.252 176.718 176.600 -0.223 0.000 1.004 122 K CA 0.340 56.163 56.287 -0.773 0.000 1.071 122 K CB 0.752 32.836 32.500 -0.692 0.000 0.876 122 K HN 0.907 nan 8.250 nan 0.000 0.487 123 G N 2.893 111.664 108.800 -0.048 0.000 2.849 123 G HA2 0.132 4.092 3.960 0.000 0.000 0.174 123 G HA3 0.132 4.092 3.960 0.000 0.000 0.174 123 G C 0.306 175.217 174.900 0.018 0.000 1.370 123 G CA -0.192 44.922 45.100 0.023 0.000 1.040 123 G HN 0.658 nan 8.290 nan 0.000 0.582 124 E N -0.773 119.451 120.200 0.040 0.000 2.364 124 E HA 0.104 4.454 4.350 0.000 0.000 0.196 124 E C 1.316 177.947 176.600 0.052 0.000 0.990 124 E CA 0.705 57.124 56.400 0.033 0.000 0.886 124 E CB 0.358 30.075 29.700 0.028 0.000 0.866 124 E HN 0.459 nan 8.360 nan 0.000 0.493 125 T N -2.012 112.591 114.554 0.081 0.000 2.889 125 T HA 0.250 4.600 4.350 0.000 0.000 0.278 125 T C 0.887 175.682 174.700 0.159 0.000 0.995 125 T CA -0.790 61.376 62.100 0.110 0.000 0.966 125 T CB 1.053 69.987 68.868 0.110 0.000 1.237 125 T HN -0.233 nan 8.240 nan 0.000 0.591 126 M N 0.275 119.987 119.600 0.188 0.000 2.628 126 M HA 0.120 4.600 4.480 0.000 0.000 0.232 126 M C 1.582 178.037 176.300 0.258 0.000 1.128 126 M CA 0.532 55.949 55.300 0.195 0.000 1.040 126 M CB -2.059 30.685 32.600 0.240 0.000 1.608 126 M HN 0.891 nan 8.290 nan 0.000 0.507 127 H N 0.836 120.008 119.070 0.171 0.000 2.319 127 H HA -0.249 4.307 4.556 0.000 0.000 0.297 127 H C 1.746 177.143 175.328 0.115 0.000 1.097 127 H CA 2.555 58.683 56.048 0.134 0.000 1.285 127 H CB -0.276 29.524 29.762 0.065 0.000 1.368 127 H HN 0.304 nan 8.280 nan 0.000 0.495 128 F N 2.158 122.122 119.950 0.023 0.000 2.043 128 F HA -0.286 4.241 4.527 0.000 0.000 0.297 128 F C 2.428 178.165 175.800 -0.106 0.000 1.118 128 F CA 2.293 60.256 58.000 -0.062 0.000 1.202 128 F CB -0.466 38.524 39.000 -0.017 0.000 0.965 128 F HN 0.438 nan 8.300 nan 0.000 0.482 129 E N -0.792 119.237 120.200 -0.284 0.000 2.110 129 E HA -0.267 4.083 4.350 0.000 0.000 0.193 129 E C 2.185 178.507 176.600 -0.463 0.000 0.988 129 E CA 1.648 57.750 56.400 -0.497 0.000 0.804 129 E CB -1.395 28.094 29.700 -0.351 0.000 0.745 129 E HN 0.543 nan 8.360 nan 0.000 0.458 130 Y N 0.915 121.129 120.300 -0.144 0.000 2.373 130 Y HA 0.041 4.591 4.550 0.000 0.000 0.293 130 Y C 2.326 178.172 175.900 -0.091 0.000 1.129 130 Y CA 0.457 58.497 58.100 -0.101 0.000 1.226 130 Y CB -0.161 38.253 38.460 -0.076 0.000 1.000 130 Y HN -0.019 nan 8.280 nan 0.000 0.549 131 I N -1.230 119.287 120.570 -0.088 0.000 2.400 131 I HA -0.182 3.988 4.170 0.000 0.000 0.248 131 I C 2.484 178.563 176.117 -0.064 0.000 1.109 131 I CA 0.854 62.138 61.300 -0.028 0.000 1.425 131 I CB -0.427 37.439 38.000 -0.223 0.000 1.094 131 I HN 0.128 nan 8.210 nan 0.000 0.425 132 A N 0.555 123.217 122.820 -0.263 0.000 1.877 132 A HA -0.313 4.007 4.320 0.000 0.000 0.216 132 A C 1.970 179.486 177.584 -0.114 0.000 1.186 132 A CA 2.454 54.331 52.037 -0.266 0.000 0.620 132 A CB -0.773 17.881 19.000 -0.577 0.000 0.822 132 A HN 0.429 nan 8.150 nan 0.000 0.443 133 D N -0.836 119.504 120.400 -0.100 0.000 2.144 133 D HA -0.080 4.560 4.640 0.000 0.000 0.199 133 D C 2.116 178.501 176.300 0.141 0.000 0.984 133 D CA 1.626 55.643 54.000 0.029 0.000 0.834 133 D CB 0.030 40.835 40.800 0.009 0.000 0.955 133 D HN 0.353 nan 8.370 nan 0.000 0.465 134 S N -1.070 114.686 115.700 0.095 0.000 2.371 134 S HA -0.063 4.408 4.470 0.000 0.000 0.224 134 S C 2.144 176.706 174.600 -0.063 0.000 1.029 134 S CA 0.519 58.753 58.200 0.057 0.000 0.978 134 S CB -0.076 63.218 63.200 0.157 0.000 0.833 134 S HN 0.141 nan 8.310 nan 0.000 0.466 135 V N 1.764 121.637 119.914 -0.068 0.000 2.407 135 V HA -0.144 3.976 4.120 0.000 0.000 0.248 135 V C 2.399 178.475 176.094 -0.029 0.000 1.055 135 V CA 1.716 63.949 62.300 -0.112 0.000 1.049 135 V CB -0.846 30.939 31.823 -0.065 0.000 0.662 135 V HN 0.405 nan 8.190 nan 0.000 0.455 136 S N -0.806 114.900 115.700 0.011 0.000 2.343 136 S HA -0.240 4.230 4.470 0.000 0.000 0.219 136 S C 1.892 176.370 174.600 -0.204 0.000 1.033 136 S CA 1.918 60.074 58.200 -0.074 0.000 1.014 136 S CB -0.415 62.673 63.200 -0.188 0.000 0.915 136 S HN 0.717 nan 8.310 nan 0.000 0.435 137 H N 0.693 119.687 119.070 -0.125 0.000 2.387 137 H HA 0.047 4.603 4.556 0.000 0.000 0.299 137 H C 2.378 177.631 175.328 -0.126 0.000 1.090 137 H CA 1.232 57.205 56.048 -0.124 0.000 1.332 137 H CB -0.747 28.955 29.762 -0.099 0.000 1.386 137 H HN 0.419 nan 8.280 nan 0.000 0.516 138 G N 0.462 109.240 108.800 -0.037 0.000 2.446 138 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 138 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 138 G C 1.620 176.458 174.900 -0.103 0.000 1.168 138 G CA 1.023 46.055 45.100 -0.113 0.000 0.771 138 G HN 0.296 nan 8.290 nan 0.000 0.551 139 L N -0.559 120.610 121.223 -0.089 0.000 2.056 139 L HA -0.039 4.301 4.340 0.000 0.000 0.207 139 L C 2.816 179.631 176.870 -0.092 0.000 1.078 139 L CA 1.334 56.132 54.840 -0.070 0.000 0.749 139 L CB -0.375 41.690 42.059 0.009 0.000 0.901 139 L HN 0.272 nan 8.230 nan 0.000 0.433 140 M N 0.164 119.684 119.600 -0.133 0.000 2.149 140 M HA -0.219 4.261 4.480 0.000 0.000 0.261 140 M C 2.298 178.534 176.300 -0.106 0.000 1.064 140 M CA 1.724 56.932 55.300 -0.153 0.000 1.102 140 M CB -0.489 31.979 32.600 -0.219 0.000 1.369 140 M HN 0.058 nan 8.290 nan 0.000 0.408 141 R N -0.758 119.693 120.500 -0.083 0.000 2.057 141 R HA -0.081 4.259 4.340 0.000 0.000 0.229 141 R C 1.830 178.089 176.300 -0.070 0.000 1.136 141 R CA 1.895 57.956 56.100 -0.064 0.000 0.952 141 R CB -0.603 29.668 30.300 -0.049 0.000 0.848 141 R HN 0.316 nan 8.270 nan 0.000 0.430 142 V N 1.723 121.592 119.914 -0.075 0.000 2.380 142 V HA -0.312 3.808 4.120 0.000 0.000 0.251 142 V C 2.564 178.600 176.094 -0.096 0.000 1.063 142 V CA 2.306 64.561 62.300 -0.075 0.000 1.055 142 V CB -0.737 31.040 31.823 -0.076 0.000 0.657 142 V HN 0.516 nan 8.190 nan 0.000 0.455 143 Q N -0.265 119.476 119.800 -0.099 0.000 1.975 143 Q HA -0.202 4.138 4.340 0.000 0.000 0.205 143 Q C 2.266 178.204 176.000 -0.104 0.000 0.990 143 Q CA 2.079 57.817 55.803 -0.108 0.000 0.845 143 Q CB -0.175 28.505 28.738 -0.096 0.000 0.913 143 Q HN 0.616 nan 8.270 nan 0.000 0.420 144 L N 0.457 121.625 121.223 -0.092 0.000 2.093 144 L HA -0.185 4.155 4.340 0.000 0.000 0.208 144 L C 2.060 178.888 176.870 -0.071 0.000 1.085 144 L CA 0.969 55.758 54.840 -0.085 0.000 0.755 144 L CB -0.473 41.538 42.059 -0.079 0.000 0.904 144 L HN 0.268 nan 8.230 nan 0.000 0.435 145 D N -0.506 119.856 120.400 -0.062 0.000 2.078 145 D HA -0.191 4.449 4.640 0.000 0.000 0.193 145 D C 2.204 178.481 176.300 -0.039 0.000 0.990 145 D CA 1.742 55.717 54.000 -0.042 0.000 0.827 145 D CB -0.177 40.603 40.800 -0.033 0.000 0.975 145 D HN 0.041 nan 8.370 nan 0.000 0.451 146 T N -1.593 112.919 114.554 -0.071 0.000 2.995 146 T HA 0.113 4.463 4.350 0.000 0.000 0.269 146 T C 1.315 175.942 174.700 -0.121 0.000 1.091 146 T CA 1.481 63.516 62.100 -0.109 0.000 1.128 146 T CB -0.352 68.353 68.868 -0.272 0.000 0.891 146 T HN 0.353 nan 8.240 nan 0.000 0.492 147 G N 0.414 109.151 108.800 -0.106 0.000 2.153 147 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 147 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 147 G C 0.097 174.948 174.900 -0.081 0.000 0.994 147 G CA 0.341 45.395 45.100 -0.076 0.000 0.698 147 G HN 0.643 nan 8.290 nan 0.000 0.521 148 V N 0.657 120.472 119.914 -0.165 0.000 2.495 148 V HA 0.509 4.629 4.120 0.000 0.000 0.298 148 V C -1.966 174.064 176.094 -0.106 0.000 1.031 148 V CA -2.004 60.200 62.300 -0.160 0.000 0.871 148 V CB 2.168 33.751 31.823 -0.400 0.000 0.988 148 V HN 0.045 nan 8.190 nan 0.000 0.432 149 P HA 0.135 nan 4.420 nan 0.000 0.264 149 P C -0.830 176.445 177.300 -0.042 0.000 1.193 149 P CA 0.167 63.262 63.100 -0.009 0.000 0.763 149 P CB 0.548 32.277 31.700 0.049 0.000 0.810 150 V N 5.828 125.711 119.914 -0.050 0.000 2.349 150 V HA 0.197 4.317 4.120 0.000 0.000 0.284 150 V C 0.226 176.296 176.094 -0.040 0.000 1.014 150 V CA -0.764 61.501 62.300 -0.060 0.000 0.826 150 V CB 1.094 32.873 31.823 -0.073 0.000 1.009 150 V HN 0.404 nan 8.190 nan 0.000 0.431 151 I N 4.498 125.040 120.570 -0.047 0.000 2.598 151 I HA 0.079 4.249 4.170 0.000 0.000 0.284 151 I C 0.228 176.260 176.117 -0.141 0.000 1.140 151 I CA 0.063 61.326 61.300 -0.061 0.000 1.420 151 I CB 0.037 38.014 38.000 -0.039 0.000 1.387 151 I HN 0.547 nan 8.210 nan 0.000 0.553 152 F N 6.108 125.868 119.950 -0.316 0.000 2.619 152 F HA 0.397 4.924 4.527 0.000 0.000 0.350 152 F C 1.145 176.486 175.800 -0.764 0.000 1.259 152 F CA -0.714 57.048 58.000 -0.397 0.000 1.204 152 F CB 0.024 38.865 39.000 -0.264 0.000 1.556 152 F HN 0.507 nan 8.300 nan 0.000 0.650 153 G N 4.740 112.800 108.800 -1.233 0.000 3.782 153 G HA2 0.382 4.342 3.960 0.000 0.000 0.288 153 G HA3 0.382 4.342 3.960 0.000 0.000 0.288 153 G C -0.744 173.316 174.900 -1.400 0.000 1.300 153 G CA -0.165 43.626 45.100 -2.181 0.000 1.261 153 G HN 0.332 nan 8.290 nan 0.000 0.591 154 V N 1.574 120.682 119.914 -1.343 0.000 2.398 154 V HA 0.387 4.507 4.120 0.000 0.000 0.286 154 V C 0.093 175.876 176.094 -0.519 0.000 1.026 154 V CA -0.731 61.047 62.300 -0.870 0.000 0.868 154 V CB 1.680 32.910 31.823 -0.988 0.000 0.982 154 V HN 0.209 nan 8.190 nan 0.000 0.443 155 L N 4.836 125.962 121.223 -0.161 0.000 2.289 155 L HA 0.545 4.885 4.340 0.000 0.000 0.285 155 L C 0.411 177.325 176.870 0.072 0.000 1.049 155 L CA -0.254 54.591 54.840 0.007 0.000 0.804 155 L CB 1.789 43.890 42.059 0.069 0.000 1.195 155 L HN 0.778 nan 8.230 nan 0.000 0.428 156 T N 0.226 114.868 114.554 0.146 0.000 3.253 156 T HA 0.516 4.866 4.350 0.000 0.000 0.391 156 T C -0.241 174.649 174.700 0.317 0.000 1.527 156 T CA -0.545 61.739 62.100 0.307 0.000 1.268 156 T CB 0.617 69.620 68.868 0.226 0.000 1.126 156 T HN 0.160 nan 8.240 nan 0.000 0.620 157 V N 3.320 123.356 119.914 0.203 0.000 3.096 157 V HA 0.472 4.592 4.120 0.000 0.000 0.319 157 V C 0.965 176.964 176.094 -0.159 0.000 1.082 157 V CA -0.848 61.474 62.300 0.037 0.000 1.022 157 V CB 1.833 33.666 31.823 0.017 0.000 1.103 157 V HN 0.816 nan 8.190 nan 0.000 0.455 158 L N 1.146 122.286 121.223 -0.139 0.000 2.575 158 L HA 0.266 4.606 4.340 0.000 0.000 0.228 158 L C 0.642 177.426 176.870 -0.143 0.000 1.075 158 L CA 0.419 55.133 54.840 -0.209 0.000 0.867 158 L CB 0.485 42.467 42.059 -0.128 0.000 1.097 158 L HN 0.846 nan 8.230 nan 0.000 0.485 159 T N -5.846 108.657 114.554 -0.084 0.000 2.900 159 T HA 0.287 4.637 4.350 0.000 0.000 0.303 159 T C -0.008 174.673 174.700 -0.031 0.000 1.142 159 T CA -0.654 61.414 62.100 -0.053 0.000 1.007 159 T CB 2.214 71.060 68.868 -0.036 0.000 1.156 159 T HN -0.132 nan 8.240 nan 0.000 0.490 160 D N 0.892 121.282 120.400 -0.017 0.000 2.133 160 D HA -0.155 4.485 4.640 0.000 0.000 0.192 160 D C 1.540 177.836 176.300 -0.006 0.000 1.001 160 D CA 1.794 55.793 54.000 -0.002 0.000 0.844 160 D CB 0.023 40.826 40.800 0.005 0.000 0.944 160 D HN 0.658 nan 8.370 nan 0.000 0.447 161 D N 0.219 120.614 120.400 -0.009 0.000 2.149 161 D HA -0.168 4.472 4.640 0.000 0.000 0.198 161 D C 2.069 178.360 176.300 -0.015 0.000 0.990 161 D CA 0.874 54.868 54.000 -0.010 0.000 0.839 161 D CB -0.157 40.638 40.800 -0.008 0.000 0.948 161 D HN 0.448 nan 8.370 nan 0.000 0.460 162 Q N 0.566 120.355 119.800 -0.017 0.000 2.084 162 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 162 Q C 2.329 178.308 176.000 -0.035 0.000 0.978 162 Q CA 1.291 57.081 55.803 -0.022 0.000 0.844 162 Q CB -0.141 28.586 28.738 -0.018 0.000 0.898 162 Q HN 0.212 nan 8.270 nan 0.000 0.426 163 A N 1.906 124.712 122.820 -0.023 0.000 1.865 163 A HA -0.239 4.081 4.320 0.000 0.000 0.217 163 A C 1.999 179.559 177.584 -0.041 0.000 1.191 163 A CA 1.696 53.720 52.037 -0.022 0.000 0.623 163 A CB -0.407 18.599 19.000 0.009 0.000 0.826 163 A HN 0.201 nan 8.150 nan 0.000 0.444 164 K N -0.316 120.067 120.400 -0.028 0.000 2.044 164 K HA -0.145 4.176 4.320 0.000 0.000 0.210 164 K C 2.328 178.900 176.600 -0.046 0.000 1.049 164 K CA 1.309 57.578 56.287 -0.031 0.000 0.927 164 K CB -0.412 32.078 32.500 -0.017 0.000 0.713 164 K HN 0.457 nan 8.250 nan 0.000 0.443 165 A N 1.489 124.283 122.820 -0.042 0.000 1.883 165 A HA -0.192 4.128 4.320 0.000 0.000 0.217 165 A C 2.061 179.596 177.584 -0.081 0.000 1.186 165 A CA 1.639 53.653 52.037 -0.038 0.000 0.624 165 A CB -0.390 18.599 19.000 -0.019 0.000 0.822 165 A HN 0.144 nan 8.150 nan 0.000 0.444 166 R N -0.455 119.947 120.500 -0.163 0.000 2.235 166 R HA 0.144 4.485 4.340 0.000 0.000 0.213 166 R C 1.723 177.832 176.300 -0.318 0.000 1.059 166 R CA 0.988 56.855 56.100 -0.387 0.000 0.997 166 R CB -0.443 29.548 30.300 -0.515 0.000 0.884 166 R HN 0.483 nan 8.270 nan 0.000 0.462 167 A N -0.926 121.786 122.820 -0.180 0.000 2.308 167 A HA 0.404 4.724 4.320 0.000 0.000 0.217 167 A C 1.430 178.937 177.584 -0.128 0.000 1.216 167 A CA 0.439 52.381 52.037 -0.159 0.000 0.864 167 A CB -0.136 18.808 19.000 -0.092 0.000 0.902 167 A HN 0.312 nan 8.150 nan 0.000 0.499 168 G N -1.257 107.483 108.800 -0.099 0.000 2.184 168 G HA2 -0.335 3.626 3.960 0.000 0.000 0.264 168 G HA3 -0.335 3.626 3.960 0.000 0.000 0.264 168 G C 1.146 176.025 174.900 -0.035 0.000 0.975 168 G CA 0.726 45.792 45.100 -0.056 0.000 0.642 168 G HN 0.629 nan 8.290 nan 0.000 0.536 169 V N 1.712 121.602 119.914 -0.040 0.000 2.252 169 V HA -0.102 4.018 4.120 0.000 0.000 0.249 169 V C 2.164 178.249 176.094 -0.015 0.000 1.056 169 V CA 1.785 64.070 62.300 -0.026 0.000 1.022 169 V CB -0.477 31.331 31.823 -0.024 0.000 0.641 169 V HN 0.509 nan 8.190 nan 0.000 0.445 170 I N 0.705 121.267 120.570 -0.013 0.000 3.003 170 I HA -0.041 4.129 4.170 0.000 0.000 0.294 170 I C 0.702 176.819 176.117 0.000 0.000 1.237 170 I CA 0.086 61.383 61.300 -0.005 0.000 1.417 170 I CB -0.407 37.592 38.000 -0.002 0.000 1.340 170 I HN 0.321 nan 8.210 nan 0.000 0.594 171 E N 3.135 123.336 120.200 0.002 0.000 2.585 171 E HA 0.154 4.504 4.350 0.000 0.000 0.252 171 E C 0.950 177.556 176.600 0.009 0.000 0.981 171 E CA 1.017 57.419 56.400 0.004 0.000 0.943 171 E CB -0.181 29.520 29.700 0.003 0.000 0.923 171 E HN 0.778 nan 8.360 nan 0.000 0.486 172 G N 3.026 111.832 108.800 0.010 0.000 2.356 172 G HA2 -0.314 3.646 3.960 0.000 0.000 0.296 172 G HA3 -0.314 3.646 3.960 0.000 0.000 0.296 172 G C 0.379 175.296 174.900 0.029 0.000 1.022 172 G CA 0.727 45.836 45.100 0.016 0.000 0.961 172 G HN 0.515 nan 8.290 nan 0.000 0.510 173 S N -1.280 114.440 115.700 0.034 0.000 2.730 173 S HA 0.591 5.062 4.470 0.000 0.000 0.284 173 S C 0.137 174.801 174.600 0.106 0.000 1.153 173 S CA -0.476 57.759 58.200 0.057 0.000 0.995 173 S CB 1.008 64.226 63.200 0.031 0.000 1.058 173 S HN 0.772 nan 8.310 nan 0.000 0.552 174 H N 2.384 121.466 119.070 0.020 0.000 2.556 174 H HA 0.428 4.984 4.556 0.000 0.000 0.310 174 H C -0.276 175.084 175.328 0.054 0.000 1.057 174 H CA -0.528 55.531 56.048 0.018 0.000 1.264 174 H CB 0.276 30.047 29.762 0.014 0.000 1.404 174 H HN 0.504 nan 8.280 nan 0.000 0.462 175 N N 3.505 122.018 118.700 -0.312 0.000 2.411 175 N HA -0.035 4.705 4.740 0.000 0.000 0.259 175 N C 0.277 175.355 175.510 -0.719 0.000 1.103 175 N CA 0.135 52.955 53.050 -0.384 0.000 0.954 175 N CB 0.290 38.637 38.487 -0.234 0.000 1.085 175 N HN 0.669 nan 8.380 nan 0.000 0.485 176 H N 2.224 120.757 119.070 -0.896 0.000 2.491 176 H HA 0.043 4.599 4.556 0.000 0.000 0.290 176 H C 1.793 176.211 175.328 -1.517 0.000 1.050 176 H CA 1.203 56.612 56.048 -1.065 0.000 1.309 176 H CB -0.172 29.103 29.762 -0.812 0.000 1.392 176 H HN 0.751 nan 8.280 nan 0.000 0.554 177 G N 0.624 108.737 108.800 -1.146 0.000 2.469 177 G HA2 -0.308 3.653 3.960 0.000 0.000 0.219 177 G HA3 -0.308 3.653 3.960 0.000 0.000 0.219 177 G C 1.557 176.194 174.900 -0.439 0.000 1.150 177 G CA 0.962 45.560 45.100 -0.837 0.000 0.763 177 G HN 0.444 nan 8.290 nan 0.000 0.561 178 E N 0.493 120.490 120.200 -0.338 0.000 2.097 178 E HA -0.144 4.206 4.350 0.000 0.000 0.196 178 E C 2.190 178.729 176.600 -0.101 0.000 1.000 178 E CA 1.240 57.556 56.400 -0.140 0.000 0.804 178 E CB -0.067 29.603 29.700 -0.049 0.000 0.740 178 E HN 0.348 nan 8.360 nan 0.000 0.454 179 D N -0.161 120.121 120.400 -0.196 0.000 2.104 179 D HA -0.171 4.469 4.640 0.000 0.000 0.194 179 D C 1.727 178.094 176.300 0.111 0.000 0.994 179 D CA 0.881 54.847 54.000 -0.056 0.000 0.830 179 D CB -0.282 40.457 40.800 -0.101 0.000 0.959 179 D HN 0.328 nan 8.370 nan 0.000 0.452 180 W N 1.366 122.676 121.300 0.015 0.000 2.358 180 W HA 0.044 4.704 4.660 0.000 0.000 0.303 180 W C 2.584 179.109 176.519 0.009 0.000 1.208 180 W CA 0.796 58.150 57.345 0.014 0.000 1.274 180 W CB -1.571 27.893 29.460 0.006 0.000 1.138 180 W HN 0.013 nan 8.180 nan 0.000 0.515 181 G N 0.552 109.472 108.800 0.199 0.000 2.421 181 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 181 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 181 G C 1.554 176.509 174.900 0.092 0.000 1.171 181 G CA 0.883 46.055 45.100 0.120 0.000 0.775 181 G HN 0.066 nan 8.290 nan 0.000 0.543 182 L N 1.407 122.678 121.223 0.080 0.000 2.013 182 L HA -0.011 4.329 4.340 0.000 0.000 0.212 182 L C 3.248 180.152 176.870 0.057 0.000 1.073 182 L CA 1.943 56.822 54.840 0.066 0.000 0.753 182 L CB -0.880 41.215 42.059 0.061 0.000 0.890 182 L HN 0.292 nan 8.230 nan 0.000 0.432 183 A N -1.249 121.623 122.820 0.087 0.000 1.930 183 A HA -0.095 4.225 4.320 0.000 0.000 0.217 183 A C 2.460 180.066 177.584 0.036 0.000 1.175 183 A CA 1.614 53.691 52.037 0.065 0.000 0.627 183 A CB -0.907 18.166 19.000 0.123 0.000 0.815 183 A HN 0.442 nan 8.150 nan 0.000 0.443 184 A N -0.378 122.480 122.820 0.064 0.000 1.883 184 A HA -0.060 4.260 4.320 0.000 0.000 0.217 184 A C 2.249 179.842 177.584 0.015 0.000 1.186 184 A CA 1.985 54.049 52.037 0.044 0.000 0.624 184 A CB -1.014 18.023 19.000 0.062 0.000 0.822 184 A HN 0.396 nan 8.150 nan 0.000 0.444 185 V N -0.080 119.841 119.914 0.011 0.000 2.261 185 V HA -0.291 3.829 4.120 0.000 0.000 0.246 185 V C 2.544 178.576 176.094 -0.103 0.000 1.047 185 V CA 2.374 64.668 62.300 -0.009 0.000 1.015 185 V CB -0.832 31.005 31.823 0.024 0.000 0.642 185 V HN 0.787 nan 8.190 nan 0.000 0.446 186 E N -0.307 119.769 120.200 -0.207 0.000 2.049 186 E HA -0.281 4.070 4.350 0.000 0.000 0.198 186 E C 2.297 178.717 176.600 -0.299 0.000 1.007 186 E CA 1.869 57.977 56.400 -0.487 0.000 0.809 186 E CB -0.118 29.300 29.700 -0.471 0.000 0.749 186 E HN 0.357 nan 8.360 nan 0.000 0.450 187 M N 0.056 119.570 119.600 -0.143 0.000 2.159 187 M HA -0.068 4.412 4.480 0.000 0.000 0.263 187 M C 2.414 178.681 176.300 -0.055 0.000 1.063 187 M CA 1.512 56.774 55.300 -0.064 0.000 1.110 187 M CB -1.453 31.160 32.600 0.022 0.000 1.374 187 M HN 0.287 nan 8.290 nan 0.000 0.411 188 G N -0.036 108.740 108.800 -0.040 0.000 2.421 188 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 188 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 188 G C 1.693 176.566 174.900 -0.044 0.000 1.171 188 G CA 0.988 46.085 45.100 -0.004 0.000 0.775 188 G HN 0.340 nan 8.290 nan 0.000 0.543 189 V N 0.757 120.617 119.914 -0.089 0.000 2.287 189 V HA -0.215 3.905 4.120 0.000 0.000 0.248 189 V C 2.966 178.937 176.094 -0.206 0.000 1.053 189 V CA 2.247 64.485 62.300 -0.104 0.000 1.027 189 V CB -0.514 31.261 31.823 -0.080 0.000 0.646 189 V HN 0.320 nan 8.190 nan 0.000 0.447 190 R N -0.540 119.755 120.500 -0.343 0.000 2.081 190 R HA -0.166 4.174 4.340 0.000 0.000 0.235 190 R C 2.563 178.427 176.300 -0.728 0.000 1.131 190 R CA 1.645 57.311 56.100 -0.723 0.000 0.960 190 R CB -0.433 29.302 30.300 -0.942 0.000 0.856 190 R HN 0.413 nan 8.270 nan 0.000 0.436 191 R N 1.143 121.516 120.500 -0.211 0.000 2.083 191 R HA -0.169 4.171 4.340 0.000 0.000 0.237 191 R C 2.179 178.537 176.300 0.097 0.000 1.137 191 R CA 1.704 57.909 56.100 0.174 0.000 0.951 191 R CB -0.080 30.324 30.300 0.172 0.000 0.851 191 R HN 0.169 nan 8.270 nan 0.000 0.434 192 R N 0.271 120.771 120.500 -0.000 0.000 2.094 192 R HA -0.154 4.186 4.340 0.000 0.000 0.239 192 R C 2.046 178.342 176.300 -0.005 0.000 1.137 192 R CA 2.016 58.123 56.100 0.011 0.000 0.943 192 R CB -0.381 29.914 30.300 -0.009 0.000 0.850 192 R HN 0.362 nan 8.270 nan 0.000 0.433 193 D N -0.467 119.869 120.400 -0.107 0.000 2.104 193 D HA -0.209 4.431 4.640 0.000 0.000 0.194 193 D C 1.817 178.118 176.300 0.001 0.000 0.994 193 D CA 0.958 54.892 54.000 -0.109 0.000 0.830 193 D CB -0.246 40.410 40.800 -0.240 0.000 0.959 193 D HN 0.305 nan 8.370 nan 0.000 0.452 194 W N 1.411 122.718 121.300 0.012 0.000 2.338 194 W HA -0.028 4.632 4.660 0.000 0.000 0.304 194 W C 2.595 179.119 176.519 0.010 0.000 1.212 194 W CA 0.809 58.158 57.345 0.008 0.000 1.264 194 W CB -1.158 28.303 29.460 0.002 0.000 1.142 194 W HN -0.032 nan 8.180 nan 0.000 0.512 195 A N 0.279 123.245 122.820 0.244 0.000 2.024 195 A HA 0.025 4.345 4.320 0.000 0.000 0.220 195 A C 2.083 179.728 177.584 0.103 0.000 1.164 195 A CA 2.130 54.256 52.037 0.148 0.000 0.643 195 A CB -0.811 18.260 19.000 0.120 0.000 0.806 195 A HN 0.122 nan 8.150 nan 0.000 0.451 196 A N -1.829 121.045 122.820 0.091 0.000 2.251 196 A HA 0.430 4.750 4.320 0.000 0.000 0.209 196 A C 1.744 179.368 177.584 0.068 0.000 1.187 196 A CA 1.066 53.139 52.037 0.061 0.000 0.823 196 A CB -0.938 18.084 19.000 0.037 0.000 0.846 196 A HN 1.826 nan 8.150 nan 0.000 0.486 197 G N -0.188 108.672 108.800 0.100 0.000 2.155 197 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 197 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 197 G C 0.159 175.117 174.900 0.096 0.000 0.983 197 G CA 0.636 45.793 45.100 0.096 0.000 0.676 197 G HN 0.604 nan 8.290 nan 0.000 0.528 198 K N 0.995 121.452 120.400 0.096 0.000 2.218 198 K HA 0.548 4.868 4.320 0.000 0.000 0.276 198 K C 0.785 177.454 176.600 0.114 0.000 1.022 198 K CA 0.478 56.807 56.287 0.070 0.000 0.946 198 K CB 1.030 33.543 32.500 0.021 0.000 1.000 198 K HN 0.415 nan 8.250 nan 0.000 0.468 199 T N 0.000 114.609 114.554 0.092 0.000 3.816 199 T HA 0.000 4.350 4.350 0.000 0.000 0.228 199 T CA 0.000 62.173 62.100 0.121 0.000 1.349 199 T CB 0.000 68.936 68.868 0.114 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658