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_B 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 3.956 3.960 -0.007 0.000 0.244 5 G C 0.000 174.886 174.900 -0.023 0.000 0.946 5 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 6 P HA 0.762 nan 4.420 nan 0.000 0.287 6 P C -0.526 176.764 177.300 -0.017 0.000 1.296 6 P CA -0.510 62.583 63.100 -0.011 0.000 0.811 6 P CB 1.424 33.126 31.700 0.003 0.000 1.211 7 T N -1.217 113.337 114.554 0.001 0.000 2.758 7 T HA 0.445 4.791 4.350 -0.007 0.000 0.285 7 T C -1.842 172.866 174.700 0.013 0.000 0.981 7 T CA -1.322 60.779 62.100 0.002 0.000 0.965 7 T CB 0.447 69.322 68.868 0.010 0.000 0.927 7 T HN 0.374 nan 8.240 nan 0.000 0.448 8 P HA 0.229 nan 4.420 nan 0.000 0.269 8 P C -0.943 176.380 177.300 0.039 0.000 1.209 8 P CA -0.291 62.819 63.100 0.017 0.000 0.776 8 P CB 0.660 32.360 31.700 0.000 0.000 0.876 9 Q N 0.881 120.723 119.800 0.070 0.000 2.313 9 Q HA 0.206 4.541 4.340 -0.007 0.000 0.255 9 Q C -1.190 174.918 176.000 0.180 0.000 0.944 9 Q CA -0.405 55.467 55.803 0.115 0.000 0.881 9 Q CB 2.475 31.332 28.738 0.197 0.000 1.375 9 Q HN 0.500 nan 8.270 nan 0.000 0.422 10 Q N 2.878 122.744 119.800 0.111 0.000 2.307 10 Q HA 0.370 4.706 4.340 -0.007 0.000 0.262 10 Q C -1.086 174.971 176.000 0.095 0.000 0.961 10 Q CA -0.252 55.623 55.803 0.121 0.000 0.882 10 Q CB 1.082 29.847 28.738 0.045 0.000 1.264 10 Q HN 0.596 nan 8.270 nan 0.000 0.446 11 H N 1.738 120.805 119.070 -0.004 0.000 2.676 11 H HA 0.088 4.642 4.556 -0.002 0.000 0.352 11 H C 0.021 175.345 175.328 -0.006 0.000 1.193 11 H CA -1.030 55.011 56.048 -0.011 0.000 1.243 11 H CB 1.784 31.534 29.762 -0.020 0.000 1.751 11 H HN 0.768 nan 8.280 nan 0.000 0.567 12 D N 1.322 121.784 120.400 0.104 0.000 2.119 12 D HA -0.107 4.529 4.640 -0.007 0.000 0.199 12 D C 1.045 177.382 176.300 0.063 0.000 0.987 12 D CA 1.856 55.890 54.000 0.056 0.000 0.858 12 D CB -0.552 40.268 40.800 0.034 0.000 1.008 12 D HN 0.990 nan 8.370 nan 0.000 0.450 13 G N -0.194 108.642 108.800 0.060 0.000 2.395 13 G HA2 -0.265 3.691 3.960 -0.007 0.000 0.300 13 G HA3 -0.265 3.691 3.960 -0.007 0.000 0.300 13 G C 0.771 175.697 174.900 0.044 0.000 0.998 13 G CA 1.319 46.448 45.100 0.049 0.000 1.046 13 G HN 0.513 nan 8.290 nan 0.000 0.513 14 S N -2.356 113.365 115.700 0.036 0.000 2.502 14 S HA 0.543 5.009 4.470 -0.007 0.000 0.215 14 S C 1.862 176.480 174.600 0.030 0.000 1.009 14 S CA 1.007 59.226 58.200 0.032 0.000 0.908 14 S CB 0.775 63.989 63.200 0.024 0.000 0.801 14 S HN 1.580 nan 8.310 nan 0.000 0.505 15 A N 0.754 123.591 122.820 0.029 0.000 2.423 15 A HA 0.616 4.932 4.320 -0.007 0.000 0.246 15 A C 0.093 177.698 177.584 0.034 0.000 1.278 15 A CA -0.293 51.759 52.037 0.026 0.000 0.903 15 A CB -0.176 18.835 19.000 0.019 0.000 0.997 15 A HN 0.386 nan 8.150 nan 0.000 0.510 16 L N -0.087 121.163 121.223 0.045 0.000 2.379 16 L HA 0.495 4.831 4.340 -0.007 0.000 0.269 16 L C 0.614 177.536 176.870 0.087 0.000 1.084 16 L CA -0.038 54.841 54.840 0.064 0.000 0.802 16 L CB 1.039 43.136 42.059 0.064 0.000 1.175 16 L HN 0.319 nan 8.230 nan 0.000 0.448 17 R N 3.255 123.831 120.500 0.126 0.000 2.435 17 R HA 0.547 4.883 4.340 -0.007 0.000 0.308 17 R C -1.441 175.075 176.300 0.360 0.000 0.975 17 R CA -0.588 55.626 56.100 0.190 0.000 0.867 17 R CB 0.791 31.146 30.300 0.091 0.000 1.171 17 R HN 0.425 nan 8.270 nan 0.000 0.470 18 I N 2.967 123.725 120.570 0.314 0.000 2.412 18 I HA 0.423 4.589 4.170 -0.007 0.000 0.296 18 I C 0.714 176.856 176.117 0.042 0.000 0.987 18 I CA -0.692 60.733 61.300 0.207 0.000 1.180 18 I CB 1.528 39.586 38.000 0.096 0.000 1.340 18 I HN 0.706 nan 8.210 nan 0.000 0.455 19 G N 6.462 115.006 108.800 -0.425 0.000 2.416 19 G HA2 0.751 4.707 3.960 -0.007 0.000 0.324 19 G HA3 0.751 4.707 3.960 -0.007 0.000 0.324 19 G C -0.827 173.844 174.900 -0.383 0.000 1.194 19 G CA -0.376 44.182 45.100 -0.903 0.000 0.922 19 G HN 0.463 nan 8.290 nan 0.000 0.467 20 I N 1.699 122.138 120.570 -0.218 0.000 2.498 20 I HA 0.386 4.552 4.170 -0.007 0.000 0.290 20 I C -0.730 175.363 176.117 -0.041 0.000 1.032 20 I CA -1.064 60.187 61.300 -0.081 0.000 1.073 20 I CB 2.566 40.573 38.000 0.012 0.000 1.251 20 I HN 0.084 nan 8.210 nan 0.000 0.426 21 V N 5.422 125.316 119.914 -0.032 0.000 2.483 21 V HA 0.426 4.542 4.120 -0.007 0.000 0.297 21 V C -0.528 175.576 176.094 0.017 0.000 1.027 21 V CA -0.602 61.676 62.300 -0.036 0.000 0.855 21 V CB 1.538 33.317 31.823 -0.072 0.000 0.995 21 V HN 0.744 nan 8.190 nan 0.000 0.424 22 H N 3.168 122.234 119.070 -0.007 0.000 2.622 22 H HA 0.879 5.431 4.556 -0.007 0.000 0.363 22 H C -0.290 175.059 175.328 0.036 0.000 1.151 22 H CA -0.630 55.424 56.048 0.009 0.000 1.184 22 H CB 2.164 31.945 29.762 0.031 0.000 1.643 22 H HN 0.663 nan 8.280 nan 0.000 0.531 23 A N 2.020 124.899 122.820 0.098 0.000 2.259 23 A HA 0.369 4.684 4.320 -0.007 0.000 0.278 23 A C 0.902 178.613 177.584 0.211 0.000 1.107 23 A CA -0.705 51.394 52.037 0.103 0.000 0.828 23 A CB 0.574 19.659 19.000 0.141 0.000 1.111 23 A HN 0.878 nan 8.150 nan 0.000 0.498 24 R N -1.444 119.192 120.500 0.227 0.000 2.437 24 R HA 0.072 4.408 4.340 -0.007 0.000 0.257 24 R C -1.040 175.391 176.300 0.218 0.000 0.927 24 R CA -0.279 55.948 56.100 0.212 0.000 1.078 24 R CB 0.321 30.690 30.300 0.116 0.000 1.161 24 R HN 0.731 nan 8.270 nan 0.000 0.529 25 W N 2.361 123.710 121.300 0.081 0.000 2.216 25 W HA 0.129 4.784 4.660 -0.007 0.000 0.326 25 W C 0.421 176.983 176.519 0.071 0.000 1.319 25 W CA 0.359 57.749 57.345 0.075 0.000 1.213 25 W CB 0.442 29.953 29.460 0.086 0.000 1.171 25 W HN 0.138 nan 8.180 nan 0.000 0.557 26 N N 2.198 121.037 118.700 0.231 0.000 2.746 26 N HA -0.219 4.517 4.740 -0.007 0.000 0.250 26 N C 0.707 176.285 175.510 0.113 0.000 1.055 26 N CA 1.036 54.181 53.050 0.160 0.000 0.699 26 N CB -0.925 37.680 38.487 0.197 0.000 0.919 26 N HN 0.685 nan 8.380 nan 0.000 0.548 27 E N -0.217 120.030 120.200 0.079 0.000 2.118 27 E HA -0.189 4.157 4.350 -0.007 0.000 0.195 27 E C 1.871 178.493 176.600 0.036 0.000 0.992 27 E CA 2.066 58.505 56.400 0.065 0.000 0.804 27 E CB -0.112 29.614 29.700 0.044 0.000 0.741 27 E HN 0.757 nan 8.360 nan 0.000 0.458 28 T N -0.741 113.829 114.554 0.026 0.000 3.025 28 T HA -0.081 4.265 4.350 -0.007 0.000 0.270 28 T C 1.707 176.413 174.700 0.011 0.000 1.126 28 T CA 0.623 62.730 62.100 0.011 0.000 1.105 28 T CB -0.003 68.870 68.868 0.007 0.000 0.884 28 T HN 0.004 nan 8.240 nan 0.000 0.522 29 I N -0.082 120.504 120.570 0.028 0.000 3.172 29 I HA 0.210 4.376 4.170 -0.007 0.000 0.278 29 I C 2.304 178.438 176.117 0.027 0.000 1.174 29 I CA -0.046 61.268 61.300 0.024 0.000 1.445 29 I CB -0.617 37.410 38.000 0.044 0.000 1.175 29 I HN 0.184 nan 8.210 nan 0.000 0.447 30 I N 1.112 121.711 120.570 0.049 0.000 2.179 30 I HA -0.233 3.933 4.170 -0.007 0.000 0.242 30 I C 2.584 178.679 176.117 -0.036 0.000 1.088 30 I CA 1.423 62.749 61.300 0.042 0.000 1.357 30 I CB -0.888 37.164 38.000 0.088 0.000 1.051 30 I HN 0.251 nan 8.210 nan 0.000 0.409 31 E N 0.932 121.104 120.200 -0.047 0.000 2.038 31 E HA -0.196 4.150 4.350 -0.007 0.000 0.195 31 E C -0.180 176.380 176.600 -0.066 0.000 1.000 31 E CA 1.805 58.159 56.400 -0.075 0.000 0.803 31 E CB -1.397 28.275 29.700 -0.046 0.000 0.750 31 E HN 0.268 nan 8.360 nan 0.000 0.448 32 P HA -0.136 nan 4.420 nan 0.000 0.216 32 P C 1.721 178.969 177.300 -0.087 0.000 1.153 32 P CA 1.142 64.204 63.100 -0.064 0.000 0.858 32 P CB -0.115 31.549 31.700 -0.059 0.000 0.789 33 L N -1.612 119.567 121.223 -0.074 0.000 1.988 33 L HA -0.169 4.167 4.340 -0.007 0.000 0.207 33 L C 2.390 179.233 176.870 -0.045 0.000 1.071 33 L CA 1.124 55.913 54.840 -0.085 0.000 0.744 33 L CB -1.225 40.863 42.059 0.048 0.000 0.893 33 L HN -0.012 nan 8.230 nan 0.000 0.433 34 L N 0.370 121.573 121.223 -0.032 0.000 2.043 34 L HA -0.220 4.116 4.340 -0.007 0.000 0.212 34 L C 2.615 179.457 176.870 -0.047 0.000 1.075 34 L CA 2.111 56.921 54.840 -0.050 0.000 0.752 34 L CB -0.864 41.080 42.059 -0.191 0.000 0.891 34 L HN 0.201 nan 8.230 nan 0.000 0.432 35 A N -0.580 122.202 122.820 -0.063 0.000 1.865 35 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 35 A C 2.376 179.930 177.584 -0.049 0.000 1.191 35 A CA 1.875 53.881 52.037 -0.051 0.000 0.623 35 A CB -1.657 17.312 19.000 -0.053 0.000 0.826 35 A HN 0.540 nan 8.150 nan 0.000 0.444 36 G N -1.554 107.200 108.800 -0.077 0.000 2.418 36 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.217 36 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.217 36 G C 1.737 176.596 174.900 -0.069 0.000 1.158 36 G CA 1.969 47.013 45.100 -0.095 0.000 0.771 36 G HN 0.602 nan 8.290 nan 0.000 0.545 37 T N -0.311 114.216 114.554 -0.044 0.000 2.777 37 T HA -0.082 4.264 4.350 -0.007 0.000 0.266 37 T C 2.243 176.961 174.700 0.030 0.000 1.040 37 T CA 2.003 64.117 62.100 0.023 0.000 1.141 37 T CB -0.269 68.681 68.868 0.137 0.000 0.868 37 T HN 0.352 nan 8.240 nan 0.000 0.444 38 K N 0.206 120.618 120.400 0.019 0.000 2.057 38 K HA 0.004 4.320 4.320 -0.007 0.000 0.207 38 K C 2.528 179.137 176.600 0.015 0.000 1.049 38 K CA 1.137 57.437 56.287 0.021 0.000 0.931 38 K CB -0.588 31.919 32.500 0.012 0.000 0.714 38 K HN 0.419 nan 8.250 nan 0.000 0.440 39 A N 1.980 124.800 122.820 0.000 0.000 1.849 39 A HA -0.224 4.092 4.320 -0.007 0.000 0.217 39 A C 1.975 179.563 177.584 0.007 0.000 1.202 39 A CA 1.877 53.913 52.037 -0.001 0.000 0.629 39 A CB -0.585 18.407 19.000 -0.015 0.000 0.834 39 A HN 0.196 nan 8.150 nan 0.000 0.447 40 K N -0.382 120.021 120.400 0.004 0.000 2.211 40 K HA -0.077 4.239 4.320 -0.007 0.000 0.204 40 K C 1.910 178.527 176.600 0.029 0.000 1.047 40 K CA 0.956 57.252 56.287 0.015 0.000 0.935 40 K CB -0.615 31.893 32.500 0.013 0.000 0.728 40 K HN 0.593 nan 8.250 nan 0.000 0.452 41 L N 0.306 121.549 121.223 0.033 0.000 1.976 41 L HA -0.202 4.134 4.340 -0.007 0.000 0.209 41 L C 2.410 179.302 176.870 0.037 0.000 1.071 41 L CA 1.153 56.018 54.840 0.042 0.000 0.746 41 L CB -0.528 41.559 42.059 0.047 0.000 0.890 41 L HN 0.113 nan 8.230 nan 0.000 0.432 42 L N -0.309 120.933 121.223 0.031 0.000 2.012 42 L HA -0.227 4.109 4.340 -0.007 0.000 0.210 42 L C 2.830 179.714 176.870 0.025 0.000 1.073 42 L CA 1.269 56.125 54.840 0.027 0.000 0.748 42 L CB -0.900 41.172 42.059 0.022 0.000 0.891 42 L HN 0.265 nan 8.230 nan 0.000 0.431 43 A N -1.228 121.605 122.820 0.022 0.000 2.084 43 A HA -0.240 4.076 4.320 -0.007 0.000 0.221 43 A C 2.123 179.722 177.584 0.025 0.000 1.161 43 A CA 1.895 53.943 52.037 0.019 0.000 0.653 43 A CB -1.000 18.010 19.000 0.017 0.000 0.802 43 A HN 0.609 nan 8.150 nan 0.000 0.457 44 C N -1.667 117.653 119.300 0.032 0.000 2.754 44 C HA 0.497 4.953 4.460 -0.007 0.000 0.276 44 C C 1.915 176.927 174.990 0.037 0.000 1.264 44 C CA 0.220 59.262 59.018 0.040 0.000 1.700 44 C CB -0.955 26.817 27.740 0.053 0.000 1.885 44 C HN 1.070 nan 8.230 nan 0.000 0.607 45 G N 0.455 109.274 108.800 0.031 0.000 2.176 45 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.232 45 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.232 45 G C 0.094 175.014 174.900 0.033 0.000 0.986 45 G CA 0.187 45.305 45.100 0.029 0.000 0.643 45 G HN 0.353 nan 8.290 nan 0.000 0.522 46 V N 1.723 121.660 119.914 0.039 0.000 2.529 46 V HA 0.213 4.329 4.120 -0.007 0.000 0.292 46 V C 1.120 177.239 176.094 0.042 0.000 1.028 46 V CA 0.154 62.481 62.300 0.046 0.000 1.074 46 V CB 1.027 32.883 31.823 0.054 0.000 0.958 46 V HN 0.341 nan 8.190 nan 0.000 0.481 47 K N 3.478 123.903 120.400 0.042 0.000 2.412 47 K HA 0.036 4.352 4.320 -0.007 0.000 0.281 47 K C 1.193 177.820 176.600 0.044 0.000 1.027 47 K CA -0.055 56.254 56.287 0.037 0.000 0.989 47 K CB 0.792 33.312 32.500 0.033 0.000 0.935 47 K HN 0.745 nan 8.250 nan 0.000 0.475 48 E N 2.473 122.695 120.200 0.037 0.000 2.136 48 E HA -0.279 4.067 4.350 -0.007 0.000 0.202 48 E C 1.448 178.077 176.600 0.048 0.000 1.019 48 E CA 2.465 58.889 56.400 0.040 0.000 0.819 48 E CB -0.064 29.655 29.700 0.031 0.000 0.739 48 E HN 0.607 nan 8.360 nan 0.000 0.458 49 S N -0.920 114.807 115.700 0.044 0.000 2.515 49 S HA 0.002 4.468 4.470 -0.007 0.000 0.231 49 S C 1.157 175.794 174.600 0.063 0.000 0.987 49 S CA 0.584 58.812 58.200 0.047 0.000 0.936 49 S CB -0.149 63.071 63.200 0.034 0.000 0.766 49 S HN 0.225 nan 8.310 nan 0.000 0.528 50 N N 1.104 119.846 118.700 0.070 0.000 2.268 50 N HA 0.358 5.094 4.740 -0.007 0.000 0.204 50 N C -0.621 174.977 175.510 0.147 0.000 1.124 50 N CA 0.113 53.220 53.050 0.095 0.000 0.838 50 N CB 0.309 38.842 38.487 0.077 0.000 0.994 50 N HN 0.518 nan 8.380 nan 0.000 0.489 51 I N 1.302 121.949 120.570 0.127 0.000 2.359 51 I HA 0.226 4.392 4.170 -0.007 0.000 0.284 51 I C -0.397 175.800 176.117 0.133 0.000 1.018 51 I CA -0.661 60.715 61.300 0.126 0.000 1.173 51 I CB 1.611 39.660 38.000 0.082 0.000 1.326 51 I HN -0.362 nan 8.210 nan 0.000 0.462 52 V N 7.454 127.473 119.914 0.174 0.000 2.481 52 V HA 0.383 4.499 4.120 -0.007 0.000 0.286 52 V C 0.028 176.152 176.094 0.050 0.000 1.042 52 V CA -0.486 61.905 62.300 0.152 0.000 0.928 52 V CB 1.987 33.987 31.823 0.295 0.000 0.986 52 V HN 0.393 nan 8.190 nan 0.000 0.462 53 V N 5.661 125.615 119.914 0.067 0.000 2.488 53 V HA 0.448 4.564 4.120 -0.007 0.000 0.293 53 V C -0.373 175.769 176.094 0.080 0.000 1.027 53 V CA -0.585 61.761 62.300 0.076 0.000 0.862 53 V CB 1.432 33.318 31.823 0.106 0.000 1.008 53 V HN 0.963 nan 8.190 nan 0.000 0.428 54 Q N 2.205 122.026 119.800 0.036 0.000 2.416 54 Q HA 0.830 5.166 4.340 -0.007 0.000 0.279 54 Q C -0.412 175.500 176.000 -0.146 0.000 1.101 54 Q CA -0.779 55.016 55.803 -0.014 0.000 0.830 54 Q CB 2.782 31.512 28.738 -0.014 0.000 1.402 54 Q HN 0.799 nan 8.270 nan 0.000 0.445 55 S N -0.694 114.872 115.700 -0.223 0.000 2.709 55 S HA 0.887 5.353 4.470 -0.007 0.000 0.302 55 S C -0.456 174.024 174.600 -0.199 0.000 1.127 55 S CA -0.649 57.281 58.200 -0.449 0.000 0.905 55 S CB 1.604 64.445 63.200 -0.599 0.000 1.151 55 S HN 0.608 nan 8.310 nan 0.000 0.510 56 V N -3.223 116.593 119.914 -0.162 0.000 3.188 56 V HA 0.650 4.766 4.120 -0.007 0.000 0.305 56 V C -2.381 173.736 176.094 0.038 0.000 1.232 56 V CA -2.074 60.207 62.300 -0.031 0.000 1.043 56 V CB 1.191 33.010 31.823 -0.006 0.000 1.068 56 V HN 0.684 nan 8.190 nan 0.000 0.439 57 P HA 0.079 nan 4.420 nan 0.000 0.212 57 P C 0.670 178.184 177.300 0.356 0.000 1.180 57 P CA 2.049 65.267 63.100 0.198 0.000 0.906 57 P CB 0.165 31.982 31.700 0.195 0.000 0.782 58 G N -1.646 107.332 108.800 0.297 0.000 2.788 58 G HA2 0.344 4.300 3.960 -0.007 0.000 0.293 58 G HA3 0.344 4.300 3.960 -0.007 0.000 0.293 58 G C 0.794 175.763 174.900 0.115 0.000 1.305 58 G CA -0.154 45.079 45.100 0.222 0.000 1.005 58 G HN -0.056 nan 8.290 nan 0.000 0.496 59 S N -0.738 114.982 115.700 0.032 0.000 2.399 59 S HA -0.107 4.359 4.470 -0.007 0.000 0.231 59 S C 1.581 176.207 174.600 0.043 0.000 1.022 59 S CA 0.889 59.096 58.200 0.013 0.000 0.983 59 S CB -0.270 62.909 63.200 -0.035 0.000 0.803 59 S HN 0.605 nan 8.310 nan 0.000 0.480 60 W N 2.443 123.696 121.300 -0.079 0.000 2.350 60 W HA -0.171 4.485 4.660 -0.006 0.000 0.289 60 W C 1.151 177.654 176.519 -0.027 0.000 1.215 60 W CA 1.499 58.810 57.345 -0.057 0.000 1.236 60 W CB -0.158 29.270 29.460 -0.054 0.000 1.130 60 W HN 0.303 nan 8.180 nan 0.000 0.541 61 E N 0.306 120.577 120.200 0.118 0.000 2.358 61 E HA -0.133 4.213 4.350 -0.007 0.000 0.195 61 E C 1.928 178.496 176.600 -0.053 0.000 1.010 61 E CA 0.469 56.894 56.400 0.041 0.000 0.856 61 E CB -0.698 29.061 29.700 0.100 0.000 0.795 61 E HN 0.071 nan 8.360 nan 0.000 0.504 62 L N 1.308 122.490 121.223 -0.068 0.000 1.963 62 L HA -0.183 4.153 4.340 -0.007 0.000 0.220 62 L C -0.735 176.069 176.870 -0.110 0.000 1.076 62 L CA 2.244 57.032 54.840 -0.086 0.000 0.772 62 L CB -1.645 40.360 42.059 -0.091 0.000 0.892 62 L HN 0.190 nan 8.230 nan 0.000 0.435 63 P HA -0.208 nan 4.420 nan 0.000 0.215 63 P C 2.037 179.264 177.300 -0.121 0.000 1.157 63 P CA 1.542 64.551 63.100 -0.150 0.000 0.868 63 P CB -0.096 31.477 31.700 -0.212 0.000 0.788 64 I N 0.450 120.935 120.570 -0.141 0.000 2.226 64 I HA -0.183 3.983 4.170 -0.007 0.000 0.245 64 I C 2.347 178.442 176.117 -0.036 0.000 1.100 64 I CA 1.458 62.709 61.300 -0.080 0.000 1.374 64 I CB -1.208 36.751 38.000 -0.068 0.000 1.057 64 I HN -0.120 nan 8.210 nan 0.000 0.413 65 A N -0.391 122.406 122.820 -0.039 0.000 1.902 65 A HA -0.141 4.175 4.320 -0.007 0.000 0.217 65 A C 2.372 179.947 177.584 -0.015 0.000 1.181 65 A CA 2.117 54.142 52.037 -0.019 0.000 0.623 65 A CB -1.250 17.733 19.000 -0.029 0.000 0.818 65 A HN 0.325 nan 8.150 nan 0.000 0.443 66 V N 0.080 119.973 119.914 -0.034 0.000 2.358 66 V HA -0.295 3.821 4.120 -0.007 0.000 0.246 66 V C 2.712 178.825 176.094 0.030 0.000 1.047 66 V CA 2.206 64.490 62.300 -0.027 0.000 1.035 66 V CB -0.787 31.001 31.823 -0.059 0.000 0.658 66 V HN 0.747 nan 8.190 nan 0.000 0.452 67 Q N -0.200 119.613 119.800 0.021 0.000 2.096 67 Q HA -0.236 4.100 4.340 -0.007 0.000 0.204 67 Q C 2.501 178.570 176.000 0.116 0.000 0.982 67 Q CA 1.538 57.379 55.803 0.064 0.000 0.850 67 Q CB 0.003 28.753 28.738 0.021 0.000 0.901 67 Q HN 0.450 nan 8.270 nan 0.000 0.422 68 R N 0.344 120.889 120.500 0.074 0.000 2.090 68 R HA -0.021 4.315 4.340 -0.007 0.000 0.228 68 R C 2.333 178.693 176.300 0.101 0.000 1.110 68 R CA 0.440 56.584 56.100 0.074 0.000 0.973 68 R CB -0.886 29.441 30.300 0.045 0.000 0.869 68 R HN 0.386 nan 8.270 nan 0.000 0.440 69 L N 0.047 121.337 121.223 0.111 0.000 1.989 69 L HA -0.253 4.083 4.340 -0.007 0.000 0.211 69 L C 2.389 179.438 176.870 0.298 0.000 1.071 69 L CA 1.772 56.707 54.840 0.159 0.000 0.749 69 L CB -0.485 41.613 42.059 0.065 0.000 0.890 69 L HN 0.109 nan 8.230 nan 0.000 0.431 70 Y N 0.134 120.545 120.300 0.185 0.000 2.128 70 Y HA -0.328 4.218 4.550 -0.007 0.000 0.284 70 Y C 3.023 179.021 175.900 0.163 0.000 1.154 70 Y CA 1.870 60.131 58.100 0.269 0.000 1.149 70 Y CB -0.646 37.911 38.460 0.161 0.000 0.976 70 Y HN 0.261 nan 8.280 nan 0.000 0.505 71 S N -0.026 115.720 115.700 0.077 0.000 2.372 71 S HA -0.320 4.146 4.470 -0.007 0.000 0.227 71 S C 2.266 176.807 174.600 -0.099 0.000 1.044 71 S CA 1.852 60.030 58.200 -0.038 0.000 1.050 71 S CB -0.980 62.250 63.200 0.050 0.000 0.901 71 S HN 0.681 nan 8.310 nan 0.000 0.447 72 A N 1.301 124.108 122.820 -0.023 0.000 1.858 72 A HA -0.077 4.239 4.320 -0.007 0.000 0.216 72 A C 2.482 180.006 177.584 -0.100 0.000 1.190 72 A CA 2.501 54.521 52.037 -0.028 0.000 0.617 72 A CB -1.520 17.502 19.000 0.035 0.000 0.827 72 A HN 0.964 nan 8.150 nan 0.000 0.443 73 S N -0.264 115.360 115.700 -0.126 0.000 2.423 73 S HA -0.309 4.157 4.470 -0.007 0.000 0.238 73 S C 1.866 176.272 174.600 -0.323 0.000 1.028 73 S CA 1.749 59.763 58.200 -0.311 0.000 1.000 73 S CB -0.636 62.203 63.200 -0.603 0.000 0.797 73 S HN 0.700 nan 8.310 nan 0.000 0.487 74 Q N 0.758 120.349 119.800 -0.348 0.000 2.083 74 Q HA 0.136 4.472 4.340 -0.007 0.000 0.198 74 Q C 2.318 178.218 176.000 -0.166 0.000 0.969 74 Q CA 1.312 56.941 55.803 -0.290 0.000 0.838 74 Q CB -0.414 28.130 28.738 -0.323 0.000 0.900 74 Q HN 0.575 nan 8.270 nan 0.000 0.436 75 L N 0.980 122.124 121.223 -0.132 0.000 2.261 75 L HA -0.183 4.153 4.340 -0.007 0.000 0.216 75 L C 1.266 178.088 176.870 -0.080 0.000 1.114 75 L CA 0.783 55.573 54.840 -0.084 0.000 0.777 75 L CB -0.428 41.595 42.059 -0.060 0.000 0.910 75 L HN 0.276 nan 8.230 nan 0.000 0.440 108 T N 0.230 114.728 114.554 -0.093 0.000 0.541 108 T HA 0.291 4.637 4.350 -0.007 0.000 0.774 108 T C 0.979 175.584 174.700 -0.159 0.000 0.992 108 T CA 0.729 62.754 62.100 -0.126 0.000 4.077 108 T CB -1.673 67.146 68.868 -0.081 0.000 2.303 108 T HN 3.134 nan 8.240 nan 0.000 0.398 109 G N 2.372 111.061 108.800 -0.185 0.000 3.055 109 G HA2 0.283 4.239 3.960 -0.007 0.000 0.686 109 G HA3 0.283 4.239 3.960 -0.007 0.000 0.686 109 G C -2.203 172.530 174.900 -0.278 0.000 1.087 109 G CA -0.384 44.612 45.100 -0.174 0.000 0.779 109 G HN 1.150 nan 8.290 nan 0.000 0.599 110 P HA 0.261 nan 4.420 nan 0.000 0.264 110 P C 0.349 177.601 177.300 -0.078 0.000 1.183 110 P CA 0.174 63.124 63.100 -0.251 0.000 0.763 110 P CB 0.264 31.872 31.700 -0.153 0.000 0.807 111 F N 1.631 121.682 119.950 0.170 0.000 2.595 111 F HA -0.035 4.488 4.527 -0.007 0.000 0.359 111 F C 1.894 177.816 175.800 0.203 0.000 1.147 111 F CA 0.822 58.934 58.000 0.186 0.000 1.341 111 F CB -0.178 38.945 39.000 0.205 0.000 1.104 111 F HN 0.339 nan 8.300 nan 0.000 0.603 112 D N 0.898 121.486 120.400 0.314 0.000 2.346 112 D HA 0.267 4.903 4.640 -0.007 0.000 0.206 112 D C 0.339 176.725 176.300 0.143 0.000 1.001 112 D CA 0.681 54.795 54.000 0.189 0.000 0.871 112 D CB 0.453 41.328 40.800 0.125 0.000 0.943 112 D HN 0.439 nan 8.370 nan 0.000 0.518 113 A N 0.280 123.194 122.820 0.156 0.000 2.605 113 A HA 0.627 4.943 4.320 -0.007 0.000 0.294 113 A C -1.657 175.944 177.584 0.029 0.000 1.062 113 A CA -0.600 51.479 52.037 0.070 0.000 0.682 113 A CB 1.051 20.080 19.000 0.049 0.000 1.278 113 A HN 0.036 nan 8.150 nan 0.000 0.410 114 L N 0.946 122.150 121.223 -0.033 0.000 2.354 114 L HA 0.747 5.083 4.340 -0.007 0.000 0.264 114 L C -0.908 175.916 176.870 -0.077 0.000 1.008 114 L CA -0.575 54.207 54.840 -0.097 0.000 0.819 114 L CB 2.232 44.222 42.059 -0.114 0.000 1.339 114 L HN 0.637 nan 8.230 nan 0.000 0.420 115 I N 1.367 121.883 120.570 -0.090 0.000 2.499 115 I HA 0.619 4.785 4.170 -0.007 0.000 0.288 115 I C -0.514 175.541 176.117 -0.103 0.000 1.048 115 I CA -0.610 60.643 61.300 -0.079 0.000 1.062 115 I CB 2.136 40.127 38.000 -0.015 0.000 1.238 115 I HN 0.602 nan 8.210 nan 0.000 0.426 116 A N 7.772 130.494 122.820 -0.163 0.000 2.287 116 A HA 0.828 5.144 4.320 -0.007 0.000 0.317 116 A C -0.684 176.742 177.584 -0.263 0.000 1.220 116 A CA -0.381 51.554 52.037 -0.170 0.000 0.835 116 A CB 0.496 19.398 19.000 -0.163 0.000 1.180 116 A HN 0.680 nan 8.150 nan 0.000 0.500 117 I N 2.572 123.063 120.570 -0.132 0.000 2.389 117 I HA 0.635 4.801 4.170 -0.007 0.000 0.288 117 I C 0.599 176.691 176.117 -0.041 0.000 0.999 117 I CA -0.232 61.001 61.300 -0.110 0.000 1.129 117 I CB 2.201 40.259 38.000 0.097 0.000 1.288 117 I HN 0.743 nan 8.210 nan 0.000 0.444 118 G N 4.521 113.257 108.800 -0.106 0.000 2.692 118 G HA2 0.666 4.622 3.960 -0.007 0.000 0.291 118 G HA3 0.666 4.622 3.960 -0.007 0.000 0.291 118 G C -1.781 173.115 174.900 -0.007 0.000 1.423 118 G CA -0.424 44.658 45.100 -0.030 0.000 0.843 118 G HN 0.259 nan 8.290 nan 0.000 0.486 119 V N 2.004 121.956 119.914 0.064 0.000 2.445 119 V HA 0.357 4.473 4.120 -0.007 0.000 0.283 119 V C -0.801 175.363 176.094 0.117 0.000 1.014 119 V CA -0.762 61.593 62.300 0.093 0.000 0.852 119 V CB 1.221 33.119 31.823 0.125 0.000 1.021 119 V HN 0.563 nan 8.190 nan 0.000 0.435 120 L N 5.900 127.203 121.223 0.132 0.000 2.307 120 L HA 0.631 4.967 4.340 -0.007 0.000 0.282 120 L C -0.179 176.883 176.870 0.320 0.000 1.051 120 L CA -0.096 54.883 54.840 0.232 0.000 0.804 120 L CB 1.486 43.690 42.059 0.241 0.000 1.197 120 L HN 0.478 nan 8.230 nan 0.000 0.431 121 I N 3.431 124.126 120.570 0.208 0.000 2.499 121 I HA 0.261 4.427 4.170 -0.007 0.000 0.288 121 I C 0.313 176.251 176.117 -0.297 0.000 1.048 121 I CA -1.111 60.152 61.300 -0.062 0.000 1.062 121 I CB 2.183 40.189 38.000 0.009 0.000 1.238 121 I HN 0.403 nan 8.210 nan 0.000 0.426 122 K N 3.655 123.522 120.400 -0.889 0.000 2.530 122 K HA 0.085 4.401 4.320 -0.007 0.000 0.280 122 K C 0.259 176.728 176.600 -0.217 0.000 1.004 122 K CA 0.349 56.172 56.287 -0.772 0.000 1.071 122 K CB 0.750 32.834 32.500 -0.693 0.000 0.876 122 K HN 0.906 nan 8.250 nan 0.000 0.487 123 G N 2.883 111.660 108.800 -0.039 0.000 2.849 123 G HA2 0.134 4.090 3.960 -0.007 0.000 0.174 123 G HA3 0.134 4.090 3.960 -0.007 0.000 0.174 123 G C 0.302 175.214 174.900 0.021 0.000 1.370 123 G CA -0.193 44.924 45.100 0.028 0.000 1.040 123 G HN 0.657 nan 8.290 nan 0.000 0.582 124 E N -0.765 119.460 120.200 0.042 0.000 2.340 124 E HA 0.106 4.452 4.350 -0.007 0.000 0.194 124 E C 1.322 177.954 176.600 0.054 0.000 0.996 124 E CA 0.713 57.134 56.400 0.034 0.000 0.869 124 E CB 0.357 30.074 29.700 0.028 0.000 0.835 124 E HN 0.457 nan 8.360 nan 0.000 0.493 125 T N -2.009 112.594 114.554 0.082 0.000 2.876 125 T HA 0.252 4.598 4.350 -0.007 0.000 0.277 125 T C 0.868 175.665 174.700 0.161 0.000 0.997 125 T CA -0.792 61.374 62.100 0.110 0.000 0.966 125 T CB 1.049 69.983 68.868 0.110 0.000 1.312 125 T HN -0.231 nan 8.240 nan 0.000 0.598 126 M N 0.324 120.038 119.600 0.190 0.000 2.628 126 M HA 0.126 4.602 4.480 -0.007 0.000 0.232 126 M C 1.550 178.010 176.300 0.266 0.000 1.128 126 M CA 0.499 55.919 55.300 0.199 0.000 1.040 126 M CB -2.056 30.690 32.600 0.243 0.000 1.608 126 M HN 0.886 nan 8.290 nan 0.000 0.507 127 H N 0.764 119.937 119.070 0.172 0.000 2.319 127 H HA -0.241 4.311 4.556 -0.007 0.000 0.297 127 H C 1.744 177.140 175.328 0.114 0.000 1.097 127 H CA 2.476 58.605 56.048 0.136 0.000 1.285 127 H CB -0.232 29.571 29.762 0.067 0.000 1.368 127 H HN 0.307 nan 8.280 nan 0.000 0.495 128 F N 2.139 122.108 119.950 0.033 0.000 2.043 128 F HA -0.270 4.253 4.527 -0.007 0.000 0.297 128 F C 2.408 178.148 175.800 -0.100 0.000 1.118 128 F CA 2.237 60.205 58.000 -0.054 0.000 1.202 128 F CB -0.440 38.555 39.000 -0.010 0.000 0.965 128 F HN 0.419 nan 8.300 nan 0.000 0.482 129 E N -0.751 119.284 120.200 -0.276 0.000 2.110 129 E HA -0.266 4.080 4.350 -0.007 0.000 0.193 129 E C 2.190 178.516 176.600 -0.457 0.000 0.988 129 E CA 1.637 57.745 56.400 -0.488 0.000 0.804 129 E CB -1.408 28.082 29.700 -0.350 0.000 0.745 129 E HN 0.536 nan 8.360 nan 0.000 0.458 130 Y N 0.949 121.164 120.300 -0.142 0.000 2.373 130 Y HA 0.026 4.572 4.550 -0.007 0.000 0.293 130 Y C 2.337 178.181 175.900 -0.093 0.000 1.129 130 Y CA 0.494 58.533 58.100 -0.100 0.000 1.226 130 Y CB -0.181 38.233 38.460 -0.077 0.000 1.000 130 Y HN -0.017 nan 8.280 nan 0.000 0.549 131 I N -1.243 119.273 120.570 -0.089 0.000 2.400 131 I HA -0.181 3.985 4.170 -0.007 0.000 0.248 131 I C 2.484 178.561 176.117 -0.068 0.000 1.109 131 I CA 0.850 62.129 61.300 -0.036 0.000 1.425 131 I CB -0.435 37.425 38.000 -0.234 0.000 1.094 131 I HN 0.128 nan 8.210 nan 0.000 0.425 132 A N 0.569 123.230 122.820 -0.264 0.000 1.877 132 A HA -0.311 4.005 4.320 -0.007 0.000 0.216 132 A C 1.969 179.488 177.584 -0.108 0.000 1.186 132 A CA 2.442 54.322 52.037 -0.261 0.000 0.620 132 A CB -0.772 17.890 19.000 -0.563 0.000 0.822 132 A HN 0.429 nan 8.150 nan 0.000 0.443 133 D N -0.824 119.518 120.400 -0.095 0.000 2.144 133 D HA -0.082 4.553 4.640 -0.007 0.000 0.199 133 D C 2.109 178.494 176.300 0.141 0.000 0.984 133 D CA 1.636 55.656 54.000 0.033 0.000 0.834 133 D CB 0.030 40.837 40.800 0.011 0.000 0.955 133 D HN 0.353 nan 8.370 nan 0.000 0.465 134 S N -1.088 114.669 115.700 0.094 0.000 2.377 134 S HA -0.060 4.406 4.470 -0.007 0.000 0.223 134 S C 2.141 176.704 174.600 -0.060 0.000 1.030 134 S CA 0.511 58.746 58.200 0.058 0.000 0.970 134 S CB -0.069 63.229 63.200 0.163 0.000 0.830 134 S HN 0.141 nan 8.310 nan 0.000 0.473 135 V N 1.785 121.662 119.914 -0.062 0.000 2.407 135 V HA -0.145 3.971 4.120 -0.007 0.000 0.248 135 V C 2.395 178.476 176.094 -0.023 0.000 1.055 135 V CA 1.727 63.964 62.300 -0.104 0.000 1.049 135 V CB -0.851 30.938 31.823 -0.056 0.000 0.662 135 V HN 0.405 nan 8.190 nan 0.000 0.455 136 S N -0.781 114.930 115.700 0.018 0.000 2.343 136 S HA -0.241 4.225 4.470 -0.007 0.000 0.219 136 S C 1.893 176.374 174.600 -0.197 0.000 1.033 136 S CA 1.926 60.082 58.200 -0.072 0.000 1.014 136 S CB -0.422 62.667 63.200 -0.186 0.000 0.915 136 S HN 0.718 nan 8.310 nan 0.000 0.435 137 H N 0.703 119.697 119.070 -0.126 0.000 2.387 137 H HA 0.053 4.605 4.556 -0.006 0.000 0.299 137 H C 2.376 177.628 175.328 -0.127 0.000 1.090 137 H CA 1.209 57.182 56.048 -0.125 0.000 1.332 137 H CB -0.741 28.961 29.762 -0.099 0.000 1.386 137 H HN 0.419 nan 8.280 nan 0.000 0.516 138 G N 0.460 109.240 108.800 -0.035 0.000 2.446 138 G HA2 -0.240 3.716 3.960 -0.007 0.000 0.217 138 G HA3 -0.240 3.716 3.960 -0.007 0.000 0.217 138 G C 1.620 176.459 174.900 -0.101 0.000 1.168 138 G CA 0.994 46.027 45.100 -0.112 0.000 0.771 138 G HN 0.296 nan 8.290 nan 0.000 0.551 139 L N -0.553 120.618 121.223 -0.087 0.000 2.056 139 L HA -0.041 4.295 4.340 -0.007 0.000 0.207 139 L C 2.818 179.635 176.870 -0.089 0.000 1.078 139 L CA 1.333 56.133 54.840 -0.066 0.000 0.749 139 L CB -0.374 41.693 42.059 0.014 0.000 0.901 139 L HN 0.271 nan 8.230 nan 0.000 0.433 140 M N 0.166 119.688 119.600 -0.130 0.000 2.149 140 M HA -0.223 4.253 4.480 -0.007 0.000 0.261 140 M C 2.298 178.535 176.300 -0.104 0.000 1.064 140 M CA 1.732 56.942 55.300 -0.150 0.000 1.102 140 M CB -0.488 31.981 32.600 -0.218 0.000 1.369 140 M HN 0.056 nan 8.290 nan 0.000 0.408 141 R N -0.784 119.667 120.500 -0.081 0.000 2.057 141 R HA -0.077 4.259 4.340 -0.007 0.000 0.229 141 R C 1.830 178.089 176.300 -0.068 0.000 1.136 141 R CA 1.851 57.914 56.100 -0.063 0.000 0.952 141 R CB -0.578 29.693 30.300 -0.049 0.000 0.848 141 R HN 0.318 nan 8.270 nan 0.000 0.430 142 V N 1.712 121.582 119.914 -0.074 0.000 2.380 142 V HA -0.308 3.808 4.120 -0.007 0.000 0.251 142 V C 2.553 178.591 176.094 -0.093 0.000 1.063 142 V CA 2.290 64.546 62.300 -0.073 0.000 1.055 142 V CB -0.719 31.060 31.823 -0.073 0.000 0.657 142 V HN 0.514 nan 8.190 nan 0.000 0.455 143 Q N -0.266 119.476 119.800 -0.096 0.000 1.993 143 Q HA -0.197 4.139 4.340 -0.007 0.000 0.202 143 Q C 2.262 178.201 176.000 -0.102 0.000 0.984 143 Q CA 2.038 57.779 55.803 -0.105 0.000 0.837 143 Q CB -0.168 28.514 28.738 -0.093 0.000 0.902 143 Q HN 0.613 nan 8.270 nan 0.000 0.423 144 L N 0.455 121.624 121.223 -0.090 0.000 2.093 144 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 144 L C 2.032 178.860 176.870 -0.070 0.000 1.085 144 L CA 0.910 55.700 54.840 -0.084 0.000 0.755 144 L CB -0.439 41.573 42.059 -0.078 0.000 0.904 144 L HN 0.265 nan 8.230 nan 0.000 0.435 145 D N -0.519 119.844 120.400 -0.062 0.000 2.078 145 D HA -0.189 4.447 4.640 -0.007 0.000 0.193 145 D C 2.205 178.482 176.300 -0.039 0.000 0.990 145 D CA 1.709 55.684 54.000 -0.042 0.000 0.827 145 D CB -0.148 40.632 40.800 -0.033 0.000 0.975 145 D HN 0.032 nan 8.370 nan 0.000 0.451 146 T N -1.607 112.904 114.554 -0.071 0.000 2.995 146 T HA 0.117 4.463 4.350 -0.007 0.000 0.269 146 T C 1.315 175.937 174.700 -0.129 0.000 1.091 146 T CA 1.465 63.497 62.100 -0.113 0.000 1.128 146 T CB -0.342 68.364 68.868 -0.270 0.000 0.891 146 T HN 0.349 nan 8.240 nan 0.000 0.492 147 G N 0.417 109.151 108.800 -0.109 0.000 2.155 147 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.257 147 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.257 147 G C 0.099 174.948 174.900 -0.086 0.000 0.983 147 G CA 0.341 45.393 45.100 -0.079 0.000 0.676 147 G HN 0.641 nan 8.290 nan 0.000 0.528 148 V N 0.713 120.525 119.914 -0.170 0.000 2.495 148 V HA 0.501 4.616 4.120 -0.007 0.000 0.298 148 V C -1.968 174.062 176.094 -0.106 0.000 1.031 148 V CA -1.990 60.211 62.300 -0.164 0.000 0.871 148 V CB 2.161 33.744 31.823 -0.400 0.000 0.988 148 V HN 0.046 nan 8.190 nan 0.000 0.432 149 P HA 0.119 nan 4.420 nan 0.000 0.264 149 P C -0.802 176.474 177.300 -0.040 0.000 1.193 149 P CA 0.193 63.288 63.100 -0.008 0.000 0.763 149 P CB 0.522 32.251 31.700 0.049 0.000 0.810 150 V N 5.897 125.782 119.914 -0.048 0.000 2.349 150 V HA 0.191 4.307 4.120 -0.007 0.000 0.284 150 V C 0.254 176.325 176.094 -0.038 0.000 1.014 150 V CA -0.774 61.492 62.300 -0.057 0.000 0.826 150 V CB 1.035 32.816 31.823 -0.069 0.000 1.009 150 V HN 0.406 nan 8.190 nan 0.000 0.431 151 I N 4.490 125.032 120.570 -0.046 0.000 2.598 151 I HA 0.061 4.227 4.170 -0.007 0.000 0.284 151 I C 0.239 176.271 176.117 -0.141 0.000 1.140 151 I CA 0.113 61.376 61.300 -0.061 0.000 1.420 151 I CB -0.049 37.925 38.000 -0.042 0.000 1.387 151 I HN 0.540 nan 8.210 nan 0.000 0.553 152 F N 6.140 125.904 119.950 -0.310 0.000 2.566 152 F HA 0.399 4.922 4.527 -0.007 0.000 0.349 152 F C 1.139 176.486 175.800 -0.754 0.000 1.245 152 F CA -0.712 57.054 58.000 -0.389 0.000 1.169 152 F CB 0.039 38.887 39.000 -0.254 0.000 1.470 152 F HN 0.505 nan 8.300 nan 0.000 0.634 153 G N 4.782 112.835 108.800 -1.246 0.000 3.949 153 G HA2 0.384 4.340 3.960 -0.007 0.000 0.295 153 G HA3 0.384 4.340 3.960 -0.007 0.000 0.295 153 G C -0.750 173.315 174.900 -1.392 0.000 1.286 153 G CA -0.167 43.614 45.100 -2.199 0.000 1.171 153 G HN 0.334 nan 8.290 nan 0.000 0.586 154 V N 1.557 120.669 119.914 -1.336 0.000 2.398 154 V HA 0.388 4.504 4.120 -0.007 0.000 0.286 154 V C 0.091 175.882 176.094 -0.506 0.000 1.026 154 V CA -0.726 61.056 62.300 -0.862 0.000 0.868 154 V CB 1.698 32.935 31.823 -0.977 0.000 0.982 154 V HN 0.207 nan 8.190 nan 0.000 0.443 155 L N 4.863 125.997 121.223 -0.149 0.000 2.289 155 L HA 0.537 4.873 4.340 -0.007 0.000 0.285 155 L C 0.403 177.322 176.870 0.082 0.000 1.049 155 L CA -0.251 54.600 54.840 0.019 0.000 0.804 155 L CB 1.786 43.892 42.059 0.078 0.000 1.195 155 L HN 0.782 nan 8.230 nan 0.000 0.428 156 T N 0.296 114.943 114.554 0.155 0.000 3.253 156 T HA 0.519 4.865 4.350 -0.007 0.000 0.391 156 T C -0.235 174.656 174.700 0.319 0.000 1.527 156 T CA -0.545 61.741 62.100 0.311 0.000 1.268 156 T CB 0.633 69.641 68.868 0.233 0.000 1.126 156 T HN 0.160 nan 8.240 nan 0.000 0.620 157 V N 3.336 123.376 119.914 0.211 0.000 3.096 157 V HA 0.477 4.593 4.120 -0.007 0.000 0.319 157 V C 0.944 176.947 176.094 -0.153 0.000 1.082 157 V CA -0.857 61.469 62.300 0.044 0.000 1.022 157 V CB 1.848 33.686 31.823 0.024 0.000 1.103 157 V HN 0.818 nan 8.190 nan 0.000 0.455 158 L N 1.107 122.249 121.223 -0.135 0.000 2.575 158 L HA 0.271 4.607 4.340 -0.007 0.000 0.228 158 L C 0.624 177.409 176.870 -0.141 0.000 1.075 158 L CA 0.413 55.129 54.840 -0.207 0.000 0.867 158 L CB 0.523 42.505 42.059 -0.128 0.000 1.097 158 L HN 0.847 nan 8.230 nan 0.000 0.485 159 T N -5.853 108.652 114.554 -0.081 0.000 2.900 159 T HA 0.286 4.632 4.350 -0.007 0.000 0.303 159 T C -0.013 174.671 174.700 -0.027 0.000 1.142 159 T CA -0.653 61.417 62.100 -0.050 0.000 1.007 159 T CB 2.197 71.044 68.868 -0.034 0.000 1.156 159 T HN -0.126 nan 8.240 nan 0.000 0.490 160 D N 0.899 121.291 120.400 -0.014 0.000 2.133 160 D HA -0.158 4.478 4.640 -0.007 0.000 0.192 160 D C 1.531 177.829 176.300 -0.003 0.000 1.001 160 D CA 1.815 55.816 54.000 0.001 0.000 0.844 160 D CB 0.024 40.828 40.800 0.006 0.000 0.944 160 D HN 0.657 nan 8.370 nan 0.000 0.447 161 D N 0.215 120.611 120.400 -0.007 0.000 2.149 161 D HA -0.168 4.467 4.640 -0.007 0.000 0.198 161 D C 2.068 178.361 176.300 -0.011 0.000 0.990 161 D CA 0.881 54.877 54.000 -0.007 0.000 0.839 161 D CB -0.159 40.638 40.800 -0.006 0.000 0.948 161 D HN 0.450 nan 8.370 nan 0.000 0.460 162 Q N 0.524 120.317 119.800 -0.013 0.000 2.084 162 Q HA -0.099 4.237 4.340 -0.007 0.000 0.202 162 Q C 2.318 178.302 176.000 -0.027 0.000 0.978 162 Q CA 1.260 57.053 55.803 -0.016 0.000 0.844 162 Q CB -0.124 28.607 28.738 -0.011 0.000 0.898 162 Q HN 0.211 nan 8.270 nan 0.000 0.426 163 A N 1.912 124.722 122.820 -0.016 0.000 1.858 163 A HA -0.233 4.083 4.320 -0.007 0.000 0.216 163 A C 1.994 179.558 177.584 -0.034 0.000 1.190 163 A CA 1.648 53.677 52.037 -0.014 0.000 0.617 163 A CB -0.391 18.618 19.000 0.015 0.000 0.827 163 A HN 0.194 nan 8.150 nan 0.000 0.443 164 K N -0.289 120.097 120.400 -0.023 0.000 2.044 164 K HA -0.149 4.167 4.320 -0.007 0.000 0.210 164 K C 2.324 178.899 176.600 -0.041 0.000 1.049 164 K CA 1.315 57.586 56.287 -0.028 0.000 0.927 164 K CB -0.415 32.075 32.500 -0.015 0.000 0.713 164 K HN 0.455 nan 8.250 nan 0.000 0.443 165 A N 1.492 124.291 122.820 -0.035 0.000 1.883 165 A HA -0.194 4.122 4.320 -0.007 0.000 0.217 165 A C 2.064 179.610 177.584 -0.063 0.000 1.186 165 A CA 1.649 53.669 52.037 -0.028 0.000 0.624 165 A CB -0.389 18.605 19.000 -0.010 0.000 0.822 165 A HN 0.145 nan 8.150 nan 0.000 0.444 166 R N -0.475 119.940 120.500 -0.141 0.000 2.235 166 R HA 0.151 4.487 4.340 -0.007 0.000 0.213 166 R C 1.717 177.842 176.300 -0.291 0.000 1.059 166 R CA 0.982 56.872 56.100 -0.350 0.000 0.997 166 R CB -0.437 29.572 30.300 -0.486 0.000 0.884 166 R HN 0.480 nan 8.270 nan 0.000 0.462 167 A N -0.896 121.822 122.820 -0.170 0.000 2.308 167 A HA 0.405 4.721 4.320 -0.007 0.000 0.217 167 A C 1.416 178.917 177.584 -0.138 0.000 1.216 167 A CA 0.429 52.371 52.037 -0.159 0.000 0.864 167 A CB -0.157 18.788 19.000 -0.092 0.000 0.902 167 A HN 0.312 nan 8.150 nan 0.000 0.499 168 G N -1.269 107.465 108.800 -0.110 0.000 2.184 168 G HA2 -0.334 3.622 3.960 -0.007 0.000 0.264 168 G HA3 -0.334 3.622 3.960 -0.007 0.000 0.264 168 G C 1.143 176.015 174.900 -0.047 0.000 0.975 168 G CA 0.727 45.782 45.100 -0.076 0.000 0.642 168 G HN 0.626 nan 8.290 nan 0.000 0.536 169 V N 1.041 120.927 119.914 -0.047 0.000 2.255 169 V HA -0.059 4.057 4.120 -0.007 0.000 0.247 169 V C 2.020 178.103 176.094 -0.019 0.000 1.051 169 V CA 1.890 64.171 62.300 -0.031 0.000 1.018 169 V CB -0.345 31.462 31.823 -0.027 0.000 0.641 169 V HN 0.533 nan 8.190 nan 0.000 0.445 170 I N 1.266 121.827 120.570 -0.015 0.000 2.664 170 I HA -0.032 4.134 4.170 -0.007 0.000 0.284 170 I C 0.714 176.831 176.117 -0.001 0.000 1.154 170 I CA 0.234 61.531 61.300 -0.006 0.000 1.402 170 I CB -0.148 37.851 38.000 -0.002 0.000 1.395 170 I HN 0.428 nan 8.210 nan 0.000 0.545 171 E N 5.308 125.507 120.200 -0.001 0.000 2.892 171 E HA -0.139 4.207 4.350 -0.007 0.000 0.273 171 E C 1.223 177.827 176.600 0.008 0.000 0.921 171 E CA 0.840 57.241 56.400 0.002 0.000 0.968 171 E CB 0.055 29.756 29.700 0.001 0.000 0.941 171 E HN 0.968 nan 8.360 nan 0.000 0.492 172 G N 2.615 111.421 108.800 0.010 0.000 2.233 172 G HA2 -0.355 3.600 3.960 -0.007 0.000 0.270 172 G HA3 -0.355 3.600 3.960 -0.007 0.000 0.270 172 G C 0.227 175.145 174.900 0.031 0.000 1.011 172 G CA 0.666 45.776 45.100 0.017 0.000 0.762 172 G HN 0.691 nan 8.290 nan 0.000 0.511 173 S N -1.382 114.337 115.700 0.033 0.000 2.690 173 S HA 0.647 5.113 4.470 -0.007 0.000 0.291 173 S C -0.200 174.454 174.600 0.090 0.000 1.138 173 S CA -0.337 57.898 58.200 0.057 0.000 1.013 173 S CB 1.974 65.195 63.200 0.033 0.000 1.053 173 S HN 0.919 nan 8.310 nan 0.000 0.539 174 H N 1.428 120.509 119.070 0.018 0.000 2.517 174 H HA 0.453 5.005 4.556 -0.007 0.000 0.317 174 H C -0.348 175.008 175.328 0.046 0.000 1.080 174 H CA -0.389 55.668 56.048 0.015 0.000 1.301 174 H CB 0.655 30.422 29.762 0.010 0.000 1.425 174 H HN 0.653 nan 8.280 nan 0.000 0.471 175 N N 3.368 121.769 118.700 -0.499 0.000 2.408 175 N HA -0.006 4.730 4.740 -0.007 0.000 0.257 175 N C 0.126 175.149 175.510 -0.812 0.000 1.064 175 N CA 0.003 52.764 53.050 -0.482 0.000 0.952 175 N CB 0.320 38.616 38.487 -0.319 0.000 1.093 175 N HN 0.691 nan 8.380 nan 0.000 0.490 176 H N 2.165 120.709 119.070 -0.876 0.000 2.491 176 H HA 0.060 4.613 4.556 -0.006 0.000 0.290 176 H C 1.787 176.218 175.328 -1.495 0.000 1.050 176 H CA 1.186 56.634 56.048 -1.000 0.000 1.309 176 H CB -0.143 29.167 29.762 -0.754 0.000 1.392 176 H HN 0.754 nan 8.280 nan 0.000 0.554 177 G N 0.633 108.748 108.800 -1.142 0.000 2.469 177 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.219 177 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.219 177 G C 1.558 176.195 174.900 -0.439 0.000 1.150 177 G CA 0.969 45.573 45.100 -0.827 0.000 0.763 177 G HN 0.442 nan 8.290 nan 0.000 0.561 178 E N 0.480 120.460 120.200 -0.367 0.000 2.097 178 E HA -0.143 4.203 4.350 -0.007 0.000 0.196 178 E C 2.192 178.723 176.600 -0.115 0.000 1.000 178 E CA 1.238 57.534 56.400 -0.174 0.000 0.804 178 E CB -0.065 29.563 29.700 -0.120 0.000 0.740 178 E HN 0.348 nan 8.360 nan 0.000 0.454 179 D N -0.174 120.105 120.400 -0.201 0.000 2.123 179 D HA -0.171 4.465 4.640 -0.007 0.000 0.196 179 D C 1.726 178.099 176.300 0.120 0.000 0.992 179 D CA 0.880 54.850 54.000 -0.050 0.000 0.833 179 D CB -0.275 40.479 40.800 -0.076 0.000 0.954 179 D HN 0.330 nan 8.370 nan 0.000 0.455 180 W N 1.360 122.673 121.300 0.021 0.000 2.358 180 W HA 0.047 4.702 4.660 -0.007 0.000 0.303 180 W C 2.587 179.111 176.519 0.009 0.000 1.208 180 W CA 0.789 58.144 57.345 0.017 0.000 1.274 180 W CB -1.576 27.890 29.460 0.010 0.000 1.138 180 W HN 0.011 nan 8.180 nan 0.000 0.515 181 G N 0.595 109.517 108.800 0.203 0.000 2.421 181 G HA2 -0.220 3.736 3.960 -0.007 0.000 0.216 181 G HA3 -0.220 3.736 3.960 -0.007 0.000 0.216 181 G C 1.554 176.508 174.900 0.090 0.000 1.171 181 G CA 0.904 46.076 45.100 0.119 0.000 0.775 181 G HN 0.068 nan 8.290 nan 0.000 0.543 182 L N 1.385 122.655 121.223 0.078 0.000 2.012 182 L HA 0.003 4.339 4.340 -0.007 0.000 0.210 182 L C 3.247 180.150 176.870 0.055 0.000 1.073 182 L CA 1.919 56.797 54.840 0.064 0.000 0.748 182 L CB -0.879 41.216 42.059 0.059 0.000 0.891 182 L HN 0.292 nan 8.230 nan 0.000 0.431 183 A N -1.224 121.647 122.820 0.086 0.000 1.930 183 A HA -0.096 4.220 4.320 -0.007 0.000 0.217 183 A C 2.462 180.066 177.584 0.034 0.000 1.175 183 A CA 1.610 53.686 52.037 0.065 0.000 0.627 183 A CB -0.909 18.165 19.000 0.124 0.000 0.815 183 A HN 0.437 nan 8.150 nan 0.000 0.443 184 A N -0.388 122.470 122.820 0.062 0.000 1.908 184 A HA -0.058 4.258 4.320 -0.007 0.000 0.218 184 A C 2.248 179.840 177.584 0.013 0.000 1.181 184 A CA 1.981 54.043 52.037 0.042 0.000 0.627 184 A CB -1.000 18.035 19.000 0.060 0.000 0.818 184 A HN 0.395 nan 8.150 nan 0.000 0.445 185 V N -0.083 119.836 119.914 0.008 0.000 2.261 185 V HA -0.288 3.828 4.120 -0.007 0.000 0.246 185 V C 2.543 178.574 176.094 -0.106 0.000 1.047 185 V CA 2.359 64.651 62.300 -0.012 0.000 1.015 185 V CB -0.825 31.011 31.823 0.021 0.000 0.642 185 V HN 0.788 nan 8.190 nan 0.000 0.446 186 E N -0.308 119.767 120.200 -0.208 0.000 2.049 186 E HA -0.280 4.066 4.350 -0.007 0.000 0.198 186 E C 2.299 178.713 176.600 -0.311 0.000 1.007 186 E CA 1.850 57.953 56.400 -0.496 0.000 0.809 186 E CB -0.114 29.300 29.700 -0.476 0.000 0.749 186 E HN 0.356 nan 8.360 nan 0.000 0.450 187 M N 0.072 119.582 119.600 -0.149 0.000 2.159 187 M HA -0.067 4.409 4.480 -0.007 0.000 0.263 187 M C 2.427 178.692 176.300 -0.058 0.000 1.063 187 M CA 1.530 56.789 55.300 -0.068 0.000 1.110 187 M CB -1.480 31.131 32.600 0.018 0.000 1.374 187 M HN 0.289 nan 8.290 nan 0.000 0.411 188 G N -0.029 108.746 108.800 -0.042 0.000 2.446 188 G HA2 -0.122 3.834 3.960 -0.007 0.000 0.217 188 G HA3 -0.122 3.834 3.960 -0.007 0.000 0.217 188 G C 1.691 176.564 174.900 -0.045 0.000 1.168 188 G CA 1.034 46.130 45.100 -0.006 0.000 0.771 188 G HN 0.342 nan 8.290 nan 0.000 0.551 189 V N 0.736 120.596 119.914 -0.090 0.000 2.287 189 V HA -0.210 3.905 4.120 -0.007 0.000 0.248 189 V C 2.963 178.936 176.094 -0.202 0.000 1.053 189 V CA 2.240 64.479 62.300 -0.102 0.000 1.027 189 V CB -0.515 31.265 31.823 -0.073 0.000 0.646 189 V HN 0.319 nan 8.190 nan 0.000 0.447 190 R N -0.532 119.764 120.500 -0.339 0.000 2.081 190 R HA -0.163 4.173 4.340 -0.007 0.000 0.235 190 R C 2.564 178.434 176.300 -0.718 0.000 1.131 190 R CA 1.629 57.300 56.100 -0.715 0.000 0.960 190 R CB -0.430 29.309 30.300 -0.936 0.000 0.856 190 R HN 0.412 nan 8.270 nan 0.000 0.436 191 R N 1.133 121.508 120.500 -0.209 0.000 2.083 191 R HA -0.170 4.166 4.340 -0.007 0.000 0.237 191 R C 2.176 178.535 176.300 0.098 0.000 1.137 191 R CA 1.705 57.907 56.100 0.171 0.000 0.951 191 R CB -0.077 30.324 30.300 0.169 0.000 0.851 191 R HN 0.169 nan 8.270 nan 0.000 0.434 192 R N 0.279 120.780 120.500 0.002 0.000 2.094 192 R HA -0.154 4.181 4.340 -0.007 0.000 0.239 192 R C 2.047 178.345 176.300 -0.003 0.000 1.137 192 R CA 2.020 58.128 56.100 0.013 0.000 0.943 192 R CB -0.390 29.905 30.300 -0.008 0.000 0.850 192 R HN 0.360 nan 8.270 nan 0.000 0.433 193 D N -0.460 119.878 120.400 -0.103 0.000 2.123 193 D HA -0.212 4.424 4.640 -0.007 0.000 0.196 193 D C 1.814 178.117 176.300 0.006 0.000 0.992 193 D CA 0.969 54.906 54.000 -0.106 0.000 0.833 193 D CB -0.242 40.416 40.800 -0.235 0.000 0.954 193 D HN 0.312 nan 8.370 nan 0.000 0.455 194 W N 1.368 122.676 121.300 0.012 0.000 2.358 194 W HA -0.010 4.648 4.660 -0.004 0.000 0.303 194 W C 2.582 179.106 176.519 0.010 0.000 1.208 194 W CA 0.773 58.123 57.345 0.008 0.000 1.274 194 W CB -1.132 28.330 29.460 0.002 0.000 1.138 194 W HN -0.034 nan 8.180 nan 0.000 0.515 195 A N 0.233 123.199 122.820 0.244 0.000 2.070 195 A HA 0.052 4.368 4.320 -0.007 0.000 0.220 195 A C 2.072 179.717 177.584 0.103 0.000 1.159 195 A CA 2.023 54.148 52.037 0.148 0.000 0.656 195 A CB -0.774 18.297 19.000 0.120 0.000 0.800 195 A HN 0.113 nan 8.150 nan 0.000 0.453 196 A N -1.827 121.049 122.820 0.092 0.000 2.275 196 A HA 0.434 4.750 4.320 -0.007 0.000 0.212 196 A C 1.730 179.355 177.584 0.068 0.000 1.201 196 A CA 1.048 53.122 52.037 0.062 0.000 0.843 196 A CB -0.912 18.110 19.000 0.038 0.000 0.873 196 A HN 1.804 nan 8.150 nan 0.000 0.492 197 G N -0.171 108.689 108.800 0.100 0.000 2.155 197 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.257 197 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.257 197 G C 0.162 175.120 174.900 0.097 0.000 0.983 197 G CA 0.632 45.789 45.100 0.095 0.000 0.676 197 G HN 0.603 nan 8.290 nan 0.000 0.528 198 K N 1.055 121.513 120.400 0.097 0.000 2.249 198 K HA 0.543 4.859 4.320 -0.007 0.000 0.280 198 K C 0.787 177.457 176.600 0.116 0.000 1.033 198 K CA 0.484 56.814 56.287 0.072 0.000 0.946 198 K CB 1.023 33.536 32.500 0.023 0.000 1.005 198 K HN 0.414 nan 8.250 nan 0.000 0.469 199 T N 0.000 114.610 114.554 0.094 0.000 3.816 199 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 199 T CA 0.000 62.174 62.100 0.123 0.000 1.349 199 T CB 0.000 68.937 68.868 0.115 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658