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_D 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 -0.001 0.000 0.244 5 G C 0.000 174.872 174.900 -0.047 0.000 0.946 5 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 6 P HA 0.759 nan 4.420 nan 0.000 0.287 6 P C -0.525 176.761 177.300 -0.023 0.000 1.296 6 P CA -0.497 62.587 63.100 -0.027 0.000 0.811 6 P CB 1.371 33.059 31.700 -0.019 0.000 1.211 7 T N -1.262 113.292 114.554 -0.001 0.000 2.758 7 T HA 0.447 4.797 4.350 -0.001 0.000 0.285 7 T C -1.861 172.849 174.700 0.017 0.000 0.981 7 T CA -1.329 60.774 62.100 0.005 0.000 0.965 7 T CB 0.486 69.361 68.868 0.012 0.000 0.927 7 T HN 0.378 nan 8.240 nan 0.000 0.448 8 P HA 0.230 nan 4.420 nan 0.000 0.268 8 P C -0.951 176.376 177.300 0.045 0.000 1.205 8 P CA -0.285 62.832 63.100 0.028 0.000 0.771 8 P CB 0.662 32.372 31.700 0.017 0.000 0.858 9 Q N 0.925 120.769 119.800 0.074 0.000 2.331 9 Q HA 0.202 4.542 4.340 -0.001 0.000 0.249 9 Q C -1.179 174.930 176.000 0.182 0.000 0.913 9 Q CA -0.403 55.469 55.803 0.117 0.000 0.874 9 Q CB 2.474 31.330 28.738 0.197 0.000 1.384 9 Q HN 0.505 nan 8.270 nan 0.000 0.427 10 Q N 2.847 122.715 119.800 0.115 0.000 2.307 10 Q HA 0.376 4.716 4.340 -0.001 0.000 0.262 10 Q C -1.076 174.989 176.000 0.108 0.000 0.961 10 Q CA -0.243 55.635 55.803 0.126 0.000 0.882 10 Q CB 1.101 29.868 28.738 0.047 0.000 1.264 10 Q HN 0.597 nan 8.270 nan 0.000 0.446 11 H N 1.679 120.747 119.070 -0.004 0.000 2.754 11 H HA 0.091 4.647 4.556 -0.000 0.000 0.352 11 H C 0.006 175.331 175.328 -0.006 0.000 1.213 11 H CA -1.049 54.993 56.048 -0.011 0.000 1.244 11 H CB 1.766 31.516 29.762 -0.020 0.000 1.843 11 H HN 0.767 nan 8.280 nan 0.000 0.587 12 D N 1.257 121.722 120.400 0.109 0.000 2.119 12 D HA -0.108 4.532 4.640 -0.001 0.000 0.199 12 D C 1.057 177.394 176.300 0.062 0.000 0.987 12 D CA 1.875 55.910 54.000 0.058 0.000 0.858 12 D CB -0.560 40.261 40.800 0.035 0.000 1.008 12 D HN 0.989 nan 8.370 nan 0.000 0.450 13 G N -0.196 108.639 108.800 0.059 0.000 2.395 13 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.300 13 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.300 13 G C 0.773 175.699 174.900 0.043 0.000 0.998 13 G CA 1.328 46.457 45.100 0.048 0.000 1.046 13 G HN 0.516 nan 8.290 nan 0.000 0.513 14 S N -2.384 113.338 115.700 0.036 0.000 2.511 14 S HA 0.545 5.015 4.470 -0.001 0.000 0.214 14 S C 1.858 176.476 174.600 0.030 0.000 0.997 14 S CA 1.003 59.222 58.200 0.031 0.000 0.908 14 S CB 0.774 63.988 63.200 0.024 0.000 0.803 14 S HN 1.582 nan 8.310 nan 0.000 0.504 15 A N 0.730 123.567 122.820 0.029 0.000 2.423 15 A HA 0.617 4.937 4.320 -0.001 0.000 0.246 15 A C 0.102 177.707 177.584 0.034 0.000 1.278 15 A CA -0.300 51.752 52.037 0.026 0.000 0.903 15 A CB -0.165 18.846 19.000 0.019 0.000 0.997 15 A HN 0.387 nan 8.150 nan 0.000 0.510 16 L N -0.098 121.152 121.223 0.046 0.000 2.379 16 L HA 0.496 4.836 4.340 -0.001 0.000 0.269 16 L C 0.622 177.544 176.870 0.088 0.000 1.084 16 L CA -0.030 54.849 54.840 0.065 0.000 0.802 16 L CB 1.013 43.111 42.059 0.064 0.000 1.175 16 L HN 0.320 nan 8.230 nan 0.000 0.448 17 R N 3.154 123.732 120.500 0.129 0.000 2.435 17 R HA 0.543 4.882 4.340 -0.001 0.000 0.308 17 R C -1.444 175.073 176.300 0.362 0.000 0.975 17 R CA -0.586 55.632 56.100 0.197 0.000 0.867 17 R CB 0.779 31.143 30.300 0.106 0.000 1.171 17 R HN 0.424 nan 8.270 nan 0.000 0.470 18 I N 2.952 123.704 120.570 0.304 0.000 2.412 18 I HA 0.425 4.595 4.170 -0.001 0.000 0.296 18 I C 0.716 176.848 176.117 0.024 0.000 0.987 18 I CA -0.688 60.726 61.300 0.191 0.000 1.180 18 I CB 1.529 39.584 38.000 0.090 0.000 1.340 18 I HN 0.709 nan 8.210 nan 0.000 0.455 19 G N 6.484 115.034 108.800 -0.418 0.000 2.416 19 G HA2 0.748 4.708 3.960 -0.001 0.000 0.324 19 G HA3 0.748 4.708 3.960 -0.001 0.000 0.324 19 G C -0.824 173.856 174.900 -0.367 0.000 1.194 19 G CA -0.375 44.209 45.100 -0.860 0.000 0.922 19 G HN 0.460 nan 8.290 nan 0.000 0.467 20 I N 1.734 122.181 120.570 -0.205 0.000 2.498 20 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 20 I C -0.725 175.372 176.117 -0.033 0.000 1.032 20 I CA -1.073 60.183 61.300 -0.073 0.000 1.073 20 I CB 2.542 40.553 38.000 0.017 0.000 1.251 20 I HN 0.080 nan 8.210 nan 0.000 0.426 21 V N 5.387 125.286 119.914 -0.024 0.000 2.483 21 V HA 0.425 4.544 4.120 -0.001 0.000 0.297 21 V C -0.538 175.571 176.094 0.025 0.000 1.027 21 V CA -0.606 61.677 62.300 -0.028 0.000 0.855 21 V CB 1.574 33.357 31.823 -0.066 0.000 0.995 21 V HN 0.748 nan 8.190 nan 0.000 0.424 22 H N 3.151 122.219 119.070 -0.003 0.000 2.622 22 H HA 0.880 5.436 4.556 -0.000 0.000 0.363 22 H C -0.292 175.060 175.328 0.040 0.000 1.151 22 H CA -0.615 55.441 56.048 0.014 0.000 1.184 22 H CB 2.167 31.951 29.762 0.037 0.000 1.643 22 H HN 0.668 nan 8.280 nan 0.000 0.531 23 A N 2.029 124.907 122.820 0.097 0.000 2.259 23 A HA 0.370 4.690 4.320 -0.001 0.000 0.278 23 A C 0.892 178.600 177.584 0.207 0.000 1.107 23 A CA -0.707 51.391 52.037 0.102 0.000 0.828 23 A CB 0.567 19.652 19.000 0.143 0.000 1.111 23 A HN 0.876 nan 8.150 nan 0.000 0.498 24 R N -1.458 119.177 120.500 0.226 0.000 2.437 24 R HA 0.074 4.414 4.340 -0.001 0.000 0.257 24 R C -1.061 175.373 176.300 0.224 0.000 0.927 24 R CA -0.275 55.954 56.100 0.214 0.000 1.078 24 R CB 0.328 30.698 30.300 0.117 0.000 1.161 24 R HN 0.729 nan 8.270 nan 0.000 0.529 25 W N 2.273 123.624 121.300 0.084 0.000 2.238 25 W HA 0.139 4.799 4.660 -0.001 0.000 0.321 25 W C 0.433 176.998 176.519 0.076 0.000 1.293 25 W CA 0.325 57.717 57.345 0.078 0.000 1.204 25 W CB 0.462 29.976 29.460 0.090 0.000 1.167 25 W HN 0.136 nan 8.180 nan 0.000 0.553 26 N N 2.176 121.019 118.700 0.239 0.000 2.746 26 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 26 N C 0.705 176.287 175.510 0.119 0.000 1.055 26 N CA 1.043 54.192 53.050 0.166 0.000 0.699 26 N CB -0.912 37.696 38.487 0.203 0.000 0.919 26 N HN 0.686 nan 8.380 nan 0.000 0.548 27 E N -0.240 120.011 120.200 0.085 0.000 2.118 27 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 27 E C 1.867 178.493 176.600 0.042 0.000 0.992 27 E CA 2.057 58.499 56.400 0.071 0.000 0.804 27 E CB -0.115 29.615 29.700 0.049 0.000 0.741 27 E HN 0.756 nan 8.360 nan 0.000 0.458 28 T N -0.725 113.848 114.554 0.031 0.000 3.025 28 T HA -0.083 4.267 4.350 -0.001 0.000 0.270 28 T C 1.711 176.421 174.700 0.016 0.000 1.126 28 T CA 0.629 62.739 62.100 0.016 0.000 1.105 28 T CB -0.004 68.871 68.868 0.011 0.000 0.884 28 T HN 0.005 nan 8.240 nan 0.000 0.522 29 I N -0.044 120.547 120.570 0.035 0.000 3.172 29 I HA 0.209 4.378 4.170 -0.001 0.000 0.278 29 I C 2.324 178.463 176.117 0.037 0.000 1.174 29 I CA -0.052 61.268 61.300 0.033 0.000 1.445 29 I CB -0.646 37.387 38.000 0.054 0.000 1.175 29 I HN 0.183 nan 8.210 nan 0.000 0.447 30 I N 1.113 121.718 120.570 0.058 0.000 2.179 30 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 30 I C 2.583 178.683 176.117 -0.028 0.000 1.088 30 I CA 1.429 62.761 61.300 0.052 0.000 1.357 30 I CB -0.887 37.172 38.000 0.098 0.000 1.051 30 I HN 0.256 nan 8.210 nan 0.000 0.409 31 E N 0.909 121.085 120.200 -0.040 0.000 2.038 31 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 31 E C -0.187 176.375 176.600 -0.063 0.000 1.000 31 E CA 1.770 58.127 56.400 -0.071 0.000 0.803 31 E CB -1.367 28.307 29.700 -0.043 0.000 0.750 31 E HN 0.273 nan 8.360 nan 0.000 0.448 32 P HA -0.130 nan 4.420 nan 0.000 0.216 32 P C 1.718 178.968 177.300 -0.082 0.000 1.150 32 P CA 1.112 64.175 63.100 -0.061 0.000 0.837 32 P CB -0.110 31.558 31.700 -0.054 0.000 0.786 33 L N -1.564 119.621 121.223 -0.063 0.000 1.976 33 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 33 L C 2.389 179.236 176.870 -0.038 0.000 1.071 33 L CA 1.140 55.938 54.840 -0.071 0.000 0.746 33 L CB -1.247 40.852 42.059 0.066 0.000 0.890 33 L HN -0.014 nan 8.230 nan 0.000 0.432 34 L N 0.368 121.575 121.223 -0.027 0.000 2.043 34 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 34 L C 2.616 179.457 176.870 -0.048 0.000 1.075 34 L CA 2.123 56.934 54.840 -0.048 0.000 0.752 34 L CB -0.874 41.070 42.059 -0.192 0.000 0.891 34 L HN 0.208 nan 8.230 nan 0.000 0.432 35 A N -0.586 122.195 122.820 -0.065 0.000 1.865 35 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 35 A C 2.379 179.929 177.584 -0.057 0.000 1.191 35 A CA 1.903 53.906 52.037 -0.056 0.000 0.623 35 A CB -1.664 17.301 19.000 -0.058 0.000 0.826 35 A HN 0.542 nan 8.150 nan 0.000 0.444 36 G N -1.572 107.176 108.800 -0.086 0.000 2.418 36 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.217 36 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.217 36 G C 1.738 176.588 174.900 -0.083 0.000 1.158 36 G CA 1.980 47.013 45.100 -0.112 0.000 0.771 36 G HN 0.604 nan 8.290 nan 0.000 0.545 37 T N -0.314 114.209 114.554 -0.051 0.000 2.777 37 T HA -0.079 4.271 4.350 -0.001 0.000 0.266 37 T C 2.244 176.960 174.700 0.026 0.000 1.040 37 T CA 1.994 64.105 62.100 0.019 0.000 1.141 37 T CB -0.271 68.681 68.868 0.140 0.000 0.868 37 T HN 0.350 nan 8.240 nan 0.000 0.444 38 K N 0.232 120.641 120.400 0.015 0.000 2.057 38 K HA -0.011 4.309 4.320 -0.001 0.000 0.207 38 K C 2.523 179.128 176.600 0.009 0.000 1.049 38 K CA 1.170 57.468 56.287 0.017 0.000 0.931 38 K CB -0.600 31.906 32.500 0.009 0.000 0.714 38 K HN 0.420 nan 8.250 nan 0.000 0.440 39 A N 1.961 124.776 122.820 -0.008 0.000 1.849 39 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 39 A C 1.981 179.562 177.584 -0.004 0.000 1.202 39 A CA 1.902 53.931 52.037 -0.012 0.000 0.629 39 A CB -0.593 18.389 19.000 -0.030 0.000 0.834 39 A HN 0.200 nan 8.150 nan 0.000 0.447 40 K N -0.391 120.003 120.400 -0.009 0.000 2.211 40 K HA -0.076 4.244 4.320 -0.001 0.000 0.204 40 K C 1.918 178.531 176.600 0.021 0.000 1.047 40 K CA 0.961 57.250 56.287 0.003 0.000 0.935 40 K CB -0.614 31.885 32.500 -0.003 0.000 0.728 40 K HN 0.593 nan 8.250 nan 0.000 0.452 41 L N 0.333 121.573 121.223 0.027 0.000 1.976 41 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 41 L C 2.423 179.313 176.870 0.033 0.000 1.071 41 L CA 1.180 56.043 54.840 0.037 0.000 0.746 41 L CB -0.545 41.540 42.059 0.043 0.000 0.890 41 L HN 0.117 nan 8.230 nan 0.000 0.432 42 L N -0.298 120.941 121.223 0.027 0.000 2.012 42 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 42 L C 2.831 179.713 176.870 0.020 0.000 1.073 42 L CA 1.290 56.144 54.840 0.023 0.000 0.748 42 L CB -0.897 41.172 42.059 0.017 0.000 0.891 42 L HN 0.271 nan 8.230 nan 0.000 0.431 43 A N -1.228 121.601 122.820 0.016 0.000 2.084 43 A HA -0.241 4.078 4.320 -0.001 0.000 0.221 43 A C 2.127 179.723 177.584 0.020 0.000 1.161 43 A CA 1.919 53.964 52.037 0.014 0.000 0.653 43 A CB -0.999 18.006 19.000 0.009 0.000 0.802 43 A HN 0.613 nan 8.150 nan 0.000 0.457 44 C N -1.767 117.550 119.300 0.028 0.000 2.791 44 C HA 0.501 4.960 4.460 -0.001 0.000 0.270 44 C C 1.919 176.931 174.990 0.035 0.000 1.257 44 C CA 0.218 59.259 59.018 0.037 0.000 1.699 44 C CB -0.894 26.876 27.740 0.050 0.000 1.904 44 C HN 1.071 nan 8.230 nan 0.000 0.603 45 G N 0.423 109.241 108.800 0.029 0.000 2.176 45 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.232 45 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.232 45 G C 0.090 175.009 174.900 0.032 0.000 0.986 45 G CA 0.166 45.282 45.100 0.027 0.000 0.643 45 G HN 0.343 nan 8.290 nan 0.000 0.522 46 V N 1.747 121.684 119.914 0.037 0.000 2.529 46 V HA 0.211 4.331 4.120 -0.001 0.000 0.292 46 V C 1.123 177.241 176.094 0.040 0.000 1.028 46 V CA 0.182 62.508 62.300 0.044 0.000 1.074 46 V CB 1.027 32.882 31.823 0.052 0.000 0.958 46 V HN 0.339 nan 8.190 nan 0.000 0.481 47 K N 3.465 123.889 120.400 0.041 0.000 2.412 47 K HA 0.036 4.356 4.320 -0.001 0.000 0.281 47 K C 1.194 177.819 176.600 0.042 0.000 1.027 47 K CA -0.052 56.257 56.287 0.036 0.000 0.989 47 K CB 0.785 33.304 32.500 0.032 0.000 0.935 47 K HN 0.747 nan 8.250 nan 0.000 0.475 48 E N 2.490 122.711 120.200 0.036 0.000 2.136 48 E HA -0.283 4.067 4.350 -0.001 0.000 0.202 48 E C 1.463 178.091 176.600 0.047 0.000 1.019 48 E CA 2.477 58.900 56.400 0.038 0.000 0.819 48 E CB -0.067 29.651 29.700 0.030 0.000 0.739 48 E HN 0.608 nan 8.360 nan 0.000 0.458 49 S N -0.856 114.870 115.700 0.043 0.000 2.481 49 S HA -0.012 4.457 4.470 -0.001 0.000 0.231 49 S C 1.196 175.834 174.600 0.063 0.000 0.996 49 S CA 0.654 58.882 58.200 0.047 0.000 0.942 49 S CB -0.176 63.044 63.200 0.033 0.000 0.768 49 S HN 0.232 nan 8.310 nan 0.000 0.520 50 N N 1.116 119.857 118.700 0.070 0.000 2.268 50 N HA 0.349 5.088 4.740 -0.001 0.000 0.204 50 N C -0.598 175.000 175.510 0.146 0.000 1.124 50 N CA 0.135 53.243 53.050 0.096 0.000 0.838 50 N CB 0.268 38.802 38.487 0.078 0.000 0.994 50 N HN 0.522 nan 8.380 nan 0.000 0.489 51 I N 1.302 121.946 120.570 0.125 0.000 2.359 51 I HA 0.221 4.391 4.170 -0.001 0.000 0.284 51 I C -0.374 175.821 176.117 0.129 0.000 1.018 51 I CA -0.649 60.724 61.300 0.123 0.000 1.173 51 I CB 1.581 39.628 38.000 0.079 0.000 1.326 51 I HN -0.359 nan 8.210 nan 0.000 0.462 52 V N 7.402 127.417 119.914 0.168 0.000 2.509 52 V HA 0.383 4.503 4.120 -0.001 0.000 0.284 52 V C 0.042 176.167 176.094 0.052 0.000 1.047 52 V CA -0.471 61.917 62.300 0.147 0.000 0.952 52 V CB 1.997 33.992 31.823 0.286 0.000 0.988 52 V HN 0.392 nan 8.190 nan 0.000 0.469 53 V N 5.550 125.505 119.914 0.068 0.000 2.488 53 V HA 0.437 4.557 4.120 -0.001 0.000 0.293 53 V C -0.386 175.758 176.094 0.083 0.000 1.027 53 V CA -0.591 61.755 62.300 0.078 0.000 0.862 53 V CB 1.438 33.325 31.823 0.106 0.000 1.008 53 V HN 0.969 nan 8.190 nan 0.000 0.428 54 Q N 2.191 122.016 119.800 0.040 0.000 2.416 54 Q HA 0.837 5.176 4.340 -0.001 0.000 0.279 54 Q C -0.391 175.526 176.000 -0.139 0.000 1.101 54 Q CA -0.786 55.011 55.803 -0.009 0.000 0.830 54 Q CB 2.755 31.488 28.738 -0.010 0.000 1.402 54 Q HN 0.798 nan 8.270 nan 0.000 0.445 55 S N -0.712 114.858 115.700 -0.217 0.000 2.709 55 S HA 0.888 5.357 4.470 -0.001 0.000 0.302 55 S C -0.462 174.021 174.600 -0.195 0.000 1.127 55 S CA -0.652 57.282 58.200 -0.444 0.000 0.905 55 S CB 1.588 64.430 63.200 -0.596 0.000 1.151 55 S HN 0.610 nan 8.310 nan 0.000 0.510 56 V N -3.267 116.552 119.914 -0.159 0.000 3.188 56 V HA 0.649 4.769 4.120 -0.001 0.000 0.305 56 V C -2.382 173.736 176.094 0.039 0.000 1.232 56 V CA -2.071 60.212 62.300 -0.029 0.000 1.043 56 V CB 1.175 32.997 31.823 -0.002 0.000 1.068 56 V HN 0.685 nan 8.190 nan 0.000 0.439 57 P HA 0.077 nan 4.420 nan 0.000 0.212 57 P C 0.671 178.186 177.300 0.358 0.000 1.180 57 P CA 2.031 65.251 63.100 0.199 0.000 0.906 57 P CB 0.150 31.968 31.700 0.197 0.000 0.782 58 G N -1.634 107.345 108.800 0.299 0.000 2.735 58 G HA2 0.342 4.301 3.960 -0.001 0.000 0.301 58 G HA3 0.342 4.301 3.960 -0.001 0.000 0.301 58 G C 0.808 175.778 174.900 0.116 0.000 1.279 58 G CA -0.166 45.065 45.100 0.219 0.000 1.019 58 G HN -0.046 nan 8.290 nan 0.000 0.497 59 S N -0.726 114.995 115.700 0.034 0.000 2.399 59 S HA -0.108 4.362 4.470 -0.001 0.000 0.231 59 S C 1.574 176.200 174.600 0.044 0.000 1.022 59 S CA 0.862 59.071 58.200 0.015 0.000 0.983 59 S CB -0.263 62.917 63.200 -0.033 0.000 0.803 59 S HN 0.612 nan 8.310 nan 0.000 0.480 60 W N 2.433 123.687 121.300 -0.077 0.000 2.350 60 W HA -0.162 4.498 4.660 -0.000 0.000 0.289 60 W C 1.120 177.624 176.519 -0.025 0.000 1.215 60 W CA 1.451 58.763 57.345 -0.054 0.000 1.236 60 W CB -0.146 29.283 29.460 -0.051 0.000 1.130 60 W HN 0.302 nan 8.180 nan 0.000 0.541 61 E N 0.296 120.565 120.200 0.115 0.000 2.358 61 E HA -0.128 4.222 4.350 -0.001 0.000 0.195 61 E C 1.930 178.498 176.600 -0.053 0.000 1.010 61 E CA 0.441 56.865 56.400 0.039 0.000 0.856 61 E CB -0.686 29.074 29.700 0.100 0.000 0.795 61 E HN 0.065 nan 8.360 nan 0.000 0.504 62 L N 1.345 122.527 121.223 -0.068 0.000 1.963 62 L HA -0.185 4.155 4.340 -0.001 0.000 0.220 62 L C -0.729 176.076 176.870 -0.109 0.000 1.076 62 L CA 2.252 57.042 54.840 -0.084 0.000 0.772 62 L CB -1.649 40.357 42.059 -0.089 0.000 0.892 62 L HN 0.190 nan 8.230 nan 0.000 0.435 63 P HA -0.211 nan 4.420 nan 0.000 0.215 63 P C 2.031 179.258 177.300 -0.121 0.000 1.157 63 P CA 1.567 64.576 63.100 -0.150 0.000 0.868 63 P CB -0.104 31.469 31.700 -0.211 0.000 0.788 64 I N 0.415 120.901 120.570 -0.141 0.000 2.226 64 I HA -0.175 3.995 4.170 -0.001 0.000 0.245 64 I C 2.339 178.435 176.117 -0.035 0.000 1.100 64 I CA 1.417 62.670 61.300 -0.079 0.000 1.374 64 I CB -1.199 36.761 38.000 -0.067 0.000 1.057 64 I HN -0.120 nan 8.210 nan 0.000 0.413 65 A N -0.397 122.401 122.820 -0.038 0.000 1.902 65 A HA -0.131 4.189 4.320 -0.001 0.000 0.217 65 A C 2.365 179.941 177.584 -0.013 0.000 1.181 65 A CA 2.055 54.082 52.037 -0.018 0.000 0.623 65 A CB -1.225 17.759 19.000 -0.027 0.000 0.818 65 A HN 0.320 nan 8.150 nan 0.000 0.443 66 V N 0.093 119.988 119.914 -0.032 0.000 2.427 66 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 66 V C 2.703 178.816 176.094 0.031 0.000 1.051 66 V CA 2.186 64.470 62.300 -0.026 0.000 1.048 66 V CB -0.764 31.025 31.823 -0.057 0.000 0.666 66 V HN 0.747 nan 8.190 nan 0.000 0.456 67 Q N -0.189 119.624 119.800 0.021 0.000 2.084 67 Q HA -0.227 4.113 4.340 -0.001 0.000 0.202 67 Q C 2.497 178.567 176.000 0.116 0.000 0.978 67 Q CA 1.472 57.312 55.803 0.063 0.000 0.844 67 Q CB 0.010 28.761 28.738 0.021 0.000 0.898 67 Q HN 0.445 nan 8.270 nan 0.000 0.426 68 R N 0.367 120.912 120.500 0.075 0.000 2.090 68 R HA -0.020 4.320 4.340 -0.001 0.000 0.228 68 R C 2.327 178.689 176.300 0.102 0.000 1.110 68 R CA 0.429 56.575 56.100 0.075 0.000 0.973 68 R CB -0.865 29.463 30.300 0.046 0.000 0.869 68 R HN 0.386 nan 8.270 nan 0.000 0.440 69 L N 0.025 121.315 121.223 0.112 0.000 1.989 69 L HA -0.253 4.087 4.340 -0.001 0.000 0.211 69 L C 2.387 179.434 176.870 0.296 0.000 1.071 69 L CA 1.772 56.706 54.840 0.158 0.000 0.749 69 L CB -0.491 41.606 42.059 0.064 0.000 0.890 69 L HN 0.107 nan 8.230 nan 0.000 0.431 70 Y N 0.134 120.544 120.300 0.185 0.000 2.128 70 Y HA -0.331 4.219 4.550 -0.001 0.000 0.284 70 Y C 3.023 179.025 175.900 0.169 0.000 1.154 70 Y CA 1.894 60.159 58.100 0.274 0.000 1.149 70 Y CB -0.640 37.918 38.460 0.163 0.000 0.976 70 Y HN 0.261 nan 8.280 nan 0.000 0.505 71 S N -0.037 115.713 115.700 0.084 0.000 2.372 71 S HA -0.317 4.153 4.470 -0.001 0.000 0.227 71 S C 2.262 176.806 174.600 -0.093 0.000 1.044 71 S CA 1.810 59.993 58.200 -0.029 0.000 1.050 71 S CB -0.967 62.266 63.200 0.055 0.000 0.901 71 S HN 0.680 nan 8.310 nan 0.000 0.447 72 A N 1.286 124.095 122.820 -0.018 0.000 1.858 72 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 72 A C 2.478 180.003 177.584 -0.098 0.000 1.190 72 A CA 2.461 54.484 52.037 -0.025 0.000 0.617 72 A CB -1.500 17.523 19.000 0.038 0.000 0.827 72 A HN 0.949 nan 8.150 nan 0.000 0.443 73 S N -0.239 115.386 115.700 -0.124 0.000 2.420 73 S HA -0.308 4.161 4.470 -0.001 0.000 0.237 73 S C 1.872 176.273 174.600 -0.331 0.000 1.023 73 S CA 1.742 59.748 58.200 -0.323 0.000 0.991 73 S CB -0.639 62.181 63.200 -0.633 0.000 0.792 73 S HN 0.700 nan 8.310 nan 0.000 0.488 74 Q N 0.784 120.374 119.800 -0.352 0.000 2.083 74 Q HA 0.131 4.471 4.340 -0.001 0.000 0.198 74 Q C 2.322 178.222 176.000 -0.166 0.000 0.969 74 Q CA 1.320 56.950 55.803 -0.289 0.000 0.838 74 Q CB -0.427 28.122 28.738 -0.315 0.000 0.900 74 Q HN 0.572 nan 8.270 nan 0.000 0.436 75 L N 0.988 122.133 121.223 -0.131 0.000 2.261 75 L HA -0.186 4.154 4.340 -0.001 0.000 0.216 75 L C 1.267 178.089 176.870 -0.080 0.000 1.114 75 L CA 0.794 55.584 54.840 -0.084 0.000 0.777 75 L CB -0.434 41.590 42.059 -0.060 0.000 0.910 75 L HN 0.281 nan 8.230 nan 0.000 0.440 108 T N 0.242 114.738 114.554 -0.097 0.000 0.541 108 T HA 0.293 4.643 4.350 -0.001 0.000 0.774 108 T C 0.973 175.575 174.700 -0.164 0.000 0.992 108 T CA 0.692 62.714 62.100 -0.130 0.000 4.077 108 T CB -1.682 67.135 68.868 -0.084 0.000 2.303 108 T HN 3.142 nan 8.240 nan 0.000 0.398 109 G N 2.330 111.016 108.800 -0.189 0.000 3.055 109 G HA2 0.282 4.242 3.960 -0.001 0.000 0.686 109 G HA3 0.282 4.242 3.960 -0.001 0.000 0.686 109 G C -2.179 172.550 174.900 -0.285 0.000 1.087 109 G CA -0.371 44.623 45.100 -0.177 0.000 0.779 109 G HN 1.162 nan 8.290 nan 0.000 0.599 110 P HA 0.267 nan 4.420 nan 0.000 0.264 110 P C 0.363 177.612 177.300 -0.085 0.000 1.183 110 P CA 0.161 63.103 63.100 -0.263 0.000 0.763 110 P CB 0.268 31.867 31.700 -0.168 0.000 0.807 111 F N 1.622 121.664 119.950 0.153 0.000 2.595 111 F HA -0.040 4.487 4.527 -0.001 0.000 0.359 111 F C 1.893 177.817 175.800 0.205 0.000 1.147 111 F CA 0.841 58.950 58.000 0.183 0.000 1.341 111 F CB -0.192 38.933 39.000 0.208 0.000 1.104 111 F HN 0.341 nan 8.300 nan 0.000 0.603 112 D N 0.901 121.493 120.400 0.321 0.000 2.346 112 D HA 0.275 4.914 4.640 -0.001 0.000 0.206 112 D C 0.331 176.719 176.300 0.148 0.000 1.001 112 D CA 0.668 54.785 54.000 0.194 0.000 0.871 112 D CB 0.466 41.342 40.800 0.127 0.000 0.943 112 D HN 0.442 nan 8.370 nan 0.000 0.518 113 A N 0.299 123.215 122.820 0.160 0.000 2.605 113 A HA 0.621 4.941 4.320 -0.001 0.000 0.294 113 A C -1.673 175.929 177.584 0.029 0.000 1.062 113 A CA -0.604 51.476 52.037 0.072 0.000 0.682 113 A CB 1.018 20.048 19.000 0.050 0.000 1.278 113 A HN 0.035 nan 8.150 nan 0.000 0.410 114 L N 0.962 122.166 121.223 -0.031 0.000 2.354 114 L HA 0.746 5.086 4.340 -0.001 0.000 0.264 114 L C -0.889 175.937 176.870 -0.074 0.000 1.008 114 L CA -0.571 54.212 54.840 -0.095 0.000 0.819 114 L CB 2.218 44.209 42.059 -0.112 0.000 1.339 114 L HN 0.635 nan 8.230 nan 0.000 0.420 115 I N 1.414 121.932 120.570 -0.087 0.000 2.499 115 I HA 0.605 4.775 4.170 -0.001 0.000 0.288 115 I C -0.492 175.567 176.117 -0.097 0.000 1.048 115 I CA -0.603 60.653 61.300 -0.073 0.000 1.062 115 I CB 2.123 40.117 38.000 -0.009 0.000 1.238 115 I HN 0.606 nan 8.210 nan 0.000 0.426 116 A N 7.844 130.571 122.820 -0.155 0.000 2.258 116 A HA 0.817 5.136 4.320 -0.001 0.000 0.316 116 A C -0.653 176.778 177.584 -0.253 0.000 1.279 116 A CA -0.375 51.564 52.037 -0.163 0.000 0.876 116 A CB 0.451 19.357 19.000 -0.156 0.000 1.170 116 A HN 0.681 nan 8.150 nan 0.000 0.520 117 I N 2.603 123.100 120.570 -0.122 0.000 2.389 117 I HA 0.632 4.802 4.170 -0.001 0.000 0.288 117 I C 0.610 176.707 176.117 -0.032 0.000 0.999 117 I CA -0.226 61.015 61.300 -0.099 0.000 1.129 117 I CB 2.175 40.240 38.000 0.108 0.000 1.288 117 I HN 0.740 nan 8.210 nan 0.000 0.444 118 G N 4.528 113.269 108.800 -0.098 0.000 2.692 118 G HA2 0.661 4.621 3.960 -0.001 0.000 0.291 118 G HA3 0.661 4.621 3.960 -0.001 0.000 0.291 118 G C -1.783 173.117 174.900 -0.000 0.000 1.423 118 G CA -0.417 44.669 45.100 -0.024 0.000 0.843 118 G HN 0.260 nan 8.290 nan 0.000 0.486 119 V N 2.038 121.993 119.914 0.069 0.000 2.445 119 V HA 0.357 4.476 4.120 -0.001 0.000 0.283 119 V C -0.804 175.363 176.094 0.122 0.000 1.014 119 V CA -0.759 61.601 62.300 0.099 0.000 0.852 119 V CB 1.224 33.127 31.823 0.134 0.000 1.021 119 V HN 0.564 nan 8.190 nan 0.000 0.435 120 L N 5.923 127.229 121.223 0.137 0.000 2.307 120 L HA 0.634 4.973 4.340 -0.001 0.000 0.282 120 L C -0.187 176.881 176.870 0.329 0.000 1.051 120 L CA -0.096 54.887 54.840 0.238 0.000 0.804 120 L CB 1.489 43.694 42.059 0.243 0.000 1.197 120 L HN 0.478 nan 8.230 nan 0.000 0.431 121 I N 3.417 124.116 120.570 0.215 0.000 2.499 121 I HA 0.262 4.432 4.170 -0.001 0.000 0.288 121 I C 0.295 176.239 176.117 -0.289 0.000 1.048 121 I CA -1.107 60.157 61.300 -0.060 0.000 1.062 121 I CB 2.202 40.209 38.000 0.012 0.000 1.238 121 I HN 0.397 nan 8.210 nan 0.000 0.426 122 K N 3.694 123.572 120.400 -0.869 0.000 2.491 122 K HA 0.094 4.414 4.320 -0.001 0.000 0.279 122 K C 0.256 176.728 176.600 -0.214 0.000 1.026 122 K CA 0.340 56.169 56.287 -0.764 0.000 1.070 122 K CB 0.743 32.826 32.500 -0.696 0.000 0.887 122 K HN 0.903 nan 8.250 nan 0.000 0.481 123 G N 2.937 111.715 108.800 -0.038 0.000 2.849 123 G HA2 0.126 4.086 3.960 -0.001 0.000 0.174 123 G HA3 0.126 4.086 3.960 -0.001 0.000 0.174 123 G C 0.306 175.220 174.900 0.022 0.000 1.370 123 G CA -0.191 44.927 45.100 0.030 0.000 1.040 123 G HN 0.660 nan 8.290 nan 0.000 0.582 124 E N -0.766 119.459 120.200 0.043 0.000 2.340 124 E HA 0.106 4.455 4.350 -0.001 0.000 0.194 124 E C 1.300 177.933 176.600 0.054 0.000 0.996 124 E CA 0.702 57.123 56.400 0.035 0.000 0.869 124 E CB 0.358 30.076 29.700 0.030 0.000 0.835 124 E HN 0.455 nan 8.360 nan 0.000 0.493 125 T N -2.073 112.531 114.554 0.084 0.000 2.889 125 T HA 0.254 4.604 4.350 -0.001 0.000 0.278 125 T C 0.874 175.670 174.700 0.161 0.000 0.995 125 T CA -0.798 61.369 62.100 0.112 0.000 0.966 125 T CB 1.077 70.013 68.868 0.112 0.000 1.237 125 T HN -0.234 nan 8.240 nan 0.000 0.591 126 M N 0.288 120.002 119.600 0.189 0.000 2.628 126 M HA 0.119 4.598 4.480 -0.001 0.000 0.232 126 M C 1.585 178.039 176.300 0.258 0.000 1.128 126 M CA 0.542 55.958 55.300 0.194 0.000 1.040 126 M CB -2.060 30.682 32.600 0.237 0.000 1.608 126 M HN 0.892 nan 8.290 nan 0.000 0.507 127 H N 0.827 120.000 119.070 0.172 0.000 2.319 127 H HA -0.250 4.305 4.556 -0.001 0.000 0.297 127 H C 1.747 177.144 175.328 0.116 0.000 1.097 127 H CA 2.559 58.690 56.048 0.137 0.000 1.285 127 H CB -0.282 29.522 29.762 0.069 0.000 1.368 127 H HN 0.306 nan 8.280 nan 0.000 0.495 128 F N 2.136 122.102 119.950 0.027 0.000 2.043 128 F HA -0.285 4.242 4.527 -0.001 0.000 0.297 128 F C 2.419 178.157 175.800 -0.103 0.000 1.118 128 F CA 2.287 60.253 58.000 -0.057 0.000 1.202 128 F CB -0.446 38.547 39.000 -0.011 0.000 0.965 128 F HN 0.436 nan 8.300 nan 0.000 0.482 129 E N -0.791 119.246 120.200 -0.273 0.000 2.110 129 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 129 E C 2.188 178.513 176.600 -0.458 0.000 0.988 129 E CA 1.630 57.738 56.400 -0.486 0.000 0.804 129 E CB -1.395 28.098 29.700 -0.346 0.000 0.745 129 E HN 0.537 nan 8.360 nan 0.000 0.458 130 Y N 0.945 121.161 120.300 -0.140 0.000 2.373 130 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 130 Y C 2.330 178.177 175.900 -0.089 0.000 1.129 130 Y CA 0.465 58.507 58.100 -0.098 0.000 1.226 130 Y CB -0.173 38.242 38.460 -0.074 0.000 1.000 130 Y HN -0.018 nan 8.280 nan 0.000 0.549 131 I N -1.243 119.274 120.570 -0.088 0.000 2.400 131 I HA -0.182 3.988 4.170 -0.001 0.000 0.248 131 I C 2.482 178.559 176.117 -0.067 0.000 1.109 131 I CA 0.857 62.138 61.300 -0.032 0.000 1.425 131 I CB -0.432 37.430 38.000 -0.229 0.000 1.094 131 I HN 0.126 nan 8.210 nan 0.000 0.425 132 A N 0.552 123.214 122.820 -0.264 0.000 1.877 132 A HA -0.310 4.010 4.320 -0.001 0.000 0.216 132 A C 1.968 179.485 177.584 -0.111 0.000 1.186 132 A CA 2.438 54.316 52.037 -0.264 0.000 0.620 132 A CB -0.760 17.895 19.000 -0.575 0.000 0.822 132 A HN 0.430 nan 8.150 nan 0.000 0.443 133 D N -0.829 119.514 120.400 -0.096 0.000 2.117 133 D HA -0.081 4.559 4.640 -0.001 0.000 0.197 133 D C 2.114 178.498 176.300 0.140 0.000 0.987 133 D CA 1.627 55.646 54.000 0.032 0.000 0.829 133 D CB 0.032 40.842 40.800 0.016 0.000 0.961 133 D HN 0.350 nan 8.370 nan 0.000 0.460 134 S N -1.047 114.710 115.700 0.096 0.000 2.371 134 S HA -0.066 4.403 4.470 -0.001 0.000 0.224 134 S C 2.146 176.709 174.600 -0.063 0.000 1.029 134 S CA 0.542 58.777 58.200 0.058 0.000 0.978 134 S CB -0.088 63.208 63.200 0.159 0.000 0.833 134 S HN 0.143 nan 8.310 nan 0.000 0.466 135 V N 1.777 121.651 119.914 -0.067 0.000 2.407 135 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 135 V C 2.403 178.481 176.094 -0.026 0.000 1.055 135 V CA 1.735 63.970 62.300 -0.107 0.000 1.049 135 V CB -0.867 30.921 31.823 -0.059 0.000 0.662 135 V HN 0.406 nan 8.190 nan 0.000 0.455 136 S N -0.780 114.927 115.700 0.012 0.000 2.343 136 S HA -0.246 4.224 4.470 -0.001 0.000 0.219 136 S C 1.892 176.369 174.600 -0.205 0.000 1.033 136 S CA 1.953 60.105 58.200 -0.081 0.000 1.014 136 S CB -0.429 62.651 63.200 -0.199 0.000 0.915 136 S HN 0.719 nan 8.310 nan 0.000 0.435 137 H N 0.683 119.677 119.070 -0.127 0.000 2.387 137 H HA 0.046 4.601 4.556 -0.000 0.000 0.299 137 H C 2.373 177.625 175.328 -0.127 0.000 1.090 137 H CA 1.219 57.192 56.048 -0.125 0.000 1.332 137 H CB -0.731 28.972 29.762 -0.099 0.000 1.386 137 H HN 0.420 nan 8.280 nan 0.000 0.516 138 G N 0.437 109.216 108.800 -0.036 0.000 2.446 138 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 138 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 138 G C 1.614 176.453 174.900 -0.101 0.000 1.168 138 G CA 1.002 46.035 45.100 -0.113 0.000 0.771 138 G HN 0.295 nan 8.290 nan 0.000 0.551 139 L N -0.572 120.599 121.223 -0.087 0.000 2.056 139 L HA -0.030 4.310 4.340 -0.001 0.000 0.207 139 L C 2.814 179.630 176.870 -0.090 0.000 1.078 139 L CA 1.299 56.098 54.840 -0.067 0.000 0.749 139 L CB -0.376 41.690 42.059 0.012 0.000 0.901 139 L HN 0.266 nan 8.230 nan 0.000 0.433 140 M N 0.203 119.724 119.600 -0.131 0.000 2.149 140 M HA -0.224 4.255 4.480 -0.001 0.000 0.261 140 M C 2.310 178.548 176.300 -0.104 0.000 1.064 140 M CA 1.741 56.951 55.300 -0.150 0.000 1.102 140 M CB -0.498 31.972 32.600 -0.216 0.000 1.369 140 M HN 0.058 nan 8.290 nan 0.000 0.408 141 R N -0.756 119.695 120.500 -0.080 0.000 2.062 141 R HA -0.087 4.253 4.340 -0.001 0.000 0.231 141 R C 1.838 178.097 176.300 -0.069 0.000 1.136 141 R CA 1.929 57.991 56.100 -0.063 0.000 0.948 141 R CB -0.615 29.656 30.300 -0.048 0.000 0.845 141 R HN 0.320 nan 8.270 nan 0.000 0.430 142 V N 1.704 121.574 119.914 -0.074 0.000 2.380 142 V HA -0.309 3.810 4.120 -0.001 0.000 0.251 142 V C 2.562 178.599 176.094 -0.095 0.000 1.063 142 V CA 2.300 64.556 62.300 -0.074 0.000 1.055 142 V CB -0.723 31.056 31.823 -0.074 0.000 0.657 142 V HN 0.517 nan 8.190 nan 0.000 0.455 143 Q N -0.274 119.468 119.800 -0.097 0.000 1.993 143 Q HA -0.196 4.144 4.340 -0.001 0.000 0.202 143 Q C 2.268 178.207 176.000 -0.103 0.000 0.984 143 Q CA 2.030 57.769 55.803 -0.105 0.000 0.837 143 Q CB -0.168 28.514 28.738 -0.094 0.000 0.902 143 Q HN 0.613 nan 8.270 nan 0.000 0.423 144 L N 0.486 121.655 121.223 -0.091 0.000 2.093 144 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 144 L C 2.045 178.872 176.870 -0.071 0.000 1.085 144 L CA 0.960 55.750 54.840 -0.084 0.000 0.755 144 L CB -0.461 41.551 42.059 -0.078 0.000 0.904 144 L HN 0.269 nan 8.230 nan 0.000 0.435 145 D N -0.519 119.843 120.400 -0.063 0.000 2.078 145 D HA -0.190 4.450 4.640 -0.001 0.000 0.193 145 D C 2.204 178.479 176.300 -0.042 0.000 0.990 145 D CA 1.728 55.702 54.000 -0.043 0.000 0.827 145 D CB -0.164 40.615 40.800 -0.034 0.000 0.975 145 D HN 0.036 nan 8.370 nan 0.000 0.451 146 T N -1.631 112.878 114.554 -0.075 0.000 2.995 146 T HA 0.114 4.464 4.350 -0.001 0.000 0.269 146 T C 1.327 175.947 174.700 -0.133 0.000 1.091 146 T CA 1.495 63.523 62.100 -0.120 0.000 1.128 146 T CB -0.340 68.359 68.868 -0.282 0.000 0.891 146 T HN 0.352 nan 8.240 nan 0.000 0.492 147 G N 0.371 109.104 108.800 -0.111 0.000 2.148 147 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.254 147 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.254 147 G C 0.109 174.959 174.900 -0.084 0.000 0.981 147 G CA 0.334 45.386 45.100 -0.079 0.000 0.670 147 G HN 0.642 nan 8.290 nan 0.000 0.528 148 V N 0.808 120.621 119.914 -0.169 0.000 2.448 148 V HA 0.500 4.619 4.120 -0.001 0.000 0.295 148 V C -1.944 174.087 176.094 -0.105 0.000 1.025 148 V CA -1.997 60.205 62.300 -0.163 0.000 0.859 148 V CB 2.099 33.681 31.823 -0.402 0.000 0.988 148 V HN 0.046 nan 8.190 nan 0.000 0.431 149 P HA 0.113 nan 4.420 nan 0.000 0.264 149 P C -0.791 176.487 177.300 -0.038 0.000 1.193 149 P CA 0.205 63.301 63.100 -0.006 0.000 0.763 149 P CB 0.511 32.242 31.700 0.051 0.000 0.810 150 V N 5.909 125.795 119.914 -0.046 0.000 2.349 150 V HA 0.188 4.308 4.120 -0.001 0.000 0.284 150 V C 0.245 176.317 176.094 -0.036 0.000 1.014 150 V CA -0.776 61.491 62.300 -0.055 0.000 0.826 150 V CB 1.027 32.809 31.823 -0.068 0.000 1.009 150 V HN 0.406 nan 8.190 nan 0.000 0.431 151 I N 4.451 124.996 120.570 -0.043 0.000 2.668 151 I HA 0.057 4.227 4.170 -0.001 0.000 0.285 151 I C 0.250 176.287 176.117 -0.134 0.000 1.168 151 I CA 0.113 61.379 61.300 -0.057 0.000 1.424 151 I CB -0.061 37.917 38.000 -0.037 0.000 1.377 151 I HN 0.541 nan 8.210 nan 0.000 0.560 152 F N 6.146 125.911 119.950 -0.307 0.000 2.619 152 F HA 0.400 4.926 4.527 -0.001 0.000 0.350 152 F C 1.139 176.491 175.800 -0.746 0.000 1.259 152 F CA -0.752 57.017 58.000 -0.385 0.000 1.204 152 F CB 0.005 38.853 39.000 -0.253 0.000 1.556 152 F HN 0.503 nan 8.300 nan 0.000 0.650 153 G N 4.716 112.777 108.800 -1.233 0.000 3.782 153 G HA2 0.386 4.346 3.960 -0.001 0.000 0.288 153 G HA3 0.386 4.346 3.960 -0.001 0.000 0.288 153 G C -0.754 173.316 174.900 -1.384 0.000 1.300 153 G CA -0.167 43.625 45.100 -2.180 0.000 1.261 153 G HN 0.330 nan 8.290 nan 0.000 0.591 154 V N 1.549 120.658 119.914 -1.341 0.000 2.398 154 V HA 0.389 4.509 4.120 -0.001 0.000 0.286 154 V C 0.085 175.877 176.094 -0.504 0.000 1.026 154 V CA -0.734 61.050 62.300 -0.860 0.000 0.868 154 V CB 1.707 32.950 31.823 -0.967 0.000 0.982 154 V HN 0.210 nan 8.190 nan 0.000 0.443 155 L N 4.836 125.974 121.223 -0.143 0.000 2.289 155 L HA 0.537 4.877 4.340 -0.001 0.000 0.285 155 L C 0.408 177.331 176.870 0.088 0.000 1.049 155 L CA -0.255 54.602 54.840 0.027 0.000 0.804 155 L CB 1.794 43.908 42.059 0.092 0.000 1.195 155 L HN 0.781 nan 8.230 nan 0.000 0.428 156 T N 0.274 114.924 114.554 0.160 0.000 3.253 156 T HA 0.516 4.866 4.350 -0.001 0.000 0.391 156 T C -0.237 174.659 174.700 0.326 0.000 1.527 156 T CA -0.545 61.745 62.100 0.317 0.000 1.268 156 T CB 0.611 69.619 68.868 0.233 0.000 1.126 156 T HN 0.160 nan 8.240 nan 0.000 0.620 157 V N 3.357 123.401 119.914 0.218 0.000 2.966 157 V HA 0.468 4.588 4.120 -0.001 0.000 0.317 157 V C 0.973 176.978 176.094 -0.149 0.000 1.070 157 V CA -0.854 61.476 62.300 0.050 0.000 1.008 157 V CB 1.847 33.689 31.823 0.031 0.000 1.070 157 V HN 0.814 nan 8.190 nan 0.000 0.457 158 L N 1.195 122.339 121.223 -0.132 0.000 2.575 158 L HA 0.260 4.600 4.340 -0.001 0.000 0.228 158 L C 0.666 177.452 176.870 -0.139 0.000 1.075 158 L CA 0.444 55.161 54.840 -0.204 0.000 0.867 158 L CB 0.447 42.431 42.059 -0.125 0.000 1.097 158 L HN 0.848 nan 8.230 nan 0.000 0.485 159 T N -5.851 108.656 114.554 -0.078 0.000 2.900 159 T HA 0.287 4.636 4.350 -0.001 0.000 0.303 159 T C -0.004 174.682 174.700 -0.024 0.000 1.142 159 T CA -0.660 61.412 62.100 -0.047 0.000 1.007 159 T CB 2.211 71.060 68.868 -0.032 0.000 1.156 159 T HN -0.131 nan 8.240 nan 0.000 0.490 160 D N 0.892 121.286 120.400 -0.010 0.000 2.133 160 D HA -0.157 4.483 4.640 -0.001 0.000 0.192 160 D C 1.540 177.842 176.300 0.002 0.000 1.001 160 D CA 1.806 55.809 54.000 0.005 0.000 0.844 160 D CB 0.016 40.822 40.800 0.010 0.000 0.944 160 D HN 0.658 nan 8.370 nan 0.000 0.447 161 D N 0.217 120.615 120.400 -0.003 0.000 2.158 161 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 161 D C 2.071 178.368 176.300 -0.005 0.000 0.995 161 D CA 0.889 54.887 54.000 -0.003 0.000 0.846 161 D CB -0.161 40.638 40.800 -0.003 0.000 0.941 161 D HN 0.448 nan 8.370 nan 0.000 0.456 162 Q N 0.540 120.336 119.800 -0.007 0.000 2.084 162 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 162 Q C 2.331 178.321 176.000 -0.017 0.000 0.978 162 Q CA 1.288 57.085 55.803 -0.009 0.000 0.844 162 Q CB -0.139 28.595 28.738 -0.006 0.000 0.898 162 Q HN 0.213 nan 8.270 nan 0.000 0.426 163 A N 1.917 124.733 122.820 -0.007 0.000 1.865 163 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 163 A C 1.997 179.569 177.584 -0.020 0.000 1.191 163 A CA 1.722 53.758 52.037 -0.002 0.000 0.623 163 A CB -0.419 18.596 19.000 0.025 0.000 0.826 163 A HN 0.203 nan 8.150 nan 0.000 0.444 164 K N -0.318 120.076 120.400 -0.011 0.000 2.044 164 K HA -0.145 4.175 4.320 -0.001 0.000 0.210 164 K C 2.321 178.904 176.600 -0.027 0.000 1.049 164 K CA 1.299 57.576 56.287 -0.017 0.000 0.927 164 K CB -0.411 32.084 32.500 -0.008 0.000 0.713 164 K HN 0.460 nan 8.250 nan 0.000 0.443 165 A N 1.491 124.298 122.820 -0.022 0.000 1.883 165 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 165 A C 2.064 179.628 177.584 -0.033 0.000 1.186 165 A CA 1.633 53.662 52.037 -0.012 0.000 0.624 165 A CB -0.385 18.616 19.000 0.001 0.000 0.822 165 A HN 0.141 nan 8.150 nan 0.000 0.444 166 R N -0.455 119.981 120.500 -0.108 0.000 2.235 166 R HA 0.144 4.483 4.340 -0.001 0.000 0.213 166 R C 1.744 177.912 176.300 -0.219 0.000 1.059 166 R CA 1.000 56.922 56.100 -0.296 0.000 0.997 166 R CB -0.446 29.586 30.300 -0.447 0.000 0.884 166 R HN 0.482 nan 8.270 nan 0.000 0.462 167 A N -0.918 121.828 122.820 -0.124 0.000 2.308 167 A HA 0.401 4.720 4.320 -0.001 0.000 0.217 167 A C 1.429 178.946 177.584 -0.112 0.000 1.216 167 A CA 0.453 52.418 52.037 -0.120 0.000 0.864 167 A CB -0.150 18.808 19.000 -0.069 0.000 0.902 167 A HN 0.316 nan 8.150 nan 0.000 0.499 168 G N -1.294 107.455 108.800 -0.084 0.000 2.184 168 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.264 168 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.264 168 G C 1.141 176.010 174.900 -0.051 0.000 0.975 168 G CA 0.724 45.778 45.100 -0.077 0.000 0.642 168 G HN 0.617 nan 8.290 nan 0.000 0.536 169 V N 1.288 121.176 119.914 -0.044 0.000 2.233 169 V HA -0.085 4.035 4.120 -0.001 0.000 0.247 169 V C 1.905 177.988 176.094 -0.019 0.000 1.050 169 V CA 1.666 63.947 62.300 -0.030 0.000 1.010 169 V CB -0.371 31.438 31.823 -0.023 0.000 0.637 169 V HN 0.434 nan 8.190 nan 0.000 0.444 170 I N 1.855 122.417 120.570 -0.013 0.000 2.680 170 I HA 0.013 4.183 4.170 -0.001 0.000 0.286 170 I C 0.781 176.896 176.117 -0.002 0.000 1.144 170 I CA -0.033 61.264 61.300 -0.006 0.000 1.370 170 I CB -1.375 36.625 38.000 -0.000 0.000 1.420 170 I HN 0.520 nan 8.210 nan 0.000 0.540 171 E N 5.318 125.516 120.200 -0.004 0.000 3.495 171 E HA -0.091 4.259 4.350 -0.001 0.000 0.272 171 E C 1.295 177.898 176.600 0.005 0.000 0.845 171 E CA 0.970 57.368 56.400 -0.002 0.000 0.974 171 E CB -0.010 29.689 29.700 -0.002 0.000 0.919 171 E HN 0.937 nan 8.360 nan 0.000 0.556 172 G N 2.662 111.466 108.800 0.006 0.000 2.179 172 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.260 172 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.260 172 G C 0.345 175.264 174.900 0.033 0.000 0.977 172 G CA 0.367 45.477 45.100 0.017 0.000 0.641 172 G HN 0.764 nan 8.290 nan 0.000 0.533 173 S N -0.569 115.148 115.700 0.029 0.000 2.617 173 S HA 0.565 5.035 4.470 -0.001 0.000 0.269 173 S C -0.063 174.584 174.600 0.078 0.000 1.292 173 S CA -0.082 58.151 58.200 0.055 0.000 1.010 173 S CB 1.710 64.929 63.200 0.032 0.000 0.944 173 S HN 0.788 nan 8.310 nan 0.000 0.536 174 H N 1.175 120.263 119.070 0.030 0.000 2.548 174 H HA 0.398 4.953 4.556 -0.001 0.000 0.331 174 H C -0.216 175.145 175.328 0.054 0.000 1.093 174 H CA -0.281 55.787 56.048 0.033 0.000 1.367 174 H CB 0.651 30.440 29.762 0.045 0.000 1.455 174 H HN 0.649 nan 8.280 nan 0.000 0.519 175 N N 3.035 121.400 118.700 -0.558 0.000 2.420 175 N HA 0.014 4.754 4.740 -0.001 0.000 0.249 175 N C 0.025 175.221 175.510 -0.523 0.000 1.033 175 N CA -0.104 52.705 53.050 -0.401 0.000 0.944 175 N CB 0.276 38.559 38.487 -0.339 0.000 1.113 175 N HN 0.673 nan 8.380 nan 0.000 0.502 176 H N 2.100 120.844 119.070 -0.543 0.000 2.491 176 H HA 0.052 4.608 4.556 -0.000 0.000 0.290 176 H C 1.797 176.313 175.328 -1.354 0.000 1.050 176 H CA 1.234 56.858 56.048 -0.708 0.000 1.309 176 H CB -0.117 29.294 29.762 -0.586 0.000 1.392 176 H HN 0.742 nan 8.280 nan 0.000 0.554 177 G N 0.612 108.778 108.800 -1.057 0.000 2.469 177 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.219 177 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.219 177 G C 1.558 176.207 174.900 -0.418 0.000 1.150 177 G CA 0.962 45.587 45.100 -0.791 0.000 0.763 177 G HN 0.444 nan 8.290 nan 0.000 0.561 178 E N 0.479 120.464 120.200 -0.358 0.000 2.085 178 E HA -0.137 4.213 4.350 -0.001 0.000 0.194 178 E C 2.183 178.709 176.600 -0.123 0.000 0.994 178 E CA 1.219 57.502 56.400 -0.196 0.000 0.801 178 E CB -0.057 29.518 29.700 -0.207 0.000 0.743 178 E HN 0.347 nan 8.360 nan 0.000 0.453 179 D N -0.156 120.132 120.400 -0.187 0.000 2.117 179 D HA -0.170 4.470 4.640 -0.001 0.000 0.197 179 D C 1.729 178.104 176.300 0.125 0.000 0.987 179 D CA 0.872 54.848 54.000 -0.041 0.000 0.829 179 D CB -0.273 40.489 40.800 -0.063 0.000 0.961 179 D HN 0.324 nan 8.370 nan 0.000 0.460 180 W N 1.387 122.709 121.300 0.036 0.000 2.358 180 W HA 0.035 4.695 4.660 -0.000 0.000 0.303 180 W C 2.596 179.123 176.519 0.014 0.000 1.208 180 W CA 0.805 58.167 57.345 0.028 0.000 1.274 180 W CB -1.587 27.887 29.460 0.024 0.000 1.138 180 W HN 0.013 nan 8.180 nan 0.000 0.515 181 G N 0.611 109.533 108.800 0.204 0.000 2.421 181 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.216 181 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.216 181 G C 1.558 176.511 174.900 0.088 0.000 1.171 181 G CA 0.954 46.125 45.100 0.118 0.000 0.775 181 G HN 0.074 nan 8.290 nan 0.000 0.543 182 L N 1.384 122.652 121.223 0.075 0.000 2.013 182 L HA -0.014 4.326 4.340 -0.001 0.000 0.212 182 L C 3.250 180.151 176.870 0.053 0.000 1.073 182 L CA 1.951 56.828 54.840 0.060 0.000 0.753 182 L CB -0.876 41.217 42.059 0.056 0.000 0.890 182 L HN 0.294 nan 8.230 nan 0.000 0.432 183 A N -1.251 121.620 122.820 0.085 0.000 1.930 183 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 183 A C 2.461 180.065 177.584 0.034 0.000 1.175 183 A CA 1.613 53.688 52.037 0.064 0.000 0.627 183 A CB -0.919 18.156 19.000 0.124 0.000 0.815 183 A HN 0.440 nan 8.150 nan 0.000 0.443 184 A N -0.389 122.468 122.820 0.063 0.000 1.908 184 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 184 A C 2.249 179.841 177.584 0.012 0.000 1.181 184 A CA 1.997 54.059 52.037 0.043 0.000 0.627 184 A CB -1.005 18.032 19.000 0.061 0.000 0.818 184 A HN 0.398 nan 8.150 nan 0.000 0.445 185 V N -0.102 119.816 119.914 0.007 0.000 2.261 185 V HA -0.283 3.837 4.120 -0.001 0.000 0.246 185 V C 2.541 178.571 176.094 -0.107 0.000 1.047 185 V CA 2.346 64.638 62.300 -0.013 0.000 1.015 185 V CB -0.814 31.020 31.823 0.019 0.000 0.642 185 V HN 0.786 nan 8.190 nan 0.000 0.446 186 E N -0.292 119.781 120.200 -0.212 0.000 2.049 186 E HA -0.278 4.072 4.350 -0.001 0.000 0.198 186 E C 2.301 178.716 176.600 -0.308 0.000 1.007 186 E CA 1.831 57.931 56.400 -0.499 0.000 0.809 186 E CB -0.113 29.295 29.700 -0.487 0.000 0.749 186 E HN 0.352 nan 8.360 nan 0.000 0.450 187 M N 0.069 119.581 119.600 -0.148 0.000 2.159 187 M HA -0.069 4.411 4.480 -0.001 0.000 0.263 187 M C 2.419 178.685 176.300 -0.058 0.000 1.063 187 M CA 1.527 56.787 55.300 -0.067 0.000 1.110 187 M CB -1.469 31.143 32.600 0.019 0.000 1.374 187 M HN 0.288 nan 8.290 nan 0.000 0.411 188 G N -0.088 108.687 108.800 -0.041 0.000 2.421 188 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.216 188 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.216 188 G C 1.697 176.571 174.900 -0.044 0.000 1.171 188 G CA 0.989 46.087 45.100 -0.005 0.000 0.775 188 G HN 0.342 nan 8.290 nan 0.000 0.543 189 V N 0.743 120.603 119.914 -0.090 0.000 2.287 189 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 189 V C 2.958 178.931 176.094 -0.202 0.000 1.053 189 V CA 2.228 64.466 62.300 -0.102 0.000 1.027 189 V CB -0.523 31.256 31.823 -0.074 0.000 0.646 189 V HN 0.317 nan 8.190 nan 0.000 0.447 190 R N -0.507 119.789 120.500 -0.339 0.000 2.091 190 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 190 R C 2.560 178.426 176.300 -0.724 0.000 1.136 190 R CA 1.705 57.376 56.100 -0.715 0.000 0.959 190 R CB -0.446 29.300 30.300 -0.923 0.000 0.856 190 R HN 0.412 nan 8.270 nan 0.000 0.437 191 R N 1.131 121.501 120.500 -0.216 0.000 2.096 191 R HA -0.177 4.163 4.340 -0.001 0.000 0.240 191 R C 2.189 178.546 176.300 0.096 0.000 1.139 191 R CA 1.735 57.934 56.100 0.165 0.000 0.952 191 R CB -0.086 30.314 30.300 0.167 0.000 0.854 191 R HN 0.175 nan 8.270 nan 0.000 0.436 192 R N 0.244 120.743 120.500 -0.001 0.000 2.094 192 R HA -0.152 4.187 4.340 -0.001 0.000 0.239 192 R C 2.045 178.342 176.300 -0.004 0.000 1.137 192 R CA 2.002 58.109 56.100 0.011 0.000 0.943 192 R CB -0.375 29.920 30.300 -0.009 0.000 0.850 192 R HN 0.363 nan 8.270 nan 0.000 0.433 193 D N -0.477 119.860 120.400 -0.105 0.000 2.123 193 D HA -0.208 4.432 4.640 -0.001 0.000 0.196 193 D C 1.812 178.115 176.300 0.005 0.000 0.992 193 D CA 0.955 54.891 54.000 -0.107 0.000 0.833 193 D CB -0.234 40.423 40.800 -0.238 0.000 0.954 193 D HN 0.305 nan 8.370 nan 0.000 0.455 194 W N 1.400 122.707 121.300 0.013 0.000 2.358 194 W HA -0.012 4.648 4.660 -0.000 0.000 0.303 194 W C 2.586 179.111 176.519 0.010 0.000 1.208 194 W CA 0.782 58.132 57.345 0.008 0.000 1.274 194 W CB -1.149 28.313 29.460 0.003 0.000 1.138 194 W HN -0.035 nan 8.180 nan 0.000 0.515 195 A N 0.243 123.211 122.820 0.246 0.000 2.076 195 A HA 0.039 4.359 4.320 -0.001 0.000 0.220 195 A C 2.067 179.713 177.584 0.104 0.000 1.160 195 A CA 2.065 54.191 52.037 0.149 0.000 0.653 195 A CB -0.785 18.288 19.000 0.120 0.000 0.801 195 A HN 0.118 nan 8.150 nan 0.000 0.455 196 A N -1.828 121.048 122.820 0.093 0.000 2.307 196 A HA 0.436 4.756 4.320 -0.001 0.000 0.218 196 A C 1.718 179.344 177.584 0.069 0.000 1.228 196 A CA 1.039 53.113 52.037 0.062 0.000 0.857 196 A CB -0.919 18.104 19.000 0.038 0.000 0.897 196 A HN 1.812 nan 8.150 nan 0.000 0.495 197 G N -0.152 108.709 108.800 0.101 0.000 2.155 197 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.257 197 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.257 197 G C 0.155 175.113 174.900 0.097 0.000 0.983 197 G CA 0.646 45.803 45.100 0.096 0.000 0.676 197 G HN 0.602 nan 8.290 nan 0.000 0.528 198 K N 0.957 121.416 120.400 0.098 0.000 2.218 198 K HA 0.559 4.879 4.320 -0.001 0.000 0.276 198 K C 0.773 177.443 176.600 0.117 0.000 1.022 198 K CA 0.440 56.771 56.287 0.072 0.000 0.946 198 K CB 1.069 33.583 32.500 0.023 0.000 1.000 198 K HN 0.409 nan 8.250 nan 0.000 0.468 199 T N 0.000 114.611 114.554 0.095 0.000 3.816 199 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 199 T CA 0.000 62.174 62.100 0.124 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