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_G 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 0.000 174.876 174.900 -0.040 0.000 0.946 5 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 6 P HA 0.756 nan 4.420 nan 0.000 0.287 6 P C -0.514 176.772 177.300 -0.024 0.000 1.296 6 P CA -0.491 62.595 63.100 -0.023 0.000 0.811 6 P CB 1.335 33.027 31.700 -0.013 0.000 1.211 7 T N -1.248 113.305 114.554 -0.003 0.000 2.758 7 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 7 T C -1.856 172.852 174.700 0.014 0.000 0.981 7 T CA -1.324 60.776 62.100 0.001 0.000 0.965 7 T CB 0.508 69.382 68.868 0.010 0.000 0.927 7 T HN 0.382 nan 8.240 nan 0.000 0.448 8 P HA 0.236 nan 4.420 nan 0.000 0.269 8 P C -0.956 176.369 177.300 0.042 0.000 1.209 8 P CA -0.302 62.812 63.100 0.022 0.000 0.776 8 P CB 0.671 32.376 31.700 0.009 0.000 0.876 9 Q N 0.864 120.707 119.800 0.072 0.000 2.380 9 Q HA 0.196 4.536 4.340 -0.000 0.000 0.245 9 Q C -1.204 174.906 176.000 0.184 0.000 0.893 9 Q CA -0.395 55.479 55.803 0.118 0.000 0.922 9 Q CB 2.420 31.278 28.738 0.200 0.000 1.432 9 Q HN 0.507 nan 8.270 nan 0.000 0.434 10 Q N 2.887 122.757 119.800 0.116 0.000 2.307 10 Q HA 0.374 4.714 4.340 -0.000 0.000 0.262 10 Q C -1.081 174.981 176.000 0.105 0.000 0.961 10 Q CA -0.243 55.636 55.803 0.125 0.000 0.882 10 Q CB 1.085 29.851 28.738 0.047 0.000 1.264 10 Q HN 0.594 nan 8.270 nan 0.000 0.446 11 H N 1.722 120.790 119.070 -0.003 0.000 2.676 11 H HA 0.089 4.645 4.556 0.000 0.000 0.352 11 H C 0.010 175.335 175.328 -0.006 0.000 1.193 11 H CA -1.035 55.006 56.048 -0.011 0.000 1.243 11 H CB 1.791 31.541 29.762 -0.020 0.000 1.751 11 H HN 0.768 nan 8.280 nan 0.000 0.567 12 D N 1.293 121.756 120.400 0.105 0.000 2.119 12 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 12 D C 1.050 177.387 176.300 0.063 0.000 0.987 12 D CA 1.858 55.892 54.000 0.056 0.000 0.858 12 D CB -0.552 40.268 40.800 0.033 0.000 1.008 12 D HN 0.989 nan 8.370 nan 0.000 0.450 13 G N -0.186 108.650 108.800 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 0.766 175.692 174.900 0.044 0.000 0.998 13 G CA 1.324 46.453 45.100 0.049 0.000 1.046 13 G HN 0.518 nan 8.290 nan 0.000 0.513 14 S N -2.397 113.325 115.700 0.036 0.000 2.511 14 S HA 0.549 5.019 4.470 -0.000 0.000 0.214 14 S C 1.839 176.457 174.600 0.030 0.000 0.997 14 S CA 0.997 59.216 58.200 0.032 0.000 0.908 14 S CB 0.792 64.007 63.200 0.024 0.000 0.803 14 S HN 1.585 nan 8.310 nan 0.000 0.504 15 A N 0.733 123.571 122.820 0.029 0.000 2.423 15 A HA 0.621 4.941 4.320 -0.000 0.000 0.246 15 A C 0.081 177.685 177.584 0.035 0.000 1.278 15 A CA -0.299 51.754 52.037 0.026 0.000 0.903 15 A CB -0.154 18.858 19.000 0.019 0.000 0.997 15 A HN 0.387 nan 8.150 nan 0.000 0.510 16 L N -0.077 121.173 121.223 0.046 0.000 2.379 16 L HA 0.499 4.839 4.340 -0.000 0.000 0.269 16 L C 0.605 177.528 176.870 0.088 0.000 1.084 16 L CA -0.043 54.836 54.840 0.065 0.000 0.802 16 L CB 1.047 43.145 42.059 0.065 0.000 1.175 16 L HN 0.319 nan 8.230 nan 0.000 0.448 17 R N 3.226 123.803 120.500 0.128 0.000 2.435 17 R HA 0.547 4.887 4.340 -0.000 0.000 0.308 17 R C -1.446 175.067 176.300 0.355 0.000 0.975 17 R CA -0.589 55.627 56.100 0.193 0.000 0.867 17 R CB 0.794 31.155 30.300 0.101 0.000 1.171 17 R HN 0.425 nan 8.270 nan 0.000 0.470 18 I N 2.982 123.735 120.570 0.304 0.000 2.412 18 I HA 0.419 4.589 4.170 -0.000 0.000 0.296 18 I C 0.714 176.852 176.117 0.036 0.000 0.987 18 I CA -0.687 60.731 61.300 0.198 0.000 1.180 18 I CB 1.522 39.579 38.000 0.094 0.000 1.340 18 I HN 0.707 nan 8.210 nan 0.000 0.455 19 G N 6.516 115.071 108.800 -0.409 0.000 2.416 19 G HA2 0.746 4.706 3.960 -0.000 0.000 0.324 19 G HA3 0.746 4.706 3.960 -0.000 0.000 0.324 19 G C -0.806 173.872 174.900 -0.371 0.000 1.194 19 G CA -0.376 44.199 45.100 -0.876 0.000 0.922 19 G HN 0.464 nan 8.290 nan 0.000 0.467 20 I N 1.758 122.202 120.570 -0.211 0.000 2.498 20 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 20 I C -0.718 175.379 176.117 -0.034 0.000 1.032 20 I CA -1.064 60.192 61.300 -0.075 0.000 1.073 20 I CB 2.536 40.545 38.000 0.016 0.000 1.251 20 I HN 0.079 nan 8.210 nan 0.000 0.426 21 V N 5.432 125.331 119.914 -0.024 0.000 2.483 21 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 21 V C -0.525 175.588 176.094 0.031 0.000 1.027 21 V CA -0.605 61.680 62.300 -0.025 0.000 0.855 21 V CB 1.549 33.334 31.823 -0.064 0.000 0.995 21 V HN 0.745 nan 8.190 nan 0.000 0.424 22 H N 3.159 122.227 119.070 -0.003 0.000 2.622 22 H HA 0.879 5.435 4.556 0.000 0.000 0.363 22 H C -0.282 175.070 175.328 0.040 0.000 1.151 22 H CA -0.618 55.438 56.048 0.014 0.000 1.184 22 H CB 2.160 31.944 29.762 0.036 0.000 1.643 22 H HN 0.665 nan 8.280 nan 0.000 0.531 23 A N 2.038 124.922 122.820 0.107 0.000 2.259 23 A HA 0.366 4.686 4.320 -0.000 0.000 0.278 23 A C 0.893 178.603 177.584 0.210 0.000 1.107 23 A CA -0.698 51.403 52.037 0.107 0.000 0.828 23 A CB 0.554 19.643 19.000 0.147 0.000 1.111 23 A HN 0.877 nan 8.150 nan 0.000 0.498 24 R N -1.478 119.156 120.500 0.224 0.000 2.437 24 R HA 0.074 4.414 4.340 -0.000 0.000 0.257 24 R C -1.067 175.362 176.300 0.215 0.000 0.927 24 R CA -0.276 55.950 56.100 0.210 0.000 1.078 24 R CB 0.331 30.699 30.300 0.112 0.000 1.161 24 R HN 0.728 nan 8.270 nan 0.000 0.529 25 W N 2.306 123.655 121.300 0.083 0.000 2.238 25 W HA 0.136 4.796 4.660 -0.000 0.000 0.321 25 W C 0.424 176.987 176.519 0.074 0.000 1.293 25 W CA 0.344 57.735 57.345 0.077 0.000 1.204 25 W CB 0.459 29.972 29.460 0.089 0.000 1.167 25 W HN 0.138 nan 8.180 nan 0.000 0.553 26 N N 2.187 121.028 118.700 0.234 0.000 2.756 26 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 26 N C 0.710 176.290 175.510 0.116 0.000 1.062 26 N CA 1.039 54.187 53.050 0.163 0.000 0.696 26 N CB -0.927 37.680 38.487 0.201 0.000 0.946 26 N HN 0.687 nan 8.380 nan 0.000 0.548 27 E N -0.248 120.001 120.200 0.082 0.000 2.130 27 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 27 E C 1.857 178.481 176.600 0.039 0.000 0.998 27 E CA 2.057 58.497 56.400 0.068 0.000 0.806 27 E CB -0.110 29.618 29.700 0.046 0.000 0.738 27 E HN 0.754 nan 8.360 nan 0.000 0.459 28 T N -0.805 113.766 114.554 0.028 0.000 3.025 28 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 28 T C 1.707 176.414 174.700 0.012 0.000 1.126 28 T CA 0.583 62.691 62.100 0.013 0.000 1.105 28 T CB 0.005 68.879 68.868 0.009 0.000 0.884 28 T HN 0.003 nan 8.240 nan 0.000 0.522 29 I N -0.015 120.574 120.570 0.030 0.000 3.172 29 I HA 0.208 4.378 4.170 -0.000 0.000 0.278 29 I C 2.320 178.455 176.117 0.030 0.000 1.174 29 I CA -0.034 61.282 61.300 0.027 0.000 1.445 29 I CB -0.637 37.392 38.000 0.048 0.000 1.175 29 I HN 0.181 nan 8.210 nan 0.000 0.447 30 I N 1.119 121.720 120.570 0.052 0.000 2.179 30 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 30 I C 2.582 178.678 176.117 -0.034 0.000 1.088 30 I CA 1.430 62.758 61.300 0.046 0.000 1.357 30 I CB -0.882 37.174 38.000 0.093 0.000 1.051 30 I HN 0.259 nan 8.210 nan 0.000 0.409 31 E N 0.910 121.083 120.200 -0.044 0.000 2.038 31 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 31 E C -0.188 176.372 176.600 -0.066 0.000 1.000 31 E CA 1.746 58.101 56.400 -0.074 0.000 0.803 31 E CB -1.359 28.315 29.700 -0.044 0.000 0.750 31 E HN 0.275 nan 8.360 nan 0.000 0.448 32 P HA -0.129 nan 4.420 nan 0.000 0.216 32 P C 1.717 178.963 177.300 -0.090 0.000 1.150 32 P CA 1.101 64.161 63.100 -0.066 0.000 0.837 32 P CB -0.106 31.558 31.700 -0.061 0.000 0.786 33 L N -1.552 119.626 121.223 -0.075 0.000 1.976 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 33 L C 2.388 179.228 176.870 -0.050 0.000 1.071 33 L CA 1.147 55.935 54.840 -0.087 0.000 0.746 33 L CB -1.250 40.838 42.059 0.048 0.000 0.890 33 L HN -0.015 nan 8.230 nan 0.000 0.432 34 L N 0.371 121.574 121.223 -0.034 0.000 2.043 34 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 34 L C 2.610 179.449 176.870 -0.051 0.000 1.075 34 L CA 2.129 56.937 54.840 -0.054 0.000 0.752 34 L CB -0.867 41.074 42.059 -0.197 0.000 0.891 34 L HN 0.211 nan 8.230 nan 0.000 0.432 35 A N -0.606 122.173 122.820 -0.068 0.000 1.865 35 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 35 A C 2.378 179.928 177.584 -0.057 0.000 1.191 35 A CA 1.879 53.882 52.037 -0.056 0.000 0.623 35 A CB -1.656 17.309 19.000 -0.058 0.000 0.826 35 A HN 0.542 nan 8.150 nan 0.000 0.444 36 G N -1.529 107.219 108.800 -0.087 0.000 2.418 36 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 36 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 36 G C 1.744 176.595 174.900 -0.081 0.000 1.158 36 G CA 1.982 47.017 45.100 -0.109 0.000 0.771 36 G HN 0.602 nan 8.290 nan 0.000 0.545 37 T N -0.304 114.218 114.554 -0.053 0.000 2.777 37 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 37 T C 2.245 176.960 174.700 0.026 0.000 1.040 37 T CA 2.019 64.130 62.100 0.017 0.000 1.141 37 T CB -0.272 68.676 68.868 0.132 0.000 0.868 37 T HN 0.355 nan 8.240 nan 0.000 0.444 38 K N 0.197 120.606 120.400 0.015 0.000 2.057 38 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 38 K C 2.523 179.129 176.600 0.010 0.000 1.049 38 K CA 1.121 57.418 56.287 0.018 0.000 0.931 38 K CB -0.585 31.921 32.500 0.009 0.000 0.714 38 K HN 0.420 nan 8.250 nan 0.000 0.440 39 A N 2.006 124.822 122.820 -0.006 0.000 1.849 39 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 39 A C 1.975 179.559 177.584 0.000 0.000 1.202 39 A CA 1.883 53.915 52.037 -0.008 0.000 0.629 39 A CB -0.597 18.388 19.000 -0.024 0.000 0.834 39 A HN 0.196 nan 8.150 nan 0.000 0.447 40 K N -0.383 120.015 120.400 -0.003 0.000 2.218 40 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 40 K C 1.911 178.526 176.600 0.024 0.000 1.046 40 K CA 0.971 57.263 56.287 0.008 0.000 0.933 40 K CB -0.617 31.885 32.500 0.004 0.000 0.728 40 K HN 0.594 nan 8.250 nan 0.000 0.454 41 L N 0.293 121.534 121.223 0.030 0.000 1.976 41 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 41 L C 2.411 179.302 176.870 0.035 0.000 1.071 41 L CA 1.149 56.013 54.840 0.039 0.000 0.746 41 L CB -0.523 41.563 42.059 0.045 0.000 0.890 41 L HN 0.115 nan 8.230 nan 0.000 0.432 42 L N -0.303 120.937 121.223 0.028 0.000 2.012 42 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 42 L C 2.829 179.713 176.870 0.022 0.000 1.073 42 L CA 1.271 56.126 54.840 0.025 0.000 0.748 42 L CB -0.895 41.175 42.059 0.019 0.000 0.891 42 L HN 0.263 nan 8.230 nan 0.000 0.431 43 A N -1.188 121.643 122.820 0.019 0.000 2.084 43 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 43 A C 2.114 179.711 177.584 0.023 0.000 1.161 43 A CA 1.910 53.957 52.037 0.017 0.000 0.653 43 A CB -1.008 18.000 19.000 0.013 0.000 0.802 43 A HN 0.615 nan 8.150 nan 0.000 0.457 44 C N -1.701 117.618 119.300 0.030 0.000 2.754 44 C HA 0.502 4.962 4.460 -0.000 0.000 0.276 44 C C 1.916 176.928 174.990 0.036 0.000 1.264 44 C CA 0.183 59.224 59.018 0.039 0.000 1.700 44 C CB -0.930 26.841 27.740 0.052 0.000 1.885 44 C HN 1.075 nan 8.230 nan 0.000 0.607 45 G N 0.477 109.295 108.800 0.030 0.000 2.176 45 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.232 45 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.232 45 G C 0.093 175.013 174.900 0.032 0.000 0.986 45 G CA 0.181 45.297 45.100 0.028 0.000 0.643 45 G HN 0.353 nan 8.290 nan 0.000 0.522 46 V N 1.679 121.616 119.914 0.038 0.000 2.529 46 V HA 0.216 4.336 4.120 -0.000 0.000 0.292 46 V C 1.116 177.235 176.094 0.041 0.000 1.028 46 V CA 0.177 62.504 62.300 0.045 0.000 1.074 46 V CB 1.056 32.911 31.823 0.053 0.000 0.958 46 V HN 0.338 nan 8.190 nan 0.000 0.481 47 K N 3.407 123.832 120.400 0.041 0.000 2.368 47 K HA 0.049 4.369 4.320 -0.000 0.000 0.282 47 K C 1.177 177.803 176.600 0.043 0.000 1.035 47 K CA -0.079 56.230 56.287 0.037 0.000 0.973 47 K CB 0.831 33.351 32.500 0.033 0.000 0.957 47 K HN 0.745 nan 8.250 nan 0.000 0.474 48 E N 2.430 122.652 120.200 0.037 0.000 2.136 48 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 48 E C 1.455 178.083 176.600 0.047 0.000 1.019 48 E CA 2.479 58.903 56.400 0.039 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 -0.866 114.860 115.700 0.043 0.000 2.515 49 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 49 S C 1.179 175.817 174.600 0.063 0.000 0.987 49 S CA 0.630 58.859 58.200 0.047 0.000 0.936 49 S CB -0.169 63.051 63.200 0.034 0.000 0.766 49 S HN 0.230 nan 8.310 nan 0.000 0.528 50 N N 1.107 119.849 118.700 0.070 0.000 2.268 50 N HA 0.348 5.088 4.740 -0.000 0.000 0.204 50 N C -0.577 175.021 175.510 0.147 0.000 1.124 50 N CA 0.128 53.236 53.050 0.096 0.000 0.838 50 N CB 0.272 38.806 38.487 0.078 0.000 0.994 50 N HN 0.520 nan 8.380 nan 0.000 0.489 51 I N 1.325 121.970 120.570 0.125 0.000 2.359 51 I HA 0.220 4.390 4.170 -0.000 0.000 0.284 51 I C -0.366 175.829 176.117 0.130 0.000 1.018 51 I CA -0.642 60.732 61.300 0.123 0.000 1.173 51 I CB 1.554 39.602 38.000 0.080 0.000 1.326 51 I HN -0.359 nan 8.210 nan 0.000 0.462 52 V N 7.453 127.467 119.914 0.167 0.000 2.509 52 V HA 0.390 4.510 4.120 -0.000 0.000 0.284 52 V C 0.027 176.150 176.094 0.049 0.000 1.047 52 V CA -0.485 61.903 62.300 0.146 0.000 0.952 52 V CB 2.032 34.027 31.823 0.286 0.000 0.988 52 V HN 0.393 nan 8.190 nan 0.000 0.469 53 V N 5.542 125.496 119.914 0.066 0.000 2.462 53 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 53 V C -0.385 175.758 176.094 0.082 0.000 1.020 53 V CA -0.593 61.753 62.300 0.076 0.000 0.857 53 V CB 1.414 33.300 31.823 0.105 0.000 1.013 53 V HN 0.965 nan 8.190 nan 0.000 0.431 54 Q N 2.186 122.010 119.800 0.039 0.000 2.359 54 Q HA 0.836 5.176 4.340 -0.000 0.000 0.275 54 Q C -0.378 175.539 176.000 -0.139 0.000 1.082 54 Q CA -0.782 55.015 55.803 -0.010 0.000 0.849 54 Q CB 2.753 31.484 28.738 -0.011 0.000 1.377 54 Q HN 0.796 nan 8.270 nan 0.000 0.452 55 S N -0.713 114.856 115.700 -0.218 0.000 2.671 55 S HA 0.884 5.354 4.470 -0.000 0.000 0.299 55 S C -0.466 174.016 174.600 -0.197 0.000 1.116 55 S CA -0.654 57.278 58.200 -0.446 0.000 0.912 55 S CB 1.598 64.437 63.200 -0.601 0.000 1.130 55 S HN 0.608 nan 8.310 nan 0.000 0.501 56 V N -3.181 116.637 119.914 -0.160 0.000 3.188 56 V HA 0.653 4.773 4.120 -0.000 0.000 0.305 56 V C -2.372 173.745 176.094 0.038 0.000 1.232 56 V CA -2.083 60.200 62.300 -0.029 0.000 1.043 56 V CB 1.193 33.015 31.823 -0.002 0.000 1.068 56 V HN 0.687 nan 8.190 nan 0.000 0.439 57 P HA 0.073 nan 4.420 nan 0.000 0.212 57 P C 0.675 178.189 177.300 0.356 0.000 1.180 57 P CA 2.031 65.249 63.100 0.196 0.000 0.906 57 P CB 0.146 31.963 31.700 0.195 0.000 0.782 58 G N -1.631 107.350 108.800 0.302 0.000 2.735 58 G HA2 0.340 4.300 3.960 -0.000 0.000 0.301 58 G HA3 0.340 4.300 3.960 -0.000 0.000 0.301 58 G C 0.817 175.790 174.900 0.121 0.000 1.279 58 G CA -0.168 45.068 45.100 0.227 0.000 1.019 58 G HN -0.043 nan 8.290 nan 0.000 0.497 59 S N -0.729 114.995 115.700 0.039 0.000 2.399 59 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 59 S C 1.573 176.202 174.600 0.048 0.000 1.022 59 S CA 0.868 59.080 58.200 0.019 0.000 0.983 59 S CB -0.263 62.919 63.200 -0.030 0.000 0.803 59 S HN 0.613 nan 8.310 nan 0.000 0.480 60 W N 2.419 123.674 121.300 -0.075 0.000 2.350 60 W HA -0.159 4.501 4.660 -0.000 0.000 0.289 60 W C 1.097 177.602 176.519 -0.024 0.000 1.215 60 W CA 1.429 58.742 57.345 -0.054 0.000 1.236 60 W CB -0.140 29.289 29.460 -0.051 0.000 1.130 60 W HN 0.303 nan 8.180 nan 0.000 0.541 61 E N 0.274 120.548 120.200 0.123 0.000 2.358 61 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 61 E C 1.930 178.502 176.600 -0.047 0.000 1.010 61 E CA 0.422 56.850 56.400 0.047 0.000 0.856 61 E CB -0.668 29.094 29.700 0.103 0.000 0.795 61 E HN 0.065 nan 8.360 nan 0.000 0.504 62 L N 1.340 122.525 121.223 -0.063 0.000 1.956 62 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 62 L C -0.732 176.074 176.870 -0.106 0.000 1.073 62 L CA 2.220 57.012 54.840 -0.080 0.000 0.762 62 L CB -1.632 40.376 42.059 -0.085 0.000 0.889 62 L HN 0.187 nan 8.230 nan 0.000 0.433 63 P HA -0.208 nan 4.420 nan 0.000 0.215 63 P C 2.035 179.264 177.300 -0.119 0.000 1.157 63 P CA 1.543 64.554 63.100 -0.148 0.000 0.868 63 P CB -0.093 31.480 31.700 -0.211 0.000 0.788 64 I N 0.453 120.940 120.570 -0.139 0.000 2.226 64 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 64 I C 2.352 178.449 176.117 -0.033 0.000 1.100 64 I CA 1.455 62.708 61.300 -0.077 0.000 1.374 64 I CB -1.208 36.753 38.000 -0.064 0.000 1.057 64 I HN -0.119 nan 8.210 nan 0.000 0.413 65 A N -0.361 122.438 122.820 -0.035 0.000 1.902 65 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 65 A C 2.373 179.950 177.584 -0.011 0.000 1.181 65 A CA 2.152 54.179 52.037 -0.016 0.000 0.623 65 A CB -1.272 17.713 19.000 -0.025 0.000 0.818 65 A HN 0.325 nan 8.150 nan 0.000 0.443 66 V N 0.118 120.014 119.914 -0.031 0.000 2.343 66 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 66 V C 2.717 178.831 176.094 0.033 0.000 1.051 66 V CA 2.221 64.507 62.300 -0.024 0.000 1.036 66 V CB -0.790 31.000 31.823 -0.055 0.000 0.654 66 V HN 0.752 nan 8.190 nan 0.000 0.451 67 Q N -0.209 119.605 119.800 0.022 0.000 2.084 67 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 67 Q C 2.493 178.563 176.000 0.118 0.000 0.978 67 Q CA 1.494 57.335 55.803 0.064 0.000 0.844 67 Q CB 0.008 28.759 28.738 0.022 0.000 0.898 67 Q HN 0.452 nan 8.270 nan 0.000 0.426 68 R N 0.354 120.899 120.500 0.076 0.000 2.090 68 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 68 R C 2.333 178.696 176.300 0.104 0.000 1.110 68 R CA 0.430 56.576 56.100 0.077 0.000 0.973 68 R CB -0.872 29.456 30.300 0.047 0.000 0.869 68 R HN 0.384 nan 8.270 nan 0.000 0.440 69 L N 0.050 121.341 121.223 0.114 0.000 1.989 69 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 69 L C 2.389 179.438 176.870 0.299 0.000 1.071 69 L CA 1.763 56.699 54.840 0.160 0.000 0.749 69 L CB -0.481 41.618 42.059 0.066 0.000 0.890 69 L HN 0.108 nan 8.230 nan 0.000 0.431 70 Y N 0.120 120.532 120.300 0.186 0.000 2.128 70 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 70 Y C 3.021 179.020 175.900 0.164 0.000 1.154 70 Y CA 1.881 60.143 58.100 0.271 0.000 1.149 70 Y CB -0.628 37.929 38.460 0.162 0.000 0.976 70 Y HN 0.263 nan 8.280 nan 0.000 0.505 71 S N -0.032 115.720 115.700 0.086 0.000 2.372 71 S HA -0.319 4.151 4.470 -0.000 0.000 0.227 71 S C 2.267 176.810 174.600 -0.094 0.000 1.044 71 S CA 1.853 60.037 58.200 -0.027 0.000 1.050 71 S CB -0.979 62.255 63.200 0.056 0.000 0.901 71 S HN 0.679 nan 8.310 nan 0.000 0.447 72 A N 1.304 124.112 122.820 -0.020 0.000 1.858 72 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 72 A C 2.485 180.009 177.584 -0.100 0.000 1.190 72 A CA 2.496 54.517 52.037 -0.026 0.000 0.617 72 A CB -1.521 17.501 19.000 0.037 0.000 0.827 72 A HN 0.964 nan 8.150 nan 0.000 0.443 73 S N -0.246 115.377 115.700 -0.127 0.000 2.423 73 S HA -0.313 4.157 4.470 -0.000 0.000 0.238 73 S C 1.874 176.276 174.600 -0.330 0.000 1.028 73 S CA 1.761 59.768 58.200 -0.321 0.000 1.000 73 S CB -0.646 62.179 63.200 -0.625 0.000 0.797 73 S HN 0.700 nan 8.310 nan 0.000 0.487 74 Q N 0.777 120.365 119.800 -0.352 0.000 2.083 74 Q HA 0.128 4.468 4.340 -0.000 0.000 0.198 74 Q C 2.329 178.229 176.000 -0.167 0.000 0.969 74 Q CA 1.340 56.968 55.803 -0.291 0.000 0.838 74 Q CB -0.424 28.123 28.738 -0.318 0.000 0.900 74 Q HN 0.574 nan 8.270 nan 0.000 0.436 75 L N 0.988 122.132 121.223 -0.132 0.000 2.261 75 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 75 L C 1.264 178.086 176.870 -0.080 0.000 1.114 75 L CA 0.799 55.589 54.840 -0.084 0.000 0.777 75 L CB -0.432 41.590 42.059 -0.060 0.000 0.910 75 L HN 0.283 nan 8.230 nan 0.000 0.440 108 T N 0.235 114.733 114.554 -0.094 0.000 0.541 108 T HA 0.295 4.645 4.350 -0.000 0.000 0.774 108 T C 0.986 175.590 174.700 -0.160 0.000 0.992 108 T CA 0.679 62.702 62.100 -0.127 0.000 4.077 108 T CB -1.699 67.120 68.868 -0.082 0.000 2.303 108 T HN 3.143 nan 8.240 nan 0.000 0.398 109 G N 2.360 111.048 108.800 -0.187 0.000 3.055 109 G HA2 0.279 4.239 3.960 -0.000 0.000 0.686 109 G HA3 0.279 4.239 3.960 -0.000 0.000 0.686 109 G C -2.155 172.574 174.900 -0.285 0.000 1.087 109 G CA -0.371 44.623 45.100 -0.176 0.000 0.779 109 G HN 1.171 nan 8.290 nan 0.000 0.599 110 P HA 0.262 nan 4.420 nan 0.000 0.264 110 P C 0.346 177.591 177.300 -0.091 0.000 1.183 110 P CA 0.168 63.106 63.100 -0.270 0.000 0.763 110 P CB 0.268 31.861 31.700 -0.179 0.000 0.807 111 F N 1.645 121.688 119.950 0.155 0.000 2.595 111 F HA -0.035 4.492 4.527 -0.000 0.000 0.359 111 F C 1.891 177.816 175.800 0.209 0.000 1.147 111 F CA 0.827 58.938 58.000 0.185 0.000 1.341 111 F CB -0.184 38.941 39.000 0.209 0.000 1.104 111 F HN 0.339 nan 8.300 nan 0.000 0.603 112 D N 0.928 121.520 120.400 0.319 0.000 2.346 112 D HA 0.272 4.912 4.640 -0.000 0.000 0.206 112 D C 0.344 176.734 176.300 0.150 0.000 1.001 112 D CA 0.671 54.788 54.000 0.195 0.000 0.871 112 D CB 0.460 41.337 40.800 0.128 0.000 0.943 112 D HN 0.443 nan 8.370 nan 0.000 0.518 113 A N 0.260 123.178 122.820 0.163 0.000 2.605 113 A HA 0.625 4.945 4.320 -0.000 0.000 0.294 113 A C -1.677 175.928 177.584 0.035 0.000 1.062 113 A CA -0.605 51.478 52.037 0.075 0.000 0.682 113 A CB 1.017 20.049 19.000 0.053 0.000 1.278 113 A HN 0.035 nan 8.150 nan 0.000 0.410 114 L N 0.881 122.088 121.223 -0.026 0.000 2.354 114 L HA 0.748 5.088 4.340 -0.000 0.000 0.264 114 L C -0.900 175.927 176.870 -0.071 0.000 1.008 114 L CA -0.568 54.218 54.840 -0.090 0.000 0.819 114 L CB 2.226 44.220 42.059 -0.107 0.000 1.339 114 L HN 0.634 nan 8.230 nan 0.000 0.420 115 I N 1.389 121.908 120.570 -0.084 0.000 2.499 115 I HA 0.603 4.773 4.170 -0.000 0.000 0.288 115 I C -0.507 175.553 176.117 -0.096 0.000 1.048 115 I CA -0.608 60.649 61.300 -0.072 0.000 1.062 115 I CB 2.125 40.120 38.000 -0.009 0.000 1.238 115 I HN 0.605 nan 8.210 nan 0.000 0.426 116 A N 7.842 130.569 122.820 -0.154 0.000 2.271 116 A HA 0.818 5.138 4.320 -0.000 0.000 0.317 116 A C -0.652 176.781 177.584 -0.252 0.000 1.245 116 A CA -0.376 51.565 52.037 -0.160 0.000 0.857 116 A CB 0.455 19.363 19.000 -0.153 0.000 1.175 116 A HN 0.681 nan 8.150 nan 0.000 0.512 117 I N 2.608 123.106 120.570 -0.119 0.000 2.389 117 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 117 I C 0.611 176.711 176.117 -0.028 0.000 0.999 117 I CA -0.223 61.020 61.300 -0.095 0.000 1.129 117 I CB 2.168 40.233 38.000 0.109 0.000 1.288 117 I HN 0.740 nan 8.210 nan 0.000 0.444 118 G N 4.526 113.269 108.800 -0.094 0.000 2.692 118 G HA2 0.661 4.621 3.960 -0.000 0.000 0.291 118 G HA3 0.661 4.621 3.960 -0.000 0.000 0.291 118 G C -1.782 173.120 174.900 0.002 0.000 1.423 118 G CA -0.418 44.670 45.100 -0.021 0.000 0.843 118 G HN 0.259 nan 8.290 nan 0.000 0.486 119 V N 2.011 121.968 119.914 0.071 0.000 2.445 119 V HA 0.361 4.481 4.120 -0.000 0.000 0.283 119 V C -0.790 175.377 176.094 0.122 0.000 1.014 119 V CA -0.760 61.599 62.300 0.099 0.000 0.852 119 V CB 1.214 33.116 31.823 0.132 0.000 1.021 119 V HN 0.563 nan 8.190 nan 0.000 0.435 120 L N 5.900 127.205 121.223 0.137 0.000 2.307 120 L HA 0.635 4.975 4.340 -0.000 0.000 0.282 120 L C -0.186 176.878 176.870 0.323 0.000 1.051 120 L CA -0.110 54.872 54.840 0.237 0.000 0.804 120 L CB 1.517 43.724 42.059 0.247 0.000 1.197 120 L HN 0.478 nan 8.230 nan 0.000 0.431 121 I N 3.370 124.067 120.570 0.211 0.000 2.499 121 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 121 I C 0.300 176.243 176.117 -0.289 0.000 1.048 121 I CA -1.105 60.159 61.300 -0.060 0.000 1.062 121 I CB 2.209 40.215 38.000 0.011 0.000 1.238 121 I HN 0.403 nan 8.210 nan 0.000 0.426 122 K N 3.656 123.530 120.400 -0.878 0.000 2.530 122 K HA 0.088 4.408 4.320 -0.000 0.000 0.280 122 K C 0.262 176.734 176.600 -0.213 0.000 1.004 122 K CA 0.349 56.176 56.287 -0.766 0.000 1.071 122 K CB 0.756 32.837 32.500 -0.699 0.000 0.876 122 K HN 0.908 nan 8.250 nan 0.000 0.487 123 G N 2.891 111.669 108.800 -0.037 0.000 2.945 123 G HA2 0.132 4.092 3.960 -0.000 0.000 0.156 123 G HA3 0.132 4.092 3.960 -0.000 0.000 0.156 123 G C 0.290 175.203 174.900 0.023 0.000 1.375 123 G CA -0.194 44.924 45.100 0.030 0.000 1.039 123 G HN 0.658 nan 8.290 nan 0.000 0.586 124 E N -0.766 119.459 120.200 0.043 0.000 2.364 124 E HA 0.109 4.459 4.350 -0.000 0.000 0.196 124 E C 1.283 177.915 176.600 0.055 0.000 0.990 124 E CA 0.673 57.094 56.400 0.035 0.000 0.886 124 E CB 0.392 30.110 29.700 0.029 0.000 0.866 124 E HN 0.456 nan 8.360 nan 0.000 0.493 125 T N -2.068 112.536 114.554 0.084 0.000 2.889 125 T HA 0.254 4.604 4.350 -0.000 0.000 0.278 125 T C 0.877 175.675 174.700 0.163 0.000 0.995 125 T CA -0.795 61.373 62.100 0.113 0.000 0.966 125 T CB 1.065 70.001 68.868 0.113 0.000 1.237 125 T HN -0.235 nan 8.240 nan 0.000 0.591 126 M N 0.282 119.997 119.600 0.191 0.000 2.628 126 M HA 0.119 4.599 4.480 -0.000 0.000 0.232 126 M C 1.585 178.043 176.300 0.263 0.000 1.128 126 M CA 0.541 55.961 55.300 0.199 0.000 1.040 126 M CB -2.057 30.691 32.600 0.246 0.000 1.608 126 M HN 0.890 nan 8.290 nan 0.000 0.507 127 H N 0.802 119.976 119.070 0.174 0.000 2.319 127 H HA -0.249 4.307 4.556 -0.000 0.000 0.297 127 H C 1.748 177.146 175.328 0.116 0.000 1.097 127 H CA 2.543 58.673 56.048 0.137 0.000 1.285 127 H CB -0.268 29.535 29.762 0.069 0.000 1.368 127 H HN 0.308 nan 8.280 nan 0.000 0.495 128 F N 2.117 122.086 119.950 0.031 0.000 2.043 128 F HA -0.275 4.252 4.527 0.000 0.000 0.297 128 F C 2.411 178.150 175.800 -0.101 0.000 1.118 128 F CA 2.249 60.216 58.000 -0.054 0.000 1.202 128 F CB -0.431 38.563 39.000 -0.010 0.000 0.965 128 F HN 0.427 nan 8.300 nan 0.000 0.482 129 E N -0.744 119.289 120.200 -0.278 0.000 2.110 129 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 129 E C 2.192 178.514 176.600 -0.462 0.000 0.988 129 E CA 1.635 57.741 56.400 -0.491 0.000 0.804 129 E CB -1.419 28.070 29.700 -0.351 0.000 0.745 129 E HN 0.535 nan 8.360 nan 0.000 0.458 130 Y N 0.959 121.174 120.300 -0.142 0.000 2.352 130 Y HA 0.022 4.572 4.550 0.000 0.000 0.292 130 Y C 2.334 178.178 175.900 -0.092 0.000 1.136 130 Y CA 0.497 58.537 58.100 -0.100 0.000 1.227 130 Y CB -0.187 38.227 38.460 -0.077 0.000 0.991 130 Y HN -0.015 nan 8.280 nan 0.000 0.545 131 I N -1.257 119.259 120.570 -0.090 0.000 2.400 131 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 131 I C 2.488 178.565 176.117 -0.067 0.000 1.109 131 I CA 0.854 62.133 61.300 -0.035 0.000 1.425 131 I CB -0.441 37.418 38.000 -0.234 0.000 1.094 131 I HN 0.127 nan 8.210 nan 0.000 0.425 132 A N 0.551 123.211 122.820 -0.266 0.000 1.877 132 A HA -0.313 4.007 4.320 -0.000 0.000 0.216 132 A C 1.966 179.483 177.584 -0.112 0.000 1.186 132 A CA 2.451 54.329 52.037 -0.264 0.000 0.620 132 A CB -0.771 17.884 19.000 -0.575 0.000 0.822 132 A HN 0.431 nan 8.150 nan 0.000 0.443 133 D N -0.817 119.524 120.400 -0.099 0.000 2.144 133 D HA -0.081 4.559 4.640 -0.000 0.000 0.199 133 D C 2.111 178.495 176.300 0.140 0.000 0.984 133 D CA 1.634 55.652 54.000 0.030 0.000 0.834 133 D CB 0.031 40.838 40.800 0.011 0.000 0.955 133 D HN 0.355 nan 8.370 nan 0.000 0.465 134 S N -1.078 114.678 115.700 0.094 0.000 2.395 134 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 134 S C 2.138 176.698 174.600 -0.066 0.000 1.027 134 S CA 0.491 58.724 58.200 0.055 0.000 0.965 134 S CB -0.054 63.240 63.200 0.157 0.000 0.812 134 S HN 0.140 nan 8.310 nan 0.000 0.482 135 V N 1.763 121.637 119.914 -0.067 0.000 2.427 135 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 135 V C 2.390 178.467 176.094 -0.029 0.000 1.051 135 V CA 1.680 63.915 62.300 -0.109 0.000 1.048 135 V CB -0.829 30.960 31.823 -0.057 0.000 0.666 135 V HN 0.403 nan 8.190 nan 0.000 0.456 136 S N -0.777 114.927 115.700 0.007 0.000 2.343 136 S HA -0.239 4.231 4.470 -0.000 0.000 0.219 136 S C 1.893 176.365 174.600 -0.212 0.000 1.033 136 S CA 1.915 60.061 58.200 -0.090 0.000 1.014 136 S CB -0.414 62.665 63.200 -0.202 0.000 0.915 136 S HN 0.715 nan 8.310 nan 0.000 0.435 137 H N 0.709 119.699 119.070 -0.132 0.000 2.387 137 H HA 0.040 4.596 4.556 0.000 0.000 0.299 137 H C 2.381 177.631 175.328 -0.131 0.000 1.090 137 H CA 1.248 57.218 56.048 -0.129 0.000 1.332 137 H CB -0.753 28.948 29.762 -0.102 0.000 1.386 137 H HN 0.421 nan 8.280 nan 0.000 0.516 138 G N 0.474 109.250 108.800 -0.040 0.000 2.446 138 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.217 138 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.217 138 G C 1.620 176.457 174.900 -0.105 0.000 1.168 138 G CA 1.044 46.074 45.100 -0.116 0.000 0.771 138 G HN 0.297 nan 8.290 nan 0.000 0.551 139 L N -0.563 120.605 121.223 -0.091 0.000 2.056 139 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 139 L C 2.818 179.632 176.870 -0.094 0.000 1.078 139 L CA 1.339 56.136 54.840 -0.071 0.000 0.749 139 L CB -0.376 41.688 42.059 0.008 0.000 0.901 139 L HN 0.274 nan 8.230 nan 0.000 0.433 140 M N 0.176 119.694 119.600 -0.136 0.000 2.149 140 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 140 M C 2.305 178.540 176.300 -0.107 0.000 1.064 140 M CA 1.731 56.938 55.300 -0.154 0.000 1.102 140 M CB -0.486 31.981 32.600 -0.221 0.000 1.369 140 M HN 0.057 nan 8.290 nan 0.000 0.408 141 R N -0.748 119.702 120.500 -0.084 0.000 2.057 141 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 141 R C 1.834 178.091 176.300 -0.070 0.000 1.136 141 R CA 1.907 57.968 56.100 -0.065 0.000 0.952 141 R CB -0.621 29.649 30.300 -0.050 0.000 0.848 141 R HN 0.316 nan 8.270 nan 0.000 0.430 142 V N 1.726 121.595 119.914 -0.075 0.000 2.380 142 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 142 V C 2.561 178.597 176.094 -0.096 0.000 1.063 142 V CA 2.312 64.567 62.300 -0.075 0.000 1.055 142 V CB -0.730 31.049 31.823 -0.074 0.000 0.657 142 V HN 0.519 nan 8.190 nan 0.000 0.455 143 Q N -0.291 119.449 119.800 -0.099 0.000 1.993 143 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 143 Q C 2.270 178.207 176.000 -0.105 0.000 0.984 143 Q CA 2.028 57.766 55.803 -0.108 0.000 0.837 143 Q CB -0.164 28.516 28.738 -0.096 0.000 0.902 143 Q HN 0.614 nan 8.270 nan 0.000 0.423 144 L N 0.483 121.650 121.223 -0.093 0.000 2.093 144 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 144 L C 2.061 178.887 176.870 -0.073 0.000 1.085 144 L CA 0.956 55.744 54.840 -0.086 0.000 0.755 144 L CB -0.471 41.540 42.059 -0.080 0.000 0.904 144 L HN 0.269 nan 8.230 nan 0.000 0.435 145 D N -0.489 119.873 120.400 -0.064 0.000 2.078 145 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 145 D C 2.198 178.473 176.300 -0.043 0.000 0.990 145 D CA 1.759 55.732 54.000 -0.045 0.000 0.827 145 D CB -0.185 40.594 40.800 -0.035 0.000 0.975 145 D HN 0.040 nan 8.370 nan 0.000 0.451 146 T N -1.598 112.910 114.554 -0.077 0.000 2.995 146 T HA 0.108 4.458 4.350 -0.000 0.000 0.269 146 T C 1.317 175.934 174.700 -0.137 0.000 1.091 146 T CA 1.507 63.533 62.100 -0.122 0.000 1.128 146 T CB -0.357 68.340 68.868 -0.286 0.000 0.891 146 T HN 0.357 nan 8.240 nan 0.000 0.492 147 G N 0.379 109.110 108.800 -0.114 0.000 2.155 147 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.257 147 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.257 147 G C 0.102 174.949 174.900 -0.089 0.000 0.983 147 G CA 0.336 45.387 45.100 -0.083 0.000 0.676 147 G HN 0.644 nan 8.290 nan 0.000 0.528 148 V N 0.703 120.512 119.914 -0.175 0.000 2.495 148 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 148 V C -1.965 174.064 176.094 -0.108 0.000 1.031 148 V CA -2.005 60.194 62.300 -0.168 0.000 0.871 148 V CB 2.145 33.722 31.823 -0.410 0.000 0.988 148 V HN 0.046 nan 8.190 nan 0.000 0.432 149 P HA 0.128 nan 4.420 nan 0.000 0.264 149 P C -0.809 176.468 177.300 -0.039 0.000 1.193 149 P CA 0.180 63.275 63.100 -0.008 0.000 0.763 149 P CB 0.534 32.264 31.700 0.050 0.000 0.810 150 V N 5.880 125.766 119.914 -0.047 0.000 2.349 150 V HA 0.189 4.309 4.120 -0.000 0.000 0.284 150 V C 0.238 176.310 176.094 -0.037 0.000 1.014 150 V CA -0.773 61.493 62.300 -0.055 0.000 0.826 150 V CB 1.034 32.816 31.823 -0.068 0.000 1.009 150 V HN 0.408 nan 8.190 nan 0.000 0.431 151 I N 4.491 125.035 120.570 -0.043 0.000 2.668 151 I HA 0.053 4.223 4.170 -0.000 0.000 0.285 151 I C 0.255 176.289 176.117 -0.138 0.000 1.168 151 I CA 0.129 61.394 61.300 -0.058 0.000 1.424 151 I CB -0.077 37.900 38.000 -0.039 0.000 1.377 151 I HN 0.544 nan 8.210 nan 0.000 0.560 152 F N 6.216 125.979 119.950 -0.312 0.000 2.619 152 F HA 0.396 4.923 4.527 -0.000 0.000 0.350 152 F C 1.142 176.488 175.800 -0.756 0.000 1.259 152 F CA -0.754 57.012 58.000 -0.390 0.000 1.204 152 F CB 0.002 38.848 39.000 -0.255 0.000 1.556 152 F HN 0.503 nan 8.300 nan 0.000 0.650 153 G N 4.775 112.831 108.800 -1.239 0.000 3.782 153 G HA2 0.390 4.350 3.960 -0.000 0.000 0.288 153 G HA3 0.390 4.350 3.960 -0.000 0.000 0.288 153 G C -0.774 173.290 174.900 -1.394 0.000 1.300 153 G CA -0.172 43.609 45.100 -2.198 0.000 1.261 153 G HN 0.333 nan 8.290 nan 0.000 0.591 154 V N 1.559 120.665 119.914 -1.347 0.000 2.398 154 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 154 V C 0.088 175.877 176.094 -0.508 0.000 1.026 154 V CA -0.744 61.040 62.300 -0.861 0.000 0.868 154 V CB 1.713 32.958 31.823 -0.963 0.000 0.982 154 V HN 0.215 nan 8.190 nan 0.000 0.443 155 L N 4.825 125.961 121.223 -0.145 0.000 2.289 155 L HA 0.541 4.881 4.340 -0.000 0.000 0.285 155 L C 0.408 177.329 176.870 0.085 0.000 1.049 155 L CA -0.245 54.609 54.840 0.023 0.000 0.804 155 L CB 1.780 43.891 42.059 0.086 0.000 1.195 155 L HN 0.782 nan 8.230 nan 0.000 0.428 156 T N 0.269 114.917 114.554 0.157 0.000 3.253 156 T HA 0.518 4.868 4.350 -0.000 0.000 0.391 156 T C -0.244 174.650 174.700 0.323 0.000 1.527 156 T CA -0.548 61.742 62.100 0.315 0.000 1.268 156 T CB 0.637 69.647 68.868 0.236 0.000 1.126 156 T HN 0.161 nan 8.240 nan 0.000 0.620 157 V N 3.375 123.416 119.914 0.213 0.000 2.966 157 V HA 0.471 4.591 4.120 -0.000 0.000 0.317 157 V C 0.957 176.958 176.094 -0.155 0.000 1.070 157 V CA -0.854 61.472 62.300 0.045 0.000 1.008 157 V CB 1.842 33.681 31.823 0.027 0.000 1.070 157 V HN 0.821 nan 8.190 nan 0.000 0.457 158 L N 1.196 122.338 121.223 -0.135 0.000 2.575 158 L HA 0.268 4.608 4.340 -0.000 0.000 0.228 158 L C 0.631 177.417 176.870 -0.140 0.000 1.075 158 L CA 0.413 55.129 54.840 -0.207 0.000 0.867 158 L CB 0.481 42.463 42.059 -0.128 0.000 1.097 158 L HN 0.848 nan 8.230 nan 0.000 0.485 159 T N -5.896 108.610 114.554 -0.080 0.000 2.900 159 T HA 0.286 4.636 4.350 -0.000 0.000 0.303 159 T C -0.014 174.671 174.700 -0.026 0.000 1.142 159 T CA -0.659 61.411 62.100 -0.049 0.000 1.007 159 T CB 2.198 71.046 68.868 -0.033 0.000 1.156 159 T HN -0.132 nan 8.240 nan 0.000 0.490 160 D N 0.903 121.296 120.400 -0.012 0.000 2.133 160 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 160 D C 1.537 177.837 176.300 -0.001 0.000 1.001 160 D CA 1.817 55.819 54.000 0.003 0.000 0.844 160 D CB 0.016 40.820 40.800 0.008 0.000 0.944 160 D HN 0.660 nan 8.370 nan 0.000 0.447 161 D N 0.206 120.603 120.400 -0.005 0.000 2.149 161 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 161 D C 2.067 178.362 176.300 -0.008 0.000 0.990 161 D CA 0.874 54.871 54.000 -0.006 0.000 0.839 161 D CB -0.154 40.643 40.800 -0.005 0.000 0.948 161 D HN 0.449 nan 8.370 nan 0.000 0.460 162 Q N 0.542 120.336 119.800 -0.010 0.000 2.084 162 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 162 Q C 2.332 178.319 176.000 -0.022 0.000 0.978 162 Q CA 1.283 57.078 55.803 -0.012 0.000 0.844 162 Q CB -0.134 28.599 28.738 -0.009 0.000 0.898 162 Q HN 0.211 nan 8.270 nan 0.000 0.426 163 A N 1.915 124.728 122.820 -0.012 0.000 1.865 163 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 163 A C 1.995 179.562 177.584 -0.028 0.000 1.191 163 A CA 1.706 53.738 52.037 -0.009 0.000 0.623 163 A CB -0.413 18.598 19.000 0.019 0.000 0.826 163 A HN 0.202 nan 8.150 nan 0.000 0.444 164 K N -0.293 120.096 120.400 -0.018 0.000 2.044 164 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 164 K C 2.322 178.901 176.600 -0.036 0.000 1.049 164 K CA 1.299 57.572 56.287 -0.024 0.000 0.927 164 K CB -0.417 32.075 32.500 -0.013 0.000 0.713 164 K HN 0.459 nan 8.250 nan 0.000 0.443 165 A N 1.528 124.330 122.820 -0.030 0.000 1.883 165 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 165 A C 2.074 179.629 177.584 -0.048 0.000 1.186 165 A CA 1.661 53.685 52.037 -0.021 0.000 0.624 165 A CB -0.399 18.598 19.000 -0.004 0.000 0.822 165 A HN 0.143 nan 8.150 nan 0.000 0.444 166 R N -0.448 119.977 120.500 -0.125 0.000 2.237 166 R HA 0.131 4.471 4.340 -0.000 0.000 0.219 166 R C 1.764 177.910 176.300 -0.257 0.000 1.080 166 R CA 1.021 56.927 56.100 -0.324 0.000 0.995 166 R CB -0.459 29.562 30.300 -0.464 0.000 0.875 166 R HN 0.486 nan 8.270 nan 0.000 0.462 167 A N -0.929 121.800 122.820 -0.151 0.000 2.308 167 A HA 0.397 4.717 4.320 -0.000 0.000 0.217 167 A C 1.434 178.937 177.584 -0.134 0.000 1.216 167 A CA 0.461 52.410 52.037 -0.146 0.000 0.864 167 A CB -0.157 18.792 19.000 -0.085 0.000 0.902 167 A HN 0.318 nan 8.150 nan 0.000 0.499 168 G N -1.287 107.449 108.800 -0.107 0.000 2.184 168 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 168 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 168 G C 1.140 176.006 174.900 -0.056 0.000 0.975 168 G CA 0.718 45.765 45.100 -0.088 0.000 0.642 168 G HN 0.629 nan 8.290 nan 0.000 0.536 169 V N 0.947 120.831 119.914 -0.050 0.000 2.252 169 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 169 V C 2.111 178.192 176.094 -0.022 0.000 1.056 169 V CA 1.932 64.212 62.300 -0.034 0.000 1.022 169 V CB -0.406 31.400 31.823 -0.028 0.000 0.641 169 V HN 0.558 nan 8.190 nan 0.000 0.445 170 I N 0.534 121.095 120.570 -0.016 0.000 2.813 170 I HA -0.017 4.153 4.170 -0.000 0.000 0.287 170 I C 1.777 177.891 176.117 -0.004 0.000 1.196 170 I CA -0.094 61.202 61.300 -0.007 0.000 1.421 170 I CB 0.390 38.389 38.000 -0.002 0.000 1.365 170 I HN 0.340 nan 8.210 nan 0.000 0.591 171 E N 4.275 124.474 120.200 -0.001 0.000 2.194 171 E HA -0.297 4.053 4.350 -0.000 0.000 0.246 171 E C 1.684 178.287 176.600 0.005 0.000 0.974 171 E CA 2.132 58.533 56.400 0.001 0.000 0.949 171 E CB -0.893 28.809 29.700 0.003 0.000 0.896 171 E HN 0.927 nan 8.360 nan 0.000 0.550 172 G N 1.058 109.865 108.800 0.011 0.000 2.920 172 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.208 172 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.208 172 G C 0.465 175.386 174.900 0.035 0.000 1.159 172 G CA 0.625 45.737 45.100 0.019 0.000 0.784 172 G HN 0.338 nan 8.290 nan 0.000 0.535 173 S N -0.408 115.311 115.700 0.031 0.000 2.559 173 S HA 0.035 4.505 4.470 -0.000 0.000 0.282 173 S C -0.074 174.572 174.600 0.077 0.000 1.336 173 S CA -0.316 57.915 58.200 0.052 0.000 1.037 173 S CB 0.719 63.932 63.200 0.023 0.000 0.853 173 S HN 0.454 nan 8.310 nan 0.000 0.523 174 H N 1.565 120.649 119.070 0.024 0.000 2.556 174 H HA 0.396 4.952 4.556 -0.000 0.000 0.310 174 H C -0.215 175.145 175.328 0.054 0.000 1.057 174 H CA -0.618 55.443 56.048 0.021 0.000 1.264 174 H CB 0.476 30.249 29.762 0.018 0.000 1.404 174 H HN 0.675 nan 8.280 nan 0.000 0.462 175 N N 3.542 121.893 118.700 -0.582 0.000 2.405 175 N HA -0.046 4.694 4.740 -0.000 0.000 0.260 175 N C 0.231 175.321 175.510 -0.699 0.000 1.152 175 N CA 0.231 52.989 53.050 -0.486 0.000 0.948 175 N CB 0.278 38.550 38.487 -0.357 0.000 1.111 175 N HN 0.710 nan 8.380 nan 0.000 0.485 176 H N 2.196 120.839 119.070 -0.711 0.000 2.491 176 H HA 0.033 4.589 4.556 -0.000 0.000 0.290 176 H C 1.801 176.279 175.328 -1.417 0.000 1.050 176 H CA 1.198 56.746 56.048 -0.832 0.000 1.309 176 H CB -0.170 29.204 29.762 -0.648 0.000 1.392 176 H HN 0.741 nan 8.280 nan 0.000 0.554 177 G N 0.590 108.729 108.800 -1.102 0.000 2.469 177 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.220 177 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.220 177 G C 1.559 176.200 174.900 -0.433 0.000 1.136 177 G CA 0.945 45.556 45.100 -0.815 0.000 0.759 177 G HN 0.444 nan 8.290 nan 0.000 0.562 178 E N 0.465 120.441 120.200 -0.373 0.000 2.085 178 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 178 E C 2.179 178.706 176.600 -0.122 0.000 0.994 178 E CA 1.197 57.481 56.400 -0.193 0.000 0.801 178 E CB -0.053 29.542 29.700 -0.175 0.000 0.743 178 E HN 0.340 nan 8.360 nan 0.000 0.453 179 D N -0.140 120.144 120.400 -0.194 0.000 2.104 179 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 179 D C 1.725 178.098 176.300 0.123 0.000 0.994 179 D CA 0.878 54.851 54.000 -0.044 0.000 0.830 179 D CB -0.274 40.486 40.800 -0.066 0.000 0.959 179 D HN 0.324 nan 8.370 nan 0.000 0.452 180 W N 1.369 122.687 121.300 0.030 0.000 2.358 180 W HA 0.038 4.698 4.660 0.000 0.000 0.303 180 W C 2.584 179.110 176.519 0.011 0.000 1.208 180 W CA 0.802 58.161 57.345 0.023 0.000 1.274 180 W CB -1.579 27.892 29.460 0.018 0.000 1.138 180 W HN 0.013 nan 8.180 nan 0.000 0.515 181 G N 0.572 109.492 108.800 0.201 0.000 2.421 181 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 181 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 181 G C 1.555 176.508 174.900 0.089 0.000 1.171 181 G CA 0.913 46.083 45.100 0.117 0.000 0.775 181 G HN 0.069 nan 8.290 nan 0.000 0.543 182 L N 1.392 122.660 121.223 0.076 0.000 2.012 182 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 182 L C 3.250 180.152 176.870 0.054 0.000 1.073 182 L CA 1.937 56.814 54.840 0.062 0.000 0.748 182 L CB -0.878 41.215 42.059 0.057 0.000 0.891 182 L HN 0.293 nan 8.230 nan 0.000 0.431 183 A N -1.240 121.632 122.820 0.086 0.000 1.930 183 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 183 A C 2.463 180.069 177.584 0.036 0.000 1.175 183 A CA 1.607 53.683 52.037 0.065 0.000 0.627 183 A CB -0.916 18.159 19.000 0.124 0.000 0.815 183 A HN 0.438 nan 8.150 nan 0.000 0.443 184 A N -0.373 122.486 122.820 0.064 0.000 1.883 184 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 184 A C 2.250 179.843 177.584 0.015 0.000 1.186 184 A CA 2.020 54.083 52.037 0.045 0.000 0.624 184 A CB -1.023 18.015 19.000 0.062 0.000 0.822 184 A HN 0.404 nan 8.150 nan 0.000 0.444 185 V N -0.094 119.827 119.914 0.011 0.000 2.261 185 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 185 V C 2.544 178.580 176.094 -0.098 0.000 1.047 185 V CA 2.355 64.650 62.300 -0.008 0.000 1.015 185 V CB -0.816 31.020 31.823 0.023 0.000 0.642 185 V HN 0.787 nan 8.190 nan 0.000 0.446 186 E N -0.294 119.787 120.200 -0.197 0.000 2.049 186 E HA -0.276 4.074 4.350 -0.000 0.000 0.198 186 E C 2.305 178.728 176.600 -0.295 0.000 1.007 186 E CA 1.819 57.935 56.400 -0.473 0.000 0.809 186 E CB -0.114 29.302 29.700 -0.474 0.000 0.749 186 E HN 0.352 nan 8.360 nan 0.000 0.450 187 M N 0.090 119.605 119.600 -0.141 0.000 2.159 187 M HA -0.072 4.408 4.480 -0.000 0.000 0.263 187 M C 2.421 178.690 176.300 -0.051 0.000 1.063 187 M CA 1.534 56.797 55.300 -0.061 0.000 1.110 187 M CB -1.467 31.146 32.600 0.022 0.000 1.374 187 M HN 0.289 nan 8.290 nan 0.000 0.411 188 G N -0.088 108.691 108.800 -0.036 0.000 2.421 188 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 188 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 188 G C 1.696 176.571 174.900 -0.040 0.000 1.171 188 G CA 0.990 46.090 45.100 -0.001 0.000 0.775 188 G HN 0.340 nan 8.290 nan 0.000 0.543 189 V N 0.761 120.624 119.914 -0.084 0.000 2.287 189 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 189 V C 2.961 178.936 176.094 -0.197 0.000 1.053 189 V CA 2.254 64.495 62.300 -0.097 0.000 1.027 189 V CB -0.528 31.254 31.823 -0.069 0.000 0.646 189 V HN 0.320 nan 8.190 nan 0.000 0.447 190 R N -0.525 119.775 120.500 -0.334 0.000 2.091 190 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 190 R C 2.563 178.434 176.300 -0.714 0.000 1.136 190 R CA 1.739 57.413 56.100 -0.709 0.000 0.959 190 R CB -0.451 29.301 30.300 -0.914 0.000 0.856 190 R HN 0.415 nan 8.270 nan 0.000 0.437 191 R N 1.122 121.500 120.500 -0.203 0.000 2.096 191 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 191 R C 2.192 178.553 176.300 0.101 0.000 1.139 191 R CA 1.734 57.941 56.100 0.179 0.000 0.952 191 R CB -0.090 30.314 30.300 0.174 0.000 0.854 191 R HN 0.177 nan 8.270 nan 0.000 0.436 192 R N 0.243 120.745 120.500 0.003 0.000 2.094 192 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 192 R C 2.045 178.343 176.300 -0.003 0.000 1.137 192 R CA 2.014 58.122 56.100 0.013 0.000 0.943 192 R CB -0.381 29.914 30.300 -0.007 0.000 0.850 192 R HN 0.361 nan 8.270 nan 0.000 0.433 193 D N -0.488 119.849 120.400 -0.104 0.000 2.123 193 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 193 D C 1.812 178.114 176.300 0.002 0.000 0.992 193 D CA 0.952 54.887 54.000 -0.108 0.000 0.833 193 D CB -0.237 40.420 40.800 -0.239 0.000 0.954 193 D HN 0.306 nan 8.370 nan 0.000 0.455 194 W N 1.396 122.703 121.300 0.013 0.000 2.358 194 W HA -0.019 4.641 4.660 -0.000 0.000 0.303 194 W C 2.588 179.113 176.519 0.010 0.000 1.208 194 W CA 0.803 58.153 57.345 0.008 0.000 1.274 194 W CB -1.153 28.308 29.460 0.003 0.000 1.138 194 W HN -0.034 nan 8.180 nan 0.000 0.515 195 A N 0.252 123.220 122.820 0.247 0.000 2.076 195 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 195 A C 2.071 179.717 177.584 0.104 0.000 1.160 195 A CA 2.083 54.209 52.037 0.150 0.000 0.653 195 A CB -0.797 18.276 19.000 0.121 0.000 0.801 195 A HN 0.119 nan 8.150 nan 0.000 0.455 196 A N -1.807 121.069 122.820 0.092 0.000 2.251 196 A HA 0.434 4.754 4.320 -0.000 0.000 0.209 196 A C 1.725 179.350 177.584 0.068 0.000 1.187 196 A CA 1.047 53.121 52.037 0.062 0.000 0.823 196 A CB -0.936 18.086 19.000 0.037 0.000 0.846 196 A HN 1.818 nan 8.150 nan 0.000 0.486 197 G N -0.156 108.704 108.800 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 0.152 175.110 174.900 0.096 0.000 0.983 197 G CA 0.639 45.797 45.100 0.096 0.000 0.676 197 G HN 0.602 nan 8.290 nan 0.000 0.528 198 K N 0.973 121.431 120.400 0.097 0.000 2.218 198 K HA 0.551 4.871 4.320 -0.000 0.000 0.276 198 K C 0.783 177.451 176.600 0.114 0.000 1.022 198 K CA 0.462 56.791 56.287 0.070 0.000 0.946 198 K CB 1.048 33.560 32.500 0.020 0.000 1.000 198 K HN 0.413 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 68.937 68.868 0.115 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658