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_A 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 0.000 174.883 174.900 -0.028 0.000 0.946 5 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 6 P HA 0.754 nan 4.420 nan 0.000 0.287 6 P C -0.523 176.765 177.300 -0.021 0.000 1.296 6 P CA -0.496 62.595 63.100 -0.015 0.000 0.811 6 P CB 1.366 33.065 31.700 -0.002 0.000 1.211 7 T N -1.225 113.328 114.554 -0.001 0.000 2.758 7 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 7 T C -1.837 172.870 174.700 0.012 0.000 0.981 7 T CA -1.324 60.776 62.100 0.000 0.000 0.965 7 T CB 0.484 69.358 68.868 0.009 0.000 0.927 7 T HN 0.380 nan 8.240 nan 0.000 0.448 8 P HA 0.230 nan 4.420 nan 0.000 0.269 8 P C -0.960 176.364 177.300 0.040 0.000 1.209 8 P CA -0.298 62.813 63.100 0.018 0.000 0.776 8 P CB 0.672 32.373 31.700 0.001 0.000 0.876 9 Q N 0.879 120.722 119.800 0.072 0.000 2.313 9 Q HA 0.205 4.545 4.340 -0.000 0.000 0.255 9 Q C -1.178 174.931 176.000 0.182 0.000 0.944 9 Q CA -0.405 55.468 55.803 0.117 0.000 0.881 9 Q CB 2.468 31.327 28.738 0.202 0.000 1.375 9 Q HN 0.504 nan 8.270 nan 0.000 0.422 10 Q N 2.937 122.805 119.800 0.113 0.000 2.307 10 Q HA 0.367 4.707 4.340 -0.000 0.000 0.262 10 Q C -1.070 174.988 176.000 0.097 0.000 0.961 10 Q CA -0.246 55.630 55.803 0.123 0.000 0.882 10 Q CB 1.075 29.841 28.738 0.046 0.000 1.264 10 Q HN 0.599 nan 8.270 nan 0.000 0.446 11 H N 1.732 120.800 119.070 -0.003 0.000 2.693 11 H HA 0.088 4.644 4.556 -0.000 0.000 0.348 11 H C 0.024 175.348 175.328 -0.005 0.000 1.222 11 H CA -1.028 55.014 56.048 -0.010 0.000 1.270 11 H CB 1.756 31.507 29.762 -0.019 0.000 1.798 11 H HN 0.765 nan 8.280 nan 0.000 0.592 12 D N 1.225 121.689 120.400 0.106 0.000 2.096 12 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 12 D C 1.051 177.388 176.300 0.063 0.000 0.980 12 D CA 1.820 55.854 54.000 0.056 0.000 0.860 12 D CB -0.559 40.261 40.800 0.034 0.000 1.005 12 D HN 0.985 nan 8.370 nan 0.000 0.449 13 G N -0.178 108.658 108.800 0.061 0.000 2.395 13 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.300 13 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.300 13 G C 0.777 175.704 174.900 0.044 0.000 0.998 13 G CA 1.322 46.452 45.100 0.050 0.000 1.046 13 G HN 0.512 nan 8.290 nan 0.000 0.513 14 S N -2.374 113.347 115.700 0.036 0.000 2.502 14 S HA 0.543 5.012 4.470 -0.000 0.000 0.215 14 S C 1.862 176.481 174.600 0.030 0.000 1.009 14 S CA 1.009 59.228 58.200 0.032 0.000 0.908 14 S CB 0.766 63.980 63.200 0.024 0.000 0.801 14 S HN 1.576 nan 8.310 nan 0.000 0.505 15 A N 0.756 123.594 122.820 0.029 0.000 2.423 15 A HA 0.616 4.936 4.320 -0.000 0.000 0.246 15 A C 0.097 177.702 177.584 0.035 0.000 1.278 15 A CA -0.302 51.751 52.037 0.026 0.000 0.903 15 A CB -0.181 18.831 19.000 0.019 0.000 0.997 15 A HN 0.385 nan 8.150 nan 0.000 0.510 16 L N -0.083 121.168 121.223 0.046 0.000 2.379 16 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 16 L C 0.634 177.557 176.870 0.088 0.000 1.084 16 L CA -0.015 54.864 54.840 0.065 0.000 0.802 16 L CB 1.009 43.107 42.059 0.065 0.000 1.175 16 L HN 0.320 nan 8.230 nan 0.000 0.448 17 R N 3.261 123.838 120.500 0.129 0.000 2.435 17 R HA 0.538 4.878 4.340 -0.000 0.000 0.308 17 R C -1.430 175.087 176.300 0.363 0.000 0.975 17 R CA -0.588 55.630 56.100 0.196 0.000 0.867 17 R CB 0.755 31.118 30.300 0.105 0.000 1.171 17 R HN 0.426 nan 8.270 nan 0.000 0.470 18 I N 3.000 123.751 120.570 0.300 0.000 2.412 18 I HA 0.416 4.586 4.170 -0.000 0.000 0.296 18 I C 0.724 176.848 176.117 0.012 0.000 0.987 18 I CA -0.682 60.729 61.300 0.185 0.000 1.180 18 I CB 1.502 39.554 38.000 0.088 0.000 1.340 18 I HN 0.702 nan 8.210 nan 0.000 0.455 19 G N 6.555 115.094 108.800 -0.434 0.000 2.416 19 G HA2 0.747 4.707 3.960 -0.000 0.000 0.324 19 G HA3 0.747 4.707 3.960 -0.000 0.000 0.324 19 G C -0.809 173.869 174.900 -0.370 0.000 1.194 19 G CA -0.375 44.202 45.100 -0.871 0.000 0.922 19 G HN 0.466 nan 8.290 nan 0.000 0.467 20 I N 1.722 122.167 120.570 -0.208 0.000 2.498 20 I HA 0.398 4.567 4.170 -0.000 0.000 0.290 20 I C -0.735 175.362 176.117 -0.034 0.000 1.032 20 I CA -1.075 60.180 61.300 -0.074 0.000 1.073 20 I CB 2.569 40.578 38.000 0.015 0.000 1.251 20 I HN 0.083 nan 8.210 nan 0.000 0.426 21 V N 5.390 125.289 119.914 -0.025 0.000 2.483 21 V HA 0.424 4.544 4.120 -0.000 0.000 0.297 21 V C -0.549 175.558 176.094 0.021 0.000 1.027 21 V CA -0.605 61.677 62.300 -0.031 0.000 0.855 21 V CB 1.562 33.344 31.823 -0.068 0.000 0.995 21 V HN 0.748 nan 8.190 nan 0.000 0.424 22 H N 3.141 122.208 119.070 -0.005 0.000 2.622 22 H HA 0.881 5.437 4.556 -0.000 0.000 0.363 22 H C -0.293 175.058 175.328 0.038 0.000 1.151 22 H CA -0.637 55.418 56.048 0.011 0.000 1.184 22 H CB 2.176 31.958 29.762 0.033 0.000 1.643 22 H HN 0.665 nan 8.280 nan 0.000 0.531 23 A N 1.958 124.838 122.820 0.101 0.000 2.259 23 A HA 0.367 4.687 4.320 -0.000 0.000 0.278 23 A C 0.899 178.611 177.584 0.214 0.000 1.107 23 A CA -0.708 51.393 52.037 0.106 0.000 0.828 23 A CB 0.573 19.659 19.000 0.144 0.000 1.111 23 A HN 0.876 nan 8.150 nan 0.000 0.498 24 R N -1.356 119.280 120.500 0.227 0.000 2.437 24 R HA 0.070 4.410 4.340 -0.000 0.000 0.257 24 R C -1.036 175.394 176.300 0.217 0.000 0.927 24 R CA -0.275 55.952 56.100 0.212 0.000 1.078 24 R CB 0.318 30.688 30.300 0.116 0.000 1.161 24 R HN 0.733 nan 8.270 nan 0.000 0.529 25 W N 2.360 123.709 121.300 0.082 0.000 2.216 25 W HA 0.127 4.787 4.660 0.000 0.000 0.326 25 W C 0.413 176.975 176.519 0.073 0.000 1.319 25 W CA 0.368 57.759 57.345 0.076 0.000 1.213 25 W CB 0.441 29.954 29.460 0.088 0.000 1.171 25 W HN 0.138 nan 8.180 nan 0.000 0.557 26 N N 2.223 121.063 118.700 0.233 0.000 2.746 26 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 26 N C 0.701 176.279 175.510 0.114 0.000 1.055 26 N CA 1.028 54.175 53.050 0.161 0.000 0.699 26 N CB -0.921 37.685 38.487 0.198 0.000 0.919 26 N HN 0.687 nan 8.380 nan 0.000 0.548 27 E N -0.252 119.996 120.200 0.080 0.000 2.118 27 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 27 E C 1.859 178.481 176.600 0.037 0.000 0.992 27 E CA 2.038 58.477 56.400 0.065 0.000 0.804 27 E CB -0.099 29.628 29.700 0.045 0.000 0.741 27 E HN 0.753 nan 8.360 nan 0.000 0.458 28 T N -0.746 113.824 114.554 0.026 0.000 3.025 28 T HA -0.078 4.272 4.350 -0.000 0.000 0.270 28 T C 1.713 176.420 174.700 0.011 0.000 1.126 28 T CA 0.609 62.716 62.100 0.012 0.000 1.105 28 T CB 0.003 68.876 68.868 0.008 0.000 0.884 28 T HN 0.004 nan 8.240 nan 0.000 0.522 29 I N -0.013 120.574 120.570 0.029 0.000 3.172 29 I HA 0.210 4.380 4.170 -0.000 0.000 0.278 29 I C 2.319 178.452 176.117 0.028 0.000 1.174 29 I CA -0.038 61.277 61.300 0.025 0.000 1.445 29 I CB -0.631 37.396 38.000 0.046 0.000 1.175 29 I HN 0.184 nan 8.210 nan 0.000 0.447 30 I N 1.095 121.695 120.570 0.049 0.000 2.179 30 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 30 I C 2.577 178.671 176.117 -0.038 0.000 1.088 30 I CA 1.408 62.734 61.300 0.042 0.000 1.357 30 I CB -0.867 37.186 38.000 0.089 0.000 1.051 30 I HN 0.257 nan 8.210 nan 0.000 0.409 31 E N 0.937 121.108 120.200 -0.047 0.000 2.038 31 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 31 E C -0.198 176.362 176.600 -0.067 0.000 1.000 31 E CA 1.719 58.073 56.400 -0.076 0.000 0.803 31 E CB -1.346 28.327 29.700 -0.046 0.000 0.750 31 E HN 0.271 nan 8.360 nan 0.000 0.448 32 P HA -0.130 nan 4.420 nan 0.000 0.216 32 P C 1.711 178.958 177.300 -0.088 0.000 1.150 32 P CA 1.107 64.169 63.100 -0.064 0.000 0.837 32 P CB -0.104 31.561 31.700 -0.058 0.000 0.786 33 L N -1.573 119.605 121.223 -0.074 0.000 1.988 33 L HA -0.168 4.171 4.340 -0.000 0.000 0.207 33 L C 2.386 179.226 176.870 -0.050 0.000 1.071 33 L CA 1.135 55.924 54.840 -0.085 0.000 0.744 33 L CB -1.243 40.844 42.059 0.046 0.000 0.893 33 L HN -0.015 nan 8.230 nan 0.000 0.433 34 L N 0.376 121.578 121.223 -0.036 0.000 2.043 34 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 34 L C 2.613 179.452 176.870 -0.051 0.000 1.075 34 L CA 2.122 56.930 54.840 -0.054 0.000 0.752 34 L CB -0.866 41.077 42.059 -0.195 0.000 0.891 34 L HN 0.209 nan 8.230 nan 0.000 0.432 35 A N -0.586 122.194 122.820 -0.067 0.000 1.865 35 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 35 A C 2.379 179.930 177.584 -0.055 0.000 1.191 35 A CA 1.893 53.897 52.037 -0.055 0.000 0.623 35 A CB -1.665 17.302 19.000 -0.056 0.000 0.826 35 A HN 0.542 nan 8.150 nan 0.000 0.444 36 G N -1.545 107.204 108.800 -0.085 0.000 2.418 36 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 36 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 36 G C 1.741 176.592 174.900 -0.082 0.000 1.158 36 G CA 1.984 47.020 45.100 -0.107 0.000 0.771 36 G HN 0.605 nan 8.290 nan 0.000 0.545 37 T N -0.331 114.190 114.554 -0.055 0.000 2.777 37 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 37 T C 2.244 176.959 174.700 0.025 0.000 1.040 37 T CA 1.998 64.106 62.100 0.014 0.000 1.141 37 T CB -0.265 68.683 68.868 0.133 0.000 0.868 37 T HN 0.358 nan 8.240 nan 0.000 0.444 38 K N 0.187 120.596 120.400 0.015 0.000 2.057 38 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 38 K C 2.514 179.121 176.600 0.011 0.000 1.049 38 K CA 1.098 57.396 56.287 0.018 0.000 0.931 38 K CB -0.569 31.936 32.500 0.010 0.000 0.714 38 K HN 0.418 nan 8.250 nan 0.000 0.440 39 A N 1.993 124.811 122.820 -0.004 0.000 1.849 39 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 39 A C 1.968 179.553 177.584 0.003 0.000 1.202 39 A CA 1.838 53.871 52.037 -0.006 0.000 0.629 39 A CB -0.582 18.406 19.000 -0.020 0.000 0.834 39 A HN 0.191 nan 8.150 nan 0.000 0.447 40 K N -0.367 120.033 120.400 -0.001 0.000 2.218 40 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 40 K C 1.901 178.516 176.600 0.026 0.000 1.046 40 K CA 0.956 57.249 56.287 0.011 0.000 0.933 40 K CB -0.610 31.895 32.500 0.008 0.000 0.728 40 K HN 0.593 nan 8.250 nan 0.000 0.454 41 L N 0.268 121.510 121.223 0.031 0.000 1.976 41 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 41 L C 2.409 179.300 176.870 0.036 0.000 1.071 41 L CA 1.119 55.983 54.840 0.040 0.000 0.746 41 L CB -0.517 41.569 42.059 0.045 0.000 0.890 41 L HN 0.111 nan 8.230 nan 0.000 0.432 42 L N -0.281 120.959 121.223 0.030 0.000 2.012 42 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 42 L C 2.831 179.715 176.870 0.023 0.000 1.073 42 L CA 1.278 56.134 54.840 0.026 0.000 0.748 42 L CB -0.898 41.174 42.059 0.020 0.000 0.891 42 L HN 0.264 nan 8.230 nan 0.000 0.431 43 A N -1.207 121.625 122.820 0.020 0.000 2.084 43 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 43 A C 2.126 179.724 177.584 0.024 0.000 1.161 43 A CA 1.916 53.964 52.037 0.018 0.000 0.653 43 A CB -1.011 17.998 19.000 0.015 0.000 0.802 43 A HN 0.614 nan 8.150 nan 0.000 0.457 44 C N -1.749 117.570 119.300 0.032 0.000 2.791 44 C HA 0.498 4.958 4.460 -0.000 0.000 0.270 44 C C 1.929 176.942 174.990 0.037 0.000 1.257 44 C CA 0.215 59.256 59.018 0.040 0.000 1.699 44 C CB -0.918 26.854 27.740 0.053 0.000 1.904 44 C HN 1.073 nan 8.230 nan 0.000 0.603 45 G N 0.440 109.259 108.800 0.031 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 0.096 175.016 174.900 0.033 0.000 0.986 45 G CA 0.179 45.296 45.100 0.029 0.000 0.643 45 G HN 0.349 nan 8.290 nan 0.000 0.522 46 V N 1.741 121.678 119.914 0.039 0.000 2.529 46 V HA 0.211 4.331 4.120 -0.000 0.000 0.292 46 V C 1.127 177.246 176.094 0.042 0.000 1.028 46 V CA 0.172 62.499 62.300 0.045 0.000 1.074 46 V CB 1.035 32.890 31.823 0.053 0.000 0.958 46 V HN 0.339 nan 8.190 nan 0.000 0.481 47 K N 3.445 123.870 120.400 0.042 0.000 2.412 47 K HA 0.036 4.356 4.320 -0.000 0.000 0.281 47 K C 1.192 177.818 176.600 0.043 0.000 1.027 47 K CA -0.053 56.256 56.287 0.037 0.000 0.989 47 K CB 0.790 33.310 32.500 0.033 0.000 0.935 47 K HN 0.748 nan 8.250 nan 0.000 0.475 48 E N 2.481 122.703 120.200 0.037 0.000 2.136 48 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 48 E C 1.463 178.091 176.600 0.047 0.000 1.019 48 E CA 2.479 58.902 56.400 0.039 0.000 0.819 48 E CB -0.068 29.651 29.700 0.030 0.000 0.739 48 E HN 0.609 nan 8.360 nan 0.000 0.458 49 S N -0.857 114.869 115.700 0.043 0.000 2.515 49 S HA -0.011 4.458 4.470 -0.000 0.000 0.231 49 S C 1.184 175.821 174.600 0.063 0.000 0.987 49 S CA 0.647 58.876 58.200 0.047 0.000 0.936 49 S CB -0.173 63.047 63.200 0.034 0.000 0.766 49 S HN 0.231 nan 8.310 nan 0.000 0.528 50 N N 1.123 119.865 118.700 0.070 0.000 2.268 50 N HA 0.351 5.091 4.740 -0.000 0.000 0.204 50 N C -0.602 174.996 175.510 0.146 0.000 1.124 50 N CA 0.128 53.236 53.050 0.096 0.000 0.838 50 N CB 0.275 38.809 38.487 0.079 0.000 0.994 50 N HN 0.522 nan 8.380 nan 0.000 0.489 51 I N 1.293 121.937 120.570 0.124 0.000 2.359 51 I HA 0.226 4.396 4.170 -0.000 0.000 0.284 51 I C -0.383 175.810 176.117 0.126 0.000 1.018 51 I CA -0.665 60.707 61.300 0.121 0.000 1.173 51 I CB 1.618 39.665 38.000 0.078 0.000 1.326 51 I HN -0.361 nan 8.210 nan 0.000 0.462 52 V N 7.444 127.455 119.914 0.161 0.000 2.509 52 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 52 V C 0.030 176.152 176.094 0.047 0.000 1.047 52 V CA -0.487 61.897 62.300 0.140 0.000 0.952 52 V CB 2.007 33.992 31.823 0.270 0.000 0.988 52 V HN 0.396 nan 8.190 nan 0.000 0.469 53 V N 5.622 125.575 119.914 0.065 0.000 2.462 53 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 53 V C -0.376 175.767 176.094 0.081 0.000 1.020 53 V CA -0.584 61.762 62.300 0.076 0.000 0.857 53 V CB 1.426 33.312 31.823 0.105 0.000 1.013 53 V HN 0.966 nan 8.190 nan 0.000 0.431 54 Q N 2.200 122.023 119.800 0.038 0.000 2.416 54 Q HA 0.828 5.168 4.340 -0.000 0.000 0.279 54 Q C -0.386 175.527 176.000 -0.145 0.000 1.101 54 Q CA -0.776 55.020 55.803 -0.013 0.000 0.830 54 Q CB 2.763 31.493 28.738 -0.013 0.000 1.402 54 Q HN 0.794 nan 8.270 nan 0.000 0.445 55 S N -0.676 114.891 115.700 -0.222 0.000 2.715 55 S HA 0.886 5.356 4.470 -0.000 0.000 0.307 55 S C -0.434 174.048 174.600 -0.198 0.000 1.119 55 S CA -0.657 57.274 58.200 -0.448 0.000 0.937 55 S CB 1.594 64.442 63.200 -0.587 0.000 1.150 55 S HN 0.605 nan 8.310 nan 0.000 0.521 56 V N -3.249 116.568 119.914 -0.161 0.000 3.188 56 V HA 0.645 4.765 4.120 -0.000 0.000 0.305 56 V C -2.382 173.735 176.094 0.039 0.000 1.232 56 V CA -2.083 60.199 62.300 -0.030 0.000 1.043 56 V CB 1.193 33.014 31.823 -0.004 0.000 1.068 56 V HN 0.683 nan 8.190 nan 0.000 0.439 57 P HA 0.077 nan 4.420 nan 0.000 0.212 57 P C 0.670 178.183 177.300 0.356 0.000 1.180 57 P CA 2.050 65.269 63.100 0.197 0.000 0.906 57 P CB 0.160 31.976 31.700 0.195 0.000 0.782 58 G N -1.666 107.313 108.800 0.298 0.000 2.788 58 G HA2 0.344 4.304 3.960 -0.000 0.000 0.293 58 G HA3 0.344 4.304 3.960 -0.000 0.000 0.293 58 G C 0.805 175.775 174.900 0.118 0.000 1.305 58 G CA -0.156 45.080 45.100 0.226 0.000 1.005 58 G HN -0.053 nan 8.290 nan 0.000 0.496 59 S N -0.734 114.988 115.700 0.035 0.000 2.399 59 S HA -0.111 4.359 4.470 -0.000 0.000 0.231 59 S C 1.584 176.210 174.600 0.042 0.000 1.022 59 S CA 0.935 59.143 58.200 0.014 0.000 0.983 59 S CB -0.271 62.909 63.200 -0.033 0.000 0.803 59 S HN 0.607 nan 8.310 nan 0.000 0.480 60 W N 2.412 123.666 121.300 -0.077 0.000 2.350 60 W HA -0.165 4.495 4.660 -0.000 0.000 0.289 60 W C 1.125 177.628 176.519 -0.025 0.000 1.215 60 W CA 1.468 58.781 57.345 -0.055 0.000 1.236 60 W CB -0.152 29.277 29.460 -0.051 0.000 1.130 60 W HN 0.304 nan 8.180 nan 0.000 0.541 61 E N 0.274 120.541 120.200 0.112 0.000 2.358 61 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 61 E C 1.925 178.492 176.600 -0.054 0.000 1.010 61 E CA 0.422 56.845 56.400 0.038 0.000 0.856 61 E CB -0.680 29.079 29.700 0.098 0.000 0.795 61 E HN 0.068 nan 8.360 nan 0.000 0.504 62 L N 1.333 122.514 121.223 -0.069 0.000 1.956 62 L HA -0.177 4.163 4.340 -0.000 0.000 0.216 62 L C -0.735 176.069 176.870 -0.110 0.000 1.073 62 L CA 2.220 57.009 54.840 -0.085 0.000 0.762 62 L CB -1.624 40.382 42.059 -0.090 0.000 0.889 62 L HN 0.187 nan 8.230 nan 0.000 0.433 63 P HA -0.206 nan 4.420 nan 0.000 0.215 63 P C 2.035 179.262 177.300 -0.121 0.000 1.157 63 P CA 1.525 64.535 63.100 -0.151 0.000 0.868 63 P CB -0.092 31.481 31.700 -0.212 0.000 0.788 64 I N 0.473 120.959 120.570 -0.141 0.000 2.226 64 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 64 I C 2.344 178.439 176.117 -0.035 0.000 1.100 64 I CA 1.454 62.706 61.300 -0.079 0.000 1.374 64 I CB -1.201 36.759 38.000 -0.067 0.000 1.057 64 I HN -0.122 nan 8.210 nan 0.000 0.413 65 A N -0.392 122.405 122.820 -0.038 0.000 1.902 65 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 65 A C 2.371 179.947 177.584 -0.013 0.000 1.181 65 A CA 2.092 54.118 52.037 -0.018 0.000 0.623 65 A CB -1.238 17.745 19.000 -0.028 0.000 0.818 65 A HN 0.326 nan 8.150 nan 0.000 0.443 66 V N 0.058 119.952 119.914 -0.033 0.000 2.358 66 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 66 V C 2.708 178.820 176.094 0.030 0.000 1.047 66 V CA 2.192 64.477 62.300 -0.026 0.000 1.035 66 V CB -0.771 31.018 31.823 -0.057 0.000 0.658 66 V HN 0.748 nan 8.190 nan 0.000 0.452 67 Q N -0.205 119.607 119.800 0.020 0.000 2.096 67 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 67 Q C 2.491 178.560 176.000 0.115 0.000 0.982 67 Q CA 1.514 57.355 55.803 0.062 0.000 0.850 67 Q CB 0.009 28.759 28.738 0.020 0.000 0.901 67 Q HN 0.449 nan 8.270 nan 0.000 0.422 68 R N 0.330 120.875 120.500 0.075 0.000 2.093 68 R HA -0.015 4.325 4.340 -0.000 0.000 0.224 68 R C 2.325 178.686 176.300 0.101 0.000 1.101 68 R CA 0.420 56.565 56.100 0.075 0.000 0.979 68 R CB -0.861 29.466 30.300 0.045 0.000 0.877 68 R HN 0.384 nan 8.270 nan 0.000 0.441 69 L N 0.029 121.320 121.223 0.112 0.000 1.989 69 L HA -0.252 4.087 4.340 -0.000 0.000 0.211 69 L C 2.390 179.436 176.870 0.294 0.000 1.071 69 L CA 1.770 56.705 54.840 0.158 0.000 0.749 69 L CB -0.500 41.600 42.059 0.069 0.000 0.890 69 L HN 0.105 nan 8.230 nan 0.000 0.431 70 Y N 0.163 120.574 120.300 0.185 0.000 2.128 70 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 70 Y C 3.024 179.021 175.900 0.162 0.000 1.154 70 Y CA 1.902 60.163 58.100 0.269 0.000 1.149 70 Y CB -0.652 37.905 38.460 0.162 0.000 0.976 70 Y HN 0.268 nan 8.280 nan 0.000 0.505 71 S N -0.055 115.694 115.700 0.083 0.000 2.372 71 S HA -0.316 4.153 4.470 -0.000 0.000 0.227 71 S C 2.265 176.807 174.600 -0.096 0.000 1.044 71 S CA 1.825 60.006 58.200 -0.032 0.000 1.050 71 S CB -0.975 62.257 63.200 0.054 0.000 0.901 71 S HN 0.681 nan 8.310 nan 0.000 0.447 72 A N 1.313 124.121 122.820 -0.020 0.000 1.858 72 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 72 A C 2.478 180.002 177.584 -0.099 0.000 1.190 72 A CA 2.497 54.519 52.037 -0.027 0.000 0.617 72 A CB -1.519 17.503 19.000 0.036 0.000 0.827 72 A HN 0.958 nan 8.150 nan 0.000 0.443 73 S N -0.249 115.376 115.700 -0.125 0.000 2.423 73 S HA -0.312 4.158 4.470 -0.000 0.000 0.238 73 S C 1.864 176.268 174.600 -0.327 0.000 1.028 73 S CA 1.759 59.769 58.200 -0.316 0.000 1.000 73 S CB -0.640 62.192 63.200 -0.613 0.000 0.797 73 S HN 0.702 nan 8.310 nan 0.000 0.487 74 Q N 0.771 120.361 119.800 -0.350 0.000 2.083 74 Q HA 0.140 4.480 4.340 -0.000 0.000 0.198 74 Q C 2.320 178.220 176.000 -0.167 0.000 0.969 74 Q CA 1.303 56.931 55.803 -0.290 0.000 0.838 74 Q CB -0.418 28.128 28.738 -0.320 0.000 0.900 74 Q HN 0.571 nan 8.270 nan 0.000 0.436 75 L N 1.000 122.144 121.223 -0.131 0.000 2.261 75 L HA -0.187 4.152 4.340 -0.000 0.000 0.216 75 L C 1.267 178.089 176.870 -0.080 0.000 1.114 75 L CA 0.803 55.593 54.840 -0.084 0.000 0.777 75 L CB -0.442 41.581 42.059 -0.060 0.000 0.910 75 L HN 0.281 nan 8.230 nan 0.000 0.440 108 T N 0.239 114.738 114.554 -0.092 0.000 0.541 108 T HA 0.292 4.642 4.350 -0.000 0.000 0.774 108 T C 0.982 175.589 174.700 -0.156 0.000 0.992 108 T CA 0.708 62.733 62.100 -0.124 0.000 4.077 108 T CB -1.686 67.134 68.868 -0.080 0.000 2.303 108 T HN 3.141 nan 8.240 nan 0.000 0.398 109 G N 2.344 111.035 108.800 -0.182 0.000 3.055 109 G HA2 0.281 4.241 3.960 -0.000 0.000 0.686 109 G HA3 0.281 4.241 3.960 -0.000 0.000 0.686 109 G C -2.186 172.548 174.900 -0.276 0.000 1.087 109 G CA -0.377 44.620 45.100 -0.171 0.000 0.779 109 G HN 1.157 nan 8.290 nan 0.000 0.599 110 P HA 0.271 nan 4.420 nan 0.000 0.264 110 P C 0.360 177.610 177.300 -0.083 0.000 1.183 110 P CA 0.159 63.105 63.100 -0.257 0.000 0.763 110 P CB 0.270 31.873 31.700 -0.161 0.000 0.807 111 F N 1.612 121.659 119.950 0.161 0.000 2.595 111 F HA -0.036 4.490 4.527 -0.000 0.000 0.359 111 F C 1.895 177.816 175.800 0.202 0.000 1.147 111 F CA 0.833 58.943 58.000 0.183 0.000 1.341 111 F CB -0.179 38.944 39.000 0.205 0.000 1.104 111 F HN 0.340 nan 8.300 nan 0.000 0.603 112 D N 0.838 121.426 120.400 0.313 0.000 2.346 112 D HA 0.279 4.919 4.640 -0.000 0.000 0.206 112 D C 0.321 176.708 176.300 0.146 0.000 1.001 112 D CA 0.663 54.777 54.000 0.190 0.000 0.871 112 D CB 0.472 41.347 40.800 0.125 0.000 0.943 112 D HN 0.440 nan 8.370 nan 0.000 0.518 113 A N 0.285 123.200 122.820 0.158 0.000 2.605 113 A HA 0.624 4.944 4.320 -0.000 0.000 0.294 113 A C -1.692 175.910 177.584 0.030 0.000 1.062 113 A CA -0.604 51.476 52.037 0.071 0.000 0.682 113 A CB 1.014 20.044 19.000 0.051 0.000 1.278 113 A HN 0.036 nan 8.150 nan 0.000 0.410 114 L N 0.941 122.145 121.223 -0.031 0.000 2.354 114 L HA 0.746 5.086 4.340 -0.000 0.000 0.264 114 L C -0.903 175.922 176.870 -0.075 0.000 1.008 114 L CA -0.562 54.221 54.840 -0.095 0.000 0.819 114 L CB 2.227 44.219 42.059 -0.111 0.000 1.339 114 L HN 0.637 nan 8.230 nan 0.000 0.420 115 I N 1.410 121.927 120.570 -0.088 0.000 2.499 115 I HA 0.620 4.790 4.170 -0.000 0.000 0.288 115 I C -0.502 175.555 176.117 -0.100 0.000 1.048 115 I CA -0.616 60.638 61.300 -0.076 0.000 1.062 115 I CB 2.138 40.131 38.000 -0.012 0.000 1.238 115 I HN 0.606 nan 8.210 nan 0.000 0.426 116 A N 7.797 130.521 122.820 -0.160 0.000 2.287 116 A HA 0.823 5.143 4.320 -0.000 0.000 0.317 116 A C -0.679 176.749 177.584 -0.260 0.000 1.220 116 A CA -0.382 51.554 52.037 -0.168 0.000 0.835 116 A CB 0.490 19.392 19.000 -0.163 0.000 1.180 116 A HN 0.679 nan 8.150 nan 0.000 0.500 117 I N 2.590 123.083 120.570 -0.128 0.000 2.389 117 I HA 0.636 4.806 4.170 -0.000 0.000 0.288 117 I C 0.601 176.697 176.117 -0.036 0.000 0.999 117 I CA -0.238 60.999 61.300 -0.105 0.000 1.129 117 I CB 2.187 40.249 38.000 0.103 0.000 1.288 117 I HN 0.742 nan 8.210 nan 0.000 0.444 118 G N 4.526 113.265 108.800 -0.101 0.000 2.692 118 G HA2 0.666 4.626 3.960 -0.000 0.000 0.291 118 G HA3 0.666 4.626 3.960 -0.000 0.000 0.291 118 G C -1.789 173.109 174.900 -0.003 0.000 1.423 118 G CA -0.423 44.661 45.100 -0.027 0.000 0.843 118 G HN 0.260 nan 8.290 nan 0.000 0.486 119 V N 1.964 121.918 119.914 0.066 0.000 2.445 119 V HA 0.365 4.485 4.120 -0.000 0.000 0.283 119 V C -0.820 175.345 176.094 0.119 0.000 1.014 119 V CA -0.759 61.598 62.300 0.094 0.000 0.852 119 V CB 1.243 33.141 31.823 0.126 0.000 1.021 119 V HN 0.565 nan 8.190 nan 0.000 0.435 120 L N 5.933 127.238 121.223 0.136 0.000 2.307 120 L HA 0.638 4.978 4.340 -0.000 0.000 0.282 120 L C -0.197 176.869 176.870 0.326 0.000 1.051 120 L CA -0.126 54.856 54.840 0.236 0.000 0.804 120 L CB 1.527 43.731 42.059 0.242 0.000 1.197 120 L HN 0.482 nan 8.230 nan 0.000 0.431 121 I N 3.390 124.087 120.570 0.211 0.000 2.533 121 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 121 I C 0.311 176.251 176.117 -0.296 0.000 1.056 121 I CA -1.105 60.158 61.300 -0.062 0.000 1.057 121 I CB 2.208 40.213 38.000 0.009 0.000 1.240 121 I HN 0.400 nan 8.210 nan 0.000 0.423 122 K N 3.659 123.531 120.400 -0.880 0.000 2.530 122 K HA 0.093 4.413 4.320 -0.000 0.000 0.280 122 K C 0.254 176.723 176.600 -0.218 0.000 1.004 122 K CA 0.340 56.165 56.287 -0.770 0.000 1.071 122 K CB 0.757 32.840 32.500 -0.695 0.000 0.876 122 K HN 0.906 nan 8.250 nan 0.000 0.487 123 G N 2.881 111.656 108.800 -0.042 0.000 2.849 123 G HA2 0.132 4.092 3.960 -0.000 0.000 0.174 123 G HA3 0.132 4.092 3.960 -0.000 0.000 0.174 123 G C 0.290 175.201 174.900 0.020 0.000 1.370 123 G CA -0.199 44.917 45.100 0.027 0.000 1.040 123 G HN 0.657 nan 8.290 nan 0.000 0.582 124 E N -0.773 119.452 120.200 0.041 0.000 2.340 124 E HA 0.107 4.457 4.350 -0.000 0.000 0.194 124 E C 1.294 177.926 176.600 0.053 0.000 0.996 124 E CA 0.684 57.104 56.400 0.034 0.000 0.869 124 E CB 0.370 30.087 29.700 0.028 0.000 0.835 124 E HN 0.455 nan 8.360 nan 0.000 0.493 125 T N -2.061 112.542 114.554 0.082 0.000 2.889 125 T HA 0.253 4.603 4.350 -0.000 0.000 0.278 125 T C 0.874 175.669 174.700 0.159 0.000 0.995 125 T CA -0.798 61.368 62.100 0.110 0.000 0.966 125 T CB 1.074 70.010 68.868 0.112 0.000 1.237 125 T HN -0.233 nan 8.240 nan 0.000 0.591 126 M N 0.299 120.010 119.600 0.186 0.000 2.628 126 M HA 0.119 4.599 4.480 -0.000 0.000 0.232 126 M C 1.580 178.029 176.300 0.248 0.000 1.128 126 M CA 0.537 55.950 55.300 0.187 0.000 1.040 126 M CB -2.062 30.673 32.600 0.226 0.000 1.608 126 M HN 0.894 nan 8.290 nan 0.000 0.507 127 H N 0.778 119.949 119.070 0.168 0.000 2.319 127 H HA -0.248 4.308 4.556 -0.000 0.000 0.297 127 H C 1.751 177.147 175.328 0.113 0.000 1.097 127 H CA 2.531 58.660 56.048 0.135 0.000 1.285 127 H CB -0.257 29.546 29.762 0.068 0.000 1.368 127 H HN 0.307 nan 8.280 nan 0.000 0.495 128 F N 2.120 122.089 119.950 0.031 0.000 2.043 128 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 128 F C 2.401 178.139 175.800 -0.104 0.000 1.118 128 F CA 2.245 60.213 58.000 -0.055 0.000 1.202 128 F CB -0.423 38.571 39.000 -0.011 0.000 0.965 128 F HN 0.424 nan 8.300 nan 0.000 0.482 129 E N -0.761 119.273 120.200 -0.275 0.000 2.110 129 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 129 E C 2.182 178.504 176.600 -0.463 0.000 0.988 129 E CA 1.626 57.733 56.400 -0.490 0.000 0.804 129 E CB -1.390 28.095 29.700 -0.358 0.000 0.745 129 E HN 0.533 nan 8.360 nan 0.000 0.458 130 Y N 0.929 121.143 120.300 -0.142 0.000 2.373 130 Y HA 0.034 4.584 4.550 -0.000 0.000 0.293 130 Y C 2.326 178.170 175.900 -0.093 0.000 1.129 130 Y CA 0.446 58.485 58.100 -0.101 0.000 1.226 130 Y CB -0.176 38.238 38.460 -0.077 0.000 1.000 130 Y HN -0.017 nan 8.280 nan 0.000 0.549 131 I N -1.252 119.264 120.570 -0.091 0.000 2.400 131 I HA -0.176 3.993 4.170 -0.000 0.000 0.248 131 I C 2.487 178.561 176.117 -0.071 0.000 1.109 131 I CA 0.847 62.126 61.300 -0.035 0.000 1.425 131 I CB -0.442 37.421 38.000 -0.229 0.000 1.094 131 I HN 0.123 nan 8.210 nan 0.000 0.425 132 A N 0.581 123.241 122.820 -0.266 0.000 1.883 132 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 132 A C 1.968 179.484 177.584 -0.114 0.000 1.186 132 A CA 2.469 54.346 52.037 -0.266 0.000 0.624 132 A CB -0.782 17.873 19.000 -0.575 0.000 0.822 132 A HN 0.430 nan 8.150 nan 0.000 0.444 133 D N -0.852 119.489 120.400 -0.099 0.000 2.144 133 D HA -0.080 4.560 4.640 -0.000 0.000 0.199 133 D C 2.112 178.496 176.300 0.140 0.000 0.984 133 D CA 1.621 55.639 54.000 0.031 0.000 0.834 133 D CB 0.034 40.843 40.800 0.014 0.000 0.955 133 D HN 0.356 nan 8.370 nan 0.000 0.465 134 S N -1.092 114.664 115.700 0.093 0.000 2.377 134 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 134 S C 2.139 176.701 174.600 -0.062 0.000 1.030 134 S CA 0.482 58.716 58.200 0.057 0.000 0.970 134 S CB -0.055 63.236 63.200 0.150 0.000 0.830 134 S HN 0.138 nan 8.310 nan 0.000 0.473 135 V N 1.795 121.669 119.914 -0.067 0.000 2.407 135 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 135 V C 2.398 178.475 176.094 -0.029 0.000 1.055 135 V CA 1.721 63.956 62.300 -0.108 0.000 1.049 135 V CB -0.853 30.933 31.823 -0.061 0.000 0.662 135 V HN 0.405 nan 8.190 nan 0.000 0.455 136 S N -0.784 114.920 115.700 0.007 0.000 2.343 136 S HA -0.246 4.224 4.470 -0.000 0.000 0.219 136 S C 1.891 176.360 174.600 -0.218 0.000 1.033 136 S CA 1.950 60.097 58.200 -0.089 0.000 1.014 136 S CB -0.424 62.654 63.200 -0.203 0.000 0.915 136 S HN 0.718 nan 8.310 nan 0.000 0.435 137 H N 0.684 119.677 119.070 -0.128 0.000 2.387 137 H HA 0.046 4.602 4.556 -0.000 0.000 0.299 137 H C 2.380 177.632 175.328 -0.127 0.000 1.090 137 H CA 1.235 57.208 56.048 -0.125 0.000 1.332 137 H CB -0.742 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 0.429 109.206 108.800 -0.038 0.000 2.446 138 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 138 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 138 G C 1.619 176.457 174.900 -0.102 0.000 1.168 138 G CA 0.989 46.022 45.100 -0.111 0.000 0.771 138 G HN 0.296 nan 8.290 nan 0.000 0.551 139 L N -0.565 120.604 121.223 -0.090 0.000 2.056 139 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 139 L C 2.815 179.629 176.870 -0.092 0.000 1.078 139 L CA 1.291 56.090 54.840 -0.069 0.000 0.749 139 L CB -0.366 41.699 42.059 0.009 0.000 0.901 139 L HN 0.269 nan 8.230 nan 0.000 0.433 140 M N 0.181 119.700 119.600 -0.134 0.000 2.149 140 M HA -0.221 4.259 4.480 -0.000 0.000 0.261 140 M C 2.303 178.540 176.300 -0.106 0.000 1.064 140 M CA 1.732 56.941 55.300 -0.153 0.000 1.102 140 M CB -0.490 31.977 32.600 -0.222 0.000 1.369 140 M HN 0.055 nan 8.290 nan 0.000 0.408 141 R N -0.753 119.698 120.500 -0.083 0.000 2.062 141 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 141 R C 1.836 178.095 176.300 -0.069 0.000 1.136 141 R CA 1.932 57.994 56.100 -0.064 0.000 0.948 141 R CB -0.627 29.644 30.300 -0.049 0.000 0.845 141 R HN 0.315 nan 8.270 nan 0.000 0.430 142 V N 1.709 121.578 119.914 -0.075 0.000 2.380 142 V HA -0.314 3.806 4.120 -0.000 0.000 0.251 142 V C 2.562 178.598 176.094 -0.095 0.000 1.063 142 V CA 2.312 64.567 62.300 -0.075 0.000 1.055 142 V CB -0.730 31.048 31.823 -0.075 0.000 0.657 142 V HN 0.519 nan 8.190 nan 0.000 0.455 143 Q N -0.295 119.446 119.800 -0.098 0.000 1.993 143 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 143 Q C 2.264 178.202 176.000 -0.102 0.000 0.984 143 Q CA 2.021 57.761 55.803 -0.106 0.000 0.837 143 Q CB -0.162 28.519 28.738 -0.094 0.000 0.902 143 Q HN 0.617 nan 8.270 nan 0.000 0.423 144 L N 0.459 121.628 121.223 -0.091 0.000 2.093 144 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 144 L C 2.031 178.859 176.870 -0.071 0.000 1.085 144 L CA 0.918 55.708 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 0.261 nan 8.230 nan 0.000 0.435 145 D N -0.527 119.836 120.400 -0.063 0.000 2.078 145 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 145 D C 2.208 178.484 176.300 -0.040 0.000 0.990 145 D CA 1.701 55.675 54.000 -0.043 0.000 0.827 145 D CB -0.145 40.635 40.800 -0.034 0.000 0.975 145 D HN 0.034 nan 8.370 nan 0.000 0.451 146 T N -1.619 112.891 114.554 -0.073 0.000 2.995 146 T HA 0.120 4.470 4.350 -0.000 0.000 0.269 146 T C 1.317 175.940 174.700 -0.128 0.000 1.091 146 T CA 1.457 63.487 62.100 -0.115 0.000 1.128 146 T CB -0.333 68.370 68.868 -0.276 0.000 0.891 146 T HN 0.348 nan 8.240 nan 0.000 0.492 147 G N 0.423 109.158 108.800 -0.108 0.000 2.155 147 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 147 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 147 G C 0.100 174.952 174.900 -0.080 0.000 0.983 147 G CA 0.341 45.395 45.100 -0.077 0.000 0.676 147 G HN 0.640 nan 8.290 nan 0.000 0.528 148 V N 0.710 120.527 119.914 -0.163 0.000 2.495 148 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 148 V C -1.974 174.058 176.094 -0.103 0.000 1.031 148 V CA -1.991 60.215 62.300 -0.157 0.000 0.871 148 V CB 2.166 33.755 31.823 -0.390 0.000 0.988 148 V HN 0.045 nan 8.190 nan 0.000 0.432 149 P HA 0.129 nan 4.420 nan 0.000 0.264 149 P C -0.815 176.461 177.300 -0.039 0.000 1.193 149 P CA 0.177 63.273 63.100 -0.007 0.000 0.763 149 P CB 0.537 32.267 31.700 0.051 0.000 0.810 150 V N 5.865 125.750 119.914 -0.047 0.000 2.349 150 V HA 0.193 4.313 4.120 -0.000 0.000 0.284 150 V C 0.234 176.305 176.094 -0.039 0.000 1.014 150 V CA -0.767 61.499 62.300 -0.057 0.000 0.826 150 V CB 1.054 32.835 31.823 -0.070 0.000 1.009 150 V HN 0.405 nan 8.190 nan 0.000 0.431 151 I N 4.523 125.066 120.570 -0.046 0.000 2.598 151 I HA 0.069 4.239 4.170 -0.000 0.000 0.284 151 I C 0.236 176.266 176.117 -0.145 0.000 1.140 151 I CA 0.085 61.347 61.300 -0.062 0.000 1.420 151 I CB -0.032 37.942 38.000 -0.043 0.000 1.387 151 I HN 0.542 nan 8.210 nan 0.000 0.553 152 F N 6.202 125.964 119.950 -0.313 0.000 2.566 152 F HA 0.395 4.922 4.527 0.000 0.000 0.349 152 F C 1.142 176.486 175.800 -0.760 0.000 1.245 152 F CA -0.706 57.059 58.000 -0.392 0.000 1.169 152 F CB 0.031 38.877 39.000 -0.257 0.000 1.470 152 F HN 0.506 nan 8.300 nan 0.000 0.634 153 G N 4.848 112.897 108.800 -1.252 0.000 3.949 153 G HA2 0.387 4.347 3.960 -0.000 0.000 0.295 153 G HA3 0.387 4.347 3.960 -0.000 0.000 0.295 153 G C -0.769 173.287 174.900 -1.407 0.000 1.286 153 G CA -0.172 43.594 45.100 -2.222 0.000 1.171 153 G HN 0.337 nan 8.290 nan 0.000 0.586 154 V N 1.584 120.693 119.914 -1.342 0.000 2.398 154 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 154 V C 0.096 175.888 176.094 -0.502 0.000 1.026 154 V CA -0.725 61.060 62.300 -0.857 0.000 0.868 154 V CB 1.685 32.932 31.823 -0.959 0.000 0.982 154 V HN 0.213 nan 8.190 nan 0.000 0.443 155 L N 4.867 126.003 121.223 -0.146 0.000 2.289 155 L HA 0.537 4.877 4.340 -0.000 0.000 0.285 155 L C 0.413 177.334 176.870 0.084 0.000 1.049 155 L CA -0.246 54.607 54.840 0.021 0.000 0.804 155 L CB 1.770 43.877 42.059 0.081 0.000 1.195 155 L HN 0.780 nan 8.230 nan 0.000 0.428 156 T N 0.254 114.902 114.554 0.156 0.000 3.253 156 T HA 0.513 4.863 4.350 -0.000 0.000 0.391 156 T C -0.237 174.657 174.700 0.323 0.000 1.527 156 T CA -0.544 61.743 62.100 0.312 0.000 1.268 156 T CB 0.613 69.618 68.868 0.229 0.000 1.126 156 T HN 0.160 nan 8.240 nan 0.000 0.620 157 V N 3.313 123.355 119.914 0.214 0.000 3.096 157 V HA 0.470 4.590 4.120 -0.000 0.000 0.319 157 V C 0.973 176.977 176.094 -0.150 0.000 1.082 157 V CA -0.843 61.486 62.300 0.047 0.000 1.022 157 V CB 1.825 33.664 31.823 0.027 0.000 1.103 157 V HN 0.815 nan 8.190 nan 0.000 0.455 158 L N 1.163 122.306 121.223 -0.133 0.000 2.575 158 L HA 0.266 4.606 4.340 -0.000 0.000 0.228 158 L C 0.641 177.427 176.870 -0.141 0.000 1.075 158 L CA 0.414 55.131 54.840 -0.206 0.000 0.867 158 L CB 0.469 42.452 42.059 -0.127 0.000 1.097 158 L HN 0.847 nan 8.230 nan 0.000 0.485 159 T N -5.876 108.630 114.554 -0.080 0.000 2.900 159 T HA 0.288 4.638 4.350 -0.000 0.000 0.303 159 T C -0.008 174.676 174.700 -0.027 0.000 1.142 159 T CA -0.657 61.414 62.100 -0.050 0.000 1.007 159 T CB 2.206 71.054 68.868 -0.034 0.000 1.156 159 T HN -0.136 nan 8.240 nan 0.000 0.490 160 D N 0.885 121.277 120.400 -0.013 0.000 2.133 160 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 160 D C 1.546 177.844 176.300 -0.002 0.000 1.001 160 D CA 1.797 55.798 54.000 0.001 0.000 0.844 160 D CB 0.017 40.821 40.800 0.007 0.000 0.944 160 D HN 0.657 nan 8.370 nan 0.000 0.447 161 D N 0.216 120.612 120.400 -0.006 0.000 2.158 161 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 161 D C 2.075 178.369 176.300 -0.010 0.000 0.995 161 D CA 0.890 54.886 54.000 -0.006 0.000 0.846 161 D CB -0.161 40.636 40.800 -0.005 0.000 0.941 161 D HN 0.447 nan 8.370 nan 0.000 0.456 162 Q N 0.557 120.350 119.800 -0.011 0.000 2.084 162 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 162 Q C 2.331 178.316 176.000 -0.025 0.000 0.978 162 Q CA 1.301 57.096 55.803 -0.014 0.000 0.844 162 Q CB -0.144 28.588 28.738 -0.010 0.000 0.898 162 Q HN 0.213 nan 8.270 nan 0.000 0.426 163 A N 1.895 124.706 122.820 -0.014 0.000 1.865 163 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 163 A C 1.998 179.563 177.584 -0.031 0.000 1.191 163 A CA 1.706 53.736 52.037 -0.012 0.000 0.623 163 A CB -0.411 18.599 19.000 0.016 0.000 0.826 163 A HN 0.202 nan 8.150 nan 0.000 0.444 164 K N -0.321 120.066 120.400 -0.021 0.000 2.044 164 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 164 K C 2.334 178.911 176.600 -0.038 0.000 1.049 164 K CA 1.304 57.576 56.287 -0.026 0.000 0.927 164 K CB -0.418 32.074 32.500 -0.014 0.000 0.713 164 K HN 0.457 nan 8.250 nan 0.000 0.443 165 A N 1.524 124.325 122.820 -0.032 0.000 1.883 165 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 165 A C 2.069 179.620 177.584 -0.054 0.000 1.186 165 A CA 1.687 53.709 52.037 -0.024 0.000 0.624 165 A CB -0.410 18.586 19.000 -0.007 0.000 0.822 165 A HN 0.148 nan 8.150 nan 0.000 0.444 166 R N -0.461 119.961 120.500 -0.131 0.000 2.237 166 R HA 0.140 4.480 4.340 -0.000 0.000 0.219 166 R C 1.721 177.859 176.300 -0.270 0.000 1.080 166 R CA 0.993 56.893 56.100 -0.333 0.000 0.995 166 R CB -0.451 29.562 30.300 -0.478 0.000 0.875 166 R HN 0.486 nan 8.270 nan 0.000 0.462 167 A N -0.936 121.790 122.820 -0.157 0.000 2.308 167 A HA 0.408 4.728 4.320 -0.000 0.000 0.217 167 A C 1.422 178.926 177.584 -0.132 0.000 1.216 167 A CA 0.433 52.380 52.037 -0.151 0.000 0.864 167 A CB -0.136 18.811 19.000 -0.089 0.000 0.902 167 A HN 0.312 nan 8.150 nan 0.000 0.499 168 G N -1.275 107.463 108.800 -0.102 0.000 2.184 168 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 168 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 168 G C 1.141 176.012 174.900 -0.049 0.000 0.975 168 G CA 0.706 45.761 45.100 -0.076 0.000 0.642 168 G HN 0.642 nan 8.290 nan 0.000 0.536 169 V N 0.963 120.849 119.914 -0.047 0.000 2.282 169 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 169 V C 2.098 178.180 176.094 -0.020 0.000 1.057 169 V CA 1.978 64.259 62.300 -0.031 0.000 1.032 169 V CB -0.378 31.429 31.823 -0.027 0.000 0.645 169 V HN 0.560 nan 8.190 nan 0.000 0.447 170 I N 0.516 121.077 120.570 -0.015 0.000 2.836 170 I HA 0.052 4.222 4.170 -0.000 0.000 0.285 170 I C 0.654 176.770 176.117 -0.002 0.000 1.174 170 I CA -0.324 60.972 61.300 -0.006 0.000 1.405 170 I CB 0.201 38.200 38.000 -0.002 0.000 1.385 170 I HN 0.241 nan 8.210 nan 0.000 0.594 171 E N 3.851 124.051 120.200 0.000 0.000 2.529 171 E HA -0.014 4.336 4.350 -0.000 0.000 0.259 171 E C 0.854 177.459 176.600 0.009 0.000 0.966 171 E CA 0.594 56.996 56.400 0.003 0.000 0.937 171 E CB 0.112 29.813 29.700 0.002 0.000 0.923 171 E HN 0.878 nan 8.360 nan 0.000 0.468 172 G N 3.142 111.949 108.800 0.011 0.000 2.390 172 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.299 172 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.299 172 G C 0.177 175.097 174.900 0.034 0.000 1.002 172 G CA 0.889 46.001 45.100 0.020 0.000 0.979 172 G HN 0.617 nan 8.290 nan 0.000 0.513 173 S N -1.282 114.439 115.700 0.035 0.000 2.537 173 S HA 0.593 5.063 4.470 -0.000 0.000 0.301 173 S C -0.312 174.338 174.600 0.084 0.000 1.092 173 S CA -0.844 57.390 58.200 0.056 0.000 1.048 173 S CB 2.051 65.268 63.200 0.028 0.000 1.053 173 S HN 0.723 nan 8.310 nan 0.000 0.501 174 H N 2.460 121.546 119.070 0.026 0.000 2.800 174 H HA 0.352 4.908 4.556 -0.000 0.000 0.291 174 H C 0.042 175.404 175.328 0.056 0.000 1.076 174 H CA -0.104 55.957 56.048 0.021 0.000 1.452 174 H CB 0.256 30.022 29.762 0.007 0.000 1.461 174 H HN 0.670 nan 8.280 nan 0.000 0.488 175 N N 3.657 122.077 118.700 -0.467 0.000 2.431 175 N HA -0.069 4.671 4.740 -0.000 0.000 0.265 175 N C 0.281 175.353 175.510 -0.730 0.000 1.184 175 N CA 0.216 52.998 53.050 -0.448 0.000 0.943 175 N CB 0.246 38.533 38.487 -0.333 0.000 1.080 175 N HN 0.678 nan 8.380 nan 0.000 0.477 176 H N 2.233 120.835 119.070 -0.781 0.000 2.521 176 H HA 0.038 4.594 4.556 -0.000 0.000 0.286 176 H C 1.801 176.245 175.328 -1.474 0.000 1.034 176 H CA 1.160 56.651 56.048 -0.930 0.000 1.278 176 H CB -0.171 29.168 29.762 -0.704 0.000 1.386 176 H HN 0.745 nan 8.280 nan 0.000 0.567 177 G N 0.623 108.748 108.800 -1.126 0.000 2.469 177 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 177 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 177 G C 1.557 176.186 174.900 -0.451 0.000 1.150 177 G CA 0.944 45.542 45.100 -0.837 0.000 0.763 177 G HN 0.443 nan 8.290 nan 0.000 0.561 178 E N 0.485 120.454 120.200 -0.386 0.000 2.097 178 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 178 E C 2.184 178.711 176.600 -0.123 0.000 1.000 178 E CA 1.233 57.517 56.400 -0.194 0.000 0.804 178 E CB -0.063 29.540 29.700 -0.163 0.000 0.740 178 E HN 0.346 nan 8.360 nan 0.000 0.454 179 D N -0.177 120.102 120.400 -0.202 0.000 2.117 179 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 179 D C 1.722 178.098 176.300 0.126 0.000 0.987 179 D CA 0.873 54.849 54.000 -0.040 0.000 0.829 179 D CB -0.279 40.485 40.800 -0.060 0.000 0.961 179 D HN 0.327 nan 8.370 nan 0.000 0.460 180 W N 1.374 122.687 121.300 0.023 0.000 2.358 180 W HA 0.047 4.707 4.660 -0.000 0.000 0.303 180 W C 2.584 179.108 176.519 0.009 0.000 1.208 180 W CA 0.792 58.148 57.345 0.018 0.000 1.274 180 W CB -1.577 27.889 29.460 0.011 0.000 1.138 180 W HN 0.012 nan 8.180 nan 0.000 0.515 181 G N 0.601 109.522 108.800 0.201 0.000 2.421 181 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 181 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 181 G C 1.557 176.510 174.900 0.090 0.000 1.171 181 G CA 0.929 46.099 45.100 0.117 0.000 0.775 181 G HN 0.070 nan 8.290 nan 0.000 0.543 182 L N 1.403 122.673 121.223 0.078 0.000 2.013 182 L HA -0.015 4.324 4.340 -0.000 0.000 0.212 182 L C 3.252 180.156 176.870 0.056 0.000 1.073 182 L CA 1.956 56.835 54.840 0.065 0.000 0.753 182 L CB -0.882 41.214 42.059 0.062 0.000 0.890 182 L HN 0.293 nan 8.230 nan 0.000 0.432 183 A N -1.252 121.621 122.820 0.087 0.000 1.930 183 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 183 A C 2.459 180.064 177.584 0.035 0.000 1.175 183 A CA 1.620 53.696 52.037 0.065 0.000 0.627 183 A CB -0.910 18.164 19.000 0.124 0.000 0.815 183 A HN 0.443 nan 8.150 nan 0.000 0.443 184 A N -0.387 122.471 122.820 0.063 0.000 1.883 184 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 184 A C 2.248 179.840 177.584 0.014 0.000 1.186 184 A CA 1.985 54.047 52.037 0.043 0.000 0.624 184 A CB -1.004 18.032 19.000 0.061 0.000 0.822 184 A HN 0.398 nan 8.150 nan 0.000 0.444 185 V N -0.089 119.831 119.914 0.010 0.000 2.261 185 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 185 V C 2.540 178.574 176.094 -0.101 0.000 1.047 185 V CA 2.353 64.648 62.300 -0.009 0.000 1.015 185 V CB -0.820 31.018 31.823 0.025 0.000 0.642 185 V HN 0.783 nan 8.190 nan 0.000 0.446 186 E N -0.282 119.795 120.200 -0.205 0.000 2.049 186 E HA -0.277 4.073 4.350 -0.000 0.000 0.198 186 E C 2.302 178.721 176.600 -0.302 0.000 1.007 186 E CA 1.842 57.948 56.400 -0.489 0.000 0.809 186 E CB -0.116 29.291 29.700 -0.488 0.000 0.749 186 E HN 0.353 nan 8.360 nan 0.000 0.450 187 M N 0.064 119.577 119.600 -0.145 0.000 2.159 187 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 187 M C 2.417 178.685 176.300 -0.054 0.000 1.063 187 M CA 1.514 56.775 55.300 -0.065 0.000 1.110 187 M CB -1.454 31.159 32.600 0.021 0.000 1.374 187 M HN 0.287 nan 8.290 nan 0.000 0.411 188 G N -0.079 108.698 108.800 -0.038 0.000 2.421 188 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 188 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 188 G C 1.696 176.571 174.900 -0.041 0.000 1.171 188 G CA 0.969 46.067 45.100 -0.002 0.000 0.775 188 G HN 0.342 nan 8.290 nan 0.000 0.543 189 V N 0.725 120.587 119.914 -0.086 0.000 2.287 189 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 189 V C 2.959 178.932 176.094 -0.201 0.000 1.053 189 V CA 2.212 64.453 62.300 -0.099 0.000 1.027 189 V CB -0.513 31.269 31.823 -0.068 0.000 0.646 189 V HN 0.316 nan 8.190 nan 0.000 0.447 190 R N -0.510 119.787 120.500 -0.338 0.000 2.081 190 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 190 R C 2.564 178.434 176.300 -0.717 0.000 1.131 190 R CA 1.676 57.347 56.100 -0.716 0.000 0.960 190 R CB -0.437 29.304 30.300 -0.932 0.000 0.856 190 R HN 0.408 nan 8.270 nan 0.000 0.436 191 R N 1.113 121.488 120.500 -0.208 0.000 2.083 191 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 191 R C 2.179 178.539 176.300 0.101 0.000 1.137 191 R CA 1.693 57.897 56.100 0.173 0.000 0.951 191 R CB -0.074 30.329 30.300 0.172 0.000 0.851 191 R HN 0.173 nan 8.270 nan 0.000 0.434 192 R N 0.253 120.753 120.500 0.001 0.000 2.094 192 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 192 R C 2.035 178.334 176.300 -0.001 0.000 1.137 192 R CA 1.989 58.097 56.100 0.014 0.000 0.943 192 R CB -0.364 29.931 30.300 -0.007 0.000 0.850 192 R HN 0.351 nan 8.270 nan 0.000 0.433 193 D N -0.464 119.874 120.400 -0.103 0.000 2.123 193 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 193 D C 1.808 178.111 176.300 0.005 0.000 0.992 193 D CA 0.957 54.893 54.000 -0.107 0.000 0.833 193 D CB -0.235 40.422 40.800 -0.239 0.000 0.954 193 D HN 0.307 nan 8.370 nan 0.000 0.455 194 W N 1.383 122.691 121.300 0.013 0.000 2.358 194 W HA -0.010 4.650 4.660 -0.000 0.000 0.303 194 W C 2.579 179.105 176.519 0.010 0.000 1.208 194 W CA 0.780 58.130 57.345 0.008 0.000 1.274 194 W CB -1.138 28.324 29.460 0.003 0.000 1.138 194 W HN -0.034 nan 8.180 nan 0.000 0.515 195 A N 0.245 123.212 122.820 0.246 0.000 2.070 195 A HA 0.046 4.366 4.320 -0.000 0.000 0.220 195 A C 2.069 179.715 177.584 0.104 0.000 1.159 195 A CA 2.039 54.166 52.037 0.149 0.000 0.656 195 A CB -0.782 18.291 19.000 0.121 0.000 0.800 195 A HN 0.115 nan 8.150 nan 0.000 0.453 196 A N -1.803 121.073 122.820 0.093 0.000 2.307 196 A HA 0.435 4.755 4.320 -0.000 0.000 0.218 196 A C 1.722 179.348 177.584 0.069 0.000 1.228 196 A CA 1.041 53.115 52.037 0.062 0.000 0.857 196 A CB -0.932 18.091 19.000 0.038 0.000 0.897 196 A HN 1.809 nan 8.150 nan 0.000 0.495 197 G N -0.154 108.706 108.800 0.100 0.000 2.155 197 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 197 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 197 G C 0.160 175.119 174.900 0.097 0.000 0.983 197 G CA 0.642 45.799 45.100 0.096 0.000 0.676 197 G HN 0.602 nan 8.290 nan 0.000 0.528 198 K N 0.996 121.455 120.400 0.098 0.000 2.218 198 K HA 0.547 4.867 4.320 -0.000 0.000 0.276 198 K C 0.786 177.456 176.600 0.117 0.000 1.022 198 K CA 0.478 56.808 56.287 0.072 0.000 0.946 198 K CB 1.034 33.548 32.500 0.023 0.000 1.000 198 K HN 0.415 nan 8.250 nan 0.000 0.468 199 T N 0.000 114.611 114.554 0.094 0.000 3.816 199 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 199 T CA 0.000 62.174 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