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_E 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 0.000 174.892 174.900 -0.013 0.000 0.946 5 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 6 P HA 0.758 nan 4.420 nan 0.000 0.289 6 P C -0.535 176.759 177.300 -0.010 0.000 1.300 6 P CA -0.663 62.436 63.100 -0.002 0.000 0.828 6 P CB 1.158 32.865 31.700 0.012 0.000 1.235 7 T N -2.073 112.485 114.554 0.006 0.000 3.053 7 T HA 0.475 4.824 4.350 -0.001 0.000 0.363 7 T C -2.065 172.649 174.700 0.022 0.000 1.239 7 T CA -1.407 60.697 62.100 0.007 0.000 1.071 7 T CB -0.140 68.736 68.868 0.013 0.000 1.089 7 T HN 0.175 nan 8.240 nan 0.000 0.527 8 P HA 0.355 nan 4.420 nan 0.000 0.274 8 P C -0.543 176.790 177.300 0.056 0.000 1.264 8 P CA -0.418 62.705 63.100 0.039 0.000 0.795 8 P CB 0.456 32.173 31.700 0.028 0.000 1.064 9 Q N -0.925 118.929 119.800 0.089 0.000 2.378 9 Q HA 0.224 4.564 4.340 -0.001 0.000 0.262 9 Q C -1.323 174.790 176.000 0.189 0.000 0.978 9 Q CA -0.514 55.364 55.803 0.125 0.000 0.918 9 Q CB 2.338 31.209 28.738 0.222 0.000 1.415 9 Q HN 0.416 nan 8.270 nan 0.000 0.409 10 Q N 3.163 123.030 119.800 0.112 0.000 2.290 10 Q HA 0.350 4.690 4.340 -0.001 0.000 0.259 10 Q C -1.098 174.958 176.000 0.094 0.000 0.941 10 Q CA -0.206 55.668 55.803 0.119 0.000 0.912 10 Q CB 0.946 29.709 28.738 0.043 0.000 1.244 10 Q HN 0.626 nan 8.270 nan 0.000 0.441 11 H N 1.969 121.036 119.070 -0.004 0.000 2.693 11 H HA 0.082 4.637 4.556 -0.001 0.000 0.348 11 H C 0.047 175.371 175.328 -0.007 0.000 1.222 11 H CA -1.021 55.020 56.048 -0.012 0.000 1.270 11 H CB 1.758 31.508 29.762 -0.022 0.000 1.798 11 H HN 0.764 nan 8.280 nan 0.000 0.592 12 D N 1.184 121.648 120.400 0.106 0.000 2.096 12 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 12 D C 1.049 177.386 176.300 0.062 0.000 0.980 12 D CA 1.830 55.864 54.000 0.056 0.000 0.860 12 D CB -0.560 40.260 40.800 0.033 0.000 1.005 12 D HN 0.985 nan 8.370 nan 0.000 0.449 13 G N -0.169 108.666 108.800 0.059 0.000 2.395 13 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.300 13 G HA3 -0.268 3.692 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 1.329 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 -2.401 113.321 115.700 0.036 0.000 2.502 14 S HA 0.547 5.017 4.470 -0.001 0.000 0.215 14 S C 1.853 176.471 174.600 0.030 0.000 1.009 14 S CA 1.003 59.222 58.200 0.031 0.000 0.908 14 S CB 0.774 63.989 63.200 0.024 0.000 0.801 14 S HN 1.577 nan 8.310 nan 0.000 0.505 15 A N 0.745 123.582 122.820 0.029 0.000 2.423 15 A HA 0.619 4.939 4.320 -0.001 0.000 0.246 15 A C 0.083 177.688 177.584 0.034 0.000 1.278 15 A CA -0.295 51.757 52.037 0.026 0.000 0.903 15 A CB -0.166 18.845 19.000 0.019 0.000 0.997 15 A HN 0.387 nan 8.150 nan 0.000 0.510 16 L N -0.092 121.158 121.223 0.046 0.000 2.379 16 L HA 0.497 4.837 4.340 -0.001 0.000 0.269 16 L C 0.605 177.528 176.870 0.088 0.000 1.084 16 L CA -0.053 54.827 54.840 0.065 0.000 0.802 16 L CB 1.058 43.156 42.059 0.065 0.000 1.175 16 L HN 0.318 nan 8.230 nan 0.000 0.448 17 R N 3.229 123.806 120.500 0.129 0.000 2.435 17 R HA 0.551 4.890 4.340 -0.001 0.000 0.308 17 R C -1.433 175.088 176.300 0.369 0.000 0.975 17 R CA -0.590 55.629 56.100 0.197 0.000 0.867 17 R CB 0.789 31.147 30.300 0.098 0.000 1.171 17 R HN 0.424 nan 8.270 nan 0.000 0.470 18 I N 2.967 123.726 120.570 0.315 0.000 2.412 18 I HA 0.421 4.591 4.170 -0.001 0.000 0.296 18 I C 0.702 176.829 176.117 0.017 0.000 0.987 18 I CA -0.699 60.719 61.300 0.196 0.000 1.180 18 I CB 1.537 39.592 38.000 0.091 0.000 1.340 18 I HN 0.708 nan 8.210 nan 0.000 0.455 19 G N 6.497 115.028 108.800 -0.447 0.000 2.416 19 G HA2 0.748 4.707 3.960 -0.001 0.000 0.324 19 G HA3 0.748 4.707 3.960 -0.001 0.000 0.324 19 G C -0.820 173.854 174.900 -0.378 0.000 1.194 19 G CA -0.370 44.191 45.100 -0.898 0.000 0.922 19 G HN 0.461 nan 8.290 nan 0.000 0.467 20 I N 1.727 122.169 120.570 -0.213 0.000 2.498 20 I HA 0.397 4.567 4.170 -0.001 0.000 0.290 20 I C -0.716 175.379 176.117 -0.036 0.000 1.032 20 I CA -1.075 60.178 61.300 -0.077 0.000 1.073 20 I CB 2.558 40.566 38.000 0.012 0.000 1.251 20 I HN 0.081 nan 8.210 nan 0.000 0.426 21 V N 5.410 125.309 119.914 -0.026 0.000 2.483 21 V HA 0.421 4.541 4.120 -0.001 0.000 0.297 21 V C -0.539 175.569 176.094 0.023 0.000 1.027 21 V CA -0.605 61.678 62.300 -0.029 0.000 0.855 21 V CB 1.543 33.326 31.823 -0.066 0.000 0.995 21 V HN 0.745 nan 8.190 nan 0.000 0.424 22 H N 3.172 122.238 119.070 -0.006 0.000 2.622 22 H HA 0.881 5.436 4.556 -0.001 0.000 0.363 22 H C -0.288 175.062 175.328 0.036 0.000 1.151 22 H CA -0.626 55.428 56.048 0.010 0.000 1.184 22 H CB 2.164 31.945 29.762 0.032 0.000 1.643 22 H HN 0.662 nan 8.280 nan 0.000 0.531 23 A N 1.998 124.874 122.820 0.093 0.000 2.259 23 A HA 0.368 4.688 4.320 -0.001 0.000 0.278 23 A C 0.909 178.613 177.584 0.200 0.000 1.107 23 A CA -0.707 51.388 52.037 0.097 0.000 0.828 23 A CB 0.575 19.660 19.000 0.141 0.000 1.111 23 A HN 0.876 nan 8.150 nan 0.000 0.498 24 R N -1.427 119.203 120.500 0.217 0.000 2.437 24 R HA 0.070 4.410 4.340 -0.001 0.000 0.257 24 R C -1.032 175.395 176.300 0.212 0.000 0.927 24 R CA -0.275 55.947 56.100 0.204 0.000 1.078 24 R CB 0.315 30.679 30.300 0.107 0.000 1.161 24 R HN 0.731 nan 8.270 nan 0.000 0.529 25 W N 2.358 123.706 121.300 0.080 0.000 2.216 25 W HA 0.127 4.787 4.660 -0.000 0.000 0.326 25 W C 0.415 176.977 176.519 0.071 0.000 1.319 25 W CA 0.369 57.759 57.345 0.074 0.000 1.213 25 W CB 0.444 29.955 29.460 0.086 0.000 1.171 25 W HN 0.138 nan 8.180 nan 0.000 0.557 26 N N 2.226 121.066 118.700 0.233 0.000 2.746 26 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 26 N C 0.700 176.279 175.510 0.114 0.000 1.055 26 N CA 1.033 54.180 53.050 0.161 0.000 0.699 26 N CB -0.911 37.695 38.487 0.197 0.000 0.919 26 N HN 0.688 nan 8.380 nan 0.000 0.548 27 E N -0.255 119.993 120.200 0.080 0.000 2.118 27 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 27 E C 1.861 178.485 176.600 0.039 0.000 0.992 27 E CA 2.040 58.481 56.400 0.067 0.000 0.804 27 E CB -0.102 29.626 29.700 0.046 0.000 0.741 27 E HN 0.754 nan 8.360 nan 0.000 0.458 28 T N -0.737 113.834 114.554 0.028 0.000 3.025 28 T HA -0.079 4.271 4.350 -0.001 0.000 0.270 28 T C 1.718 176.426 174.700 0.012 0.000 1.126 28 T CA 0.613 62.721 62.100 0.013 0.000 1.105 28 T CB 0.002 68.875 68.868 0.009 0.000 0.884 28 T HN 0.004 nan 8.240 nan 0.000 0.522 29 I N -0.003 120.585 120.570 0.030 0.000 3.172 29 I HA 0.206 4.375 4.170 -0.001 0.000 0.278 29 I C 2.337 178.472 176.117 0.030 0.000 1.174 29 I CA -0.036 61.279 61.300 0.026 0.000 1.445 29 I CB -0.656 37.372 38.000 0.047 0.000 1.175 29 I HN 0.181 nan 8.210 nan 0.000 0.447 30 I N 1.118 121.719 120.570 0.052 0.000 2.179 30 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 30 I C 2.585 178.681 176.117 -0.034 0.000 1.088 30 I CA 1.438 62.766 61.300 0.046 0.000 1.357 30 I CB -0.888 37.169 38.000 0.095 0.000 1.051 30 I HN 0.259 nan 8.210 nan 0.000 0.409 31 E N 0.908 121.081 120.200 -0.044 0.000 2.038 31 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 31 E C -0.183 176.377 176.600 -0.066 0.000 1.000 31 E CA 1.767 58.123 56.400 -0.074 0.000 0.803 31 E CB -1.368 28.305 29.700 -0.044 0.000 0.750 31 E HN 0.273 nan 8.360 nan 0.000 0.448 32 P HA -0.131 nan 4.420 nan 0.000 0.216 32 P C 1.718 178.965 177.300 -0.088 0.000 1.150 32 P CA 1.117 64.179 63.100 -0.063 0.000 0.837 32 P CB -0.111 31.555 31.700 -0.057 0.000 0.786 33 L N -1.575 119.603 121.223 -0.074 0.000 1.976 33 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 33 L C 2.390 179.230 176.870 -0.050 0.000 1.071 33 L CA 1.137 55.924 54.840 -0.087 0.000 0.746 33 L CB -1.239 40.852 42.059 0.055 0.000 0.890 33 L HN -0.014 nan 8.230 nan 0.000 0.432 34 L N 0.356 121.559 121.223 -0.034 0.000 2.043 34 L HA -0.224 4.116 4.340 -0.001 0.000 0.212 34 L C 2.610 179.449 176.870 -0.052 0.000 1.075 34 L CA 2.109 56.917 54.840 -0.054 0.000 0.752 34 L CB -0.854 41.087 42.059 -0.198 0.000 0.891 34 L HN 0.205 nan 8.230 nan 0.000 0.432 35 A N -0.577 122.202 122.820 -0.067 0.000 1.865 35 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 35 A C 2.381 179.932 177.584 -0.055 0.000 1.191 35 A CA 1.872 53.877 52.037 -0.055 0.000 0.623 35 A CB -1.665 17.301 19.000 -0.055 0.000 0.826 35 A HN 0.538 nan 8.150 nan 0.000 0.444 36 G N -1.488 107.261 108.800 -0.085 0.000 2.418 36 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 36 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 36 G C 1.751 176.602 174.900 -0.082 0.000 1.158 36 G CA 2.018 47.054 45.100 -0.107 0.000 0.771 36 G HN 0.611 nan 8.290 nan 0.000 0.545 37 T N -0.306 114.214 114.554 -0.057 0.000 2.777 37 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 37 T C 2.246 176.961 174.700 0.025 0.000 1.040 37 T CA 2.026 64.134 62.100 0.014 0.000 1.141 37 T CB -0.275 68.673 68.868 0.133 0.000 0.868 37 T HN 0.357 nan 8.240 nan 0.000 0.444 38 K N 0.228 120.637 120.400 0.015 0.000 2.057 38 K HA -0.001 4.319 4.320 -0.001 0.000 0.207 38 K C 2.526 179.134 176.600 0.012 0.000 1.049 38 K CA 1.143 57.441 56.287 0.018 0.000 0.931 38 K CB -0.603 31.903 32.500 0.010 0.000 0.714 38 K HN 0.423 nan 8.250 nan 0.000 0.440 39 A N 1.992 124.810 122.820 -0.003 0.000 1.849 39 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 39 A C 1.977 179.563 177.584 0.004 0.000 1.202 39 A CA 1.913 53.948 52.037 -0.005 0.000 0.629 39 A CB -0.606 18.383 19.000 -0.019 0.000 0.834 39 A HN 0.200 nan 8.150 nan 0.000 0.447 40 K N -0.386 120.014 120.400 0.000 0.000 2.218 40 K HA -0.082 4.237 4.320 -0.001 0.000 0.205 40 K C 1.915 178.531 176.600 0.026 0.000 1.046 40 K CA 0.987 57.281 56.287 0.012 0.000 0.933 40 K CB -0.627 31.878 32.500 0.007 0.000 0.728 40 K HN 0.596 nan 8.250 nan 0.000 0.454 41 L N 0.303 121.545 121.223 0.031 0.000 1.976 41 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 41 L C 2.414 179.305 176.870 0.036 0.000 1.071 41 L CA 1.158 56.023 54.840 0.040 0.000 0.746 41 L CB -0.521 41.566 42.059 0.045 0.000 0.890 41 L HN 0.116 nan 8.230 nan 0.000 0.432 42 L N -0.330 120.911 121.223 0.030 0.000 2.012 42 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 42 L C 2.835 179.719 176.870 0.023 0.000 1.073 42 L CA 1.266 56.122 54.840 0.026 0.000 0.748 42 L CB -0.899 41.172 42.059 0.021 0.000 0.891 42 L HN 0.261 nan 8.230 nan 0.000 0.431 43 A N -1.191 121.641 122.820 0.020 0.000 2.084 43 A HA -0.244 4.076 4.320 -0.001 0.000 0.221 43 A C 2.136 179.734 177.584 0.024 0.000 1.161 43 A CA 1.922 53.970 52.037 0.018 0.000 0.653 43 A CB -1.022 17.987 19.000 0.015 0.000 0.802 43 A HN 0.611 nan 8.150 nan 0.000 0.457 44 C N -1.717 117.602 119.300 0.031 0.000 2.791 44 C HA 0.493 4.953 4.460 -0.001 0.000 0.270 44 C C 1.925 176.937 174.990 0.037 0.000 1.257 44 C CA 0.240 59.282 59.018 0.039 0.000 1.699 44 C CB -0.942 26.829 27.740 0.052 0.000 1.904 44 C HN 1.075 nan 8.230 nan 0.000 0.603 45 G N 0.410 109.228 108.800 0.031 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 0.088 175.007 174.900 0.033 0.000 0.986 45 G CA 0.173 45.290 45.100 0.028 0.000 0.643 45 G HN 0.346 nan 8.290 nan 0.000 0.522 46 V N 1.716 121.653 119.914 0.039 0.000 2.529 46 V HA 0.215 4.334 4.120 -0.001 0.000 0.292 46 V C 1.123 177.242 176.094 0.042 0.000 1.028 46 V CA 0.155 62.483 62.300 0.045 0.000 1.074 46 V CB 1.032 32.888 31.823 0.054 0.000 0.958 46 V HN 0.340 nan 8.190 nan 0.000 0.481 47 K N 3.456 123.881 120.400 0.042 0.000 2.412 47 K HA 0.036 4.355 4.320 -0.001 0.000 0.281 47 K C 1.191 177.817 176.600 0.044 0.000 1.027 47 K CA -0.056 56.254 56.287 0.037 0.000 0.989 47 K CB 0.787 33.307 32.500 0.033 0.000 0.935 47 K HN 0.744 nan 8.250 nan 0.000 0.475 48 E N 2.450 122.673 120.200 0.037 0.000 2.136 48 E HA -0.279 4.071 4.350 -0.001 0.000 0.202 48 E C 1.465 178.094 176.600 0.048 0.000 1.019 48 E CA 2.465 58.889 56.400 0.039 0.000 0.819 48 E CB -0.068 29.650 29.700 0.031 0.000 0.739 48 E HN 0.608 nan 8.360 nan 0.000 0.458 49 S N -0.874 114.853 115.700 0.044 0.000 2.515 49 S HA -0.008 4.462 4.470 -0.001 0.000 0.231 49 S C 1.173 175.811 174.600 0.063 0.000 0.987 49 S CA 0.630 58.858 58.200 0.047 0.000 0.936 49 S CB -0.166 63.054 63.200 0.034 0.000 0.766 49 S HN 0.229 nan 8.310 nan 0.000 0.528 50 N N 1.103 119.845 118.700 0.071 0.000 2.268 50 N HA 0.354 5.093 4.740 -0.001 0.000 0.204 50 N C -0.610 174.990 175.510 0.150 0.000 1.124 50 N CA 0.120 53.228 53.050 0.097 0.000 0.838 50 N CB 0.297 38.831 38.487 0.079 0.000 0.994 50 N HN 0.519 nan 8.380 nan 0.000 0.489 51 I N 1.306 121.952 120.570 0.128 0.000 2.359 51 I HA 0.225 4.395 4.170 -0.001 0.000 0.284 51 I C -0.379 175.817 176.117 0.131 0.000 1.018 51 I CA -0.657 60.718 61.300 0.125 0.000 1.173 51 I CB 1.602 39.650 38.000 0.080 0.000 1.326 51 I HN -0.361 nan 8.210 nan 0.000 0.462 52 V N 7.449 127.463 119.914 0.168 0.000 2.481 52 V HA 0.397 4.516 4.120 -0.001 0.000 0.286 52 V C 0.019 176.141 176.094 0.047 0.000 1.042 52 V CA -0.492 61.896 62.300 0.145 0.000 0.928 52 V CB 2.025 34.017 31.823 0.281 0.000 0.986 52 V HN 0.394 nan 8.190 nan 0.000 0.462 53 V N 5.555 125.508 119.914 0.065 0.000 2.488 53 V HA 0.447 4.567 4.120 -0.001 0.000 0.293 53 V C -0.395 175.748 176.094 0.081 0.000 1.027 53 V CA -0.587 61.758 62.300 0.075 0.000 0.862 53 V CB 1.468 33.353 31.823 0.104 0.000 1.008 53 V HN 0.966 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 -0.430 175.489 176.000 -0.135 0.000 1.101 54 Q CA -0.789 55.009 55.803 -0.008 0.000 0.830 54 Q CB 2.775 31.507 28.738 -0.010 0.000 1.402 54 Q HN 0.802 nan 8.270 nan 0.000 0.445 55 S N -0.722 114.850 115.700 -0.214 0.000 2.671 55 S HA 0.886 5.356 4.470 -0.001 0.000 0.299 55 S C -0.490 173.993 174.600 -0.195 0.000 1.116 55 S CA -0.653 57.285 58.200 -0.437 0.000 0.912 55 S CB 1.614 64.460 63.200 -0.590 0.000 1.130 55 S HN 0.610 nan 8.310 nan 0.000 0.501 56 V N -3.107 116.710 119.914 -0.162 0.000 3.188 56 V HA 0.655 4.774 4.120 -0.001 0.000 0.305 56 V C -2.366 173.750 176.094 0.036 0.000 1.232 56 V CA -2.085 60.197 62.300 -0.031 0.000 1.043 56 V CB 1.213 33.033 31.823 -0.004 0.000 1.068 56 V HN 0.688 nan 8.190 nan 0.000 0.439 57 P HA 0.068 nan 4.420 nan 0.000 0.212 57 P C 0.676 178.189 177.300 0.356 0.000 1.180 57 P CA 2.060 65.276 63.100 0.195 0.000 0.906 57 P CB 0.156 31.971 31.700 0.192 0.000 0.782 58 G N -1.657 107.324 108.800 0.301 0.000 2.788 58 G HA2 0.343 4.302 3.960 -0.001 0.000 0.293 58 G HA3 0.343 4.302 3.960 -0.001 0.000 0.293 58 G C 0.818 175.789 174.900 0.119 0.000 1.305 58 G CA -0.158 45.080 45.100 0.230 0.000 1.005 58 G HN -0.045 nan 8.290 nan 0.000 0.496 59 S N -0.742 114.980 115.700 0.036 0.000 2.399 59 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 59 S C 1.583 176.210 174.600 0.044 0.000 1.022 59 S CA 0.896 59.105 58.200 0.015 0.000 0.983 59 S CB -0.271 62.909 63.200 -0.033 0.000 0.803 59 S HN 0.609 nan 8.310 nan 0.000 0.480 60 W N 2.430 123.684 121.300 -0.077 0.000 2.350 60 W HA -0.167 4.492 4.660 -0.001 0.000 0.289 60 W C 1.113 177.617 176.519 -0.026 0.000 1.215 60 W CA 1.471 58.783 57.345 -0.056 0.000 1.236 60 W CB -0.146 29.284 29.460 -0.051 0.000 1.130 60 W HN 0.304 nan 8.180 nan 0.000 0.541 61 E N 0.270 120.538 120.200 0.115 0.000 2.358 61 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 61 E C 1.925 178.493 176.600 -0.053 0.000 1.010 61 E CA 0.428 56.852 56.400 0.039 0.000 0.856 61 E CB -0.685 29.074 29.700 0.099 0.000 0.795 61 E HN 0.069 nan 8.360 nan 0.000 0.504 62 L N 1.339 122.521 121.223 -0.069 0.000 1.956 62 L HA -0.178 4.161 4.340 -0.001 0.000 0.216 62 L C -0.733 176.071 176.870 -0.110 0.000 1.073 62 L CA 2.229 57.017 54.840 -0.086 0.000 0.762 62 L CB -1.631 40.374 42.059 -0.091 0.000 0.889 62 L HN 0.188 nan 8.230 nan 0.000 0.433 63 P HA -0.208 nan 4.420 nan 0.000 0.215 63 P C 2.035 179.262 177.300 -0.122 0.000 1.157 63 P CA 1.538 64.547 63.100 -0.152 0.000 0.868 63 P CB -0.092 31.479 31.700 -0.214 0.000 0.788 64 I N 0.478 120.962 120.570 -0.143 0.000 2.226 64 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 64 I C 2.355 178.451 176.117 -0.036 0.000 1.100 64 I CA 1.456 62.707 61.300 -0.081 0.000 1.374 64 I CB -1.215 36.745 38.000 -0.068 0.000 1.057 64 I HN -0.119 nan 8.210 nan 0.000 0.413 65 A N -0.370 122.427 122.820 -0.038 0.000 1.902 65 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 65 A C 2.374 179.950 177.584 -0.014 0.000 1.181 65 A CA 2.151 54.177 52.037 -0.019 0.000 0.623 65 A CB -1.266 17.717 19.000 -0.028 0.000 0.818 65 A HN 0.327 nan 8.150 nan 0.000 0.443 66 V N 0.084 119.978 119.914 -0.033 0.000 2.358 66 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 66 V C 2.714 178.826 176.094 0.031 0.000 1.047 66 V CA 2.211 64.495 62.300 -0.026 0.000 1.035 66 V CB -0.783 31.006 31.823 -0.057 0.000 0.658 66 V HN 0.750 nan 8.190 nan 0.000 0.452 67 Q N -0.192 119.620 119.800 0.020 0.000 2.096 67 Q HA -0.234 4.106 4.340 -0.001 0.000 0.204 67 Q C 2.503 178.572 176.000 0.115 0.000 0.982 67 Q CA 1.521 57.361 55.803 0.062 0.000 0.850 67 Q CB 0.001 28.751 28.738 0.020 0.000 0.901 67 Q HN 0.450 nan 8.270 nan 0.000 0.422 68 R N 0.375 120.919 120.500 0.074 0.000 2.090 68 R HA -0.027 4.313 4.340 -0.001 0.000 0.228 68 R C 2.340 178.700 176.300 0.101 0.000 1.110 68 R CA 0.453 56.598 56.100 0.074 0.000 0.973 68 R CB -0.909 29.418 30.300 0.045 0.000 0.869 68 R HN 0.388 nan 8.270 nan 0.000 0.440 69 L N 0.042 121.330 121.223 0.110 0.000 1.989 69 L HA -0.261 4.079 4.340 -0.001 0.000 0.211 69 L C 2.399 179.439 176.870 0.284 0.000 1.071 69 L CA 1.803 56.735 54.840 0.154 0.000 0.749 69 L CB -0.505 41.592 42.059 0.063 0.000 0.890 69 L HN 0.109 nan 8.230 nan 0.000 0.431 70 Y N 0.159 120.566 120.300 0.177 0.000 2.128 70 Y HA -0.338 4.211 4.550 -0.001 0.000 0.284 70 Y C 3.026 179.023 175.900 0.161 0.000 1.154 70 Y CA 1.907 60.162 58.100 0.259 0.000 1.149 70 Y CB -0.652 37.901 38.460 0.154 0.000 0.976 70 Y HN 0.272 nan 8.280 nan 0.000 0.505 71 S N -0.054 115.695 115.700 0.081 0.000 2.372 71 S HA -0.317 4.153 4.470 -0.001 0.000 0.227 71 S C 2.261 176.805 174.600 -0.094 0.000 1.044 71 S CA 1.831 60.013 58.200 -0.030 0.000 1.050 71 S CB -0.975 62.258 63.200 0.054 0.000 0.901 71 S HN 0.680 nan 8.310 nan 0.000 0.447 72 A N 1.331 124.139 122.820 -0.020 0.000 1.858 72 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 72 A C 2.484 180.010 177.584 -0.096 0.000 1.190 72 A CA 2.512 54.533 52.037 -0.025 0.000 0.617 72 A CB -1.540 17.483 19.000 0.037 0.000 0.827 72 A HN 0.966 nan 8.150 nan 0.000 0.443 73 S N -0.229 115.401 115.700 -0.118 0.000 2.423 73 S HA -0.319 4.151 4.470 -0.001 0.000 0.238 73 S C 1.873 176.281 174.600 -0.321 0.000 1.028 73 S CA 1.785 59.801 58.200 -0.307 0.000 1.000 73 S CB -0.660 62.189 63.200 -0.584 0.000 0.797 73 S HN 0.700 nan 8.310 nan 0.000 0.487 74 Q N 0.791 120.384 119.800 -0.345 0.000 2.083 74 Q HA 0.126 4.466 4.340 -0.001 0.000 0.198 74 Q C 2.326 178.228 176.000 -0.164 0.000 0.969 74 Q CA 1.354 56.985 55.803 -0.286 0.000 0.838 74 Q CB -0.427 28.122 28.738 -0.314 0.000 0.900 74 Q HN 0.576 nan 8.270 nan 0.000 0.436 75 L N 0.987 122.132 121.223 -0.129 0.000 2.261 75 L HA -0.184 4.156 4.340 -0.001 0.000 0.216 75 L C 1.253 178.076 176.870 -0.079 0.000 1.114 75 L CA 0.771 55.562 54.840 -0.082 0.000 0.777 75 L CB -0.428 41.596 42.059 -0.059 0.000 0.910 75 L HN 0.278 nan 8.230 nan 0.000 0.440 108 T N 0.226 114.723 114.554 -0.096 0.000 0.541 108 T HA 0.293 4.643 4.350 -0.001 0.000 0.774 108 T C 0.973 175.577 174.700 -0.161 0.000 0.992 108 T CA 0.703 62.726 62.100 -0.128 0.000 4.077 108 T CB -1.683 67.136 68.868 -0.083 0.000 2.303 108 T HN 3.141 nan 8.240 nan 0.000 0.398 109 G N 2.363 111.051 108.800 -0.187 0.000 3.055 109 G HA2 0.285 4.245 3.960 -0.001 0.000 0.686 109 G HA3 0.285 4.245 3.960 -0.001 0.000 0.686 109 G C -2.186 172.546 174.900 -0.280 0.000 1.087 109 G CA -0.377 44.618 45.100 -0.175 0.000 0.779 109 G HN 1.156 nan 8.290 nan 0.000 0.599 110 P HA 0.262 nan 4.420 nan 0.000 0.264 110 P C 0.356 177.602 177.300 -0.089 0.000 1.183 110 P CA 0.172 63.120 63.100 -0.253 0.000 0.763 110 P CB 0.267 31.877 31.700 -0.149 0.000 0.807 111 F N 1.574 121.614 119.950 0.151 0.000 2.595 111 F HA -0.033 4.494 4.527 -0.001 0.000 0.359 111 F C 1.895 177.812 175.800 0.194 0.000 1.147 111 F CA 0.821 58.926 58.000 0.175 0.000 1.341 111 F CB -0.173 38.946 39.000 0.198 0.000 1.104 111 F HN 0.338 nan 8.300 nan 0.000 0.603 112 D N 0.895 121.482 120.400 0.312 0.000 2.346 112 D HA 0.279 4.919 4.640 -0.001 0.000 0.206 112 D C 0.312 176.701 176.300 0.149 0.000 1.001 112 D CA 0.658 54.773 54.000 0.191 0.000 0.871 112 D CB 0.470 41.345 40.800 0.125 0.000 0.943 112 D HN 0.442 nan 8.370 nan 0.000 0.518 113 A N 0.288 123.205 122.820 0.163 0.000 2.605 113 A HA 0.615 4.935 4.320 -0.001 0.000 0.294 113 A C -1.694 175.911 177.584 0.035 0.000 1.062 113 A CA -0.609 51.474 52.037 0.076 0.000 0.682 113 A CB 0.972 20.004 19.000 0.054 0.000 1.278 113 A HN 0.036 nan 8.150 nan 0.000 0.410 114 L N 0.974 122.181 121.223 -0.026 0.000 2.354 114 L HA 0.750 5.090 4.340 -0.001 0.000 0.264 114 L C -0.885 175.942 176.870 -0.073 0.000 1.008 114 L CA -0.580 54.205 54.840 -0.092 0.000 0.819 114 L CB 2.228 44.222 42.059 -0.109 0.000 1.339 114 L HN 0.638 nan 8.230 nan 0.000 0.420 115 I N 1.386 121.905 120.570 -0.086 0.000 2.499 115 I HA 0.612 4.782 4.170 -0.001 0.000 0.288 115 I C -0.507 175.551 176.117 -0.098 0.000 1.048 115 I CA -0.608 60.648 61.300 -0.073 0.000 1.062 115 I CB 2.133 40.128 38.000 -0.009 0.000 1.238 115 I HN 0.606 nan 8.210 nan 0.000 0.426 116 A N 7.799 130.524 122.820 -0.159 0.000 2.287 116 A HA 0.819 5.138 4.320 -0.001 0.000 0.317 116 A C -0.668 176.761 177.584 -0.259 0.000 1.220 116 A CA -0.383 51.554 52.037 -0.167 0.000 0.835 116 A CB 0.484 19.387 19.000 -0.162 0.000 1.180 116 A HN 0.679 nan 8.150 nan 0.000 0.500 117 I N 2.603 123.097 120.570 -0.126 0.000 2.362 117 I HA 0.631 4.801 4.170 -0.001 0.000 0.289 117 I C 0.609 176.704 176.117 -0.037 0.000 0.994 117 I CA -0.217 61.021 61.300 -0.103 0.000 1.158 117 I CB 2.156 40.217 38.000 0.102 0.000 1.315 117 I HN 0.742 nan 8.210 nan 0.000 0.451 118 G N 4.543 113.280 108.800 -0.105 0.000 2.692 118 G HA2 0.659 4.618 3.960 -0.001 0.000 0.291 118 G HA3 0.659 4.618 3.960 -0.001 0.000 0.291 118 G C -1.779 173.116 174.900 -0.009 0.000 1.423 118 G CA -0.414 44.668 45.100 -0.030 0.000 0.843 118 G HN 0.258 nan 8.290 nan 0.000 0.486 119 V N 2.052 122.004 119.914 0.063 0.000 2.445 119 V HA 0.362 4.481 4.120 -0.001 0.000 0.283 119 V C -0.791 175.373 176.094 0.117 0.000 1.014 119 V CA -0.765 61.590 62.300 0.092 0.000 0.852 119 V CB 1.217 33.115 31.823 0.125 0.000 1.021 119 V HN 0.564 nan 8.190 nan 0.000 0.435 120 L N 5.920 127.223 121.223 0.133 0.000 2.307 120 L HA 0.635 4.974 4.340 -0.001 0.000 0.282 120 L C -0.187 176.875 176.870 0.320 0.000 1.051 120 L CA -0.106 54.875 54.840 0.235 0.000 0.804 120 L CB 1.502 43.710 42.059 0.247 0.000 1.197 120 L HN 0.479 nan 8.230 nan 0.000 0.431 121 I N 3.382 124.076 120.570 0.207 0.000 2.533 121 I HA 0.263 4.433 4.170 -0.001 0.000 0.290 121 I C 0.300 176.239 176.117 -0.297 0.000 1.056 121 I CA -1.106 60.154 61.300 -0.066 0.000 1.057 121 I CB 2.208 40.212 38.000 0.006 0.000 1.240 121 I HN 0.398 nan 8.210 nan 0.000 0.423 122 K N 3.675 123.547 120.400 -0.880 0.000 2.504 122 K HA 0.090 4.410 4.320 -0.001 0.000 0.278 122 K C 0.262 176.731 176.600 -0.217 0.000 1.025 122 K CA 0.339 56.165 56.287 -0.768 0.000 1.093 122 K CB 0.747 32.830 32.500 -0.695 0.000 0.873 122 K HN 0.906 nan 8.250 nan 0.000 0.483 123 G N 2.923 111.698 108.800 -0.041 0.000 2.945 123 G HA2 0.126 4.086 3.960 -0.001 0.000 0.156 123 G HA3 0.126 4.086 3.960 -0.001 0.000 0.156 123 G C 0.304 175.216 174.900 0.020 0.000 1.375 123 G CA -0.189 44.926 45.100 0.026 0.000 1.039 123 G HN 0.658 nan 8.290 nan 0.000 0.586 124 E N -0.777 119.447 120.200 0.040 0.000 2.364 124 E HA 0.109 4.459 4.350 -0.001 0.000 0.196 124 E C 1.288 177.919 176.600 0.053 0.000 0.990 124 E CA 0.679 57.099 56.400 0.033 0.000 0.886 124 E CB 0.383 30.099 29.700 0.028 0.000 0.866 124 E HN 0.455 nan 8.360 nan 0.000 0.493 125 T N -2.067 112.536 114.554 0.082 0.000 2.889 125 T HA 0.254 4.604 4.350 -0.001 0.000 0.278 125 T C 0.876 175.673 174.700 0.161 0.000 0.995 125 T CA -0.798 61.368 62.100 0.110 0.000 0.966 125 T CB 1.076 70.011 68.868 0.111 0.000 1.237 125 T HN -0.233 nan 8.240 nan 0.000 0.591 126 M N 0.297 120.010 119.600 0.189 0.000 2.628 126 M HA 0.117 4.597 4.480 -0.001 0.000 0.232 126 M C 1.582 178.037 176.300 0.259 0.000 1.128 126 M CA 0.545 55.962 55.300 0.195 0.000 1.040 126 M CB -2.051 30.692 32.600 0.238 0.000 1.608 126 M HN 0.892 nan 8.290 nan 0.000 0.507 127 H N 0.809 119.983 119.070 0.172 0.000 2.319 127 H HA -0.248 4.308 4.556 -0.001 0.000 0.297 127 H C 1.749 177.146 175.328 0.116 0.000 1.097 127 H CA 2.535 58.665 56.048 0.136 0.000 1.285 127 H CB -0.261 29.541 29.762 0.067 0.000 1.368 127 H HN 0.307 nan 8.280 nan 0.000 0.495 128 F N 2.135 122.105 119.950 0.033 0.000 2.043 128 F HA -0.279 4.248 4.527 -0.001 0.000 0.297 128 F C 2.407 178.146 175.800 -0.100 0.000 1.118 128 F CA 2.259 60.228 58.000 -0.053 0.000 1.202 128 F CB -0.440 38.554 39.000 -0.010 0.000 0.965 128 F HN 0.426 nan 8.300 nan 0.000 0.482 129 E N -0.764 119.264 120.200 -0.286 0.000 2.110 129 E HA -0.265 4.084 4.350 -0.001 0.000 0.193 129 E C 2.185 178.507 176.600 -0.463 0.000 0.988 129 E CA 1.635 57.737 56.400 -0.497 0.000 0.804 129 E CB -1.396 28.089 29.700 -0.359 0.000 0.745 129 E HN 0.538 nan 8.360 nan 0.000 0.458 130 Y N 0.929 121.142 120.300 -0.144 0.000 2.373 130 Y HA 0.034 4.583 4.550 -0.001 0.000 0.293 130 Y C 2.329 178.172 175.900 -0.095 0.000 1.129 130 Y CA 0.467 58.507 58.100 -0.102 0.000 1.226 130 Y CB -0.170 38.244 38.460 -0.076 0.000 1.000 130 Y HN -0.018 nan 8.280 nan 0.000 0.549 131 I N -1.254 119.262 120.570 -0.089 0.000 2.400 131 I HA -0.177 3.992 4.170 -0.001 0.000 0.248 131 I C 2.481 178.554 176.117 -0.073 0.000 1.109 131 I CA 0.846 62.124 61.300 -0.036 0.000 1.425 131 I CB -0.428 37.437 38.000 -0.225 0.000 1.094 131 I HN 0.127 nan 8.210 nan 0.000 0.425 132 A N 0.578 123.238 122.820 -0.266 0.000 1.877 132 A HA -0.310 4.009 4.320 -0.001 0.000 0.216 132 A C 1.971 179.487 177.584 -0.114 0.000 1.186 132 A CA 2.439 54.316 52.037 -0.266 0.000 0.620 132 A CB -0.772 17.881 19.000 -0.578 0.000 0.822 132 A HN 0.425 nan 8.150 nan 0.000 0.443 133 D N -0.811 119.528 120.400 -0.101 0.000 2.144 133 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 133 D C 2.108 178.490 176.300 0.137 0.000 0.984 133 D CA 1.634 55.651 54.000 0.028 0.000 0.834 133 D CB 0.029 40.833 40.800 0.006 0.000 0.955 133 D HN 0.353 nan 8.370 nan 0.000 0.465 134 S N -1.088 114.664 115.700 0.086 0.000 2.395 134 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 134 S C 2.136 176.701 174.600 -0.058 0.000 1.027 134 S CA 0.493 58.723 58.200 0.050 0.000 0.965 134 S CB -0.054 63.226 63.200 0.132 0.000 0.812 134 S HN 0.140 nan 8.310 nan 0.000 0.482 135 V N 1.746 121.623 119.914 -0.062 0.000 2.427 135 V HA -0.139 3.980 4.120 -0.001 0.000 0.248 135 V C 2.396 178.478 176.094 -0.021 0.000 1.051 135 V CA 1.696 63.935 62.300 -0.101 0.000 1.048 135 V CB -0.839 30.948 31.823 -0.060 0.000 0.666 135 V HN 0.404 nan 8.190 nan 0.000 0.456 136 S N -0.762 114.949 115.700 0.018 0.000 2.343 136 S HA -0.246 4.224 4.470 -0.001 0.000 0.219 136 S C 1.892 176.376 174.600 -0.193 0.000 1.033 136 S CA 1.950 60.109 58.200 -0.068 0.000 1.014 136 S CB -0.422 62.667 63.200 -0.185 0.000 0.915 136 S HN 0.718 nan 8.310 nan 0.000 0.435 137 H N 0.678 119.674 119.070 -0.123 0.000 2.387 137 H HA 0.045 4.601 4.556 -0.000 0.000 0.299 137 H C 2.371 177.625 175.328 -0.123 0.000 1.090 137 H CA 1.225 57.199 56.048 -0.122 0.000 1.332 137 H CB -0.738 28.965 29.762 -0.098 0.000 1.386 137 H HN 0.420 nan 8.280 nan 0.000 0.516 138 G N 0.416 109.198 108.800 -0.030 0.000 2.446 138 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 138 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 138 G C 1.616 176.458 174.900 -0.097 0.000 1.168 138 G CA 0.976 46.013 45.100 -0.105 0.000 0.771 138 G HN 0.297 nan 8.290 nan 0.000 0.551 139 L N -0.556 120.617 121.223 -0.083 0.000 2.056 139 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 139 L C 2.810 179.628 176.870 -0.087 0.000 1.078 139 L CA 1.277 56.078 54.840 -0.064 0.000 0.749 139 L CB -0.364 41.704 42.059 0.015 0.000 0.901 139 L HN 0.268 nan 8.230 nan 0.000 0.433 140 M N 0.182 119.705 119.600 -0.128 0.000 2.149 140 M HA -0.218 4.262 4.480 -0.001 0.000 0.261 140 M C 2.301 178.539 176.300 -0.104 0.000 1.064 140 M CA 1.726 56.936 55.300 -0.149 0.000 1.102 140 M CB -0.486 31.983 32.600 -0.218 0.000 1.369 140 M HN 0.057 nan 8.290 nan 0.000 0.408 141 R N -0.758 119.694 120.500 -0.080 0.000 2.057 141 R HA -0.080 4.260 4.340 -0.001 0.000 0.229 141 R C 1.828 178.086 176.300 -0.069 0.000 1.136 141 R CA 1.879 57.942 56.100 -0.063 0.000 0.952 141 R CB -0.602 29.670 30.300 -0.048 0.000 0.848 141 R HN 0.316 nan 8.270 nan 0.000 0.430 142 V N 1.729 121.598 119.914 -0.074 0.000 2.380 142 V HA -0.312 3.808 4.120 -0.001 0.000 0.251 142 V C 2.564 178.599 176.094 -0.099 0.000 1.063 142 V CA 2.305 64.560 62.300 -0.076 0.000 1.055 142 V CB -0.734 31.044 31.823 -0.076 0.000 0.657 142 V HN 0.516 nan 8.190 nan 0.000 0.455 143 Q N -0.277 119.463 119.800 -0.099 0.000 2.002 143 Q HA -0.203 4.136 4.340 -0.001 0.000 0.204 143 Q C 2.259 178.196 176.000 -0.104 0.000 0.988 143 Q CA 2.072 57.811 55.803 -0.107 0.000 0.843 143 Q CB -0.174 28.508 28.738 -0.093 0.000 0.908 143 Q HN 0.616 nan 8.270 nan 0.000 0.420 144 L N 0.432 121.600 121.223 -0.091 0.000 2.141 144 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 144 L C 2.021 178.848 176.870 -0.072 0.000 1.094 144 L CA 0.893 55.682 54.840 -0.085 0.000 0.763 144 L CB -0.428 41.584 42.059 -0.078 0.000 0.908 144 L HN 0.265 nan 8.230 nan 0.000 0.437 145 D N -0.549 119.812 120.400 -0.065 0.000 2.078 145 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 145 D C 2.205 178.478 176.300 -0.045 0.000 0.990 145 D CA 1.675 55.647 54.000 -0.045 0.000 0.827 145 D CB -0.140 40.639 40.800 -0.036 0.000 0.975 145 D HN 0.028 nan 8.370 nan 0.000 0.451 146 T N -1.585 112.920 114.554 -0.082 0.000 2.995 146 T HA 0.118 4.468 4.350 -0.001 0.000 0.269 146 T C 1.308 175.924 174.700 -0.140 0.000 1.091 146 T CA 1.458 63.479 62.100 -0.132 0.000 1.128 146 T CB -0.333 68.348 68.868 -0.311 0.000 0.891 146 T HN 0.347 nan 8.240 nan 0.000 0.492 147 G N 0.421 109.152 108.800 -0.114 0.000 2.153 147 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.252 147 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.252 147 G C 0.092 174.944 174.900 -0.081 0.000 0.994 147 G CA 0.329 45.381 45.100 -0.079 0.000 0.698 147 G HN 0.640 nan 8.290 nan 0.000 0.521 148 V N 0.715 120.531 119.914 -0.163 0.000 2.448 148 V HA 0.499 4.619 4.120 -0.001 0.000 0.295 148 V C -1.970 174.065 176.094 -0.099 0.000 1.025 148 V CA -1.990 60.219 62.300 -0.151 0.000 0.859 148 V CB 2.160 33.759 31.823 -0.373 0.000 0.988 148 V HN 0.049 nan 8.190 nan 0.000 0.431 149 P HA 0.118 nan 4.420 nan 0.000 0.264 149 P C -0.794 176.485 177.300 -0.036 0.000 1.193 149 P CA 0.192 63.289 63.100 -0.004 0.000 0.763 149 P CB 0.520 32.251 31.700 0.052 0.000 0.810 150 V N 5.897 125.784 119.914 -0.045 0.000 2.349 150 V HA 0.187 4.307 4.120 -0.001 0.000 0.284 150 V C 0.249 176.321 176.094 -0.036 0.000 1.014 150 V CA -0.775 61.493 62.300 -0.054 0.000 0.826 150 V CB 1.021 32.803 31.823 -0.068 0.000 1.009 150 V HN 0.407 nan 8.190 nan 0.000 0.431 151 I N 4.495 125.040 120.570 -0.042 0.000 2.668 151 I HA 0.051 4.221 4.170 -0.001 0.000 0.285 151 I C 0.262 176.295 176.117 -0.140 0.000 1.168 151 I CA 0.134 61.400 61.300 -0.057 0.000 1.424 151 I CB -0.091 37.888 38.000 -0.035 0.000 1.377 151 I HN 0.542 nan 8.210 nan 0.000 0.560 152 F N 6.212 125.977 119.950 -0.310 0.000 2.619 152 F HA 0.389 4.915 4.527 -0.000 0.000 0.350 152 F C 1.158 176.501 175.800 -0.761 0.000 1.259 152 F CA -0.706 57.060 58.000 -0.391 0.000 1.204 152 F CB 0.003 38.849 39.000 -0.257 0.000 1.556 152 F HN 0.507 nan 8.300 nan 0.000 0.650 153 G N 4.724 112.776 108.800 -1.246 0.000 3.782 153 G HA2 0.379 4.338 3.960 -0.001 0.000 0.288 153 G HA3 0.379 4.338 3.960 -0.001 0.000 0.288 153 G C -0.737 173.317 174.900 -1.411 0.000 1.300 153 G CA -0.168 43.608 45.100 -2.207 0.000 1.261 153 G HN 0.330 nan 8.290 nan 0.000 0.591 154 V N 1.619 120.723 119.914 -1.350 0.000 2.370 154 V HA 0.377 4.497 4.120 -0.001 0.000 0.283 154 V C 0.108 175.896 176.094 -0.510 0.000 1.023 154 V CA -0.723 61.056 62.300 -0.869 0.000 0.857 154 V CB 1.644 32.883 31.823 -0.973 0.000 0.985 154 V HN 0.211 nan 8.190 nan 0.000 0.443 155 L N 4.919 126.050 121.223 -0.153 0.000 2.292 155 L HA 0.530 4.869 4.340 -0.001 0.000 0.284 155 L C 0.433 177.352 176.870 0.082 0.000 1.065 155 L CA -0.238 54.612 54.840 0.017 0.000 0.806 155 L CB 1.725 43.830 42.059 0.076 0.000 1.175 155 L HN 0.775 nan 8.230 nan 0.000 0.431 156 T N 0.306 114.953 114.554 0.155 0.000 3.253 156 T HA 0.522 4.872 4.350 -0.001 0.000 0.391 156 T C -0.236 174.656 174.700 0.320 0.000 1.527 156 T CA -0.552 61.737 62.100 0.314 0.000 1.268 156 T CB 0.651 69.659 68.868 0.234 0.000 1.126 156 T HN 0.164 nan 8.240 nan 0.000 0.620 157 V N 3.385 123.425 119.914 0.210 0.000 3.096 157 V HA 0.474 4.593 4.120 -0.001 0.000 0.319 157 V C 0.954 176.954 176.094 -0.157 0.000 1.082 157 V CA -0.861 61.464 62.300 0.043 0.000 1.022 157 V CB 1.854 33.691 31.823 0.024 0.000 1.103 157 V HN 0.821 nan 8.190 nan 0.000 0.455 158 L N 1.121 122.262 121.223 -0.137 0.000 2.575 158 L HA 0.265 4.604 4.340 -0.001 0.000 0.228 158 L C 0.662 177.447 176.870 -0.142 0.000 1.075 158 L CA 0.432 55.147 54.840 -0.208 0.000 0.867 158 L CB 0.470 42.453 42.059 -0.128 0.000 1.097 158 L HN 0.846 nan 8.230 nan 0.000 0.485 159 T N -5.818 108.688 114.554 -0.081 0.000 2.900 159 T HA 0.290 4.640 4.350 -0.001 0.000 0.303 159 T C -0.003 174.680 174.700 -0.027 0.000 1.142 159 T CA -0.651 61.418 62.100 -0.050 0.000 1.007 159 T CB 2.222 71.070 68.868 -0.034 0.000 1.156 159 T HN -0.132 nan 8.240 nan 0.000 0.490 160 D N 0.863 121.255 120.400 -0.014 0.000 2.133 160 D HA -0.151 4.488 4.640 -0.001 0.000 0.192 160 D C 1.542 177.840 176.300 -0.002 0.000 1.001 160 D CA 1.769 55.770 54.000 0.001 0.000 0.844 160 D CB 0.019 40.823 40.800 0.007 0.000 0.944 160 D HN 0.657 nan 8.370 nan 0.000 0.447 161 D N 0.234 120.631 120.400 -0.006 0.000 2.158 161 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 161 D C 2.062 178.356 176.300 -0.010 0.000 0.995 161 D CA 0.880 54.876 54.000 -0.007 0.000 0.846 161 D CB -0.157 40.640 40.800 -0.005 0.000 0.941 161 D HN 0.449 nan 8.370 nan 0.000 0.456 162 Q N 0.549 120.342 119.800 -0.012 0.000 2.084 162 Q HA -0.105 4.235 4.340 -0.001 0.000 0.202 162 Q C 2.327 178.311 176.000 -0.026 0.000 0.978 162 Q CA 1.272 57.066 55.803 -0.015 0.000 0.844 162 Q CB -0.133 28.598 28.738 -0.011 0.000 0.898 162 Q HN 0.212 nan 8.270 nan 0.000 0.426 163 A N 1.929 124.740 122.820 -0.015 0.000 1.858 163 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 163 A C 1.998 179.563 177.584 -0.032 0.000 1.190 163 A CA 1.693 53.722 52.037 -0.013 0.000 0.617 163 A CB -0.415 18.595 19.000 0.016 0.000 0.827 163 A HN 0.199 nan 8.150 nan 0.000 0.443 164 K N -0.304 120.084 120.400 -0.020 0.000 2.044 164 K HA -0.158 4.162 4.320 -0.001 0.000 0.210 164 K C 2.323 178.900 176.600 -0.038 0.000 1.049 164 K CA 1.331 57.603 56.287 -0.025 0.000 0.927 164 K CB -0.419 32.073 32.500 -0.014 0.000 0.713 164 K HN 0.461 nan 8.250 nan 0.000 0.443 165 A N 1.496 124.296 122.820 -0.032 0.000 1.883 165 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 165 A C 2.071 179.620 177.584 -0.058 0.000 1.186 165 A CA 1.657 53.679 52.037 -0.025 0.000 0.624 165 A CB -0.400 18.596 19.000 -0.008 0.000 0.822 165 A HN 0.145 nan 8.150 nan 0.000 0.444 166 R N -0.447 119.972 120.500 -0.135 0.000 2.237 166 R HA 0.133 4.472 4.340 -0.001 0.000 0.219 166 R C 1.730 177.863 176.300 -0.277 0.000 1.080 166 R CA 1.003 56.898 56.100 -0.342 0.000 0.995 166 R CB -0.446 29.565 30.300 -0.482 0.000 0.875 166 R HN 0.485 nan 8.270 nan 0.000 0.462 167 A N -0.935 121.790 122.820 -0.159 0.000 2.308 167 A HA 0.404 4.723 4.320 -0.001 0.000 0.217 167 A C 1.418 178.925 177.584 -0.128 0.000 1.216 167 A CA 0.438 52.385 52.037 -0.149 0.000 0.864 167 A CB -0.143 18.805 19.000 -0.087 0.000 0.902 167 A HN 0.314 nan 8.150 nan 0.000 0.499 168 G N -1.286 107.455 108.800 -0.099 0.000 2.184 168 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.264 168 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.264 168 G C 1.137 176.012 174.900 -0.043 0.000 0.975 168 G CA 0.711 45.770 45.100 -0.068 0.000 0.642 168 G HN 0.627 nan 8.290 nan 0.000 0.536 169 V N 0.916 120.804 119.914 -0.043 0.000 2.255 169 V HA -0.059 4.061 4.120 -0.001 0.000 0.247 169 V C 2.001 178.085 176.094 -0.017 0.000 1.051 169 V CA 1.981 64.264 62.300 -0.028 0.000 1.018 169 V CB -0.366 31.442 31.823 -0.024 0.000 0.641 169 V HN 0.536 nan 8.190 nan 0.000 0.445 170 I N 0.752 121.315 120.570 -0.012 0.000 2.618 170 I HA -0.003 4.167 4.170 -0.001 0.000 0.284 170 I C 0.699 176.816 176.117 0.001 0.000 1.146 170 I CA 0.168 61.466 61.300 -0.004 0.000 1.425 170 I CB 0.040 38.040 38.000 -0.001 0.000 1.383 170 I HN 0.345 nan 8.210 nan 0.000 0.562 171 E N 5.394 125.594 120.200 0.001 0.000 3.131 171 E HA -0.106 4.244 4.350 -0.001 0.000 0.258 171 E C 1.053 177.659 176.600 0.010 0.000 0.901 171 E CA 0.764 57.166 56.400 0.004 0.000 0.964 171 E CB -0.064 29.638 29.700 0.003 0.000 0.903 171 E HN 0.977 nan 8.360 nan 0.000 0.537 172 G N 3.208 112.016 108.800 0.012 0.000 2.356 172 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.296 172 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.296 172 G C 0.183 175.103 174.900 0.034 0.000 1.022 172 G CA 0.581 45.694 45.100 0.020 0.000 0.961 172 G HN 0.603 nan 8.290 nan 0.000 0.510 173 S N -1.466 114.257 115.700 0.039 0.000 2.722 173 S HA 0.682 5.151 4.470 -0.001 0.000 0.292 173 S C -0.278 174.385 174.600 0.105 0.000 1.135 173 S CA -0.670 57.568 58.200 0.062 0.000 1.003 173 S CB 2.034 65.255 63.200 0.035 0.000 1.067 173 S HN 0.826 nan 8.310 nan 0.000 0.546 174 H N 1.234 120.321 119.070 0.028 0.000 2.556 174 H HA 0.445 5.001 4.556 -0.001 0.000 0.310 174 H C -0.421 174.944 175.328 0.061 0.000 1.057 174 H CA -0.533 55.530 56.048 0.025 0.000 1.264 174 H CB 0.515 30.286 29.762 0.015 0.000 1.404 174 H HN 0.634 nan 8.280 nan 0.000 0.462 175 N N 3.457 121.889 118.700 -0.446 0.000 2.420 175 N HA -0.046 4.694 4.740 -0.001 0.000 0.262 175 N C 0.260 175.334 175.510 -0.727 0.000 1.144 175 N CA 0.235 53.023 53.050 -0.438 0.000 0.952 175 N CB 0.276 38.576 38.487 -0.312 0.000 1.081 175 N HN 0.687 nan 8.380 nan 0.000 0.480 176 H N 2.233 120.820 119.070 -0.804 0.000 2.491 176 H HA 0.042 4.598 4.556 -0.001 0.000 0.290 176 H C 1.802 176.242 175.328 -1.479 0.000 1.050 176 H CA 1.186 56.657 56.048 -0.961 0.000 1.309 176 H CB -0.181 29.149 29.762 -0.719 0.000 1.392 176 H HN 0.746 nan 8.280 nan 0.000 0.554 177 G N 0.640 108.755 108.800 -1.142 0.000 2.469 177 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.219 177 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.219 177 G C 1.558 176.177 174.900 -0.468 0.000 1.150 177 G CA 0.982 45.571 45.100 -0.852 0.000 0.763 177 G HN 0.444 nan 8.290 nan 0.000 0.561 178 E N 0.474 120.440 120.200 -0.390 0.000 2.097 178 E HA -0.143 4.207 4.350 -0.001 0.000 0.196 178 E C 2.191 178.710 176.600 -0.135 0.000 1.000 178 E CA 1.238 57.521 56.400 -0.195 0.000 0.804 178 E CB -0.066 29.546 29.700 -0.147 0.000 0.740 178 E HN 0.345 nan 8.360 nan 0.000 0.454 179 D N -0.177 120.088 120.400 -0.225 0.000 2.123 179 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 179 D C 1.723 178.083 176.300 0.099 0.000 0.992 179 D CA 0.874 54.835 54.000 -0.066 0.000 0.833 179 D CB -0.279 40.463 40.800 -0.098 0.000 0.954 179 D HN 0.327 nan 8.370 nan 0.000 0.455 180 W N 1.360 122.670 121.300 0.015 0.000 2.358 180 W HA 0.042 4.701 4.660 -0.000 0.000 0.303 180 W C 2.581 179.104 176.519 0.006 0.000 1.208 180 W CA 0.805 58.158 57.345 0.014 0.000 1.274 180 W CB -1.570 27.894 29.460 0.007 0.000 1.138 180 W HN 0.013 nan 8.180 nan 0.000 0.515 181 G N 0.532 109.444 108.800 0.188 0.000 2.421 181 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.216 181 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.216 181 G C 1.554 176.506 174.900 0.086 0.000 1.171 181 G CA 0.871 46.038 45.100 0.112 0.000 0.775 181 G HN 0.067 nan 8.290 nan 0.000 0.543 182 L N 1.398 122.665 121.223 0.074 0.000 2.012 182 L HA 0.003 4.342 4.340 -0.001 0.000 0.210 182 L C 3.251 180.155 176.870 0.057 0.000 1.073 182 L CA 1.921 56.799 54.840 0.063 0.000 0.748 182 L CB -0.894 41.200 42.059 0.058 0.000 0.891 182 L HN 0.291 nan 8.230 nan 0.000 0.431 183 A N -1.186 121.686 122.820 0.087 0.000 1.898 183 A HA -0.112 4.208 4.320 -0.001 0.000 0.216 183 A C 2.467 180.072 177.584 0.035 0.000 1.181 183 A CA 1.673 53.749 52.037 0.066 0.000 0.620 183 A CB -0.948 18.127 19.000 0.125 0.000 0.819 183 A HN 0.442 nan 8.150 nan 0.000 0.442 184 A N -0.389 122.469 122.820 0.064 0.000 1.892 184 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 184 A C 2.255 179.848 177.584 0.015 0.000 1.188 184 A CA 2.049 54.113 52.037 0.044 0.000 0.631 184 A CB -1.047 17.990 19.000 0.062 0.000 0.822 184 A HN 0.412 nan 8.150 nan 0.000 0.447 185 V N -0.113 119.808 119.914 0.012 0.000 2.261 185 V HA -0.290 3.830 4.120 -0.001 0.000 0.246 185 V C 2.544 178.581 176.094 -0.094 0.000 1.047 185 V CA 2.371 64.668 62.300 -0.006 0.000 1.015 185 V CB -0.829 31.011 31.823 0.027 0.000 0.642 185 V HN 0.787 nan 8.190 nan 0.000 0.446 186 E N -0.316 119.767 120.200 -0.195 0.000 2.049 186 E HA -0.280 4.070 4.350 -0.001 0.000 0.198 186 E C 2.298 178.704 176.600 -0.322 0.000 1.007 186 E CA 1.849 57.947 56.400 -0.503 0.000 0.809 186 E CB -0.115 29.284 29.700 -0.502 0.000 0.749 186 E HN 0.354 nan 8.360 nan 0.000 0.450 187 M N 0.058 119.566 119.600 -0.154 0.000 2.159 187 M HA -0.068 4.412 4.480 -0.001 0.000 0.263 187 M C 2.408 178.673 176.300 -0.059 0.000 1.063 187 M CA 1.513 56.770 55.300 -0.071 0.000 1.110 187 M CB -1.454 31.156 32.600 0.018 0.000 1.374 187 M HN 0.285 nan 8.290 nan 0.000 0.411 188 G N -0.064 108.711 108.800 -0.042 0.000 2.421 188 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.216 188 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.216 188 G C 1.692 176.565 174.900 -0.044 0.000 1.171 188 G CA 0.988 46.085 45.100 -0.004 0.000 0.775 188 G HN 0.339 nan 8.290 nan 0.000 0.543 189 V N 0.770 120.631 119.914 -0.088 0.000 2.287 189 V HA -0.219 3.900 4.120 -0.001 0.000 0.248 189 V C 2.963 178.936 176.094 -0.201 0.000 1.053 189 V CA 2.261 64.501 62.300 -0.099 0.000 1.027 189 V CB -0.525 31.258 31.823 -0.066 0.000 0.646 189 V HN 0.319 nan 8.190 nan 0.000 0.447 190 R N -0.532 119.763 120.500 -0.342 0.000 2.081 190 R HA -0.172 4.167 4.340 -0.001 0.000 0.235 190 R C 2.565 178.427 176.300 -0.729 0.000 1.131 190 R CA 1.687 57.355 56.100 -0.721 0.000 0.960 190 R CB -0.440 29.297 30.300 -0.938 0.000 0.856 190 R HN 0.414 nan 8.270 nan 0.000 0.436 191 R N 1.121 121.491 120.500 -0.216 0.000 2.083 191 R HA -0.169 4.171 4.340 -0.001 0.000 0.237 191 R C 2.171 178.531 176.300 0.099 0.000 1.137 191 R CA 1.690 57.892 56.100 0.171 0.000 0.951 191 R CB -0.074 30.329 30.300 0.172 0.000 0.851 191 R HN 0.171 nan 8.270 nan 0.000 0.434 192 R N 0.255 120.755 120.500 -0.000 0.000 2.094 192 R HA -0.148 4.192 4.340 -0.001 0.000 0.239 192 R C 2.037 178.335 176.300 -0.002 0.000 1.137 192 R CA 1.989 58.096 56.100 0.013 0.000 0.943 192 R CB -0.356 29.939 30.300 -0.008 0.000 0.850 192 R HN 0.354 nan 8.270 nan 0.000 0.433 193 D N -0.468 119.871 120.400 -0.102 0.000 2.104 193 D HA -0.208 4.431 4.640 -0.001 0.000 0.194 193 D C 1.810 178.115 176.300 0.008 0.000 0.994 193 D CA 0.954 54.892 54.000 -0.105 0.000 0.830 193 D CB -0.236 40.423 40.800 -0.236 0.000 0.959 193 D HN 0.304 nan 8.370 nan 0.000 0.452 194 W N 1.401 122.709 121.300 0.013 0.000 2.358 194 W HA -0.016 4.644 4.660 -0.000 0.000 0.303 194 W C 2.579 179.104 176.519 0.010 0.000 1.208 194 W CA 0.787 58.137 57.345 0.009 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 0.237 123.205 122.820 0.246 0.000 2.070 195 A HA 0.045 4.365 4.320 -0.001 0.000 0.220 195 A C 2.074 179.720 177.584 0.104 0.000 1.159 195 A CA 2.050 54.177 52.037 0.149 0.000 0.656 195 A CB -0.781 18.291 19.000 0.120 0.000 0.800 195 A HN 0.115 nan 8.150 nan 0.000 0.453 196 A N -1.827 121.049 122.820 0.093 0.000 2.275 196 A HA 0.435 4.755 4.320 -0.001 0.000 0.212 196 A C 1.723 179.348 177.584 0.069 0.000 1.201 196 A CA 1.046 53.120 52.037 0.063 0.000 0.843 196 A CB -0.915 18.108 19.000 0.039 0.000 0.873 196 A HN 1.811 nan 8.150 nan 0.000 0.492 197 G N -0.169 108.692 108.800 0.101 0.000 2.155 197 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.257 197 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.257 197 G C 0.153 175.112 174.900 0.098 0.000 0.983 197 G CA 0.628 45.786 45.100 0.096 0.000 0.676 197 G HN 0.600 nan 8.290 nan 0.000 0.528 198 K N 1.023 121.482 120.400 0.099 0.000 2.249 198 K HA 0.549 4.869 4.320 -0.001 0.000 0.280 198 K C 0.782 177.453 176.600 0.119 0.000 1.033 198 K CA 0.464 56.795 56.287 0.074 0.000 0.946 198 K CB 1.046 33.561 32.500 0.024 0.000 1.005 198 K HN 0.412 nan 8.250 nan 0.000 0.469 199 T N 0.000 114.612 114.554 0.096 0.000 3.816 199 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 199 T CA 0.000 62.175 62.100 0.125 0.000 1.349 199 T CB 0.000 68.938 68.868 0.116 0.000 0.612 199 T HN 0.000 nan 8.240 nan 0.000 0.658