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_H 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 45.077 45.100 -0.039 0.000 0.502 6 P HA 0.751 nan 4.420 nan 0.000 0.284 6 P C -0.500 176.789 177.300 -0.019 0.000 1.287 6 P CA -0.490 62.601 63.100 -0.014 0.000 0.824 6 P CB 1.365 33.065 31.700 -0.001 0.000 1.180 7 T N -1.227 113.327 114.554 0.001 0.000 2.758 7 T HA 0.449 4.799 4.350 -0.000 0.000 0.285 7 T C -1.859 172.850 174.700 0.014 0.000 0.981 7 T CA -1.326 60.776 62.100 0.002 0.000 0.965 7 T CB 0.488 69.362 68.868 0.010 0.000 0.927 7 T HN 0.376 nan 8.240 nan 0.000 0.448 8 P HA 0.240 nan 4.420 nan 0.000 0.268 8 P C -0.965 176.359 177.300 0.040 0.000 1.205 8 P CA -0.315 62.797 63.100 0.020 0.000 0.771 8 P CB 0.674 32.377 31.700 0.004 0.000 0.858 9 Q N 0.946 120.789 119.800 0.072 0.000 2.331 9 Q HA 0.204 4.544 4.340 -0.000 0.000 0.249 9 Q C -1.168 174.943 176.000 0.184 0.000 0.913 9 Q CA -0.398 55.475 55.803 0.117 0.000 0.874 9 Q CB 2.482 31.339 28.738 0.200 0.000 1.384 9 Q HN 0.502 nan 8.270 nan 0.000 0.427 10 Q N 2.908 122.776 119.800 0.115 0.000 2.307 10 Q HA 0.367 4.707 4.340 -0.000 0.000 0.262 10 Q C -1.062 175.000 176.000 0.103 0.000 0.961 10 Q CA -0.235 55.643 55.803 0.124 0.000 0.882 10 Q CB 1.070 29.837 28.738 0.047 0.000 1.264 10 Q HN 0.597 nan 8.270 nan 0.000 0.446 11 H N 1.695 120.763 119.070 -0.003 0.000 2.693 11 H HA 0.089 4.645 4.556 -0.000 0.000 0.348 11 H C 0.007 175.331 175.328 -0.006 0.000 1.222 11 H CA -1.037 55.005 56.048 -0.011 0.000 1.270 11 H CB 1.767 31.518 29.762 -0.020 0.000 1.798 11 H HN 0.762 nan 8.280 nan 0.000 0.592 12 D N 1.218 121.683 120.400 0.109 0.000 2.096 12 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 12 D C 1.056 177.394 176.300 0.062 0.000 0.980 12 D CA 1.824 55.859 54.000 0.058 0.000 0.860 12 D CB -0.565 40.256 40.800 0.035 0.000 1.005 12 D HN 0.986 nan 8.370 nan 0.000 0.449 13 G N -0.170 108.666 108.800 0.059 0.000 2.395 13 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.300 13 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.300 13 G C 0.767 175.693 174.900 0.044 0.000 0.998 13 G CA 1.319 46.448 45.100 0.048 0.000 1.046 13 G HN 0.516 nan 8.290 nan 0.000 0.513 14 S N -2.399 113.323 115.700 0.036 0.000 2.511 14 S HA 0.549 5.018 4.470 -0.000 0.000 0.214 14 S C 1.847 176.465 174.600 0.030 0.000 0.997 14 S CA 0.996 59.215 58.200 0.032 0.000 0.908 14 S CB 0.792 64.006 63.200 0.024 0.000 0.803 14 S HN 1.576 nan 8.310 nan 0.000 0.504 15 A N 0.741 123.578 122.820 0.029 0.000 2.423 15 A HA 0.617 4.937 4.320 -0.000 0.000 0.246 15 A C 0.095 177.700 177.584 0.034 0.000 1.278 15 A CA -0.295 51.758 52.037 0.026 0.000 0.903 15 A CB -0.158 18.854 19.000 0.019 0.000 0.997 15 A HN 0.385 nan 8.150 nan 0.000 0.510 16 L N -0.066 121.184 121.223 0.046 0.000 2.379 16 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 16 L C 0.631 177.554 176.870 0.088 0.000 1.084 16 L CA -0.018 54.861 54.840 0.065 0.000 0.802 16 L CB 0.994 43.092 42.059 0.064 0.000 1.175 16 L HN 0.320 nan 8.230 nan 0.000 0.448 17 R N 3.246 123.823 120.500 0.129 0.000 2.435 17 R HA 0.539 4.879 4.340 -0.000 0.000 0.308 17 R C -1.431 175.086 176.300 0.362 0.000 0.975 17 R CA -0.584 55.634 56.100 0.196 0.000 0.867 17 R CB 0.755 31.117 30.300 0.104 0.000 1.171 17 R HN 0.426 nan 8.270 nan 0.000 0.470 18 I N 3.006 123.757 120.570 0.301 0.000 2.412 18 I HA 0.417 4.587 4.170 -0.000 0.000 0.296 18 I C 0.721 176.848 176.117 0.017 0.000 0.987 18 I CA -0.681 60.732 61.300 0.188 0.000 1.180 18 I CB 1.505 39.559 38.000 0.089 0.000 1.340 18 I HN 0.703 nan 8.210 nan 0.000 0.455 19 G N 6.552 115.100 108.800 -0.420 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 -0.807 173.874 174.900 -0.365 0.000 1.194 19 G CA -0.375 44.214 45.100 -0.853 0.000 0.922 19 G HN 0.466 nan 8.290 nan 0.000 0.467 20 I N 1.716 122.162 120.570 -0.207 0.000 2.498 20 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 20 I C -0.720 175.375 176.117 -0.037 0.000 1.032 20 I CA -1.077 60.177 61.300 -0.077 0.000 1.073 20 I CB 2.562 40.570 38.000 0.013 0.000 1.251 20 I HN 0.084 nan 8.210 nan 0.000 0.426 21 V N 5.346 125.243 119.914 -0.028 0.000 2.483 21 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 21 V C -0.552 175.554 176.094 0.019 0.000 1.027 21 V CA -0.609 61.671 62.300 -0.033 0.000 0.855 21 V CB 1.570 33.351 31.823 -0.070 0.000 0.995 21 V HN 0.749 nan 8.190 nan 0.000 0.424 22 H N 3.140 122.205 119.070 -0.008 0.000 2.622 22 H HA 0.879 5.435 4.556 -0.000 0.000 0.363 22 H C -0.288 175.061 175.328 0.035 0.000 1.151 22 H CA -0.619 55.434 56.048 0.008 0.000 1.184 22 H CB 2.160 31.940 29.762 0.031 0.000 1.643 22 H HN 0.671 nan 8.280 nan 0.000 0.531 23 A N 2.061 124.938 122.820 0.094 0.000 2.259 23 A HA 0.360 4.680 4.320 -0.000 0.000 0.278 23 A C 0.906 178.613 177.584 0.206 0.000 1.107 23 A CA -0.697 51.400 52.037 0.100 0.000 0.828 23 A CB 0.557 19.640 19.000 0.139 0.000 1.111 23 A HN 0.879 nan 8.150 nan 0.000 0.498 24 R N -1.394 119.240 120.500 0.223 0.000 2.437 24 R HA 0.070 4.410 4.340 -0.000 0.000 0.257 24 R C -1.036 175.395 176.300 0.219 0.000 0.927 24 R CA -0.277 55.949 56.100 0.211 0.000 1.078 24 R CB 0.318 30.687 30.300 0.115 0.000 1.161 24 R HN 0.732 nan 8.270 nan 0.000 0.529 25 W N 2.347 123.695 121.300 0.081 0.000 2.216 25 W HA 0.127 4.787 4.660 -0.000 0.000 0.326 25 W C 0.425 176.987 176.519 0.072 0.000 1.319 25 W CA 0.362 57.752 57.345 0.075 0.000 1.213 25 W CB 0.445 29.956 29.460 0.087 0.000 1.171 25 W HN 0.141 nan 8.180 nan 0.000 0.557 26 N N 2.196 121.036 118.700 0.233 0.000 2.756 26 N HA -0.220 4.520 4.740 -0.000 0.000 0.248 26 N C 0.706 176.284 175.510 0.114 0.000 1.062 26 N CA 1.040 54.187 53.050 0.160 0.000 0.696 26 N CB -0.933 37.673 38.487 0.198 0.000 0.946 26 N HN 0.686 nan 8.380 nan 0.000 0.548 27 E N -0.234 120.014 120.200 0.080 0.000 2.130 27 E HA -0.190 4.159 4.350 -0.000 0.000 0.196 27 E C 1.864 178.486 176.600 0.037 0.000 0.998 27 E CA 2.059 58.498 56.400 0.066 0.000 0.806 27 E CB -0.114 29.613 29.700 0.045 0.000 0.738 27 E HN 0.756 nan 8.360 nan 0.000 0.459 28 T N -0.779 113.791 114.554 0.027 0.000 3.025 28 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 28 T C 1.708 176.414 174.700 0.011 0.000 1.126 28 T CA 0.606 62.713 62.100 0.012 0.000 1.105 28 T CB 0.004 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 -0.030 120.558 120.570 0.029 0.000 3.172 29 I HA 0.212 4.382 4.170 -0.000 0.000 0.278 29 I C 2.328 178.462 176.117 0.028 0.000 1.174 29 I CA -0.046 61.269 61.300 0.025 0.000 1.445 29 I CB -0.635 37.392 38.000 0.045 0.000 1.175 29 I HN 0.182 nan 8.210 nan 0.000 0.447 30 I N 1.118 121.718 120.570 0.050 0.000 2.179 30 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 30 I C 2.579 178.676 176.117 -0.035 0.000 1.088 30 I CA 1.430 62.757 61.300 0.044 0.000 1.357 30 I CB -0.866 37.189 38.000 0.092 0.000 1.051 30 I HN 0.260 nan 8.210 nan 0.000 0.409 31 E N 0.921 121.094 120.200 -0.044 0.000 2.038 31 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 31 E C -0.186 176.376 176.600 -0.065 0.000 1.000 31 E CA 1.735 58.091 56.400 -0.073 0.000 0.803 31 E CB -1.358 28.316 29.700 -0.044 0.000 0.750 31 E HN 0.271 nan 8.360 nan 0.000 0.448 32 P HA -0.134 nan 4.420 nan 0.000 0.216 32 P C 1.715 178.965 177.300 -0.085 0.000 1.153 32 P CA 1.128 64.190 63.100 -0.062 0.000 0.858 32 P CB -0.108 31.557 31.700 -0.058 0.000 0.789 33 L N -1.583 119.598 121.223 -0.070 0.000 1.976 33 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 33 L C 2.389 179.234 176.870 -0.041 0.000 1.071 33 L CA 1.141 55.935 54.840 -0.078 0.000 0.746 33 L CB -1.242 40.849 42.059 0.054 0.000 0.890 33 L HN -0.014 nan 8.230 nan 0.000 0.432 34 L N 0.354 121.559 121.223 -0.030 0.000 2.043 34 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 34 L C 2.604 179.446 176.870 -0.047 0.000 1.075 34 L CA 2.105 56.915 54.840 -0.050 0.000 0.752 34 L CB -0.848 41.094 42.059 -0.196 0.000 0.891 34 L HN 0.206 nan 8.230 nan 0.000 0.432 35 A N -0.579 122.203 122.820 -0.063 0.000 1.865 35 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 35 A C 2.379 179.932 177.584 -0.050 0.000 1.191 35 A CA 1.851 53.857 52.037 -0.052 0.000 0.623 35 A CB -1.658 17.310 19.000 -0.053 0.000 0.826 35 A HN 0.536 nan 8.150 nan 0.000 0.444 36 G N -1.531 107.223 108.800 -0.078 0.000 2.418 36 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 36 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 36 G C 1.738 176.595 174.900 -0.072 0.000 1.158 36 G CA 1.987 47.029 45.100 -0.097 0.000 0.771 36 G HN 0.606 nan 8.290 nan 0.000 0.545 37 T N -0.306 114.221 114.554 -0.045 0.000 2.737 37 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 37 T C 2.244 176.962 174.700 0.030 0.000 1.038 37 T CA 1.999 64.113 62.100 0.024 0.000 1.144 37 T CB -0.273 68.680 68.868 0.142 0.000 0.866 37 T HN 0.350 nan 8.240 nan 0.000 0.434 38 K N 0.239 120.650 120.400 0.019 0.000 2.057 38 K HA -0.009 4.311 4.320 -0.000 0.000 0.207 38 K C 2.523 179.132 176.600 0.014 0.000 1.049 38 K CA 1.162 57.462 56.287 0.021 0.000 0.931 38 K CB -0.603 31.904 32.500 0.012 0.000 0.714 38 K HN 0.423 nan 8.250 nan 0.000 0.440 39 A N 1.978 124.797 122.820 -0.001 0.000 1.849 39 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 39 A C 1.981 179.568 177.584 0.005 0.000 1.202 39 A CA 1.905 53.940 52.037 -0.003 0.000 0.629 39 A CB -0.601 18.389 19.000 -0.017 0.000 0.834 39 A HN 0.200 nan 8.150 nan 0.000 0.447 40 K N -0.387 120.014 120.400 0.002 0.000 2.218 40 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 40 K C 1.918 178.535 176.600 0.027 0.000 1.046 40 K CA 1.000 57.295 56.287 0.012 0.000 0.933 40 K CB -0.629 31.876 32.500 0.009 0.000 0.728 40 K HN 0.596 nan 8.250 nan 0.000 0.454 41 L N 0.315 121.558 121.223 0.032 0.000 1.976 41 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 41 L C 2.417 179.308 176.870 0.036 0.000 1.071 41 L CA 1.179 56.043 54.840 0.041 0.000 0.746 41 L CB -0.529 41.558 42.059 0.046 0.000 0.890 41 L HN 0.117 nan 8.230 nan 0.000 0.432 42 L N -0.336 120.905 121.223 0.030 0.000 2.042 42 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 42 L C 2.821 179.706 176.870 0.024 0.000 1.076 42 L CA 1.231 56.087 54.840 0.027 0.000 0.749 42 L CB -0.879 41.192 42.059 0.021 0.000 0.893 42 L HN 0.261 nan 8.230 nan 0.000 0.432 43 A N -1.215 121.617 122.820 0.021 0.000 2.084 43 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 43 A C 2.119 179.718 177.584 0.024 0.000 1.161 43 A CA 1.840 53.888 52.037 0.019 0.000 0.653 43 A CB -0.975 18.034 19.000 0.015 0.000 0.802 43 A HN 0.607 nan 8.150 nan 0.000 0.457 44 C N -1.697 117.622 119.300 0.032 0.000 2.791 44 C HA 0.499 4.958 4.460 -0.000 0.000 0.270 44 C C 1.913 176.925 174.990 0.037 0.000 1.257 44 C CA 0.203 59.244 59.018 0.039 0.000 1.699 44 C CB -0.918 26.853 27.740 0.052 0.000 1.904 44 C HN 1.065 nan 8.230 nan 0.000 0.603 45 G N 0.487 109.305 108.800 0.031 0.000 2.176 45 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 45 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 45 G C 0.084 175.004 174.900 0.033 0.000 0.986 45 G CA 0.183 45.300 45.100 0.029 0.000 0.643 45 G HN 0.352 nan 8.290 nan 0.000 0.522 46 V N 1.644 121.581 119.914 0.039 0.000 2.529 46 V HA 0.219 4.339 4.120 -0.000 0.000 0.292 46 V C 1.119 177.238 176.094 0.042 0.000 1.028 46 V CA 0.137 62.464 62.300 0.045 0.000 1.074 46 V CB 1.067 32.922 31.823 0.053 0.000 0.958 46 V HN 0.337 nan 8.190 nan 0.000 0.481 47 K N 3.398 123.823 120.400 0.042 0.000 2.368 47 K HA 0.041 4.361 4.320 -0.000 0.000 0.282 47 K C 1.184 177.810 176.600 0.043 0.000 1.035 47 K CA -0.064 56.245 56.287 0.037 0.000 0.973 47 K CB 0.807 33.327 32.500 0.033 0.000 0.957 47 K HN 0.746 nan 8.250 nan 0.000 0.474 48 E N 2.435 122.657 120.200 0.037 0.000 2.169 48 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 48 E C 1.450 178.079 176.600 0.048 0.000 1.016 48 E CA 2.439 58.862 56.400 0.039 0.000 0.817 48 E CB -0.052 29.667 29.700 0.031 0.000 0.736 48 E HN 0.603 nan 8.360 nan 0.000 0.462 49 S N -0.904 114.822 115.700 0.044 0.000 2.522 49 S HA 0.003 4.473 4.470 -0.000 0.000 0.227 49 S C 1.160 175.797 174.600 0.063 0.000 0.986 49 S CA 0.572 58.800 58.200 0.047 0.000 0.929 49 S CB -0.154 63.066 63.200 0.034 0.000 0.769 49 S HN 0.225 nan 8.310 nan 0.000 0.529 50 N N 1.111 119.853 118.700 0.070 0.000 2.268 50 N HA 0.354 5.094 4.740 -0.000 0.000 0.204 50 N C -0.606 174.993 175.510 0.147 0.000 1.124 50 N CA 0.120 53.228 53.050 0.096 0.000 0.838 50 N CB 0.305 38.840 38.487 0.079 0.000 0.994 50 N HN 0.518 nan 8.380 nan 0.000 0.489 51 I N 1.312 121.957 120.570 0.125 0.000 2.359 51 I HA 0.225 4.395 4.170 -0.000 0.000 0.284 51 I C -0.386 175.807 176.117 0.127 0.000 1.018 51 I CA -0.658 60.715 61.300 0.122 0.000 1.173 51 I CB 1.606 39.653 38.000 0.079 0.000 1.326 51 I HN -0.361 nan 8.210 nan 0.000 0.462 52 V N 7.449 127.461 119.914 0.163 0.000 2.481 52 V HA 0.387 4.507 4.120 -0.000 0.000 0.286 52 V C 0.027 176.149 176.094 0.047 0.000 1.042 52 V CA -0.491 61.894 62.300 0.141 0.000 0.928 52 V CB 2.011 33.998 31.823 0.272 0.000 0.986 52 V HN 0.392 nan 8.190 nan 0.000 0.462 53 V N 5.611 125.564 119.914 0.065 0.000 2.488 53 V HA 0.445 4.565 4.120 -0.000 0.000 0.293 53 V C -0.381 175.761 176.094 0.080 0.000 1.027 53 V CA -0.579 61.766 62.300 0.076 0.000 0.862 53 V CB 1.456 33.342 31.823 0.105 0.000 1.008 53 V HN 0.966 nan 8.190 nan 0.000 0.428 54 Q N 2.209 122.032 119.800 0.037 0.000 2.416 54 Q HA 0.827 5.167 4.340 -0.000 0.000 0.279 54 Q C -0.418 175.497 176.000 -0.143 0.000 1.101 54 Q CA -0.775 55.020 55.803 -0.012 0.000 0.830 54 Q CB 2.782 31.512 28.738 -0.013 0.000 1.402 54 Q HN 0.798 nan 8.270 nan 0.000 0.445 55 S N -0.676 114.892 115.700 -0.220 0.000 2.677 55 S HA 0.886 5.355 4.470 -0.000 0.000 0.304 55 S C -0.450 174.032 174.600 -0.197 0.000 1.108 55 S CA -0.652 57.281 58.200 -0.444 0.000 0.944 55 S CB 1.608 64.454 63.200 -0.590 0.000 1.127 55 S HN 0.603 nan 8.310 nan 0.000 0.511 56 V N -3.142 116.675 119.914 -0.161 0.000 3.188 56 V HA 0.651 4.771 4.120 -0.000 0.000 0.305 56 V C -2.365 173.751 176.094 0.037 0.000 1.232 56 V CA -2.088 60.193 62.300 -0.031 0.000 1.043 56 V CB 1.211 33.030 31.823 -0.006 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 0.672 178.186 177.300 0.358 0.000 1.180 57 P CA 2.051 65.270 63.100 0.198 0.000 0.906 57 P CB 0.165 31.982 31.700 0.195 0.000 0.782 58 G N -1.657 107.319 108.800 0.294 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 0.799 175.765 174.900 0.110 0.000 1.305 58 G CA -0.157 45.071 45.100 0.213 0.000 1.005 58 G HN -0.053 nan 8.290 nan 0.000 0.496 59 S N -0.738 114.979 115.700 0.029 0.000 2.399 59 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 59 S C 1.581 176.203 174.600 0.036 0.000 1.022 59 S CA 0.890 59.096 58.200 0.009 0.000 0.983 59 S CB -0.270 62.907 63.200 -0.038 0.000 0.803 59 S HN 0.607 nan 8.310 nan 0.000 0.480 60 W N 2.434 123.685 121.300 -0.081 0.000 2.350 60 W HA -0.168 4.492 4.660 -0.000 0.000 0.289 60 W C 1.125 177.627 176.519 -0.028 0.000 1.215 60 W CA 1.479 58.789 57.345 -0.058 0.000 1.236 60 W CB -0.155 29.273 29.460 -0.055 0.000 1.130 60 W HN 0.305 nan 8.180 nan 0.000 0.541 61 E N 0.274 120.537 120.200 0.106 0.000 2.358 61 E HA -0.127 4.222 4.350 -0.000 0.000 0.195 61 E C 1.929 178.495 176.600 -0.057 0.000 1.010 61 E CA 0.436 56.857 56.400 0.034 0.000 0.856 61 E CB -0.680 29.077 29.700 0.096 0.000 0.795 61 E HN 0.065 nan 8.360 nan 0.000 0.504 62 L N 1.334 122.513 121.223 -0.073 0.000 1.963 62 L HA -0.180 4.159 4.340 -0.000 0.000 0.220 62 L C -0.730 176.072 176.870 -0.113 0.000 1.076 62 L CA 2.231 57.018 54.840 -0.089 0.000 0.772 62 L CB -1.643 40.359 42.059 -0.095 0.000 0.892 62 L HN 0.189 nan 8.230 nan 0.000 0.435 63 P HA -0.208 nan 4.420 nan 0.000 0.215 63 P C 2.034 179.259 177.300 -0.123 0.000 1.157 63 P CA 1.536 64.544 63.100 -0.154 0.000 0.868 63 P CB -0.095 31.476 31.700 -0.215 0.000 0.788 64 I N 0.461 120.945 120.570 -0.144 0.000 2.226 64 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 64 I C 2.340 178.435 176.117 -0.037 0.000 1.100 64 I CA 1.433 62.684 61.300 -0.082 0.000 1.374 64 I CB -1.204 36.755 38.000 -0.069 0.000 1.057 64 I HN -0.122 nan 8.210 nan 0.000 0.413 65 A N -0.427 122.369 122.820 -0.040 0.000 1.902 65 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 65 A C 2.367 179.942 177.584 -0.015 0.000 1.181 65 A CA 2.038 54.063 52.037 -0.020 0.000 0.623 65 A CB -1.205 17.777 19.000 -0.030 0.000 0.818 65 A HN 0.323 nan 8.150 nan 0.000 0.443 66 V N 0.054 119.947 119.914 -0.035 0.000 2.358 66 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 66 V C 2.710 178.821 176.094 0.029 0.000 1.047 66 V CA 2.185 64.468 62.300 -0.028 0.000 1.035 66 V CB -0.777 31.010 31.823 -0.060 0.000 0.658 66 V HN 0.748 nan 8.190 nan 0.000 0.452 67 Q N -0.179 119.632 119.800 0.019 0.000 2.096 67 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 67 Q C 2.494 178.563 176.000 0.115 0.000 0.982 67 Q CA 1.548 57.388 55.803 0.062 0.000 0.850 67 Q CB -0.001 28.749 28.738 0.020 0.000 0.901 67 Q HN 0.449 nan 8.270 nan 0.000 0.422 68 R N 0.348 120.892 120.500 0.074 0.000 2.090 68 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 68 R C 2.332 178.692 176.300 0.100 0.000 1.110 68 R CA 0.451 56.595 56.100 0.073 0.000 0.973 68 R CB -0.884 29.443 30.300 0.044 0.000 0.869 68 R HN 0.388 nan 8.270 nan 0.000 0.440 69 L N 0.022 121.311 121.223 0.109 0.000 1.989 69 L HA -0.252 4.088 4.340 -0.000 0.000 0.211 69 L C 2.392 179.436 176.870 0.290 0.000 1.071 69 L CA 1.765 56.697 54.840 0.154 0.000 0.749 69 L CB -0.494 41.601 42.059 0.060 0.000 0.890 69 L HN 0.107 nan 8.230 nan 0.000 0.431 70 Y N 0.141 120.548 120.300 0.178 0.000 2.128 70 Y HA -0.332 4.217 4.550 -0.000 0.000 0.284 70 Y C 3.020 179.020 175.900 0.165 0.000 1.154 70 Y CA 1.886 60.145 58.100 0.266 0.000 1.149 70 Y CB -0.639 37.915 38.460 0.157 0.000 0.976 70 Y HN 0.263 nan 8.280 nan 0.000 0.505 71 S N -0.048 115.699 115.700 0.079 0.000 2.372 71 S HA -0.317 4.153 4.470 -0.000 0.000 0.227 71 S C 2.274 176.816 174.600 -0.095 0.000 1.044 71 S CA 1.848 60.028 58.200 -0.033 0.000 1.050 71 S CB -0.983 62.248 63.200 0.053 0.000 0.901 71 S HN 0.681 nan 8.310 nan 0.000 0.447 72 A N 1.291 124.099 122.820 -0.019 0.000 1.858 72 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 72 A C 2.478 180.004 177.584 -0.097 0.000 1.190 72 A CA 2.505 54.527 52.037 -0.025 0.000 0.617 72 A CB -1.503 17.519 19.000 0.037 0.000 0.827 72 A HN 0.955 nan 8.150 nan 0.000 0.443 73 S N -0.289 115.338 115.700 -0.122 0.000 2.420 73 S HA -0.302 4.168 4.470 -0.000 0.000 0.237 73 S C 1.866 176.269 174.600 -0.328 0.000 1.023 73 S CA 1.718 59.728 58.200 -0.316 0.000 0.991 73 S CB -0.620 62.205 63.200 -0.625 0.000 0.792 73 S HN 0.701 nan 8.310 nan 0.000 0.488 74 Q N 0.780 120.371 119.800 -0.348 0.000 2.083 74 Q HA 0.135 4.475 4.340 -0.000 0.000 0.198 74 Q C 2.314 178.214 176.000 -0.166 0.000 0.969 74 Q CA 1.313 56.943 55.803 -0.289 0.000 0.838 74 Q CB -0.422 28.125 28.738 -0.318 0.000 0.900 74 Q HN 0.570 nan 8.270 nan 0.000 0.436 75 L N 1.007 122.152 121.223 -0.131 0.000 2.261 75 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 75 L C 1.260 178.082 176.870 -0.080 0.000 1.114 75 L CA 0.808 55.597 54.840 -0.084 0.000 0.777 75 L CB -0.437 41.586 42.059 -0.060 0.000 0.910 75 L HN 0.282 nan 8.230 nan 0.000 0.440 108 T N 0.264 114.762 114.554 -0.094 0.000 0.541 108 T HA 0.291 4.641 4.350 -0.000 0.000 0.774 108 T C 0.974 175.577 174.700 -0.160 0.000 0.992 108 T CA 0.734 62.758 62.100 -0.127 0.000 4.077 108 T CB -1.672 67.146 68.868 -0.082 0.000 2.303 108 T HN 3.141 nan 8.240 nan 0.000 0.398 109 G N 2.454 111.142 108.800 -0.187 0.000 3.209 109 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 -2.156 172.574 174.900 -0.282 0.000 1.065 109 G CA -0.372 44.622 45.100 -0.176 0.000 0.812 109 G HN 1.161 nan 8.290 nan 0.000 0.573 110 P HA 0.251 nan 4.420 nan 0.000 0.264 110 P C 0.354 177.599 177.300 -0.091 0.000 1.183 110 P CA 0.183 63.126 63.100 -0.262 0.000 0.763 110 P CB 0.268 31.868 31.700 -0.167 0.000 0.807 111 F N 1.636 121.679 119.950 0.154 0.000 2.595 111 F HA -0.036 4.491 4.527 -0.000 0.000 0.359 111 F C 1.897 177.819 175.800 0.204 0.000 1.147 111 F CA 0.832 58.942 58.000 0.183 0.000 1.341 111 F CB -0.178 38.947 39.000 0.208 0.000 1.104 111 F HN 0.340 nan 8.300 nan 0.000 0.603 112 D N 0.914 121.503 120.400 0.315 0.000 2.346 112 D HA 0.274 4.914 4.640 -0.000 0.000 0.206 112 D C 0.327 176.716 176.300 0.149 0.000 1.001 112 D CA 0.669 54.785 54.000 0.193 0.000 0.871 112 D CB 0.464 41.340 40.800 0.126 0.000 0.943 112 D HN 0.441 nan 8.370 nan 0.000 0.518 113 A N 0.280 123.197 122.820 0.162 0.000 2.605 113 A HA 0.620 4.940 4.320 -0.000 0.000 0.294 113 A C -1.680 175.923 177.584 0.032 0.000 1.062 113 A CA -0.606 51.475 52.037 0.073 0.000 0.682 113 A CB 1.001 20.032 19.000 0.051 0.000 1.278 113 A HN 0.035 nan 8.150 nan 0.000 0.410 114 L N 0.944 122.148 121.223 -0.031 0.000 2.354 114 L HA 0.750 5.090 4.340 -0.000 0.000 0.264 114 L C -0.893 175.931 176.870 -0.078 0.000 1.008 114 L CA -0.578 54.205 54.840 -0.095 0.000 0.819 114 L CB 2.221 44.212 42.059 -0.113 0.000 1.339 114 L HN 0.636 nan 8.230 nan 0.000 0.420 115 I N 1.390 121.905 120.570 -0.092 0.000 2.499 115 I HA 0.608 4.778 4.170 -0.000 0.000 0.288 115 I C -0.514 175.539 176.117 -0.108 0.000 1.048 115 I CA -0.610 60.641 61.300 -0.083 0.000 1.062 115 I CB 2.133 40.122 38.000 -0.019 0.000 1.238 115 I HN 0.605 nan 8.210 nan 0.000 0.426 116 A N 7.812 130.530 122.820 -0.169 0.000 2.273 116 A HA 0.817 5.137 4.320 -0.000 0.000 0.315 116 A C -0.665 176.755 177.584 -0.273 0.000 1.256 116 A CA -0.376 51.555 52.037 -0.176 0.000 0.851 116 A CB 0.466 19.365 19.000 -0.167 0.000 1.172 116 A HN 0.681 nan 8.150 nan 0.000 0.508 117 I N 2.630 123.116 120.570 -0.139 0.000 2.362 117 I HA 0.629 4.799 4.170 -0.000 0.000 0.289 117 I C 0.610 176.701 176.117 -0.044 0.000 0.994 117 I CA -0.211 61.020 61.300 -0.116 0.000 1.158 117 I CB 2.153 40.209 38.000 0.094 0.000 1.315 117 I HN 0.740 nan 8.210 nan 0.000 0.451 118 G N 4.550 113.284 108.800 -0.109 0.000 2.692 118 G HA2 0.660 4.620 3.960 -0.000 0.000 0.291 118 G HA3 0.660 4.620 3.960 -0.000 0.000 0.291 118 G C -1.779 173.116 174.900 -0.009 0.000 1.423 118 G CA -0.414 44.666 45.100 -0.033 0.000 0.843 118 G HN 0.256 nan 8.290 nan 0.000 0.486 119 V N 2.045 121.996 119.914 0.062 0.000 2.445 119 V HA 0.360 4.479 4.120 -0.000 0.000 0.283 119 V C -0.802 175.362 176.094 0.117 0.000 1.014 119 V CA -0.762 61.593 62.300 0.092 0.000 0.852 119 V CB 1.219 33.117 31.823 0.125 0.000 1.021 119 V HN 0.563 nan 8.190 nan 0.000 0.435 120 L N 5.923 127.226 121.223 0.133 0.000 2.307 120 L HA 0.634 4.974 4.340 -0.000 0.000 0.282 120 L C -0.182 176.885 176.870 0.328 0.000 1.051 120 L CA -0.102 54.878 54.840 0.234 0.000 0.804 120 L CB 1.493 43.692 42.059 0.234 0.000 1.197 120 L HN 0.477 nan 8.230 nan 0.000 0.431 121 I N 3.378 124.080 120.570 0.220 0.000 2.533 121 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 121 I C 0.307 176.256 176.117 -0.281 0.000 1.056 121 I CA -1.115 60.155 61.300 -0.050 0.000 1.057 121 I CB 2.213 40.221 38.000 0.013 0.000 1.240 121 I HN 0.399 nan 8.210 nan 0.000 0.423 122 K N 3.632 123.511 120.400 -0.868 0.000 2.530 122 K HA 0.092 4.412 4.320 -0.000 0.000 0.280 122 K C 0.258 176.731 176.600 -0.213 0.000 1.004 122 K CA 0.339 56.168 56.287 -0.763 0.000 1.071 122 K CB 0.756 32.838 32.500 -0.697 0.000 0.876 122 K HN 0.905 nan 8.250 nan 0.000 0.487 123 G N 2.900 111.677 108.800 -0.037 0.000 2.849 123 G HA2 0.127 4.087 3.960 -0.000 0.000 0.174 123 G HA3 0.127 4.087 3.960 -0.000 0.000 0.174 123 G C 0.297 175.210 174.900 0.021 0.000 1.370 123 G CA -0.188 44.930 45.100 0.030 0.000 1.040 123 G HN 0.660 nan 8.290 nan 0.000 0.582 124 E N -0.784 119.441 120.200 0.042 0.000 2.364 124 E HA 0.109 4.459 4.350 -0.000 0.000 0.196 124 E C 1.283 177.914 176.600 0.053 0.000 0.990 124 E CA 0.674 57.095 56.400 0.034 0.000 0.886 124 E CB 0.391 30.108 29.700 0.029 0.000 0.866 124 E HN 0.455 nan 8.360 nan 0.000 0.493 125 T N -2.079 112.525 114.554 0.082 0.000 2.889 125 T HA 0.257 4.607 4.350 -0.000 0.000 0.278 125 T C 0.855 175.651 174.700 0.160 0.000 0.995 125 T CA -0.800 61.366 62.100 0.110 0.000 0.966 125 T CB 1.082 70.016 68.868 0.111 0.000 1.237 125 T HN -0.234 nan 8.240 nan 0.000 0.591 126 M N 0.328 120.041 119.600 0.188 0.000 2.628 126 M HA 0.125 4.605 4.480 -0.000 0.000 0.232 126 M C 1.557 178.011 176.300 0.257 0.000 1.128 126 M CA 0.511 55.927 55.300 0.193 0.000 1.040 126 M CB -2.055 30.685 32.600 0.234 0.000 1.608 126 M HN 0.889 nan 8.290 nan 0.000 0.507 127 H N 0.782 119.954 119.070 0.169 0.000 2.319 127 H HA -0.242 4.313 4.556 -0.000 0.000 0.297 127 H C 1.746 177.143 175.328 0.114 0.000 1.097 127 H CA 2.498 58.627 56.048 0.135 0.000 1.285 127 H CB -0.252 29.551 29.762 0.068 0.000 1.368 127 H HN 0.305 nan 8.280 nan 0.000 0.495 128 F N 2.156 122.125 119.950 0.033 0.000 2.043 128 F HA -0.280 4.247 4.527 -0.000 0.000 0.297 128 F C 2.415 178.154 175.800 -0.103 0.000 1.118 128 F CA 2.273 60.240 58.000 -0.055 0.000 1.202 128 F CB -0.446 38.548 39.000 -0.010 0.000 0.965 128 F HN 0.428 nan 8.300 nan 0.000 0.482 129 E N -0.787 119.251 120.200 -0.270 0.000 2.110 129 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 129 E C 2.182 178.507 176.600 -0.458 0.000 0.988 129 E CA 1.634 57.744 56.400 -0.483 0.000 0.804 129 E CB -1.386 28.107 29.700 -0.344 0.000 0.745 129 E HN 0.539 nan 8.360 nan 0.000 0.458 130 Y N 0.941 121.159 120.300 -0.138 0.000 2.373 130 Y HA 0.036 4.586 4.550 -0.000 0.000 0.293 130 Y C 2.330 178.176 175.900 -0.090 0.000 1.129 130 Y CA 0.456 58.498 58.100 -0.096 0.000 1.226 130 Y CB -0.167 38.250 38.460 -0.071 0.000 1.000 130 Y HN -0.018 nan 8.280 nan 0.000 0.549 131 I N -1.231 119.286 120.570 -0.089 0.000 2.400 131 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 131 I C 2.488 178.562 176.117 -0.072 0.000 1.109 131 I CA 0.856 62.134 61.300 -0.036 0.000 1.425 131 I CB -0.446 37.417 38.000 -0.229 0.000 1.094 131 I HN 0.129 nan 8.210 nan 0.000 0.425 132 A N 0.598 123.259 122.820 -0.265 0.000 1.883 132 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 132 A C 1.972 179.489 177.584 -0.111 0.000 1.186 132 A CA 2.462 54.340 52.037 -0.265 0.000 0.624 132 A CB -0.794 17.863 19.000 -0.572 0.000 0.822 132 A HN 0.428 nan 8.150 nan 0.000 0.444 133 D N -0.816 119.526 120.400 -0.097 0.000 2.117 133 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 133 D C 2.118 178.501 176.300 0.139 0.000 0.987 133 D CA 1.653 55.672 54.000 0.032 0.000 0.829 133 D CB 0.028 40.836 40.800 0.013 0.000 0.961 133 D HN 0.358 nan 8.370 nan 0.000 0.460 134 S N -1.081 114.674 115.700 0.090 0.000 2.377 134 S HA -0.061 4.408 4.470 -0.000 0.000 0.223 134 S C 2.143 176.705 174.600 -0.063 0.000 1.030 134 S CA 0.510 58.742 58.200 0.053 0.000 0.970 134 S CB -0.071 63.216 63.200 0.146 0.000 0.830 134 S HN 0.140 nan 8.310 nan 0.000 0.473 135 V N 1.779 121.652 119.914 -0.069 0.000 2.427 135 V HA -0.140 3.979 4.120 -0.000 0.000 0.248 135 V C 2.394 178.472 176.094 -0.026 0.000 1.051 135 V CA 1.696 63.930 62.300 -0.110 0.000 1.048 135 V CB -0.837 30.946 31.823 -0.066 0.000 0.666 135 V HN 0.405 nan 8.190 nan 0.000 0.456 136 S N -0.782 114.926 115.700 0.014 0.000 2.343 136 S HA -0.240 4.230 4.470 -0.000 0.000 0.219 136 S C 1.892 176.371 174.600 -0.202 0.000 1.033 136 S CA 1.918 60.074 58.200 -0.073 0.000 1.014 136 S CB -0.414 62.672 63.200 -0.191 0.000 0.915 136 S HN 0.717 nan 8.310 nan 0.000 0.435 137 H N 0.698 119.692 119.070 -0.125 0.000 2.387 137 H HA 0.050 4.605 4.556 -0.000 0.000 0.299 137 H C 2.379 177.632 175.328 -0.125 0.000 1.090 137 H CA 1.223 57.197 56.048 -0.124 0.000 1.332 137 H CB -0.746 28.957 29.762 -0.098 0.000 1.386 137 H HN 0.419 nan 8.280 nan 0.000 0.516 138 G N 0.472 109.252 108.800 -0.034 0.000 2.446 138 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 138 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 138 G C 1.623 176.463 174.900 -0.100 0.000 1.168 138 G CA 1.018 46.053 45.100 -0.110 0.000 0.771 138 G HN 0.295 nan 8.290 nan 0.000 0.551 139 L N -0.569 120.602 121.223 -0.087 0.000 2.056 139 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 139 L C 2.821 179.637 176.870 -0.090 0.000 1.078 139 L CA 1.354 56.153 54.840 -0.068 0.000 0.749 139 L CB -0.376 41.691 42.059 0.012 0.000 0.901 139 L HN 0.274 nan 8.230 nan 0.000 0.433 140 M N 0.163 119.684 119.600 -0.132 0.000 2.202 140 M HA -0.222 4.257 4.480 -0.000 0.000 0.262 140 M C 2.297 178.534 176.300 -0.105 0.000 1.063 140 M CA 1.730 56.939 55.300 -0.151 0.000 1.097 140 M CB -0.488 31.980 32.600 -0.219 0.000 1.382 140 M HN 0.060 nan 8.290 nan 0.000 0.413 141 R N -0.783 119.668 120.500 -0.082 0.000 2.057 141 R HA -0.077 4.263 4.340 -0.000 0.000 0.229 141 R C 1.830 178.089 176.300 -0.069 0.000 1.136 141 R CA 1.858 57.920 56.100 -0.063 0.000 0.952 141 R CB -0.598 29.673 30.300 -0.048 0.000 0.848 141 R HN 0.315 nan 8.270 nan 0.000 0.430 142 V N 1.746 121.615 119.914 -0.075 0.000 2.380 142 V HA -0.311 3.809 4.120 -0.000 0.000 0.251 142 V C 2.567 178.603 176.094 -0.097 0.000 1.063 142 V CA 2.304 64.559 62.300 -0.075 0.000 1.055 142 V CB -0.731 31.047 31.823 -0.075 0.000 0.657 142 V HN 0.516 nan 8.190 nan 0.000 0.455 143 Q N -0.264 119.476 119.800 -0.100 0.000 1.975 143 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 143 Q C 2.260 178.197 176.000 -0.104 0.000 0.990 143 Q CA 2.092 57.830 55.803 -0.108 0.000 0.845 143 Q CB -0.177 28.503 28.738 -0.096 0.000 0.913 143 Q HN 0.616 nan 8.270 nan 0.000 0.420 144 L N 0.449 121.617 121.223 -0.092 0.000 2.093 144 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 144 L C 2.040 178.868 176.870 -0.072 0.000 1.085 144 L CA 0.914 55.703 54.840 -0.085 0.000 0.755 144 L CB -0.451 41.561 42.059 -0.078 0.000 0.904 144 L HN 0.266 nan 8.230 nan 0.000 0.435 145 D N -0.507 119.855 120.400 -0.063 0.000 2.078 145 D HA -0.188 4.452 4.640 -0.000 0.000 0.193 145 D C 2.206 178.482 176.300 -0.041 0.000 0.990 145 D CA 1.713 55.687 54.000 -0.043 0.000 0.827 145 D CB -0.161 40.619 40.800 -0.034 0.000 0.975 145 D HN 0.033 nan 8.370 nan 0.000 0.451 146 T N -1.588 112.921 114.554 -0.075 0.000 2.995 146 T HA 0.116 4.466 4.350 -0.000 0.000 0.269 146 T C 1.312 175.934 174.700 -0.131 0.000 1.091 146 T CA 1.468 63.497 62.100 -0.117 0.000 1.128 146 T CB -0.344 68.356 68.868 -0.281 0.000 0.891 146 T HN 0.351 nan 8.240 nan 0.000 0.492 147 G N 0.421 109.155 108.800 -0.111 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 0.099 174.948 174.900 -0.085 0.000 0.983 147 G CA 0.339 45.391 45.100 -0.080 0.000 0.676 147 G HN 0.639 nan 8.290 nan 0.000 0.528 148 V N 0.737 120.549 119.914 -0.171 0.000 2.448 148 V HA 0.498 4.618 4.120 -0.000 0.000 0.295 148 V C -1.940 174.089 176.094 -0.108 0.000 1.025 148 V CA -1.992 60.209 62.300 -0.165 0.000 0.859 148 V CB 2.130 33.711 31.823 -0.404 0.000 0.988 148 V HN 0.048 nan 8.190 nan 0.000 0.431 149 P HA 0.115 nan 4.420 nan 0.000 0.264 149 P C -0.806 176.470 177.300 -0.042 0.000 1.193 149 P CA 0.201 63.295 63.100 -0.009 0.000 0.763 149 P CB 0.518 32.247 31.700 0.049 0.000 0.810 150 V N 5.847 125.731 119.914 -0.049 0.000 2.349 150 V HA 0.192 4.312 4.120 -0.000 0.000 0.284 150 V C 0.220 176.290 176.094 -0.040 0.000 1.014 150 V CA -0.769 61.496 62.300 -0.059 0.000 0.826 150 V CB 1.096 32.875 31.823 -0.072 0.000 1.009 150 V HN 0.403 nan 8.190 nan 0.000 0.431 151 I N 4.511 125.052 120.570 -0.048 0.000 2.598 151 I HA 0.067 4.237 4.170 -0.000 0.000 0.284 151 I C 0.243 176.272 176.117 -0.146 0.000 1.140 151 I CA 0.095 61.356 61.300 -0.064 0.000 1.420 151 I CB -0.027 37.944 38.000 -0.047 0.000 1.387 151 I HN 0.543 nan 8.210 nan 0.000 0.553 152 F N 6.167 125.928 119.950 -0.315 0.000 2.619 152 F HA 0.392 4.919 4.527 -0.000 0.000 0.350 152 F C 1.152 176.503 175.800 -0.749 0.000 1.259 152 F CA -0.732 57.034 58.000 -0.391 0.000 1.204 152 F CB 0.008 38.856 39.000 -0.254 0.000 1.556 152 F HN 0.507 nan 8.300 nan 0.000 0.650 153 G N 4.738 112.791 108.800 -1.244 0.000 3.782 153 G HA2 0.384 4.343 3.960 -0.000 0.000 0.288 153 G HA3 0.384 4.343 3.960 -0.000 0.000 0.288 153 G C -0.739 173.318 174.900 -1.405 0.000 1.300 153 G CA -0.166 43.608 45.100 -2.211 0.000 1.261 153 G HN 0.331 nan 8.290 nan 0.000 0.591 154 V N 1.536 120.649 119.914 -1.335 0.000 2.398 154 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 154 V C 0.089 175.879 176.094 -0.505 0.000 1.026 154 V CA -0.737 61.047 62.300 -0.860 0.000 0.868 154 V CB 1.712 32.945 31.823 -0.982 0.000 0.982 154 V HN 0.207 nan 8.190 nan 0.000 0.443 155 L N 4.852 125.987 121.223 -0.146 0.000 2.289 155 L HA 0.537 4.876 4.340 -0.000 0.000 0.285 155 L C 0.403 177.324 176.870 0.083 0.000 1.049 155 L CA -0.247 54.607 54.840 0.023 0.000 0.804 155 L CB 1.774 43.882 42.059 0.081 0.000 1.195 155 L HN 0.783 nan 8.230 nan 0.000 0.428 156 T N 0.310 114.958 114.554 0.156 0.000 3.253 156 T HA 0.520 4.870 4.350 -0.000 0.000 0.391 156 T C -0.238 174.655 174.700 0.321 0.000 1.527 156 T CA -0.547 61.740 62.100 0.311 0.000 1.268 156 T CB 0.646 69.654 68.868 0.233 0.000 1.126 156 T HN 0.162 nan 8.240 nan 0.000 0.620 157 V N 3.368 123.412 119.914 0.216 0.000 3.096 157 V HA 0.476 4.596 4.120 -0.000 0.000 0.319 157 V C 0.948 176.954 176.094 -0.147 0.000 1.082 157 V CA -0.859 61.470 62.300 0.048 0.000 1.022 157 V CB 1.849 33.689 31.823 0.027 0.000 1.103 157 V HN 0.821 nan 8.190 nan 0.000 0.455 158 L N 1.111 122.254 121.223 -0.133 0.000 2.575 158 L HA 0.269 4.609 4.340 -0.000 0.000 0.228 158 L C 0.636 177.422 176.870 -0.140 0.000 1.075 158 L CA 0.415 55.132 54.840 -0.206 0.000 0.867 158 L CB 0.501 42.483 42.059 -0.128 0.000 1.097 158 L HN 0.844 nan 8.230 nan 0.000 0.485 159 T N -5.820 108.687 114.554 -0.079 0.000 2.900 159 T HA 0.288 4.638 4.350 -0.000 0.000 0.303 159 T C -0.009 174.675 174.700 -0.026 0.000 1.142 159 T CA -0.651 61.419 62.100 -0.049 0.000 1.007 159 T CB 2.220 71.068 68.868 -0.033 0.000 1.156 159 T HN -0.130 nan 8.240 nan 0.000 0.490 160 D N 0.901 121.293 120.400 -0.013 0.000 2.133 160 D HA -0.156 4.484 4.640 -0.000 0.000 0.192 160 D C 1.542 177.841 176.300 -0.002 0.000 1.001 160 D CA 1.802 55.803 54.000 0.002 0.000 0.844 160 D CB 0.021 40.825 40.800 0.007 0.000 0.944 160 D HN 0.659 nan 8.370 nan 0.000 0.447 161 D N 0.224 120.620 120.400 -0.006 0.000 2.158 161 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 161 D C 2.074 178.368 176.300 -0.011 0.000 0.995 161 D CA 0.891 54.886 54.000 -0.007 0.000 0.846 161 D CB -0.161 40.635 40.800 -0.006 0.000 0.941 161 D HN 0.448 nan 8.370 nan 0.000 0.456 162 Q N 0.561 120.354 119.800 -0.012 0.000 2.084 162 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 162 Q C 2.327 178.310 176.000 -0.027 0.000 0.978 162 Q CA 1.292 57.086 55.803 -0.015 0.000 0.844 162 Q CB -0.141 28.591 28.738 -0.011 0.000 0.898 162 Q HN 0.213 nan 8.270 nan 0.000 0.426 163 A N 1.914 124.724 122.820 -0.016 0.000 1.865 163 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 163 A C 1.999 179.562 177.584 -0.035 0.000 1.191 163 A CA 1.693 53.721 52.037 -0.015 0.000 0.623 163 A CB -0.411 18.598 19.000 0.014 0.000 0.826 163 A HN 0.200 nan 8.150 nan 0.000 0.444 164 K N -0.319 120.067 120.400 -0.023 0.000 2.044 164 K HA -0.153 4.166 4.320 -0.000 0.000 0.210 164 K C 2.325 178.900 176.600 -0.043 0.000 1.049 164 K CA 1.325 57.595 56.287 -0.028 0.000 0.927 164 K CB -0.419 32.071 32.500 -0.016 0.000 0.713 164 K HN 0.458 nan 8.250 nan 0.000 0.443 165 A N 1.482 124.281 122.820 -0.036 0.000 1.883 165 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 165 A C 2.062 179.608 177.584 -0.064 0.000 1.186 165 A CA 1.653 53.673 52.037 -0.028 0.000 0.624 165 A CB -0.390 18.605 19.000 -0.009 0.000 0.822 165 A HN 0.146 nan 8.150 nan 0.000 0.444 166 R N -0.508 119.907 120.500 -0.142 0.000 2.280 166 R HA 0.152 4.492 4.340 -0.000 0.000 0.207 166 R C 1.703 177.826 176.300 -0.296 0.000 1.043 166 R CA 0.986 56.874 56.100 -0.354 0.000 1.006 166 R CB -0.425 29.582 30.300 -0.487 0.000 0.885 166 R HN 0.482 nan 8.270 nan 0.000 0.467 167 A N -0.983 121.733 122.820 -0.173 0.000 2.348 167 A HA 0.414 4.734 4.320 -0.000 0.000 0.224 167 A C 1.405 178.904 177.584 -0.141 0.000 1.227 167 A CA 0.419 52.359 52.037 -0.161 0.000 0.885 167 A CB -0.109 18.834 19.000 -0.095 0.000 0.933 167 A HN 0.307 nan 8.150 nan 0.000 0.506 168 G N -1.250 107.482 108.800 -0.115 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 1.148 176.017 174.900 -0.052 0.000 0.975 168 G CA 0.715 45.765 45.100 -0.083 0.000 0.642 168 G HN 0.633 nan 8.290 nan 0.000 0.536 169 V N 0.974 120.858 119.914 -0.050 0.000 2.252 169 V HA -0.065 4.055 4.120 -0.000 0.000 0.249 169 V C 2.051 178.133 176.094 -0.021 0.000 1.056 169 V CA 1.966 64.246 62.300 -0.033 0.000 1.022 169 V CB -0.379 31.427 31.823 -0.028 0.000 0.641 169 V HN 0.547 nan 8.190 nan 0.000 0.445 170 I N 1.012 121.573 120.570 -0.016 0.000 2.752 170 I HA 0.006 4.176 4.170 -0.000 0.000 0.287 170 I C 0.626 176.741 176.117 -0.002 0.000 1.188 170 I CA -0.180 61.116 61.300 -0.007 0.000 1.427 170 I CB 0.154 38.152 38.000 -0.002 0.000 1.365 170 I HN 0.281 nan 8.210 nan 0.000 0.585 171 E N 5.527 125.727 120.200 -0.000 0.000 3.072 171 E HA -0.121 4.229 4.350 -0.000 0.000 0.241 171 E C 1.031 177.637 176.600 0.010 0.000 0.962 171 E CA 0.830 57.231 56.400 0.003 0.000 0.955 171 E CB -0.249 29.452 29.700 0.003 0.000 0.899 171 E HN 0.925 nan 8.360 nan 0.000 0.547 172 G N 3.620 112.427 108.800 0.011 0.000 2.390 172 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.299 172 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.299 172 G C 0.892 175.818 174.900 0.044 0.000 1.002 172 G CA 0.931 46.045 45.100 0.024 0.000 0.979 172 G HN 0.575 nan 8.290 nan 0.000 0.513 173 S N -0.977 114.747 115.700 0.041 0.000 2.562 173 S HA 0.259 4.729 4.470 -0.000 0.000 0.221 173 S C 0.605 175.292 174.600 0.145 0.000 0.975 173 S CA 0.921 59.160 58.200 0.065 0.000 0.918 173 S CB 0.116 63.334 63.200 0.030 0.000 0.772 173 S HN 2.226 nan 8.310 nan 0.000 0.531 174 H N 1.318 120.391 119.070 0.005 0.000 4.024 174 H HA -0.128 4.428 4.556 -0.000 0.000 0.307 174 H C -0.791 174.559 175.328 0.037 0.000 0.778 174 H CA 0.049 56.100 56.048 0.004 0.000 0.888 174 H CB -1.387 28.380 29.762 0.007 0.000 1.321 174 H HN 0.412 nan 8.280 nan 0.000 0.330 175 N N 3.643 122.022 118.700 -0.534 0.000 2.408 175 N HA 0.077 4.817 4.740 -0.000 0.000 0.257 175 N C 0.698 175.769 175.510 -0.731 0.000 1.064 175 N CA -0.124 52.643 53.050 -0.471 0.000 0.952 175 N CB 0.451 38.748 38.487 -0.317 0.000 1.093 175 N HN 0.616 nan 8.380 nan 0.000 0.490 176 H N 2.152 120.724 119.070 -0.829 0.000 2.521 176 H HA 0.059 4.615 4.556 -0.000 0.000 0.286 176 H C 1.778 176.223 175.328 -1.471 0.000 1.034 176 H CA 1.175 56.645 56.048 -0.964 0.000 1.278 176 H CB -0.147 29.160 29.762 -0.759 0.000 1.386 176 H HN 0.755 nan 8.280 nan 0.000 0.567 177 G N 0.597 108.731 108.800 -1.111 0.000 2.469 177 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.219 177 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.219 177 G C 1.556 176.202 174.900 -0.425 0.000 1.150 177 G CA 0.910 45.526 45.100 -0.807 0.000 0.763 177 G HN 0.441 nan 8.290 nan 0.000 0.561 178 E N 0.491 120.474 120.200 -0.361 0.000 2.085 178 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 178 E C 2.182 178.710 176.600 -0.119 0.000 0.994 178 E CA 1.214 57.508 56.400 -0.177 0.000 0.801 178 E CB -0.059 29.558 29.700 -0.139 0.000 0.743 178 E HN 0.343 nan 8.360 nan 0.000 0.453 179 D N -0.129 120.149 120.400 -0.204 0.000 2.104 179 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 179 D C 1.733 178.105 176.300 0.120 0.000 0.994 179 D CA 0.881 54.848 54.000 -0.055 0.000 0.830 179 D CB -0.285 40.463 40.800 -0.086 0.000 0.959 179 D HN 0.324 nan 8.370 nan 0.000 0.452 180 W N 1.372 122.683 121.300 0.020 0.000 2.358 180 W HA 0.031 4.691 4.660 -0.000 0.000 0.303 180 W C 2.598 179.121 176.519 0.008 0.000 1.208 180 W CA 0.822 58.177 57.345 0.017 0.000 1.274 180 W CB -1.587 27.879 29.460 0.010 0.000 1.138 180 W HN 0.016 nan 8.180 nan 0.000 0.515 181 G N 0.555 109.478 108.800 0.205 0.000 2.421 181 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 181 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 181 G C 1.557 176.511 174.900 0.090 0.000 1.171 181 G CA 0.915 46.087 45.100 0.120 0.000 0.775 181 G HN 0.072 nan 8.290 nan 0.000 0.543 182 L N 1.387 122.657 121.223 0.078 0.000 2.012 182 L HA -0.006 4.334 4.340 -0.000 0.000 0.210 182 L C 3.245 180.147 176.870 0.053 0.000 1.073 182 L CA 1.939 56.817 54.840 0.063 0.000 0.748 182 L CB -0.869 41.225 42.059 0.058 0.000 0.891 182 L HN 0.292 nan 8.230 nan 0.000 0.431 183 A N -1.246 121.624 122.820 0.085 0.000 1.930 183 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 183 A C 2.460 180.063 177.584 0.032 0.000 1.175 183 A CA 1.593 53.667 52.037 0.062 0.000 0.627 183 A CB -0.909 18.163 19.000 0.121 0.000 0.815 183 A HN 0.438 nan 8.150 nan 0.000 0.443 184 A N -0.389 122.468 122.820 0.061 0.000 1.908 184 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 184 A C 2.247 179.838 177.584 0.013 0.000 1.181 184 A CA 1.983 54.045 52.037 0.041 0.000 0.627 184 A CB -0.985 18.050 19.000 0.059 0.000 0.818 184 A HN 0.393 nan 8.150 nan 0.000 0.445 185 V N -0.108 119.810 119.914 0.008 0.000 2.261 185 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 185 V C 2.540 178.572 176.094 -0.103 0.000 1.047 185 V CA 2.337 64.630 62.300 -0.012 0.000 1.015 185 V CB -0.812 31.024 31.823 0.021 0.000 0.642 185 V HN 0.786 nan 8.190 nan 0.000 0.446 186 E N -0.276 119.798 120.200 -0.210 0.000 2.049 186 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 186 E C 2.297 178.714 176.600 -0.305 0.000 1.007 186 E CA 1.844 57.944 56.400 -0.499 0.000 0.809 186 E CB -0.117 29.276 29.700 -0.513 0.000 0.749 186 E HN 0.352 nan 8.360 nan 0.000 0.450 187 M N 0.078 119.589 119.600 -0.149 0.000 2.159 187 M HA -0.070 4.410 4.480 -0.000 0.000 0.263 187 M C 2.406 178.674 176.300 -0.054 0.000 1.063 187 M CA 1.512 56.772 55.300 -0.066 0.000 1.110 187 M CB -1.451 31.161 32.600 0.019 0.000 1.374 187 M HN 0.286 nan 8.290 nan 0.000 0.411 188 G N -0.087 108.690 108.800 -0.039 0.000 2.421 188 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.216 188 G HA3 -0.107 3.853 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 0.954 46.053 45.100 -0.003 0.000 0.775 188 G HN 0.340 nan 8.290 nan 0.000 0.543 189 V N 0.762 120.625 119.914 -0.086 0.000 2.287 189 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 189 V C 2.962 178.937 176.094 -0.199 0.000 1.053 189 V CA 2.238 64.478 62.300 -0.099 0.000 1.027 189 V CB -0.523 31.257 31.823 -0.070 0.000 0.646 189 V HN 0.316 nan 8.190 nan 0.000 0.447 190 R N -0.513 119.786 120.500 -0.336 0.000 2.091 190 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 190 R C 2.563 178.432 176.300 -0.719 0.000 1.136 190 R CA 1.719 57.389 56.100 -0.716 0.000 0.959 190 R CB -0.449 29.290 30.300 -0.936 0.000 0.856 190 R HN 0.411 nan 8.270 nan 0.000 0.437 191 R N 1.120 121.498 120.500 -0.203 0.000 2.096 191 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 191 R C 2.184 178.548 176.300 0.106 0.000 1.139 191 R CA 1.725 57.936 56.100 0.184 0.000 0.952 191 R CB -0.082 30.323 30.300 0.174 0.000 0.854 191 R HN 0.177 nan 8.270 nan 0.000 0.436 192 R N 0.227 120.729 120.500 0.004 0.000 2.080 192 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 192 R C 2.040 178.340 176.300 -0.000 0.000 1.137 192 R CA 1.976 58.085 56.100 0.015 0.000 0.943 192 R CB -0.357 29.939 30.300 -0.007 0.000 0.846 192 R HN 0.355 nan 8.270 nan 0.000 0.431 193 D N -0.458 119.882 120.400 -0.101 0.000 2.104 193 D HA -0.208 4.432 4.640 -0.000 0.000 0.194 193 D C 1.815 178.122 176.300 0.011 0.000 0.994 193 D CA 0.956 54.894 54.000 -0.103 0.000 0.830 193 D CB -0.237 40.421 40.800 -0.236 0.000 0.959 193 D HN 0.303 nan 8.370 nan 0.000 0.452 194 W N 1.402 122.709 121.300 0.013 0.000 2.338 194 W HA -0.019 4.641 4.660 -0.000 0.000 0.304 194 W C 2.583 179.108 176.519 0.010 0.000 1.212 194 W CA 0.792 58.142 57.345 0.009 0.000 1.264 194 W CB -1.160 28.302 29.460 0.003 0.000 1.142 194 W HN -0.034 nan 8.180 nan 0.000 0.512 195 A N 0.246 123.215 122.820 0.248 0.000 2.076 195 A HA 0.044 4.364 4.320 -0.000 0.000 0.220 195 A C 2.065 179.712 177.584 0.104 0.000 1.160 195 A CA 2.054 54.181 52.037 0.149 0.000 0.653 195 A CB -0.775 18.297 19.000 0.121 0.000 0.801 195 A HN 0.120 nan 8.150 nan 0.000 0.455 196 A N -1.844 121.032 122.820 0.094 0.000 2.307 196 A HA 0.439 4.759 4.320 -0.000 0.000 0.218 196 A C 1.712 179.337 177.584 0.069 0.000 1.228 196 A CA 1.031 53.105 52.037 0.063 0.000 0.857 196 A CB -0.907 18.116 19.000 0.039 0.000 0.897 196 A HN 1.808 nan 8.150 nan 0.000 0.495 197 G N -0.126 108.734 108.800 0.101 0.000 2.155 197 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 197 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 197 G C 0.154 175.113 174.900 0.097 0.000 0.983 197 G CA 0.625 45.783 45.100 0.096 0.000 0.676 197 G HN 0.600 nan 8.290 nan 0.000 0.528 198 K N 1.019 121.478 120.400 0.099 0.000 2.249 198 K HA 0.544 4.864 4.320 -0.000 0.000 0.280 198 K C 0.783 177.455 176.600 0.119 0.000 1.033 198 K CA 0.480 56.812 56.287 0.074 0.000 0.946 198 K CB 1.038 33.553 32.500 0.024 0.000 1.005 198 K HN 0.416 nan 8.250 nan 0.000 0.469 199 T N 0.000 114.611 114.554 0.095 0.000 3.816 199 T HA 0.000 4.350 4.350 -0.000 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