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 1phn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTPITEAIA AADNQGRFLS NTELQAVNGR YQRAAASLEA ARSLTSNAER DATA SEQUENCE LINGAAQAVY SKFPYTSQMP GPQYASSAVG KAKCARDIGY YLRMVTYCLV DATA SEQUENCE VGGTGPMDEY LIAGLEEINR TFDLSPSWYV EALNYIKANH XXGLSGQAAN DATA SEQUENCE XXXXXXXXXX EANTYIDYAI NALS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.247 176.300 -0.088 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.099 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 K N 2.680 123.021 120.400 -0.099 0.000 2.258 2 K HA 0.576 4.895 4.320 -0.002 0.000 0.284 2 K C -0.935 175.615 176.600 -0.084 0.000 1.051 2 K CA 0.240 56.479 56.287 -0.080 0.000 0.923 2 K CB 0.922 33.379 32.500 -0.072 0.000 1.046 2 K HN 0.736 nan 8.250 nan 0.000 0.474 3 T N 0.939 115.452 114.554 -0.068 0.000 2.816 3 T HA 0.348 4.697 4.350 -0.002 0.000 0.299 3 T C -2.398 172.268 174.700 -0.056 0.000 1.230 3 T CA -1.671 60.391 62.100 -0.064 0.000 1.007 3 T CB 1.643 70.475 68.868 -0.060 0.000 1.289 3 T HN 0.257 nan 8.240 nan 0.000 0.508 4 P HA 0.079 nan 4.420 nan 0.000 0.218 4 P C 1.467 178.723 177.300 -0.073 0.000 1.148 4 P CA 0.827 63.891 63.100 -0.061 0.000 0.822 4 P CB -0.025 31.634 31.700 -0.069 0.000 0.784 5 I N -0.917 119.607 120.570 -0.077 0.000 2.277 5 I HA -0.167 4.002 4.170 -0.002 0.000 0.243 5 I C 2.331 178.416 176.117 -0.053 0.000 1.094 5 I CA 1.972 63.227 61.300 -0.075 0.000 1.393 5 I CB -1.235 36.724 38.000 -0.069 0.000 1.078 5 I HN 0.072 nan 8.210 nan 0.000 0.417 6 T N -1.763 112.763 114.554 -0.047 0.000 2.915 6 T HA -0.128 4.220 4.350 -0.002 0.000 0.269 6 T C 1.572 176.248 174.700 -0.040 0.000 1.071 6 T CA 1.073 63.148 62.100 -0.041 0.000 1.132 6 T CB -0.375 68.467 68.868 -0.043 0.000 0.878 6 T HN 0.381 nan 8.240 nan 0.000 0.479 7 E N 1.474 121.649 120.200 -0.042 0.000 2.072 7 E HA 0.037 4.385 4.350 -0.002 0.000 0.191 7 E C 2.690 179.270 176.600 -0.033 0.000 0.985 7 E CA 0.924 57.302 56.400 -0.036 0.000 0.801 7 E CB -0.350 29.329 29.700 -0.036 0.000 0.750 7 E HN 0.690 nan 8.360 nan 0.000 0.452 8 A N 1.424 124.221 122.820 -0.038 0.000 1.908 8 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 8 A C 2.177 179.744 177.584 -0.027 0.000 1.181 8 A CA 1.121 53.138 52.037 -0.033 0.000 0.627 8 A CB -0.589 18.385 19.000 -0.043 0.000 0.818 8 A HN 0.132 nan 8.150 nan 0.000 0.445 9 I N -0.402 120.150 120.570 -0.030 0.000 2.202 9 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 9 I C 2.993 179.091 176.117 -0.032 0.000 1.091 9 I CA 0.989 62.271 61.300 -0.030 0.000 1.368 9 I CB -0.385 37.596 38.000 -0.032 0.000 1.058 9 I HN 0.362 nan 8.210 nan 0.000 0.410 10 A N 0.861 123.663 122.820 -0.031 0.000 1.908 10 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 10 A C 2.545 180.113 177.584 -0.025 0.000 1.181 10 A CA 2.029 54.049 52.037 -0.029 0.000 0.627 10 A CB -0.853 18.130 19.000 -0.028 0.000 0.818 10 A HN 0.448 nan 8.150 nan 0.000 0.445 11 A N -0.184 122.623 122.820 -0.022 0.000 1.877 11 A HA 0.139 4.458 4.320 -0.002 0.000 0.216 11 A C 2.544 180.120 177.584 -0.015 0.000 1.186 11 A CA 2.297 54.324 52.037 -0.016 0.000 0.620 11 A CB -1.118 17.873 19.000 -0.014 0.000 0.822 11 A HN 1.080 nan 8.150 nan 0.000 0.443 12 A N -0.257 122.554 122.820 -0.016 0.000 1.858 12 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 12 A C 1.921 179.486 177.584 -0.032 0.000 1.190 12 A CA 2.146 54.175 52.037 -0.014 0.000 0.617 12 A CB -0.767 18.227 19.000 -0.010 0.000 0.827 12 A HN 0.475 nan 8.150 nan 0.000 0.443 13 D N -0.308 120.065 120.400 -0.044 0.000 2.149 13 D HA -0.181 4.458 4.640 -0.002 0.000 0.198 13 D C 1.724 177.999 176.300 -0.041 0.000 0.990 13 D CA 1.503 55.470 54.000 -0.055 0.000 0.839 13 D CB -0.385 40.383 40.800 -0.054 0.000 0.948 13 D HN 0.542 nan 8.370 nan 0.000 0.460 14 N N -0.379 118.304 118.700 -0.029 0.000 2.309 14 N HA -0.108 4.631 4.740 -0.002 0.000 0.182 14 N C 1.294 176.793 175.510 -0.018 0.000 1.018 14 N CA 0.944 53.980 53.050 -0.022 0.000 0.876 14 N CB 0.084 38.560 38.487 -0.017 0.000 0.972 14 N HN 0.177 nan 8.380 nan 0.000 0.434 15 Q N -1.075 118.715 119.800 -0.016 0.000 2.280 15 Q HA 0.245 4.584 4.340 -0.002 0.000 0.201 15 Q C 0.468 176.462 176.000 -0.010 0.000 0.890 15 Q CA 0.235 56.033 55.803 -0.008 0.000 0.947 15 Q CB 0.624 29.362 28.738 0.000 0.000 1.081 15 Q HN 0.416 nan 8.270 nan 0.000 0.502 16 G N 2.430 111.215 108.800 -0.026 0.000 2.283 16 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.280 16 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.280 16 G C -0.026 174.850 174.900 -0.039 0.000 1.029 16 G CA 0.905 45.981 45.100 -0.039 0.000 0.840 16 G HN 0.428 nan 8.290 nan 0.000 0.505 17 R N -1.995 118.487 120.500 -0.031 0.000 2.912 17 R HA 0.823 5.162 4.340 -0.002 0.000 0.262 17 R C -0.209 176.084 176.300 -0.013 0.000 1.057 17 R CA -1.254 54.859 56.100 0.022 0.000 0.981 17 R CB 0.938 31.285 30.300 0.079 0.000 1.201 17 R HN -0.020 nan 8.270 nan 0.000 0.484 18 F N 0.631 120.579 119.950 -0.004 0.000 2.435 18 F HA 0.240 4.766 4.527 -0.001 0.000 0.316 18 F C 0.934 176.731 175.800 -0.006 0.000 1.220 18 F CA -0.411 57.586 58.000 -0.004 0.000 1.241 18 F CB 0.384 39.383 39.000 -0.003 0.000 1.234 18 F HN 0.183 nan 8.300 nan 0.000 0.569 19 L N 1.499 122.840 121.223 0.197 0.000 2.456 19 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 19 L C 0.466 177.396 176.870 0.100 0.000 1.189 19 L CA -0.106 54.796 54.840 0.104 0.000 0.846 19 L CB 0.392 42.499 42.059 0.079 0.000 1.111 19 L HN 0.760 nan 8.230 nan 0.000 0.475 20 S N 0.827 116.562 115.700 0.058 0.000 2.766 20 S HA 0.264 4.733 4.470 -0.002 0.000 0.307 20 S C 0.590 175.205 174.600 0.024 0.000 1.121 20 S CA -0.797 57.427 58.200 0.040 0.000 0.980 20 S CB 1.365 64.584 63.200 0.032 0.000 1.159 20 S HN 0.578 nan 8.310 nan 0.000 0.546 21 N N 0.461 119.171 118.700 0.015 0.000 2.289 21 N HA -0.050 4.689 4.740 -0.002 0.000 0.184 21 N C 1.495 177.008 175.510 0.005 0.000 1.016 21 N CA 1.658 54.714 53.050 0.010 0.000 0.872 21 N CB -0.733 37.758 38.487 0.006 0.000 0.973 21 N HN 0.707 nan 8.380 nan 0.000 0.433 22 T N -0.001 114.556 114.554 0.005 0.000 2.746 22 T HA -0.091 4.257 4.350 -0.002 0.000 0.267 22 T C 1.461 176.157 174.700 -0.007 0.000 1.039 22 T CA 1.277 63.376 62.100 -0.001 0.000 1.142 22 T CB -0.171 68.698 68.868 0.001 0.000 0.866 22 T HN 0.308 nan 8.240 nan 0.000 0.444 23 E N 0.679 120.876 120.200 -0.004 0.000 2.107 23 E HA 0.095 4.444 4.350 -0.002 0.000 0.191 23 E C 2.150 178.735 176.600 -0.024 0.000 0.982 23 E CA 0.488 56.879 56.400 -0.014 0.000 0.809 23 E CB -0.244 29.452 29.700 -0.006 0.000 0.756 23 E HN 0.381 nan 8.360 nan 0.000 0.459 24 L N 0.413 121.630 121.223 -0.009 0.000 2.093 24 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 24 L C 2.280 179.137 176.870 -0.021 0.000 1.085 24 L CA 1.227 56.061 54.840 -0.010 0.000 0.755 24 L CB -0.411 41.656 42.059 0.013 0.000 0.904 24 L HN 0.203 nan 8.230 nan 0.000 0.435 25 Q N -0.164 119.628 119.800 -0.014 0.000 2.119 25 Q HA -0.139 4.200 4.340 -0.002 0.000 0.201 25 Q C 2.437 178.416 176.000 -0.035 0.000 0.972 25 Q CA 1.456 57.251 55.803 -0.014 0.000 0.847 25 Q CB -0.174 28.560 28.738 -0.006 0.000 0.903 25 Q HN 0.533 nan 8.270 nan 0.000 0.433 26 A N 0.179 122.972 122.820 -0.045 0.000 1.930 26 A HA -0.124 4.195 4.320 -0.002 0.000 0.217 26 A C 2.264 179.780 177.584 -0.113 0.000 1.175 26 A CA 1.195 53.195 52.037 -0.062 0.000 0.627 26 A CB -0.499 18.469 19.000 -0.053 0.000 0.815 26 A HN 0.210 nan 8.150 nan 0.000 0.443 27 V N 0.853 120.673 119.914 -0.157 0.000 2.379 27 V HA -0.221 3.898 4.120 -0.002 0.000 0.245 27 V C 2.425 178.269 176.094 -0.416 0.000 1.044 27 V CA 2.145 64.248 62.300 -0.328 0.000 1.036 27 V CB -1.072 30.553 31.823 -0.329 0.000 0.664 27 V HN 0.788 nan 8.190 nan 0.000 0.453 28 N N 1.328 119.925 118.700 -0.172 0.000 2.149 28 N HA -0.138 4.600 4.740 -0.002 0.000 0.188 28 N C 1.833 177.340 175.510 -0.006 0.000 1.019 28 N CA 1.920 54.964 53.050 -0.009 0.000 0.857 28 N CB -0.572 37.941 38.487 0.043 0.000 0.997 28 N HN 0.373 nan 8.380 nan 0.000 0.426 29 G N 0.061 108.834 108.800 -0.044 0.000 2.422 29 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 29 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 29 G C 1.727 176.617 174.900 -0.018 0.000 1.146 29 G CA 0.997 46.086 45.100 -0.019 0.000 0.769 29 G HN 0.380 nan 8.290 nan 0.000 0.547 30 R N -0.242 120.210 120.500 -0.081 0.000 2.075 30 R HA -0.039 4.300 4.340 -0.002 0.000 0.232 30 R C 2.203 178.530 176.300 0.045 0.000 1.126 30 R CA 1.113 57.178 56.100 -0.059 0.000 0.963 30 R CB -1.053 29.162 30.300 -0.142 0.000 0.858 30 R HN 0.372 nan 8.270 nan 0.000 0.435 31 Y N 1.170 121.475 120.300 0.009 0.000 2.165 31 Y HA -0.141 4.408 4.550 -0.001 0.000 0.286 31 Y C 2.291 178.196 175.900 0.009 0.000 1.155 31 Y CA 1.283 59.388 58.100 0.008 0.000 1.164 31 Y CB -0.532 37.931 38.460 0.006 0.000 0.978 31 Y HN 0.177 nan 8.280 nan 0.000 0.513 32 Q N -0.393 119.509 119.800 0.171 0.000 2.167 32 Q HA -0.172 4.167 4.340 -0.002 0.000 0.202 32 Q C 2.312 178.354 176.000 0.071 0.000 0.970 32 Q CA 1.198 57.059 55.803 0.097 0.000 0.855 32 Q CB -0.288 28.491 28.738 0.068 0.000 0.911 32 Q HN 0.307 nan 8.270 nan 0.000 0.438 33 R N 0.847 121.387 120.500 0.068 0.000 2.200 33 R HA 0.092 4.430 4.340 -0.002 0.000 0.208 33 R C 1.927 178.265 176.300 0.064 0.000 1.033 33 R CA 0.956 57.088 56.100 0.054 0.000 1.000 33 R CB -0.439 29.888 30.300 0.044 0.000 0.906 33 R HN 0.198 nan 8.270 nan 0.000 0.462 34 A N 0.424 123.294 122.820 0.084 0.000 1.978 34 A HA -0.135 4.183 4.320 -0.002 0.000 0.220 34 A C 2.302 179.921 177.584 0.058 0.000 1.170 34 A CA 1.715 53.801 52.037 0.082 0.000 0.636 34 A CB -0.910 18.157 19.000 0.113 0.000 0.810 34 A HN 0.449 nan 8.150 nan 0.000 0.448 35 A N -0.172 122.677 122.820 0.048 0.000 1.908 35 A HA 0.119 4.438 4.320 -0.002 0.000 0.218 35 A C 2.498 180.100 177.584 0.029 0.000 1.181 35 A CA 2.191 54.247 52.037 0.032 0.000 0.627 35 A CB -0.965 18.049 19.000 0.025 0.000 0.818 35 A HN 1.085 nan 8.150 nan 0.000 0.445 36 A N -0.737 122.101 122.820 0.031 0.000 1.929 36 A HA 0.018 4.337 4.320 -0.002 0.000 0.216 36 A C 2.414 180.018 177.584 0.033 0.000 1.176 36 A CA 1.832 53.885 52.037 0.025 0.000 0.628 36 A CB -0.723 18.291 19.000 0.023 0.000 0.816 36 A HN 0.458 nan 8.150 nan 0.000 0.444 37 S N 0.168 115.900 115.700 0.052 0.000 2.356 37 S HA -0.085 4.384 4.470 -0.002 0.000 0.223 37 S C 1.785 176.415 174.600 0.049 0.000 1.032 37 S CA 1.474 59.715 58.200 0.069 0.000 1.005 37 S CB -0.435 62.817 63.200 0.088 0.000 0.867 37 S HN 0.506 nan 8.310 nan 0.000 0.449 38 L N 1.168 122.415 121.223 0.040 0.000 2.156 38 L HA -0.036 4.302 4.340 -0.002 0.000 0.208 38 L C 2.706 179.590 176.870 0.023 0.000 1.095 38 L CA 1.037 55.896 54.840 0.032 0.000 0.770 38 L CB -0.430 41.647 42.059 0.031 0.000 0.914 38 L HN 0.399 nan 8.230 nan 0.000 0.439 39 E N 0.742 120.952 120.200 0.017 0.000 2.051 39 E HA -0.242 4.107 4.350 -0.002 0.000 0.192 39 E C 2.227 178.826 176.600 -0.002 0.000 0.991 39 E CA 1.245 57.650 56.400 0.007 0.000 0.799 39 E CB 0.050 29.753 29.700 0.004 0.000 0.748 39 E HN 0.440 nan 8.360 nan 0.000 0.449 40 A N 1.322 124.138 122.820 -0.006 0.000 1.877 40 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 40 A C 2.420 179.999 177.584 -0.007 0.000 1.186 40 A CA 1.856 53.876 52.037 -0.029 0.000 0.620 40 A CB -0.812 18.172 19.000 -0.027 0.000 0.822 40 A HN 0.420 nan 8.150 nan 0.000 0.443 41 A N -0.453 122.377 122.820 0.017 0.000 1.902 41 A HA -0.180 4.138 4.320 -0.002 0.000 0.217 41 A C 2.259 179.858 177.584 0.025 0.000 1.181 41 A CA 1.803 53.855 52.037 0.026 0.000 0.623 41 A CB -0.489 18.534 19.000 0.038 0.000 0.818 41 A HN 0.552 nan 8.150 nan 0.000 0.443 42 R N -0.701 119.812 120.500 0.021 0.000 2.073 42 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 42 R C 2.575 178.886 176.300 0.019 0.000 1.134 42 R CA 1.673 57.786 56.100 0.022 0.000 0.952 42 R CB -0.356 29.955 30.300 0.018 0.000 0.850 42 R HN 0.511 nan 8.270 nan 0.000 0.433 43 S N 0.340 116.047 115.700 0.011 0.000 2.356 43 S HA -0.096 4.373 4.470 -0.002 0.000 0.223 43 S C 1.963 176.578 174.600 0.024 0.000 1.032 43 S CA 1.230 59.437 58.200 0.012 0.000 1.005 43 S CB -0.220 62.977 63.200 -0.005 0.000 0.867 43 S HN 0.337 nan 8.310 nan 0.000 0.449 44 L N 0.690 121.925 121.223 0.021 0.000 2.083 44 L HA -0.108 4.231 4.340 -0.002 0.000 0.209 44 L C 2.775 179.670 176.870 0.042 0.000 1.083 44 L CA 1.610 56.475 54.840 0.042 0.000 0.752 44 L CB -1.103 40.980 42.059 0.041 0.000 0.899 44 L HN 0.348 nan 8.230 nan 0.000 0.433 45 T N -0.796 113.778 114.554 0.033 0.000 2.737 45 T HA -0.170 4.179 4.350 -0.002 0.000 0.265 45 T C 2.112 176.833 174.700 0.034 0.000 1.038 45 T CA 1.688 63.808 62.100 0.032 0.000 1.144 45 T CB -0.268 68.620 68.868 0.034 0.000 0.866 45 T HN 0.539 nan 8.240 nan 0.000 0.434 46 S N 1.957 117.676 115.700 0.032 0.000 2.419 46 S HA -0.051 4.418 4.470 -0.002 0.000 0.233 46 S C 1.575 176.195 174.600 0.034 0.000 1.016 46 S CA 0.775 58.993 58.200 0.030 0.000 0.974 46 S CB -0.312 62.904 63.200 0.026 0.000 0.786 46 S HN 0.351 nan 8.310 nan 0.000 0.492 47 N N 1.217 119.942 118.700 0.042 0.000 2.235 47 N HA 0.417 5.156 4.740 -0.002 0.000 0.209 47 N C 1.460 177.004 175.510 0.057 0.000 1.122 47 N CA 0.647 53.727 53.050 0.050 0.000 0.845 47 N CB 0.329 38.852 38.487 0.060 0.000 1.004 47 N HN 0.535 nan 8.380 nan 0.000 0.499 48 A N 1.514 124.363 122.820 0.050 0.000 1.859 48 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 48 A C 2.071 179.683 177.584 0.047 0.000 1.198 48 A CA 1.284 53.352 52.037 0.051 0.000 0.629 48 A CB -0.261 18.762 19.000 0.040 0.000 0.830 48 A HN 0.109 nan 8.150 nan 0.000 0.446 49 E N -0.669 119.553 120.200 0.036 0.000 2.085 49 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 49 E C 2.203 178.821 176.600 0.030 0.000 0.994 49 E CA 1.248 57.664 56.400 0.027 0.000 0.801 49 E CB -0.375 29.338 29.700 0.021 0.000 0.743 49 E HN 0.660 nan 8.360 nan 0.000 0.453 50 R N 0.505 121.031 120.500 0.044 0.000 2.081 50 R HA -0.082 4.256 4.340 -0.002 0.000 0.235 50 R C 2.565 178.920 176.300 0.091 0.000 1.131 50 R CA 0.952 57.087 56.100 0.057 0.000 0.960 50 R CB -0.233 30.104 30.300 0.063 0.000 0.856 50 R HN 0.143 nan 8.270 nan 0.000 0.436 51 L N 0.354 121.645 121.223 0.114 0.000 2.093 51 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 51 L C 2.441 179.380 176.870 0.115 0.000 1.085 51 L CA 1.039 55.990 54.840 0.185 0.000 0.755 51 L CB -0.295 41.861 42.059 0.163 0.000 0.904 51 L HN 0.234 nan 8.230 nan 0.000 0.435 52 I N -0.097 120.502 120.570 0.048 0.000 2.202 52 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 52 I C 2.201 178.268 176.117 -0.084 0.000 1.091 52 I CA 1.100 62.395 61.300 -0.007 0.000 1.368 52 I CB -0.395 37.606 38.000 0.002 0.000 1.058 52 I HN 0.320 nan 8.210 nan 0.000 0.410 53 N N 1.184 119.844 118.700 -0.066 0.000 2.120 53 N HA -0.116 4.623 4.740 -0.002 0.000 0.188 53 N C 1.893 177.284 175.510 -0.197 0.000 1.024 53 N CA 1.637 54.628 53.050 -0.099 0.000 0.852 53 N CB -0.793 37.666 38.487 -0.046 0.000 1.003 53 N HN 0.406 nan 8.380 nan 0.000 0.424 54 G N 0.292 108.966 108.800 -0.210 0.000 2.408 54 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.217 54 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.217 54 G C 1.616 175.840 174.900 -1.127 0.000 1.150 54 G CA 0.995 45.812 45.100 -0.472 0.000 0.776 54 G HN 0.443 nan 8.290 nan 0.000 0.542 55 A N 1.131 123.447 122.820 -0.840 0.000 1.898 55 A HA 0.353 4.672 4.320 -0.002 0.000 0.216 55 A C 2.790 180.043 177.584 -0.552 0.000 1.181 55 A CA 2.022 53.641 52.037 -0.696 0.000 0.620 55 A CB -0.690 18.200 19.000 -0.182 0.000 0.819 55 A HN 0.681 nan 8.150 nan 0.000 0.442 56 A N -0.926 121.599 122.820 -0.492 0.000 1.902 56 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 56 A C 2.152 179.165 177.584 -0.951 0.000 1.181 56 A CA 2.085 53.715 52.037 -0.679 0.000 0.623 56 A CB -0.511 18.208 19.000 -0.468 0.000 0.818 56 A HN 0.498 nan 8.150 nan 0.000 0.443 57 Q N -0.037 119.416 119.800 -0.578 0.000 2.124 57 Q HA -0.029 4.310 4.340 -0.002 0.000 0.202 57 Q C 1.997 177.786 176.000 -0.351 0.000 0.977 57 Q CA 2.028 57.612 55.803 -0.366 0.000 0.850 57 Q CB -0.656 27.960 28.738 -0.203 0.000 0.901 57 Q HN 0.563 nan 8.270 nan 0.000 0.429 58 A N -0.776 121.780 122.820 -0.439 0.000 1.972 58 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 58 A C 2.220 179.668 177.584 -0.226 0.000 1.169 58 A CA 1.556 53.422 52.037 -0.286 0.000 0.635 58 A CB -0.623 18.213 19.000 -0.274 0.000 0.810 58 A HN 0.264 nan 8.150 nan 0.000 0.446 59 V N -1.228 118.489 119.914 -0.327 0.000 2.323 59 V HA -0.225 3.893 4.120 -0.002 0.000 0.244 59 V C 2.378 178.405 176.094 -0.112 0.000 1.041 59 V CA 1.702 63.885 62.300 -0.195 0.000 1.025 59 V CB -1.091 30.522 31.823 -0.351 0.000 0.656 59 V HN 0.636 nan 8.190 nan 0.000 0.451 60 Y N 0.846 121.047 120.300 -0.166 0.000 2.274 60 Y HA -0.140 4.409 4.550 -0.002 0.000 0.290 60 Y C 2.829 178.640 175.900 -0.148 0.000 1.145 60 Y CA 1.020 59.010 58.100 -0.183 0.000 1.203 60 Y CB -1.247 37.106 38.460 -0.178 0.000 0.984 60 Y HN 0.207 nan 8.280 nan 0.000 0.533 61 S N -0.409 115.284 115.700 -0.011 0.000 2.387 61 S HA -0.129 4.340 4.470 -0.002 0.000 0.226 61 S C 2.019 176.551 174.600 -0.113 0.000 1.026 61 S CA 1.316 59.485 58.200 -0.052 0.000 0.972 61 S CB -0.106 63.057 63.200 -0.063 0.000 0.814 61 S HN 0.262 nan 8.310 nan 0.000 0.477 62 K N 1.208 121.489 120.400 -0.197 0.000 2.103 62 K HA 0.063 4.381 4.320 -0.002 0.000 0.204 62 K C -0.360 175.898 176.600 -0.569 0.000 1.052 62 K CA 1.051 57.085 56.287 -0.422 0.000 0.945 62 K CB -0.183 31.969 32.500 -0.581 0.000 0.722 62 K HN 0.268 nan 8.250 nan 0.000 0.443 63 F N 0.775 120.689 119.950 -0.060 0.000 2.371 63 F HA 0.362 4.888 4.527 -0.002 0.000 0.343 63 F C -1.996 173.640 175.800 -0.273 0.000 1.150 63 F CA -2.634 55.285 58.000 -0.135 0.000 1.220 63 F CB 1.541 40.372 39.000 -0.281 0.000 1.475 63 F HN -0.015 nan 8.300 nan 0.000 0.521 64 P HA -0.254 nan 4.420 nan 0.000 0.216 64 P C 1.666 178.922 177.300 -0.073 0.000 1.150 64 P CA 1.625 64.709 63.100 -0.026 0.000 0.843 64 P CB -0.211 31.503 31.700 0.023 0.000 0.787 65 Y N -0.467 119.840 120.300 0.012 0.000 2.384 65 Y HA -0.200 4.349 4.550 -0.002 0.000 0.289 65 Y C 1.966 177.759 175.900 -0.178 0.000 1.152 65 Y CA 1.538 59.593 58.100 -0.075 0.000 1.258 65 Y CB -2.479 35.960 38.460 -0.035 0.000 0.979 65 Y HN -0.011 nan 8.280 nan 0.000 0.549 66 T N -2.029 112.104 114.554 -0.702 0.000 2.962 66 T HA -0.128 4.221 4.350 -0.002 0.000 0.270 66 T C 1.590 176.078 174.700 -0.353 0.000 1.088 66 T CA 1.031 62.802 62.100 -0.549 0.000 1.127 66 T CB -0.744 67.659 68.868 -0.774 0.000 0.883 66 T HN 0.562 nan 8.240 nan 0.000 0.493 67 S N -0.287 115.212 115.700 -0.335 0.000 2.540 67 S HA 0.250 4.719 4.470 -0.002 0.000 0.218 67 S C 1.711 176.178 174.600 -0.221 0.000 0.977 67 S CA -0.565 57.430 58.200 -0.343 0.000 0.918 67 S CB 0.022 62.956 63.200 -0.444 0.000 0.806 67 S HN 0.619 nan 8.310 nan 0.000 0.496 68 Q N 0.366 120.056 119.800 -0.184 0.000 2.481 68 Q HA 0.391 4.730 4.340 -0.002 0.000 0.219 68 Q C 0.172 176.089 176.000 -0.138 0.000 0.920 68 Q CA 0.133 55.858 55.803 -0.129 0.000 0.915 68 Q CB 0.023 28.711 28.738 -0.084 0.000 1.057 68 Q HN 0.466 nan 8.270 nan 0.000 0.581 69 M N 3.926 123.388 119.600 -0.231 0.000 2.238 69 M HA 0.121 4.600 4.480 -0.002 0.000 0.350 69 M C -2.197 174.010 176.300 -0.156 0.000 1.321 69 M CA -1.355 53.770 55.300 -0.290 0.000 1.097 69 M CB 0.263 32.483 32.600 -0.632 0.000 1.713 69 M HN -0.067 nan 8.290 nan 0.000 0.455 70 P HA 0.417 nan 4.420 nan 0.000 0.275 70 P C -0.281 177.171 177.300 0.254 0.000 1.228 70 P CA 0.010 63.168 63.100 0.096 0.000 0.786 70 P CB 1.138 32.872 31.700 0.056 0.000 0.927 71 G N 3.113 112.072 108.800 0.265 0.000 2.318 71 G HA2 0.093 4.052 3.960 -0.002 0.000 0.302 71 G HA3 0.093 4.052 3.960 -0.002 0.000 0.302 71 G C -2.550 172.452 174.900 0.169 0.000 1.633 71 G CA -0.756 44.500 45.100 0.261 0.000 0.965 71 G HN 0.232 nan 8.290 nan 0.000 0.698 72 P HA -0.123 nan 4.420 nan 0.000 0.222 72 P C 1.526 178.838 177.300 0.020 0.000 1.147 72 P CA 1.361 64.497 63.100 0.060 0.000 0.790 72 P CB 0.224 31.969 31.700 0.075 0.000 0.780 73 Q N -0.983 118.762 119.800 -0.092 0.000 2.435 73 Q HA -0.067 4.272 4.340 -0.002 0.000 0.207 73 Q C 0.029 175.896 176.000 -0.221 0.000 0.956 73 Q CA 0.635 56.354 55.803 -0.140 0.000 0.917 73 Q CB -0.667 27.945 28.738 -0.211 0.000 0.997 73 Q HN 0.257 nan 8.270 nan 0.000 0.497 74 Y N 0.137 120.487 120.300 0.083 0.000 2.519 74 Y HA 0.546 5.095 4.550 -0.002 0.000 0.324 74 Y C 0.816 176.641 175.900 -0.124 0.000 1.214 74 Y CA -0.936 57.127 58.100 -0.061 0.000 1.260 74 Y CB 1.110 39.550 38.460 -0.033 0.000 1.311 74 Y HN 0.010 nan 8.280 nan 0.000 0.505 75 A N -0.014 122.775 122.820 -0.052 0.000 2.797 75 A HA 0.218 4.537 4.320 -0.002 0.000 0.287 75 A C 0.868 178.318 177.584 -0.225 0.000 1.369 75 A CA 0.262 52.199 52.037 -0.168 0.000 0.968 75 A CB -1.211 17.628 19.000 -0.267 0.000 1.069 75 A HN 0.664 nan 8.150 nan 0.000 0.571 76 S N -0.574 115.069 115.700 -0.097 0.000 2.575 76 S HA 0.165 4.634 4.470 -0.002 0.000 0.215 76 S C 0.821 175.374 174.600 -0.078 0.000 0.966 76 S CA 0.338 58.474 58.200 -0.108 0.000 0.911 76 S CB -0.380 62.787 63.200 -0.056 0.000 0.780 76 S HN 0.813 nan 8.310 nan 0.000 0.514 77 S N -0.203 115.462 115.700 -0.059 0.000 2.677 77 S HA 0.857 5.326 4.470 -0.002 0.000 0.304 77 S C 1.031 175.598 174.600 -0.055 0.000 1.108 77 S CA -0.408 57.767 58.200 -0.042 0.000 0.944 77 S CB 1.312 64.507 63.200 -0.009 0.000 1.127 77 S HN 0.246 nan 8.310 nan 0.000 0.511 78 A N 0.795 123.590 122.820 -0.042 0.000 1.902 78 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 78 A C 2.173 179.738 177.584 -0.030 0.000 1.181 78 A CA 1.709 53.722 52.037 -0.040 0.000 0.623 78 A CB -1.315 17.668 19.000 -0.029 0.000 0.818 78 A HN 1.366 nan 8.150 nan 0.000 0.443 79 V N 0.195 120.097 119.914 -0.020 0.000 2.407 79 V HA -0.094 4.024 4.120 -0.002 0.000 0.248 79 V C 2.275 178.359 176.094 -0.016 0.000 1.055 79 V CA 2.603 64.895 62.300 -0.013 0.000 1.049 79 V CB -0.965 30.856 31.823 -0.004 0.000 0.662 79 V HN 0.503 nan 8.190 nan 0.000 0.455 80 G N -0.464 108.325 108.800 -0.019 0.000 2.421 80 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 80 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 80 G C 1.653 176.536 174.900 -0.028 0.000 1.171 80 G CA 0.933 46.021 45.100 -0.020 0.000 0.775 80 G HN 0.531 nan 8.290 nan 0.000 0.543 81 K N 0.499 120.869 120.400 -0.051 0.000 2.097 81 K HA 0.062 4.381 4.320 -0.002 0.000 0.206 81 K C 2.911 179.518 176.600 0.011 0.000 1.049 81 K CA 0.933 57.206 56.287 -0.022 0.000 0.933 81 K CB -0.176 32.278 32.500 -0.077 0.000 0.717 81 K HN 0.272 nan 8.250 nan 0.000 0.442 82 A N 1.536 124.348 122.820 -0.013 0.000 1.898 82 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 82 A C 1.888 179.451 177.584 -0.034 0.000 1.181 82 A CA 1.438 53.463 52.037 -0.020 0.000 0.620 82 A CB -0.214 18.772 19.000 -0.022 0.000 0.819 82 A HN 0.153 nan 8.150 nan 0.000 0.442 83 K N -1.127 119.256 120.400 -0.029 0.000 2.155 83 K HA -0.098 4.220 4.320 -0.002 0.000 0.203 83 K C 2.100 178.685 176.600 -0.025 0.000 1.052 83 K CA 1.054 57.317 56.287 -0.040 0.000 0.948 83 K CB -0.397 32.089 32.500 -0.023 0.000 0.728 83 K HN 0.587 nan 8.250 nan 0.000 0.448 84 C N 0.516 119.819 119.300 0.005 0.000 2.453 84 C HA -0.022 4.437 4.460 -0.002 0.000 0.277 84 C C 2.783 177.761 174.990 -0.020 0.000 1.262 84 C CA 1.246 60.273 59.018 0.015 0.000 1.718 84 C CB -0.769 26.994 27.740 0.038 0.000 2.031 84 C HN 0.535 nan 8.230 nan 0.000 0.480 85 A N 0.508 123.310 122.820 -0.030 0.000 1.933 85 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 85 A C 2.403 179.933 177.584 -0.090 0.000 1.175 85 A CA 1.737 53.740 52.037 -0.057 0.000 0.628 85 A CB -0.804 18.173 19.000 -0.038 0.000 0.814 85 A HN 0.753 nan 8.150 nan 0.000 0.444 86 R N -0.206 120.208 120.500 -0.142 0.000 2.073 86 R HA -0.192 4.147 4.340 -0.002 0.000 0.234 86 R C 1.427 177.423 176.300 -0.506 0.000 1.134 86 R CA 2.054 57.961 56.100 -0.323 0.000 0.952 86 R CB -0.488 29.607 30.300 -0.342 0.000 0.850 86 R HN 0.421 nan 8.270 nan 0.000 0.433 87 D N 0.597 120.840 120.400 -0.261 0.000 2.104 87 D HA -0.165 4.474 4.640 -0.002 0.000 0.194 87 D C 1.958 178.400 176.300 0.237 0.000 0.994 87 D CA 1.449 55.444 54.000 -0.008 0.000 0.830 87 D CB -0.242 40.760 40.800 0.337 0.000 0.959 87 D HN 0.324 nan 8.370 nan 0.000 0.452 88 I N 0.686 121.363 120.570 0.179 0.000 2.264 88 I HA -0.183 3.986 4.170 -0.002 0.000 0.248 88 I C 2.462 178.685 176.117 0.176 0.000 1.111 88 I CA 1.339 62.751 61.300 0.187 0.000 1.382 88 I CB -0.385 37.632 38.000 0.029 0.000 1.060 88 I HN 0.039 nan 8.210 nan 0.000 0.418 89 G N -0.095 108.743 108.800 0.063 0.000 2.422 89 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 89 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 89 G C 1.454 176.462 174.900 0.180 0.000 1.146 89 G CA 0.454 45.597 45.100 0.071 0.000 0.769 89 G HN 0.221 nan 8.290 nan 0.000 0.547 90 Y N -0.009 120.339 120.300 0.081 0.000 2.181 90 Y HA -0.066 4.483 4.550 -0.002 0.000 0.288 90 Y C 2.578 178.477 175.900 -0.001 0.000 1.146 90 Y CA 0.208 58.310 58.100 0.003 0.000 1.164 90 Y CB -1.143 37.299 38.460 -0.030 0.000 0.982 90 Y HN 0.282 nan 8.280 nan 0.000 0.515 91 Y N -1.015 119.398 120.300 0.189 0.000 2.181 91 Y HA -0.220 4.329 4.550 -0.002 0.000 0.288 91 Y C 2.458 178.407 175.900 0.081 0.000 1.146 91 Y CA 1.261 59.439 58.100 0.129 0.000 1.164 91 Y CB -0.718 37.832 38.460 0.150 0.000 0.982 91 Y HN 0.075 nan 8.280 nan 0.000 0.515 92 L N 0.355 121.720 121.223 0.237 0.000 2.056 92 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 92 L C 2.465 179.341 176.870 0.010 0.000 1.078 92 L CA 1.677 56.594 54.840 0.129 0.000 0.749 92 L CB -0.624 41.501 42.059 0.110 0.000 0.901 92 L HN 0.069 nan 8.230 nan 0.000 0.433 93 R N -1.419 119.047 120.500 -0.056 0.000 2.081 93 R HA -0.160 4.179 4.340 -0.002 0.000 0.235 93 R C 2.128 178.101 176.300 -0.544 0.000 1.131 93 R CA 1.677 57.591 56.100 -0.310 0.000 0.960 93 R CB -0.120 30.005 30.300 -0.291 0.000 0.856 93 R HN 0.276 nan 8.270 nan 0.000 0.436 94 M N -0.059 119.373 119.600 -0.279 0.000 2.159 94 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 94 M C 2.246 178.503 176.300 -0.071 0.000 1.063 94 M CA 1.161 56.373 55.300 -0.147 0.000 1.110 94 M CB -0.681 31.907 32.600 -0.020 0.000 1.374 94 M HN 0.070 nan 8.290 nan 0.000 0.411 95 V N 0.762 120.663 119.914 -0.021 0.000 2.287 95 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 95 V C 2.679 178.742 176.094 -0.051 0.000 1.053 95 V CA 2.410 64.720 62.300 0.016 0.000 1.027 95 V CB -1.401 30.492 31.823 0.115 0.000 0.646 95 V HN 0.627 nan 8.190 nan 0.000 0.447 96 T N -2.344 112.175 114.554 -0.059 0.000 2.833 96 T HA -0.246 4.102 4.350 -0.002 0.000 0.269 96 T C 1.864 176.604 174.700 0.066 0.000 1.054 96 T CA 1.672 63.762 62.100 -0.017 0.000 1.135 96 T CB -0.529 68.326 68.868 -0.021 0.000 0.869 96 T HN 0.397 nan 8.240 nan 0.000 0.466 97 Y N 1.192 121.461 120.300 -0.052 0.000 2.200 97 Y HA 0.042 4.591 4.550 -0.002 0.000 0.290 97 Y C 3.223 179.024 175.900 -0.164 0.000 1.137 97 Y CA -0.722 57.340 58.100 -0.064 0.000 1.163 97 Y CB -1.429 37.027 38.460 -0.008 0.000 0.988 97 Y HN 0.356 nan 8.280 nan 0.000 0.518 98 C N -0.208 119.012 119.300 -0.132 0.000 2.429 98 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 98 C C 2.905 177.573 174.990 -0.537 0.000 1.262 98 C CA 0.626 59.343 59.018 -0.503 0.000 1.733 98 C CB -1.487 25.637 27.740 -1.026 0.000 2.010 98 C HN 0.469 nan 8.230 nan 0.000 0.483 99 L N 0.330 121.334 121.223 -0.364 0.000 2.046 99 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 99 L C 2.610 179.463 176.870 -0.028 0.000 1.077 99 L CA 1.234 56.011 54.840 -0.105 0.000 0.747 99 L CB -0.723 41.340 42.059 0.007 0.000 0.896 99 L HN 0.203 nan 8.230 nan 0.000 0.432 100 V N -0.202 119.704 119.914 -0.013 0.000 2.295 100 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 100 V C 2.331 178.423 176.094 -0.004 0.000 1.049 100 V CA 1.905 64.213 62.300 0.014 0.000 1.024 100 V CB -0.251 31.597 31.823 0.043 0.000 0.648 100 V HN 0.488 nan 8.190 nan 0.000 0.447 101 V N -1.492 118.399 119.914 -0.039 0.000 3.406 101 V HA 0.454 4.573 4.120 -0.002 0.000 0.263 101 V C 1.496 177.569 176.094 -0.035 0.000 1.172 101 V CA 0.966 63.240 62.300 -0.043 0.000 1.140 101 V CB -0.410 31.370 31.823 -0.072 0.000 0.784 101 V HN 0.845 nan 8.190 nan 0.000 0.467 102 G N -0.875 107.904 108.800 -0.034 0.000 2.149 102 G HA2 0.167 4.126 3.960 -0.002 0.000 0.235 102 G HA3 0.167 4.126 3.960 -0.002 0.000 0.235 102 G C 0.437 175.368 174.900 0.051 0.000 1.018 102 G CA 0.106 45.225 45.100 0.030 0.000 0.728 102 G HN 1.780 nan 8.290 nan 0.000 0.508 103 G N -2.367 106.415 108.800 -0.030 0.000 2.600 103 G HA2 0.725 4.684 3.960 -0.002 0.000 0.293 103 G HA3 0.725 4.684 3.960 -0.002 0.000 0.293 103 G C 0.582 175.406 174.900 -0.126 0.000 1.408 103 G CA 0.785 45.884 45.100 -0.001 0.000 0.782 103 G HN 1.228 nan 8.290 nan 0.000 0.482 104 T N -2.141 112.342 114.554 -0.118 0.000 3.129 104 T HA 0.220 4.569 4.350 -0.002 0.000 0.251 104 T C 2.265 176.870 174.700 -0.157 0.000 1.117 104 T CA 1.447 63.410 62.100 -0.229 0.000 1.034 104 T CB 0.200 68.735 68.868 -0.555 0.000 0.968 104 T HN 1.072 nan 8.240 nan 0.000 0.526 105 G N 2.941 111.655 108.800 -0.144 0.000 2.574 105 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.220 105 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.220 105 G C -0.611 174.148 174.900 -0.236 0.000 1.173 105 G CA 0.949 45.954 45.100 -0.157 0.000 0.772 105 G HN 0.468 nan 8.290 nan 0.000 0.585 106 P HA -0.067 nan 4.420 nan 0.000 0.216 106 P C 2.086 179.259 177.300 -0.212 0.000 1.153 106 P CA 1.114 64.018 63.100 -0.327 0.000 0.848 106 P CB -0.117 31.571 31.700 -0.021 0.000 0.787 107 M N -0.756 118.804 119.600 -0.067 0.000 2.132 107 M HA -0.149 4.330 4.480 -0.002 0.000 0.263 107 M C 1.261 177.572 176.300 0.018 0.000 1.065 107 M CA 1.836 57.149 55.300 0.023 0.000 1.122 107 M CB -0.422 32.248 32.600 0.118 0.000 1.365 107 M HN -0.186 nan 8.290 nan 0.000 0.411 108 D N 0.388 120.796 120.400 0.013 0.000 2.123 108 D HA -0.180 4.458 4.640 -0.002 0.000 0.196 108 D C 1.822 178.092 176.300 -0.050 0.000 0.992 108 D CA 1.510 55.526 54.000 0.027 0.000 0.833 108 D CB -0.279 40.538 40.800 0.028 0.000 0.954 108 D HN 0.549 nan 8.370 nan 0.000 0.455 109 E N -0.756 119.340 120.200 -0.173 0.000 2.076 109 E HA -0.100 4.248 4.350 -0.002 0.000 0.190 109 E C 1.690 178.253 176.600 -0.062 0.000 0.979 109 E CA 0.542 56.823 56.400 -0.199 0.000 0.807 109 E CB 0.035 29.493 29.700 -0.403 0.000 0.761 109 E HN 0.347 nan 8.360 nan 0.000 0.454 110 Y N -0.458 119.822 120.300 -0.034 0.000 2.510 110 Y HA 0.164 4.713 4.550 -0.002 0.000 0.273 110 Y C 1.757 177.595 175.900 -0.103 0.000 1.119 110 Y CA 0.185 58.246 58.100 -0.066 0.000 1.286 110 Y CB 0.118 38.544 38.460 -0.056 0.000 1.061 110 Y HN 0.007 nan 8.280 nan 0.000 0.542 111 L N -2.032 119.213 121.223 0.036 0.000 2.688 111 L HA 0.222 4.561 4.340 -0.002 0.000 0.216 111 L C 1.645 178.479 176.870 -0.059 0.000 1.036 111 L CA 0.430 55.227 54.840 -0.071 0.000 0.906 111 L CB -0.084 41.862 42.059 -0.188 0.000 1.501 111 L HN -0.114 nan 8.230 nan 0.000 0.489 112 I N 1.365 121.924 120.570 -0.019 0.000 2.353 112 I HA -0.070 4.099 4.170 -0.002 0.000 0.248 112 I C 1.267 177.383 176.117 -0.002 0.000 1.119 112 I CA 0.584 61.882 61.300 -0.004 0.000 1.417 112 I CB -0.275 37.743 38.000 0.031 0.000 1.078 112 I HN 0.238 nan 8.210 nan 0.000 0.421 113 A N 1.054 123.876 122.820 0.003 0.000 2.484 113 A HA 0.400 4.719 4.320 -0.002 0.000 0.268 113 A C 1.301 178.889 177.584 0.007 0.000 1.114 113 A CA 0.652 52.693 52.037 0.006 0.000 0.780 113 A CB -0.561 18.442 19.000 0.006 0.000 1.061 113 A HN 0.716 nan 8.150 nan 0.000 0.505 114 G N 1.473 110.278 108.800 0.008 0.000 2.195 114 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.246 114 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.246 114 G C 0.845 175.755 174.900 0.017 0.000 0.984 114 G CA 0.597 45.707 45.100 0.016 0.000 0.633 114 G HN 1.319 nan 8.290 nan 0.000 0.525 115 L N 1.189 122.413 121.223 0.002 0.000 2.013 115 L HA 0.084 4.423 4.340 -0.002 0.000 0.212 115 L C 2.490 179.363 176.870 0.006 0.000 1.073 115 L CA 3.299 58.137 54.840 -0.004 0.000 0.753 115 L CB -0.653 41.397 42.059 -0.015 0.000 0.890 115 L HN 0.464 nan 8.230 nan 0.000 0.432 116 E N -0.730 119.472 120.200 0.002 0.000 2.058 116 E HA -0.296 4.053 4.350 -0.002 0.000 0.194 116 E C 2.107 178.711 176.600 0.007 0.000 0.997 116 E CA 1.446 57.845 56.400 -0.001 0.000 0.801 116 E CB -0.132 29.564 29.700 -0.007 0.000 0.746 116 E HN 0.583 nan 8.360 nan 0.000 0.450 117 E N -0.023 120.185 120.200 0.014 0.000 2.077 117 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 117 E C 1.735 178.363 176.600 0.046 0.000 0.989 117 E CA 1.206 57.616 56.400 0.016 0.000 0.800 117 E CB -0.273 29.437 29.700 0.017 0.000 0.746 117 E HN 0.286 nan 8.360 nan 0.000 0.452 118 I N 1.234 121.861 120.570 0.095 0.000 2.202 118 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 118 I C 1.873 178.124 176.117 0.224 0.000 1.091 118 I CA 1.103 62.533 61.300 0.218 0.000 1.368 118 I CB -0.585 37.524 38.000 0.181 0.000 1.058 118 I HN 0.154 nan 8.210 nan 0.000 0.410 119 N N 0.094 118.857 118.700 0.106 0.000 2.120 119 N HA -0.185 4.554 4.740 -0.002 0.000 0.188 119 N C 2.031 177.564 175.510 0.038 0.000 1.024 119 N CA 1.031 54.125 53.050 0.073 0.000 0.852 119 N CB -0.373 38.120 38.487 0.011 0.000 1.003 119 N HN 0.327 nan 8.380 nan 0.000 0.424 120 R N 0.388 120.892 120.500 0.006 0.000 2.073 120 R HA -0.014 4.325 4.340 -0.002 0.000 0.229 120 R C 1.617 177.881 176.300 -0.061 0.000 1.120 120 R CA 1.394 57.476 56.100 -0.031 0.000 0.967 120 R CB -0.241 30.038 30.300 -0.037 0.000 0.862 120 R HN 0.143 nan 8.270 nan 0.000 0.436 121 T N 0.367 114.865 114.554 -0.093 0.000 2.708 121 T HA -0.113 4.235 4.350 -0.002 0.000 0.266 121 T C 1.113 175.565 174.700 -0.414 0.000 1.037 121 T CA 1.424 63.356 62.100 -0.280 0.000 1.146 121 T CB -0.192 68.437 68.868 -0.398 0.000 0.865 121 T HN 0.184 nan 8.240 nan 0.000 0.435 122 F N 0.918 120.868 119.950 0.001 0.000 2.765 122 F HA 0.266 4.792 4.527 -0.002 0.000 0.302 122 F C 0.833 176.630 175.800 -0.006 0.000 1.111 122 F CA -0.423 57.582 58.000 0.009 0.000 1.359 122 F CB -0.229 38.792 39.000 0.036 0.000 1.097 122 F HN 0.024 nan 8.300 nan 0.000 0.577 123 D N 1.394 121.831 120.400 0.062 0.000 2.716 123 D HA -0.201 4.438 4.640 -0.002 0.000 0.239 123 D C -0.710 175.573 176.300 -0.028 0.000 1.125 123 D CA 0.412 54.409 54.000 -0.005 0.000 0.681 123 D CB -1.127 39.661 40.800 -0.020 0.000 1.070 123 D HN 0.193 nan 8.370 nan 0.000 0.432 124 L N 0.442 121.653 121.223 -0.018 0.000 2.282 124 L HA 0.385 4.724 4.340 -0.002 0.000 0.288 124 L C 0.852 177.452 176.870 -0.450 0.000 1.033 124 L CA -0.765 54.013 54.840 -0.102 0.000 0.807 124 L CB 1.814 44.035 42.059 0.269 0.000 1.209 124 L HN 0.035 nan 8.230 nan 0.000 0.423 125 S N 3.663 118.574 115.700 -1.314 0.000 2.499 125 S HA 0.275 4.744 4.470 -0.002 0.000 0.275 125 S C -1.559 172.709 174.600 -0.554 0.000 1.257 125 S CA -1.316 56.239 58.200 -1.075 0.000 1.050 125 S CB 1.201 63.448 63.200 -1.589 0.000 0.937 125 S HN 0.369 nan 8.310 nan 0.000 0.490 126 P HA -0.140 nan 4.420 nan 0.000 0.216 126 P C 1.608 178.915 177.300 0.010 0.000 1.150 126 P CA 1.396 64.494 63.100 -0.002 0.000 0.843 126 P CB -0.047 31.633 31.700 -0.032 0.000 0.787 127 S N -2.487 113.138 115.700 -0.126 0.000 2.442 127 S HA -0.168 4.301 4.470 -0.002 0.000 0.236 127 S C 1.678 176.296 174.600 0.030 0.000 1.007 127 S CA 0.616 58.800 58.200 -0.026 0.000 0.965 127 S CB -1.385 61.815 63.200 0.000 0.000 0.773 127 S HN 0.136 nan 8.310 nan 0.000 0.504 128 W N 1.200 122.346 121.300 -0.257 0.000 2.381 128 W HA 0.136 4.795 4.660 -0.001 0.000 0.301 128 W C 1.978 178.290 176.519 -0.346 0.000 1.205 128 W CA -0.024 57.084 57.345 -0.394 0.000 1.285 128 W CB -1.489 27.619 29.460 -0.585 0.000 1.133 128 W HN 0.399 nan 8.180 nan 0.000 0.521 129 Y N -0.234 120.125 120.300 0.098 0.000 2.314 129 Y HA -0.129 4.420 4.550 -0.001 0.000 0.293 129 Y C 2.482 178.320 175.900 -0.103 0.000 1.129 129 Y CA 1.013 59.050 58.100 -0.105 0.000 1.201 129 Y CB -1.252 37.053 38.460 -0.257 0.000 0.999 129 Y HN -0.338 nan 8.280 nan 0.000 0.541 130 V N 0.068 120.049 119.914 0.111 0.000 2.343 130 V HA -0.274 3.845 4.120 -0.002 0.000 0.247 130 V C 2.330 178.484 176.094 0.099 0.000 1.051 130 V CA 2.188 64.543 62.300 0.090 0.000 1.036 130 V CB -0.467 31.417 31.823 0.101 0.000 0.654 130 V HN 0.294 nan 8.190 nan 0.000 0.451 131 E N 0.806 121.095 120.200 0.149 0.000 2.077 131 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 131 E C 2.124 178.773 176.600 0.081 0.000 0.989 131 E CA 1.635 58.121 56.400 0.143 0.000 0.800 131 E CB -0.475 29.376 29.700 0.251 0.000 0.746 131 E HN 0.508 nan 8.360 nan 0.000 0.452 132 A N 0.401 123.235 122.820 0.023 0.000 1.902 132 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 132 A C 2.304 179.925 177.584 0.062 0.000 1.181 132 A CA 1.443 53.471 52.037 -0.013 0.000 0.623 132 A CB -0.732 18.207 19.000 -0.101 0.000 0.818 132 A HN 0.342 nan 8.150 nan 0.000 0.443 133 L N -0.329 120.916 121.223 0.037 0.000 2.093 133 L HA -0.179 4.160 4.340 -0.002 0.000 0.208 133 L C 2.260 179.177 176.870 0.079 0.000 1.085 133 L CA 1.063 55.942 54.840 0.064 0.000 0.755 133 L CB -0.607 41.481 42.059 0.048 0.000 0.904 133 L HN 0.353 nan 8.230 nan 0.000 0.435 134 N N -0.581 118.163 118.700 0.073 0.000 2.223 134 N HA -0.237 4.501 4.740 -0.002 0.000 0.185 134 N C 1.737 177.264 175.510 0.029 0.000 1.016 134 N CA 1.236 54.315 53.050 0.048 0.000 0.863 134 N CB -0.278 38.239 38.487 0.050 0.000 0.983 134 N HN 0.363 nan 8.380 nan 0.000 0.429 135 Y N 1.535 121.813 120.300 -0.037 0.000 2.163 135 Y HA -0.052 4.496 4.550 -0.002 0.000 0.288 135 Y C 2.212 178.075 175.900 -0.062 0.000 1.136 135 Y CA 1.311 59.378 58.100 -0.054 0.000 1.147 135 Y CB -0.349 38.075 38.460 -0.060 0.000 0.987 135 Y HN -0.052 nan 8.280 nan 0.000 0.509 136 I N 0.479 121.103 120.570 0.090 0.000 2.208 136 I HA -0.341 3.827 4.170 -0.002 0.000 0.245 136 I C 2.558 178.584 176.117 -0.153 0.000 1.097 136 I CA 1.869 63.188 61.300 0.031 0.000 1.363 136 I CB -0.450 37.638 38.000 0.147 0.000 1.051 136 I HN 0.195 nan 8.210 nan 0.000 0.413 137 K N 1.236 121.553 120.400 -0.138 0.000 2.057 137 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 137 K C 2.083 178.367 176.600 -0.526 0.000 1.049 137 K CA 1.539 57.672 56.287 -0.257 0.000 0.931 137 K CB -0.088 32.375 32.500 -0.062 0.000 0.714 137 K HN 0.312 nan 8.250 nan 0.000 0.440 138 A N 0.556 123.147 122.820 -0.382 0.000 2.119 138 A HA -0.009 4.310 4.320 -0.002 0.000 0.216 138 A C 1.247 178.574 177.584 -0.427 0.000 1.152 138 A CA 0.940 52.761 52.037 -0.360 0.000 0.708 138 A CB -0.052 18.779 19.000 -0.281 0.000 0.805 138 A HN 0.372 nan 8.150 nan 0.000 0.460 139 N N -0.638 117.747 118.700 -0.526 0.000 2.159 139 N HA 0.063 4.802 4.740 -0.002 0.000 0.217 139 N C -0.223 175.168 175.510 -0.198 0.000 1.223 139 N CA 0.020 52.826 53.050 -0.405 0.000 0.896 139 N CB 0.341 38.453 38.487 -0.625 0.000 1.064 139 N HN 0.774 nan 8.380 nan 0.000 0.518 144 L N 0.957 122.329 121.223 0.249 0.000 2.456 144 L HA 0.772 5.111 4.340 -0.002 0.000 0.257 144 L C 0.635 177.545 176.870 0.067 0.000 1.162 144 L CA -0.387 54.475 54.840 0.036 0.000 0.808 144 L CB 1.675 43.604 42.059 -0.217 0.000 1.136 144 L HN 0.157 nan 8.230 nan 0.000 0.466 145 S N -0.908 114.807 115.700 0.024 0.000 2.697 145 S HA 0.798 5.267 4.470 -0.002 0.000 0.289 145 S C -0.021 174.588 174.600 0.014 0.000 1.149 145 S CA 0.188 58.406 58.200 0.030 0.000 0.850 145 S CB 1.432 64.647 63.200 0.025 0.000 1.151 145 S HN 1.095 nan 8.310 nan 0.000 0.491 146 G N 2.343 111.153 108.800 0.017 0.000 2.574 146 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.282 146 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.282 146 G C 0.404 175.308 174.900 0.007 0.000 1.257 146 G CA 0.711 45.818 45.100 0.011 0.000 0.956 146 G HN 0.669 nan 8.290 nan 0.000 0.560 147 Q N -0.233 119.570 119.800 0.005 0.000 2.291 147 Q HA 0.059 4.397 4.340 -0.002 0.000 0.205 147 Q C 3.035 179.035 176.000 -0.001 0.000 0.970 147 Q CA 2.254 58.059 55.803 0.003 0.000 0.876 147 Q CB -0.736 28.006 28.738 0.007 0.000 0.935 147 Q HN 0.971 nan 8.270 nan 0.000 0.455 148 A N 0.813 123.628 122.820 -0.008 0.000 1.929 148 A HA 0.013 4.332 4.320 -0.002 0.000 0.216 148 A C 2.298 179.845 177.584 -0.061 0.000 1.176 148 A CA 1.524 53.546 52.037 -0.025 0.000 0.628 148 A CB -0.476 18.505 19.000 -0.031 0.000 0.816 148 A HN 0.337 nan 8.150 nan 0.000 0.444 149 A N 0.049 122.838 122.820 -0.053 0.000 1.930 149 A HA -0.091 4.227 4.320 -0.002 0.000 0.217 149 A C 1.378 178.961 177.584 -0.001 0.000 1.175 149 A CA 1.040 53.043 52.037 -0.056 0.000 0.627 149 A CB -0.741 18.293 19.000 0.056 0.000 0.815 149 A HN 0.716 nan 8.150 nan 0.000 0.443 162 A N 1.944 124.796 122.820 0.053 0.000 1.877 162 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 162 A C 1.778 179.447 177.584 0.143 0.000 1.186 162 A CA 1.962 54.053 52.037 0.089 0.000 0.620 162 A CB -0.574 18.364 19.000 -0.103 0.000 0.822 162 A HN 0.142 nan 8.150 nan 0.000 0.443 163 N N -0.226 118.543 118.700 0.115 0.000 2.244 163 N HA -0.087 4.651 4.740 -0.002 0.000 0.183 163 N C 1.648 177.195 175.510 0.062 0.000 1.016 163 N CA 1.747 54.873 53.050 0.127 0.000 0.866 163 N CB -0.845 37.716 38.487 0.123 0.000 0.980 163 N HN 0.491 nan 8.380 nan 0.000 0.430 164 T N 0.267 114.797 114.554 -0.040 0.000 2.746 164 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 164 T C 1.431 176.040 174.700 -0.153 0.000 1.039 164 T CA 1.074 63.077 62.100 -0.162 0.000 1.142 164 T CB -0.282 68.371 68.868 -0.359 0.000 0.866 164 T HN 0.260 nan 8.240 nan 0.000 0.444 165 Y N 0.484 120.844 120.300 0.100 0.000 2.337 165 Y HA 0.228 4.776 4.550 -0.003 0.000 0.293 165 Y C 2.108 178.128 175.900 0.201 0.000 1.123 165 Y CA -0.278 57.901 58.100 0.133 0.000 1.201 165 Y CB -0.498 38.008 38.460 0.076 0.000 1.011 165 Y HN 0.191 nan 8.280 nan 0.000 0.545 166 I N -0.155 120.588 120.570 0.289 0.000 2.202 166 I HA -0.287 3.882 4.170 -0.002 0.000 0.242 166 I C 1.773 178.012 176.117 0.203 0.000 1.091 166 I CA 1.469 62.914 61.300 0.240 0.000 1.368 166 I CB -0.244 37.874 38.000 0.197 0.000 1.058 166 I HN 0.132 nan 8.210 nan 0.000 0.410 167 D N -0.103 120.394 120.400 0.163 0.000 2.178 167 D HA -0.231 4.408 4.640 -0.002 0.000 0.201 167 D C 1.891 178.282 176.300 0.151 0.000 0.980 167 D CA 1.203 55.278 54.000 0.125 0.000 0.842 167 D CB -0.292 40.559 40.800 0.085 0.000 0.948 167 D HN 0.367 nan 8.370 nan 0.000 0.472 168 Y N 1.554 121.902 120.300 0.081 0.000 2.224 168 Y HA -0.186 4.362 4.550 -0.003 0.000 0.289 168 Y C 2.225 178.198 175.900 0.121 0.000 1.146 168 Y CA 1.673 59.829 58.100 0.093 0.000 1.182 168 Y CB -0.205 38.332 38.460 0.128 0.000 0.983 168 Y HN -0.050 nan 8.280 nan 0.000 0.524 169 A N 0.266 123.219 122.820 0.220 0.000 1.898 169 A HA -0.126 4.192 4.320 -0.002 0.000 0.216 169 A C 2.274 179.912 177.584 0.090 0.000 1.181 169 A CA 1.731 53.874 52.037 0.176 0.000 0.620 169 A CB -1.063 18.142 19.000 0.343 0.000 0.819 169 A HN 0.547 nan 8.150 nan 0.000 0.442 170 I N 0.286 120.910 120.570 0.090 0.000 2.208 170 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 170 I C 2.120 178.245 176.117 0.013 0.000 1.097 170 I CA 1.247 62.581 61.300 0.057 0.000 1.363 170 I CB -0.435 37.602 38.000 0.063 0.000 1.051 170 I HN 0.349 nan 8.210 nan 0.000 0.413 171 N N 0.943 119.627 118.700 -0.027 0.000 2.244 171 N HA -0.109 4.630 4.740 -0.002 0.000 0.183 171 N C 1.852 177.303 175.510 -0.098 0.000 1.016 171 N CA 1.485 54.498 53.050 -0.063 0.000 0.866 171 N CB -0.153 38.285 38.487 -0.082 0.000 0.980 171 N HN 0.355 nan 8.380 nan 0.000 0.430 172 A N 0.519 123.249 122.820 -0.150 0.000 2.067 172 A HA 0.025 4.344 4.320 -0.002 0.000 0.219 172 A C 2.068 179.626 177.584 -0.044 0.000 1.158 172 A CA 0.698 52.655 52.037 -0.132 0.000 0.661 172 A CB -0.278 18.622 19.000 -0.167 0.000 0.801 172 A HN 0.203 nan 8.150 nan 0.000 0.452 173 L N -0.448 120.770 121.223 -0.008 0.000 2.607 173 L HA 0.146 4.485 4.340 -0.002 0.000 0.228 173 L C 0.337 177.212 176.870 0.007 0.000 1.123 173 L CA -0.142 54.708 54.840 0.017 0.000 0.890 173 L CB 0.227 42.319 42.059 0.055 0.000 1.103 173 L HN 0.194 nan 8.230 nan 0.000 0.468 174 S N 0.000 115.698 115.700 -0.003 0.000 2.498 174 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 174 S CA 0.000 58.200 58.200 0.000 0.000 1.107 174 S CB 0.000 63.205 63.200 0.008 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517