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 1eyv_1_B DATA FIRST_RESID 7 DATA SEQUENCE VRGRHQARKR AVALLFEAEV RGISAAEVVD TRAALAEAKP DIARLHPYTA DATA SEQUENCE AVARGVSEHA AHIDDLITAH LRGWTLDRLP AVDRAILRVS VWELLHAADV DATA SEQUENCE PEPVVVDEAV QLAKELSTDD SPGFVNGVLG QVM 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.083 176.094 -0.018 0.000 1.182 7 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 7 V CB 0.000 31.784 31.823 -0.064 0.000 1.184 8 R N 2.579 123.077 120.500 -0.003 0.000 2.679 8 R HA 0.413 4.753 4.340 -0.000 0.000 0.269 8 R C 1.681 178.012 176.300 0.053 0.000 1.076 8 R CA 0.139 56.256 56.100 0.028 0.000 1.160 8 R CB 1.034 31.362 30.300 0.048 0.000 1.054 8 R HN 1.143 nan 8.270 nan 0.000 0.507 9 G N 1.383 110.200 108.800 0.029 0.000 2.469 9 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 9 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 9 G C 1.039 175.952 174.900 0.023 0.000 1.136 9 G CA 0.662 45.780 45.100 0.029 0.000 0.759 9 G HN 0.486 nan 8.290 nan 0.000 0.562 10 R N -0.951 119.550 120.500 0.002 0.000 2.507 10 R HA 0.227 4.567 4.340 -0.000 0.000 0.298 10 R C 1.500 177.809 176.300 0.014 0.000 0.999 10 R CA -0.155 55.913 56.100 -0.054 0.000 1.082 10 R CB 0.013 30.248 30.300 -0.108 0.000 1.246 10 R HN 0.496 nan 8.270 nan 0.000 0.553 11 H N 1.335 120.395 119.070 -0.015 0.000 2.319 11 H HA -0.187 4.368 4.556 -0.000 0.000 0.299 11 H C 2.152 177.475 175.328 -0.008 0.000 1.092 11 H CA 2.103 58.153 56.048 0.003 0.000 1.302 11 H CB 0.392 30.157 29.762 0.004 0.000 1.373 11 H HN 0.045 nan 8.280 nan 0.000 0.497 12 Q N 0.283 120.067 119.800 -0.027 0.000 2.124 12 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 12 Q C 2.330 178.255 176.000 -0.125 0.000 0.977 12 Q CA 1.778 57.537 55.803 -0.073 0.000 0.850 12 Q CB -0.627 28.118 28.738 0.011 0.000 0.901 12 Q HN 0.563 nan 8.270 nan 0.000 0.429 13 A N 0.378 123.092 122.820 -0.176 0.000 1.902 13 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 13 A C 2.088 179.600 177.584 -0.119 0.000 1.181 13 A CA 1.548 53.468 52.037 -0.194 0.000 0.623 13 A CB -0.462 18.259 19.000 -0.466 0.000 0.818 13 A HN 0.417 nan 8.150 nan 0.000 0.443 14 R N -0.568 119.866 120.500 -0.110 0.000 2.081 14 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 14 R C 2.368 178.572 176.300 -0.159 0.000 1.131 14 R CA 1.569 57.600 56.100 -0.116 0.000 0.960 14 R CB -0.276 29.972 30.300 -0.086 0.000 0.856 14 R HN 0.555 nan 8.270 nan 0.000 0.436 15 K N 0.760 121.020 120.400 -0.233 0.000 2.057 15 K HA -0.195 4.124 4.320 -0.000 0.000 0.207 15 K C 2.192 178.735 176.600 -0.095 0.000 1.049 15 K CA 1.350 57.530 56.287 -0.179 0.000 0.931 15 K CB 0.029 32.404 32.500 -0.208 0.000 0.714 15 K HN -0.104 nan 8.250 nan 0.000 0.440 16 R N 0.444 120.896 120.500 -0.080 0.000 2.120 16 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 16 R C 1.892 178.164 176.300 -0.047 0.000 1.123 16 R CA 1.499 57.574 56.100 -0.043 0.000 0.975 16 R CB -0.375 29.912 30.300 -0.022 0.000 0.866 16 R HN 0.269 nan 8.270 nan 0.000 0.446 17 A N -0.272 122.502 122.820 -0.077 0.000 1.930 17 A HA -0.070 4.249 4.320 -0.000 0.000 0.217 17 A C 2.225 179.777 177.584 -0.054 0.000 1.175 17 A CA 1.546 53.528 52.037 -0.092 0.000 0.627 17 A CB -0.548 18.359 19.000 -0.155 0.000 0.815 17 A HN 0.191 nan 8.150 nan 0.000 0.443 18 V N -0.068 119.820 119.914 -0.044 0.000 2.343 18 V HA -0.272 3.847 4.120 -0.000 0.000 0.247 18 V C 3.057 179.172 176.094 0.035 0.000 1.051 18 V CA 1.963 64.257 62.300 -0.009 0.000 1.036 18 V CB -1.230 30.576 31.823 -0.028 0.000 0.654 18 V HN 0.612 nan 8.190 nan 0.000 0.451 19 A N -0.338 122.497 122.820 0.025 0.000 1.933 19 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 19 A C 2.206 179.855 177.584 0.108 0.000 1.175 19 A CA 1.705 53.792 52.037 0.084 0.000 0.628 19 A CB -0.485 18.543 19.000 0.047 0.000 0.814 19 A HN 0.512 nan 8.150 nan 0.000 0.444 20 L N -1.367 119.881 121.223 0.041 0.000 2.093 20 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 20 L C 2.446 179.329 176.870 0.021 0.000 1.085 20 L CA 0.790 55.640 54.840 0.016 0.000 0.755 20 L CB -0.590 41.454 42.059 -0.025 0.000 0.904 20 L HN 0.303 nan 8.230 nan 0.000 0.435 21 L N -0.992 120.250 121.223 0.032 0.000 2.093 21 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 21 L C 2.333 179.259 176.870 0.093 0.000 1.085 21 L CA 1.635 56.498 54.840 0.039 0.000 0.755 21 L CB -0.733 41.350 42.059 0.040 0.000 0.904 21 L HN 0.087 nan 8.230 nan 0.000 0.435 22 F N 0.765 120.705 119.950 -0.016 0.000 2.102 22 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 22 F C 2.553 178.347 175.800 -0.010 0.000 1.105 22 F CA 1.843 59.838 58.000 -0.008 0.000 1.239 22 F CB -0.210 38.787 39.000 -0.005 0.000 0.991 22 F HN 0.190 nan 8.300 nan 0.000 0.474 23 E N 0.637 120.805 120.200 -0.053 0.000 2.058 23 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 23 E C 2.174 178.687 176.600 -0.146 0.000 0.997 23 E CA 1.629 57.944 56.400 -0.143 0.000 0.801 23 E CB -0.664 29.015 29.700 -0.035 0.000 0.746 23 E HN 0.370 nan 8.360 nan 0.000 0.450 24 A N 0.647 123.416 122.820 -0.085 0.000 1.908 24 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 24 A C 2.253 179.782 177.584 -0.092 0.000 1.181 24 A CA 1.915 53.908 52.037 -0.073 0.000 0.627 24 A CB -0.790 18.182 19.000 -0.047 0.000 0.818 24 A HN 0.477 nan 8.150 nan 0.000 0.445 25 E N -0.461 119.676 120.200 -0.106 0.000 2.106 25 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 25 E C 1.869 178.371 176.600 -0.164 0.000 0.984 25 E CA 1.224 57.561 56.400 -0.106 0.000 0.806 25 E CB -0.103 29.558 29.700 -0.065 0.000 0.750 25 E HN 0.322 nan 8.360 nan 0.000 0.458 26 V N 0.972 120.717 119.914 -0.282 0.000 2.407 26 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 26 V C 2.246 178.246 176.094 -0.157 0.000 1.055 26 V CA 1.890 64.028 62.300 -0.270 0.000 1.049 26 V CB -0.384 31.199 31.823 -0.401 0.000 0.662 26 V HN 0.243 nan 8.190 nan 0.000 0.455 27 R N -0.362 120.059 120.500 -0.132 0.000 2.276 27 R HA 0.175 4.515 4.340 -0.000 0.000 0.196 27 R C 1.553 177.813 176.300 -0.066 0.000 0.961 27 R CA 0.665 56.713 56.100 -0.086 0.000 1.024 27 R CB 0.041 30.297 30.300 -0.074 0.000 0.940 27 R HN 0.584 nan 8.270 nan 0.000 0.480 28 G N 2.368 111.127 108.800 -0.067 0.000 2.198 28 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.257 28 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.257 28 G C 0.108 174.984 174.900 -0.039 0.000 1.042 28 G CA 0.634 45.705 45.100 -0.047 0.000 0.791 28 G HN 0.458 nan 8.290 nan 0.000 0.502 29 I N -2.783 117.760 120.570 -0.043 0.000 3.108 29 I HA 0.886 5.055 4.170 -0.000 0.000 0.312 29 I C 0.567 176.662 176.117 -0.037 0.000 1.095 29 I CA -0.778 60.500 61.300 -0.038 0.000 1.000 29 I CB 1.953 39.930 38.000 -0.038 0.000 1.229 29 I HN 0.327 nan 8.210 nan 0.000 0.454 30 S N 1.975 117.654 115.700 -0.035 0.000 2.603 30 S HA 0.475 4.945 4.470 -0.000 0.000 0.268 30 S C 1.081 175.654 174.600 -0.045 0.000 1.317 30 S CA -0.081 58.097 58.200 -0.038 0.000 1.012 30 S CB 1.541 64.718 63.200 -0.039 0.000 0.926 30 S HN 0.984 nan 8.310 nan 0.000 0.539 31 A N 2.152 124.941 122.820 -0.051 0.000 1.972 31 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 31 A C 2.351 179.892 177.584 -0.072 0.000 1.169 31 A CA 1.532 53.532 52.037 -0.062 0.000 0.635 31 A CB -1.558 17.397 19.000 -0.075 0.000 0.810 31 A HN 1.354 nan 8.150 nan 0.000 0.446 32 A N -0.173 122.602 122.820 -0.075 0.000 1.933 32 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 32 A C 1.996 179.546 177.584 -0.056 0.000 1.175 32 A CA 1.809 53.802 52.037 -0.074 0.000 0.628 32 A CB -0.490 18.466 19.000 -0.073 0.000 0.814 32 A HN 0.680 nan 8.150 nan 0.000 0.444 33 E N -0.234 119.937 120.200 -0.048 0.000 2.106 33 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 33 E C 1.760 178.338 176.600 -0.038 0.000 0.984 33 E CA 1.339 57.716 56.400 -0.039 0.000 0.806 33 E CB -0.100 29.579 29.700 -0.036 0.000 0.750 33 E HN 0.328 nan 8.360 nan 0.000 0.458 34 V N 0.380 120.269 119.914 -0.042 0.000 2.427 34 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 34 V C 2.360 178.432 176.094 -0.036 0.000 1.051 34 V CA 1.253 63.531 62.300 -0.037 0.000 1.048 34 V CB -0.152 31.649 31.823 -0.038 0.000 0.666 34 V HN 0.212 nan 8.190 nan 0.000 0.456 35 V N 0.252 120.138 119.914 -0.047 0.000 2.343 35 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 35 V C 2.318 178.392 176.094 -0.034 0.000 1.051 35 V CA 2.172 64.445 62.300 -0.046 0.000 1.036 35 V CB -0.713 31.070 31.823 -0.065 0.000 0.654 35 V HN 0.554 nan 8.190 nan 0.000 0.451 36 D N -0.065 120.314 120.400 -0.034 0.000 2.123 36 D HA -0.150 4.490 4.640 -0.000 0.000 0.196 36 D C 2.283 178.571 176.300 -0.021 0.000 0.992 36 D CA 1.956 55.941 54.000 -0.026 0.000 0.833 36 D CB -0.400 40.384 40.800 -0.026 0.000 0.954 36 D HN 0.405 nan 8.370 nan 0.000 0.455 37 T N 1.178 115.720 114.554 -0.021 0.000 2.746 37 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 37 T C 1.897 176.589 174.700 -0.013 0.000 1.039 37 T CA 0.778 62.868 62.100 -0.016 0.000 1.142 37 T CB 0.101 68.958 68.868 -0.018 0.000 0.866 37 T HN 0.044 nan 8.240 nan 0.000 0.444 38 R N 1.334 121.825 120.500 -0.014 0.000 2.120 38 R HA 0.136 4.476 4.340 -0.000 0.000 0.234 38 R C 2.640 178.936 176.300 -0.007 0.000 1.123 38 R CA 1.209 57.304 56.100 -0.009 0.000 0.975 38 R CB -1.089 29.205 30.300 -0.009 0.000 0.866 38 R HN 0.448 nan 8.270 nan 0.000 0.446 39 A N 1.176 123.990 122.820 -0.010 0.000 1.930 39 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 39 A C 2.387 179.967 177.584 -0.007 0.000 1.175 39 A CA 1.635 53.667 52.037 -0.008 0.000 0.627 39 A CB -0.480 18.513 19.000 -0.012 0.000 0.815 39 A HN 0.320 nan 8.150 nan 0.000 0.443 40 A N -0.631 122.185 122.820 -0.008 0.000 1.902 40 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 40 A C 2.120 179.702 177.584 -0.004 0.000 1.181 40 A CA 1.630 53.663 52.037 -0.007 0.000 0.623 40 A CB -0.570 18.425 19.000 -0.008 0.000 0.818 40 A HN 0.520 nan 8.150 nan 0.000 0.443 41 L N -0.445 120.776 121.223 -0.004 0.000 2.083 41 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 41 L C 2.774 179.644 176.870 0.000 0.000 1.083 41 L CA 1.858 56.697 54.840 -0.001 0.000 0.752 41 L CB -0.467 41.592 42.059 -0.000 0.000 0.899 41 L HN 0.361 nan 8.230 nan 0.000 0.433 42 A N -1.130 121.690 122.820 0.000 0.000 1.930 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 42 A C 2.186 179.769 177.584 -0.001 0.000 1.175 42 A CA 1.689 53.727 52.037 0.001 0.000 0.627 42 A CB -0.510 18.491 19.000 0.001 0.000 0.815 42 A HN 0.553 nan 8.150 nan 0.000 0.443 43 E N -0.400 119.798 120.200 -0.002 0.000 2.150 43 E HA -0.061 4.288 4.350 -0.000 0.000 0.193 43 E C 2.257 178.856 176.600 -0.002 0.000 0.985 43 E CA 0.787 57.185 56.400 -0.003 0.000 0.814 43 E CB -0.199 29.499 29.700 -0.004 0.000 0.752 43 E HN 0.630 nan 8.360 nan 0.000 0.466 44 A N 1.093 123.912 122.820 -0.001 0.000 1.897 44 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 44 A C 1.223 178.807 177.584 0.000 0.000 1.181 44 A CA 0.953 52.989 52.037 -0.001 0.000 0.620 44 A CB 0.288 19.287 19.000 -0.001 0.000 0.821 44 A HN -0.095 nan 8.150 nan 0.000 0.443 45 K N -0.268 120.132 120.400 0.001 0.000 2.842 45 K HA 0.231 4.551 4.320 -0.000 0.000 0.176 45 K C -2.520 174.082 176.600 0.003 0.000 1.080 45 K CA -1.487 54.801 56.287 0.003 0.000 0.954 45 K CB 1.553 34.055 32.500 0.004 0.000 1.203 45 K HN 0.244 nan 8.250 nan 0.000 0.611 46 P HA -0.157 nan 4.420 nan 0.000 0.226 46 P C 0.548 177.851 177.300 0.004 0.000 1.153 46 P CA 1.089 64.190 63.100 0.002 0.000 0.777 46 P CB 0.306 32.006 31.700 -0.000 0.000 0.794 47 D N 0.703 121.106 120.400 0.005 0.000 2.234 47 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 47 D C 1.735 178.040 176.300 0.009 0.000 0.962 47 D CA 0.917 54.920 54.000 0.006 0.000 0.855 47 D CB -0.647 40.156 40.800 0.005 0.000 0.951 47 D HN 0.364 nan 8.370 nan 0.000 0.500 48 I N -4.624 115.952 120.570 0.009 0.000 4.557 48 I HA 0.528 4.698 4.170 -0.000 0.000 0.333 48 I C 0.796 176.920 176.117 0.013 0.000 1.332 48 I CA -0.419 60.888 61.300 0.011 0.000 1.240 48 I CB 0.857 38.863 38.000 0.010 0.000 1.312 48 I HN -0.032 nan 8.210 nan 0.000 0.457 49 A N 1.675 124.503 122.820 0.012 0.000 2.959 49 A HA 0.516 4.836 4.320 -0.000 0.000 0.280 49 A C 0.158 177.750 177.584 0.014 0.000 0.953 49 A CA -0.507 51.538 52.037 0.013 0.000 1.047 49 A CB -0.013 18.993 19.000 0.009 0.000 1.147 49 A HN 0.207 nan 8.150 nan 0.000 0.489 50 R N -0.408 120.103 120.500 0.018 0.000 2.679 50 R HA 0.303 4.643 4.340 -0.000 0.000 0.268 50 R C -0.578 175.740 176.300 0.030 0.000 1.044 50 R CA -0.036 56.075 56.100 0.019 0.000 1.105 50 R CB 0.582 30.894 30.300 0.020 0.000 0.989 50 R HN 0.393 nan 8.270 nan 0.000 0.447 51 L N 2.907 124.146 121.223 0.026 0.000 2.316 51 L HA 0.211 4.551 4.340 -0.000 0.000 0.280 51 L C -0.384 176.524 176.870 0.064 0.000 1.006 51 L CA -0.471 54.395 54.840 0.043 0.000 0.836 51 L CB 1.002 43.074 42.059 0.022 0.000 1.221 51 L HN 0.505 nan 8.230 nan 0.000 0.418 52 H N 6.860 125.943 119.070 0.022 0.000 2.928 52 H HA 0.149 4.705 4.556 -0.000 0.000 0.338 52 H C -1.844 173.516 175.328 0.053 0.000 1.047 52 H CA -0.962 55.113 56.048 0.045 0.000 1.435 52 H CB 1.531 31.331 29.762 0.062 0.000 1.428 52 H HN 0.532 nan 8.280 nan 0.000 0.590 53 P HA -0.188 nan 4.420 nan 0.000 0.218 53 P C 1.217 178.696 177.300 0.298 0.000 1.148 53 P CA 1.160 64.333 63.100 0.122 0.000 0.822 53 P CB -0.077 31.642 31.700 0.032 0.000 0.784 54 Y N 0.826 121.378 120.300 0.419 0.000 2.314 54 Y HA -0.086 4.464 4.550 -0.000 0.000 0.293 54 Y C 2.268 178.205 175.900 0.062 0.000 1.129 54 Y CA 1.373 59.599 58.100 0.210 0.000 1.201 54 Y CB -1.015 37.537 38.460 0.154 0.000 0.999 54 Y HN -0.092 nan 8.280 nan 0.000 0.541 55 T N 0.130 114.736 114.554 0.087 0.000 2.708 55 T HA -0.202 4.147 4.350 -0.000 0.000 0.266 55 T C 2.168 176.784 174.700 -0.139 0.000 1.037 55 T CA 1.524 63.577 62.100 -0.079 0.000 1.146 55 T CB -0.698 68.172 68.868 0.003 0.000 0.865 55 T HN 0.418 nan 8.240 nan 0.000 0.435 56 A N 1.394 124.181 122.820 -0.056 0.000 1.902 56 A HA 0.145 4.465 4.320 -0.000 0.000 0.217 56 A C 2.629 180.110 177.584 -0.172 0.000 1.181 56 A CA 1.864 53.847 52.037 -0.089 0.000 0.623 56 A CB -1.073 17.910 19.000 -0.028 0.000 0.818 56 A HN 0.510 nan 8.150 nan 0.000 0.443 57 A N -0.698 122.018 122.820 -0.172 0.000 1.898 57 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 57 A C 2.243 179.405 177.584 -0.703 0.000 1.181 57 A CA 1.708 53.598 52.037 -0.244 0.000 0.620 57 A CB -0.847 18.148 19.000 -0.008 0.000 0.819 57 A HN 0.351 nan 8.150 nan 0.000 0.442 58 V N -0.204 119.186 119.914 -0.874 0.000 2.270 58 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 58 V C 3.079 178.654 176.094 -0.865 0.000 1.043 58 V CA 1.978 63.544 62.300 -1.223 0.000 1.014 58 V CB -1.187 30.158 31.823 -0.797 0.000 0.645 58 V HN 0.604 nan 8.190 nan 0.000 0.447 59 A N -0.286 122.238 122.820 -0.494 0.000 1.902 59 A HA -0.221 4.098 4.320 -0.000 0.000 0.217 59 A C 2.360 179.762 177.584 -0.303 0.000 1.181 59 A CA 1.783 53.628 52.037 -0.321 0.000 0.623 59 A CB -0.514 18.367 19.000 -0.199 0.000 0.818 59 A HN 0.491 nan 8.150 nan 0.000 0.443 60 R N -0.960 119.360 120.500 -0.300 0.000 2.096 60 R HA -0.108 4.231 4.340 -0.000 0.000 0.235 60 R C 2.385 178.525 176.300 -0.266 0.000 1.127 60 R CA 1.136 57.100 56.100 -0.226 0.000 0.968 60 R CB -0.582 29.617 30.300 -0.167 0.000 0.861 60 R HN 0.546 nan 8.270 nan 0.000 0.440 61 G N 0.287 108.800 108.800 -0.477 0.000 2.402 61 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 61 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 61 G C 1.454 176.195 174.900 -0.265 0.000 1.162 61 G CA 0.588 45.417 45.100 -0.452 0.000 0.777 61 G HN 0.121 nan 8.290 nan 0.000 0.539 62 V N 1.053 120.721 119.914 -0.410 0.000 2.332 62 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 62 V C 3.123 179.209 176.094 -0.013 0.000 1.055 62 V CA 2.251 64.509 62.300 -0.071 0.000 1.038 62 V CB -0.559 31.210 31.823 -0.090 0.000 0.651 62 V HN 0.356 nan 8.190 nan 0.000 0.450 63 S N -0.883 114.764 115.700 -0.088 0.000 2.368 63 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 63 S C 2.033 176.585 174.600 -0.081 0.000 1.030 63 S CA 1.728 59.888 58.200 -0.066 0.000 0.999 63 S CB -0.284 62.864 63.200 -0.087 0.000 0.844 63 S HN 0.738 nan 8.310 nan 0.000 0.459 64 E N 0.111 120.222 120.200 -0.149 0.000 2.150 64 E HA -0.146 4.203 4.350 -0.000 0.000 0.193 64 E C 0.447 176.782 176.600 -0.441 0.000 0.985 64 E CA 0.827 57.037 56.400 -0.318 0.000 0.814 64 E CB 0.068 29.506 29.700 -0.437 0.000 0.752 64 E HN 0.561 nan 8.360 nan 0.000 0.466 65 H N -1.297 117.837 119.070 0.106 0.000 2.475 65 H HA 0.312 4.867 4.556 -0.000 0.000 0.276 65 H C 1.093 176.530 175.328 0.182 0.000 1.126 65 H CA 0.417 56.579 56.048 0.190 0.000 1.023 65 H CB 0.854 30.809 29.762 0.322 0.000 1.669 65 H HN 0.179 nan 8.280 nan 0.000 0.573 66 A N 1.235 124.151 122.820 0.160 0.000 1.883 66 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 66 A C 2.564 180.235 177.584 0.145 0.000 1.186 66 A CA 1.898 54.014 52.037 0.131 0.000 0.624 66 A CB -0.542 18.498 19.000 0.066 0.000 0.822 66 A HN 0.434 nan 8.150 nan 0.000 0.444 67 A N -1.626 121.280 122.820 0.142 0.000 1.898 67 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 67 A C 2.105 179.811 177.584 0.204 0.000 1.181 67 A CA 1.719 53.840 52.037 0.141 0.000 0.620 67 A CB -0.976 18.090 19.000 0.110 0.000 0.819 67 A HN 0.802 nan 8.150 nan 0.000 0.442 68 H N -0.550 118.598 119.070 0.130 0.000 2.353 68 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 68 H C 2.020 177.423 175.328 0.125 0.000 1.090 68 H CA 1.564 57.689 56.048 0.128 0.000 1.327 68 H CB -0.050 29.808 29.762 0.161 0.000 1.383 68 H HN 0.464 nan 8.280 nan 0.000 0.508 69 I N 0.868 121.516 120.570 0.131 0.000 2.163 69 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 69 I C 2.017 178.167 176.117 0.055 0.000 1.085 69 I CA 1.459 62.788 61.300 0.048 0.000 1.347 69 I CB -0.231 37.857 38.000 0.145 0.000 1.044 69 I HN 0.269 nan 8.210 nan 0.000 0.408 70 D N 0.374 120.831 120.400 0.094 0.000 2.144 70 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 70 D C 1.744 178.093 176.300 0.083 0.000 0.984 70 D CA 1.310 55.363 54.000 0.089 0.000 0.834 70 D CB -0.333 40.521 40.800 0.090 0.000 0.955 70 D HN 0.348 nan 8.370 nan 0.000 0.465 71 D N -0.333 120.122 120.400 0.092 0.000 2.117 71 D HA -0.068 4.571 4.640 -0.000 0.000 0.198 71 D C 2.106 178.448 176.300 0.070 0.000 0.982 71 D CA 0.630 54.683 54.000 0.089 0.000 0.828 71 D CB -0.012 40.866 40.800 0.130 0.000 0.967 71 D HN 0.106 nan 8.370 nan 0.000 0.464 72 L N 0.021 121.267 121.223 0.038 0.000 2.093 72 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 72 L C 2.444 179.387 176.870 0.121 0.000 1.085 72 L CA 0.618 55.490 54.840 0.054 0.000 0.755 72 L CB -0.315 41.698 42.059 -0.077 0.000 0.904 72 L HN 0.183 nan 8.230 nan 0.000 0.435 73 I N -0.652 119.964 120.570 0.077 0.000 2.202 73 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 73 I C 2.486 178.664 176.117 0.103 0.000 1.091 73 I CA 1.502 62.855 61.300 0.090 0.000 1.368 73 I CB -0.503 37.548 38.000 0.084 0.000 1.058 73 I HN 0.198 nan 8.210 nan 0.000 0.410 74 T N 0.773 115.380 114.554 0.089 0.000 2.788 74 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 74 T C 1.975 176.692 174.700 0.029 0.000 1.044 74 T CA 1.393 63.542 62.100 0.083 0.000 1.139 74 T CB -0.296 68.619 68.868 0.077 0.000 0.867 74 T HN 0.481 nan 8.240 nan 0.000 0.454 75 A N 0.744 123.546 122.820 -0.030 0.000 2.067 75 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 75 A C 1.571 178.889 177.584 -0.443 0.000 1.158 75 A CA 1.048 52.958 52.037 -0.211 0.000 0.661 75 A CB -0.399 18.450 19.000 -0.252 0.000 0.801 75 A HN 0.589 nan 8.150 nan 0.000 0.452 76 H N -1.343 117.723 119.070 -0.007 0.000 2.486 76 H HA 0.343 4.899 4.556 -0.000 0.000 0.284 76 H C 0.477 175.775 175.328 -0.050 0.000 1.103 76 H CA -0.104 55.920 56.048 -0.039 0.000 1.089 76 H CB 0.263 29.985 29.762 -0.067 0.000 1.603 76 H HN 0.356 nan 8.280 nan 0.000 0.557 77 L N 0.105 121.353 121.223 0.041 0.000 2.700 77 L HA 0.170 4.510 4.340 -0.000 0.000 0.234 77 L C 0.549 177.426 176.870 0.012 0.000 1.156 77 L CA 0.077 54.951 54.840 0.057 0.000 0.946 77 L CB 0.174 42.346 42.059 0.188 0.000 1.216 77 L HN 0.087 nan 8.230 nan 0.000 0.493 78 R N 0.523 121.021 120.500 -0.005 0.000 3.301 78 R HA -0.262 4.077 4.340 -0.000 0.000 0.249 78 R C 1.041 177.377 176.300 0.061 0.000 0.964 78 R CA 0.396 56.492 56.100 -0.006 0.000 0.653 78 R CB -1.998 28.269 30.300 -0.055 0.000 1.043 78 R HN 0.657 nan 8.270 nan 0.000 0.454 79 G N -2.462 106.417 108.800 0.131 0.000 2.278 79 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.210 79 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.210 79 G C -0.185 174.928 174.900 0.356 0.000 1.000 79 G CA -0.174 45.053 45.100 0.212 0.000 0.635 79 G HN 0.208 nan 8.290 nan 0.000 0.495 80 W N 2.513 123.842 121.300 0.048 0.000 2.215 80 W HA 0.637 5.297 4.660 -0.000 0.000 0.342 80 W C 1.101 177.650 176.519 0.050 0.000 1.237 80 W CA 0.354 57.731 57.345 0.053 0.000 1.283 80 W CB 0.583 30.093 29.460 0.084 0.000 1.131 80 W HN 0.358 nan 8.180 nan 0.000 0.606 81 T N 0.079 114.752 114.554 0.198 0.000 2.907 81 T HA 0.249 4.599 4.350 -0.000 0.000 0.284 81 T C 0.697 175.490 174.700 0.156 0.000 1.004 81 T CA -0.836 61.338 62.100 0.124 0.000 1.063 81 T CB 1.467 70.356 68.868 0.035 0.000 0.992 81 T HN 0.256 nan 8.240 nan 0.000 0.483 82 L N 1.760 123.068 121.223 0.141 0.000 2.127 82 L HA -0.060 4.280 4.340 -0.000 0.000 0.211 82 L C 2.325 179.263 176.870 0.113 0.000 1.089 82 L CA 2.002 56.932 54.840 0.151 0.000 0.757 82 L CB -1.008 41.124 42.059 0.122 0.000 0.899 82 L HN 0.955 nan 8.230 nan 0.000 0.434 83 D N -1.264 119.174 120.400 0.063 0.000 2.263 83 D HA -0.236 4.404 4.640 -0.000 0.000 0.208 83 D C 1.798 178.098 176.300 0.000 0.000 0.971 83 D CA 0.883 54.901 54.000 0.030 0.000 0.867 83 D CB -0.325 40.480 40.800 0.007 0.000 0.929 83 D HN 0.376 nan 8.370 nan 0.000 0.492 84 R N -0.022 120.460 120.500 -0.031 0.000 2.236 84 R HA 0.167 4.507 4.340 -0.000 0.000 0.208 84 R C 0.964 177.229 176.300 -0.058 0.000 1.036 84 R CA 0.022 56.037 56.100 -0.141 0.000 1.001 84 R CB 0.114 30.176 30.300 -0.398 0.000 0.896 84 R HN 0.292 nan 8.270 nan 0.000 0.464 85 L N 2.069 123.344 121.223 0.088 0.000 2.453 85 L HA 0.207 4.547 4.340 -0.000 0.000 0.261 85 L C -1.981 174.931 176.870 0.069 0.000 1.179 85 L CA -2.057 52.858 54.840 0.126 0.000 0.813 85 L CB -0.102 42.081 42.059 0.206 0.000 1.110 85 L HN -0.216 nan 8.230 nan 0.000 0.466 86 P HA 0.043 nan 4.420 nan 0.000 0.269 86 P C 0.081 177.430 177.300 0.082 0.000 1.209 86 P CA -0.111 63.016 63.100 0.045 0.000 0.776 86 P CB 0.846 32.554 31.700 0.014 0.000 0.876 87 A N 2.866 125.755 122.820 0.116 0.000 1.908 87 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 87 A C 2.130 179.795 177.584 0.135 0.000 1.181 87 A CA 2.098 54.245 52.037 0.185 0.000 0.627 87 A CB -1.546 17.686 19.000 0.387 0.000 0.818 87 A HN 0.462 nan 8.150 nan 0.000 0.445 88 V N 0.306 120.230 119.914 0.017 0.000 2.515 88 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 88 V C 1.803 177.921 176.094 0.039 0.000 1.058 88 V CA 2.664 64.941 62.300 -0.040 0.000 1.064 88 V CB -0.635 31.102 31.823 -0.144 0.000 0.675 88 V HN 0.564 nan 8.190 nan 0.000 0.461 89 D N -0.363 120.082 120.400 0.075 0.000 2.149 89 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 89 D C 2.194 178.599 176.300 0.174 0.000 0.972 89 D CA 1.279 55.366 54.000 0.145 0.000 0.835 89 D CB -0.265 40.639 40.800 0.173 0.000 0.966 89 D HN 0.467 nan 8.370 nan 0.000 0.476 90 R N 0.980 121.574 120.500 0.158 0.000 2.073 90 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 90 R C 2.093 178.465 176.300 0.121 0.000 1.134 90 R CA 1.599 57.790 56.100 0.151 0.000 0.952 90 R CB -0.148 30.236 30.300 0.140 0.000 0.850 90 R HN 0.078 nan 8.270 nan 0.000 0.433 91 A N 0.989 123.875 122.820 0.111 0.000 1.902 91 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 91 A C 2.191 179.817 177.584 0.069 0.000 1.181 91 A CA 1.494 53.585 52.037 0.089 0.000 0.623 91 A CB -0.518 18.540 19.000 0.096 0.000 0.818 91 A HN 0.390 nan 8.150 nan 0.000 0.443 92 I N -0.306 120.306 120.570 0.069 0.000 2.179 92 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 92 I C 2.348 178.505 176.117 0.068 0.000 1.088 92 I CA 1.194 62.529 61.300 0.060 0.000 1.357 92 I CB -0.307 37.731 38.000 0.064 0.000 1.051 92 I HN 0.294 nan 8.210 nan 0.000 0.409 93 L N -0.010 121.263 121.223 0.082 0.000 2.083 93 L HA -0.192 4.147 4.340 -0.000 0.000 0.209 93 L C 2.712 179.626 176.870 0.073 0.000 1.083 93 L CA 1.328 56.206 54.840 0.063 0.000 0.752 93 L CB -0.549 41.552 42.059 0.070 0.000 0.899 93 L HN 0.166 nan 8.230 nan 0.000 0.433 94 R N -0.699 119.853 120.500 0.087 0.000 2.075 94 R HA -0.102 4.237 4.340 -0.000 0.000 0.232 94 R C 2.288 178.664 176.300 0.128 0.000 1.126 94 R CA 1.033 57.194 56.100 0.101 0.000 0.963 94 R CB -0.452 29.900 30.300 0.087 0.000 0.858 94 R HN 0.140 nan 8.270 nan 0.000 0.435 95 V N 0.501 120.472 119.914 0.096 0.000 2.287 95 V HA -0.278 3.841 4.120 -0.000 0.000 0.248 95 V C 2.144 178.350 176.094 0.186 0.000 1.053 95 V CA 2.101 64.467 62.300 0.110 0.000 1.027 95 V CB -0.366 31.483 31.823 0.043 0.000 0.646 95 V HN 0.309 nan 8.190 nan 0.000 0.447 96 S N -0.385 115.387 115.700 0.120 0.000 2.368 96 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 96 S C 1.978 176.623 174.600 0.075 0.000 1.029 96 S CA 1.430 59.687 58.200 0.094 0.000 0.988 96 S CB -0.146 63.081 63.200 0.045 0.000 0.838 96 S HN 0.384 nan 8.310 nan 0.000 0.462 97 V N 0.253 120.208 119.914 0.069 0.000 2.427 97 V HA -0.162 3.957 4.120 -0.000 0.000 0.248 97 V C 1.842 177.970 176.094 0.057 0.000 1.051 97 V CA 1.560 63.872 62.300 0.021 0.000 1.048 97 V CB -0.719 31.107 31.823 0.005 0.000 0.666 97 V HN 0.693 nan 8.190 nan 0.000 0.456 98 W N 1.368 122.680 121.300 0.020 0.000 2.338 98 W HA -0.191 4.469 4.660 -0.000 0.000 0.304 98 W C 2.352 178.914 176.519 0.071 0.000 1.212 98 W CA 2.100 59.495 57.345 0.084 0.000 1.264 98 W CB -0.076 29.435 29.460 0.085 0.000 1.142 98 W HN 0.280 nan 8.180 nan 0.000 0.512 99 E N 0.020 120.269 120.200 0.082 0.000 2.106 99 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 99 E C 2.236 178.699 176.600 -0.228 0.000 0.984 99 E CA 1.570 57.899 56.400 -0.118 0.000 0.806 99 E CB -0.614 29.171 29.700 0.142 0.000 0.750 99 E HN 0.364 nan 8.360 nan 0.000 0.458 100 L N 0.614 121.741 121.223 -0.160 0.000 2.083 100 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 100 L C 2.424 179.119 176.870 -0.292 0.000 1.083 100 L CA 0.966 55.696 54.840 -0.184 0.000 0.752 100 L CB -0.327 41.644 42.059 -0.146 0.000 0.899 100 L HN 0.168 nan 8.230 nan 0.000 0.433 101 L N -1.566 119.408 121.223 -0.416 0.000 2.095 101 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 101 L C 1.855 178.195 176.870 -0.882 0.000 1.080 101 L CA 0.823 55.272 54.840 -0.651 0.000 0.759 101 L CB -0.286 41.287 42.059 -0.810 0.000 0.914 101 L HN 0.363 nan 8.230 nan 0.000 0.439 102 H N -1.438 117.224 119.070 -0.679 0.000 2.923 102 H HA 0.404 4.959 4.556 -0.000 0.000 0.268 102 H C 0.138 175.066 175.328 -0.667 0.000 1.148 102 H CA 0.193 55.806 56.048 -0.726 0.000 1.146 102 H CB 0.873 30.021 29.762 -1.023 0.000 1.607 102 H HN 0.129 nan 8.280 nan 0.000 0.566 103 A N 1.281 123.822 122.820 -0.464 0.000 3.047 103 A HA 0.581 4.900 4.320 -0.000 0.000 0.337 103 A C 1.469 178.987 177.584 -0.109 0.000 1.143 103 A CA 0.067 51.986 52.037 -0.198 0.000 0.905 103 A CB -0.135 18.831 19.000 -0.056 0.000 1.088 103 A HN 0.273 nan 8.150 nan 0.000 0.488 104 A N 1.146 123.910 122.820 -0.093 0.000 2.070 104 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 104 A C 1.692 179.249 177.584 -0.044 0.000 1.159 104 A CA 1.671 53.665 52.037 -0.072 0.000 0.656 104 A CB -0.290 18.675 19.000 -0.058 0.000 0.800 104 A HN 0.767 nan 8.150 nan 0.000 0.453 105 D N -0.288 120.095 120.400 -0.027 0.000 2.312 105 D HA -0.027 4.613 4.640 -0.000 0.000 0.211 105 D C 0.247 176.530 176.300 -0.028 0.000 0.964 105 D CA 0.594 54.579 54.000 -0.025 0.000 0.877 105 D CB -0.385 40.401 40.800 -0.022 0.000 0.924 105 D HN 0.196 nan 8.370 nan 0.000 0.515 106 V N 2.624 122.524 119.914 -0.023 0.000 2.348 106 V HA 0.237 4.357 4.120 -0.000 0.000 0.270 106 V C -2.121 173.960 176.094 -0.022 0.000 1.037 106 V CA -1.565 60.727 62.300 -0.013 0.000 0.872 106 V CB 0.944 32.781 31.823 0.022 0.000 1.002 106 V HN -0.053 nan 8.190 nan 0.000 0.464 107 P HA 0.074 nan 4.420 nan 0.000 0.265 107 P C 0.897 178.180 177.300 -0.029 0.000 1.187 107 P CA 0.094 63.178 63.100 -0.028 0.000 0.766 107 P CB 0.731 32.418 31.700 -0.023 0.000 0.820 108 E N 3.617 123.792 120.200 -0.042 0.000 2.085 108 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 108 E C -0.801 175.776 176.600 -0.038 0.000 0.994 108 E CA 1.644 58.016 56.400 -0.047 0.000 0.801 108 E CB -1.470 28.192 29.700 -0.062 0.000 0.743 108 E HN 0.544 nan 8.360 nan 0.000 0.453 109 P HA -0.135 nan 4.420 nan 0.000 0.218 109 P C 1.412 178.703 177.300 -0.016 0.000 1.148 109 P CA 0.924 64.008 63.100 -0.027 0.000 0.822 109 P CB 0.121 31.805 31.700 -0.026 0.000 0.784 110 V N -0.668 119.241 119.914 -0.009 0.000 2.358 110 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 110 V C 2.413 178.520 176.094 0.022 0.000 1.047 110 V CA 1.558 63.862 62.300 0.005 0.000 1.035 110 V CB -1.102 30.725 31.823 0.006 0.000 0.658 110 V HN -0.035 nan 8.190 nan 0.000 0.452 111 V N -0.057 119.867 119.914 0.017 0.000 2.287 111 V HA -0.245 3.874 4.120 -0.000 0.000 0.248 111 V C 2.419 178.527 176.094 0.024 0.000 1.053 111 V CA 2.124 64.444 62.300 0.033 0.000 1.027 111 V CB -0.501 31.329 31.823 0.012 0.000 0.646 111 V HN 0.420 nan 8.190 nan 0.000 0.447 112 V N 0.274 120.187 119.914 -0.003 0.000 2.358 112 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 112 V C 2.285 178.381 176.094 0.003 0.000 1.047 112 V CA 2.306 64.599 62.300 -0.012 0.000 1.035 112 V CB -0.710 31.091 31.823 -0.036 0.000 0.658 112 V HN 0.624 nan 8.190 nan 0.000 0.452 113 D N -0.178 120.226 120.400 0.007 0.000 2.144 113 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 113 D C 2.201 178.524 176.300 0.038 0.000 0.984 113 D CA 1.026 55.033 54.000 0.012 0.000 0.834 113 D CB 0.014 40.816 40.800 0.003 0.000 0.955 113 D HN 0.337 nan 8.370 nan 0.000 0.465 114 E N 0.018 120.257 120.200 0.065 0.000 2.072 114 E HA -0.123 4.226 4.350 -0.000 0.000 0.191 114 E C 2.123 178.797 176.600 0.123 0.000 0.985 114 E CA 0.957 57.435 56.400 0.130 0.000 0.801 114 E CB -0.426 29.366 29.700 0.153 0.000 0.750 114 E HN 0.381 nan 8.360 nan 0.000 0.452 115 A N 1.027 123.892 122.820 0.075 0.000 1.902 115 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 115 A C 2.609 180.229 177.584 0.061 0.000 1.181 115 A CA 1.431 53.504 52.037 0.061 0.000 0.623 115 A CB -0.669 18.350 19.000 0.032 0.000 0.818 115 A HN 0.135 nan 8.150 nan 0.000 0.443 116 V N 0.019 119.960 119.914 0.046 0.000 2.343 116 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 116 V C 2.733 178.858 176.094 0.052 0.000 1.051 116 V CA 2.033 64.356 62.300 0.039 0.000 1.036 116 V CB -0.671 31.163 31.823 0.018 0.000 0.654 116 V HN 0.554 nan 8.190 nan 0.000 0.451 117 Q N -0.451 119.389 119.800 0.067 0.000 2.119 117 Q HA -0.056 4.284 4.340 -0.000 0.000 0.201 117 Q C 2.274 178.360 176.000 0.143 0.000 0.972 117 Q CA 1.376 57.223 55.803 0.073 0.000 0.847 117 Q CB -0.389 28.360 28.738 0.019 0.000 0.903 117 Q HN 0.549 nan 8.270 nan 0.000 0.433 118 L N 0.210 121.543 121.223 0.182 0.000 2.046 118 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 118 L C 2.478 179.391 176.870 0.072 0.000 1.077 118 L CA 1.174 56.089 54.840 0.124 0.000 0.747 118 L CB -0.686 41.410 42.059 0.061 0.000 0.896 118 L HN 0.109 nan 8.230 nan 0.000 0.432 119 A N 0.096 122.957 122.820 0.067 0.000 1.902 119 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 119 A C 2.339 179.950 177.584 0.045 0.000 1.181 119 A CA 1.718 53.790 52.037 0.058 0.000 0.623 119 A CB -0.368 18.677 19.000 0.076 0.000 0.818 119 A HN 0.315 nan 8.150 nan 0.000 0.443 120 K N -0.402 120.026 120.400 0.046 0.000 2.063 120 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 120 K C 1.960 178.577 176.600 0.029 0.000 1.048 120 K CA 1.814 58.121 56.287 0.032 0.000 0.928 120 K CB -0.180 32.335 32.500 0.025 0.000 0.713 120 K HN 0.641 nan 8.250 nan 0.000 0.442 121 E N 0.160 120.386 120.200 0.043 0.000 2.158 121 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 121 E C 1.707 178.317 176.600 0.017 0.000 0.982 121 E CA 0.783 57.206 56.400 0.040 0.000 0.823 121 E CB 0.225 29.974 29.700 0.081 0.000 0.766 121 E HN 0.228 nan 8.360 nan 0.000 0.468 122 L N -0.834 120.394 121.223 0.008 0.000 2.642 122 L HA 0.204 4.543 4.340 -0.000 0.000 0.233 122 L C 1.316 178.166 176.870 -0.034 0.000 1.077 122 L CA -0.212 54.613 54.840 -0.024 0.000 0.879 122 L CB 0.731 42.765 42.059 -0.041 0.000 1.151 122 L HN -0.083 nan 8.230 nan 0.000 0.495 123 S N -0.819 114.874 115.700 -0.011 0.000 2.788 123 S HA 0.454 4.924 4.470 -0.000 0.000 0.291 123 S C 0.185 174.783 174.600 -0.003 0.000 1.061 123 S CA -0.105 58.088 58.200 -0.011 0.000 0.923 123 S CB 1.015 64.221 63.200 0.010 0.000 1.339 123 S HN 0.251 nan 8.310 nan 0.000 0.591 124 T N 0.474 115.028 114.554 0.001 0.000 2.816 124 T HA 0.278 4.627 4.350 -0.000 0.000 0.282 124 T C 0.524 175.231 174.700 0.012 0.000 0.993 124 T CA 0.105 62.205 62.100 0.001 0.000 0.994 124 T CB 0.251 69.115 68.868 -0.006 0.000 1.025 124 T HN 0.645 nan 8.240 nan 0.000 0.529 125 D N -0.267 120.138 120.400 0.009 0.000 2.312 125 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 125 D C 1.134 177.447 176.300 0.021 0.000 0.964 125 D CA 0.697 54.705 54.000 0.014 0.000 0.877 125 D CB -0.356 40.450 40.800 0.010 0.000 0.924 125 D HN 0.732 nan 8.370 nan 0.000 0.515 126 D N -0.169 120.243 120.400 0.020 0.000 2.350 126 D HA -0.018 4.622 4.640 -0.000 0.000 0.213 126 D C 1.632 177.969 176.300 0.063 0.000 1.031 126 D CA 0.255 54.273 54.000 0.030 0.000 0.861 126 D CB -0.206 40.603 40.800 0.014 0.000 0.926 126 D HN 0.160 nan 8.370 nan 0.000 0.520 127 S N 1.153 116.890 115.700 0.063 0.000 2.382 127 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 127 S C -0.788 173.905 174.600 0.155 0.000 1.027 127 S CA 0.833 59.109 58.200 0.126 0.000 0.991 127 S CB -0.732 62.521 63.200 0.088 0.000 0.823 127 S HN 0.113 nan 8.310 nan 0.000 0.469 128 P HA -0.023 nan 4.420 nan 0.000 0.215 128 P C 1.620 178.956 177.300 0.059 0.000 1.157 128 P CA 1.521 64.660 63.100 0.066 0.000 0.868 128 P CB -0.598 31.126 31.700 0.041 0.000 0.788 129 G N -1.261 107.578 108.800 0.065 0.000 2.408 129 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.217 129 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.217 129 G C 1.393 176.333 174.900 0.065 0.000 1.150 129 G CA 0.291 45.420 45.100 0.048 0.000 0.776 129 G HN 0.199 nan 8.290 nan 0.000 0.542 130 F N 2.188 122.115 119.950 -0.038 0.000 2.075 130 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 130 F C 2.724 178.497 175.800 -0.045 0.000 1.113 130 F CA 2.113 60.078 58.000 -0.058 0.000 1.218 130 F CB -0.550 38.415 39.000 -0.059 0.000 0.984 130 F HN 0.066 nan 8.300 nan 0.000 0.472 131 V N -0.423 119.426 119.914 -0.108 0.000 2.490 131 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 131 V C 2.121 178.102 176.094 -0.189 0.000 1.061 131 V CA 2.250 64.415 62.300 -0.226 0.000 1.064 131 V CB -1.610 30.198 31.823 -0.025 0.000 0.670 131 V HN 0.505 nan 8.190 nan 0.000 0.461 132 N N 2.062 120.698 118.700 -0.107 0.000 2.120 132 N HA -0.036 4.703 4.740 -0.000 0.000 0.188 132 N C 1.892 177.325 175.510 -0.128 0.000 1.024 132 N CA 2.055 55.050 53.050 -0.091 0.000 0.852 132 N CB -0.790 37.667 38.487 -0.049 0.000 1.003 132 N HN 0.541 nan 8.380 nan 0.000 0.424 133 G N -0.033 108.676 108.800 -0.152 0.000 2.433 133 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.216 133 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.216 133 G C 1.582 176.357 174.900 -0.208 0.000 1.186 133 G CA 1.124 46.130 45.100 -0.158 0.000 0.779 133 G HN 0.234 nan 8.290 nan 0.000 0.543 134 V N 1.064 120.778 119.914 -0.333 0.000 2.261 134 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 134 V C 2.925 178.878 176.094 -0.235 0.000 1.047 134 V CA 1.639 63.754 62.300 -0.309 0.000 1.015 134 V CB -0.530 31.004 31.823 -0.482 0.000 0.642 134 V HN 0.331 nan 8.190 nan 0.000 0.446 135 L N 0.443 121.537 121.223 -0.215 0.000 2.141 135 L HA -0.035 4.304 4.340 -0.000 0.000 0.209 135 L C 2.615 179.383 176.870 -0.169 0.000 1.094 135 L CA 1.429 56.165 54.840 -0.173 0.000 0.763 135 L CB -1.085 40.900 42.059 -0.123 0.000 0.908 135 L HN 0.473 nan 8.230 nan 0.000 0.437 136 G N -0.736 107.973 108.800 -0.152 0.000 2.432 136 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.219 136 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.219 136 G C 1.559 176.364 174.900 -0.158 0.000 1.135 136 G CA 0.305 45.327 45.100 -0.129 0.000 0.767 136 G HN 0.295 nan 8.290 nan 0.000 0.550 137 Q N 0.108 119.786 119.800 -0.204 0.000 2.163 137 Q HA 0.061 4.401 4.340 -0.000 0.000 0.198 137 Q C 2.921 178.598 176.000 -0.538 0.000 0.954 137 Q CA 0.616 56.255 55.803 -0.274 0.000 0.851 137 Q CB -0.589 28.049 28.738 -0.167 0.000 0.928 137 Q HN 0.415 nan 8.270 nan 0.000 0.459 138 V N 2.429 122.002 119.914 -0.569 0.000 2.343 138 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 138 V C 1.820 177.733 176.094 -0.303 0.000 1.051 138 V CA 1.483 63.454 62.300 -0.547 0.000 1.036 138 V CB -0.722 30.910 31.823 -0.319 0.000 0.654 138 V HN 0.437 nan 8.190 nan 0.000 0.451 139 M N 0.000 119.468 119.600 -0.220 0.000 2.572 139 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 139 M CA 0.000 55.209 55.300 -0.153 0.000 0.988 139 M CB 0.000 32.527 32.600 -0.122 0.000 1.302 139 M HN 0.000 nan 8.290 nan 0.000 0.411