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 2ivb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IAAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.871 125.446 120.570 0.008 0.000 2.815 2 I HA 0.132 4.304 4.170 0.003 0.000 0.291 2 I C -0.633 175.489 176.117 0.008 0.000 1.209 2 I CA 0.766 62.072 61.300 0.010 0.000 1.431 2 I CB 0.261 38.267 38.000 0.010 0.000 1.351 2 I HN 0.609 nan 8.210 nan 0.000 0.585 3 Q N 6.045 125.850 119.800 0.009 0.000 2.372 3 Q HA 0.504 4.846 4.340 0.003 0.000 0.273 3 Q C -1.155 174.849 176.000 0.006 0.000 1.078 3 Q CA -0.756 55.051 55.803 0.006 0.000 0.806 3 Q CB 2.186 30.928 28.738 0.006 0.000 1.332 3 Q HN 0.747 nan 8.270 nan 0.000 0.435 4 S N 0.813 116.515 115.700 0.003 0.000 2.569 4 S HA 0.649 5.121 4.470 0.003 0.000 0.280 4 S C -0.560 174.039 174.600 -0.002 0.000 1.111 4 S CA -0.894 57.307 58.200 0.001 0.000 0.887 4 S CB 2.440 65.640 63.200 0.001 0.000 1.095 4 S HN 0.363 nan 8.310 nan 0.000 0.476 5 Q N 0.768 120.566 119.800 -0.004 0.000 2.215 5 Q HA 0.545 4.887 4.340 0.003 0.000 0.256 5 Q C 0.579 176.575 176.000 -0.007 0.000 0.972 5 Q CA -0.565 55.235 55.803 -0.006 0.000 0.889 5 Q CB 1.785 30.518 28.738 -0.009 0.000 1.281 5 Q HN 0.941 nan 8.270 nan 0.000 0.456 6 I N -2.561 118.004 120.570 -0.007 0.000 4.655 6 I HA 0.352 4.525 4.170 0.003 0.000 0.333 6 I C 0.100 176.212 176.117 -0.008 0.000 1.312 6 I CA -0.237 61.059 61.300 -0.007 0.000 1.270 6 I CB 0.738 38.735 38.000 -0.006 0.000 1.318 6 I HN 0.253 nan 8.210 nan 0.000 0.456 7 N N 2.361 121.056 118.700 -0.008 0.000 2.483 7 N HA 0.276 5.018 4.740 0.003 0.000 0.267 7 N C 0.928 176.432 175.510 -0.010 0.000 0.998 7 N CA -0.791 52.254 53.050 -0.008 0.000 0.918 7 N CB 1.416 39.899 38.487 -0.007 0.000 1.215 7 N HN 0.293 nan 8.380 nan 0.000 0.500 8 R N 2.794 123.287 120.500 -0.012 0.000 2.200 8 R HA -0.062 4.280 4.340 0.003 0.000 0.234 8 R C 0.289 176.582 176.300 -0.013 0.000 1.127 8 R CA 0.977 57.068 56.100 -0.015 0.000 0.989 8 R CB -0.288 30.001 30.300 -0.018 0.000 0.869 8 R HN 0.361 nan 8.270 nan 0.000 0.459 9 N N 1.344 120.038 118.700 -0.010 0.000 2.223 9 N HA -0.081 4.661 4.740 0.003 0.000 0.185 9 N C 1.815 177.321 175.510 -0.007 0.000 1.016 9 N CA 1.294 54.339 53.050 -0.008 0.000 0.863 9 N CB -0.147 38.336 38.487 -0.006 0.000 0.983 9 N HN 0.335 nan 8.380 nan 0.000 0.429 10 I N 0.773 121.339 120.570 -0.007 0.000 2.142 10 I HA -0.223 3.949 4.170 0.003 0.000 0.240 10 I C 2.199 178.312 176.117 -0.006 0.000 1.078 10 I CA 1.035 62.331 61.300 -0.006 0.000 1.343 10 I CB -0.124 37.873 38.000 -0.005 0.000 1.046 10 I HN 0.052 nan 8.210 nan 0.000 0.405 11 R N 0.661 121.155 120.500 -0.010 0.000 2.148 11 R HA 0.014 4.356 4.340 0.003 0.000 0.223 11 R C 2.207 178.500 176.300 -0.011 0.000 1.088 11 R CA 0.943 57.035 56.100 -0.012 0.000 0.985 11 R CB -0.521 29.768 30.300 -0.019 0.000 0.880 11 R HN 0.420 nan 8.270 nan 0.000 0.451 12 L N 0.484 121.700 121.223 -0.011 0.000 2.109 12 L HA -0.138 4.204 4.340 0.003 0.000 0.207 12 L C 1.744 178.613 176.870 -0.002 0.000 1.086 12 L CA 1.019 55.854 54.840 -0.008 0.000 0.760 12 L CB -0.416 41.637 42.059 -0.010 0.000 0.910 12 L HN 0.020 nan 8.230 nan 0.000 0.437 13 D N 0.284 120.683 120.400 -0.002 0.000 2.123 13 D HA -0.195 4.447 4.640 0.003 0.000 0.196 13 D C 2.056 178.358 176.300 0.003 0.000 0.992 13 D CA 1.129 55.130 54.000 0.001 0.000 0.833 13 D CB -0.141 40.658 40.800 -0.000 0.000 0.954 13 D HN 0.121 nan 8.370 nan 0.000 0.455 14 L N 0.948 122.172 121.223 0.002 0.000 2.046 14 L HA -0.057 4.285 4.340 0.003 0.000 0.208 14 L C 2.097 178.973 176.870 0.010 0.000 1.077 14 L CA 1.768 56.611 54.840 0.004 0.000 0.747 14 L CB -0.915 41.145 42.059 0.002 0.000 0.896 14 L HN -0.024 nan 8.230 nan 0.000 0.432 15 A N -0.557 122.269 122.820 0.009 0.000 1.917 15 A HA -0.255 4.067 4.320 0.003 0.000 0.219 15 A C 1.996 179.597 177.584 0.029 0.000 1.182 15 A CA 2.050 54.099 52.037 0.021 0.000 0.633 15 A CB -0.923 18.084 19.000 0.013 0.000 0.819 15 A HN 0.566 nan 8.150 nan 0.000 0.448 16 D N 0.029 120.441 120.400 0.020 0.000 2.117 16 D HA -0.061 4.581 4.640 0.003 0.000 0.197 16 D C 2.239 178.549 176.300 0.017 0.000 0.987 16 D CA 1.536 55.548 54.000 0.020 0.000 0.829 16 D CB -0.512 40.296 40.800 0.013 0.000 0.961 16 D HN 0.449 nan 8.370 nan 0.000 0.460 17 A N 0.849 123.676 122.820 0.012 0.000 1.877 17 A HA -0.135 4.187 4.320 0.003 0.000 0.216 17 A C 2.397 179.986 177.584 0.008 0.000 1.186 17 A CA 0.883 52.925 52.037 0.008 0.000 0.620 17 A CB -0.767 18.237 19.000 0.006 0.000 0.822 17 A HN 0.177 nan 8.150 nan 0.000 0.443 18 I N -0.247 120.332 120.570 0.015 0.000 2.208 18 I HA -0.281 3.891 4.170 0.003 0.000 0.245 18 I C 2.280 178.404 176.117 0.012 0.000 1.097 18 I CA 1.228 62.539 61.300 0.018 0.000 1.363 18 I CB -0.270 37.751 38.000 0.036 0.000 1.051 18 I HN 0.299 nan 8.210 nan 0.000 0.413 19 L N -0.479 120.761 121.223 0.028 0.000 2.156 19 L HA -0.183 4.160 4.340 0.003 0.000 0.208 19 L C 2.455 179.321 176.870 -0.006 0.000 1.095 19 L CA 0.560 55.412 54.840 0.021 0.000 0.770 19 L CB -0.440 41.654 42.059 0.059 0.000 0.914 19 L HN 0.281 nan 8.230 nan 0.000 0.439 20 L N -0.606 120.616 121.223 -0.001 0.000 2.005 20 L HA -0.177 4.165 4.340 0.003 0.000 0.207 20 L C 2.768 179.627 176.870 -0.018 0.000 1.072 20 L CA 1.986 56.821 54.840 -0.008 0.000 0.744 20 L CB -0.654 41.404 42.059 -0.003 0.000 0.895 20 L HN 0.181 nan 8.230 nan 0.000 0.433 21 S N -0.565 115.124 115.700 -0.018 0.000 2.359 21 S HA -0.328 4.144 4.470 0.003 0.000 0.224 21 S C 2.254 176.829 174.600 -0.041 0.000 1.035 21 S CA 1.981 60.166 58.200 -0.024 0.000 1.018 21 S CB -0.473 62.716 63.200 -0.017 0.000 0.876 21 S HN 0.529 nan 8.310 nan 0.000 0.448 22 K N 0.522 120.887 120.400 -0.059 0.000 2.074 22 K HA -0.150 4.172 4.320 0.003 0.000 0.209 22 K C 2.173 178.712 176.600 -0.102 0.000 1.048 22 K CA 1.479 57.703 56.287 -0.107 0.000 0.926 22 K CB -0.616 31.778 32.500 -0.176 0.000 0.713 22 K HN 0.446 nan 8.250 nan 0.000 0.444 23 A N 1.240 124.015 122.820 -0.075 0.000 1.873 23 A HA -0.170 4.152 4.320 0.003 0.000 0.215 23 A C 1.941 179.500 177.584 -0.042 0.000 1.186 23 A CA 1.777 53.780 52.037 -0.056 0.000 0.616 23 A CB -0.409 18.571 19.000 -0.034 0.000 0.823 23 A HN 0.336 nan 8.150 nan 0.000 0.442 24 K N -0.134 120.246 120.400 -0.034 0.000 2.103 24 K HA -0.142 4.181 4.320 0.003 0.000 0.207 24 K C 1.557 178.140 176.600 -0.029 0.000 1.048 24 K CA 1.759 58.030 56.287 -0.026 0.000 0.930 24 K CB -0.145 32.343 32.500 -0.020 0.000 0.716 24 K HN 0.416 nan 8.250 nan 0.000 0.444 25 K N 0.583 120.960 120.400 -0.037 0.000 2.444 25 K HA -0.030 4.292 4.320 0.003 0.000 0.193 25 K C -0.266 176.307 176.600 -0.045 0.000 1.024 25 K CA 0.187 56.451 56.287 -0.037 0.000 1.077 25 K CB 0.261 32.738 32.500 -0.038 0.000 0.833 25 K HN 0.040 nan 8.250 nan 0.000 0.517 26 D N 1.384 121.754 120.400 -0.051 0.000 2.686 26 D HA -0.177 4.465 4.640 0.003 0.000 0.235 26 D C -1.052 175.206 176.300 -0.070 0.000 1.160 26 D CA 0.635 54.602 54.000 -0.055 0.000 0.645 26 D CB -1.009 39.769 40.800 -0.036 0.000 1.039 26 D HN 0.179 nan 8.370 nan 0.000 0.423 27 L N -0.003 121.159 121.223 -0.102 0.000 2.360 27 L HA 0.490 4.832 4.340 0.003 0.000 0.271 27 L C 1.146 177.903 176.870 -0.188 0.000 1.057 27 L CA -0.742 54.025 54.840 -0.121 0.000 0.803 27 L CB 1.617 43.602 42.059 -0.123 0.000 1.207 27 L HN 0.166 nan 8.230 nan 0.000 0.445 28 S N -0.002 115.607 115.700 -0.152 0.000 2.646 28 S HA 0.374 4.846 4.470 0.003 0.000 0.276 28 S C 0.801 175.281 174.600 -0.200 0.000 1.222 28 S CA -0.608 57.492 58.200 -0.166 0.000 1.014 28 S CB 0.774 63.953 63.200 -0.035 0.000 0.991 28 S HN 0.451 nan 8.310 nan 0.000 0.533 29 F N 1.019 120.975 119.950 0.009 0.000 2.161 29 F HA -0.054 4.475 4.527 0.004 0.000 0.300 29 F C 2.843 178.652 175.800 0.014 0.000 1.089 29 F CA 1.402 59.408 58.000 0.010 0.000 1.282 29 F CB -0.762 38.243 39.000 0.008 0.000 1.010 29 F HN 0.788 nan 8.300 nan 0.000 0.485 30 A N 0.624 123.543 122.820 0.164 0.000 1.892 30 A HA -0.278 4.044 4.320 0.003 0.000 0.218 30 A C 2.163 179.787 177.584 0.066 0.000 1.188 30 A CA 2.155 54.252 52.037 0.100 0.000 0.631 30 A CB -0.917 18.126 19.000 0.073 0.000 0.822 30 A HN 0.588 nan 8.150 nan 0.000 0.447 31 E N -0.439 119.783 120.200 0.037 0.000 2.230 31 E HA -0.039 4.313 4.350 0.003 0.000 0.192 31 E C 1.856 178.469 176.600 0.021 0.000 0.987 31 E CA 0.803 57.214 56.400 0.019 0.000 0.841 31 E CB -0.380 29.319 29.700 -0.001 0.000 0.783 31 E HN 0.617 nan 8.360 nan 0.000 0.481 32 I N 1.931 122.516 120.570 0.024 0.000 2.226 32 I HA -0.232 3.940 4.170 0.003 0.000 0.245 32 I C 2.649 178.806 176.117 0.066 0.000 1.100 32 I CA 1.365 62.687 61.300 0.037 0.000 1.374 32 I CB -0.246 37.780 38.000 0.043 0.000 1.057 32 I HN 0.221 nan 8.210 nan 0.000 0.413 33 A N -0.425 122.448 122.820 0.090 0.000 2.016 33 A HA -0.151 4.171 4.320 0.003 0.000 0.217 33 A C 0.976 178.600 177.584 0.066 0.000 1.162 33 A CA 0.417 52.509 52.037 0.092 0.000 0.662 33 A CB -0.595 18.471 19.000 0.109 0.000 0.812 33 A HN 0.403 nan 8.150 nan 0.000 0.450 34 D N -1.029 119.403 120.400 0.052 0.000 2.434 34 D HA 0.362 5.005 4.640 0.003 0.000 0.252 34 D C 1.193 177.512 176.300 0.032 0.000 1.185 34 D CA 1.634 55.657 54.000 0.038 0.000 0.886 34 D CB 0.070 40.887 40.800 0.030 0.000 1.148 34 D HN 0.525 nan 8.370 nan 0.000 0.483 35 G N 2.481 111.298 108.800 0.028 0.000 2.176 35 G HA2 -0.315 3.647 3.960 0.003 0.000 0.232 35 G HA3 -0.315 3.647 3.960 0.003 0.000 0.232 35 G C 1.081 175.996 174.900 0.025 0.000 0.986 35 G CA 0.678 45.792 45.100 0.022 0.000 0.643 35 G HN 0.748 nan 8.290 nan 0.000 0.522 36 T N -2.148 112.427 114.554 0.035 0.000 3.057 36 T HA 0.423 4.775 4.350 0.003 0.000 0.254 36 T C 2.501 177.218 174.700 0.029 0.000 1.094 36 T CA 1.742 63.866 62.100 0.040 0.000 1.088 36 T CB 0.249 69.155 68.868 0.065 0.000 0.934 36 T HN 2.177 nan 8.240 nan 0.000 0.497 37 G N 1.255 110.068 108.800 0.022 0.000 2.184 37 G HA2 -0.204 3.758 3.960 0.003 0.000 0.264 37 G HA3 -0.204 3.758 3.960 0.003 0.000 0.264 37 G C -0.109 174.790 174.900 -0.001 0.000 0.975 37 G CA 0.418 45.522 45.100 0.006 0.000 0.642 37 G HN 0.656 nan 8.290 nan 0.000 0.536 38 L N 0.216 121.455 121.223 0.025 0.000 2.334 38 L HA 0.816 5.158 4.340 0.003 0.000 0.273 38 L C 0.973 177.886 176.870 0.072 0.000 1.013 38 L CA -0.800 54.058 54.840 0.029 0.000 0.816 38 L CB 1.810 43.927 42.059 0.096 0.000 1.278 38 L HN 0.246 nan 8.230 nan 0.000 0.431 39 A N 1.092 123.954 122.820 0.070 0.000 2.483 39 A HA 0.055 4.377 4.320 0.003 0.000 0.238 39 A C 1.267 178.930 177.584 0.131 0.000 1.070 39 A CA 0.089 52.177 52.037 0.086 0.000 0.770 39 A CB 0.194 19.240 19.000 0.076 0.000 1.008 39 A HN 0.984 nan 8.150 nan 0.000 0.497 40 E N 2.254 122.510 120.200 0.093 0.000 2.118 40 E HA -0.213 4.139 4.350 0.003 0.000 0.195 40 E C 1.714 178.349 176.600 0.059 0.000 0.992 40 E CA 1.653 58.107 56.400 0.089 0.000 0.804 40 E CB -0.241 29.507 29.700 0.081 0.000 0.741 40 E HN 0.727 nan 8.360 nan 0.000 0.458 41 A N 0.419 123.270 122.820 0.051 0.000 1.969 41 A HA -0.090 4.233 4.320 0.003 0.000 0.218 41 A C 1.965 179.566 177.584 0.029 0.000 1.169 41 A CA 1.080 53.122 52.037 0.008 0.000 0.635 41 A CB -0.798 18.212 19.000 0.017 0.000 0.810 41 A HN 0.500 nan 8.150 nan 0.000 0.445 42 F N 0.615 120.555 119.950 -0.018 0.000 2.084 42 F HA -0.135 4.395 4.527 0.004 0.000 0.296 42 F C 2.281 178.076 175.800 -0.009 0.000 1.111 42 F CA 2.023 60.017 58.000 -0.010 0.000 1.224 42 F CB -0.325 38.676 39.000 0.001 0.000 0.991 42 F HN 0.024 nan 8.300 nan 0.000 0.471 43 V N 0.002 119.993 119.914 0.129 0.000 2.287 43 V HA -0.343 3.779 4.120 0.003 0.000 0.248 43 V C 2.320 178.386 176.094 -0.046 0.000 1.053 43 V CA 2.423 64.751 62.300 0.048 0.000 1.027 43 V CB -1.266 30.639 31.823 0.136 0.000 0.646 43 V HN 0.448 nan 8.190 nan 0.000 0.447 44 T N 0.608 115.129 114.554 -0.056 0.000 2.635 44 T HA -0.253 4.099 4.350 0.003 0.000 0.267 44 T C 2.072 176.636 174.700 -0.226 0.000 1.040 44 T CA 1.914 63.901 62.100 -0.188 0.000 1.156 44 T CB -0.563 68.060 68.868 -0.409 0.000 0.863 44 T HN 0.595 nan 8.240 nan 0.000 0.430 45 A N 1.369 124.042 122.820 -0.246 0.000 1.940 45 A HA 0.089 4.412 4.320 0.003 0.000 0.219 45 A C 2.635 180.063 177.584 -0.261 0.000 1.176 45 A CA 1.981 53.866 52.037 -0.254 0.000 0.631 45 A CB -1.088 17.756 19.000 -0.260 0.000 0.814 45 A HN 0.538 nan 8.150 nan 0.000 0.446 46 A N -0.281 122.337 122.820 -0.336 0.000 1.898 46 A HA -0.005 4.318 4.320 0.003 0.000 0.216 46 A C 2.129 179.639 177.584 -0.123 0.000 1.181 46 A CA 1.392 53.271 52.037 -0.264 0.000 0.620 46 A CB -0.576 18.238 19.000 -0.310 0.000 0.819 46 A HN 0.476 nan 8.150 nan 0.000 0.442 47 L N -0.654 120.526 121.223 -0.072 0.000 2.131 47 L HA -0.122 4.220 4.340 0.003 0.000 0.210 47 L C 1.818 178.683 176.870 -0.009 0.000 1.092 47 L CA 0.843 55.684 54.840 0.003 0.000 0.759 47 L CB -0.409 41.708 42.059 0.096 0.000 0.903 47 L HN 0.354 nan 8.230 nan 0.000 0.435 48 L N -0.500 120.691 121.223 -0.055 0.000 2.612 48 L HA 0.186 4.528 4.340 0.003 0.000 0.230 48 L C 1.322 178.155 176.870 -0.062 0.000 1.140 48 L CA 0.484 55.291 54.840 -0.054 0.000 0.896 48 L CB -0.309 41.694 42.059 -0.093 0.000 1.065 48 L HN 0.475 nan 8.230 nan 0.000 0.447 49 G N -0.211 108.547 108.800 -0.070 0.000 2.157 49 G HA2 -0.226 3.736 3.960 0.003 0.000 0.239 49 G HA3 -0.226 3.736 3.960 0.003 0.000 0.239 49 G C 0.723 175.575 174.900 -0.080 0.000 0.982 49 G CA -0.038 45.024 45.100 -0.063 0.000 0.650 49 G HN 0.348 nan 8.290 nan 0.000 0.527 50 Q N -0.727 119.004 119.800 -0.115 0.000 2.217 50 Q HA 0.271 4.613 4.340 0.003 0.000 0.217 50 Q C 0.809 176.718 176.000 -0.151 0.000 0.844 50 Q CA 0.665 56.397 55.803 -0.119 0.000 0.957 50 Q CB 0.867 29.532 28.738 -0.121 0.000 1.127 50 Q HN 0.664 nan 8.270 nan 0.000 0.503 51 Q N -0.545 119.127 119.800 -0.213 0.000 2.565 51 Q HA 0.714 5.056 4.340 0.003 0.000 0.294 51 Q C -1.305 174.587 176.000 -0.179 0.000 1.005 51 Q CA -0.707 54.940 55.803 -0.259 0.000 0.771 51 Q CB 1.929 30.247 28.738 -0.701 0.000 1.486 51 Q HN 0.040 nan 8.270 nan 0.000 0.422 52 A N 1.368 124.154 122.820 -0.057 0.000 2.276 52 A HA 0.657 4.979 4.320 0.003 0.000 0.316 52 A C -0.486 177.169 177.584 0.118 0.000 1.229 52 A CA -0.510 51.541 52.037 0.024 0.000 0.851 52 A CB 0.296 19.335 19.000 0.066 0.000 1.165 52 A HN 0.555 nan 8.150 nan 0.000 0.513 53 L N 3.839 125.113 121.223 0.084 0.000 2.349 53 L HA 0.302 4.644 4.340 0.003 0.000 0.275 53 L C -1.967 174.975 176.870 0.120 0.000 1.115 53 L CA -1.794 53.138 54.840 0.154 0.000 0.820 53 L CB 1.060 43.177 42.059 0.096 0.000 1.135 53 L HN 0.473 nan 8.230 nan 0.000 0.445 54 P HA -0.007 nan 4.420 nan 0.000 0.269 54 P C 0.221 177.553 177.300 0.055 0.000 1.217 54 P CA -0.099 63.043 63.100 0.071 0.000 0.783 54 P CB 0.703 32.434 31.700 0.053 0.000 0.898 55 A N 1.667 124.510 122.820 0.037 0.000 1.892 55 A HA -0.245 4.077 4.320 0.003 0.000 0.218 55 A C 1.743 179.345 177.584 0.029 0.000 1.188 55 A CA 2.169 54.223 52.037 0.029 0.000 0.631 55 A CB -1.352 17.660 19.000 0.021 0.000 0.822 55 A HN 0.499 nan 8.150 nan 0.000 0.447 56 D N -0.242 120.175 120.400 0.027 0.000 2.117 56 D HA 0.006 4.648 4.640 0.003 0.000 0.198 56 D C 2.266 178.585 176.300 0.032 0.000 0.982 56 D CA 1.490 55.505 54.000 0.025 0.000 0.828 56 D CB -0.482 40.329 40.800 0.019 0.000 0.967 56 D HN 0.420 nan 8.370 nan 0.000 0.464 57 A N 1.029 123.876 122.820 0.044 0.000 1.902 57 A HA -0.057 4.265 4.320 0.003 0.000 0.217 57 A C 2.304 179.920 177.584 0.053 0.000 1.181 57 A CA 2.209 54.280 52.037 0.058 0.000 0.623 57 A CB -0.736 18.317 19.000 0.088 0.000 0.818 57 A HN 0.230 nan 8.150 nan 0.000 0.443 58 A N -0.249 122.601 122.820 0.049 0.000 1.902 58 A HA -0.176 4.146 4.320 0.003 0.000 0.217 58 A C 2.257 179.858 177.584 0.028 0.000 1.181 58 A CA 1.573 53.633 52.037 0.038 0.000 0.623 58 A CB -0.467 18.553 19.000 0.033 0.000 0.818 58 A HN 0.550 nan 8.150 nan 0.000 0.443 59 R N -0.747 119.768 120.500 0.026 0.000 2.081 59 R HA -0.005 4.337 4.340 0.003 0.000 0.235 59 R C 2.090 178.402 176.300 0.020 0.000 1.131 59 R CA 1.309 57.421 56.100 0.020 0.000 0.960 59 R CB -0.450 29.860 30.300 0.017 0.000 0.856 59 R HN 0.504 nan 8.270 nan 0.000 0.436 60 L N 0.492 121.729 121.223 0.024 0.000 2.027 60 L HA -0.155 4.188 4.340 0.003 0.000 0.206 60 L C 2.550 179.433 176.870 0.023 0.000 1.074 60 L CA 1.198 56.052 54.840 0.023 0.000 0.745 60 L CB -0.560 41.515 42.059 0.027 0.000 0.898 60 L HN 0.155 nan 8.230 nan 0.000 0.433 61 V N -2.878 117.055 119.914 0.030 0.000 2.515 61 V HA -0.059 4.063 4.120 0.003 0.000 0.250 61 V C 2.274 178.379 176.094 0.020 0.000 1.058 61 V CA 1.717 64.034 62.300 0.029 0.000 1.064 61 V CB -1.568 30.281 31.823 0.042 0.000 0.675 61 V HN 0.399 nan 8.190 nan 0.000 0.461 62 G N -0.035 108.777 108.800 0.019 0.000 2.408 62 G HA2 -0.070 3.892 3.960 0.003 0.000 0.217 62 G HA3 -0.070 3.892 3.960 0.003 0.000 0.217 62 G C 1.715 176.620 174.900 0.008 0.000 1.150 62 G CA 1.080 46.188 45.100 0.013 0.000 0.776 62 G HN 0.851 nan 8.290 nan 0.000 0.542 63 A N 0.798 123.623 122.820 0.009 0.000 1.877 63 A HA 0.024 4.346 4.320 0.003 0.000 0.216 63 A C 2.267 179.852 177.584 0.003 0.000 1.186 63 A CA 1.897 53.938 52.037 0.006 0.000 0.620 63 A CB -0.364 18.640 19.000 0.007 0.000 0.822 63 A HN 0.341 nan 8.150 nan 0.000 0.443 64 K N -0.912 119.490 120.400 0.004 0.000 2.147 64 K HA 0.000 4.323 4.320 0.003 0.000 0.205 64 K C 1.045 177.640 176.600 -0.009 0.000 1.049 64 K CA 1.201 57.487 56.287 -0.002 0.000 0.936 64 K CB -0.195 32.304 32.500 -0.001 0.000 0.722 64 K HN 0.458 nan 8.250 nan 0.000 0.446 65 L N 0.084 121.304 121.223 -0.006 0.000 2.728 65 L HA 0.084 4.426 4.340 0.003 0.000 0.238 65 L C -0.204 176.662 176.870 -0.007 0.000 1.143 65 L CA -0.237 54.597 54.840 -0.010 0.000 0.937 65 L CB 0.304 42.358 42.059 -0.007 0.000 1.225 65 L HN 0.120 nan 8.230 nan 0.000 0.507 66 D N 1.408 121.805 120.400 -0.004 0.000 2.689 66 D HA -0.199 4.443 4.640 0.003 0.000 0.237 66 D C -0.249 176.051 176.300 -0.001 0.000 1.148 66 D CA 0.722 54.721 54.000 -0.002 0.000 0.656 66 D CB -0.786 40.011 40.800 -0.005 0.000 1.050 66 D HN 0.177 nan 8.370 nan 0.000 0.426 67 L N 0.463 121.687 121.223 0.002 0.000 2.399 67 L HA 0.362 4.704 4.340 0.003 0.000 0.266 67 L C 1.319 178.191 176.870 0.004 0.000 1.114 67 L CA -0.926 53.916 54.840 0.003 0.000 0.804 67 L CB 0.701 42.763 42.059 0.006 0.000 1.146 67 L HN 0.115 nan 8.230 nan 0.000 0.451 68 D N 0.018 120.420 120.400 0.003 0.000 2.433 68 D HA 0.033 4.675 4.640 0.003 0.000 0.255 68 D C 0.569 176.872 176.300 0.004 0.000 1.226 68 D CA -0.412 53.590 54.000 0.003 0.000 1.015 68 D CB 0.660 41.462 40.800 0.002 0.000 1.091 68 D HN 0.348 nan 8.370 nan 0.000 0.527 69 E N -0.485 119.718 120.200 0.004 0.000 2.107 69 E HA -0.107 4.245 4.350 0.003 0.000 0.191 69 E C 1.285 177.888 176.600 0.005 0.000 0.982 69 E CA 0.832 57.235 56.400 0.005 0.000 0.809 69 E CB -0.187 29.516 29.700 0.005 0.000 0.756 69 E HN 0.479 nan 8.360 nan 0.000 0.459 70 D N 0.371 120.773 120.400 0.004 0.000 2.144 70 D HA -0.063 4.579 4.640 0.003 0.000 0.199 70 D C 1.998 178.301 176.300 0.004 0.000 0.984 70 D CA 0.855 54.857 54.000 0.004 0.000 0.834 70 D CB -0.162 40.639 40.800 0.003 0.000 0.955 70 D HN -0.031 nan 8.370 nan 0.000 0.465 71 S N 0.137 115.839 115.700 0.004 0.000 2.368 71 S HA -0.079 4.393 4.470 0.003 0.000 0.225 71 S C 2.164 176.768 174.600 0.007 0.000 1.030 71 S CA 0.501 58.704 58.200 0.005 0.000 0.999 71 S CB -0.120 63.083 63.200 0.005 0.000 0.844 71 S HN 0.274 nan 8.310 nan 0.000 0.459 72 I N 0.894 121.469 120.570 0.008 0.000 2.286 72 I HA -0.167 4.005 4.170 0.003 0.000 0.248 72 I C 2.278 178.402 176.117 0.012 0.000 1.115 72 I CA 0.731 62.038 61.300 0.011 0.000 1.392 72 I CB -0.271 37.736 38.000 0.012 0.000 1.065 72 I HN 0.233 nan 8.210 nan 0.000 0.418 73 L N 0.733 121.962 121.223 0.009 0.000 2.017 73 L HA -0.189 4.153 4.340 0.003 0.000 0.208 73 L C 2.310 179.185 176.870 0.008 0.000 1.073 73 L CA 1.811 56.656 54.840 0.009 0.000 0.745 73 L CB -0.533 41.530 42.059 0.007 0.000 0.894 73 L HN 0.132 nan 8.230 nan 0.000 0.432 74 L N -1.246 119.980 121.223 0.005 0.000 2.079 74 L HA -0.272 4.070 4.340 0.003 0.000 0.210 74 L C 2.486 179.357 176.870 0.001 0.000 1.081 74 L CA 1.288 56.129 54.840 0.002 0.000 0.752 74 L CB -0.497 41.563 42.059 0.000 0.000 0.896 74 L HN 0.319 nan 8.230 nan 0.000 0.433 75 L N -0.841 120.385 121.223 0.004 0.000 2.265 75 L HA -0.232 4.110 4.340 0.003 0.000 0.215 75 L C 2.378 179.253 176.870 0.009 0.000 1.117 75 L CA 1.075 55.916 54.840 0.002 0.000 0.782 75 L CB -0.319 41.745 42.059 0.008 0.000 0.914 75 L HN 0.382 nan 8.230 nan 0.000 0.441 76 Q N -0.987 118.823 119.800 0.016 0.000 2.432 76 Q HA 0.070 4.412 4.340 0.003 0.000 0.205 76 Q C 0.509 176.522 176.000 0.020 0.000 0.945 76 Q CA 0.155 55.974 55.803 0.025 0.000 0.924 76 Q CB 0.179 28.932 28.738 0.025 0.000 1.016 76 Q HN 0.456 nan 8.270 nan 0.000 0.503 77 M N 1.339 120.945 119.600 0.010 0.000 2.238 77 M HA 0.083 4.565 4.480 0.003 0.000 0.347 77 M C -0.045 176.258 176.300 0.005 0.000 1.173 77 M CA -0.136 55.168 55.300 0.007 0.000 1.147 77 M CB 0.619 33.220 32.600 0.001 0.000 1.547 77 M HN 0.015 nan 8.290 nan 0.000 0.455 78 I N 5.430 126.005 120.570 0.008 0.000 2.587 78 I HA 0.117 4.290 4.170 0.003 0.000 0.284 78 I C -1.804 174.310 176.117 -0.005 0.000 1.134 78 I CA -2.040 59.264 61.300 0.007 0.000 1.410 78 I CB -0.534 37.473 38.000 0.011 0.000 1.392 78 I HN 0.325 nan 8.210 nan 0.000 0.545 79 P HA 0.119 nan 4.420 nan 0.000 0.276 79 P C -0.505 176.783 177.300 -0.020 0.000 1.252 79 P CA -0.742 62.344 63.100 -0.022 0.000 0.802 79 P CB 1.490 33.167 31.700 -0.038 0.000 1.035 80 L N 3.167 124.378 121.223 -0.020 0.000 2.334 80 L HA 0.223 4.566 4.340 0.003 0.000 0.286 80 L C 0.511 177.365 176.870 -0.026 0.000 1.108 80 L CA -0.179 54.649 54.840 -0.020 0.000 0.875 80 L CB -0.932 41.118 42.059 -0.016 0.000 1.246 80 L HN 0.401 nan 8.230 nan 0.000 0.439 81 R N 3.231 123.712 120.500 -0.030 0.000 2.582 81 R HA 0.590 4.932 4.340 0.003 0.000 0.271 81 R C 0.115 176.393 176.300 -0.037 0.000 1.078 81 R CA 0.110 56.186 56.100 -0.039 0.000 1.127 81 R CB 0.844 31.117 30.300 -0.045 0.000 1.038 81 R HN 0.849 nan 8.270 nan 0.000 0.500 82 G N 0.483 109.258 108.800 -0.041 0.000 2.486 82 G HA2 -0.088 3.874 3.960 0.003 0.000 0.220 82 G HA3 -0.088 3.874 3.960 0.003 0.000 0.220 82 G C 0.150 175.029 174.900 -0.034 0.000 1.313 82 G CA -0.462 44.617 45.100 -0.036 0.000 1.187 82 G HN 0.840 nan 8.290 nan 0.000 0.599 83 C N 1.361 120.637 119.300 -0.039 0.000 2.634 83 C HA 0.539 5.001 4.460 0.003 0.000 0.268 83 C C 1.385 176.360 174.990 -0.024 0.000 1.322 83 C CA -0.400 58.597 59.018 -0.036 0.000 1.737 83 C CB -1.206 26.505 27.740 -0.048 0.000 1.976 83 C HN 0.610 nan 8.230 nan 0.000 0.547 84 I N 3.051 123.608 120.570 -0.022 0.000 2.471 84 I HA 0.120 4.293 4.170 0.003 0.000 0.286 84 I C 1.442 177.548 176.117 -0.018 0.000 1.079 84 I CA 0.418 61.708 61.300 -0.017 0.000 1.398 84 I CB 0.507 38.495 38.000 -0.020 0.000 1.403 84 I HN 0.224 nan 8.210 nan 0.000 0.530 85 D N 4.114 124.505 120.400 -0.015 0.000 2.106 85 D HA -0.247 4.395 4.640 0.003 0.000 0.191 85 D C 0.653 176.942 176.300 -0.018 0.000 0.997 85 D CA 1.703 55.694 54.000 -0.015 0.000 0.834 85 D CB 0.233 41.027 40.800 -0.011 0.000 0.956 85 D HN 0.617 nan 8.370 nan 0.000 0.448 86 D N -1.690 118.696 120.400 -0.024 0.000 2.621 86 D HA 0.265 4.907 4.640 0.003 0.000 0.274 86 D C 0.018 176.294 176.300 -0.040 0.000 1.215 86 D CA -0.316 53.668 54.000 -0.027 0.000 0.810 86 D CB -0.162 40.624 40.800 -0.023 0.000 1.248 86 D HN 0.222 nan 8.370 nan 0.000 0.517 87 R N 0.014 120.490 120.500 -0.040 0.000 2.248 87 R HA -0.228 4.114 4.340 0.003 0.000 0.154 87 R C 0.064 176.296 176.300 -0.113 0.000 0.881 87 R CA 1.705 57.775 56.100 -0.050 0.000 1.877 87 R CB -1.392 28.887 30.300 -0.034 0.000 0.832 87 R HN 0.373 nan 8.270 nan 0.000 0.665 88 I N 2.647 123.118 120.570 -0.166 0.000 2.389 88 I HA 0.317 4.489 4.170 0.003 0.000 0.288 88 I C -2.262 173.758 176.117 -0.162 0.000 0.999 88 I CA -2.429 58.668 61.300 -0.338 0.000 1.129 88 I CB 1.778 39.545 38.000 -0.389 0.000 1.288 88 I HN -0.120 nan 8.210 nan 0.000 0.444 89 P HA 0.043 nan 4.420 nan 0.000 0.266 89 P C 0.760 178.102 177.300 0.070 0.000 1.195 89 P CA -0.094 63.022 63.100 0.027 0.000 0.768 89 P CB 0.565 32.325 31.700 0.100 0.000 0.838 90 T N -2.056 112.516 114.554 0.031 0.000 3.051 90 T HA 0.010 4.362 4.350 0.003 0.000 0.255 90 T C 0.500 175.215 174.700 0.024 0.000 1.085 90 T CA 0.132 62.233 62.100 0.002 0.000 1.109 90 T CB -0.534 68.325 68.868 -0.015 0.000 0.921 90 T HN 0.316 nan 8.240 nan 0.000 0.488 91 D N 2.917 123.354 120.400 0.062 0.000 2.383 91 D HA 0.221 4.863 4.640 0.003 0.000 0.252 91 D C -1.556 174.814 176.300 0.116 0.000 1.166 91 D CA -2.063 51.980 54.000 0.072 0.000 0.879 91 D CB 1.416 42.260 40.800 0.074 0.000 1.164 91 D HN -0.025 nan 8.370 nan 0.000 0.462 92 P HA -0.164 nan 4.420 nan 0.000 0.216 92 P C 1.118 178.501 177.300 0.137 0.000 1.153 92 P CA 1.372 64.536 63.100 0.107 0.000 0.858 92 P CB 0.123 31.854 31.700 0.052 0.000 0.789 93 T N -0.909 113.715 114.554 0.117 0.000 2.684 93 T HA -0.162 4.190 4.350 0.003 0.000 0.267 93 T C 1.799 176.629 174.700 0.217 0.000 1.036 93 T CA 1.562 63.744 62.100 0.136 0.000 1.148 93 T CB -0.779 68.169 68.868 0.134 0.000 0.863 93 T HN 0.121 nan 8.240 nan 0.000 0.436 94 M N -0.408 119.329 119.600 0.229 0.000 2.200 94 M HA 0.002 4.484 4.480 0.003 0.000 0.265 94 M C 2.208 178.668 176.300 0.267 0.000 1.066 94 M CA 1.367 56.840 55.300 0.288 0.000 1.127 94 M CB -0.473 32.231 32.600 0.173 0.000 1.379 94 M HN 0.210 nan 8.290 nan 0.000 0.420 95 Y N 1.617 121.990 120.300 0.121 0.000 2.165 95 Y HA -0.249 4.299 4.550 -0.003 0.000 0.286 95 Y C 2.371 178.335 175.900 0.106 0.000 1.155 95 Y CA 1.685 59.854 58.100 0.114 0.000 1.164 95 Y CB -0.124 38.372 38.460 0.061 0.000 0.978 95 Y HN 0.057 nan 8.280 nan 0.000 0.513 96 R N -0.293 120.194 120.500 -0.022 0.000 2.139 96 R HA -0.204 4.138 4.340 0.003 0.000 0.243 96 R C 2.074 178.133 176.300 -0.402 0.000 1.145 96 R CA 1.660 57.613 56.100 -0.244 0.000 0.976 96 R CB -1.512 28.570 30.300 -0.363 0.000 0.866 96 R HN 0.458 nan 8.270 nan 0.000 0.449 97 F N -1.083 118.845 119.950 -0.036 0.000 2.206 97 F HA -0.130 4.397 4.527 0.001 0.000 0.298 97 F C 2.344 178.100 175.800 -0.073 0.000 1.090 97 F CA 0.771 58.750 58.000 -0.034 0.000 1.323 97 F CB -0.651 38.346 39.000 -0.004 0.000 1.028 97 F HN -0.020 nan 8.300 nan 0.000 0.492 98 Y N 1.247 121.465 120.300 -0.137 0.000 2.145 98 Y HA -0.258 4.296 4.550 0.006 0.000 0.286 98 Y C 2.496 178.197 175.900 -0.332 0.000 1.145 98 Y CA 2.045 59.987 58.100 -0.264 0.000 1.148 98 Y CB -0.541 37.680 38.460 -0.397 0.000 0.981 98 Y HN 0.157 nan 8.280 nan 0.000 0.507 99 E N -0.335 119.570 120.200 -0.492 0.000 2.110 99 E HA -0.268 4.084 4.350 0.003 0.000 0.193 99 E C 2.349 178.824 176.600 -0.208 0.000 0.988 99 E CA 1.369 57.564 56.400 -0.342 0.000 0.804 99 E CB -0.283 29.321 29.700 -0.159 0.000 0.745 99 E HN 0.487 nan 8.360 nan 0.000 0.458 100 M N 0.767 120.284 119.600 -0.139 0.000 2.108 100 M HA -0.225 4.257 4.480 0.003 0.000 0.257 100 M C 2.025 178.313 176.300 -0.019 0.000 1.071 100 M CA 1.543 56.838 55.300 -0.009 0.000 1.093 100 M CB -0.385 32.232 32.600 0.028 0.000 1.345 100 M HN 0.272 nan 8.290 nan 0.000 0.403 101 L N -0.566 120.572 121.223 -0.142 0.000 2.046 101 L HA -0.239 4.103 4.340 0.003 0.000 0.208 101 L C 2.579 179.311 176.870 -0.231 0.000 1.077 101 L CA 1.108 55.841 54.840 -0.178 0.000 0.747 101 L CB -1.057 40.843 42.059 -0.264 0.000 0.896 101 L HN 0.344 nan 8.230 nan 0.000 0.432 102 Q N -0.257 119.330 119.800 -0.356 0.000 2.226 102 Q HA -0.116 4.226 4.340 0.003 0.000 0.204 102 Q C 2.286 178.176 176.000 -0.183 0.000 0.975 102 Q CA 1.262 56.902 55.803 -0.273 0.000 0.866 102 Q CB -0.035 28.541 28.738 -0.269 0.000 0.915 102 Q HN 0.433 nan 8.270 nan 0.000 0.440 103 V N -1.534 118.268 119.914 -0.186 0.000 2.575 103 V HA -0.103 4.020 4.120 0.003 0.000 0.242 103 V C 1.102 176.948 176.094 -0.413 0.000 1.045 103 V CA 1.116 63.237 62.300 -0.298 0.000 1.065 103 V CB -0.257 31.366 31.823 -0.332 0.000 0.717 103 V HN 0.236 nan 8.190 nan 0.000 0.467 104 Y N 0.373 120.633 120.300 -0.068 0.000 2.481 104 Y HA 0.372 4.924 4.550 0.003 0.000 0.247 104 Y C 2.201 178.070 175.900 -0.052 0.000 1.151 104 Y CA 0.323 58.394 58.100 -0.048 0.000 1.238 104 Y CB 0.292 38.730 38.460 -0.036 0.000 1.179 104 Y HN 0.220 nan 8.280 nan 0.000 0.524 105 G N 0.358 109.178 108.800 0.034 0.000 2.446 105 G HA2 -0.315 3.647 3.960 0.003 0.000 0.217 105 G HA3 -0.315 3.647 3.960 0.003 0.000 0.217 105 G C 1.788 176.693 174.900 0.008 0.000 1.168 105 G CA 1.862 46.964 45.100 0.003 0.000 0.771 105 G HN 0.416 nan 8.290 nan 0.000 0.551 106 T N -1.714 112.841 114.554 0.002 0.000 2.904 106 T HA -0.064 4.288 4.350 0.003 0.000 0.267 106 T C 2.301 177.020 174.700 0.030 0.000 1.059 106 T CA 1.899 64.006 62.100 0.011 0.000 1.137 106 T CB -0.579 68.290 68.868 0.003 0.000 0.879 106 T HN 0.162 nan 8.240 nan 0.000 0.467 107 T N 2.373 116.964 114.554 0.062 0.000 2.777 107 T HA 0.137 4.490 4.350 0.003 0.000 0.266 107 T C 1.892 176.632 174.700 0.068 0.000 1.040 107 T CA 0.993 63.152 62.100 0.098 0.000 1.141 107 T CB -0.486 68.513 68.868 0.218 0.000 0.868 107 T HN 0.273 nan 8.240 nan 0.000 0.444 108 L N 0.780 122.040 121.223 0.060 0.000 2.017 108 L HA -0.134 4.208 4.340 0.003 0.000 0.208 108 L C 2.724 179.562 176.870 -0.053 0.000 1.073 108 L CA 1.498 56.344 54.840 0.010 0.000 0.745 108 L CB -0.471 41.594 42.059 0.010 0.000 0.894 108 L HN 0.231 nan 8.230 nan 0.000 0.432 109 K N 0.312 120.672 120.400 -0.066 0.000 2.009 109 K HA -0.232 4.090 4.320 0.003 0.000 0.210 109 K C 2.141 178.625 176.600 -0.193 0.000 1.049 109 K CA 1.584 57.769 56.287 -0.171 0.000 0.929 109 K CB -0.176 32.286 32.500 -0.063 0.000 0.714 109 K HN 0.256 nan 8.250 nan 0.000 0.440 110 A N 1.443 124.249 122.820 -0.023 0.000 1.883 110 A HA -0.164 4.158 4.320 0.003 0.000 0.217 110 A C 2.199 179.808 177.584 0.043 0.000 1.186 110 A CA 1.675 53.740 52.037 0.048 0.000 0.624 110 A CB -0.720 18.314 19.000 0.057 0.000 0.822 110 A HN 0.369 nan 8.150 nan 0.000 0.444 111 L N -0.753 120.485 121.223 0.025 0.000 2.109 111 L HA -0.116 4.226 4.340 0.003 0.000 0.207 111 L C 2.522 179.441 176.870 0.082 0.000 1.086 111 L CA 0.770 55.638 54.840 0.047 0.000 0.760 111 L CB -0.555 41.532 42.059 0.046 0.000 0.910 111 L HN 0.240 nan 8.230 nan 0.000 0.437 112 V N -0.494 119.436 119.914 0.027 0.000 2.287 112 V HA -0.319 3.803 4.120 0.003 0.000 0.248 112 V C 2.573 178.737 176.094 0.117 0.000 1.053 112 V CA 1.751 64.087 62.300 0.061 0.000 1.027 112 V CB -0.765 30.936 31.823 -0.203 0.000 0.646 112 V HN 0.455 nan 8.190 nan 0.000 0.447 113 H N -0.239 118.896 119.070 0.108 0.000 2.357 113 H HA -0.139 4.419 4.556 0.003 0.000 0.301 113 H C 2.325 177.691 175.328 0.063 0.000 1.082 113 H CA 1.841 57.943 56.048 0.091 0.000 1.342 113 H CB -0.195 29.612 29.762 0.074 0.000 1.389 113 H HN 0.602 nan 8.280 nan 0.000 0.511 114 E N 1.204 121.498 120.200 0.158 0.000 2.051 114 E HA -0.139 4.214 4.350 0.003 0.000 0.192 114 E C 1.716 178.317 176.600 0.001 0.000 0.991 114 E CA 1.176 57.618 56.400 0.070 0.000 0.799 114 E CB 0.196 29.924 29.700 0.048 0.000 0.748 114 E HN 0.354 nan 8.360 nan 0.000 0.449 115 K N -1.259 119.125 120.400 -0.027 0.000 2.243 115 K HA 0.018 4.340 4.320 0.003 0.000 0.201 115 K C 1.389 177.698 176.600 -0.485 0.000 1.051 115 K CA 0.800 56.940 56.287 -0.246 0.000 0.970 115 K CB 0.225 32.541 32.500 -0.307 0.000 0.755 115 K HN 0.171 nan 8.250 nan 0.000 0.465 116 F N -0.563 119.229 119.950 -0.264 0.000 2.577 116 F HA 0.274 4.804 4.527 0.005 0.000 0.276 116 F C 1.127 176.673 175.800 -0.424 0.000 1.032 116 F CA 0.185 57.833 58.000 -0.588 0.000 1.297 116 F CB 1.012 39.262 39.000 -1.250 0.000 1.061 116 F HN 0.082 nan 8.300 nan 0.000 0.680 117 G N 0.137 108.984 108.800 0.077 0.000 2.316 117 G HA2 -0.036 3.926 3.960 0.003 0.000 0.349 117 G HA3 -0.036 3.926 3.960 0.003 0.000 0.349 117 G C -1.903 173.240 174.900 0.404 0.000 1.274 117 G CA -0.951 44.288 45.100 0.231 0.000 1.018 117 G HN -0.011 nan 8.290 nan 0.000 0.486 118 D N 0.566 121.133 120.400 0.279 0.000 2.389 118 D HA 0.599 5.241 4.640 0.003 0.000 0.247 118 D C 0.919 177.429 176.300 0.349 0.000 1.128 118 D CA 2.265 56.378 54.000 0.188 0.000 0.884 118 D CB 0.834 41.644 40.800 0.016 0.000 1.194 118 D HN 1.849 nan 8.370 nan 0.000 0.441 119 G N 1.548 110.558 108.800 0.351 0.000 2.260 119 G HA2 0.196 4.158 3.960 0.003 0.000 0.250 119 G HA3 0.196 4.158 3.960 0.003 0.000 0.250 119 G C -1.044 174.008 174.900 0.253 0.000 1.340 119 G CA -0.204 45.030 45.100 0.223 0.000 1.056 119 G HN 0.848 nan 8.290 nan 0.000 0.471 120 I N -2.393 118.252 120.570 0.125 0.000 2.969 120 I HA 0.797 4.969 4.170 0.003 0.000 0.307 120 I C -0.702 175.443 176.117 0.047 0.000 1.149 120 I CA -1.582 59.758 61.300 0.067 0.000 1.008 120 I CB 2.135 40.145 38.000 0.016 0.000 1.232 120 I HN 0.426 nan 8.210 nan 0.000 0.435 121 I N 3.362 123.917 120.570 -0.024 0.000 2.312 121 I HA 0.473 4.646 4.170 0.003 0.000 0.291 121 I C 0.744 176.867 176.117 0.010 0.000 1.031 121 I CA -0.360 60.917 61.300 -0.039 0.000 1.293 121 I CB 0.799 38.741 38.000 -0.097 0.000 1.403 121 I HN 0.810 nan 8.210 nan 0.000 0.484 122 A N 5.295 128.136 122.820 0.036 0.000 2.363 122 A HA 0.663 4.985 4.320 0.003 0.000 0.270 122 A C 0.626 178.262 177.584 0.086 0.000 1.121 122 A CA -0.269 51.786 52.037 0.030 0.000 0.800 122 A CB 0.605 19.617 19.000 0.021 0.000 1.052 122 A HN 0.858 nan 8.150 nan 0.000 0.493 123 A N 2.501 125.286 122.820 -0.058 0.000 2.701 123 A HA 0.473 4.795 4.320 0.003 0.000 0.297 123 A C 0.717 178.225 177.584 -0.127 0.000 1.197 123 A CA -0.122 51.746 52.037 -0.282 0.000 0.963 123 A CB -0.215 18.353 19.000 -0.720 0.000 1.175 123 A HN 0.681 nan 8.150 nan 0.000 0.531 124 I N -1.074 119.503 120.570 0.012 0.000 3.194 124 I HA 0.091 4.263 4.170 0.003 0.000 0.271 124 I C 0.354 176.530 176.117 0.098 0.000 1.150 124 I CA 0.530 61.855 61.300 0.041 0.000 1.440 124 I CB -0.400 37.607 38.000 0.012 0.000 1.276 124 I HN 0.324 nan 8.210 nan 0.000 0.457 125 N N 1.897 120.659 118.700 0.103 0.000 2.663 125 N HA 0.196 4.938 4.740 0.003 0.000 0.250 125 N C -1.457 174.171 175.510 0.197 0.000 1.129 125 N CA 0.107 53.223 53.050 0.110 0.000 0.995 125 N CB -0.293 38.232 38.487 0.063 0.000 1.324 125 N HN 0.050 nan 8.380 nan 0.000 0.512 126 F N 1.754 121.704 119.950 -0.001 0.000 2.708 126 F HA 0.336 4.867 4.527 0.006 0.000 0.309 126 F C -1.661 174.142 175.800 0.005 0.000 1.120 126 F CA -0.897 57.101 58.000 -0.003 0.000 0.978 126 F CB 1.123 40.117 39.000 -0.009 0.000 1.283 126 F HN 0.215 nan 8.300 nan 0.000 0.439 127 K N 6.050 126.246 120.400 -0.339 0.000 2.525 127 K HA 0.709 5.031 4.320 0.003 0.000 0.254 127 K C -2.119 174.256 176.600 -0.376 0.000 0.934 127 K CA -0.975 55.231 56.287 -0.136 0.000 0.802 127 K CB 2.575 35.024 32.500 -0.085 0.000 1.295 127 K HN 0.804 nan 8.250 nan 0.000 0.433 128 L N -0.407 120.800 121.223 -0.026 0.000 2.330 128 L HA 0.773 5.115 4.340 0.003 0.000 0.271 128 L C -1.318 175.538 176.870 -0.023 0.000 1.013 128 L CA -0.524 54.315 54.840 -0.003 0.000 0.816 128 L CB 1.685 43.864 42.059 0.200 0.000 1.287 128 L HN 0.909 nan 8.230 nan 0.000 0.435 129 D N 0.735 121.115 120.400 -0.034 0.000 2.859 129 D HA 0.564 5.207 4.640 0.003 0.000 0.223 129 D C -1.427 174.870 176.300 -0.005 0.000 1.218 129 D CA -0.618 53.369 54.000 -0.021 0.000 0.850 129 D CB 2.347 43.129 40.800 -0.031 0.000 1.656 129 D HN 0.466 nan 8.370 nan 0.000 0.484 130 V N 1.294 121.210 119.914 0.004 0.000 2.409 130 V HA 0.601 4.723 4.120 0.003 0.000 0.291 130 V C -0.258 175.850 176.094 0.023 0.000 1.020 130 V CA -0.744 61.570 62.300 0.022 0.000 0.848 130 V CB 1.109 32.949 31.823 0.028 0.000 0.990 130 V HN 0.493 nan 8.190 nan 0.000 0.430 131 K N 2.949 123.365 120.400 0.027 0.000 2.270 131 K HA 0.475 4.797 4.320 0.003 0.000 0.255 131 K C -0.437 176.180 176.600 0.029 0.000 0.936 131 K CA -0.591 55.710 56.287 0.023 0.000 0.809 131 K CB 1.902 34.411 32.500 0.015 0.000 1.131 131 K HN 0.678 nan 8.250 nan 0.000 0.427 132 K N 2.454 122.871 120.400 0.028 0.000 2.276 132 K HA 0.397 4.719 4.320 0.003 0.000 0.283 132 K C -1.113 175.499 176.600 0.021 0.000 1.044 132 K CA -0.457 55.847 56.287 0.028 0.000 0.944 132 K CB 0.666 33.183 32.500 0.029 0.000 1.012 132 K HN 0.298 nan 8.250 nan 0.000 0.472 133 V N 2.974 122.900 119.914 0.020 0.000 2.686 133 V HA 0.356 4.478 4.120 0.003 0.000 0.306 133 V C -0.416 175.687 176.094 0.015 0.000 1.065 133 V CA -1.281 61.029 62.300 0.015 0.000 0.894 133 V CB 1.512 33.343 31.823 0.013 0.000 1.004 133 V HN 0.987 nan 8.190 nan 0.000 0.424 134 A N 2.564 125.392 122.820 0.013 0.000 2.548 134 A HA 0.239 4.561 4.320 0.003 0.000 0.247 134 A C 0.200 177.790 177.584 0.010 0.000 1.067 134 A CA 0.246 52.290 52.037 0.012 0.000 0.757 134 A CB -0.093 18.912 19.000 0.010 0.000 0.996 134 A HN 0.850 nan 8.150 nan 0.000 0.504 135 D N 3.124 123.530 120.400 0.011 0.000 2.383 135 D HA 0.248 4.890 4.640 0.003 0.000 0.252 135 D C -1.503 174.802 176.300 0.008 0.000 1.166 135 D CA -1.657 52.349 54.000 0.009 0.000 0.879 135 D CB 1.130 41.935 40.800 0.010 0.000 1.164 135 D HN 0.207 nan 8.370 nan 0.000 0.462 136 P HA -0.072 nan 4.420 nan 0.000 0.234 136 P C -0.328 176.975 177.300 0.006 0.000 1.162 136 P CA 0.934 64.037 63.100 0.005 0.000 0.759 136 P CB 0.213 31.915 31.700 0.004 0.000 0.813 137 E N -0.863 119.340 120.200 0.006 0.000 2.887 137 E HA 0.437 4.789 4.350 0.003 0.000 0.206 137 E C 0.299 176.903 176.600 0.007 0.000 0.983 137 E CA -0.347 56.056 56.400 0.006 0.000 1.141 137 E CB 0.335 30.038 29.700 0.006 0.000 1.061 137 E HN 0.031 nan 8.360 nan 0.000 0.468 138 G N 0.297 109.101 108.800 0.007 0.000 2.777 138 G HA2 0.223 4.185 3.960 0.003 0.000 0.686 138 G HA3 0.223 4.185 3.960 0.003 0.000 0.686 138 G C 0.306 175.212 174.900 0.009 0.000 1.177 138 G CA -0.438 44.666 45.100 0.008 0.000 0.775 138 G HN 0.793 nan 8.290 nan 0.000 0.613 139 G N 0.597 109.403 108.800 0.010 0.000 2.728 139 G HA2 0.327 4.289 3.960 0.003 0.000 0.294 139 G HA3 0.327 4.289 3.960 0.003 0.000 0.294 139 G C -0.417 174.491 174.900 0.014 0.000 1.342 139 G CA 0.407 45.514 45.100 0.012 0.000 0.866 139 G HN 1.482 nan 8.290 nan 0.000 0.534 140 E N -0.091 120.118 120.200 0.016 0.000 2.212 140 E HA 0.591 4.943 4.350 0.003 0.000 0.268 140 E C 0.039 176.651 176.600 0.020 0.000 0.902 140 E CA -0.828 55.583 56.400 0.019 0.000 0.779 140 E CB 1.791 31.504 29.700 0.022 0.000 1.172 140 E HN 0.521 nan 8.360 nan 0.000 0.409 141 R N 1.032 121.544 120.500 0.020 0.000 2.514 141 R HA 0.617 4.959 4.340 0.003 0.000 0.301 141 R C -0.885 175.432 176.300 0.028 0.000 0.962 141 R CA -0.817 55.295 56.100 0.021 0.000 0.882 141 R CB 1.817 32.126 30.300 0.016 0.000 1.143 141 R HN 0.463 nan 8.270 nan 0.000 0.452 142 A N 2.801 125.643 122.820 0.037 0.000 2.274 142 A HA 0.455 4.777 4.320 0.003 0.000 0.309 142 A C -0.320 177.293 177.584 0.048 0.000 1.226 142 A CA -0.588 51.480 52.037 0.052 0.000 0.853 142 A CB 1.025 20.072 19.000 0.078 0.000 1.146 142 A HN 0.446 nan 8.150 nan 0.000 0.518 143 V N 4.725 124.664 119.914 0.042 0.000 2.328 143 V HA 0.300 4.422 4.120 0.003 0.000 0.278 143 V C -0.307 175.813 176.094 0.044 0.000 1.021 143 V CA -0.023 62.297 62.300 0.034 0.000 0.838 143 V CB 0.755 32.589 31.823 0.017 0.000 0.999 143 V HN 0.735 nan 8.190 nan 0.000 0.447 144 I N 4.287 124.895 120.570 0.064 0.000 2.321 144 I HA 0.417 4.589 4.170 0.003 0.000 0.291 144 I C 0.348 176.490 176.117 0.041 0.000 0.998 144 I CA 0.198 61.541 61.300 0.071 0.000 1.227 144 I CB 1.778 39.870 38.000 0.153 0.000 1.368 144 I HN 0.499 nan 8.210 nan 0.000 0.466 145 T N 7.342 121.902 114.554 0.009 0.000 2.797 145 T HA 0.608 4.960 4.350 0.003 0.000 0.279 145 T C -0.313 174.357 174.700 -0.050 0.000 0.991 145 T CA -0.514 61.574 62.100 -0.020 0.000 0.979 145 T CB 1.036 69.879 68.868 -0.041 0.000 0.943 145 T HN 0.260 nan 8.240 nan 0.000 0.444 146 L N 3.228 124.422 121.223 -0.047 0.000 2.305 146 L HA 0.535 4.877 4.340 0.003 0.000 0.284 146 L C -0.345 176.374 176.870 -0.253 0.000 1.013 146 L CA -0.779 54.008 54.840 -0.087 0.000 0.819 146 L CB 1.342 43.514 42.059 0.188 0.000 1.227 146 L HN 0.516 nan 8.230 nan 0.000 0.417 147 D N 2.753 122.762 120.400 -0.651 0.000 2.469 147 D HA 0.586 5.228 4.640 0.003 0.000 0.251 147 D C -0.490 175.476 176.300 -0.556 0.000 1.173 147 D CA -0.043 53.688 54.000 -0.449 0.000 0.882 147 D CB 2.223 42.825 40.800 -0.331 0.000 1.129 147 D HN 0.652 nan 8.370 nan 0.000 0.549 148 G N 1.812 110.522 108.800 -0.149 0.000 2.642 148 G HA2 0.442 4.404 3.960 0.003 0.000 0.293 148 G HA3 0.442 4.404 3.960 0.003 0.000 0.293 148 G C -0.859 174.073 174.900 0.054 0.000 1.341 148 G CA -0.714 44.433 45.100 0.079 0.000 0.916 148 G HN 0.269 nan 8.290 nan 0.000 0.474 149 K N -0.174 120.272 120.400 0.078 0.000 2.249 149 K HA 0.383 4.705 4.320 0.003 0.000 0.280 149 K C -0.990 175.656 176.600 0.077 0.000 1.033 149 K CA -0.648 55.684 56.287 0.076 0.000 0.946 149 K CB 0.586 33.119 32.500 0.056 0.000 1.005 149 K HN 0.422 nan 8.250 nan 0.000 0.469 150 Y N 5.423 125.702 120.300 -0.035 0.000 2.365 150 Y HA 0.331 4.882 4.550 0.003 0.000 0.340 150 Y C -1.179 174.724 175.900 0.004 0.000 1.016 150 Y CA -0.634 57.420 58.100 -0.077 0.000 1.196 150 Y CB 0.333 38.791 38.460 -0.003 0.000 1.167 150 Y HN 0.458 nan 8.280 nan 0.000 0.509 151 L N 10.183 131.143 121.223 -0.437 0.000 2.294 151 L HA 0.438 4.780 4.340 0.003 0.000 0.283 151 L C -2.276 174.170 176.870 -0.707 0.000 1.015 151 L CA -2.174 52.387 54.840 -0.464 0.000 0.831 151 L CB 1.394 43.335 42.059 -0.197 0.000 1.217 151 L HN 0.548 nan 8.230 nan 0.000 0.420 152 P HA 0.127 nan 4.420 nan 0.000 0.275 152 P C -0.544 176.666 177.300 -0.149 0.000 1.228 152 P CA -0.279 62.534 63.100 -0.478 0.000 0.786 152 P CB 0.944 32.492 31.700 -0.255 0.000 0.927 153 T N 3.458 118.001 114.554 -0.018 0.000 2.733 153 T HA 0.306 4.659 4.350 0.003 0.000 0.294 153 T C 0.057 174.795 174.700 0.064 0.000 0.956 153 T CA -0.390 61.732 62.100 0.035 0.000 0.987 153 T CB 0.278 69.182 68.868 0.060 0.000 0.920 153 T HN 0.249 nan 8.240 nan 0.000 0.470 154 K N 3.356 123.803 120.400 0.078 0.000 2.318 154 K HA 0.549 4.871 4.320 0.003 0.000 0.249 154 K C -2.448 174.232 176.600 0.133 0.000 0.942 154 K CA -2.021 54.319 56.287 0.089 0.000 0.808 154 K CB 1.233 33.778 32.500 0.076 0.000 1.189 154 K HN 0.317 nan 8.250 nan 0.000 0.428 155 P HA 0.035 nan 4.420 nan 0.000 0.268 155 P C -0.969 176.410 177.300 0.131 0.000 1.208 155 P CA -0.032 63.086 63.100 0.030 0.000 0.777 155 P CB 0.239 31.922 31.700 -0.030 0.000 0.875 156 F N 0.000 119.950 119.950 -0.000 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.002 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574