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 1cpc_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVA AADSQGRFLS STEIQTAFGR FRQASASLAA AKALTEKASS DATA SEQUENCE LASGAANAVY SKFPYTTSQN GPNFASTQTG KDKCVRDIGY YLRMVTYCLV DATA SEQUENCE VGGTGPLDDY LIGGIAEINR TFDLSPSWYV EALKYIKANH XXGLSGDPAV DATA SEQUENCE XXXXXXXXXX EANSYIDYAI 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 0.000 176.237 176.300 -0.105 0.000 1.140 1 M CA 0.000 55.227 55.300 -0.122 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.146 0.000 1.302 2 K N 3.450 123.785 120.400 -0.109 0.000 2.402 2 K HA 0.329 4.647 4.320 -0.003 0.000 0.285 2 K C -0.657 175.885 176.600 -0.096 0.000 1.054 2 K CA 0.680 56.912 56.287 -0.091 0.000 1.001 2 K CB 0.474 32.924 32.500 -0.085 0.000 0.946 2 K HN 0.696 nan 8.250 nan 0.000 0.473 3 T N 1.202 115.709 114.554 -0.078 0.000 2.865 3 T HA 0.402 4.750 4.350 -0.003 0.000 0.294 3 T C -2.205 172.456 174.700 -0.066 0.000 1.119 3 T CA -1.818 60.239 62.100 -0.070 0.000 1.007 3 T CB 1.620 70.450 68.868 -0.064 0.000 1.225 3 T HN 0.280 nan 8.240 nan 0.000 0.515 4 P HA 0.009 nan 4.420 nan 0.000 0.218 4 P C 1.669 178.912 177.300 -0.094 0.000 1.148 4 P CA 0.929 63.981 63.100 -0.080 0.000 0.822 4 P CB -0.077 31.567 31.700 -0.093 0.000 0.784 5 L N -0.854 120.312 121.223 -0.095 0.000 2.072 5 L HA -0.080 4.259 4.340 -0.003 0.000 0.205 5 L C 2.563 179.394 176.870 -0.065 0.000 1.079 5 L CA 2.194 56.981 54.840 -0.088 0.000 0.752 5 L CB -1.842 40.176 42.059 -0.068 0.000 0.906 5 L HN 0.118 nan 8.230 nan 0.000 0.436 6 T N -3.345 111.174 114.554 -0.059 0.000 2.951 6 T HA -0.183 4.165 4.350 -0.003 0.000 0.268 6 T C 1.616 176.284 174.700 -0.054 0.000 1.073 6 T CA 1.041 63.109 62.100 -0.053 0.000 1.134 6 T CB -0.110 68.726 68.868 -0.053 0.000 0.884 6 T HN 0.358 nan 8.240 nan 0.000 0.479 7 E N 1.414 121.580 120.200 -0.057 0.000 2.106 7 E HA -0.016 4.333 4.350 -0.003 0.000 0.192 7 E C 2.391 178.959 176.600 -0.053 0.000 0.984 7 E CA 0.890 57.258 56.400 -0.052 0.000 0.806 7 E CB -0.455 29.213 29.700 -0.052 0.000 0.750 7 E HN 0.631 nan 8.360 nan 0.000 0.458 8 A N 0.504 123.287 122.820 -0.062 0.000 1.877 8 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 8 A C 2.399 179.948 177.584 -0.058 0.000 1.186 8 A CA 1.505 53.503 52.037 -0.064 0.000 0.620 8 A CB -0.713 18.238 19.000 -0.083 0.000 0.822 8 A HN 0.226 nan 8.150 nan 0.000 0.443 9 V N -0.184 119.695 119.914 -0.058 0.000 2.427 9 V HA -0.195 3.924 4.120 -0.003 0.000 0.248 9 V C 2.999 179.060 176.094 -0.056 0.000 1.051 9 V CA 1.778 64.043 62.300 -0.057 0.000 1.048 9 V CB -1.095 30.696 31.823 -0.054 0.000 0.666 9 V HN 0.612 nan 8.190 nan 0.000 0.456 10 A N -0.056 122.734 122.820 -0.050 0.000 1.930 10 A HA -0.036 4.282 4.320 -0.003 0.000 0.217 10 A C 2.394 179.952 177.584 -0.042 0.000 1.175 10 A CA 1.835 53.844 52.037 -0.046 0.000 0.627 10 A CB -0.588 18.387 19.000 -0.042 0.000 0.815 10 A HN 0.542 nan 8.150 nan 0.000 0.443 11 A N -0.124 122.672 122.820 -0.041 0.000 1.929 11 A HA 0.243 4.561 4.320 -0.003 0.000 0.216 11 A C 2.482 180.045 177.584 -0.035 0.000 1.176 11 A CA 1.809 53.825 52.037 -0.035 0.000 0.628 11 A CB -0.949 18.032 19.000 -0.033 0.000 0.816 11 A HN 0.942 nan 8.150 nan 0.000 0.444 12 A N 0.192 122.986 122.820 -0.042 0.000 1.851 12 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 12 A C 1.874 179.423 177.584 -0.058 0.000 1.195 12 A CA 2.219 54.228 52.037 -0.046 0.000 0.622 12 A CB -0.873 18.093 19.000 -0.056 0.000 0.831 12 A HN 0.480 nan 8.150 nan 0.000 0.444 13 D N -0.126 120.234 120.400 -0.067 0.000 2.158 13 D HA -0.161 4.477 4.640 -0.003 0.000 0.197 13 D C 2.281 178.549 176.300 -0.053 0.000 0.995 13 D CA 1.951 55.907 54.000 -0.072 0.000 0.846 13 D CB -0.083 40.676 40.800 -0.069 0.000 0.941 13 D HN 0.508 nan 8.370 nan 0.000 0.456 14 S N -1.009 114.666 115.700 -0.042 0.000 2.423 14 S HA -0.156 4.313 4.470 -0.003 0.000 0.231 14 S C 1.888 176.472 174.600 -0.026 0.000 1.014 14 S CA 0.768 58.949 58.200 -0.031 0.000 0.965 14 S CB -0.298 62.886 63.200 -0.026 0.000 0.785 14 S HN 0.275 nan 8.310 nan 0.000 0.495 15 Q N 0.496 120.280 119.800 -0.026 0.000 2.392 15 Q HA 0.351 4.689 4.340 -0.003 0.000 0.203 15 Q C 1.130 177.119 176.000 -0.018 0.000 0.917 15 Q CA 0.368 56.161 55.803 -0.017 0.000 0.939 15 Q CB 0.130 28.861 28.738 -0.011 0.000 1.063 15 Q HN 0.768 nan 8.270 nan 0.000 0.516 16 G N 1.458 110.237 108.800 -0.035 0.000 2.249 16 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.273 16 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.273 16 G C -0.277 174.595 174.900 -0.047 0.000 1.036 16 G CA 0.196 45.267 45.100 -0.048 0.000 0.824 16 G HN 0.177 nan 8.290 nan 0.000 0.504 17 R N -1.382 119.090 120.500 -0.048 0.000 2.598 17 R HA 0.623 4.961 4.340 -0.003 0.000 0.279 17 R C 0.244 176.497 176.300 -0.079 0.000 0.984 17 R CA -0.880 55.222 56.100 0.003 0.000 0.999 17 R CB 0.764 31.080 30.300 0.026 0.000 1.114 17 R HN 0.086 nan 8.270 nan 0.000 0.493 18 F N 1.447 121.388 119.950 -0.016 0.000 2.490 18 F HA 0.063 4.589 4.527 -0.002 0.000 0.336 18 F C 0.992 176.777 175.800 -0.023 0.000 1.178 18 F CA 0.099 58.088 58.000 -0.017 0.000 1.301 18 F CB 0.355 39.346 39.000 -0.015 0.000 1.175 18 F HN 0.176 nan 8.300 nan 0.000 0.593 19 L N 1.816 123.101 121.223 0.104 0.000 2.467 19 L HA 0.225 4.563 4.340 -0.003 0.000 0.270 19 L C 0.446 177.356 176.870 0.067 0.000 1.205 19 L CA -0.001 54.868 54.840 0.048 0.000 0.828 19 L CB 0.412 42.480 42.059 0.014 0.000 1.101 19 L HN 0.785 nan 8.230 nan 0.000 0.479 20 S N -1.244 114.467 115.700 0.018 0.000 2.811 20 S HA 0.296 4.764 4.470 -0.003 0.000 0.311 20 S C 0.674 175.254 174.600 -0.033 0.000 1.152 20 S CA -0.074 58.129 58.200 0.004 0.000 0.864 20 S CB 1.381 64.585 63.200 0.008 0.000 1.226 20 S HN 0.628 nan 8.310 nan 0.000 0.541 21 S N -0.163 115.519 115.700 -0.029 0.000 2.474 21 S HA -0.063 4.405 4.470 -0.003 0.000 0.235 21 S C 1.469 176.030 174.600 -0.066 0.000 0.997 21 S CA 1.408 59.577 58.200 -0.052 0.000 0.949 21 S CB -1.324 61.866 63.200 -0.018 0.000 0.766 21 S HN 0.732 nan 8.310 nan 0.000 0.517 22 T N 2.414 116.940 114.554 -0.046 0.000 2.708 22 T HA -0.057 4.291 4.350 -0.003 0.000 0.266 22 T C 1.633 176.289 174.700 -0.075 0.000 1.037 22 T CA 1.907 63.980 62.100 -0.046 0.000 1.146 22 T CB -0.423 68.427 68.868 -0.030 0.000 0.865 22 T HN 0.541 nan 8.240 nan 0.000 0.435 23 E N 0.851 121.002 120.200 -0.082 0.000 2.106 23 E HA 0.044 4.392 4.350 -0.003 0.000 0.192 23 E C 2.061 178.556 176.600 -0.175 0.000 0.984 23 E CA 0.651 56.989 56.400 -0.105 0.000 0.806 23 E CB -0.389 29.263 29.700 -0.080 0.000 0.750 23 E HN 0.487 nan 8.360 nan 0.000 0.458 24 I N 0.675 121.111 120.570 -0.223 0.000 2.394 24 I HA -0.265 3.903 4.170 -0.003 0.000 0.251 24 I C 2.090 177.857 176.117 -0.583 0.000 1.136 24 I CA 1.047 62.089 61.300 -0.430 0.000 1.425 24 I CB -0.181 37.550 38.000 -0.448 0.000 1.079 24 I HN 0.128 nan 8.210 nan 0.000 0.425 25 Q N -0.089 119.530 119.800 -0.302 0.000 2.224 25 Q HA -0.137 4.201 4.340 -0.003 0.000 0.203 25 Q C 2.139 178.091 176.000 -0.081 0.000 0.970 25 Q CA 1.623 57.355 55.803 -0.119 0.000 0.865 25 Q CB -0.080 28.649 28.738 -0.014 0.000 0.922 25 Q HN 0.448 nan 8.270 nan 0.000 0.445 26 T N 0.563 115.039 114.554 -0.130 0.000 2.777 26 T HA -0.114 4.234 4.350 -0.003 0.000 0.266 26 T C 1.863 176.444 174.700 -0.198 0.000 1.040 26 T CA 1.162 63.187 62.100 -0.125 0.000 1.141 26 T CB -0.168 68.628 68.868 -0.120 0.000 0.868 26 T HN 0.378 nan 8.240 nan 0.000 0.444 27 A N 0.982 123.629 122.820 -0.289 0.000 1.930 27 A HA 0.029 4.347 4.320 -0.003 0.000 0.217 27 A C 1.893 179.229 177.584 -0.414 0.000 1.175 27 A CA 1.063 52.808 52.037 -0.486 0.000 0.627 27 A CB -0.794 17.960 19.000 -0.411 0.000 0.815 27 A HN 0.407 nan 8.150 nan 0.000 0.443 28 F N 0.478 120.333 119.950 -0.159 0.000 2.171 28 F HA -0.038 4.488 4.527 -0.002 0.000 0.300 28 F C 2.577 178.356 175.800 -0.035 0.000 1.090 28 F CA 0.505 58.501 58.000 -0.007 0.000 1.293 28 F CB -1.354 37.666 39.000 0.033 0.000 1.013 28 F HN 0.275 nan 8.300 nan 0.000 0.486 29 G N -0.711 108.151 108.800 0.104 0.000 2.394 29 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.215 29 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.215 29 G C 1.818 176.717 174.900 -0.001 0.000 1.165 29 G CA 0.693 45.820 45.100 0.046 0.000 0.784 29 G HN 0.167 nan 8.290 nan 0.000 0.535 30 R N 0.239 120.674 120.500 -0.108 0.000 2.083 30 R HA -0.039 4.300 4.340 -0.003 0.000 0.237 30 R C 2.140 178.425 176.300 -0.025 0.000 1.137 30 R CA 1.317 57.335 56.100 -0.136 0.000 0.951 30 R CB -0.990 29.123 30.300 -0.312 0.000 0.851 30 R HN 0.313 nan 8.270 nan 0.000 0.434 31 F N 0.445 120.449 119.950 0.089 0.000 2.206 31 F HA 0.126 4.651 4.527 -0.003 0.000 0.298 31 F C 2.429 178.261 175.800 0.054 0.000 1.090 31 F CA 0.943 58.990 58.000 0.079 0.000 1.323 31 F CB -0.638 38.431 39.000 0.114 0.000 1.028 31 F HN 0.069 nan 8.300 nan 0.000 0.492 32 R N 0.263 120.891 120.500 0.214 0.000 2.092 32 R HA -0.190 4.148 4.340 -0.003 0.000 0.231 32 R C 2.147 178.502 176.300 0.091 0.000 1.119 32 R CA 1.387 57.561 56.100 0.123 0.000 0.970 32 R CB -0.281 30.067 30.300 0.079 0.000 0.864 32 R HN 0.229 nan 8.270 nan 0.000 0.440 33 Q N 0.186 120.035 119.800 0.081 0.000 2.167 33 Q HA -0.009 4.329 4.340 -0.003 0.000 0.202 33 Q C 1.682 177.728 176.000 0.076 0.000 0.970 33 Q CA 1.714 57.554 55.803 0.062 0.000 0.855 33 Q CB -0.212 28.552 28.738 0.044 0.000 0.911 33 Q HN 0.366 nan 8.270 nan 0.000 0.438 34 A N -0.129 122.756 122.820 0.108 0.000 2.139 34 A HA -0.221 4.097 4.320 -0.003 0.000 0.221 34 A C 2.166 179.801 177.584 0.085 0.000 1.159 34 A CA 1.869 53.975 52.037 0.114 0.000 0.662 34 A CB -0.853 18.251 19.000 0.172 0.000 0.796 34 A HN 0.593 nan 8.150 nan 0.000 0.463 35 S N -0.222 115.522 115.700 0.072 0.000 2.377 35 S HA 0.160 4.628 4.470 -0.003 0.000 0.223 35 S C 2.130 176.753 174.600 0.039 0.000 1.030 35 S CA 1.055 59.285 58.200 0.049 0.000 0.970 35 S CB -0.698 62.526 63.200 0.040 0.000 0.830 35 S HN 0.845 nan 8.310 nan 0.000 0.473 36 A N 2.184 125.027 122.820 0.038 0.000 1.858 36 A HA -0.022 4.296 4.320 -0.003 0.000 0.216 36 A C 2.488 180.094 177.584 0.037 0.000 1.190 36 A CA 2.076 54.131 52.037 0.029 0.000 0.617 36 A CB -1.414 17.600 19.000 0.023 0.000 0.827 36 A HN 0.563 nan 8.150 nan 0.000 0.443 37 S N 0.021 115.754 115.700 0.055 0.000 2.353 37 S HA -0.115 4.353 4.470 -0.003 0.000 0.222 37 S C 1.752 176.392 174.600 0.066 0.000 1.035 37 S CA 1.669 59.914 58.200 0.074 0.000 1.025 37 S CB -0.503 62.755 63.200 0.097 0.000 0.902 37 S HN 0.468 nan 8.310 nan 0.000 0.440 38 L N 0.830 122.090 121.223 0.061 0.000 2.395 38 L HA 0.069 4.408 4.340 -0.003 0.000 0.218 38 L C 2.520 179.416 176.870 0.044 0.000 1.130 38 L CA 0.594 55.468 54.840 0.057 0.000 0.826 38 L CB -0.518 41.574 42.059 0.055 0.000 0.941 38 L HN 0.304 nan 8.230 nan 0.000 0.451 39 A N 0.248 123.090 122.820 0.036 0.000 1.874 39 A HA -0.028 4.290 4.320 -0.003 0.000 0.214 39 A C 2.584 180.180 177.584 0.020 0.000 1.189 39 A CA 1.277 53.330 52.037 0.026 0.000 0.615 39 A CB -0.576 18.436 19.000 0.020 0.000 0.830 39 A HN 0.319 nan 8.150 nan 0.000 0.443 40 A N 0.196 123.025 122.820 0.015 0.000 1.917 40 A HA 0.065 4.383 4.320 -0.003 0.000 0.219 40 A C 2.501 180.093 177.584 0.013 0.000 1.182 40 A CA 2.381 54.416 52.037 -0.004 0.000 0.633 40 A CB -1.095 17.898 19.000 -0.012 0.000 0.819 40 A HN 1.056 nan 8.150 nan 0.000 0.448 41 A N -0.417 122.426 122.820 0.038 0.000 1.851 41 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 41 A C 2.175 179.786 177.584 0.044 0.000 1.195 41 A CA 2.126 54.194 52.037 0.051 0.000 0.622 41 A CB -0.513 18.528 19.000 0.069 0.000 0.831 41 A HN 0.533 nan 8.150 nan 0.000 0.444 42 K N -0.649 119.776 120.400 0.041 0.000 2.155 42 K HA 0.021 4.339 4.320 -0.003 0.000 0.203 42 K C 2.130 178.749 176.600 0.032 0.000 1.052 42 K CA 0.941 57.251 56.287 0.038 0.000 0.948 42 K CB -0.263 32.258 32.500 0.035 0.000 0.728 42 K HN 0.399 nan 8.250 nan 0.000 0.448 43 A N 1.215 124.050 122.820 0.026 0.000 1.877 43 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 43 A C 2.031 179.634 177.584 0.032 0.000 1.186 43 A CA 1.240 53.292 52.037 0.026 0.000 0.620 43 A CB -0.638 18.372 19.000 0.018 0.000 0.822 43 A HN 0.289 nan 8.150 nan 0.000 0.443 44 L N -0.622 120.618 121.223 0.029 0.000 2.131 44 L HA -0.157 4.181 4.340 -0.003 0.000 0.210 44 L C 2.710 179.607 176.870 0.045 0.000 1.092 44 L CA 1.627 56.493 54.840 0.042 0.000 0.759 44 L CB -0.652 41.430 42.059 0.038 0.000 0.903 44 L HN 0.355 nan 8.230 nan 0.000 0.435 45 T N -0.875 113.702 114.554 0.039 0.000 2.812 45 T HA -0.188 4.160 4.350 -0.003 0.000 0.264 45 T C 1.777 176.499 174.700 0.037 0.000 1.042 45 T CA 1.419 63.541 62.100 0.037 0.000 1.140 45 T CB -0.143 68.749 68.868 0.041 0.000 0.870 45 T HN 0.512 nan 8.240 nan 0.000 0.445 46 E N 1.164 121.386 120.200 0.036 0.000 2.160 46 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 46 E C 1.716 178.338 176.600 0.037 0.000 0.991 46 E CA 1.102 57.523 56.400 0.034 0.000 0.810 46 E CB -0.066 29.653 29.700 0.031 0.000 0.742 46 E HN 0.265 nan 8.360 nan 0.000 0.466 47 K N -0.180 120.247 120.400 0.045 0.000 2.374 47 K HA 0.196 4.514 4.320 -0.003 0.000 0.196 47 K C 1.808 178.442 176.600 0.057 0.000 1.023 47 K CA 0.528 56.847 56.287 0.052 0.000 1.103 47 K CB 0.554 33.093 32.500 0.066 0.000 0.848 47 K HN 0.186 nan 8.250 nan 0.000 0.528 48 A N 1.005 123.855 122.820 0.050 0.000 1.940 48 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 48 A C 2.270 179.880 177.584 0.043 0.000 1.176 48 A CA 2.098 54.166 52.037 0.052 0.000 0.631 48 A CB -0.430 18.593 19.000 0.039 0.000 0.814 48 A HN 0.263 nan 8.150 nan 0.000 0.446 49 S N -0.108 115.612 115.700 0.033 0.000 2.402 49 S HA -0.128 4.340 4.470 -0.003 0.000 0.229 49 S C 2.161 176.772 174.600 0.019 0.000 1.021 49 S CA 1.991 60.203 58.200 0.020 0.000 0.974 49 S CB -0.397 62.813 63.200 0.016 0.000 0.800 49 S HN 0.866 nan 8.310 nan 0.000 0.484 50 S N 0.124 115.845 115.700 0.034 0.000 2.524 50 S HA 0.245 4.713 4.470 -0.003 0.000 0.216 50 S C 1.746 176.388 174.600 0.069 0.000 0.987 50 S CA -0.033 58.189 58.200 0.037 0.000 0.909 50 S CB -0.392 62.834 63.200 0.042 0.000 0.781 50 S HN 0.505 nan 8.310 nan 0.000 0.521 51 L N 1.207 122.487 121.223 0.095 0.000 2.027 51 L HA 0.066 4.405 4.340 -0.003 0.000 0.206 51 L C 3.197 180.114 176.870 0.078 0.000 1.074 51 L CA 1.336 56.277 54.840 0.168 0.000 0.745 51 L CB -0.756 41.403 42.059 0.167 0.000 0.898 51 L HN 0.481 nan 8.230 nan 0.000 0.433 52 A N -0.047 122.788 122.820 0.026 0.000 1.902 52 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 52 A C 2.480 179.992 177.584 -0.121 0.000 1.181 52 A CA 2.008 54.026 52.037 -0.033 0.000 0.623 52 A CB -0.609 18.381 19.000 -0.017 0.000 0.818 52 A HN 0.523 nan 8.150 nan 0.000 0.443 53 S N -0.763 114.874 115.700 -0.104 0.000 2.446 53 S HA 0.117 4.585 4.470 -0.003 0.000 0.225 53 S C 2.008 176.456 174.600 -0.254 0.000 1.016 53 S CA 0.953 59.060 58.200 -0.155 0.000 0.943 53 S CB -0.883 62.264 63.200 -0.088 0.000 0.786 53 S HN 0.624 nan 8.310 nan 0.000 0.508 54 G N 1.945 110.595 108.800 -0.250 0.000 2.446 54 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.217 54 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.217 54 G C 1.659 175.930 174.900 -1.048 0.000 1.168 54 G CA 0.913 45.741 45.100 -0.453 0.000 0.771 54 G HN 0.752 nan 8.290 nan 0.000 0.551 55 A N 1.086 123.354 122.820 -0.920 0.000 1.898 55 A HA 0.308 4.626 4.320 -0.003 0.000 0.216 55 A C 2.822 180.047 177.584 -0.599 0.000 1.181 55 A CA 2.185 53.722 52.037 -0.833 0.000 0.620 55 A CB -0.772 18.074 19.000 -0.256 0.000 0.819 55 A HN 0.811 nan 8.150 nan 0.000 0.442 56 A N 0.355 122.850 122.820 -0.542 0.000 1.902 56 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 56 A C 1.948 178.910 177.584 -1.036 0.000 1.181 56 A CA 2.146 53.742 52.037 -0.734 0.000 0.623 56 A CB -0.803 17.843 19.000 -0.590 0.000 0.818 56 A HN 0.662 nan 8.150 nan 0.000 0.443 57 N N 0.168 118.467 118.700 -0.669 0.000 2.120 57 N HA -0.088 4.650 4.740 -0.003 0.000 0.188 57 N C 1.736 177.025 175.510 -0.368 0.000 1.024 57 N CA 1.955 54.731 53.050 -0.458 0.000 0.852 57 N CB -0.357 37.967 38.487 -0.272 0.000 1.003 57 N HN 0.346 nan 8.380 nan 0.000 0.424 58 A N -0.088 122.481 122.820 -0.419 0.000 1.940 58 A HA -0.092 4.226 4.320 -0.003 0.000 0.219 58 A C 2.341 179.802 177.584 -0.205 0.000 1.176 58 A CA 1.720 53.609 52.037 -0.247 0.000 0.631 58 A CB -0.855 18.030 19.000 -0.191 0.000 0.814 58 A HN 0.208 nan 8.150 nan 0.000 0.446 59 V N -1.285 118.462 119.914 -0.279 0.000 2.358 59 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 59 V C 2.376 178.429 176.094 -0.068 0.000 1.047 59 V CA 1.657 63.876 62.300 -0.136 0.000 1.035 59 V CB -1.177 30.518 31.823 -0.214 0.000 0.658 59 V HN 0.624 nan 8.190 nan 0.000 0.452 60 Y N 0.742 120.937 120.300 -0.175 0.000 2.274 60 Y HA -0.132 4.416 4.550 -0.003 0.000 0.290 60 Y C 2.835 178.640 175.900 -0.158 0.000 1.145 60 Y CA 0.949 58.935 58.100 -0.191 0.000 1.203 60 Y CB -1.194 37.155 38.460 -0.184 0.000 0.984 60 Y HN 0.203 nan 8.280 nan 0.000 0.533 61 S N -0.561 115.128 115.700 -0.019 0.000 2.377 61 S HA -0.120 4.348 4.470 -0.003 0.000 0.223 61 S C 2.044 176.565 174.600 -0.132 0.000 1.030 61 S CA 1.184 59.348 58.200 -0.061 0.000 0.970 61 S CB -0.061 63.096 63.200 -0.071 0.000 0.830 61 S HN 0.235 nan 8.310 nan 0.000 0.473 62 K N 0.796 121.051 120.400 -0.241 0.000 2.103 62 K HA 0.065 4.383 4.320 -0.003 0.000 0.204 62 K C -0.354 175.814 176.600 -0.719 0.000 1.052 62 K CA 0.995 56.967 56.287 -0.526 0.000 0.945 62 K CB -0.050 32.016 32.500 -0.724 0.000 0.722 62 K HN 0.271 nan 8.250 nan 0.000 0.443 63 F N 0.871 120.816 119.950 -0.009 0.000 2.389 63 F HA 0.335 4.861 4.527 -0.003 0.000 0.327 63 F C -1.952 173.702 175.800 -0.242 0.000 1.204 63 F CA -2.389 55.578 58.000 -0.055 0.000 1.209 63 F CB 1.502 40.407 39.000 -0.158 0.000 1.460 63 F HN -0.007 nan 8.300 nan 0.000 0.537 64 P HA -0.147 nan 4.420 nan 0.000 0.233 64 P C 1.462 178.715 177.300 -0.078 0.000 1.167 64 P CA 0.869 63.940 63.100 -0.047 0.000 0.770 64 P CB -0.267 31.424 31.700 -0.014 0.000 0.837 65 Y N 0.570 120.852 120.300 -0.031 0.000 2.333 65 Y HA -0.157 4.391 4.550 -0.003 0.000 0.290 65 Y C 2.059 177.786 175.900 -0.287 0.000 1.144 65 Y CA 1.580 59.598 58.100 -0.136 0.000 1.228 65 Y CB -2.381 36.023 38.460 -0.093 0.000 0.985 65 Y HN -0.050 nan 8.280 nan 0.000 0.542 66 T N -2.481 111.541 114.554 -0.887 0.000 3.007 66 T HA -0.140 4.208 4.350 -0.003 0.000 0.270 66 T C 1.412 175.830 174.700 -0.471 0.000 1.107 66 T CA 1.333 62.988 62.100 -0.741 0.000 1.118 66 T CB -1.003 67.369 68.868 -0.826 0.000 0.889 66 T HN 0.621 nan 8.240 nan 0.000 0.506 67 T N -0.871 113.424 114.554 -0.432 0.000 3.069 67 T HA 0.277 4.625 4.350 -0.003 0.000 0.252 67 T C 1.705 176.252 174.700 -0.255 0.000 1.053 67 T CA 0.284 62.148 62.100 -0.393 0.000 0.964 67 T CB -0.036 68.553 68.868 -0.465 0.000 1.005 67 T HN 0.539 nan 8.240 nan 0.000 0.532 68 S N -0.692 114.872 115.700 -0.227 0.000 2.604 68 S HA 0.274 4.742 4.470 -0.003 0.000 0.235 68 S C 0.569 175.085 174.600 -0.140 0.000 1.043 68 S CA -0.614 57.497 58.200 -0.148 0.000 0.997 68 S CB 0.048 63.187 63.200 -0.102 0.000 0.956 68 S HN 0.285 nan 8.310 nan 0.000 0.535 69 Q N 2.010 121.665 119.800 -0.242 0.000 2.230 69 Q HA 0.411 4.749 4.340 -0.003 0.000 0.248 69 Q C -0.908 175.059 176.000 -0.055 0.000 0.915 69 Q CA -0.062 55.589 55.803 -0.253 0.000 0.900 69 Q CB 0.941 29.210 28.738 -0.782 0.000 1.229 69 Q HN 0.441 nan 8.270 nan 0.000 0.439 70 N N -0.370 118.367 118.700 0.061 0.000 2.529 70 N HA 0.581 5.319 4.740 -0.003 0.000 0.278 70 N C -0.365 175.366 175.510 0.369 0.000 1.146 70 N CA 0.132 53.282 53.050 0.167 0.000 0.980 70 N CB 1.018 39.566 38.487 0.101 0.000 1.124 70 N HN 0.699 nan 8.380 nan 0.000 0.458 71 G N 1.289 110.287 108.800 0.330 0.000 2.329 71 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.308 71 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.308 71 G C -2.549 172.432 174.900 0.134 0.000 1.587 71 G CA -0.863 44.380 45.100 0.238 0.000 0.978 71 G HN 0.326 nan 8.290 nan 0.000 0.685 72 P HA -0.010 nan 4.420 nan 0.000 0.229 72 P C 1.146 178.451 177.300 0.008 0.000 1.160 72 P CA 1.080 64.207 63.100 0.046 0.000 0.777 72 P CB -0.151 31.585 31.700 0.061 0.000 0.814 73 N N -1.688 116.952 118.700 -0.100 0.000 2.467 73 N HA -0.019 4.719 4.740 -0.003 0.000 0.184 73 N C 0.136 175.530 175.510 -0.195 0.000 1.106 73 N CA -0.068 52.897 53.050 -0.142 0.000 0.892 73 N CB -0.358 37.999 38.487 -0.217 0.000 0.969 73 N HN -0.048 nan 8.380 nan 0.000 0.454 74 F N 0.526 120.524 119.950 0.080 0.000 2.408 74 F HA 0.562 5.087 4.527 -0.003 0.000 0.325 74 F C 0.937 176.666 175.800 -0.118 0.000 1.082 74 F CA -1.716 56.257 58.000 -0.047 0.000 1.032 74 F CB 1.087 40.069 39.000 -0.031 0.000 1.259 74 F HN -0.047 nan 8.300 nan 0.000 0.503 75 A N -0.001 122.815 122.820 -0.008 0.000 2.797 75 A HA 0.267 4.585 4.320 -0.003 0.000 0.287 75 A C 0.899 178.347 177.584 -0.226 0.000 1.369 75 A CA 0.294 52.232 52.037 -0.164 0.000 0.968 75 A CB -1.251 17.556 19.000 -0.322 0.000 1.069 75 A HN 0.623 nan 8.150 nan 0.000 0.571 76 S N -0.840 114.803 115.700 -0.094 0.000 2.575 76 S HA 0.139 4.608 4.470 -0.003 0.000 0.215 76 S C 0.774 175.332 174.600 -0.069 0.000 0.966 76 S CA 0.431 58.568 58.200 -0.105 0.000 0.911 76 S CB -0.513 62.659 63.200 -0.046 0.000 0.780 76 S HN 0.663 nan 8.310 nan 0.000 0.514 77 T N -2.018 112.504 114.554 -0.054 0.000 2.907 77 T HA 0.528 4.876 4.350 -0.003 0.000 0.290 77 T C 0.471 175.141 174.700 -0.049 0.000 1.066 77 T CA -0.681 61.395 62.100 -0.039 0.000 1.012 77 T CB 1.685 70.547 68.868 -0.010 0.000 1.184 77 T HN -0.081 nan 8.240 nan 0.000 0.522 78 Q N 0.533 120.312 119.800 -0.036 0.000 2.079 78 Q HA -0.002 4.336 4.340 -0.003 0.000 0.200 78 Q C 2.167 178.153 176.000 -0.024 0.000 0.974 78 Q CA 2.338 58.121 55.803 -0.033 0.000 0.840 78 Q CB -1.297 27.427 28.738 -0.024 0.000 0.898 78 Q HN 0.876 nan 8.270 nan 0.000 0.430 79 T N -0.588 113.956 114.554 -0.017 0.000 2.653 79 T HA -0.209 4.139 4.350 -0.003 0.000 0.268 79 T C 1.554 176.246 174.700 -0.013 0.000 1.035 79 T CA 1.536 63.629 62.100 -0.012 0.000 1.154 79 T CB -0.803 68.062 68.868 -0.005 0.000 0.862 79 T HN 0.590 nan 8.240 nan 0.000 0.441 80 G N 0.942 109.733 108.800 -0.014 0.000 2.396 80 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.214 80 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.214 80 G C 1.603 176.496 174.900 -0.011 0.000 1.166 80 G CA 0.343 45.437 45.100 -0.011 0.000 0.793 80 G HN 0.412 nan 8.290 nan 0.000 0.533 81 K N 0.352 120.736 120.400 -0.026 0.000 2.097 81 K HA -0.075 4.243 4.320 -0.003 0.000 0.206 81 K C 2.099 178.719 176.600 0.033 0.000 1.049 81 K CA 1.356 57.659 56.287 0.028 0.000 0.933 81 K CB -0.075 32.419 32.500 -0.009 0.000 0.717 81 K HN 0.116 nan 8.250 nan 0.000 0.442 82 D N 0.742 121.141 120.400 -0.001 0.000 2.097 82 D HA -0.132 4.506 4.640 -0.003 0.000 0.195 82 D C 1.805 178.083 176.300 -0.037 0.000 0.989 82 D CA 1.081 55.069 54.000 -0.020 0.000 0.827 82 D CB 0.023 40.810 40.800 -0.022 0.000 0.966 82 D HN 0.020 nan 8.370 nan 0.000 0.456 83 K N 0.393 120.775 120.400 -0.029 0.000 2.057 83 K HA -0.087 4.231 4.320 -0.003 0.000 0.207 83 K C 2.330 178.916 176.600 -0.024 0.000 1.049 83 K CA 0.376 56.640 56.287 -0.039 0.000 0.931 83 K CB -0.975 31.514 32.500 -0.017 0.000 0.714 83 K HN 0.243 nan 8.250 nan 0.000 0.440 84 C N 1.357 120.660 119.300 0.005 0.000 2.453 84 C HA -0.081 4.377 4.460 -0.003 0.000 0.277 84 C C 2.819 177.791 174.990 -0.029 0.000 1.262 84 C CA 1.125 60.151 59.018 0.014 0.000 1.718 84 C CB -0.857 26.893 27.740 0.018 0.000 2.031 84 C HN 0.388 nan 8.230 nan 0.000 0.480 85 V N 0.772 120.656 119.914 -0.049 0.000 2.626 85 V HA -0.099 4.019 4.120 -0.003 0.000 0.252 85 V C 2.602 178.635 176.094 -0.103 0.000 1.067 85 V CA 2.226 64.478 62.300 -0.080 0.000 1.081 85 V CB -1.146 30.633 31.823 -0.073 0.000 0.686 85 V HN 0.652 nan 8.190 nan 0.000 0.468 86 R N 0.568 120.982 120.500 -0.145 0.000 2.083 86 R HA -0.206 4.132 4.340 -0.003 0.000 0.237 86 R C 2.011 178.031 176.300 -0.467 0.000 1.137 86 R CA 2.467 58.378 56.100 -0.316 0.000 0.951 86 R CB -0.495 29.602 30.300 -0.337 0.000 0.851 86 R HN 0.563 nan 8.270 nan 0.000 0.434 87 D N 0.351 120.629 120.400 -0.203 0.000 2.144 87 D HA -0.105 4.533 4.640 -0.003 0.000 0.200 87 D C 1.944 178.428 176.300 0.307 0.000 0.978 87 D CA 1.156 55.196 54.000 0.066 0.000 0.833 87 D CB -0.138 40.891 40.800 0.382 0.000 0.961 87 D HN 0.325 nan 8.370 nan 0.000 0.470 88 I N 0.774 121.462 120.570 0.196 0.000 2.226 88 I HA -0.165 4.003 4.170 -0.003 0.000 0.245 88 I C 2.474 178.703 176.117 0.187 0.000 1.100 88 I CA 1.423 62.836 61.300 0.188 0.000 1.374 88 I CB -0.400 37.613 38.000 0.022 0.000 1.057 88 I HN 0.027 nan 8.210 nan 0.000 0.413 89 G N -0.349 108.494 108.800 0.072 0.000 2.443 89 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.219 89 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.219 89 G C 1.462 176.466 174.900 0.173 0.000 1.131 89 G CA 0.349 45.494 45.100 0.075 0.000 0.775 89 G HN 0.210 nan 8.290 nan 0.000 0.547 90 Y N 0.177 120.535 120.300 0.098 0.000 2.114 90 Y HA -0.089 4.459 4.550 -0.003 0.000 0.284 90 Y C 2.598 178.514 175.900 0.028 0.000 1.143 90 Y CA 0.293 58.410 58.100 0.028 0.000 1.135 90 Y CB -1.187 37.278 38.460 0.009 0.000 0.980 90 Y HN 0.284 nan 8.280 nan 0.000 0.499 91 Y N -0.795 119.627 120.300 0.203 0.000 2.165 91 Y HA -0.257 4.291 4.550 -0.003 0.000 0.286 91 Y C 2.679 178.634 175.900 0.091 0.000 1.155 91 Y CA 1.358 59.542 58.100 0.140 0.000 1.164 91 Y CB -0.601 37.956 38.460 0.162 0.000 0.978 91 Y HN 0.084 nan 8.280 nan 0.000 0.513 92 L N -0.443 120.919 121.223 0.231 0.000 2.131 92 L HA -0.169 4.169 4.340 -0.003 0.000 0.206 92 L C 2.615 179.493 176.870 0.013 0.000 1.087 92 L CA 1.104 56.023 54.840 0.132 0.000 0.767 92 L CB -0.298 41.828 42.059 0.112 0.000 0.917 92 L HN 0.186 nan 8.230 nan 0.000 0.441 93 R N -0.476 119.998 120.500 -0.044 0.000 2.091 93 R HA -0.205 4.133 4.340 -0.003 0.000 0.238 93 R C 2.220 178.176 176.300 -0.574 0.000 1.136 93 R CA 1.479 57.408 56.100 -0.285 0.000 0.959 93 R CB 0.002 30.155 30.300 -0.246 0.000 0.856 93 R HN 0.215 nan 8.270 nan 0.000 0.437 94 M N -0.097 119.333 119.600 -0.284 0.000 2.229 94 M HA -0.097 4.381 4.480 -0.003 0.000 0.264 94 M C 2.228 178.501 176.300 -0.046 0.000 1.063 94 M CA 1.065 56.294 55.300 -0.120 0.000 1.114 94 M CB -0.673 31.934 32.600 0.012 0.000 1.387 94 M HN 0.041 nan 8.290 nan 0.000 0.420 95 V N 0.707 120.622 119.914 0.002 0.000 2.407 95 V HA -0.257 3.861 4.120 -0.003 0.000 0.248 95 V C 2.675 178.779 176.094 0.017 0.000 1.055 95 V CA 2.224 64.556 62.300 0.054 0.000 1.049 95 V CB -1.443 30.473 31.823 0.156 0.000 0.662 95 V HN 0.628 nan 8.190 nan 0.000 0.455 96 T N -2.154 112.390 114.554 -0.017 0.000 2.746 96 T HA -0.246 4.103 4.350 -0.003 0.000 0.267 96 T C 1.894 176.666 174.700 0.119 0.000 1.039 96 T CA 1.610 63.725 62.100 0.025 0.000 1.142 96 T CB -0.565 68.300 68.868 -0.005 0.000 0.866 96 T HN 0.378 nan 8.240 nan 0.000 0.444 97 Y N 1.289 121.582 120.300 -0.012 0.000 2.224 97 Y HA -0.003 4.545 4.550 -0.003 0.000 0.289 97 Y C 3.211 179.035 175.900 -0.127 0.000 1.146 97 Y CA -0.626 57.454 58.100 -0.032 0.000 1.182 97 Y CB -1.503 36.963 38.460 0.010 0.000 0.983 97 Y HN 0.371 nan 8.280 nan 0.000 0.524 98 C N -0.321 118.925 119.300 -0.090 0.000 2.429 98 C HA -0.169 4.289 4.460 -0.003 0.000 0.277 98 C C 2.887 177.631 174.990 -0.411 0.000 1.262 98 C CA 0.706 59.421 59.018 -0.505 0.000 1.733 98 C CB -1.483 25.542 27.740 -1.191 0.000 2.010 98 C HN 0.469 nan 8.230 nan 0.000 0.483 99 L N 0.295 121.437 121.223 -0.137 0.000 2.056 99 L HA -0.119 4.219 4.340 -0.003 0.000 0.207 99 L C 2.590 179.503 176.870 0.072 0.000 1.078 99 L CA 1.108 56.016 54.840 0.113 0.000 0.749 99 L CB -0.686 41.462 42.059 0.148 0.000 0.901 99 L HN 0.180 nan 8.230 nan 0.000 0.433 100 V N -0.119 119.830 119.914 0.059 0.000 2.332 100 V HA -0.236 3.883 4.120 -0.003 0.000 0.248 100 V C 2.254 178.366 176.094 0.030 0.000 1.055 100 V CA 1.978 64.313 62.300 0.058 0.000 1.038 100 V CB -0.345 31.523 31.823 0.075 0.000 0.651 100 V HN 0.510 nan 8.190 nan 0.000 0.450 101 V N -2.182 117.726 119.914 -0.009 0.000 3.590 101 V HA 0.539 4.658 4.120 -0.003 0.000 0.265 101 V C 1.418 177.501 176.094 -0.018 0.000 1.239 101 V CA 0.618 62.902 62.300 -0.026 0.000 1.117 101 V CB -0.412 31.373 31.823 -0.064 0.000 0.818 101 V HN 0.779 nan 8.190 nan 0.000 0.451 102 G N -0.460 108.342 108.800 0.004 0.000 2.272 102 G HA2 0.218 4.176 3.960 -0.003 0.000 0.280 102 G HA3 0.218 4.176 3.960 -0.003 0.000 0.280 102 G C 0.411 175.346 174.900 0.058 0.000 1.067 102 G CA 0.325 45.467 45.100 0.070 0.000 0.902 102 G HN 1.817 nan 8.290 nan 0.000 0.500 103 G N -2.316 106.457 108.800 -0.044 0.000 2.495 103 G HA2 0.725 4.683 3.960 -0.003 0.000 0.294 103 G HA3 0.725 4.683 3.960 -0.003 0.000 0.294 103 G C 0.617 175.356 174.900 -0.268 0.000 1.397 103 G CA 0.769 45.833 45.100 -0.061 0.000 0.790 103 G HN 1.308 nan 8.290 nan 0.000 0.486 104 T N -2.058 112.361 114.554 -0.226 0.000 3.113 104 T HA 0.198 4.546 4.350 -0.003 0.000 0.256 104 T C 2.362 176.942 174.700 -0.201 0.000 1.131 104 T CA 1.632 63.547 62.100 -0.309 0.000 1.074 104 T CB -0.100 68.386 68.868 -0.638 0.000 0.944 104 T HN 1.277 nan 8.240 nan 0.000 0.516 105 G N 3.077 111.766 108.800 -0.185 0.000 2.649 105 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.220 105 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.220 105 G C -0.549 174.194 174.900 -0.262 0.000 1.189 105 G CA 1.184 46.169 45.100 -0.191 0.000 0.777 105 G HN 0.496 nan 8.290 nan 0.000 0.602 106 P HA 0.060 nan 4.420 nan 0.000 0.223 106 P C 2.041 179.237 177.300 -0.173 0.000 1.151 106 P CA 0.472 63.377 63.100 -0.325 0.000 0.787 106 P CB -0.041 31.690 31.700 0.052 0.000 0.788 107 L N -0.428 120.749 121.223 -0.077 0.000 2.044 107 L HA -0.140 4.198 4.340 -0.003 0.000 0.205 107 L C 2.058 178.930 176.870 0.003 0.000 1.075 107 L CA 1.568 56.418 54.840 0.016 0.000 0.747 107 L CB -0.790 41.353 42.059 0.140 0.000 0.903 107 L HN -0.061 nan 8.230 nan 0.000 0.435 108 D N 0.009 120.414 120.400 0.008 0.000 2.092 108 D HA -0.196 4.442 4.640 -0.003 0.000 0.193 108 D C 1.726 177.979 176.300 -0.078 0.000 0.994 108 D CA 1.444 55.448 54.000 0.006 0.000 0.828 108 D CB -0.216 40.584 40.800 0.001 0.000 0.963 108 D HN 0.294 nan 8.370 nan 0.000 0.450 109 D N -0.564 119.710 120.400 -0.211 0.000 2.097 109 D HA -0.117 4.521 4.640 -0.003 0.000 0.197 109 D C 1.910 178.155 176.300 -0.091 0.000 0.984 109 D CA 0.892 54.735 54.000 -0.262 0.000 0.826 109 D CB -0.282 40.179 40.800 -0.566 0.000 0.973 109 D HN 0.295 nan 8.370 nan 0.000 0.460 110 Y N -0.465 119.811 120.300 -0.040 0.000 2.503 110 Y HA 0.307 4.856 4.550 -0.003 0.000 0.278 110 Y C 1.995 177.827 175.900 -0.114 0.000 1.111 110 Y CA -0.019 58.038 58.100 -0.071 0.000 1.270 110 Y CB -0.019 38.411 38.460 -0.050 0.000 1.063 110 Y HN -0.059 nan 8.280 nan 0.000 0.548 111 L N -2.069 119.164 121.223 0.017 0.000 2.678 111 L HA 0.222 4.560 4.340 -0.003 0.000 0.187 111 L C 1.703 178.513 176.870 -0.099 0.000 1.073 111 L CA 0.396 55.175 54.840 -0.101 0.000 0.883 111 L CB -0.222 41.703 42.059 -0.224 0.000 1.501 111 L HN -0.150 nan 8.230 nan 0.000 0.488 112 I N 0.751 121.283 120.570 -0.064 0.000 2.353 112 I HA -0.053 4.115 4.170 -0.003 0.000 0.248 112 I C 1.117 177.214 176.117 -0.033 0.000 1.119 112 I CA 0.804 62.076 61.300 -0.047 0.000 1.417 112 I CB -0.490 37.498 38.000 -0.020 0.000 1.078 112 I HN 0.338 nan 8.210 nan 0.000 0.421 113 G N 0.262 109.049 108.800 -0.021 0.000 2.367 113 G HA2 0.360 4.318 3.960 -0.003 0.000 0.280 113 G HA3 0.360 4.318 3.960 -0.003 0.000 0.280 113 G C 0.941 175.834 174.900 -0.012 0.000 1.175 113 G CA 0.388 45.479 45.100 -0.014 0.000 1.001 113 G HN 0.584 nan 8.290 nan 0.000 0.437 114 G N 2.338 111.131 108.800 -0.011 0.000 2.176 114 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.232 114 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.232 114 G C 1.276 176.175 174.900 -0.003 0.000 0.986 114 G CA 0.502 45.600 45.100 -0.003 0.000 0.643 114 G HN 0.787 nan 8.290 nan 0.000 0.522 115 I N 1.795 122.354 120.570 -0.017 0.000 2.208 115 I HA 0.124 4.292 4.170 -0.003 0.000 0.245 115 I C 2.890 179.000 176.117 -0.011 0.000 1.097 115 I CA 2.685 63.971 61.300 -0.023 0.000 1.363 115 I CB -0.428 37.546 38.000 -0.043 0.000 1.051 115 I HN 0.512 nan 8.210 nan 0.000 0.413 116 A N -0.605 122.207 122.820 -0.014 0.000 1.969 116 A HA -0.192 4.126 4.320 -0.003 0.000 0.218 116 A C 2.150 179.729 177.584 -0.009 0.000 1.169 116 A CA 1.736 53.763 52.037 -0.016 0.000 0.635 116 A CB -0.605 18.383 19.000 -0.020 0.000 0.810 116 A HN 0.453 nan 8.150 nan 0.000 0.445 117 E N -0.109 120.090 120.200 -0.002 0.000 2.107 117 E HA -0.033 4.315 4.350 -0.003 0.000 0.191 117 E C 1.764 178.376 176.600 0.019 0.000 0.982 117 E CA 0.831 57.230 56.400 -0.002 0.000 0.809 117 E CB -0.266 29.434 29.700 0.001 0.000 0.756 117 E HN 0.697 nan 8.360 nan 0.000 0.459 118 I N 0.729 121.337 120.570 0.064 0.000 2.202 118 I HA -0.279 3.889 4.170 -0.003 0.000 0.242 118 I C 1.732 177.954 176.117 0.175 0.000 1.091 118 I CA 1.205 62.609 61.300 0.172 0.000 1.368 118 I CB -0.250 37.843 38.000 0.156 0.000 1.058 118 I HN 0.141 nan 8.210 nan 0.000 0.410 119 N N -0.017 118.730 118.700 0.077 0.000 2.309 119 N HA -0.153 4.585 4.740 -0.003 0.000 0.182 119 N C 1.965 177.483 175.510 0.013 0.000 1.018 119 N CA 0.397 53.477 53.050 0.050 0.000 0.876 119 N CB 0.032 38.512 38.487 -0.012 0.000 0.972 119 N HN 0.241 nan 8.380 nan 0.000 0.434 120 R N 0.594 121.088 120.500 -0.010 0.000 2.061 120 R HA -0.044 4.294 4.340 -0.003 0.000 0.230 120 R C 1.794 178.051 176.300 -0.073 0.000 1.140 120 R CA 1.550 57.623 56.100 -0.045 0.000 0.940 120 R CB -0.206 30.064 30.300 -0.050 0.000 0.839 120 R HN 0.091 nan 8.270 nan 0.000 0.429 121 T N 0.074 114.562 114.554 -0.109 0.000 2.821 121 T HA -0.085 4.263 4.350 -0.003 0.000 0.267 121 T C 0.962 175.433 174.700 -0.382 0.000 1.046 121 T CA 1.194 63.126 62.100 -0.279 0.000 1.139 121 T CB -0.107 68.512 68.868 -0.415 0.000 0.871 121 T HN 0.156 nan 8.240 nan 0.000 0.454 122 F N 0.809 120.750 119.950 -0.015 0.000 2.727 122 F HA 0.282 4.807 4.527 -0.003 0.000 0.302 122 F C 0.740 176.522 175.800 -0.029 0.000 1.097 122 F CA -0.601 57.393 58.000 -0.009 0.000 1.330 122 F CB 0.011 39.023 39.000 0.020 0.000 1.084 122 F HN -0.027 nan 8.300 nan 0.000 0.578 123 D N 1.656 122.084 120.400 0.047 0.000 2.705 123 D HA -0.201 4.437 4.640 -0.003 0.000 0.240 123 D C -0.745 175.526 176.300 -0.048 0.000 1.137 123 D CA 0.497 54.481 54.000 -0.027 0.000 0.677 123 D CB -1.048 39.723 40.800 -0.049 0.000 1.049 123 D HN 0.185 nan 8.370 nan 0.000 0.427 124 L N 0.448 121.654 121.223 -0.028 0.000 2.307 124 L HA 0.410 4.748 4.340 -0.003 0.000 0.284 124 L C 0.778 177.413 176.870 -0.392 0.000 1.023 124 L CA -0.818 53.973 54.840 -0.082 0.000 0.810 124 L CB 1.912 44.131 42.059 0.267 0.000 1.231 124 L HN 0.047 nan 8.230 nan 0.000 0.423 125 S N 3.319 118.315 115.700 -1.173 0.000 2.513 125 S HA 0.350 4.818 4.470 -0.003 0.000 0.276 125 S C -1.662 172.674 174.600 -0.440 0.000 1.254 125 S CA -1.383 56.241 58.200 -0.961 0.000 1.053 125 S CB 1.269 63.523 63.200 -1.578 0.000 0.958 125 S HN 0.364 nan 8.310 nan 0.000 0.491 126 P HA -0.072 nan 4.420 nan 0.000 0.218 126 P C 1.369 178.696 177.300 0.045 0.000 1.148 126 P CA 1.043 64.164 63.100 0.035 0.000 0.822 126 P CB -0.081 31.613 31.700 -0.010 0.000 0.784 127 S N -1.398 114.240 115.700 -0.104 0.000 2.400 127 S HA -0.186 4.282 4.470 -0.003 0.000 0.232 127 S C 1.618 176.268 174.600 0.083 0.000 1.025 127 S CA 0.993 59.188 58.200 -0.009 0.000 0.993 127 S CB -1.259 61.871 63.200 -0.116 0.000 0.808 127 S HN 0.196 nan 8.310 nan 0.000 0.478 128 W N 1.209 122.381 121.300 -0.214 0.000 2.355 128 W HA -0.017 4.642 4.660 -0.002 0.000 0.309 128 W C 2.127 178.487 176.519 -0.265 0.000 1.206 128 W CA 0.138 57.306 57.345 -0.296 0.000 1.284 128 W CB -1.705 27.471 29.460 -0.474 0.000 1.145 128 W HN 0.376 nan 8.180 nan 0.000 0.502 129 Y N -0.065 120.326 120.300 0.152 0.000 2.224 129 Y HA -0.163 4.386 4.550 -0.002 0.000 0.289 129 Y C 2.556 178.419 175.900 -0.062 0.000 1.146 129 Y CA 1.313 59.379 58.100 -0.057 0.000 1.182 129 Y CB -1.317 37.043 38.460 -0.166 0.000 0.983 129 Y HN -0.312 nan 8.280 nan 0.000 0.524 130 V N -0.159 119.842 119.914 0.147 0.000 2.548 130 V HA -0.221 3.897 4.120 -0.003 0.000 0.249 130 V C 2.287 178.454 176.094 0.122 0.000 1.055 130 V CA 1.984 64.354 62.300 0.115 0.000 1.065 130 V CB -0.330 31.569 31.823 0.126 0.000 0.681 130 V HN 0.294 nan 8.190 nan 0.000 0.462 131 E N 1.010 121.315 120.200 0.174 0.000 2.072 131 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 131 E C 2.149 178.807 176.600 0.098 0.000 0.985 131 E CA 1.610 58.106 56.400 0.160 0.000 0.801 131 E CB -0.478 29.387 29.700 0.275 0.000 0.750 131 E HN 0.476 nan 8.360 nan 0.000 0.452 132 A N 0.559 123.404 122.820 0.041 0.000 1.940 132 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 132 A C 2.312 179.941 177.584 0.075 0.000 1.176 132 A CA 1.518 53.554 52.037 -0.001 0.000 0.631 132 A CB -0.759 18.181 19.000 -0.099 0.000 0.814 132 A HN 0.353 nan 8.150 nan 0.000 0.446 133 L N -1.064 120.188 121.223 0.048 0.000 2.093 133 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 133 L C 2.537 179.464 176.870 0.095 0.000 1.085 133 L CA 1.620 56.505 54.840 0.075 0.000 0.755 133 L CB -0.405 41.690 42.059 0.060 0.000 0.904 133 L HN 0.322 nan 8.230 nan 0.000 0.435 134 K N -0.795 119.658 120.400 0.087 0.000 2.103 134 K HA -0.247 4.071 4.320 -0.003 0.000 0.207 134 K C 2.067 178.692 176.600 0.041 0.000 1.048 134 K CA 1.700 58.023 56.287 0.061 0.000 0.930 134 K CB -0.346 32.191 32.500 0.061 0.000 0.716 134 K HN 0.168 nan 8.250 nan 0.000 0.444 135 Y N 1.510 121.793 120.300 -0.027 0.000 2.070 135 Y HA -0.244 4.304 4.550 -0.003 0.000 0.280 135 Y C 1.837 177.708 175.900 -0.048 0.000 1.148 135 Y CA 1.653 59.725 58.100 -0.046 0.000 1.125 135 Y CB -0.145 38.282 38.460 -0.055 0.000 0.975 135 Y HN -0.057 nan 8.280 nan 0.000 0.492 136 I N 0.133 120.778 120.570 0.124 0.000 2.361 136 I HA -0.299 3.869 4.170 -0.003 0.000 0.251 136 I C 2.466 178.535 176.117 -0.081 0.000 1.133 136 I CA 1.594 62.941 61.300 0.079 0.000 1.413 136 I CB -0.428 37.688 38.000 0.193 0.000 1.073 136 I HN 0.205 nan 8.210 nan 0.000 0.424 137 K N 1.149 121.500 120.400 -0.082 0.000 2.057 137 K HA -0.131 4.187 4.320 -0.003 0.000 0.207 137 K C 2.102 178.401 176.600 -0.502 0.000 1.049 137 K CA 1.503 57.676 56.287 -0.191 0.000 0.931 137 K CB -0.085 32.389 32.500 -0.044 0.000 0.714 137 K HN 0.300 nan 8.250 nan 0.000 0.440 138 A N 0.441 123.041 122.820 -0.368 0.000 2.123 138 A HA 0.005 4.323 4.320 -0.003 0.000 0.214 138 A C 1.168 178.497 177.584 -0.426 0.000 1.152 138 A CA 0.883 52.707 52.037 -0.354 0.000 0.728 138 A CB -0.009 18.834 19.000 -0.262 0.000 0.814 138 A HN 0.302 nan 8.150 nan 0.000 0.464 139 N N -0.214 118.176 118.700 -0.516 0.000 2.187 139 N HA 0.074 4.812 4.740 -0.003 0.000 0.212 139 N C -0.137 175.250 175.510 -0.206 0.000 1.152 139 N CA 0.044 52.848 53.050 -0.411 0.000 0.872 139 N CB 0.212 38.318 38.487 -0.634 0.000 1.025 139 N HN 0.792 nan 8.380 nan 0.000 0.514 144 L N 1.312 122.730 121.223 0.325 0.000 2.464 144 L HA 0.679 5.017 4.340 -0.003 0.000 0.264 144 L C 0.684 177.620 176.870 0.110 0.000 1.199 144 L CA -0.169 54.728 54.840 0.095 0.000 0.818 144 L CB 1.526 43.497 42.059 -0.148 0.000 1.102 144 L HN 0.175 nan 8.230 nan 0.000 0.473 145 S N -0.177 115.553 115.700 0.050 0.000 2.595 145 S HA 0.843 5.311 4.470 -0.003 0.000 0.281 145 S C -0.249 174.365 174.600 0.023 0.000 1.117 145 S CA 0.246 58.471 58.200 0.043 0.000 0.873 145 S CB 1.643 64.862 63.200 0.032 0.000 1.108 145 S HN 1.161 nan 8.310 nan 0.000 0.477 146 G N 3.232 112.044 108.800 0.020 0.000 2.632 146 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.224 146 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.224 146 G C -0.000 174.901 174.900 0.002 0.000 1.341 146 G CA 0.377 45.483 45.100 0.010 0.000 0.880 146 G HN 0.682 nan 8.290 nan 0.000 0.566 147 D N 1.001 121.400 120.400 -0.001 0.000 2.158 147 D HA -0.052 4.586 4.640 -0.003 0.000 0.197 147 D C 0.126 176.416 176.300 -0.016 0.000 0.995 147 D CA 2.034 56.030 54.000 -0.008 0.000 0.846 147 D CB -1.153 39.646 40.800 -0.002 0.000 0.941 147 D HN 0.291 nan 8.370 nan 0.000 0.456 148 P HA -0.090 nan 4.420 nan 0.000 0.215 148 P C 1.276 178.537 177.300 -0.065 0.000 1.157 148 P CA 1.989 65.072 63.100 -0.029 0.000 0.868 148 P CB -0.061 31.624 31.700 -0.025 0.000 0.788 149 A N -0.892 121.899 122.820 -0.048 0.000 1.969 149 A HA -0.038 4.280 4.320 -0.003 0.000 0.218 149 A C 1.367 178.942 177.584 -0.015 0.000 1.169 149 A CA 1.023 53.036 52.037 -0.041 0.000 0.635 149 A CB -1.326 17.716 19.000 0.071 0.000 0.810 149 A HN 0.014 nan 8.150 nan 0.000 0.445 162 A N 1.499 124.245 122.820 -0.123 0.000 1.908 162 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 162 A C 1.718 179.307 177.584 0.008 0.000 1.181 162 A CA 1.982 54.007 52.037 -0.019 0.000 0.627 162 A CB -0.699 18.231 19.000 -0.118 0.000 0.818 162 A HN 0.282 nan 8.150 nan 0.000 0.445 163 N N 0.360 119.063 118.700 0.005 0.000 2.244 163 N HA -0.126 4.612 4.740 -0.003 0.000 0.183 163 N C 2.020 177.533 175.510 0.005 0.000 1.016 163 N CA 1.683 54.776 53.050 0.071 0.000 0.866 163 N CB -0.439 38.100 38.487 0.087 0.000 0.980 163 N HN 0.671 nan 8.380 nan 0.000 0.430 164 S N -0.414 115.199 115.700 -0.145 0.000 2.402 164 S HA -0.095 4.374 4.470 -0.003 0.000 0.229 164 S C 1.748 176.292 174.600 -0.095 0.000 1.021 164 S CA 0.611 58.709 58.200 -0.170 0.000 0.974 164 S CB -0.514 62.497 63.200 -0.316 0.000 0.800 164 S HN 0.264 nan 8.310 nan 0.000 0.484 165 Y N 1.612 121.966 120.300 0.090 0.000 2.243 165 Y HA 0.283 4.831 4.550 -0.004 0.000 0.293 165 Y C 2.290 178.311 175.900 0.203 0.000 1.124 165 Y CA -0.360 57.816 58.100 0.126 0.000 1.159 165 Y CB -0.815 37.696 38.460 0.084 0.000 1.008 165 Y HN 0.220 nan 8.280 nan 0.000 0.527 166 I N 0.100 120.849 120.570 0.298 0.000 2.163 166 I HA -0.330 3.838 4.170 -0.003 0.000 0.243 166 I C 1.852 178.102 176.117 0.221 0.000 1.085 166 I CA 1.720 63.171 61.300 0.252 0.000 1.347 166 I CB -0.311 37.812 38.000 0.205 0.000 1.044 166 I HN 0.146 nan 8.210 nan 0.000 0.408 167 D N -0.325 120.185 120.400 0.182 0.000 2.178 167 D HA -0.212 4.426 4.640 -0.003 0.000 0.202 167 D C 1.900 178.312 176.300 0.186 0.000 0.974 167 D CA 1.106 55.196 54.000 0.149 0.000 0.841 167 D CB -0.247 40.616 40.800 0.105 0.000 0.953 167 D HN 0.373 nan 8.370 nan 0.000 0.478 168 Y N 1.542 121.908 120.300 0.109 0.000 2.181 168 Y HA -0.165 4.382 4.550 -0.004 0.000 0.288 168 Y C 2.211 178.187 175.900 0.127 0.000 1.146 168 Y CA 1.609 59.778 58.100 0.115 0.000 1.164 168 Y CB -0.285 38.268 38.460 0.154 0.000 0.982 168 Y HN -0.053 nan 8.280 nan 0.000 0.515 169 A N 0.407 123.353 122.820 0.210 0.000 1.877 169 A HA -0.171 4.148 4.320 -0.003 0.000 0.216 169 A C 2.278 179.931 177.584 0.116 0.000 1.186 169 A CA 1.991 54.132 52.037 0.173 0.000 0.620 169 A CB -1.142 18.067 19.000 0.349 0.000 0.822 169 A HN 0.554 nan 8.150 nan 0.000 0.443 170 I N 0.026 120.665 120.570 0.115 0.000 2.163 170 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 170 I C 2.128 178.267 176.117 0.036 0.000 1.085 170 I CA 1.871 63.218 61.300 0.080 0.000 1.347 170 I CB -0.566 37.484 38.000 0.084 0.000 1.044 170 I HN 0.418 nan 8.210 nan 0.000 0.408 171 N N 0.631 119.335 118.700 0.008 0.000 2.309 171 N HA -0.083 4.655 4.740 -0.003 0.000 0.182 171 N C 1.831 177.296 175.510 -0.074 0.000 1.018 171 N CA 0.941 53.976 53.050 -0.025 0.000 0.876 171 N CB -0.146 38.329 38.487 -0.021 0.000 0.972 171 N HN 0.333 nan 8.380 nan 0.000 0.434 172 A N 0.491 123.231 122.820 -0.135 0.000 2.067 172 A HA 0.004 4.322 4.320 -0.003 0.000 0.219 172 A C 1.812 179.364 177.584 -0.053 0.000 1.158 172 A CA 0.845 52.796 52.037 -0.143 0.000 0.661 172 A CB -0.293 18.589 19.000 -0.196 0.000 0.801 172 A HN 0.221 nan 8.150 nan 0.000 0.452 173 L N -0.852 120.365 121.223 -0.010 0.000 2.567 173 L HA 0.150 4.488 4.340 -0.003 0.000 0.225 173 L C 0.424 177.299 176.870 0.008 0.000 1.119 173 L CA -0.096 54.754 54.840 0.016 0.000 0.871 173 L CB 0.135 42.230 42.059 0.059 0.000 1.036 173 L HN 0.188 nan 8.230 nan 0.000 0.459 174 S N 0.000 115.701 115.700 0.002 0.000 2.498 174 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 174 S CA 0.000 58.205 58.200 0.008 0.000 1.107 174 S CB 0.000 63.212 63.200 0.020 0.000 0.593 174 S HN 0.000 nan 8.310 nan 0.000 0.517