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 2iuo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYRFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI IGAINFKLDV 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 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.413 124.987 120.570 0.008 0.000 2.752 2 I HA 0.204 4.376 4.170 0.004 0.000 0.287 2 I C -0.658 175.463 176.117 0.008 0.000 1.188 2 I CA 0.579 61.885 61.300 0.010 0.000 1.427 2 I CB 0.302 38.308 38.000 0.010 0.000 1.365 2 I HN 0.606 nan 8.210 nan 0.000 0.585 3 Q N 6.106 125.911 119.800 0.009 0.000 2.347 3 Q HA 0.472 4.814 4.340 0.004 0.000 0.271 3 Q C -1.109 174.894 176.000 0.006 0.000 1.064 3 Q CA -0.728 55.079 55.803 0.006 0.000 0.800 3 Q CB 2.133 30.874 28.738 0.006 0.000 1.304 3 Q HN 0.755 nan 8.270 nan 0.000 0.438 4 S N 1.000 116.702 115.700 0.003 0.000 2.599 4 S HA 0.641 5.113 4.470 0.004 0.000 0.287 4 S C -0.457 174.143 174.600 -0.001 0.000 1.105 4 S CA -0.878 57.323 58.200 0.001 0.000 0.899 4 S CB 2.363 65.564 63.200 0.001 0.000 1.100 4 S HN 0.364 nan 8.310 nan 0.000 0.482 5 Q N 0.766 120.564 119.800 -0.004 0.000 2.205 5 Q HA 0.509 4.851 4.340 0.004 0.000 0.249 5 Q C 0.638 176.634 176.000 -0.006 0.000 0.948 5 Q CA -0.514 55.286 55.803 -0.005 0.000 0.895 5 Q CB 1.718 30.451 28.738 -0.008 0.000 1.249 5 Q HN 0.931 nan 8.270 nan 0.000 0.458 6 I N -2.609 117.957 120.570 -0.006 0.000 4.526 6 I HA 0.341 4.513 4.170 0.004 0.000 0.330 6 I C 0.119 176.231 176.117 -0.008 0.000 1.323 6 I CA -0.195 61.101 61.300 -0.007 0.000 1.218 6 I CB 0.724 38.721 38.000 -0.006 0.000 1.233 6 I HN 0.227 nan 8.210 nan 0.000 0.430 7 N N 2.487 121.182 118.700 -0.008 0.000 2.524 7 N HA 0.265 5.007 4.740 0.004 0.000 0.261 7 N C 0.963 176.467 175.510 -0.010 0.000 0.998 7 N CA -0.737 52.308 53.050 -0.008 0.000 0.915 7 N CB 1.297 39.780 38.487 -0.006 0.000 1.187 7 N HN 0.325 nan 8.380 nan 0.000 0.507 8 R N 2.729 123.222 120.500 -0.012 0.000 2.200 8 R HA -0.065 4.277 4.340 0.004 0.000 0.234 8 R C 0.319 176.611 176.300 -0.012 0.000 1.127 8 R CA 0.962 57.053 56.100 -0.014 0.000 0.989 8 R CB -0.275 30.015 30.300 -0.017 0.000 0.869 8 R HN 0.335 nan 8.270 nan 0.000 0.459 9 N N 1.140 119.834 118.700 -0.010 0.000 2.289 9 N HA -0.102 4.640 4.740 0.004 0.000 0.184 9 N C 1.607 177.113 175.510 -0.007 0.000 1.016 9 N CA 1.035 54.081 53.050 -0.008 0.000 0.872 9 N CB -0.089 38.394 38.487 -0.006 0.000 0.973 9 N HN 0.255 nan 8.380 nan 0.000 0.433 10 I N 1.035 121.601 120.570 -0.007 0.000 2.163 10 I HA -0.149 4.024 4.170 0.004 0.000 0.240 10 I C 2.152 178.265 176.117 -0.006 0.000 1.081 10 I CA 1.037 62.334 61.300 -0.005 0.000 1.353 10 I CB -0.709 37.288 38.000 -0.005 0.000 1.054 10 I HN 0.081 nan 8.210 nan 0.000 0.407 11 R N 0.557 121.051 120.500 -0.009 0.000 2.115 11 R HA -0.003 4.339 4.340 0.004 0.000 0.230 11 R C 2.271 178.564 176.300 -0.011 0.000 1.111 11 R CA 0.788 56.882 56.100 -0.011 0.000 0.976 11 R CB -0.613 29.677 30.300 -0.018 0.000 0.870 11 R HN 0.396 nan 8.270 nan 0.000 0.445 12 L N 0.495 121.711 121.223 -0.011 0.000 2.109 12 L HA -0.147 4.195 4.340 0.004 0.000 0.207 12 L C 1.740 178.609 176.870 -0.002 0.000 1.086 12 L CA 1.057 55.892 54.840 -0.008 0.000 0.760 12 L CB -0.444 41.609 42.059 -0.010 0.000 0.910 12 L HN 0.026 nan 8.230 nan 0.000 0.437 13 D N 0.259 120.658 120.400 -0.002 0.000 2.123 13 D HA -0.194 4.448 4.640 0.004 0.000 0.196 13 D C 2.065 178.366 176.300 0.003 0.000 0.992 13 D CA 1.077 55.078 54.000 0.001 0.000 0.833 13 D CB -0.134 40.666 40.800 -0.000 0.000 0.954 13 D HN 0.119 nan 8.370 nan 0.000 0.455 14 L N 0.888 122.112 121.223 0.002 0.000 2.046 14 L HA -0.090 4.252 4.340 0.004 0.000 0.208 14 L C 2.112 178.988 176.870 0.009 0.000 1.077 14 L CA 1.753 56.595 54.840 0.004 0.000 0.747 14 L CB -0.792 41.268 42.059 0.001 0.000 0.896 14 L HN -0.018 nan 8.230 nan 0.000 0.432 15 A N -0.666 122.159 122.820 0.009 0.000 1.908 15 A HA -0.249 4.073 4.320 0.004 0.000 0.218 15 A C 1.990 179.591 177.584 0.028 0.000 1.181 15 A CA 2.062 54.112 52.037 0.021 0.000 0.627 15 A CB -0.854 18.154 19.000 0.013 0.000 0.818 15 A HN 0.566 nan 8.150 nan 0.000 0.445 16 D N 0.033 120.444 120.400 0.019 0.000 2.097 16 D HA -0.030 4.612 4.640 0.004 0.000 0.197 16 D C 2.290 178.599 176.300 0.016 0.000 0.984 16 D CA 1.486 55.497 54.000 0.019 0.000 0.826 16 D CB -0.613 40.194 40.800 0.013 0.000 0.973 16 D HN 0.423 nan 8.370 nan 0.000 0.460 17 A N 1.117 123.944 122.820 0.011 0.000 1.892 17 A HA -0.195 4.127 4.320 0.004 0.000 0.218 17 A C 2.408 179.996 177.584 0.007 0.000 1.188 17 A CA 1.155 53.196 52.037 0.007 0.000 0.631 17 A CB -0.880 18.123 19.000 0.005 0.000 0.822 17 A HN 0.196 nan 8.150 nan 0.000 0.447 18 I N -0.349 120.229 120.570 0.013 0.000 2.127 18 I HA -0.295 3.877 4.170 0.004 0.000 0.241 18 I C 2.423 178.545 176.117 0.007 0.000 1.075 18 I CA 1.409 62.718 61.300 0.014 0.000 1.334 18 I CB -0.352 37.668 38.000 0.034 0.000 1.040 18 I HN 0.321 nan 8.210 nan 0.000 0.405 19 L N -0.314 120.924 121.223 0.026 0.000 2.083 19 L HA -0.235 4.107 4.340 0.004 0.000 0.209 19 L C 2.565 179.431 176.870 -0.007 0.000 1.083 19 L CA 0.868 55.721 54.840 0.021 0.000 0.752 19 L CB -0.589 41.505 42.059 0.057 0.000 0.899 19 L HN 0.301 nan 8.230 nan 0.000 0.433 20 L N -0.503 120.719 121.223 -0.001 0.000 2.017 20 L HA -0.214 4.128 4.340 0.004 0.000 0.208 20 L C 2.780 179.639 176.870 -0.019 0.000 1.073 20 L CA 2.059 56.895 54.840 -0.008 0.000 0.745 20 L CB -0.721 41.337 42.059 -0.003 0.000 0.894 20 L HN 0.175 nan 8.230 nan 0.000 0.432 21 S N -0.783 114.905 115.700 -0.019 0.000 2.359 21 S HA -0.300 4.172 4.470 0.004 0.000 0.224 21 S C 2.228 176.802 174.600 -0.044 0.000 1.035 21 S CA 1.829 60.014 58.200 -0.026 0.000 1.018 21 S CB -0.403 62.786 63.200 -0.019 0.000 0.876 21 S HN 0.519 nan 8.310 nan 0.000 0.448 22 K N 0.412 120.774 120.400 -0.063 0.000 2.074 22 K HA -0.138 4.184 4.320 0.004 0.000 0.209 22 K C 2.115 178.655 176.600 -0.101 0.000 1.048 22 K CA 1.461 57.682 56.287 -0.111 0.000 0.926 22 K CB -0.512 31.879 32.500 -0.183 0.000 0.713 22 K HN 0.437 nan 8.250 nan 0.000 0.444 23 A N 1.043 123.820 122.820 -0.073 0.000 1.897 23 A HA -0.111 4.211 4.320 0.004 0.000 0.215 23 A C 1.873 179.432 177.584 -0.042 0.000 1.181 23 A CA 1.409 53.412 52.037 -0.057 0.000 0.620 23 A CB -0.297 18.683 19.000 -0.035 0.000 0.821 23 A HN 0.283 nan 8.150 nan 0.000 0.443 24 K N 0.058 120.437 120.400 -0.034 0.000 2.103 24 K HA -0.141 4.181 4.320 0.004 0.000 0.207 24 K C 1.568 178.150 176.600 -0.029 0.000 1.048 24 K CA 1.693 57.965 56.287 -0.026 0.000 0.930 24 K CB -0.146 32.342 32.500 -0.021 0.000 0.716 24 K HN 0.410 nan 8.250 nan 0.000 0.444 25 K N 0.552 120.929 120.400 -0.038 0.000 2.444 25 K HA -0.049 4.273 4.320 0.004 0.000 0.193 25 K C -0.158 176.414 176.600 -0.045 0.000 1.024 25 K CA 0.261 56.525 56.287 -0.039 0.000 1.077 25 K CB 0.173 32.648 32.500 -0.042 0.000 0.833 25 K HN 0.043 nan 8.250 nan 0.000 0.517 26 D N 1.104 121.473 120.400 -0.052 0.000 2.689 26 D HA -0.163 4.480 4.640 0.004 0.000 0.237 26 D C -1.129 175.129 176.300 -0.069 0.000 1.148 26 D CA 0.432 54.399 54.000 -0.055 0.000 0.656 26 D CB -0.648 40.130 40.800 -0.036 0.000 1.050 26 D HN -0.059 nan 8.370 nan 0.000 0.426 27 L N 0.395 121.557 121.223 -0.102 0.000 2.375 27 L HA 0.552 4.894 4.340 0.004 0.000 0.268 27 L C 1.066 177.822 176.870 -0.189 0.000 1.058 27 L CA -0.649 54.117 54.840 -0.124 0.000 0.803 27 L CB 1.395 43.376 42.059 -0.130 0.000 1.212 27 L HN 0.271 nan 8.230 nan 0.000 0.451 28 S N 0.174 115.781 115.700 -0.156 0.000 2.651 28 S HA 0.435 4.907 4.470 0.004 0.000 0.291 28 S C 1.076 175.560 174.600 -0.194 0.000 1.141 28 S CA -0.480 57.624 58.200 -0.161 0.000 1.027 28 S CB 0.590 63.769 63.200 -0.035 0.000 1.043 28 S HN 0.364 nan 8.310 nan 0.000 0.530 29 F N 1.078 121.032 119.950 0.006 0.000 2.171 29 F HA -0.012 4.517 4.527 0.004 0.000 0.300 29 F C 2.831 178.637 175.800 0.010 0.000 1.090 29 F CA 1.405 59.409 58.000 0.006 0.000 1.293 29 F CB -0.736 38.267 39.000 0.004 0.000 1.013 29 F HN 0.784 nan 8.300 nan 0.000 0.486 30 A N 0.541 123.456 122.820 0.159 0.000 1.908 30 A HA -0.257 4.065 4.320 0.004 0.000 0.218 30 A C 2.177 179.798 177.584 0.062 0.000 1.181 30 A CA 1.990 54.086 52.037 0.098 0.000 0.627 30 A CB -0.904 18.138 19.000 0.071 0.000 0.818 30 A HN 0.577 nan 8.150 nan 0.000 0.445 31 E N -0.202 120.019 120.200 0.034 0.000 2.107 31 E HA -0.117 4.235 4.350 0.004 0.000 0.191 31 E C 1.884 178.494 176.600 0.017 0.000 0.982 31 E CA 1.109 57.518 56.400 0.015 0.000 0.809 31 E CB -0.456 29.240 29.700 -0.007 0.000 0.756 31 E HN 0.591 nan 8.360 nan 0.000 0.459 32 I N 1.839 122.418 120.570 0.015 0.000 2.208 32 I HA -0.254 3.918 4.170 0.004 0.000 0.245 32 I C 2.673 178.826 176.117 0.060 0.000 1.097 32 I CA 1.383 62.700 61.300 0.029 0.000 1.363 32 I CB -0.281 37.735 38.000 0.028 0.000 1.051 32 I HN 0.257 nan 8.210 nan 0.000 0.413 33 A N -0.421 122.450 122.820 0.085 0.000 2.016 33 A HA -0.144 4.178 4.320 0.004 0.000 0.217 33 A C 1.008 178.628 177.584 0.060 0.000 1.162 33 A CA 0.463 52.551 52.037 0.086 0.000 0.662 33 A CB -0.531 18.531 19.000 0.104 0.000 0.812 33 A HN 0.408 nan 8.150 nan 0.000 0.450 34 D N -1.210 119.219 120.400 0.048 0.000 2.458 34 D HA 0.374 5.016 4.640 0.004 0.000 0.243 34 D C 1.150 177.467 176.300 0.028 0.000 1.146 34 D CA 1.602 55.623 54.000 0.034 0.000 0.877 34 D CB 0.256 41.072 40.800 0.027 0.000 1.176 34 D HN 0.544 nan 8.370 nan 0.000 0.461 35 G N 2.517 111.331 108.800 0.024 0.000 2.195 35 G HA2 -0.272 3.691 3.960 0.004 0.000 0.224 35 G HA3 -0.272 3.691 3.960 0.004 0.000 0.224 35 G C 1.198 176.112 174.900 0.023 0.000 0.990 35 G CA 0.391 45.503 45.100 0.020 0.000 0.639 35 G HN 0.575 nan 8.290 nan 0.000 0.514 36 T N 0.015 114.588 114.554 0.031 0.000 3.057 36 T HA 0.400 4.752 4.350 0.004 0.000 0.254 36 T C 2.212 176.930 174.700 0.029 0.000 1.094 36 T CA 2.118 64.241 62.100 0.038 0.000 1.088 36 T CB -0.301 68.603 68.868 0.059 0.000 0.934 36 T HN 1.962 nan 8.240 nan 0.000 0.497 37 G N 1.213 110.024 108.800 0.020 0.000 2.212 37 G HA2 -0.236 3.726 3.960 0.004 0.000 0.266 37 G HA3 -0.236 3.726 3.960 0.004 0.000 0.266 37 G C 0.076 174.975 174.900 -0.002 0.000 0.978 37 G CA 0.293 45.396 45.100 0.005 0.000 0.632 37 G HN 0.518 nan 8.290 nan 0.000 0.537 38 L N 0.678 121.916 121.223 0.024 0.000 2.325 38 L HA 0.769 5.112 4.340 0.004 0.000 0.278 38 L C 1.052 177.963 176.870 0.068 0.000 1.023 38 L CA -0.682 54.177 54.840 0.032 0.000 0.811 38 L CB 1.739 43.868 42.059 0.117 0.000 1.249 38 L HN 0.271 nan 8.230 nan 0.000 0.431 39 A N 1.482 124.338 122.820 0.060 0.000 2.531 39 A HA 0.016 4.338 4.320 0.004 0.000 0.236 39 A C 1.220 178.871 177.584 0.111 0.000 1.062 39 A CA 0.002 52.081 52.037 0.070 0.000 0.760 39 A CB 0.166 19.197 19.000 0.052 0.000 0.995 39 A HN 0.979 nan 8.150 nan 0.000 0.501 40 E N 1.714 121.960 120.200 0.077 0.000 2.114 40 E HA -0.286 4.066 4.350 0.004 0.000 0.199 40 E C 2.092 178.719 176.600 0.046 0.000 1.008 40 E CA 1.763 58.207 56.400 0.074 0.000 0.810 40 E CB -0.138 29.597 29.700 0.059 0.000 0.739 40 E HN 0.841 nan 8.360 nan 0.000 0.456 41 A N 0.195 123.037 122.820 0.037 0.000 1.930 41 A HA -0.172 4.150 4.320 0.004 0.000 0.217 41 A C 1.944 179.540 177.584 0.019 0.000 1.175 41 A CA 1.197 53.234 52.037 -0.001 0.000 0.627 41 A CB -0.734 18.269 19.000 0.004 0.000 0.815 41 A HN 0.457 nan 8.150 nan 0.000 0.443 42 F N 0.484 120.417 119.950 -0.028 0.000 2.113 42 F HA -0.119 4.410 4.527 0.004 0.000 0.297 42 F C 2.260 178.055 175.800 -0.009 0.000 1.103 42 F CA 1.928 59.920 58.000 -0.014 0.000 1.248 42 F CB -0.162 38.834 39.000 -0.006 0.000 0.999 42 F HN 0.027 nan 8.300 nan 0.000 0.475 43 V N -0.404 119.576 119.914 0.110 0.000 2.358 43 V HA -0.281 3.841 4.120 0.004 0.000 0.246 43 V C 2.281 178.349 176.094 -0.042 0.000 1.047 43 V CA 2.320 64.649 62.300 0.049 0.000 1.035 43 V CB -1.092 30.808 31.823 0.127 0.000 0.658 43 V HN 0.402 nan 8.190 nan 0.000 0.452 44 T N 0.547 115.065 114.554 -0.058 0.000 2.746 44 T HA -0.161 4.191 4.350 0.004 0.000 0.267 44 T C 2.092 176.665 174.700 -0.211 0.000 1.039 44 T CA 1.635 63.636 62.100 -0.165 0.000 1.142 44 T CB -0.443 68.193 68.868 -0.387 0.000 0.866 44 T HN 0.565 nan 8.240 nan 0.000 0.444 45 A N 1.478 124.159 122.820 -0.232 0.000 1.908 45 A HA 0.105 4.427 4.320 0.004 0.000 0.218 45 A C 2.643 180.083 177.584 -0.240 0.000 1.181 45 A CA 1.910 53.806 52.037 -0.236 0.000 0.627 45 A CB -1.113 17.738 19.000 -0.249 0.000 0.818 45 A HN 0.514 nan 8.150 nan 0.000 0.445 46 A N -0.091 122.541 122.820 -0.313 0.000 1.877 46 A HA -0.069 4.253 4.320 0.004 0.000 0.216 46 A C 2.149 179.664 177.584 -0.117 0.000 1.186 46 A CA 1.506 53.394 52.037 -0.248 0.000 0.620 46 A CB -0.677 18.149 19.000 -0.289 0.000 0.822 46 A HN 0.484 nan 8.150 nan 0.000 0.443 47 L N -0.728 120.457 121.223 -0.064 0.000 2.079 47 L HA -0.170 4.172 4.340 0.004 0.000 0.210 47 L C 1.951 178.819 176.870 -0.004 0.000 1.081 47 L CA 1.034 55.878 54.840 0.007 0.000 0.752 47 L CB -0.504 41.619 42.059 0.107 0.000 0.896 47 L HN 0.365 nan 8.230 nan 0.000 0.433 48 L N -0.528 120.667 121.223 -0.046 0.000 2.612 48 L HA 0.172 4.514 4.340 0.004 0.000 0.230 48 L C 1.302 178.137 176.870 -0.058 0.000 1.140 48 L CA 0.491 55.302 54.840 -0.048 0.000 0.896 48 L CB -0.266 41.740 42.059 -0.087 0.000 1.065 48 L HN 0.499 nan 8.230 nan 0.000 0.447 49 G N -0.237 108.523 108.800 -0.067 0.000 2.141 49 G HA2 -0.221 3.741 3.960 0.004 0.000 0.231 49 G HA3 -0.221 3.741 3.960 0.004 0.000 0.231 49 G C 0.711 175.567 174.900 -0.074 0.000 0.984 49 G CA -0.085 44.980 45.100 -0.059 0.000 0.660 49 G HN 0.331 nan 8.290 nan 0.000 0.525 50 Q N -0.655 119.082 119.800 -0.106 0.000 2.247 50 Q HA 0.266 4.608 4.340 0.004 0.000 0.211 50 Q C 0.842 176.757 176.000 -0.142 0.000 0.861 50 Q CA 0.739 56.476 55.803 -0.110 0.000 0.949 50 Q CB 0.770 29.442 28.738 -0.109 0.000 1.115 50 Q HN 0.678 nan 8.270 nan 0.000 0.507 51 Q N -0.668 119.011 119.800 -0.200 0.000 2.511 51 Q HA 0.701 5.044 4.340 0.004 0.000 0.289 51 Q C -1.345 174.548 176.000 -0.178 0.000 1.021 51 Q CA -0.657 54.990 55.803 -0.260 0.000 0.785 51 Q CB 1.994 30.296 28.738 -0.726 0.000 1.472 51 Q HN 0.044 nan 8.270 nan 0.000 0.411 52 A N 1.399 124.183 122.820 -0.061 0.000 2.305 52 A HA 0.697 5.020 4.320 0.004 0.000 0.322 52 A C -0.517 177.123 177.584 0.092 0.000 1.187 52 A CA -0.514 51.533 52.037 0.016 0.000 0.825 52 A CB 0.418 19.454 19.000 0.060 0.000 1.164 52 A HN 0.558 nan 8.150 nan 0.000 0.498 53 L N 3.502 124.766 121.223 0.069 0.000 2.326 53 L HA 0.336 4.678 4.340 0.004 0.000 0.278 53 L C -1.985 174.951 176.870 0.111 0.000 1.092 53 L CA -1.860 53.058 54.840 0.130 0.000 0.810 53 L CB 1.249 43.355 42.059 0.078 0.000 1.153 53 L HN 0.484 nan 8.230 nan 0.000 0.439 54 P HA 0.032 nan 4.420 nan 0.000 0.271 54 P C 0.159 177.491 177.300 0.054 0.000 1.233 54 P CA -0.197 62.946 63.100 0.071 0.000 0.789 54 P CB 0.701 32.434 31.700 0.055 0.000 0.951 55 A N 1.019 123.861 122.820 0.037 0.000 1.902 55 A HA -0.208 4.114 4.320 0.004 0.000 0.217 55 A C 1.743 179.343 177.584 0.027 0.000 1.181 55 A CA 1.999 54.053 52.037 0.029 0.000 0.623 55 A CB -1.367 17.646 19.000 0.021 0.000 0.818 55 A HN 0.477 nan 8.150 nan 0.000 0.443 56 D N -0.070 120.345 120.400 0.026 0.000 2.117 56 D HA -0.024 4.618 4.640 0.004 0.000 0.197 56 D C 2.251 178.569 176.300 0.030 0.000 0.987 56 D CA 1.536 55.550 54.000 0.023 0.000 0.829 56 D CB -0.408 40.404 40.800 0.019 0.000 0.961 56 D HN 0.408 nan 8.370 nan 0.000 0.460 57 A N 0.938 123.783 122.820 0.042 0.000 1.902 57 A HA -0.033 4.290 4.320 0.004 0.000 0.217 57 A C 2.308 179.921 177.584 0.047 0.000 1.181 57 A CA 2.170 54.239 52.037 0.053 0.000 0.623 57 A CB -0.802 18.247 19.000 0.082 0.000 0.818 57 A HN 0.222 nan 8.150 nan 0.000 0.443 58 A N -0.132 122.714 122.820 0.044 0.000 1.917 58 A HA -0.224 4.099 4.320 0.004 0.000 0.219 58 A C 2.268 179.867 177.584 0.025 0.000 1.182 58 A CA 1.756 53.813 52.037 0.034 0.000 0.633 58 A CB -0.494 18.523 19.000 0.030 0.000 0.819 58 A HN 0.562 nan 8.150 nan 0.000 0.448 59 R N -1.505 119.009 120.500 0.023 0.000 2.075 59 R HA -0.053 4.290 4.340 0.004 0.000 0.232 59 R C 2.067 178.377 176.300 0.017 0.000 1.126 59 R CA 1.190 57.301 56.100 0.017 0.000 0.963 59 R CB -0.482 29.827 30.300 0.015 0.000 0.858 59 R HN 0.435 nan 8.270 nan 0.000 0.435 60 L N 0.740 121.976 121.223 0.021 0.000 1.994 60 L HA -0.169 4.173 4.340 0.004 0.000 0.208 60 L C 2.431 179.313 176.870 0.020 0.000 1.071 60 L CA 1.662 56.514 54.840 0.020 0.000 0.745 60 L CB -0.679 41.395 42.059 0.025 0.000 0.892 60 L HN 0.088 nan 8.230 nan 0.000 0.431 61 V N -2.865 117.065 119.914 0.027 0.000 2.490 61 V HA -0.057 4.065 4.120 0.004 0.000 0.250 61 V C 2.327 178.430 176.094 0.016 0.000 1.061 61 V CA 1.607 63.921 62.300 0.025 0.000 1.064 61 V CB -1.938 29.907 31.823 0.037 0.000 0.670 61 V HN 0.406 nan 8.190 nan 0.000 0.461 62 G N 0.096 108.905 108.800 0.015 0.000 2.440 62 G HA2 -0.155 3.807 3.960 0.004 0.000 0.218 62 G HA3 -0.155 3.807 3.960 0.004 0.000 0.218 62 G C 1.719 176.623 174.900 0.006 0.000 1.154 62 G CA 1.357 46.463 45.100 0.010 0.000 0.767 62 G HN 0.893 nan 8.290 nan 0.000 0.552 63 A N 0.787 123.611 122.820 0.007 0.000 1.855 63 A HA 0.046 4.368 4.320 0.004 0.000 0.215 63 A C 2.280 179.864 177.584 0.000 0.000 1.191 63 A CA 1.986 54.025 52.037 0.004 0.000 0.613 63 A CB -0.400 18.602 19.000 0.005 0.000 0.829 63 A HN 0.337 nan 8.150 nan 0.000 0.442 64 K N -0.751 119.650 120.400 0.001 0.000 2.152 64 K HA -0.031 4.291 4.320 0.004 0.000 0.206 64 K C 1.184 177.777 176.600 -0.012 0.000 1.048 64 K CA 1.313 57.597 56.287 -0.006 0.000 0.933 64 K CB -0.226 32.272 32.500 -0.005 0.000 0.721 64 K HN 0.461 nan 8.250 nan 0.000 0.447 65 L N 0.331 121.549 121.223 -0.009 0.000 2.728 65 L HA 0.077 4.419 4.340 0.004 0.000 0.238 65 L C -0.656 176.208 176.870 -0.010 0.000 1.143 65 L CA -0.247 54.584 54.840 -0.014 0.000 0.937 65 L CB 0.281 42.333 42.059 -0.011 0.000 1.225 65 L HN 0.132 nan 8.230 nan 0.000 0.507 66 D N 1.333 121.729 120.400 -0.006 0.000 2.697 66 D HA -0.175 4.467 4.640 0.004 0.000 0.238 66 D C -0.240 176.058 176.300 -0.002 0.000 1.152 66 D CA 0.945 54.942 54.000 -0.004 0.000 0.666 66 D CB -1.126 39.671 40.800 -0.006 0.000 1.037 66 D HN 0.217 nan 8.370 nan 0.000 0.423 67 L N 0.477 121.700 121.223 -0.000 0.000 2.379 67 L HA 0.325 4.668 4.340 0.004 0.000 0.269 67 L C 1.323 178.195 176.870 0.002 0.000 1.084 67 L CA -0.984 53.857 54.840 0.002 0.000 0.802 67 L CB 0.748 42.810 42.059 0.004 0.000 1.175 67 L HN 0.013 nan 8.230 nan 0.000 0.448 68 D N 0.248 120.649 120.400 0.002 0.000 2.414 68 D HA 0.012 4.654 4.640 0.004 0.000 0.251 68 D C 0.617 176.919 176.300 0.003 0.000 1.252 68 D CA -0.357 53.644 54.000 0.002 0.000 0.999 68 D CB 0.698 41.499 40.800 0.001 0.000 1.093 68 D HN 0.331 nan 8.370 nan 0.000 0.515 69 E N -0.478 119.724 120.200 0.003 0.000 2.072 69 E HA -0.112 4.240 4.350 0.004 0.000 0.190 69 E C 1.419 178.022 176.600 0.004 0.000 0.982 69 E CA 0.894 57.296 56.400 0.004 0.000 0.803 69 E CB -0.300 29.402 29.700 0.004 0.000 0.755 69 E HN 0.482 nan 8.360 nan 0.000 0.453 70 D N 0.246 120.648 120.400 0.003 0.000 2.123 70 D HA -0.084 4.558 4.640 0.004 0.000 0.196 70 D C 2.013 178.315 176.300 0.003 0.000 0.992 70 D CA 1.036 55.037 54.000 0.003 0.000 0.833 70 D CB -0.223 40.579 40.800 0.002 0.000 0.954 70 D HN -0.014 nan 8.370 nan 0.000 0.455 71 S N 0.058 115.760 115.700 0.004 0.000 2.368 71 S HA -0.095 4.378 4.470 0.004 0.000 0.225 71 S C 2.169 176.772 174.600 0.006 0.000 1.030 71 S CA 0.528 58.731 58.200 0.004 0.000 0.999 71 S CB -0.167 63.036 63.200 0.004 0.000 0.844 71 S HN 0.261 nan 8.310 nan 0.000 0.459 72 I N 0.913 121.487 120.570 0.007 0.000 2.286 72 I HA -0.169 4.004 4.170 0.004 0.000 0.248 72 I C 2.255 178.378 176.117 0.010 0.000 1.115 72 I CA 0.736 62.041 61.300 0.010 0.000 1.392 72 I CB -0.250 37.756 38.000 0.010 0.000 1.065 72 I HN 0.216 nan 8.210 nan 0.000 0.418 73 L N 0.464 121.692 121.223 0.008 0.000 2.046 73 L HA -0.172 4.170 4.340 0.004 0.000 0.208 73 L C 2.292 179.166 176.870 0.007 0.000 1.077 73 L CA 1.780 56.625 54.840 0.008 0.000 0.747 73 L CB -0.445 41.618 42.059 0.006 0.000 0.896 73 L HN 0.131 nan 8.230 nan 0.000 0.432 74 L N -1.220 120.006 121.223 0.005 0.000 2.042 74 L HA -0.269 4.073 4.340 0.004 0.000 0.210 74 L C 2.485 179.356 176.870 0.001 0.000 1.076 74 L CA 1.321 56.163 54.840 0.002 0.000 0.749 74 L CB -0.526 41.533 42.059 0.000 0.000 0.893 74 L HN 0.303 nan 8.230 nan 0.000 0.432 75 L N -0.740 120.485 121.223 0.003 0.000 2.261 75 L HA -0.263 4.079 4.340 0.004 0.000 0.216 75 L C 2.432 179.307 176.870 0.007 0.000 1.114 75 L CA 1.188 56.029 54.840 0.001 0.000 0.777 75 L CB -0.374 41.689 42.059 0.007 0.000 0.910 75 L HN 0.408 nan 8.230 nan 0.000 0.440 76 Q N -1.126 118.682 119.800 0.014 0.000 2.389 76 Q HA 0.069 4.411 4.340 0.004 0.000 0.204 76 Q C 0.584 176.596 176.000 0.019 0.000 0.944 76 Q CA 0.113 55.929 55.803 0.022 0.000 0.908 76 Q CB 0.178 28.930 28.738 0.022 0.000 1.002 76 Q HN 0.449 nan 8.270 nan 0.000 0.493 77 M N 1.390 120.996 119.600 0.010 0.000 2.245 77 M HA 0.050 4.532 4.480 0.004 0.000 0.344 77 M C -0.014 176.289 176.300 0.006 0.000 1.170 77 M CA -0.013 55.291 55.300 0.007 0.000 1.135 77 M CB 0.493 33.094 32.600 0.002 0.000 1.574 77 M HN 0.023 nan 8.290 nan 0.000 0.452 78 I N 5.613 126.189 120.570 0.009 0.000 2.587 78 I HA 0.109 4.281 4.170 0.004 0.000 0.284 78 I C -1.766 174.349 176.117 -0.003 0.000 1.134 78 I CA -2.214 59.090 61.300 0.008 0.000 1.410 78 I CB -0.647 37.360 38.000 0.013 0.000 1.392 78 I HN 0.315 nan 8.210 nan 0.000 0.545 79 P HA 0.098 nan 4.420 nan 0.000 0.276 79 P C -0.463 176.826 177.300 -0.018 0.000 1.244 79 P CA -0.729 62.359 63.100 -0.020 0.000 0.801 79 P CB 1.449 33.128 31.700 -0.034 0.000 1.006 80 L N 3.454 124.666 121.223 -0.018 0.000 2.363 80 L HA 0.210 4.552 4.340 0.004 0.000 0.286 80 L C 0.507 177.363 176.870 -0.024 0.000 1.106 80 L CA -0.104 54.725 54.840 -0.018 0.000 0.859 80 L CB -0.886 41.164 42.059 -0.015 0.000 1.223 80 L HN 0.405 nan 8.230 nan 0.000 0.446 81 R N 3.425 123.909 120.500 -0.027 0.000 2.490 81 R HA 0.613 4.955 4.340 0.004 0.000 0.278 81 R C 0.075 176.355 176.300 -0.033 0.000 1.069 81 R CA 0.038 56.117 56.100 -0.035 0.000 1.080 81 R CB 0.987 31.264 30.300 -0.038 0.000 1.030 81 R HN 0.867 nan 8.270 nan 0.000 0.491 82 G N 0.630 109.407 108.800 -0.038 0.000 2.308 82 G HA2 -0.091 3.871 3.960 0.004 0.000 0.182 82 G HA3 -0.091 3.871 3.960 0.004 0.000 0.182 82 G C 0.137 175.017 174.900 -0.034 0.000 1.488 82 G CA -0.476 44.603 45.100 -0.035 0.000 1.144 82 G HN 0.841 nan 8.290 nan 0.000 0.608 83 C N 1.329 120.606 119.300 -0.039 0.000 2.634 83 C HA 0.556 5.018 4.460 0.004 0.000 0.268 83 C C 1.310 176.283 174.990 -0.028 0.000 1.322 83 C CA -0.426 58.569 59.018 -0.037 0.000 1.737 83 C CB -1.229 26.481 27.740 -0.049 0.000 1.976 83 C HN 0.591 nan 8.230 nan 0.000 0.547 84 I N 2.975 123.529 120.570 -0.027 0.000 2.416 84 I HA 0.148 4.321 4.170 0.004 0.000 0.288 84 I C 1.413 177.516 176.117 -0.023 0.000 1.051 84 I CA 0.287 61.572 61.300 -0.023 0.000 1.375 84 I CB 0.560 38.542 38.000 -0.029 0.000 1.407 84 I HN 0.176 nan 8.210 nan 0.000 0.516 85 D N 4.083 124.472 120.400 -0.018 0.000 2.103 85 D HA -0.252 4.390 4.640 0.004 0.000 0.190 85 D C 0.649 176.937 176.300 -0.020 0.000 0.997 85 D CA 1.785 55.775 54.000 -0.017 0.000 0.833 85 D CB 0.213 41.006 40.800 -0.012 0.000 0.961 85 D HN 0.613 nan 8.370 nan 0.000 0.447 86 D N -1.798 118.586 120.400 -0.027 0.000 2.735 86 D HA 0.257 4.899 4.640 0.004 0.000 0.291 86 D C 0.084 176.357 176.300 -0.044 0.000 1.205 86 D CA -0.298 53.685 54.000 -0.029 0.000 0.777 86 D CB -0.134 40.652 40.800 -0.024 0.000 1.234 86 D HN 0.180 nan 8.370 nan 0.000 0.520 87 R N -0.149 120.323 120.500 -0.047 0.000 2.351 87 R HA -0.218 4.125 4.340 0.004 0.000 0.152 87 R C 0.044 176.263 176.300 -0.135 0.000 0.888 87 R CA 1.537 57.599 56.100 -0.062 0.000 1.886 87 R CB -1.203 29.071 30.300 -0.043 0.000 0.907 87 R HN 0.306 nan 8.270 nan 0.000 0.665 88 I N 2.610 123.080 120.570 -0.168 0.000 2.339 88 I HA 0.307 4.479 4.170 0.004 0.000 0.290 88 I C -2.075 173.953 176.117 -0.147 0.000 0.994 88 I CA -3.230 57.883 61.300 -0.312 0.000 1.191 88 I CB 0.693 38.520 38.000 -0.287 0.000 1.343 88 I HN -0.057 nan 8.210 nan 0.000 0.458 89 P HA 0.182 nan 4.420 nan 0.000 0.268 89 P C 0.909 178.264 177.300 0.092 0.000 1.205 89 P CA -0.075 63.043 63.100 0.030 0.000 0.771 89 P CB 0.491 32.247 31.700 0.093 0.000 0.858 90 T N -2.144 112.438 114.554 0.047 0.000 3.044 90 T HA 0.011 4.363 4.350 0.004 0.000 0.255 90 T C 0.504 175.229 174.700 0.043 0.000 1.073 90 T CA 0.200 62.312 62.100 0.021 0.000 1.125 90 T CB -0.570 68.296 68.868 -0.004 0.000 0.908 90 T HN 0.323 nan 8.240 nan 0.000 0.480 91 D N 2.814 123.260 120.400 0.076 0.000 2.383 91 D HA 0.233 4.875 4.640 0.004 0.000 0.252 91 D C -1.597 174.787 176.300 0.140 0.000 1.166 91 D CA -2.097 51.955 54.000 0.085 0.000 0.879 91 D CB 1.456 42.305 40.800 0.082 0.000 1.164 91 D HN -0.042 nan 8.370 nan 0.000 0.462 92 P HA -0.158 nan 4.420 nan 0.000 0.216 92 P C 1.062 178.469 177.300 0.178 0.000 1.153 92 P CA 1.358 64.542 63.100 0.140 0.000 0.858 92 P CB 0.162 31.908 31.700 0.077 0.000 0.789 93 T N -1.073 113.574 114.554 0.155 0.000 2.708 93 T HA -0.122 4.231 4.350 0.004 0.000 0.266 93 T C 1.796 176.673 174.700 0.296 0.000 1.037 93 T CA 1.483 63.694 62.100 0.185 0.000 1.146 93 T CB -0.737 68.225 68.868 0.156 0.000 0.865 93 T HN 0.104 nan 8.240 nan 0.000 0.435 94 M N -0.331 119.424 119.600 0.258 0.000 2.156 94 M HA -0.003 4.479 4.480 0.004 0.000 0.264 94 M C 2.209 178.695 176.300 0.311 0.000 1.067 94 M CA 1.454 56.929 55.300 0.292 0.000 1.131 94 M CB -0.516 32.177 32.600 0.156 0.000 1.368 94 M HN 0.201 nan 8.290 nan 0.000 0.416 95 Y N 1.684 122.086 120.300 0.170 0.000 2.151 95 Y HA -0.282 4.267 4.550 -0.003 0.000 0.284 95 Y C 2.425 178.427 175.900 0.170 0.000 1.166 95 Y CA 1.722 59.919 58.100 0.161 0.000 1.163 95 Y CB -0.132 38.385 38.460 0.095 0.000 0.974 95 Y HN 0.067 nan 8.280 nan 0.000 0.511 96 R N -0.282 120.272 120.500 0.091 0.000 2.133 96 R HA -0.225 4.117 4.340 0.004 0.000 0.247 96 R C 2.104 178.227 176.300 -0.296 0.000 1.151 96 R CA 1.855 57.870 56.100 -0.142 0.000 0.971 96 R CB -1.658 28.496 30.300 -0.244 0.000 0.866 96 R HN 0.449 nan 8.270 nan 0.000 0.447 97 F N -0.707 119.227 119.950 -0.026 0.000 2.146 97 F HA -0.181 4.346 4.527 0.001 0.000 0.298 97 F C 2.417 178.175 175.800 -0.070 0.000 1.096 97 F CA 1.076 59.060 58.000 -0.027 0.000 1.275 97 F CB -0.788 38.215 39.000 0.005 0.000 1.008 97 F HN -0.004 nan 8.300 nan 0.000 0.480 98 Y N 1.161 121.400 120.300 -0.101 0.000 2.181 98 Y HA -0.259 4.295 4.550 0.007 0.000 0.288 98 Y C 2.485 178.193 175.900 -0.320 0.000 1.146 98 Y CA 2.023 59.976 58.100 -0.246 0.000 1.164 98 Y CB -0.619 37.599 38.460 -0.404 0.000 0.982 98 Y HN 0.187 nan 8.280 nan 0.000 0.515 99 E N -0.206 119.700 120.200 -0.490 0.000 2.110 99 E HA -0.255 4.097 4.350 0.004 0.000 0.193 99 E C 2.105 178.575 176.600 -0.216 0.000 0.988 99 E CA 1.696 57.888 56.400 -0.347 0.000 0.804 99 E CB -0.240 29.371 29.700 -0.147 0.000 0.745 99 E HN 0.576 nan 8.360 nan 0.000 0.458 100 M N 0.309 119.823 119.600 -0.142 0.000 2.144 100 M HA -0.209 4.273 4.480 0.004 0.000 0.260 100 M C 2.228 178.521 176.300 -0.011 0.000 1.067 100 M CA 1.299 56.592 55.300 -0.012 0.000 1.095 100 M CB -0.215 32.388 32.600 0.005 0.000 1.365 100 M HN 0.226 nan 8.290 nan 0.000 0.406 101 L N -0.684 120.459 121.223 -0.132 0.000 2.072 101 L HA -0.176 4.166 4.340 0.004 0.000 0.205 101 L C 2.723 179.462 176.870 -0.219 0.000 1.079 101 L CA 0.897 55.642 54.840 -0.159 0.000 0.752 101 L CB -0.806 41.122 42.059 -0.218 0.000 0.906 101 L HN 0.347 nan 8.230 nan 0.000 0.436 102 Q N -0.194 119.394 119.800 -0.353 0.000 2.124 102 Q HA -0.139 4.203 4.340 0.004 0.000 0.202 102 Q C 2.318 178.209 176.000 -0.183 0.000 0.977 102 Q CA 1.352 56.990 55.803 -0.275 0.000 0.850 102 Q CB -0.165 28.403 28.738 -0.283 0.000 0.901 102 Q HN 0.409 nan 8.270 nan 0.000 0.429 103 V N -1.246 118.555 119.914 -0.188 0.000 2.379 103 V HA -0.151 3.971 4.120 0.004 0.000 0.243 103 V C 1.276 177.148 176.094 -0.371 0.000 1.035 103 V CA 1.371 63.492 62.300 -0.298 0.000 1.035 103 V CB -0.372 31.222 31.823 -0.382 0.000 0.673 103 V HN 0.267 nan 8.190 nan 0.000 0.457 104 Y N 0.314 120.571 120.300 -0.071 0.000 2.481 104 Y HA 0.359 4.911 4.550 0.004 0.000 0.247 104 Y C 2.261 178.130 175.900 -0.051 0.000 1.151 104 Y CA 0.290 58.360 58.100 -0.050 0.000 1.238 104 Y CB 0.062 38.498 38.460 -0.041 0.000 1.179 104 Y HN 0.222 nan 8.280 nan 0.000 0.524 105 G N 0.648 109.475 108.800 0.044 0.000 2.513 105 G HA2 -0.381 3.581 3.960 0.004 0.000 0.219 105 G HA3 -0.381 3.581 3.960 0.004 0.000 0.219 105 G C 1.789 176.697 174.900 0.013 0.000 1.160 105 G CA 2.100 47.204 45.100 0.006 0.000 0.767 105 G HN 0.430 nan 8.290 nan 0.000 0.571 106 T N -2.299 112.261 114.554 0.010 0.000 2.951 106 T HA -0.023 4.329 4.350 0.004 0.000 0.268 106 T C 2.297 177.019 174.700 0.036 0.000 1.073 106 T CA 1.873 63.983 62.100 0.017 0.000 1.134 106 T CB -0.464 68.409 68.868 0.009 0.000 0.884 106 T HN 0.175 nan 8.240 nan 0.000 0.479 107 T N 2.372 116.965 114.554 0.066 0.000 2.777 107 T HA 0.172 4.524 4.350 0.004 0.000 0.266 107 T C 1.888 176.625 174.700 0.062 0.000 1.040 107 T CA 0.906 63.063 62.100 0.095 0.000 1.141 107 T CB -0.483 68.510 68.868 0.207 0.000 0.868 107 T HN 0.270 nan 8.240 nan 0.000 0.444 108 L N 0.889 122.145 121.223 0.055 0.000 2.042 108 L HA -0.159 4.183 4.340 0.004 0.000 0.210 108 L C 2.708 179.548 176.870 -0.050 0.000 1.076 108 L CA 1.524 56.367 54.840 0.005 0.000 0.749 108 L CB -0.481 41.581 42.059 0.005 0.000 0.893 108 L HN 0.229 nan 8.230 nan 0.000 0.432 109 K N 0.263 120.626 120.400 -0.062 0.000 2.026 109 K HA -0.203 4.120 4.320 0.004 0.000 0.208 109 K C 2.140 178.638 176.600 -0.170 0.000 1.048 109 K CA 1.473 57.665 56.287 -0.158 0.000 0.929 109 K CB -0.123 32.346 32.500 -0.053 0.000 0.713 109 K HN 0.263 nan 8.250 nan 0.000 0.439 110 A N 1.291 124.105 122.820 -0.009 0.000 1.902 110 A HA -0.096 4.226 4.320 0.004 0.000 0.217 110 A C 2.135 179.747 177.584 0.047 0.000 1.181 110 A CA 1.217 53.290 52.037 0.060 0.000 0.623 110 A CB -0.508 18.530 19.000 0.064 0.000 0.818 110 A HN 0.337 nan 8.150 nan 0.000 0.443 111 L N -0.739 120.498 121.223 0.023 0.000 2.131 111 L HA -0.094 4.248 4.340 0.004 0.000 0.206 111 L C 2.500 179.408 176.870 0.065 0.000 1.087 111 L CA 0.633 55.495 54.840 0.037 0.000 0.767 111 L CB -0.451 41.627 42.059 0.033 0.000 0.917 111 L HN 0.234 nan 8.230 nan 0.000 0.441 112 V N -0.473 119.454 119.914 0.021 0.000 2.287 112 V HA -0.317 3.805 4.120 0.004 0.000 0.248 112 V C 2.554 178.718 176.094 0.117 0.000 1.053 112 V CA 1.731 64.072 62.300 0.068 0.000 1.027 112 V CB -0.730 31.003 31.823 -0.149 0.000 0.646 112 V HN 0.454 nan 8.190 nan 0.000 0.447 113 H N -0.286 118.852 119.070 0.112 0.000 2.357 113 H HA -0.137 4.421 4.556 0.003 0.000 0.301 113 H C 2.314 177.677 175.328 0.057 0.000 1.082 113 H CA 1.807 57.911 56.048 0.092 0.000 1.342 113 H CB -0.202 29.604 29.762 0.074 0.000 1.389 113 H HN 0.590 nan 8.280 nan 0.000 0.511 114 E N 1.247 121.537 120.200 0.150 0.000 2.038 114 E HA -0.168 4.184 4.350 0.004 0.000 0.195 114 E C 1.905 178.492 176.600 -0.021 0.000 1.000 114 E CA 1.389 57.823 56.400 0.057 0.000 0.803 114 E CB 0.179 29.900 29.700 0.035 0.000 0.750 114 E HN 0.348 nan 8.360 nan 0.000 0.448 115 K N -1.169 119.192 120.400 -0.066 0.000 2.116 115 K HA -0.045 4.277 4.320 0.004 0.000 0.203 115 K C 1.688 177.956 176.600 -0.552 0.000 1.052 115 K CA 1.215 57.312 56.287 -0.317 0.000 0.952 115 K CB 0.073 32.321 32.500 -0.420 0.000 0.729 115 K HN 0.163 nan 8.250 nan 0.000 0.446 116 F N -0.751 119.036 119.950 -0.271 0.000 2.537 116 F HA 0.267 4.796 4.527 0.005 0.000 0.277 116 F C 1.203 176.759 175.800 -0.406 0.000 1.013 116 F CA 0.379 58.016 58.000 -0.605 0.000 1.332 116 F CB 0.758 38.997 39.000 -1.268 0.000 1.108 116 F HN 0.126 nan 8.300 nan 0.000 0.679 117 G N 0.078 108.929 108.800 0.085 0.000 2.331 117 G HA2 -0.082 3.880 3.960 0.004 0.000 0.479 117 G HA3 -0.082 3.880 3.960 0.004 0.000 0.479 117 G C -1.764 173.384 174.900 0.413 0.000 1.262 117 G CA -0.849 44.387 45.100 0.227 0.000 1.029 117 G HN 0.029 nan 8.290 nan 0.000 0.487 118 D N 0.778 121.352 120.400 0.289 0.000 2.389 118 D HA 0.599 5.242 4.640 0.004 0.000 0.247 118 D C 0.912 177.422 176.300 0.351 0.000 1.128 118 D CA 2.257 56.370 54.000 0.189 0.000 0.884 118 D CB 0.756 41.569 40.800 0.022 0.000 1.194 118 D HN 1.843 nan 8.370 nan 0.000 0.441 119 G N 1.755 110.778 108.800 0.371 0.000 2.291 119 G HA2 0.201 4.163 3.960 0.004 0.000 0.249 119 G HA3 0.201 4.163 3.960 0.004 0.000 0.249 119 G C -1.039 174.015 174.900 0.256 0.000 1.340 119 G CA -0.187 45.057 45.100 0.240 0.000 1.017 119 G HN 0.840 nan 8.290 nan 0.000 0.470 120 I N -2.381 118.264 120.570 0.125 0.000 2.969 120 I HA 0.796 4.968 4.170 0.004 0.000 0.307 120 I C -0.756 175.371 176.117 0.017 0.000 1.149 120 I CA -1.567 59.763 61.300 0.050 0.000 1.008 120 I CB 2.172 40.170 38.000 -0.003 0.000 1.232 120 I HN 0.419 nan 8.210 nan 0.000 0.435 121 I N 3.208 123.743 120.570 -0.059 0.000 2.312 121 I HA 0.349 4.521 4.170 0.004 0.000 0.291 121 I C 1.016 177.104 176.117 -0.048 0.000 1.031 121 I CA -0.020 61.228 61.300 -0.086 0.000 1.293 121 I CB 0.389 38.308 38.000 -0.136 0.000 1.403 121 I HN 0.855 nan 8.210 nan 0.000 0.484 122 G N 4.442 113.229 108.800 -0.021 0.000 2.441 122 G HA2 0.331 4.293 3.960 0.004 0.000 0.243 122 G HA3 0.331 4.293 3.960 0.004 0.000 0.243 122 G C 0.579 175.447 174.900 -0.054 0.000 1.281 122 G CA -0.138 44.946 45.100 -0.027 0.000 0.854 122 G HN 0.803 nan 8.290 nan 0.000 0.560 123 A N 2.070 124.778 122.820 -0.188 0.000 2.345 123 A HA 0.365 4.687 4.320 0.004 0.000 0.225 123 A C 1.537 178.998 177.584 -0.205 0.000 1.243 123 A CA 0.073 51.833 52.037 -0.461 0.000 0.875 123 A CB -0.003 18.729 19.000 -0.447 0.000 0.929 123 A HN 0.508 nan 8.150 nan 0.000 0.502 124 I N -0.965 119.595 120.570 -0.016 0.000 3.345 124 I HA 0.077 4.249 4.170 0.004 0.000 0.258 124 I C 0.450 176.640 176.117 0.122 0.000 1.134 124 I CA 0.478 61.807 61.300 0.049 0.000 1.457 124 I CB -0.982 37.024 38.000 0.010 0.000 1.425 124 I HN 0.268 nan 8.210 nan 0.000 0.461 125 N N 2.358 121.120 118.700 0.102 0.000 2.549 125 N HA 0.057 4.799 4.740 0.004 0.000 0.267 125 N C -1.287 174.345 175.510 0.203 0.000 1.182 125 N CA 0.212 53.327 53.050 0.107 0.000 1.019 125 N CB -0.581 37.941 38.487 0.058 0.000 1.380 125 N HN 0.129 nan 8.380 nan 0.000 0.505 126 F N 2.092 122.041 119.950 -0.002 0.000 2.688 126 F HA 0.430 4.961 4.527 0.006 0.000 0.308 126 F C -1.712 174.092 175.800 0.008 0.000 1.117 126 F CA -0.932 57.067 58.000 -0.001 0.000 0.976 126 F CB 1.039 40.035 39.000 -0.007 0.000 1.291 126 F HN 0.245 nan 8.300 nan 0.000 0.439 127 K N 5.487 125.381 120.400 -0.843 0.000 2.509 127 K HA 0.850 5.172 4.320 0.004 0.000 0.266 127 K C -2.088 173.896 176.600 -1.027 0.000 0.987 127 K CA -1.056 54.816 56.287 -0.691 0.000 0.868 127 K CB 2.962 35.290 32.500 -0.286 0.000 1.421 127 K HN 0.903 nan 8.250 nan 0.000 0.444 128 L N -1.155 119.771 121.223 -0.497 0.000 2.376 128 L HA 0.722 5.065 4.340 0.004 0.000 0.258 128 L C -1.855 174.932 176.870 -0.138 0.000 1.013 128 L CA -0.575 54.084 54.840 -0.303 0.000 0.822 128 L CB 2.490 44.487 42.059 -0.103 0.000 1.388 128 L HN 0.999 nan 8.230 nan 0.000 0.413 129 D N 1.001 121.345 120.400 -0.093 0.000 2.623 129 D HA 0.455 5.097 4.640 0.004 0.000 0.241 129 D C -1.642 174.644 176.300 -0.023 0.000 1.241 129 D CA -0.415 53.555 54.000 -0.050 0.000 0.788 129 D CB 2.662 43.434 40.800 -0.047 0.000 1.413 129 D HN 0.491 nan 8.370 nan 0.000 0.429 130 V N 1.025 120.935 119.914 -0.007 0.000 2.407 130 V HA 0.409 4.531 4.120 0.004 0.000 0.291 130 V C -0.088 176.017 176.094 0.018 0.000 1.018 130 V CA -0.712 61.598 62.300 0.016 0.000 0.842 130 V CB 1.403 33.238 31.823 0.021 0.000 0.996 130 V HN 0.399 nan 8.190 nan 0.000 0.426 131 K N 3.552 123.965 120.400 0.022 0.000 2.221 131 K HA 0.496 4.818 4.320 0.004 0.000 0.258 131 K C -0.558 176.058 176.600 0.026 0.000 0.944 131 K CA -0.869 55.430 56.287 0.019 0.000 0.823 131 K CB 2.865 35.372 32.500 0.011 0.000 1.113 131 K HN 0.570 nan 8.250 nan 0.000 0.431 132 K N 2.674 123.090 120.400 0.025 0.000 2.258 132 K HA 0.255 4.577 4.320 0.004 0.000 0.284 132 K C -1.049 175.563 176.600 0.019 0.000 1.051 132 K CA -0.385 55.918 56.287 0.026 0.000 0.923 132 K CB 0.804 33.321 32.500 0.027 0.000 1.046 132 K HN 0.296 nan 8.250 nan 0.000 0.474 133 V N 3.333 123.258 119.914 0.018 0.000 2.577 133 V HA 0.359 4.481 4.120 0.004 0.000 0.303 133 V C -0.208 175.894 176.094 0.013 0.000 1.042 133 V CA -1.202 61.106 62.300 0.013 0.000 0.872 133 V CB 1.399 33.229 31.823 0.011 0.000 0.998 133 V HN 1.000 nan 8.190 nan 0.000 0.423 134 A N 2.865 125.691 122.820 0.011 0.000 2.531 134 A HA 0.262 4.584 4.320 0.004 0.000 0.236 134 A C 0.145 177.734 177.584 0.009 0.000 1.062 134 A CA 0.247 52.290 52.037 0.010 0.000 0.760 134 A CB 0.042 19.047 19.000 0.009 0.000 0.995 134 A HN 0.850 nan 8.150 nan 0.000 0.501 135 D N 2.527 122.932 120.400 0.009 0.000 2.277 135 D HA 0.327 4.969 4.640 0.004 0.000 0.249 135 D C -1.480 174.823 176.300 0.006 0.000 1.134 135 D CA -1.808 52.196 54.000 0.007 0.000 0.863 135 D CB 1.318 42.122 40.800 0.007 0.000 1.143 135 D HN 0.151 nan 8.370 nan 0.000 0.458 136 P HA -0.158 nan 4.420 nan 0.000 0.216 136 P C 0.547 177.850 177.300 0.004 0.000 1.157 136 P CA 1.275 64.377 63.100 0.004 0.000 0.880 136 P CB 0.263 31.965 31.700 0.003 0.000 0.791 137 E N -1.113 119.089 120.200 0.005 0.000 2.516 137 E HA 0.226 4.578 4.350 0.004 0.000 0.199 137 E C 0.650 177.253 176.600 0.005 0.000 1.069 137 E CA 0.289 56.692 56.400 0.005 0.000 0.876 137 E CB -0.321 29.382 29.700 0.005 0.000 0.843 137 E HN 0.232 nan 8.360 nan 0.000 0.530 138 G N -0.813 107.991 108.800 0.006 0.000 2.640 138 G HA2 0.271 4.233 3.960 0.004 0.000 0.686 138 G HA3 0.271 4.233 3.960 0.004 0.000 0.686 138 G C 0.166 175.071 174.900 0.008 0.000 1.229 138 G CA -0.726 44.378 45.100 0.007 0.000 0.796 138 G HN 0.554 nan 8.290 nan 0.000 0.654 139 G N 0.391 109.196 108.800 0.009 0.000 2.642 139 G HA2 0.236 4.198 3.960 0.004 0.000 0.231 139 G HA3 0.236 4.198 3.960 0.004 0.000 0.231 139 G C -0.224 174.683 174.900 0.012 0.000 1.338 139 G CA 0.660 45.767 45.100 0.011 0.000 0.883 139 G HN 1.510 nan 8.290 nan 0.000 0.570 140 E N -0.091 120.118 120.200 0.014 0.000 2.256 140 E HA 0.666 5.018 4.350 0.004 0.000 0.267 140 E C 0.045 176.656 176.600 0.017 0.000 0.892 140 E CA -0.832 55.578 56.400 0.017 0.000 0.775 140 E CB 1.832 31.544 29.700 0.021 0.000 1.207 140 E HN 0.569 nan 8.360 nan 0.000 0.420 141 R N 0.611 121.121 120.500 0.018 0.000 2.803 141 R HA 0.729 5.071 4.340 0.004 0.000 0.276 141 R C -1.135 175.180 176.300 0.026 0.000 0.978 141 R CA -1.041 55.069 56.100 0.018 0.000 0.939 141 R CB 1.998 32.306 30.300 0.012 0.000 1.179 141 R HN 0.479 nan 8.270 nan 0.000 0.472 142 A N 1.894 124.734 122.820 0.034 0.000 2.288 142 A HA 0.508 4.831 4.320 0.004 0.000 0.320 142 A C -0.512 177.099 177.584 0.045 0.000 1.217 142 A CA -0.632 51.435 52.037 0.050 0.000 0.840 142 A CB 1.169 20.218 19.000 0.081 0.000 1.179 142 A HN 0.398 nan 8.150 nan 0.000 0.504 143 V N 4.367 124.305 119.914 0.040 0.000 2.328 143 V HA 0.268 4.390 4.120 0.004 0.000 0.278 143 V C -0.528 175.594 176.094 0.046 0.000 1.021 143 V CA -0.090 62.230 62.300 0.034 0.000 0.838 143 V CB 0.595 32.428 31.823 0.017 0.000 0.999 143 V HN 0.704 nan 8.190 nan 0.000 0.447 144 I N 4.284 124.898 120.570 0.073 0.000 2.315 144 I HA 0.343 4.515 4.170 0.004 0.000 0.291 144 I C 0.651 176.797 176.117 0.049 0.000 1.006 144 I CA 0.510 61.859 61.300 0.081 0.000 1.265 144 I CB 1.509 39.616 38.000 0.177 0.000 1.387 144 I HN 0.498 nan 8.210 nan 0.000 0.475 145 T N 7.438 121.998 114.554 0.009 0.000 2.767 145 T HA 0.575 4.927 4.350 0.004 0.000 0.284 145 T C -0.085 174.589 174.700 -0.044 0.000 0.973 145 T CA -0.522 61.569 62.100 -0.015 0.000 0.996 145 T CB 0.518 69.364 68.868 -0.037 0.000 0.927 145 T HN 0.248 nan 8.240 nan 0.000 0.456 146 L N 3.455 124.676 121.223 -0.004 0.000 2.282 146 L HA 0.566 4.908 4.340 0.004 0.000 0.288 146 L C -0.100 176.730 176.870 -0.067 0.000 1.033 146 L CA -0.770 54.071 54.840 0.001 0.000 0.807 146 L CB 0.978 43.180 42.059 0.238 0.000 1.209 146 L HN 0.531 nan 8.230 nan 0.000 0.423 147 D N 2.671 122.888 120.400 -0.306 0.000 2.473 147 D HA 0.582 5.225 4.640 0.004 0.000 0.253 147 D C -0.529 175.690 176.300 -0.135 0.000 1.233 147 D CA -0.111 53.777 54.000 -0.187 0.000 0.908 147 D CB 1.897 42.570 40.800 -0.211 0.000 1.170 147 D HN 0.626 nan 8.370 nan 0.000 0.558 148 G N 2.109 110.961 108.800 0.086 0.000 2.612 148 G HA2 0.465 4.427 3.960 0.004 0.000 0.298 148 G HA3 0.465 4.427 3.960 0.004 0.000 0.298 148 G C -0.958 173.998 174.900 0.093 0.000 1.336 148 G CA -0.891 44.329 45.100 0.199 0.000 0.953 148 G HN 0.356 nan 8.290 nan 0.000 0.482 149 K N 0.241 120.695 120.400 0.089 0.000 2.249 149 K HA 0.353 4.675 4.320 0.004 0.000 0.280 149 K C -0.729 175.895 176.600 0.040 0.000 1.033 149 K CA -0.628 55.698 56.287 0.066 0.000 0.946 149 K CB 0.550 33.082 32.500 0.053 0.000 1.005 149 K HN 0.458 nan 8.250 nan 0.000 0.469 150 Y N 5.421 125.660 120.300 -0.102 0.000 2.496 150 Y HA 0.209 4.761 4.550 0.003 0.000 0.334 150 Y C -1.077 174.798 175.900 -0.040 0.000 1.080 150 Y CA -0.336 57.664 58.100 -0.167 0.000 1.355 150 Y CB 0.306 38.683 38.460 -0.139 0.000 1.193 150 Y HN 0.411 nan 8.280 nan 0.000 0.523 151 L N 10.336 131.283 121.223 -0.460 0.000 2.295 151 L HA 0.387 4.729 4.340 0.004 0.000 0.281 151 L C -2.251 174.173 176.870 -0.742 0.000 1.018 151 L CA -2.130 52.414 54.840 -0.492 0.000 0.841 151 L CB 1.406 43.335 42.059 -0.218 0.000 1.218 151 L HN 0.545 nan 8.230 nan 0.000 0.424 152 P HA 0.107 nan 4.420 nan 0.000 0.275 152 P C -0.499 176.711 177.300 -0.149 0.000 1.228 152 P CA -0.222 62.578 63.100 -0.499 0.000 0.786 152 P CB 1.062 32.605 31.700 -0.262 0.000 0.927 153 T N 3.364 117.910 114.554 -0.014 0.000 2.743 153 T HA 0.350 4.702 4.350 0.004 0.000 0.292 153 T C 0.021 174.759 174.700 0.063 0.000 0.972 153 T CA -0.238 61.884 62.100 0.037 0.000 0.967 153 T CB 0.373 69.278 68.868 0.061 0.000 0.926 153 T HN 0.254 nan 8.240 nan 0.000 0.459 154 K N 3.050 123.495 120.400 0.076 0.000 2.328 154 K HA 0.633 4.955 4.320 0.004 0.000 0.246 154 K C -2.356 174.315 176.600 0.120 0.000 0.955 154 K CA -1.910 54.429 56.287 0.085 0.000 0.817 154 K CB 0.722 33.268 32.500 0.076 0.000 1.208 154 K HN 0.295 nan 8.250 nan 0.000 0.432 155 P HA 0.084 nan 4.420 nan 0.000 0.268 155 P C -1.037 176.327 177.300 0.106 0.000 1.208 155 P CA -0.095 63.009 63.100 0.008 0.000 0.777 155 P CB 0.201 31.878 31.700 -0.039 0.000 0.875 156 F N 0.000 119.950 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 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 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574