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 2uun_1_S DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTDAVS TADSQGRFLS STEIQVAFGR FRQAAAGLSA ATALTSAADA DATA SEQUENCE LISGAAQAVY NSFPYTTCMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEVNR TFELSPSWYI EALKYIKANH GLAGDAAAEA DATA SEQUENCE NSYLDYAINA LS 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 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 2 K N 2.588 122.941 120.400 -0.078 0.000 2.355 2 K HA -0.107 4.213 4.320 -0.000 0.000 0.238 2 K C -0.348 176.204 176.600 -0.080 0.000 1.303 2 K CA 1.523 57.769 56.287 -0.069 0.000 1.264 2 K CB -0.290 32.178 32.500 -0.055 0.000 0.752 2 K HN 0.563 nan 8.250 nan 0.000 0.542 3 T N 1.284 115.793 114.554 -0.076 0.000 2.896 3 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 3 T C -2.167 172.485 174.700 -0.080 0.000 1.108 3 T CA -1.932 60.121 62.100 -0.079 0.000 1.004 3 T CB 1.926 70.741 68.868 -0.088 0.000 1.159 3 T HN 0.067 nan 8.240 nan 0.000 0.499 4 P HA -0.019 nan 4.420 nan 0.000 0.215 4 P C 1.746 178.979 177.300 -0.112 0.000 1.157 4 P CA 0.993 64.032 63.100 -0.102 0.000 0.874 4 P CB -0.023 31.598 31.700 -0.132 0.000 0.790 5 L N -1.135 120.007 121.223 -0.136 0.000 2.027 5 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 5 L C 2.588 179.412 176.870 -0.075 0.000 1.074 5 L CA 2.367 57.138 54.840 -0.115 0.000 0.745 5 L CB -1.825 40.165 42.059 -0.116 0.000 0.898 5 L HN 0.161 nan 8.230 nan 0.000 0.433 6 T N -4.199 110.313 114.554 -0.071 0.000 2.896 6 T HA -0.164 4.186 4.350 -0.000 0.000 0.263 6 T C 1.508 176.176 174.700 -0.054 0.000 1.050 6 T CA 1.170 63.235 62.100 -0.058 0.000 1.140 6 T CB -0.305 68.528 68.868 -0.059 0.000 0.877 6 T HN 0.128 nan 8.240 nan 0.000 0.457 7 D N 1.974 122.340 120.400 -0.057 0.000 2.116 7 D HA -0.025 4.615 4.640 -0.000 0.000 0.193 7 D C 2.366 178.640 176.300 -0.044 0.000 0.998 7 D CA 1.588 55.559 54.000 -0.048 0.000 0.836 7 D CB -0.577 40.194 40.800 -0.048 0.000 0.951 7 D HN 0.532 nan 8.370 nan 0.000 0.449 8 A N -0.203 122.587 122.820 -0.051 0.000 1.858 8 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 8 A C 2.536 180.096 177.584 -0.040 0.000 1.190 8 A CA 1.764 53.774 52.037 -0.045 0.000 0.617 8 A CB -1.018 17.950 19.000 -0.055 0.000 0.827 8 A HN 0.174 nan 8.150 nan 0.000 0.443 9 V N -0.327 119.562 119.914 -0.042 0.000 2.252 9 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 9 V C 2.824 178.892 176.094 -0.043 0.000 1.056 9 V CA 2.480 64.755 62.300 -0.042 0.000 1.022 9 V CB -0.971 30.828 31.823 -0.041 0.000 0.641 9 V HN 0.585 nan 8.190 nan 0.000 0.445 10 S N -0.308 115.367 115.700 -0.041 0.000 2.365 10 S HA -0.234 4.236 4.470 -0.000 0.000 0.225 10 S C 2.078 176.657 174.600 -0.034 0.000 1.039 10 S CA 2.204 60.381 58.200 -0.039 0.000 1.033 10 S CB -0.423 62.754 63.200 -0.037 0.000 0.887 10 S HN 0.835 nan 8.310 nan 0.000 0.447 11 T N 1.939 116.475 114.554 -0.031 0.000 2.708 11 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 11 T C 2.070 176.755 174.700 -0.025 0.000 1.037 11 T CA 1.182 63.267 62.100 -0.025 0.000 1.146 11 T CB -0.696 68.160 68.868 -0.020 0.000 0.865 11 T HN 0.436 nan 8.240 nan 0.000 0.435 12 A N 2.001 124.805 122.820 -0.027 0.000 1.908 12 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 12 A C 2.193 179.751 177.584 -0.044 0.000 1.181 12 A CA 2.066 54.087 52.037 -0.027 0.000 0.627 12 A CB -0.962 18.022 19.000 -0.027 0.000 0.818 12 A HN 0.476 nan 8.150 nan 0.000 0.445 13 D N -0.062 120.306 120.400 -0.053 0.000 2.117 13 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 13 D C 2.298 178.569 176.300 -0.049 0.000 0.987 13 D CA 1.952 55.913 54.000 -0.064 0.000 0.829 13 D CB -0.147 40.615 40.800 -0.063 0.000 0.961 13 D HN 0.478 nan 8.370 nan 0.000 0.460 14 S N -0.880 114.797 115.700 -0.037 0.000 2.447 14 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 14 S C 1.570 176.156 174.600 -0.023 0.000 1.006 14 S CA 0.579 58.762 58.200 -0.029 0.000 0.957 14 S CB -0.355 62.831 63.200 -0.024 0.000 0.773 14 S HN 0.330 nan 8.310 nan 0.000 0.507 15 Q N 0.605 120.392 119.800 -0.022 0.000 2.246 15 Q HA 0.399 4.739 4.340 -0.000 0.000 0.202 15 Q C 1.080 177.072 176.000 -0.014 0.000 0.883 15 Q CA 0.169 55.965 55.803 -0.013 0.000 0.952 15 Q CB 0.205 28.940 28.738 -0.006 0.000 1.078 15 Q HN 0.671 nan 8.270 nan 0.000 0.493 16 G N 2.318 111.100 108.800 -0.030 0.000 2.225 16 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 16 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 16 G C -0.203 174.674 174.900 -0.039 0.000 1.024 16 G CA 0.567 45.642 45.100 -0.041 0.000 0.784 16 G HN 0.405 nan 8.290 nan 0.000 0.507 17 R N -1.363 119.117 120.500 -0.033 0.000 2.740 17 R HA 0.735 5.075 4.340 -0.000 0.000 0.282 17 R C -0.100 176.195 176.300 -0.008 0.000 0.969 17 R CA -1.270 54.843 56.100 0.022 0.000 0.918 17 R CB 1.193 31.533 30.300 0.066 0.000 1.175 17 R HN -0.024 nan 8.270 nan 0.000 0.464 18 F N 1.310 121.253 119.950 -0.012 0.000 2.628 18 F HA 0.018 4.545 4.527 0.000 0.000 0.346 18 F C 0.950 176.739 175.800 -0.018 0.000 1.188 18 F CA 0.079 58.070 58.000 -0.014 0.000 1.376 18 F CB 0.296 39.288 39.000 -0.013 0.000 1.104 18 F HN 0.227 nan 8.300 nan 0.000 0.616 19 L N 2.440 123.768 121.223 0.175 0.000 2.410 19 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 19 L C 0.491 177.406 176.870 0.075 0.000 1.152 19 L CA -0.170 54.718 54.840 0.080 0.000 0.855 19 L CB 0.454 42.541 42.059 0.047 0.000 1.129 19 L HN 0.775 nan 8.230 nan 0.000 0.463 20 S N 0.215 115.937 115.700 0.036 0.000 2.776 20 S HA 0.267 4.737 4.470 -0.000 0.000 0.306 20 S C 1.099 175.692 174.600 -0.011 0.000 1.114 20 S CA -0.052 58.159 58.200 0.018 0.000 0.973 20 S CB 1.399 64.611 63.200 0.021 0.000 1.250 20 S HN 0.654 nan 8.310 nan 0.000 0.549 21 S N 0.007 115.699 115.700 -0.013 0.000 2.442 21 S HA -0.109 4.361 4.470 -0.000 0.000 0.236 21 S C 1.598 176.178 174.600 -0.033 0.000 1.007 21 S CA 1.687 59.871 58.200 -0.028 0.000 0.965 21 S CB -1.589 61.610 63.200 -0.002 0.000 0.773 21 S HN 0.756 nan 8.310 nan 0.000 0.504 22 T N 2.405 116.949 114.554 -0.017 0.000 2.652 22 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 22 T C 1.653 176.332 174.700 -0.036 0.000 1.039 22 T CA 2.022 64.113 62.100 -0.015 0.000 1.153 22 T CB -0.529 68.335 68.868 -0.007 0.000 0.863 22 T HN 0.580 nan 8.240 nan 0.000 0.428 23 E N 0.576 120.750 120.200 -0.043 0.000 2.204 23 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 23 E C 2.154 178.690 176.600 -0.107 0.000 0.989 23 E CA 0.432 56.797 56.400 -0.059 0.000 0.824 23 E CB -0.250 29.425 29.700 -0.041 0.000 0.756 23 E HN 0.379 nan 8.360 nan 0.000 0.477 24 I N 0.796 121.276 120.570 -0.150 0.000 2.226 24 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 24 I C 2.150 178.001 176.117 -0.444 0.000 1.100 24 I CA 1.451 62.562 61.300 -0.315 0.000 1.374 24 I CB -1.060 36.725 38.000 -0.359 0.000 1.057 24 I HN 0.218 nan 8.210 nan 0.000 0.413 25 Q N 0.331 119.997 119.800 -0.223 0.000 2.096 25 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 25 Q C 2.459 178.466 176.000 0.012 0.000 0.982 25 Q CA 1.608 57.395 55.803 -0.027 0.000 0.850 25 Q CB -0.111 28.662 28.738 0.058 0.000 0.901 25 Q HN 0.339 nan 8.270 nan 0.000 0.422 26 V N 0.936 120.826 119.914 -0.040 0.000 2.252 26 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 26 V C 2.273 178.321 176.094 -0.078 0.000 1.056 26 V CA 2.019 64.290 62.300 -0.047 0.000 1.022 26 V CB -1.178 30.606 31.823 -0.065 0.000 0.641 26 V HN 0.473 nan 8.190 nan 0.000 0.445 27 A N -0.399 122.349 122.820 -0.121 0.000 1.883 27 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 27 A C 2.067 179.687 177.584 0.060 0.000 1.186 27 A CA 2.052 53.993 52.037 -0.161 0.000 0.624 27 A CB -0.761 18.226 19.000 -0.020 0.000 0.822 27 A HN 0.429 nan 8.150 nan 0.000 0.444 28 F N 0.367 120.384 119.950 0.113 0.000 2.063 28 F HA -0.170 4.357 4.527 0.000 0.000 0.298 28 F C 2.689 178.532 175.800 0.072 0.000 1.109 28 F CA 0.825 58.909 58.000 0.140 0.000 1.212 28 F CB -1.434 37.618 39.000 0.087 0.000 0.973 28 F HN 0.267 nan 8.300 nan 0.000 0.480 29 G N -0.824 108.101 108.800 0.208 0.000 2.459 29 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.217 29 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.217 29 G C 1.762 176.677 174.900 0.025 0.000 1.183 29 G CA 1.096 46.251 45.100 0.092 0.000 0.776 29 G HN 0.254 nan 8.290 nan 0.000 0.552 30 R N 0.085 120.535 120.500 -0.083 0.000 2.096 30 R HA -0.085 4.255 4.340 -0.000 0.000 0.240 30 R C 2.245 178.462 176.300 -0.138 0.000 1.139 30 R CA 1.698 57.681 56.100 -0.196 0.000 0.952 30 R CB -0.943 29.089 30.300 -0.446 0.000 0.854 30 R HN 0.334 nan 8.270 nan 0.000 0.436 31 F N 0.778 120.779 119.950 0.086 0.000 2.234 31 F HA 0.035 4.562 4.527 -0.000 0.000 0.299 31 F C 2.546 178.383 175.800 0.062 0.000 1.087 31 F CA 1.189 59.237 58.000 0.079 0.000 1.340 31 F CB -0.583 38.482 39.000 0.109 0.000 1.031 31 F HN 0.063 nan 8.300 nan 0.000 0.500 32 R N 0.813 121.449 120.500 0.227 0.000 2.062 32 R HA -0.194 4.146 4.340 -0.000 0.000 0.231 32 R C 2.173 178.524 176.300 0.085 0.000 1.136 32 R CA 1.767 57.941 56.100 0.123 0.000 0.948 32 R CB -0.801 29.550 30.300 0.085 0.000 0.845 32 R HN 0.228 nan 8.270 nan 0.000 0.430 33 Q N 0.402 120.241 119.800 0.065 0.000 2.152 33 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 33 Q C 1.859 177.895 176.000 0.059 0.000 0.985 33 Q CA 2.208 58.039 55.803 0.046 0.000 0.863 33 Q CB -0.429 28.325 28.738 0.027 0.000 0.904 33 Q HN 0.443 nan 8.270 nan 0.000 0.422 34 A N 0.307 123.176 122.820 0.082 0.000 1.948 34 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 34 A C 2.262 179.894 177.584 0.079 0.000 1.177 34 A CA 2.057 54.148 52.037 0.091 0.000 0.636 34 A CB -1.357 17.733 19.000 0.149 0.000 0.815 34 A HN 0.557 nan 8.150 nan 0.000 0.449 35 A N 0.034 122.901 122.820 0.078 0.000 1.863 35 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 35 A C 2.603 180.213 177.584 0.044 0.000 1.233 35 A CA 3.196 55.267 52.037 0.057 0.000 0.655 35 A CB -1.469 17.560 19.000 0.048 0.000 0.839 35 A HN 1.370 nan 8.150 nan 0.000 0.454 36 A N -1.061 121.782 122.820 0.038 0.000 1.917 36 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 36 A C 2.495 180.100 177.584 0.035 0.000 1.182 36 A CA 2.395 54.450 52.037 0.029 0.000 0.633 36 A CB -1.562 17.451 19.000 0.023 0.000 0.819 36 A HN 0.996 nan 8.150 nan 0.000 0.448 37 G N -0.358 108.471 108.800 0.048 0.000 2.421 37 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 37 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 37 G C 1.551 176.482 174.900 0.051 0.000 1.171 37 G CA 1.043 46.180 45.100 0.061 0.000 0.775 37 G HN 0.446 nan 8.290 nan 0.000 0.543 38 L N 0.464 121.717 121.223 0.050 0.000 2.141 38 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 38 L C 3.136 180.028 176.870 0.036 0.000 1.094 38 L CA 0.830 55.697 54.840 0.046 0.000 0.763 38 L CB -0.380 41.709 42.059 0.050 0.000 0.908 38 L HN 0.197 nan 8.230 nan 0.000 0.437 39 S N -0.155 115.563 115.700 0.031 0.000 2.363 39 S HA -0.239 4.231 4.470 -0.000 0.000 0.218 39 S C 2.232 176.841 174.600 0.016 0.000 1.035 39 S CA 1.417 59.630 58.200 0.023 0.000 1.043 39 S CB -0.365 62.846 63.200 0.019 0.000 0.986 39 S HN 0.485 nan 8.310 nan 0.000 0.423 40 A N 1.433 124.258 122.820 0.008 0.000 1.954 40 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 40 A C 2.307 179.892 177.584 0.000 0.000 1.199 40 A CA 2.427 54.457 52.037 -0.011 0.000 0.657 40 A CB -1.327 17.662 19.000 -0.019 0.000 0.823 40 A HN 0.646 nan 8.150 nan 0.000 0.463 41 A N -1.502 121.330 122.820 0.019 0.000 1.873 41 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 41 A C 2.326 179.924 177.584 0.023 0.000 1.186 41 A CA 2.319 54.371 52.037 0.024 0.000 0.616 41 A CB -1.338 17.685 19.000 0.039 0.000 0.823 41 A HN 0.481 nan 8.150 nan 0.000 0.442 42 T N 0.566 115.135 114.554 0.026 0.000 2.684 42 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 42 T C 2.216 176.929 174.700 0.023 0.000 1.036 42 T CA 1.794 63.909 62.100 0.026 0.000 1.148 42 T CB -0.549 68.334 68.868 0.025 0.000 0.863 42 T HN 0.608 nan 8.240 nan 0.000 0.436 43 A N 1.308 124.140 122.820 0.019 0.000 1.858 43 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 43 A C 2.359 179.959 177.584 0.027 0.000 1.190 43 A CA 1.304 53.353 52.037 0.021 0.000 0.617 43 A CB -0.947 18.062 19.000 0.014 0.000 0.827 43 A HN 0.467 nan 8.150 nan 0.000 0.443 44 L N -0.836 120.399 121.223 0.020 0.000 2.046 44 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 44 L C 2.811 179.700 176.870 0.033 0.000 1.077 44 L CA 1.820 56.679 54.840 0.031 0.000 0.747 44 L CB -0.960 41.112 42.059 0.023 0.000 0.896 44 L HN 0.353 nan 8.230 nan 0.000 0.432 45 T N -0.915 113.654 114.554 0.024 0.000 2.759 45 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 45 T C 2.124 176.841 174.700 0.027 0.000 1.042 45 T CA 1.736 63.850 62.100 0.023 0.000 1.140 45 T CB -0.182 68.701 68.868 0.024 0.000 0.864 45 T HN 0.541 nan 8.240 nan 0.000 0.455 46 S N 1.502 117.219 115.700 0.029 0.000 2.395 46 S HA 0.162 4.632 4.470 -0.000 0.000 0.225 46 S C 2.102 176.721 174.600 0.032 0.000 1.027 46 S CA 0.720 58.937 58.200 0.028 0.000 0.965 46 S CB -0.330 62.885 63.200 0.026 0.000 0.812 46 S HN 0.424 nan 8.310 nan 0.000 0.482 47 A N 0.939 123.782 122.820 0.039 0.000 2.276 47 A HA 0.715 5.035 4.320 -0.000 0.000 0.212 47 A C 2.081 179.698 177.584 0.054 0.000 1.230 47 A CA 0.779 52.844 52.037 0.048 0.000 0.844 47 A CB -1.122 17.912 19.000 0.056 0.000 0.860 47 A HN 0.794 nan 8.150 nan 0.000 0.486 48 A N 1.031 123.878 122.820 0.045 0.000 1.881 48 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 48 A C 1.778 179.390 177.584 0.046 0.000 1.215 48 A CA 2.134 54.198 52.037 0.045 0.000 0.648 48 A CB -0.549 18.469 19.000 0.031 0.000 0.832 48 A HN 0.503 nan 8.150 nan 0.000 0.455 49 D N -0.258 120.164 120.400 0.037 0.000 2.097 49 D HA 0.010 4.650 4.640 -0.000 0.000 0.197 49 D C 2.288 178.611 176.300 0.038 0.000 0.984 49 D CA 1.480 55.498 54.000 0.030 0.000 0.826 49 D CB -0.718 40.095 40.800 0.021 0.000 0.973 49 D HN 0.450 nan 8.370 nan 0.000 0.460 50 A N 1.186 124.035 122.820 0.049 0.000 1.892 50 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 50 A C 2.435 180.084 177.584 0.109 0.000 1.188 50 A CA 1.206 53.283 52.037 0.066 0.000 0.631 50 A CB -0.956 18.082 19.000 0.064 0.000 0.822 50 A HN 0.195 nan 8.150 nan 0.000 0.447 51 L N -0.667 120.630 121.223 0.123 0.000 2.017 51 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 51 L C 2.551 179.517 176.870 0.160 0.000 1.073 51 L CA 1.472 56.430 54.840 0.197 0.000 0.745 51 L CB -0.560 41.592 42.059 0.156 0.000 0.894 51 L HN 0.409 nan 8.230 nan 0.000 0.432 52 I N -0.682 119.932 120.570 0.073 0.000 2.090 52 I HA -0.291 3.879 4.170 -0.000 0.000 0.236 52 I C 2.685 178.763 176.117 -0.064 0.000 1.064 52 I CA 1.575 62.882 61.300 0.012 0.000 1.324 52 I CB -0.479 37.526 38.000 0.010 0.000 1.044 52 I HN 0.221 nan 8.210 nan 0.000 0.399 53 S N 1.204 116.873 115.700 -0.051 0.000 2.359 53 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 53 S C 2.205 176.690 174.600 -0.192 0.000 1.039 53 S CA 1.409 59.552 58.200 -0.095 0.000 1.042 53 S CB -1.416 61.758 63.200 -0.043 0.000 0.915 53 S HN 0.637 nan 8.310 nan 0.000 0.439 54 G N 1.931 110.645 108.800 -0.143 0.000 2.529 54 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 54 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 54 G C 1.595 175.814 174.900 -1.136 0.000 1.177 54 G CA 1.427 46.310 45.100 -0.360 0.000 0.773 54 G HN 0.675 nan 8.290 nan 0.000 0.573 55 A N 1.185 123.519 122.820 -0.809 0.000 1.845 55 A HA 0.251 4.571 4.320 -0.000 0.000 0.215 55 A C 2.914 180.152 177.584 -0.578 0.000 1.195 55 A CA 2.692 54.313 52.037 -0.693 0.000 0.616 55 A CB -1.141 17.780 19.000 -0.130 0.000 0.832 55 A HN 1.072 nan 8.150 nan 0.000 0.443 56 A N -1.201 121.332 122.820 -0.479 0.000 1.927 56 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 56 A C 2.158 179.091 177.584 -1.085 0.000 1.185 56 A CA 2.476 54.094 52.037 -0.699 0.000 0.639 56 A CB -0.602 18.113 19.000 -0.476 0.000 0.820 56 A HN 0.550 nan 8.150 nan 0.000 0.451 57 Q N -0.561 118.854 119.800 -0.643 0.000 2.119 57 Q HA 0.029 4.369 4.340 -0.000 0.000 0.201 57 Q C 2.133 177.897 176.000 -0.393 0.000 0.972 57 Q CA 1.912 57.470 55.803 -0.408 0.000 0.847 57 Q CB -0.653 27.950 28.738 -0.225 0.000 0.903 57 Q HN 0.590 nan 8.270 nan 0.000 0.433 58 A N -0.658 121.860 122.820 -0.503 0.000 1.883 58 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 58 A C 2.258 179.681 177.584 -0.269 0.000 1.186 58 A CA 1.845 53.666 52.037 -0.359 0.000 0.624 58 A CB -0.945 17.813 19.000 -0.404 0.000 0.822 58 A HN 0.265 nan 8.150 nan 0.000 0.444 59 V N -1.028 118.682 119.914 -0.341 0.000 2.270 59 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 59 V C 2.432 178.458 176.094 -0.115 0.000 1.043 59 V CA 1.979 64.171 62.300 -0.179 0.000 1.014 59 V CB -1.210 30.450 31.823 -0.272 0.000 0.645 59 V HN 0.657 nan 8.190 nan 0.000 0.447 60 Y N 1.228 121.416 120.300 -0.188 0.000 2.241 60 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 60 Y C 2.467 178.254 175.900 -0.189 0.000 1.166 60 Y CA 0.907 58.880 58.100 -0.211 0.000 1.203 60 Y CB -1.316 37.026 38.460 -0.196 0.000 0.977 60 Y HN 0.367 nan 8.280 nan 0.000 0.529 61 N N -0.901 117.765 118.700 -0.057 0.000 2.171 61 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 61 N C 2.140 177.537 175.510 -0.188 0.000 1.021 61 N CA 1.312 54.301 53.050 -0.103 0.000 0.854 61 N CB -0.647 37.778 38.487 -0.102 0.000 0.994 61 N HN 0.220 nan 8.380 nan 0.000 0.426 62 S N -0.468 115.040 115.700 -0.320 0.000 2.402 62 S HA 0.032 4.502 4.470 -0.000 0.000 0.229 62 S C -0.071 174.026 174.600 -0.839 0.000 1.021 62 S CA 0.802 58.614 58.200 -0.647 0.000 0.974 62 S CB -0.049 62.615 63.200 -0.894 0.000 0.800 62 S HN 0.205 nan 8.310 nan 0.000 0.484 63 F N 1.090 120.970 119.950 -0.117 0.000 2.584 63 F HA 0.415 4.942 4.527 -0.000 0.000 0.328 63 F C -1.977 173.564 175.800 -0.432 0.000 1.407 63 F CA -2.203 55.641 58.000 -0.261 0.000 1.145 63 F CB 1.325 40.039 39.000 -0.476 0.000 1.440 63 F HN 0.022 nan 8.300 nan 0.000 0.580 64 P HA -0.234 nan 4.420 nan 0.000 0.220 64 P C 1.670 178.883 177.300 -0.145 0.000 1.148 64 P CA 1.483 64.521 63.100 -0.103 0.000 0.803 64 P CB -0.247 31.432 31.700 -0.035 0.000 0.782 65 Y N 0.830 121.117 120.300 -0.022 0.000 2.298 65 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 65 Y C 2.044 177.807 175.900 -0.228 0.000 1.164 65 Y CA 1.673 59.710 58.100 -0.105 0.000 1.229 65 Y CB -2.619 35.803 38.460 -0.063 0.000 0.977 65 Y HN -0.005 nan 8.280 nan 0.000 0.538 66 T N -2.653 111.467 114.554 -0.724 0.000 3.007 66 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 66 T C 1.466 175.945 174.700 -0.369 0.000 1.107 66 T CA 1.303 63.081 62.100 -0.537 0.000 1.118 66 T CB -0.945 67.446 68.868 -0.795 0.000 0.889 66 T HN 0.668 nan 8.240 nan 0.000 0.506 67 T N -1.653 112.689 114.554 -0.355 0.000 3.040 67 T HA 0.142 4.492 4.350 -0.000 0.000 0.250 67 T C 1.979 176.545 174.700 -0.223 0.000 1.058 67 T CA 0.293 62.184 62.100 -0.348 0.000 0.988 67 T CB -0.668 67.952 68.868 -0.414 0.000 0.993 67 T HN 0.726 nan 8.240 nan 0.000 0.519 68 C N -0.373 118.815 119.300 -0.186 0.000 3.270 68 C HA 0.565 5.025 4.460 -0.000 0.000 0.369 68 C C 1.068 175.973 174.990 -0.140 0.000 1.326 68 C CA -1.023 57.914 59.018 -0.134 0.000 1.846 68 C CB -1.126 26.557 27.740 -0.096 0.000 2.534 68 C HN 0.388 nan 8.230 nan 0.000 0.649 69 M N 2.995 122.448 119.600 -0.245 0.000 2.248 69 M HA 0.132 4.612 4.480 -0.000 0.000 0.345 69 M C 0.154 176.398 176.300 -0.093 0.000 1.243 69 M CA 0.926 56.051 55.300 -0.291 0.000 1.090 69 M CB 0.492 32.645 32.600 -0.745 0.000 1.683 69 M HN 0.392 nan 8.290 nan 0.000 0.450 70 Q N 1.865 121.663 119.800 -0.002 0.000 2.417 70 Q HA 0.534 4.874 4.340 -0.000 0.000 0.241 70 Q C 0.374 176.489 176.000 0.192 0.000 1.008 70 Q CA 0.477 56.324 55.803 0.073 0.000 0.901 70 Q CB 0.959 29.727 28.738 0.051 0.000 1.259 70 Q HN 0.956 nan 8.270 nan 0.000 0.489 71 G N 1.530 110.432 108.800 0.170 0.000 2.662 71 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.686 71 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.686 71 G C -2.362 172.655 174.900 0.196 0.000 1.271 71 G CA -0.585 44.627 45.100 0.188 0.000 0.816 71 G HN 0.439 nan 8.290 nan 0.000 0.608 72 P HA 0.043 nan 4.420 nan 0.000 0.227 72 P C 1.492 178.843 177.300 0.086 0.000 1.161 72 P CA 1.168 64.332 63.100 0.107 0.000 0.788 72 P CB 0.019 31.788 31.700 0.116 0.000 0.822 73 N N -1.307 117.398 118.700 0.008 0.000 2.467 73 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 73 N C -0.021 175.416 175.510 -0.121 0.000 1.106 73 N CA 0.543 53.554 53.050 -0.065 0.000 0.892 73 N CB -0.584 37.798 38.487 -0.176 0.000 0.969 73 N HN 0.175 nan 8.380 nan 0.000 0.454 74 Y N -0.285 120.086 120.300 0.119 0.000 2.602 74 Y HA 0.646 5.196 4.550 -0.000 0.000 0.330 74 Y C 0.557 176.410 175.900 -0.078 0.000 1.114 74 Y CA -1.413 56.677 58.100 -0.017 0.000 1.182 74 Y CB 1.389 39.846 38.460 -0.006 0.000 1.305 74 Y HN 0.003 nan 8.280 nan 0.000 0.502 75 A N 0.216 123.035 122.820 -0.001 0.000 2.842 75 A HA 0.567 4.887 4.320 -0.000 0.000 0.298 75 A C 1.274 178.735 177.584 -0.206 0.000 1.293 75 A CA 0.319 52.276 52.037 -0.133 0.000 0.959 75 A CB -1.062 17.803 19.000 -0.225 0.000 1.119 75 A HN 0.805 nan 8.150 nan 0.000 0.564 76 A N 0.233 122.987 122.820 -0.110 0.000 2.066 76 A HA 0.155 4.475 4.320 -0.000 0.000 0.218 76 A C 0.972 178.498 177.584 -0.096 0.000 1.157 76 A CA 1.206 53.170 52.037 -0.123 0.000 0.670 76 A CB -0.235 18.717 19.000 -0.080 0.000 0.804 76 A HN 0.637 nan 8.150 nan 0.000 0.453 77 D N -2.700 117.662 120.400 -0.064 0.000 2.569 77 D HA 0.365 5.005 4.640 -0.000 0.000 0.266 77 D C 0.673 176.936 176.300 -0.061 0.000 1.164 77 D CA -0.515 53.455 54.000 -0.051 0.000 1.071 77 D CB 0.193 40.981 40.800 -0.019 0.000 1.183 77 D HN -0.069 nan 8.370 nan 0.000 0.613 78 Q N -0.659 119.115 119.800 -0.043 0.000 2.187 78 Q HA -0.011 4.329 4.340 -0.000 0.000 0.199 78 Q C 1.974 177.960 176.000 -0.024 0.000 0.957 78 Q CA 1.275 57.056 55.803 -0.038 0.000 0.857 78 Q CB -0.072 28.649 28.738 -0.027 0.000 0.929 78 Q HN 0.519 nan 8.270 nan 0.000 0.453 79 R N -0.693 119.799 120.500 -0.014 0.000 2.083 79 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 79 R C 1.954 178.252 176.300 -0.003 0.000 1.137 79 R CA 1.706 57.804 56.100 -0.004 0.000 0.951 79 R CB -0.755 29.549 30.300 0.007 0.000 0.851 79 R HN 0.417 nan 8.270 nan 0.000 0.434 80 G N 0.852 109.650 108.800 -0.004 0.000 2.414 80 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.215 80 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.215 80 G C 1.424 176.320 174.900 -0.007 0.000 1.188 80 G CA 0.796 45.896 45.100 0.000 0.000 0.783 80 G HN 0.245 nan 8.290 nan 0.000 0.537 81 K N 0.435 120.813 120.400 -0.038 0.000 2.144 81 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 81 K C 2.036 178.653 176.600 0.028 0.000 1.047 81 K CA 1.812 58.090 56.287 -0.015 0.000 0.927 81 K CB -0.133 32.327 32.500 -0.066 0.000 0.716 81 K HN 0.231 nan 8.250 nan 0.000 0.454 82 D N -0.328 120.072 120.400 0.001 0.000 2.110 82 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 82 D C 1.707 177.993 176.300 -0.023 0.000 0.975 82 D CA 0.817 54.811 54.000 -0.010 0.000 0.839 82 D CB -0.034 40.758 40.800 -0.014 0.000 0.996 82 D HN 0.059 nan 8.370 nan 0.000 0.464 83 K N 0.668 121.059 120.400 -0.016 0.000 2.059 83 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 83 K C 2.334 178.933 176.600 -0.003 0.000 1.050 83 K CA 0.776 57.051 56.287 -0.019 0.000 0.927 83 K CB -1.116 31.386 32.500 0.003 0.000 0.714 83 K HN 0.238 nan 8.250 nan 0.000 0.447 84 C N 0.924 120.241 119.300 0.027 0.000 2.432 84 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 84 C C 2.925 177.915 174.990 0.000 0.000 1.249 84 C CA 1.191 60.231 59.018 0.036 0.000 1.725 84 C CB -1.031 26.749 27.740 0.068 0.000 2.028 84 C HN 0.553 nan 8.230 nan 0.000 0.477 85 A N 0.423 123.235 122.820 -0.013 0.000 1.908 85 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 85 A C 2.406 179.938 177.584 -0.087 0.000 1.181 85 A CA 1.887 53.898 52.037 -0.044 0.000 0.627 85 A CB -0.873 18.109 19.000 -0.031 0.000 0.818 85 A HN 0.740 nan 8.150 nan 0.000 0.445 86 R N -0.327 120.087 120.500 -0.144 0.000 2.096 86 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 86 R C 1.437 177.425 176.300 -0.521 0.000 1.139 86 R CA 2.160 58.054 56.100 -0.343 0.000 0.952 86 R CB -0.467 29.629 30.300 -0.339 0.000 0.854 86 R HN 0.495 nan 8.270 nan 0.000 0.436 87 D N 0.365 120.638 120.400 -0.211 0.000 2.097 87 D HA -0.132 4.508 4.640 -0.000 0.000 0.195 87 D C 1.960 178.420 176.300 0.268 0.000 0.989 87 D CA 1.257 55.289 54.000 0.053 0.000 0.827 87 D CB -0.235 40.799 40.800 0.390 0.000 0.966 87 D HN 0.319 nan 8.370 nan 0.000 0.456 88 I N 0.972 121.662 120.570 0.199 0.000 2.286 88 I HA -0.180 3.990 4.170 -0.000 0.000 0.248 88 I C 2.496 178.724 176.117 0.185 0.000 1.115 88 I CA 1.270 62.694 61.300 0.208 0.000 1.392 88 I CB -0.563 37.470 38.000 0.054 0.000 1.065 88 I HN 0.033 nan 8.210 nan 0.000 0.418 89 G N 0.478 109.310 108.800 0.053 0.000 2.476 89 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 89 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 89 G C 1.452 176.444 174.900 0.154 0.000 1.164 89 G CA 0.747 45.869 45.100 0.037 0.000 0.768 89 G HN 0.210 nan 8.290 nan 0.000 0.560 90 Y N 0.063 120.405 120.300 0.071 0.000 2.097 90 Y HA -0.122 4.428 4.550 -0.000 0.000 0.282 90 Y C 2.679 178.573 175.900 -0.010 0.000 1.152 90 Y CA 0.556 58.654 58.100 -0.004 0.000 1.136 90 Y CB -1.376 37.063 38.460 -0.035 0.000 0.975 90 Y HN 0.278 nan 8.280 nan 0.000 0.498 91 Y N -0.906 119.511 120.300 0.194 0.000 2.128 91 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 91 Y C 2.522 178.474 175.900 0.087 0.000 1.154 91 Y CA 1.476 59.657 58.100 0.135 0.000 1.149 91 Y CB -0.922 37.630 38.460 0.153 0.000 0.976 91 Y HN 0.082 nan 8.280 nan 0.000 0.505 92 L N 0.446 121.812 121.223 0.238 0.000 2.017 92 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 92 L C 2.543 179.415 176.870 0.004 0.000 1.073 92 L CA 1.826 56.743 54.840 0.128 0.000 0.745 92 L CB -0.722 41.402 42.059 0.108 0.000 0.894 92 L HN 0.120 nan 8.230 nan 0.000 0.432 93 R N -1.293 119.175 120.500 -0.055 0.000 2.083 93 R HA -0.200 4.140 4.340 -0.000 0.000 0.237 93 R C 2.160 178.162 176.300 -0.497 0.000 1.137 93 R CA 1.931 57.858 56.100 -0.289 0.000 0.951 93 R CB -0.173 29.959 30.300 -0.280 0.000 0.851 93 R HN 0.294 nan 8.270 nan 0.000 0.434 94 M N 0.105 119.549 119.600 -0.260 0.000 2.144 94 M HA -0.149 4.331 4.480 -0.000 0.000 0.260 94 M C 2.264 178.519 176.300 -0.074 0.000 1.067 94 M CA 1.298 56.531 55.300 -0.112 0.000 1.095 94 M CB -0.728 31.859 32.600 -0.021 0.000 1.365 94 M HN 0.108 nan 8.290 nan 0.000 0.406 95 V N 0.499 120.389 119.914 -0.041 0.000 2.427 95 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 95 V C 2.687 178.735 176.094 -0.077 0.000 1.051 95 V CA 2.139 64.423 62.300 -0.027 0.000 1.048 95 V CB -1.552 30.328 31.823 0.094 0.000 0.666 95 V HN 0.625 nan 8.190 nan 0.000 0.456 96 T N -2.110 112.398 114.554 -0.077 0.000 2.746 96 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 96 T C 1.915 176.635 174.700 0.035 0.000 1.039 96 T CA 1.615 63.691 62.100 -0.040 0.000 1.142 96 T CB -0.571 68.262 68.868 -0.057 0.000 0.866 96 T HN 0.356 nan 8.240 nan 0.000 0.444 97 Y N 1.294 121.553 120.300 -0.068 0.000 2.165 97 Y HA -0.025 4.525 4.550 -0.000 0.000 0.286 97 Y C 3.251 179.047 175.900 -0.174 0.000 1.155 97 Y CA -0.543 57.511 58.100 -0.076 0.000 1.164 97 Y CB -1.452 36.994 38.460 -0.024 0.000 0.978 97 Y HN 0.363 nan 8.280 nan 0.000 0.513 98 C N -0.206 118.998 119.300 -0.160 0.000 2.413 98 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 98 C C 2.928 177.624 174.990 -0.490 0.000 1.236 98 C CA 0.810 59.478 59.018 -0.583 0.000 1.735 98 C CB -1.480 25.451 27.740 -1.349 0.000 2.031 98 C HN 0.487 nan 8.230 nan 0.000 0.474 99 L N 0.303 121.347 121.223 -0.299 0.000 2.013 99 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 99 L C 2.420 179.300 176.870 0.016 0.000 1.073 99 L CA 1.707 56.541 54.840 -0.010 0.000 0.753 99 L CB -0.550 41.537 42.059 0.045 0.000 0.890 99 L HN 0.399 nan 8.230 nan 0.000 0.432 100 I N -0.478 120.098 120.570 0.009 0.000 2.202 100 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 100 I C 2.649 178.767 176.117 0.001 0.000 1.091 100 I CA 1.215 62.531 61.300 0.028 0.000 1.368 100 I CB -0.402 37.631 38.000 0.054 0.000 1.058 100 I HN 0.184 nan 8.210 nan 0.000 0.410 101 A N 0.180 122.979 122.820 -0.036 0.000 2.119 101 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 101 A C 1.895 179.448 177.584 -0.052 0.000 1.152 101 A CA 0.983 52.987 52.037 -0.056 0.000 0.708 101 A CB -0.660 18.286 19.000 -0.089 0.000 0.805 101 A HN 0.601 nan 8.150 nan 0.000 0.460 102 G N -2.461 106.324 108.800 -0.024 0.000 2.147 102 G HA2 0.205 4.165 3.960 -0.000 0.000 0.244 102 G HA3 0.205 4.165 3.960 -0.000 0.000 0.244 102 G C 0.571 175.497 174.900 0.044 0.000 1.005 102 G CA 0.440 45.557 45.100 0.028 0.000 0.713 102 G HN 1.822 nan 8.290 nan 0.000 0.515 103 G N -2.455 106.347 108.800 0.003 0.000 2.608 103 G HA2 0.705 4.665 3.960 -0.000 0.000 0.291 103 G HA3 0.705 4.665 3.960 -0.000 0.000 0.291 103 G C 0.618 175.458 174.900 -0.100 0.000 1.425 103 G CA 0.807 45.910 45.100 0.006 0.000 0.787 103 G HN 1.213 nan 8.290 nan 0.000 0.484 104 T N -2.013 112.471 114.554 -0.118 0.000 3.118 104 T HA 0.175 4.525 4.350 -0.000 0.000 0.260 104 T C 2.394 176.987 174.700 -0.178 0.000 1.139 104 T CA 1.597 63.547 62.100 -0.249 0.000 1.085 104 T CB -0.200 68.312 68.868 -0.593 0.000 0.934 104 T HN 1.291 nan 8.240 nan 0.000 0.518 105 G N 3.193 111.900 108.800 -0.155 0.000 2.808 105 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.225 105 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.225 105 G C -0.529 174.226 174.900 -0.242 0.000 1.210 105 G CA 1.377 46.377 45.100 -0.167 0.000 0.777 105 G HN 0.490 nan 8.290 nan 0.000 0.640 106 P HA -0.064 nan 4.420 nan 0.000 0.216 106 P C 2.061 179.210 177.300 -0.253 0.000 1.150 106 P CA 1.342 64.223 63.100 -0.364 0.000 0.837 106 P CB -0.131 31.514 31.700 -0.091 0.000 0.786 107 M N -0.705 118.836 119.600 -0.098 0.000 2.156 107 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 107 M C 1.208 177.499 176.300 -0.016 0.000 1.067 107 M CA 1.822 57.114 55.300 -0.013 0.000 1.131 107 M CB -0.456 32.174 32.600 0.049 0.000 1.368 107 M HN -0.182 nan 8.290 nan 0.000 0.416 108 D N 0.310 120.702 120.400 -0.013 0.000 2.123 108 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 108 D C 1.750 177.999 176.300 -0.085 0.000 0.992 108 D CA 1.470 55.473 54.000 0.006 0.000 0.833 108 D CB -0.191 40.615 40.800 0.010 0.000 0.954 108 D HN 0.560 nan 8.370 nan 0.000 0.455 109 E N -1.226 118.837 120.200 -0.228 0.000 2.140 109 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 109 E C 1.492 177.995 176.600 -0.161 0.000 0.973 109 E CA 0.243 56.482 56.400 -0.268 0.000 0.829 109 E CB 0.210 29.638 29.700 -0.453 0.000 0.781 109 E HN 0.236 nan 8.360 nan 0.000 0.466 110 Y N -0.330 119.940 120.300 -0.051 0.000 2.448 110 Y HA 0.112 4.662 4.550 -0.000 0.000 0.289 110 Y C 1.822 177.652 175.900 -0.117 0.000 1.114 110 Y CA 0.347 58.399 58.100 -0.081 0.000 1.235 110 Y CB 0.023 38.442 38.460 -0.068 0.000 1.045 110 Y HN 0.085 nan 8.280 nan 0.000 0.554 111 L N -1.968 119.261 121.223 0.011 0.000 2.641 111 L HA 0.203 4.543 4.340 -0.000 0.000 0.207 111 L C 1.688 178.507 176.870 -0.085 0.000 1.049 111 L CA 0.493 55.274 54.840 -0.099 0.000 0.866 111 L CB -0.113 41.806 42.059 -0.233 0.000 1.264 111 L HN -0.074 nan 8.230 nan 0.000 0.483 112 I N 1.276 121.818 120.570 -0.046 0.000 2.233 112 I HA -0.057 4.113 4.170 -0.000 0.000 0.243 112 I C 1.353 177.457 176.117 -0.021 0.000 1.093 112 I CA 0.715 62.000 61.300 -0.025 0.000 1.380 112 I CB -0.254 37.753 38.000 0.012 0.000 1.067 112 I HN 0.228 nan 8.210 nan 0.000 0.413 113 A N 0.966 123.776 122.820 -0.016 0.000 2.496 113 A HA 0.380 4.700 4.320 -0.000 0.000 0.278 113 A C 1.254 178.832 177.584 -0.009 0.000 1.137 113 A CA 0.778 52.807 52.037 -0.013 0.000 0.805 113 A CB -1.021 17.970 19.000 -0.014 0.000 1.077 113 A HN 0.767 nan 8.150 nan 0.000 0.513 114 G N 2.107 110.902 108.800 -0.007 0.000 2.218 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 114 G C 0.910 175.811 174.900 0.003 0.000 0.994 114 G CA 0.440 45.541 45.100 0.002 0.000 0.637 114 G HN 0.860 nan 8.290 nan 0.000 0.505 115 I N 2.226 122.788 120.570 -0.013 0.000 2.118 115 I HA -0.075 4.095 4.170 -0.000 0.000 0.241 115 I C 2.315 178.428 176.117 -0.008 0.000 1.070 115 I CA 2.624 63.912 61.300 -0.019 0.000 1.327 115 I CB -0.359 37.619 38.000 -0.036 0.000 1.034 115 I HN 0.267 nan 8.210 nan 0.000 0.405 116 D N 0.246 120.639 120.400 -0.011 0.000 2.133 116 D HA -0.253 4.387 4.640 -0.000 0.000 0.192 116 D C 2.170 178.471 176.300 0.002 0.000 1.001 116 D CA 1.694 55.688 54.000 -0.011 0.000 0.844 116 D CB -0.234 40.557 40.800 -0.015 0.000 0.944 116 D HN 0.491 nan 8.370 nan 0.000 0.447 117 E N -0.243 119.964 120.200 0.012 0.000 2.152 117 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 117 E C 2.277 178.914 176.600 0.062 0.000 0.983 117 E CA 0.170 56.584 56.400 0.023 0.000 0.818 117 E CB 0.128 29.841 29.700 0.021 0.000 0.758 117 E HN 0.044 nan 8.360 nan 0.000 0.467 118 V N 1.774 121.742 119.914 0.090 0.000 2.237 118 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 118 V C 1.753 177.972 176.094 0.208 0.000 1.046 118 V CA 1.876 64.292 62.300 0.193 0.000 1.007 118 V CB -0.550 31.351 31.823 0.130 0.000 0.638 118 V HN 0.304 nan 8.190 nan 0.000 0.445 119 N N 0.005 118.762 118.700 0.095 0.000 2.094 119 N HA -0.196 4.544 4.740 -0.000 0.000 0.191 119 N C 1.946 177.475 175.510 0.032 0.000 1.023 119 N CA 1.506 54.591 53.050 0.058 0.000 0.857 119 N CB -0.483 37.999 38.487 -0.009 0.000 1.013 119 N HN 0.384 nan 8.380 nan 0.000 0.426 120 R N 0.405 120.912 120.500 0.011 0.000 2.062 120 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 120 R C 1.854 178.138 176.300 -0.027 0.000 1.136 120 R CA 1.608 57.697 56.100 -0.018 0.000 0.948 120 R CB -0.529 29.758 30.300 -0.023 0.000 0.845 120 R HN 0.198 nan 8.270 nan 0.000 0.430 121 T N 0.414 114.949 114.554 -0.031 0.000 2.684 121 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 121 T C 1.295 175.847 174.700 -0.248 0.000 1.036 121 T CA 1.583 63.589 62.100 -0.156 0.000 1.148 121 T CB -0.238 68.500 68.868 -0.218 0.000 0.863 121 T HN 0.179 nan 8.240 nan 0.000 0.436 122 F N 0.827 120.771 119.950 -0.009 0.000 2.765 122 F HA 0.264 4.791 4.527 -0.000 0.000 0.302 122 F C 0.954 176.739 175.800 -0.024 0.000 1.111 122 F CA -0.152 57.847 58.000 -0.001 0.000 1.359 122 F CB -0.245 38.770 39.000 0.025 0.000 1.097 122 F HN 0.113 nan 8.300 nan 0.000 0.577 123 E N 1.166 121.406 120.200 0.067 0.000 2.271 123 E HA -0.212 4.138 4.350 -0.000 0.000 0.223 123 E C -0.812 175.747 176.600 -0.068 0.000 1.223 123 E CA -0.035 56.352 56.400 -0.022 0.000 0.704 123 E CB -1.492 28.187 29.700 -0.035 0.000 1.194 123 E HN 0.334 nan 8.360 nan 0.000 0.375 124 L N 0.212 121.395 121.223 -0.067 0.000 2.334 124 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 124 L C 0.596 177.136 176.870 -0.550 0.000 1.036 124 L CA -0.681 54.037 54.840 -0.204 0.000 0.807 124 L CB 1.816 43.977 42.059 0.170 0.000 1.231 124 L HN 0.020 nan 8.230 nan 0.000 0.438 125 S N 1.944 116.799 115.700 -1.410 0.000 2.457 125 S HA 0.388 4.858 4.470 -0.000 0.000 0.289 125 S C -1.808 172.400 174.600 -0.653 0.000 1.163 125 S CA -1.482 56.024 58.200 -1.157 0.000 1.078 125 S CB 1.447 63.637 63.200 -1.683 0.000 0.987 125 S HN 0.353 nan 8.310 nan 0.000 0.482 126 P HA -0.063 nan 4.420 nan 0.000 0.216 126 P C 1.394 178.665 177.300 -0.049 0.000 1.150 126 P CA 1.009 64.084 63.100 -0.041 0.000 0.837 126 P CB 0.040 31.708 31.700 -0.053 0.000 0.786 127 S N -1.616 113.962 115.700 -0.204 0.000 2.402 127 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 127 S C 1.477 176.062 174.600 -0.026 0.000 1.030 127 S CA 1.061 59.197 58.200 -0.107 0.000 1.003 127 S CB -0.912 62.197 63.200 -0.152 0.000 0.813 127 S HN 0.247 nan 8.310 nan 0.000 0.477 128 W N 0.580 121.665 121.300 -0.359 0.000 2.407 128 W HA 0.065 4.725 4.660 -0.000 0.000 0.305 128 W C 1.988 178.351 176.519 -0.260 0.000 1.196 128 W CA -0.009 57.099 57.345 -0.395 0.000 1.311 128 W CB -1.653 27.474 29.460 -0.554 0.000 1.135 128 W HN 0.386 nan 8.180 nan 0.000 0.514 129 Y N 0.182 120.534 120.300 0.086 0.000 2.200 129 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 129 Y C 2.527 178.362 175.900 -0.109 0.000 1.137 129 Y CA 1.271 59.311 58.100 -0.101 0.000 1.163 129 Y CB -1.234 37.072 38.460 -0.256 0.000 0.988 129 Y HN -0.212 nan 8.280 nan 0.000 0.518 130 I N 0.085 120.727 120.570 0.121 0.000 2.236 130 I HA -0.350 3.820 4.170 -0.000 0.000 0.249 130 I C 2.426 178.616 176.117 0.122 0.000 1.102 130 I CA 1.893 63.253 61.300 0.100 0.000 1.365 130 I CB -0.260 37.807 38.000 0.110 0.000 1.051 130 I HN 0.233 nan 8.210 nan 0.000 0.420 131 E N 1.265 121.573 120.200 0.180 0.000 2.072 131 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 131 E C 2.131 178.795 176.600 0.107 0.000 0.985 131 E CA 1.534 58.039 56.400 0.175 0.000 0.801 131 E CB -0.182 29.688 29.700 0.284 0.000 0.750 131 E HN 0.403 nan 8.360 nan 0.000 0.452 132 A N 0.625 123.474 122.820 0.049 0.000 1.908 132 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 132 A C 2.290 179.932 177.584 0.097 0.000 1.181 132 A CA 1.684 53.731 52.037 0.017 0.000 0.627 132 A CB -0.815 18.150 19.000 -0.058 0.000 0.818 132 A HN 0.356 nan 8.150 nan 0.000 0.445 133 L N -1.136 120.128 121.223 0.068 0.000 2.093 133 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 133 L C 2.539 179.480 176.870 0.117 0.000 1.085 133 L CA 1.545 56.443 54.840 0.096 0.000 0.755 133 L CB -0.425 41.678 42.059 0.074 0.000 0.904 133 L HN 0.311 nan 8.230 nan 0.000 0.435 134 K N -0.774 119.692 120.400 0.110 0.000 2.209 134 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 134 K C 2.098 178.745 176.600 0.079 0.000 1.048 134 K CA 1.442 57.781 56.287 0.088 0.000 0.940 134 K CB -0.143 32.408 32.500 0.085 0.000 0.729 134 K HN 0.226 nan 8.250 nan 0.000 0.451 135 Y N 1.287 121.582 120.300 -0.008 0.000 2.184 135 Y HA -0.122 4.428 4.550 0.000 0.000 0.290 135 Y C 1.775 177.660 175.900 -0.026 0.000 1.129 135 Y CA 1.206 59.288 58.100 -0.029 0.000 1.144 135 Y CB -0.039 38.397 38.460 -0.040 0.000 0.995 135 Y HN -0.095 nan 8.280 nan 0.000 0.513 136 I N 0.467 121.111 120.570 0.124 0.000 2.208 136 I HA -0.367 3.803 4.170 -0.000 0.000 0.245 136 I C 2.294 178.373 176.117 -0.063 0.000 1.097 136 I CA 1.733 63.067 61.300 0.057 0.000 1.363 136 I CB -0.496 37.613 38.000 0.182 0.000 1.051 136 I HN 0.201 nan 8.210 nan 0.000 0.413 137 K N 1.002 121.382 120.400 -0.033 0.000 2.020 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.212 137 K C 2.238 178.562 176.600 -0.460 0.000 1.050 137 K CA 1.791 57.995 56.287 -0.138 0.000 0.929 137 K CB -0.350 32.139 32.500 -0.018 0.000 0.714 137 K HN 0.347 nan 8.250 nan 0.000 0.443 138 A N 1.208 123.822 122.820 -0.344 0.000 2.067 138 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 138 A C 1.309 178.629 177.584 -0.440 0.000 1.158 138 A CA 1.317 53.147 52.037 -0.345 0.000 0.661 138 A CB -0.069 18.771 19.000 -0.266 0.000 0.801 138 A HN 0.283 nan 8.150 nan 0.000 0.452 139 N N -1.267 117.103 118.700 -0.549 0.000 2.160 139 N HA 0.034 4.774 4.740 -0.000 0.000 0.226 139 N C 0.716 176.067 175.510 -0.265 0.000 1.256 139 N CA 0.611 53.393 53.050 -0.447 0.000 0.890 139 N CB 0.127 38.225 38.487 -0.648 0.000 1.116 139 N HN 0.810 nan 8.380 nan 0.000 0.517 140 H N -0.138 118.868 119.070 -0.106 0.000 2.495 140 H HA 0.197 4.753 4.556 -0.000 0.000 0.287 140 H C 1.418 176.727 175.328 -0.031 0.000 1.033 140 H CA 0.885 56.907 56.048 -0.043 0.000 1.307 140 H CB -0.556 29.201 29.762 -0.008 0.000 1.401 140 H HN 0.089 nan 8.280 nan 0.000 0.555 141 G N 0.480 109.327 108.800 0.080 0.000 2.249 141 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 141 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 141 G C -0.150 174.859 174.900 0.182 0.000 1.036 141 G CA 0.488 45.645 45.100 0.095 0.000 0.824 141 G HN 0.474 nan 8.290 nan 0.000 0.504 142 L N -0.506 120.936 121.223 0.365 0.000 2.399 142 L HA 0.796 5.136 4.340 -0.000 0.000 0.265 142 L C 0.799 177.736 176.870 0.112 0.000 1.089 142 L CA -0.361 54.563 54.840 0.140 0.000 0.802 142 L CB 1.505 43.533 42.059 -0.052 0.000 1.180 142 L HN 0.331 nan 8.230 nan 0.000 0.454 143 A N 0.482 123.334 122.820 0.054 0.000 2.386 143 A HA 0.837 5.157 4.320 -0.000 0.000 0.308 143 A C 0.305 177.905 177.584 0.027 0.000 1.128 143 A CA 0.033 52.095 52.037 0.042 0.000 0.789 143 A CB 1.035 20.053 19.000 0.029 0.000 1.325 143 A HN 0.947 nan 8.150 nan 0.000 0.437 144 G N 0.765 109.579 108.800 0.023 0.000 2.574 144 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.295 144 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.295 144 G C 0.415 175.320 174.900 0.008 0.000 1.300 144 G CA 0.932 46.040 45.100 0.014 0.000 0.944 144 G HN 0.800 nan 8.290 nan 0.000 0.551 145 D N 0.221 120.624 120.400 0.004 0.000 2.133 145 D HA -0.081 4.559 4.640 -0.000 0.000 0.192 145 D C 2.816 179.112 176.300 -0.007 0.000 1.001 145 D CA 2.879 56.879 54.000 -0.001 0.000 0.844 145 D CB -0.902 39.900 40.800 0.003 0.000 0.944 145 D HN 0.930 nan 8.370 nan 0.000 0.447 146 A N 0.980 123.796 122.820 -0.006 0.000 1.903 146 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 146 A C 2.340 179.889 177.584 -0.057 0.000 1.191 146 A CA 3.034 55.058 52.037 -0.021 0.000 0.638 146 A CB -1.009 17.978 19.000 -0.021 0.000 0.823 146 A HN 0.286 nan 8.150 nan 0.000 0.451 147 A N -0.404 122.393 122.820 -0.039 0.000 1.845 147 A HA 0.166 4.486 4.320 -0.000 0.000 0.215 147 A C 2.581 180.162 177.584 -0.006 0.000 1.195 147 A CA 2.399 54.421 52.037 -0.026 0.000 0.616 147 A CB -1.286 17.772 19.000 0.095 0.000 0.832 147 A HN 1.268 nan 8.150 nan 0.000 0.443 148 A N -0.656 122.163 122.820 -0.002 0.000 1.948 148 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 148 A C 2.048 179.597 177.584 -0.060 0.000 1.177 148 A CA 2.041 54.068 52.037 -0.016 0.000 0.636 148 A CB -0.541 18.449 19.000 -0.017 0.000 0.815 148 A HN 0.693 nan 8.150 nan 0.000 0.449 149 E N -0.638 119.522 120.200 -0.067 0.000 2.046 149 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 149 E C 2.302 178.825 176.600 -0.128 0.000 0.982 149 E CA 0.745 57.072 56.400 -0.122 0.000 0.800 149 E CB -0.209 29.469 29.700 -0.036 0.000 0.756 149 E HN 0.541 nan 8.360 nan 0.000 0.449 150 A N 1.454 124.263 122.820 -0.018 0.000 1.908 150 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 150 A C 1.873 179.499 177.584 0.070 0.000 1.181 150 A CA 1.717 53.788 52.037 0.058 0.000 0.627 150 A CB -0.653 18.277 19.000 -0.117 0.000 0.818 150 A HN 0.234 nan 8.150 nan 0.000 0.445 151 N N 0.351 119.075 118.700 0.039 0.000 2.223 151 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 151 N C 2.068 177.595 175.510 0.027 0.000 1.016 151 N CA 1.671 54.775 53.050 0.091 0.000 0.863 151 N CB -0.464 38.081 38.487 0.097 0.000 0.983 151 N HN 0.666 nan 8.380 nan 0.000 0.429 152 S N -0.048 115.586 115.700 -0.109 0.000 2.368 152 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 152 S C 1.867 176.372 174.600 -0.158 0.000 1.030 152 S CA 0.823 58.904 58.200 -0.199 0.000 0.999 152 S CB -0.626 62.357 63.200 -0.362 0.000 0.844 152 S HN 0.301 nan 8.310 nan 0.000 0.459 153 Y N 1.377 121.718 120.300 0.068 0.000 2.200 153 Y HA 0.134 4.684 4.550 -0.000 0.000 0.290 153 Y C 2.475 178.491 175.900 0.193 0.000 1.137 153 Y CA 0.201 58.364 58.100 0.105 0.000 1.163 153 Y CB -0.973 37.518 38.460 0.051 0.000 0.988 153 Y HN 0.200 nan 8.280 nan 0.000 0.518 154 L N 0.413 121.819 121.223 0.305 0.000 2.013 154 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 154 L C 1.856 178.855 176.870 0.216 0.000 1.073 154 L CA 1.801 56.792 54.840 0.251 0.000 0.753 154 L CB -1.221 40.964 42.059 0.210 0.000 0.890 154 L HN 0.249 nan 8.230 nan 0.000 0.432 155 D N -2.210 118.297 120.400 0.178 0.000 2.178 155 D HA -0.224 4.416 4.640 -0.000 0.000 0.202 155 D C 2.090 178.496 176.300 0.178 0.000 0.974 155 D CA 0.843 54.931 54.000 0.146 0.000 0.841 155 D CB -0.073 40.787 40.800 0.100 0.000 0.953 155 D HN 0.353 nan 8.370 nan 0.000 0.478 156 Y N 1.972 122.328 120.300 0.093 0.000 2.128 156 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 156 Y C 2.337 178.312 175.900 0.125 0.000 1.154 156 Y CA 1.933 60.095 58.100 0.103 0.000 1.149 156 Y CB -0.380 38.163 38.460 0.138 0.000 0.976 156 Y HN -0.049 nan 8.280 nan 0.000 0.505 157 A N 0.516 123.515 122.820 0.298 0.000 1.892 157 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 157 A C 2.289 179.944 177.584 0.119 0.000 1.188 157 A CA 2.313 54.490 52.037 0.233 0.000 0.631 157 A CB -1.309 17.923 19.000 0.387 0.000 0.822 157 A HN 0.598 nan 8.150 nan 0.000 0.447 158 I N 0.062 120.698 120.570 0.111 0.000 2.118 158 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 158 I C 2.283 178.411 176.117 0.019 0.000 1.070 158 I CA 1.563 62.903 61.300 0.067 0.000 1.327 158 I CB -0.508 37.537 38.000 0.076 0.000 1.034 158 I HN 0.373 nan 8.210 nan 0.000 0.405 159 N N 0.762 119.455 118.700 -0.012 0.000 2.205 159 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 159 N C 1.805 177.252 175.510 -0.104 0.000 1.015 159 N CA 1.598 54.613 53.050 -0.058 0.000 0.862 159 N CB -0.142 38.297 38.487 -0.080 0.000 0.986 159 N HN 0.402 nan 8.380 nan 0.000 0.429 160 A N 0.396 123.123 122.820 -0.155 0.000 2.014 160 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 160 A C 1.903 179.448 177.584 -0.064 0.000 1.163 160 A CA 0.592 52.533 52.037 -0.160 0.000 0.652 160 A CB -0.127 18.752 19.000 -0.201 0.000 0.808 160 A HN 0.199 nan 8.150 nan 0.000 0.449 161 L N 0.616 121.826 121.223 -0.022 0.000 2.741 161 L HA 0.133 4.473 4.340 -0.000 0.000 0.237 161 L C 0.971 177.839 176.870 -0.003 0.000 1.178 161 L CA -0.018 54.823 54.840 0.002 0.000 0.973 161 L CB 0.108 42.189 42.059 0.036 0.000 1.255 161 L HN 0.492 nan 8.230 nan 0.000 0.498 162 S N 0.000 115.693 115.700 -0.012 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 162 S CB 0.000 63.203 63.200 0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517