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 1yhu_1_R DATA FIRST_RESID 1 DATA SEQUENCE DYVcGPLQRL KVKRQWAEAY GSGNSREEFG HFIWSHVFQH SPAARDMFKR DATA SEQUENCE VRGDNIHTPA FRAHATRVLG GLDMCIALLD DEPVLNTQLA HLAKQHETRG DATA SEQUENCE VEAAHYDTVN HAVMMGVENV IGSEVFDQDA WKPcLNVITN GIQG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.098 176.300 -0.337 0.000 2.045 1 D CA 0.000 53.761 54.000 -0.399 0.000 0.868 1 D CB 0.000 40.622 40.800 -0.296 0.000 0.688 2 Y N -2.512 117.782 120.300 -0.010 0.000 3.080 2 Y HA 0.563 5.113 4.550 0.000 0.000 0.254 2 Y C 0.129 176.017 175.900 -0.020 0.000 2.152 2 Y CA -1.396 56.697 58.100 -0.011 0.000 1.006 2 Y CB 0.110 38.566 38.460 -0.006 0.000 2.289 2 Y HN -0.217 nan 8.280 nan 0.000 0.403 3 V N 0.090 120.144 119.914 0.234 0.000 3.677 3 V HA -0.238 3.882 4.120 0.000 0.000 0.479 3 V C 0.221 176.338 176.094 0.038 0.000 0.682 3 V CA -0.231 62.107 62.300 0.062 0.000 1.977 3 V CB -1.508 30.363 31.823 0.081 0.000 2.402 3 V HN 1.197 nan 8.190 nan 0.000 0.501 4 c N 7.628 126.226 118.600 -0.003 0.000 3.031 4 c HA 0.536 5.106 4.570 0.000 0.000 0.489 4 c C 1.586 175.652 174.090 -0.039 0.000 1.020 4 c CA 0.058 56.369 56.329 -0.031 0.000 1.104 4 c CB -2.086 40.394 42.510 -0.049 0.000 1.470 4 c HN 1.350 nan 8.230 nan 0.000 0.583 5 G N 5.327 114.111 108.800 -0.027 0.000 2.667 5 G HA2 0.292 4.252 3.960 0.000 0.000 0.250 5 G HA3 0.292 4.252 3.960 0.000 0.000 0.250 5 G C -0.714 174.160 174.900 -0.042 0.000 1.212 5 G CA -0.444 44.639 45.100 -0.028 0.000 0.874 5 G HN 0.465 nan 8.290 nan 0.000 0.561 6 P HA -0.126 nan 4.420 nan 0.000 0.216 6 P C 1.924 179.197 177.300 -0.045 0.000 1.150 6 P CA 1.075 64.151 63.100 -0.040 0.000 0.837 6 P CB 0.198 31.880 31.700 -0.030 0.000 0.786 7 L N -0.523 120.677 121.223 -0.039 0.000 2.072 7 L HA -0.148 4.192 4.340 0.000 0.000 0.205 7 L C 2.943 179.779 176.870 -0.058 0.000 1.079 7 L CA 1.241 56.058 54.840 -0.040 0.000 0.752 7 L CB -1.039 41.003 42.059 -0.028 0.000 0.906 7 L HN -0.020 nan 8.230 nan 0.000 0.436 8 Q N 0.396 120.156 119.800 -0.066 0.000 2.124 8 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 8 Q C 2.134 178.046 176.000 -0.148 0.000 0.977 8 Q CA 1.323 57.068 55.803 -0.098 0.000 0.850 8 Q CB -0.493 28.194 28.738 -0.084 0.000 0.901 8 Q HN 0.553 nan 8.270 nan 0.000 0.429 9 R N 0.534 120.958 120.500 -0.127 0.000 2.073 9 R HA 0.005 4.345 4.340 0.000 0.000 0.234 9 R C 2.639 178.856 176.300 -0.139 0.000 1.134 9 R CA 0.923 56.932 56.100 -0.151 0.000 0.952 9 R CB -0.544 29.690 30.300 -0.111 0.000 0.850 9 R HN 0.205 nan 8.270 nan 0.000 0.433 10 L N 1.088 122.258 121.223 -0.090 0.000 2.043 10 L HA -0.260 4.080 4.340 0.000 0.000 0.212 10 L C 2.637 179.468 176.870 -0.064 0.000 1.075 10 L CA 1.517 56.321 54.840 -0.060 0.000 0.752 10 L CB -0.467 41.569 42.059 -0.038 0.000 0.891 10 L HN 0.136 nan 8.230 nan 0.000 0.432 11 K N 0.315 120.665 120.400 -0.084 0.000 2.002 11 K HA -0.147 4.173 4.320 0.000 0.000 0.209 11 K C 1.800 178.326 176.600 -0.125 0.000 1.048 11 K CA 1.819 58.062 56.287 -0.073 0.000 0.930 11 K CB -0.630 31.822 32.500 -0.080 0.000 0.714 11 K HN 0.053 nan 8.250 nan 0.000 0.438 12 V N 1.464 121.183 119.914 -0.324 0.000 2.332 12 V HA -0.280 3.840 4.120 0.000 0.000 0.248 12 V C 2.281 178.202 176.094 -0.287 0.000 1.055 12 V CA 2.182 64.083 62.300 -0.664 0.000 1.038 12 V CB -0.520 30.708 31.823 -0.991 0.000 0.651 12 V HN 0.365 nan 8.190 nan 0.000 0.450 13 K N -0.191 120.114 120.400 -0.158 0.000 2.020 13 K HA -0.266 4.054 4.320 0.000 0.000 0.212 13 K C 2.437 179.115 176.600 0.131 0.000 1.050 13 K CA 2.161 58.450 56.287 0.003 0.000 0.929 13 K CB -0.305 32.188 32.500 -0.013 0.000 0.714 13 K HN 0.316 nan 8.250 nan 0.000 0.443 14 R N 1.163 121.713 120.500 0.085 0.000 2.073 14 R HA -0.157 4.183 4.340 0.000 0.000 0.234 14 R C 2.271 178.678 176.300 0.178 0.000 1.134 14 R CA 1.658 57.825 56.100 0.112 0.000 0.952 14 R CB 0.002 30.345 30.300 0.071 0.000 0.850 14 R HN 0.273 nan 8.270 nan 0.000 0.433 15 Q N -0.554 119.395 119.800 0.250 0.000 2.124 15 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 15 Q C 1.854 178.155 176.000 0.502 0.000 0.977 15 Q CA 1.510 57.551 55.803 0.396 0.000 0.850 15 Q CB -0.309 28.817 28.738 0.648 0.000 0.901 15 Q HN 0.576 nan 8.270 nan 0.000 0.429 16 W N 1.248 122.806 121.300 0.431 0.000 2.355 16 W HA -0.230 4.430 4.660 0.000 0.000 0.309 16 W C 1.987 178.646 176.519 0.234 0.000 1.206 16 W CA 1.566 59.173 57.345 0.436 0.000 1.284 16 W CB -0.202 29.439 29.460 0.303 0.000 1.145 16 W HN 0.147 nan 8.180 nan 0.000 0.502 17 A N 0.790 123.722 122.820 0.187 0.000 1.884 17 A HA -0.338 3.982 4.320 0.000 0.000 0.219 17 A C 1.981 179.509 177.584 -0.093 0.000 1.197 17 A CA 2.319 54.380 52.037 0.039 0.000 0.637 17 A CB -1.363 17.701 19.000 0.106 0.000 0.827 17 A HN 0.539 nan 8.150 nan 0.000 0.450 18 E N -0.642 119.526 120.200 -0.053 0.000 2.077 18 E HA -0.115 4.235 4.350 0.000 0.000 0.193 18 E C 2.227 178.666 176.600 -0.268 0.000 0.989 18 E CA 0.959 57.290 56.400 -0.115 0.000 0.800 18 E CB -0.219 29.451 29.700 -0.050 0.000 0.746 18 E HN 0.577 nan 8.360 nan 0.000 0.452 19 A N 0.279 122.879 122.820 -0.367 0.000 1.898 19 A HA -0.172 4.148 4.320 0.000 0.000 0.216 19 A C 1.785 178.740 177.584 -1.048 0.000 1.181 19 A CA 0.990 52.579 52.037 -0.747 0.000 0.620 19 A CB -0.682 17.859 19.000 -0.765 0.000 0.819 19 A HN 0.467 nan 8.150 nan 0.000 0.442 20 Y N 1.567 121.208 120.300 -1.098 0.000 2.542 20 Y HA 0.294 4.844 4.550 0.000 0.000 0.326 20 Y C 1.640 177.264 175.900 -0.460 0.000 1.218 20 Y CA -0.233 57.347 58.100 -0.867 0.000 1.277 20 Y CB -1.192 36.608 38.460 -1.100 0.000 1.064 20 Y HN 0.492 nan 8.280 nan 0.000 0.499 21 G N 0.179 108.736 108.800 -0.405 0.000 2.551 21 G HA2 -0.405 3.555 3.960 0.000 0.000 0.383 21 G HA3 -0.405 3.555 3.960 0.000 0.000 0.383 21 G C 1.342 176.107 174.900 -0.225 0.000 1.370 21 G CA 0.796 45.724 45.100 -0.286 0.000 0.940 21 G HN 0.405 nan 8.290 nan 0.000 0.524 22 S N -0.720 114.869 115.700 -0.185 0.000 2.441 22 S HA 0.401 4.871 4.470 0.000 0.000 0.224 22 S C 1.669 176.174 174.600 -0.158 0.000 1.043 22 S CA 1.407 59.525 58.200 -0.137 0.000 0.948 22 S CB 0.656 63.798 63.200 -0.096 0.000 0.810 22 S HN 2.276 nan 8.310 nan 0.000 0.504 23 G N 0.943 109.629 108.800 -0.191 0.000 3.800 23 G HA2 -0.050 3.910 3.960 0.000 0.000 0.221 23 G HA3 -0.050 3.910 3.960 0.000 0.000 0.221 23 G C 0.254 175.076 174.900 -0.130 0.000 0.893 23 G CA 0.135 45.124 45.100 -0.185 0.000 0.986 23 G HN 0.403 nan 8.290 nan 0.000 0.719 24 N N 0.390 119.020 118.700 -0.118 0.000 2.804 24 N HA -0.043 4.697 4.740 0.000 0.000 0.233 24 N C 2.339 177.815 175.510 -0.057 0.000 1.020 24 N CA 0.962 53.968 53.050 -0.072 0.000 1.164 24 N CB 0.070 38.520 38.487 -0.061 0.000 1.571 24 N HN 0.198 nan 8.380 nan 0.000 0.551 25 S N 0.838 116.496 115.700 -0.069 0.000 2.559 25 S HA -0.041 4.429 4.470 0.000 0.000 0.250 25 S C 1.469 176.079 174.600 0.016 0.000 0.977 25 S CA 0.408 58.585 58.200 -0.039 0.000 0.958 25 S CB -0.516 62.636 63.200 -0.079 0.000 0.751 25 S HN 0.309 nan 8.310 nan 0.000 0.534 26 R N 1.023 121.520 120.500 -0.006 0.000 2.152 26 R HA -0.032 4.308 4.340 0.000 0.000 0.232 26 R C 2.444 178.849 176.300 0.175 0.000 1.117 26 R CA 1.237 57.391 56.100 0.090 0.000 0.981 26 R CB -0.243 30.028 30.300 -0.049 0.000 0.870 26 R HN 0.585 nan 8.270 nan 0.000 0.451 27 E N 1.039 121.309 120.200 0.116 0.000 2.051 27 E HA -0.238 4.112 4.350 0.000 0.000 0.192 27 E C 1.731 178.447 176.600 0.193 0.000 0.991 27 E CA 1.288 57.772 56.400 0.140 0.000 0.799 27 E CB 0.145 29.901 29.700 0.093 0.000 0.748 27 E HN 0.324 nan 8.360 nan 0.000 0.449 28 E N -0.623 119.675 120.200 0.163 0.000 2.150 28 E HA -0.162 4.188 4.350 0.000 0.000 0.193 28 E C 1.916 178.704 176.600 0.314 0.000 0.985 28 E CA 0.600 57.113 56.400 0.188 0.000 0.814 28 E CB -0.210 29.550 29.700 0.100 0.000 0.752 28 E HN 0.166 nan 8.360 nan 0.000 0.466 29 F N 0.728 120.737 119.950 0.098 0.000 2.134 29 F HA 0.008 4.535 4.527 0.000 0.000 0.299 29 F C 1.910 177.826 175.800 0.194 0.000 1.097 29 F CA 1.823 59.877 58.000 0.090 0.000 1.264 29 F CB -0.869 38.143 39.000 0.020 0.000 1.001 29 F HN 0.056 nan 8.300 nan 0.000 0.479 30 G N -0.629 108.282 108.800 0.183 0.000 2.414 30 G HA2 -0.304 3.656 3.960 0.000 0.000 0.215 30 G HA3 -0.304 3.656 3.960 0.000 0.000 0.215 30 G C 1.862 176.909 174.900 0.246 0.000 1.188 30 G CA 0.942 46.132 45.100 0.151 0.000 0.783 30 G HN 0.527 nan 8.290 nan 0.000 0.537 31 H N 0.100 119.284 119.070 0.190 0.000 2.289 31 H HA -0.184 4.372 4.556 0.000 0.000 0.294 31 H C 2.246 177.634 175.328 0.100 0.000 1.095 31 H CA 1.944 58.082 56.048 0.149 0.000 1.256 31 H CB -0.574 29.262 29.762 0.125 0.000 1.359 31 H HN 0.298 nan 8.280 nan 0.000 0.487 32 F N 1.036 121.094 119.950 0.180 0.000 2.043 32 F HA -0.263 4.264 4.527 0.000 0.000 0.297 32 F C 2.682 178.399 175.800 -0.139 0.000 1.118 32 F CA 2.068 60.097 58.000 0.049 0.000 1.202 32 F CB -0.726 38.307 39.000 0.054 0.000 0.965 32 F HN 0.117 nan 8.300 nan 0.000 0.482 33 I N -0.803 119.759 120.570 -0.013 0.000 2.044 33 I HA -0.408 3.763 4.170 0.000 0.000 0.234 33 I C 2.327 178.112 176.117 -0.553 0.000 1.031 33 I CA 2.329 63.433 61.300 -0.325 0.000 1.305 33 I CB -1.031 36.655 38.000 -0.523 0.000 1.026 33 I HN 0.275 nan 8.210 nan 0.000 0.392 34 W N 0.656 121.777 121.300 -0.297 0.000 2.325 34 W HA -0.270 4.390 4.660 0.000 0.000 0.299 34 W C 3.132 179.248 176.519 -0.671 0.000 1.215 34 W CA 1.655 58.704 57.345 -0.492 0.000 1.244 34 W CB -0.631 28.703 29.460 -0.211 0.000 1.140 34 W HN 0.172 nan 8.180 nan 0.000 0.523 35 S N -0.672 114.789 115.700 -0.397 0.000 2.353 35 S HA -0.330 4.140 4.470 0.000 0.000 0.222 35 S C 1.771 176.159 174.600 -0.353 0.000 1.035 35 S CA 1.976 59.921 58.200 -0.425 0.000 1.025 35 S CB -0.651 62.200 63.200 -0.582 0.000 0.902 35 S HN 0.415 nan 8.310 nan 0.000 0.440 36 H N 0.549 119.283 119.070 -0.560 0.000 2.352 36 H HA -0.009 4.547 4.556 0.000 0.000 0.299 36 H C 1.975 177.145 175.328 -0.263 0.000 1.097 36 H CA 1.934 57.699 56.048 -0.472 0.000 1.311 36 H CB -0.608 28.785 29.762 -0.615 0.000 1.377 36 H HN 0.238 nan 8.280 nan 0.000 0.504 37 V N 0.065 119.770 119.914 -0.349 0.000 2.282 37 V HA -0.299 3.821 4.120 0.000 0.000 0.249 37 V C 2.139 178.154 176.094 -0.133 0.000 1.057 37 V CA 2.196 64.303 62.300 -0.321 0.000 1.032 37 V CB -0.751 30.696 31.823 -0.626 0.000 0.645 37 V HN 0.458 nan 8.190 nan 0.000 0.447 38 F N -0.604 119.309 119.950 -0.062 0.000 2.407 38 F HA -0.103 4.424 4.527 0.000 0.000 0.299 38 F C 2.567 178.303 175.800 -0.107 0.000 1.097 38 F CA 0.539 58.504 58.000 -0.058 0.000 1.422 38 F CB -0.182 38.767 39.000 -0.084 0.000 1.067 38 F HN 0.183 nan 8.300 nan 0.000 0.539 39 Q N -0.496 119.271 119.800 -0.055 0.000 2.167 39 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 39 Q C 1.852 177.730 176.000 -0.203 0.000 0.970 39 Q CA 1.019 56.716 55.803 -0.176 0.000 0.855 39 Q CB -0.124 28.410 28.738 -0.340 0.000 0.911 39 Q HN 0.533 nan 8.270 nan 0.000 0.438 40 H N -0.365 118.615 119.070 -0.150 0.000 2.329 40 H HA 0.138 4.694 4.556 0.000 0.000 0.306 40 H C 0.479 175.806 175.328 -0.001 0.000 1.062 40 H CA 0.881 56.870 56.048 -0.098 0.000 1.364 40 H CB 0.448 30.138 29.762 -0.121 0.000 1.409 40 H HN -0.022 nan 8.280 nan 0.000 0.519 41 S N 3.188 119.005 115.700 0.194 0.000 2.252 41 S HA 0.124 4.594 4.470 0.000 0.000 0.180 41 S C -1.633 173.084 174.600 0.195 0.000 1.534 41 S CA -1.067 57.244 58.200 0.185 0.000 1.141 41 S CB 1.544 64.867 63.200 0.206 0.000 1.122 41 S HN 0.316 nan 8.310 nan 0.000 0.475 42 P HA -0.176 nan 4.420 nan 0.000 0.218 42 P C 1.313 178.613 177.300 -0.000 0.000 1.146 42 P CA 1.031 64.159 63.100 0.048 0.000 0.813 42 P CB 0.206 31.914 31.700 0.014 0.000 0.778 43 A N 0.891 123.741 122.820 0.051 0.000 1.930 43 A HA -0.013 4.307 4.320 0.000 0.000 0.217 43 A C 2.559 180.173 177.584 0.050 0.000 1.175 43 A CA 1.921 53.983 52.037 0.043 0.000 0.627 43 A CB -1.542 17.507 19.000 0.083 0.000 0.815 43 A HN 0.230 nan 8.150 nan 0.000 0.443 44 A N -0.055 122.835 122.820 0.118 0.000 2.042 44 A HA -0.262 4.058 4.320 0.000 0.000 0.222 44 A C 2.155 179.869 177.584 0.217 0.000 1.167 44 A CA 1.749 53.887 52.037 0.169 0.000 0.649 44 A CB -0.593 18.595 19.000 0.312 0.000 0.809 44 A HN 0.577 nan 8.150 nan 0.000 0.457 45 R N -0.482 119.939 120.500 -0.132 0.000 2.117 45 R HA -0.179 4.161 4.340 0.000 0.000 0.243 45 R C 1.288 177.560 176.300 -0.047 0.000 1.143 45 R CA 1.523 57.381 56.100 -0.403 0.000 0.968 45 R CB -0.478 29.413 30.300 -0.681 0.000 0.863 45 R HN 0.510 nan 8.270 nan 0.000 0.444 46 D N 0.239 120.613 120.400 -0.044 0.000 2.265 46 D HA -0.168 4.472 4.640 0.000 0.000 0.208 46 D C 1.655 177.919 176.300 -0.060 0.000 0.977 46 D CA 1.229 55.205 54.000 -0.039 0.000 0.871 46 D CB -0.065 40.719 40.800 -0.026 0.000 0.925 46 D HN 0.331 nan 8.370 nan 0.000 0.485 47 M N -1.071 118.469 119.600 -0.101 0.000 2.492 47 M HA 0.021 4.501 4.480 0.000 0.000 0.262 47 M C 0.450 176.414 176.300 -0.560 0.000 1.090 47 M CA 0.634 55.721 55.300 -0.355 0.000 1.110 47 M CB 0.107 32.388 32.600 -0.532 0.000 1.407 47 M HN -0.107 nan 8.290 nan 0.000 0.470 48 F N 0.064 119.959 119.950 -0.091 0.000 2.819 48 F HA 0.256 4.783 4.527 0.000 0.000 0.294 48 F C 1.377 177.109 175.800 -0.112 0.000 1.166 48 F CA -0.289 57.629 58.000 -0.137 0.000 1.374 48 F CB -0.483 38.453 39.000 -0.107 0.000 0.956 48 F HN -0.067 nan 8.300 nan 0.000 0.509 49 K N 0.383 120.778 120.400 -0.008 0.000 2.211 49 K HA -0.180 4.140 4.320 0.000 0.000 0.204 49 K C 2.253 178.847 176.600 -0.011 0.000 1.047 49 K CA 0.974 57.253 56.287 -0.014 0.000 0.935 49 K CB -0.017 32.460 32.500 -0.038 0.000 0.728 49 K HN 0.286 nan 8.250 nan 0.000 0.452 50 R N 1.187 121.670 120.500 -0.029 0.000 2.148 50 R HA -0.061 4.279 4.340 0.000 0.000 0.223 50 R C 1.032 177.327 176.300 -0.008 0.000 1.088 50 R CA 1.129 57.213 56.100 -0.028 0.000 0.985 50 R CB 0.355 30.624 30.300 -0.052 0.000 0.880 50 R HN 0.120 nan 8.270 nan 0.000 0.451 51 V N -1.248 118.669 119.914 0.004 0.000 2.843 51 V HA 0.415 4.535 4.120 0.000 0.000 0.366 51 V C -0.406 175.774 176.094 0.144 0.000 1.283 51 V CA -0.792 61.524 62.300 0.027 0.000 1.303 51 V CB 0.517 32.280 31.823 -0.101 0.000 1.418 51 V HN 0.178 nan 8.190 nan 0.000 0.598 52 R N 0.757 121.317 120.500 0.100 0.000 3.416 52 R HA -0.189 4.151 4.340 0.000 0.000 0.263 52 R C 1.428 177.769 176.300 0.069 0.000 1.053 52 R CA 0.782 56.933 56.100 0.086 0.000 0.705 52 R CB -2.131 28.228 30.300 0.098 0.000 1.124 52 R HN 0.952 nan 8.270 nan 0.000 0.444 53 G N 1.083 109.935 108.800 0.086 0.000 2.564 53 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 53 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 53 G C 1.154 175.865 174.900 -0.315 0.000 1.124 53 G CA 0.854 45.919 45.100 -0.059 0.000 0.764 53 G HN 0.618 nan 8.290 nan 0.000 0.550 54 D N -0.515 119.771 120.400 -0.189 0.000 2.249 54 D HA -0.060 4.580 4.640 0.000 0.000 0.205 54 D C 0.766 176.966 176.300 -0.166 0.000 0.962 54 D CA 0.171 54.058 54.000 -0.189 0.000 0.860 54 D CB -0.085 40.653 40.800 -0.104 0.000 0.955 54 D HN 0.413 nan 8.370 nan 0.000 0.505 55 N N 0.497 119.110 118.700 -0.145 0.000 2.609 55 N HA 0.190 4.930 4.740 0.000 0.000 0.268 55 N C 1.175 176.573 175.510 -0.187 0.000 1.106 55 N CA -0.387 52.620 53.050 -0.071 0.000 0.823 55 N CB 1.217 39.725 38.487 0.034 0.000 1.263 55 N HN 0.010 nan 8.380 nan 0.000 0.533 56 I N -0.116 120.168 120.570 -0.476 0.000 2.916 56 I HA -0.032 4.138 4.170 0.000 0.000 0.267 56 I C 0.014 175.986 176.117 -0.241 0.000 1.263 56 I CA 0.770 61.595 61.300 -0.791 0.000 1.471 56 I CB -0.366 37.012 38.000 -1.036 0.000 1.089 56 I HN 0.419 nan 8.210 nan 0.000 0.468 57 H N 1.652 120.744 119.070 0.037 0.000 2.820 57 H HA 0.358 4.914 4.556 0.000 0.000 0.291 57 H C -0.507 174.881 175.328 0.100 0.000 1.412 57 H CA 0.048 56.165 56.048 0.114 0.000 1.176 57 H CB -0.429 29.387 29.762 0.088 0.000 1.467 57 H HN 0.223 nan 8.280 nan 0.000 0.517 58 T N 1.188 115.858 114.554 0.193 0.000 2.886 58 T HA 0.100 4.450 4.350 0.000 0.000 0.292 58 T C -1.654 173.143 174.700 0.162 0.000 1.012 58 T CA -1.555 60.642 62.100 0.163 0.000 0.982 58 T CB 2.493 71.446 68.868 0.143 0.000 1.018 58 T HN 0.073 nan 8.240 nan 0.000 0.451 59 P HA -0.230 nan 4.420 nan 0.000 0.216 59 P C 1.429 178.783 177.300 0.090 0.000 1.154 59 P CA 1.431 64.587 63.100 0.094 0.000 0.865 59 P CB 0.068 31.809 31.700 0.068 0.000 0.789 60 A N -0.321 122.556 122.820 0.095 0.000 1.865 60 A HA -0.213 4.107 4.320 0.000 0.000 0.217 60 A C 2.246 179.883 177.584 0.090 0.000 1.191 60 A CA 1.860 53.946 52.037 0.082 0.000 0.623 60 A CB -1.867 17.183 19.000 0.082 0.000 0.826 60 A HN 0.186 nan 8.150 nan 0.000 0.444 61 F N 0.461 120.419 119.950 0.013 0.000 2.146 61 F HA -0.100 4.427 4.527 0.000 0.000 0.298 61 F C 2.483 178.291 175.800 0.013 0.000 1.096 61 F CA 1.652 59.649 58.000 -0.005 0.000 1.275 61 F CB -0.185 38.786 39.000 -0.048 0.000 1.008 61 F HN 0.103 nan 8.300 nan 0.000 0.480 62 R N 0.252 120.856 120.500 0.173 0.000 2.103 62 R HA -0.216 4.124 4.340 0.000 0.000 0.242 62 R C 2.397 178.687 176.300 -0.018 0.000 1.142 62 R CA 1.394 57.560 56.100 0.109 0.000 0.960 62 R CB -1.041 29.343 30.300 0.138 0.000 0.858 62 R HN 0.403 nan 8.270 nan 0.000 0.439 63 A N 0.578 123.390 122.820 -0.014 0.000 1.933 63 A HA -0.236 4.084 4.320 0.000 0.000 0.218 63 A C 1.953 179.478 177.584 -0.098 0.000 1.175 63 A CA 1.825 53.846 52.037 -0.026 0.000 0.628 63 A CB -0.677 18.326 19.000 0.005 0.000 0.814 63 A HN 0.454 nan 8.150 nan 0.000 0.444 64 H N 0.233 119.123 119.070 -0.300 0.000 2.270 64 H HA 0.000 4.556 4.556 0.000 0.000 0.299 64 H C 2.183 177.252 175.328 -0.432 0.000 1.077 64 H CA 2.268 58.062 56.048 -0.424 0.000 1.294 64 H CB -0.518 28.805 29.762 -0.732 0.000 1.371 64 H HN 0.347 nan 8.280 nan 0.000 0.491 65 A N -0.344 122.015 122.820 -0.769 0.000 1.958 65 A HA -0.254 4.066 4.320 0.000 0.000 0.221 65 A C 2.504 179.993 177.584 -0.159 0.000 1.178 65 A CA 2.443 54.187 52.037 -0.489 0.000 0.642 65 A CB -1.286 17.615 19.000 -0.165 0.000 0.816 65 A HN 0.653 nan 8.150 nan 0.000 0.453 66 T N -0.282 114.212 114.554 -0.099 0.000 2.684 66 T HA -0.199 4.151 4.350 0.000 0.000 0.267 66 T C 2.028 176.745 174.700 0.028 0.000 1.036 66 T CA 1.665 63.783 62.100 0.030 0.000 1.148 66 T CB -0.283 68.602 68.868 0.029 0.000 0.863 66 T HN 0.568 nan 8.240 nan 0.000 0.436 67 R N 0.369 120.822 120.500 -0.077 0.000 2.081 67 R HA -0.052 4.288 4.340 0.000 0.000 0.235 67 R C 2.559 178.841 176.300 -0.029 0.000 1.131 67 R CA 1.125 57.196 56.100 -0.047 0.000 0.960 67 R CB -0.850 29.400 30.300 -0.083 0.000 0.856 67 R HN 0.277 nan 8.270 nan 0.000 0.436 68 V N 1.376 121.213 119.914 -0.128 0.000 2.223 68 V HA -0.252 3.868 4.120 0.000 0.000 0.244 68 V C 2.254 178.410 176.094 0.104 0.000 1.045 68 V CA 1.681 63.983 62.300 0.003 0.000 1.000 68 V CB -0.567 31.293 31.823 0.062 0.000 0.635 68 V HN 0.160 nan 8.190 nan 0.000 0.445 69 L N 1.213 122.536 121.223 0.167 0.000 2.129 69 L HA -0.122 4.218 4.340 0.000 0.000 0.212 69 L C 2.521 179.504 176.870 0.187 0.000 1.087 69 L CA 2.283 57.274 54.840 0.253 0.000 0.757 69 L CB -1.559 40.755 42.059 0.426 0.000 0.896 69 L HN 0.404 nan 8.230 nan 0.000 0.434 70 G N -1.193 107.734 108.800 0.210 0.000 2.421 70 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 70 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 70 G C 1.658 176.610 174.900 0.087 0.000 1.171 70 G CA 0.716 45.935 45.100 0.199 0.000 0.775 70 G HN 0.509 nan 8.290 nan 0.000 0.543 71 G N 0.861 109.701 108.800 0.067 0.000 2.459 71 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 71 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 71 G C 1.753 176.632 174.900 -0.036 0.000 1.183 71 G CA 1.039 46.165 45.100 0.044 0.000 0.776 71 G HN 0.361 nan 8.290 nan 0.000 0.552 72 L N 1.245 122.421 121.223 -0.078 0.000 2.051 72 L HA -0.147 4.193 4.340 0.000 0.000 0.214 72 L C 2.358 178.924 176.870 -0.506 0.000 1.076 72 L CA 2.605 57.285 54.840 -0.266 0.000 0.758 72 L CB -0.597 41.291 42.059 -0.285 0.000 0.890 72 L HN 0.393 nan 8.230 nan 0.000 0.433 73 D N -1.113 119.048 120.400 -0.398 0.000 2.104 73 D HA -0.250 4.390 4.640 0.000 0.000 0.194 73 D C 2.062 178.251 176.300 -0.186 0.000 0.994 73 D CA 1.815 55.621 54.000 -0.322 0.000 0.830 73 D CB 0.074 40.899 40.800 0.041 0.000 0.959 73 D HN 0.438 nan 8.370 nan 0.000 0.452 74 M N 0.289 119.836 119.600 -0.089 0.000 2.065 74 M HA -0.202 4.278 4.480 0.000 0.000 0.259 74 M C 2.905 179.147 176.300 -0.097 0.000 1.069 74 M CA 1.413 56.682 55.300 -0.051 0.000 1.110 74 M CB -0.709 31.880 32.600 -0.019 0.000 1.328 74 M HN 0.225 nan 8.290 nan 0.000 0.405 75 C N 0.726 119.949 119.300 -0.128 0.000 2.393 75 C HA -0.171 4.289 4.460 0.000 0.000 0.276 75 C C 2.686 177.568 174.990 -0.181 0.000 1.215 75 C CA 0.776 59.715 59.018 -0.131 0.000 1.743 75 C CB -1.088 26.576 27.740 -0.126 0.000 2.044 75 C HN 0.525 nan 8.230 nan 0.000 0.464 76 I N 1.459 121.848 120.570 -0.302 0.000 2.264 76 I HA -0.219 3.951 4.170 0.000 0.000 0.248 76 I C 2.707 178.708 176.117 -0.193 0.000 1.111 76 I CA 1.664 62.764 61.300 -0.333 0.000 1.382 76 I CB -0.595 37.038 38.000 -0.611 0.000 1.060 76 I HN 0.315 nan 8.210 nan 0.000 0.418 77 A N 0.406 123.143 122.820 -0.138 0.000 2.014 77 A HA -0.066 4.254 4.320 0.000 0.000 0.218 77 A C 2.066 179.623 177.584 -0.045 0.000 1.163 77 A CA 1.010 53.020 52.037 -0.045 0.000 0.652 77 A CB -0.293 18.712 19.000 0.007 0.000 0.808 77 A HN 0.299 nan 8.150 nan 0.000 0.449 78 L N -0.294 120.892 121.223 -0.062 0.000 2.558 78 L HA 0.146 4.486 4.340 0.000 0.000 0.225 78 L C 2.039 178.874 176.870 -0.058 0.000 1.128 78 L CA 0.676 55.487 54.840 -0.049 0.000 0.868 78 L CB -1.172 40.861 42.059 -0.044 0.000 1.006 78 L HN 0.383 nan 8.230 nan 0.000 0.454 79 L N 0.619 121.793 121.223 -0.081 0.000 2.151 79 L HA -0.293 4.047 4.340 0.000 0.000 0.215 79 L C 2.191 179.022 176.870 -0.065 0.000 1.084 79 L CA 1.938 56.726 54.840 -0.086 0.000 0.764 79 L CB -0.378 41.608 42.059 -0.121 0.000 0.891 79 L HN 0.490 nan 8.230 nan 0.000 0.435 80 D N -1.744 118.625 120.400 -0.053 0.000 2.323 80 D HA -0.143 4.497 4.640 0.000 0.000 0.209 80 D C 0.645 176.925 176.300 -0.032 0.000 0.973 80 D CA 0.388 54.363 54.000 -0.040 0.000 0.874 80 D CB -0.048 40.732 40.800 -0.032 0.000 0.930 80 D HN 0.212 nan 8.370 nan 0.000 0.521 81 D N 1.145 121.526 120.400 -0.031 0.000 2.514 81 D HA 0.068 4.708 4.640 0.000 0.000 0.267 81 D C 1.068 177.352 176.300 -0.026 0.000 1.165 81 D CA -0.352 53.634 54.000 -0.024 0.000 0.958 81 D CB 1.083 41.871 40.800 -0.019 0.000 0.992 81 D HN -0.005 nan 8.370 nan 0.000 0.506 82 E N 2.654 122.838 120.200 -0.027 0.000 2.095 82 E HA -0.202 4.148 4.350 0.000 0.000 0.212 82 E C -0.904 175.683 176.600 -0.021 0.000 1.044 82 E CA 2.186 58.570 56.400 -0.027 0.000 0.857 82 E CB -0.302 29.382 29.700 -0.026 0.000 0.764 82 E HN 0.344 nan 8.360 nan 0.000 0.462 83 P HA -0.191 nan 4.420 nan 0.000 0.213 83 P C 1.548 178.841 177.300 -0.010 0.000 1.170 83 P CA 1.810 64.902 63.100 -0.012 0.000 0.902 83 P CB -0.160 31.534 31.700 -0.010 0.000 0.789 84 V N 0.157 120.064 119.914 -0.012 0.000 2.490 84 V HA -0.201 3.919 4.120 0.000 0.000 0.250 84 V C 2.781 178.867 176.094 -0.013 0.000 1.061 84 V CA 1.511 63.805 62.300 -0.011 0.000 1.064 84 V CB -1.482 30.334 31.823 -0.013 0.000 0.670 84 V HN 0.012 nan 8.190 nan 0.000 0.461 85 L N 1.439 122.651 121.223 -0.019 0.000 1.989 85 L HA -0.199 4.141 4.340 0.000 0.000 0.211 85 L C 2.003 178.866 176.870 -0.013 0.000 1.071 85 L CA 2.331 57.157 54.840 -0.023 0.000 0.749 85 L CB -1.131 40.907 42.059 -0.034 0.000 0.890 85 L HN 0.346 nan 8.230 nan 0.000 0.431 86 N N -1.408 117.286 118.700 -0.011 0.000 2.244 86 N HA -0.146 4.594 4.740 0.000 0.000 0.183 86 N C 1.559 177.076 175.510 0.012 0.000 1.016 86 N CA 1.612 54.660 53.050 -0.004 0.000 0.866 86 N CB -0.288 38.193 38.487 -0.009 0.000 0.980 86 N HN 0.404 nan 8.380 nan 0.000 0.430 87 T N 0.244 114.805 114.554 0.013 0.000 2.746 87 T HA -0.145 4.205 4.350 0.000 0.000 0.267 87 T C 1.784 176.514 174.700 0.050 0.000 1.039 87 T CA 1.008 63.124 62.100 0.026 0.000 1.142 87 T CB -0.141 68.736 68.868 0.015 0.000 0.866 87 T HN 0.170 nan 8.240 nan 0.000 0.444 88 Q N 0.620 120.440 119.800 0.033 0.000 2.049 88 Q HA 0.089 4.429 4.340 0.000 0.000 0.198 88 Q C 2.449 178.504 176.000 0.091 0.000 0.971 88 Q CA 1.191 57.023 55.803 0.048 0.000 0.833 88 Q CB -0.639 28.103 28.738 0.007 0.000 0.896 88 Q HN 0.496 nan 8.270 nan 0.000 0.434 89 L N 0.236 121.489 121.223 0.051 0.000 2.081 89 L HA -0.246 4.094 4.340 0.000 0.000 0.212 89 L C 2.446 179.358 176.870 0.071 0.000 1.080 89 L CA 1.343 56.212 54.840 0.049 0.000 0.754 89 L CB -0.641 41.424 42.059 0.012 0.000 0.893 89 L HN 0.145 nan 8.230 nan 0.000 0.433 90 A N -0.625 122.236 122.820 0.069 0.000 1.877 90 A HA -0.315 4.005 4.320 0.000 0.000 0.216 90 A C 2.108 179.751 177.584 0.098 0.000 1.186 90 A CA 2.034 54.112 52.037 0.067 0.000 0.620 90 A CB -0.906 18.128 19.000 0.057 0.000 0.822 90 A HN 0.540 nan 8.150 nan 0.000 0.443 91 H N -0.300 118.794 119.070 0.040 0.000 2.319 91 H HA -0.076 4.480 4.556 0.000 0.000 0.299 91 H C 1.813 177.190 175.328 0.082 0.000 1.092 91 H CA 2.088 58.166 56.048 0.050 0.000 1.302 91 H CB -0.244 29.542 29.762 0.040 0.000 1.373 91 H HN 0.363 nan 8.280 nan 0.000 0.497 92 L N -0.361 120.992 121.223 0.217 0.000 2.083 92 L HA -0.185 4.155 4.340 0.000 0.000 0.209 92 L C 2.839 179.858 176.870 0.248 0.000 1.083 92 L CA 0.927 55.907 54.840 0.233 0.000 0.752 92 L CB -0.635 41.551 42.059 0.211 0.000 0.899 92 L HN 0.482 nan 8.230 nan 0.000 0.433 93 A N 0.284 123.190 122.820 0.143 0.000 1.883 93 A HA -0.262 4.058 4.320 0.000 0.000 0.217 93 A C 2.277 179.933 177.584 0.119 0.000 1.186 93 A CA 1.963 54.073 52.037 0.121 0.000 0.624 93 A CB -0.421 18.612 19.000 0.055 0.000 0.822 93 A HN 0.337 nan 8.150 nan 0.000 0.444 94 K N -0.443 119.978 120.400 0.035 0.000 2.209 94 K HA -0.159 4.161 4.320 0.000 0.000 0.204 94 K C 2.121 178.703 176.600 -0.030 0.000 1.048 94 K CA 1.486 57.762 56.287 -0.018 0.000 0.940 94 K CB -0.171 32.278 32.500 -0.086 0.000 0.729 94 K HN 0.625 nan 8.250 nan 0.000 0.451 95 Q N -0.611 119.171 119.800 -0.029 0.000 2.369 95 Q HA -0.120 4.220 4.340 0.000 0.000 0.206 95 Q C 1.027 176.948 176.000 -0.132 0.000 0.963 95 Q CA 1.088 56.842 55.803 -0.083 0.000 0.894 95 Q CB 0.091 28.783 28.738 -0.076 0.000 0.965 95 Q HN 0.516 nan 8.270 nan 0.000 0.475 96 H N -0.748 118.340 119.070 0.031 0.000 2.729 96 H HA 0.079 4.635 4.556 0.000 0.000 0.263 96 H C 1.329 176.685 175.328 0.046 0.000 0.961 96 H CA 0.148 56.232 56.048 0.060 0.000 1.217 96 H CB 0.403 30.247 29.762 0.136 0.000 1.447 96 H HN 0.180 nan 8.280 nan 0.000 0.496 97 E N 0.362 120.645 120.200 0.138 0.000 2.485 97 E HA -0.362 3.988 4.350 0.000 0.000 0.251 97 E C 1.462 178.098 176.600 0.060 0.000 1.042 97 E CA 3.107 59.554 56.400 0.078 0.000 1.158 97 E CB -0.145 29.575 29.700 0.034 0.000 1.065 97 E HN 0.418 nan 8.360 nan 0.000 0.502 98 T N 0.591 115.163 114.554 0.030 0.000 2.595 98 T HA -0.146 4.204 4.350 0.000 0.000 0.264 98 T C 0.407 175.122 174.700 0.025 0.000 1.058 98 T CA 1.307 63.417 62.100 0.016 0.000 1.166 98 T CB -0.317 68.547 68.868 -0.007 0.000 0.863 98 T HN 0.219 nan 8.240 nan 0.000 0.415 99 R N 1.321 121.831 120.500 0.016 0.000 2.505 99 R HA 0.112 4.452 4.340 0.000 0.000 0.274 99 R C 1.002 177.343 176.300 0.068 0.000 0.955 99 R CA 0.263 56.372 56.100 0.015 0.000 1.109 99 R CB 0.022 30.317 30.300 -0.008 0.000 0.890 99 R HN 0.376 nan 8.270 nan 0.000 0.415 100 G N 2.421 111.258 108.800 0.061 0.000 3.541 100 G HA2 0.264 4.224 3.960 0.000 0.000 0.253 100 G HA3 0.264 4.224 3.960 0.000 0.000 0.253 100 G C 0.126 175.121 174.900 0.159 0.000 1.017 100 G CA -0.559 44.596 45.100 0.090 0.000 1.832 100 G HN 0.454 nan 8.290 nan 0.000 0.649 101 V N -0.828 119.220 119.914 0.224 0.000 2.415 101 V HA 0.309 4.429 4.120 0.000 0.000 0.267 101 V C 0.057 176.320 176.094 0.281 0.000 1.042 101 V CA -1.153 61.357 62.300 0.350 0.000 1.000 101 V CB 0.540 32.583 31.823 0.366 0.000 1.015 101 V HN 0.271 nan 8.190 nan 0.000 0.478 102 E N 3.657 123.882 120.200 0.042 0.000 2.345 102 E HA 0.451 4.802 4.350 0.000 0.000 0.259 102 E C 1.328 178.002 176.600 0.124 0.000 1.117 102 E CA 0.195 56.553 56.400 -0.070 0.000 0.913 102 E CB 1.627 31.109 29.700 -0.364 0.000 1.057 102 E HN 0.733 nan 8.360 nan 0.000 0.432 103 A N 1.631 124.491 122.820 0.068 0.000 1.883 103 A HA -0.191 4.129 4.320 0.000 0.000 0.217 103 A C 2.098 179.778 177.584 0.160 0.000 1.186 103 A CA 2.288 54.383 52.037 0.097 0.000 0.624 103 A CB -0.754 18.251 19.000 0.008 0.000 0.822 103 A HN 0.639 nan 8.150 nan 0.000 0.444 104 A N -1.042 121.825 122.820 0.077 0.000 2.024 104 A HA -0.213 4.107 4.320 0.000 0.000 0.220 104 A C 1.870 179.582 177.584 0.212 0.000 1.164 104 A CA 1.726 53.822 52.037 0.097 0.000 0.643 104 A CB -1.006 18.019 19.000 0.041 0.000 0.806 104 A HN 0.800 nan 8.150 nan 0.000 0.451 105 H N -2.928 116.240 119.070 0.163 0.000 2.357 105 H HA -0.151 4.405 4.556 0.000 0.000 0.301 105 H C 1.882 177.270 175.328 0.100 0.000 1.082 105 H CA 1.642 57.768 56.048 0.130 0.000 1.342 105 H CB -0.106 29.723 29.762 0.112 0.000 1.389 105 H HN 0.642 nan 8.280 nan 0.000 0.511 106 Y N 1.103 121.522 120.300 0.198 0.000 2.242 106 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 106 Y C 2.147 178.096 175.900 0.082 0.000 1.137 106 Y CA 0.938 59.106 58.100 0.113 0.000 1.181 106 Y CB -0.126 38.374 38.460 0.066 0.000 0.989 106 Y HN 0.212 nan 8.280 nan 0.000 0.527 107 D N -0.704 119.841 120.400 0.240 0.000 2.104 107 D HA -0.159 4.481 4.640 0.000 0.000 0.194 107 D C 2.116 178.486 176.300 0.116 0.000 0.994 107 D CA 2.012 56.099 54.000 0.144 0.000 0.830 107 D CB -0.661 40.195 40.800 0.093 0.000 0.959 107 D HN 0.268 nan 8.370 nan 0.000 0.452 108 T N 0.667 115.280 114.554 0.098 0.000 2.595 108 T HA -0.123 4.227 4.350 0.000 0.000 0.264 108 T C 2.288 177.010 174.700 0.035 0.000 1.058 108 T CA 1.160 63.294 62.100 0.057 0.000 1.166 108 T CB -0.652 68.250 68.868 0.057 0.000 0.863 108 T HN -0.050 nan 8.240 nan 0.000 0.415 109 V N 2.196 122.088 119.914 -0.036 0.000 2.282 109 V HA -0.284 3.836 4.120 0.000 0.000 0.249 109 V C 2.339 178.379 176.094 -0.090 0.000 1.057 109 V CA 1.840 64.030 62.300 -0.184 0.000 1.032 109 V CB -0.837 30.871 31.823 -0.191 0.000 0.645 109 V HN 0.545 nan 8.190 nan 0.000 0.447 110 N N -0.905 117.820 118.700 0.041 0.000 2.043 110 N HA -0.277 4.463 4.740 0.000 0.000 0.193 110 N C 1.906 177.478 175.510 0.103 0.000 1.037 110 N CA 1.647 54.754 53.050 0.095 0.000 0.851 110 N CB -0.279 38.298 38.487 0.150 0.000 1.027 110 N HN 0.696 nan 8.380 nan 0.000 0.422 111 H N 1.011 120.099 119.070 0.031 0.000 2.289 111 H HA -0.094 4.462 4.556 0.000 0.000 0.296 111 H C 1.925 177.275 175.328 0.037 0.000 1.091 111 H CA 2.226 58.298 56.048 0.041 0.000 1.274 111 H CB -0.562 29.202 29.762 0.004 0.000 1.364 111 H HN 0.252 nan 8.280 nan 0.000 0.490 112 A N 0.364 123.070 122.820 -0.190 0.000 1.873 112 A HA -0.192 4.128 4.320 0.000 0.000 0.218 112 A C 2.847 180.291 177.584 -0.234 0.000 1.193 112 A CA 2.304 54.199 52.037 -0.236 0.000 0.629 112 A CB -1.242 17.621 19.000 -0.228 0.000 0.826 112 A HN 0.374 nan 8.150 nan 0.000 0.447 113 V N -0.153 119.641 119.914 -0.199 0.000 2.332 113 V HA -0.363 3.757 4.120 0.000 0.000 0.248 113 V C 2.674 178.668 176.094 -0.167 0.000 1.055 113 V CA 2.427 64.639 62.300 -0.148 0.000 1.038 113 V CB -0.685 31.114 31.823 -0.040 0.000 0.651 113 V HN 0.592 nan 8.190 nan 0.000 0.450 114 M N -1.763 117.736 119.600 -0.169 0.000 2.117 114 M HA -0.196 4.284 4.480 0.000 0.000 0.262 114 M C 2.340 178.370 176.300 -0.449 0.000 1.065 114 M CA 1.698 56.838 55.300 -0.266 0.000 1.114 114 M CB -0.397 32.241 32.600 0.064 0.000 1.361 114 M HN 0.260 nan 8.290 nan 0.000 0.408 115 M N 0.052 119.437 119.600 -0.358 0.000 2.080 115 M HA -0.127 4.353 4.480 0.000 0.000 0.260 115 M C 2.395 178.471 176.300 -0.373 0.000 1.068 115 M CA 2.005 57.092 55.300 -0.355 0.000 1.109 115 M CB -2.001 30.367 32.600 -0.387 0.000 1.342 115 M HN 0.414 nan 8.290 nan 0.000 0.405 116 G N -0.259 108.436 108.800 -0.175 0.000 2.459 116 G HA2 -0.143 3.817 3.960 0.000 0.000 0.217 116 G HA3 -0.143 3.817 3.960 0.000 0.000 0.217 116 G C 1.665 176.452 174.900 -0.187 0.000 1.183 116 G CA 1.216 46.168 45.100 -0.247 0.000 0.776 116 G HN 0.358 nan 8.290 nan 0.000 0.552 117 V N 0.721 120.520 119.914 -0.191 0.000 2.287 117 V HA -0.203 3.917 4.120 0.000 0.000 0.248 117 V C 2.595 178.369 176.094 -0.534 0.000 1.053 117 V CA 2.363 64.454 62.300 -0.349 0.000 1.027 117 V CB -0.519 30.942 31.823 -0.603 0.000 0.646 117 V HN 0.582 nan 8.190 nan 0.000 0.447 118 E N 0.375 120.056 120.200 -0.865 0.000 2.058 118 E HA -0.302 4.048 4.350 0.000 0.000 0.194 118 E C 2.208 178.495 176.600 -0.520 0.000 0.997 118 E CA 1.708 57.574 56.400 -0.889 0.000 0.801 118 E CB -0.324 28.701 29.700 -1.125 0.000 0.746 118 E HN 0.710 nan 8.360 nan 0.000 0.450 119 N N -0.367 118.003 118.700 -0.550 0.000 2.091 119 N HA -0.200 4.540 4.740 0.000 0.000 0.193 119 N C 1.832 177.115 175.510 -0.377 0.000 1.021 119 N CA 1.664 54.410 53.050 -0.506 0.000 0.862 119 N CB 0.131 38.090 38.487 -0.879 0.000 1.018 119 N HN 0.057 nan 8.380 nan 0.000 0.429 120 V N 1.879 121.566 119.914 -0.379 0.000 2.331 120 V HA -0.132 3.988 4.120 0.000 0.000 0.242 120 V C 2.173 178.132 176.094 -0.225 0.000 1.034 120 V CA 1.489 63.607 62.300 -0.303 0.000 1.027 120 V CB -0.433 31.159 31.823 -0.385 0.000 0.667 120 V HN 0.464 nan 8.190 nan 0.000 0.457 121 I N -1.168 119.277 120.570 -0.208 0.000 3.419 121 I HA 0.521 4.691 4.170 0.000 0.000 0.286 121 I C 0.926 176.999 176.117 -0.074 0.000 1.268 121 I CA 0.744 61.979 61.300 -0.108 0.000 1.414 121 I CB -0.443 37.539 38.000 -0.030 0.000 1.074 121 I HN 0.356 nan 8.210 nan 0.000 0.457 122 G N 1.762 110.489 108.800 -0.122 0.000 2.719 122 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 122 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 122 G C 0.402 175.282 174.900 -0.034 0.000 1.201 122 G CA -0.090 44.962 45.100 -0.081 0.000 0.768 122 G HN 0.484 nan 8.290 nan 0.000 0.629 123 S N 0.322 116.004 115.700 -0.030 0.000 2.402 123 S HA -0.097 4.373 4.470 0.000 0.000 0.229 123 S C 1.819 176.470 174.600 0.086 0.000 1.021 123 S CA 1.973 60.194 58.200 0.034 0.000 0.974 123 S CB -0.215 62.995 63.200 0.015 0.000 0.800 123 S HN 0.859 nan 8.310 nan 0.000 0.484 124 E N 1.373 121.604 120.200 0.051 0.000 2.048 124 E HA -0.073 4.277 4.350 0.000 0.000 0.202 124 E C 0.896 177.545 176.600 0.081 0.000 1.021 124 E CA 1.348 57.780 56.400 0.053 0.000 0.825 124 E CB -0.510 29.209 29.700 0.033 0.000 0.756 124 E HN 0.444 nan 8.360 nan 0.000 0.454 125 V N 0.556 120.528 119.914 0.097 0.000 2.326 125 V HA 0.475 4.595 4.120 0.000 0.000 0.281 125 V C -1.685 174.549 176.094 0.234 0.000 1.015 125 V CA -0.758 61.617 62.300 0.125 0.000 0.823 125 V CB 0.537 32.415 31.823 0.091 0.000 1.009 125 V HN 0.255 nan 8.190 nan 0.000 0.436 126 F N 6.104 126.091 119.950 0.062 0.000 3.483 126 F HA 0.372 4.899 4.527 0.000 0.000 0.393 126 F C -0.641 175.247 175.800 0.148 0.000 1.240 126 F CA -0.978 57.078 58.000 0.094 0.000 1.320 126 F CB 0.773 39.779 39.000 0.010 0.000 1.965 126 F HN 0.512 nan 8.300 nan 0.000 0.715 127 D N 4.518 124.793 120.400 -0.207 0.000 2.359 127 D HA -0.025 4.615 4.640 0.000 0.000 0.273 127 D C 1.027 177.070 176.300 -0.430 0.000 1.362 127 D CA 0.717 54.581 54.000 -0.226 0.000 1.010 127 D CB 0.995 41.754 40.800 -0.069 0.000 1.090 127 D HN 0.856 nan 8.370 nan 0.000 0.521 128 Q N 2.461 121.955 119.800 -0.511 0.000 2.123 128 Q HA -0.117 4.223 4.340 0.000 0.000 0.199 128 Q C 0.438 176.380 176.000 -0.097 0.000 0.966 128 Q CA 0.723 56.300 55.803 -0.376 0.000 0.845 128 Q CB 0.373 29.020 28.738 -0.150 0.000 0.907 128 Q HN 0.431 nan 8.270 nan 0.000 0.439 129 D N -0.350 120.000 120.400 -0.083 0.000 2.392 129 D HA -0.042 4.598 4.640 0.000 0.000 0.228 129 D C 0.778 177.064 176.300 -0.024 0.000 1.003 129 D CA 0.718 54.696 54.000 -0.037 0.000 0.917 129 D CB 0.436 41.206 40.800 -0.050 0.000 0.890 129 D HN 0.340 nan 8.370 nan 0.000 0.532 130 A N -0.914 121.878 122.820 -0.045 0.000 1.993 130 A HA 0.124 4.444 4.320 0.000 0.000 0.202 130 A C 1.865 179.405 177.584 -0.073 0.000 1.461 130 A CA -0.227 51.760 52.037 -0.082 0.000 0.824 130 A CB -0.762 18.150 19.000 -0.146 0.000 1.024 130 A HN 0.121 nan 8.150 nan 0.000 0.507 131 W N 0.988 122.230 121.300 -0.096 0.000 2.329 131 W HA -0.174 4.486 4.660 0.000 0.000 0.324 131 W C 2.333 178.866 176.519 0.023 0.000 1.222 131 W CA 2.249 59.588 57.345 -0.010 0.000 1.270 131 W CB -0.215 29.269 29.460 0.040 0.000 1.167 131 W HN 0.336 nan 8.180 nan 0.000 0.467 132 K N 0.487 121.054 120.400 0.278 0.000 2.013 132 K HA -0.261 4.059 4.320 0.000 0.000 0.225 132 K C -0.464 176.220 176.600 0.141 0.000 1.056 132 K CA 2.859 59.264 56.287 0.197 0.000 0.971 132 K CB -1.791 30.796 32.500 0.145 0.000 0.731 132 K HN 0.024 nan 8.250 nan 0.000 0.450 133 P HA -0.115 nan 4.420 nan 0.000 0.215 133 P C 1.144 178.460 177.300 0.026 0.000 1.157 133 P CA 1.588 64.731 63.100 0.071 0.000 0.863 133 P CB -0.219 31.532 31.700 0.085 0.000 0.787 134 c N -0.541 118.055 118.600 -0.007 0.000 2.425 134 c HA -0.040 4.530 4.570 0.000 0.000 0.277 134 c C 3.078 177.149 174.090 -0.031 0.000 1.280 134 c CA 0.408 56.699 56.329 -0.062 0.000 1.744 134 c CB -1.969 40.442 42.510 -0.165 0.000 1.989 134 c HN 0.181 nan 8.230 nan 0.000 0.491 135 L N 0.999 122.252 121.223 0.050 0.000 2.093 135 L HA -0.136 4.204 4.340 0.000 0.000 0.208 135 L C 2.394 179.300 176.870 0.060 0.000 1.085 135 L CA 1.257 56.153 54.840 0.094 0.000 0.755 135 L CB -0.598 41.591 42.059 0.217 0.000 0.904 135 L HN 0.430 nan 8.230 nan 0.000 0.435 136 N N -0.348 118.384 118.700 0.055 0.000 2.120 136 N HA -0.153 4.587 4.740 0.000 0.000 0.188 136 N C 1.865 177.367 175.510 -0.013 0.000 1.024 136 N CA 1.293 54.359 53.050 0.026 0.000 0.852 136 N CB -0.382 38.120 38.487 0.025 0.000 1.003 136 N HN 0.120 nan 8.380 nan 0.000 0.424 137 V N 2.062 121.963 119.914 -0.023 0.000 2.324 137 V HA -0.228 3.892 4.120 0.000 0.000 0.250 137 V C 2.268 178.335 176.094 -0.044 0.000 1.060 137 V CA 1.364 63.639 62.300 -0.042 0.000 1.042 137 V CB -0.436 31.357 31.823 -0.051 0.000 0.650 137 V HN 0.255 nan 8.190 nan 0.000 0.450 138 I N -0.722 119.827 120.570 -0.035 0.000 2.233 138 I HA -0.195 3.975 4.170 0.000 0.000 0.243 138 I C 2.608 178.715 176.117 -0.016 0.000 1.093 138 I CA 1.758 63.040 61.300 -0.030 0.000 1.380 138 I CB -0.756 37.224 38.000 -0.034 0.000 1.067 138 I HN 0.267 nan 8.210 nan 0.000 0.413 139 T N 0.782 115.338 114.554 0.004 0.000 2.652 139 T HA -0.195 4.155 4.350 0.000 0.000 0.267 139 T C 1.604 176.186 174.700 -0.195 0.000 1.039 139 T CA 1.915 64.005 62.100 -0.016 0.000 1.153 139 T CB -0.525 68.377 68.868 0.058 0.000 0.863 139 T HN 0.387 nan 8.240 nan 0.000 0.428 140 N N 0.079 118.690 118.700 -0.149 0.000 2.348 140 N HA -0.081 4.659 4.740 0.000 0.000 0.185 140 N C 1.957 177.386 175.510 -0.135 0.000 1.019 140 N CA 0.608 53.560 53.050 -0.163 0.000 0.880 140 N CB -0.118 38.306 38.487 -0.105 0.000 0.965 140 N HN 0.410 nan 8.380 nan 0.000 0.437 141 G N 1.289 110.031 108.800 -0.097 0.000 2.404 141 G HA2 -0.114 3.846 3.960 0.000 0.000 0.213 141 G HA3 -0.114 3.846 3.960 0.000 0.000 0.213 141 G C 1.430 176.293 174.900 -0.062 0.000 1.189 141 G CA 0.165 45.227 45.100 -0.063 0.000 0.796 141 G HN 0.168 nan 8.290 nan 0.000 0.532 142 I N 0.466 120.996 120.570 -0.065 0.000 2.361 142 I HA -0.189 3.981 4.170 0.000 0.000 0.251 142 I C 2.775 178.828 176.117 -0.107 0.000 1.133 142 I CA 1.069 62.344 61.300 -0.041 0.000 1.413 142 I CB -0.229 37.773 38.000 0.005 0.000 1.073 142 I HN 0.163 nan 8.210 nan 0.000 0.424 143 Q N 1.441 121.080 119.800 -0.268 0.000 2.118 143 Q HA -0.103 4.237 4.340 0.000 0.000 0.211 143 Q C 0.984 176.907 176.000 -0.128 0.000 0.998 143 Q CA 1.920 57.530 55.803 -0.322 0.000 0.872 143 Q CB -0.298 28.245 28.738 -0.325 0.000 0.925 143 Q HN 0.621 nan 8.270 nan 0.000 0.414 144 G N 0.000 108.749 108.800 -0.085 0.000 5.446 144 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 144 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 144 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 144 G HN 0.000 nan 8.290 nan 0.000 0.925