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 2bes_1_A DATA FIRST_RESID 3 DATA SEQUENCE GMRVYLGADH AGYELKQRII EHLKQTGHEP IDCGALRYDA DDDYPAFCIA DATA SEQUENCE AATRTVADPG SLGIVLGGSG NGEQIAANKV PGARCALAWS VQTAALAREH DATA SEQUENCE NNAQLIGIGG RMHTVAEALA IVDAFVTTPW SKAQRHQRRI DILAEYERTH DATA SEQUENCE EAPPVPG 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 3 G C 0.000 174.943 174.900 0.072 0.000 0.946 3 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 4 M N 0.894 120.545 119.600 0.085 0.000 2.940 4 M HA 0.446 4.962 4.480 0.061 0.000 0.248 4 M C 1.489 177.837 176.300 0.081 0.000 1.379 4 M CA 0.791 56.183 55.300 0.153 0.000 1.262 4 M CB 0.165 32.795 32.600 0.051 0.000 1.201 4 M HN 0.352 nan 8.290 nan 0.000 0.553 5 R N 0.499 120.994 120.500 -0.008 0.000 2.389 5 R HA 0.446 4.822 4.340 0.061 0.000 0.295 5 R C -1.279 174.923 176.300 -0.163 0.000 1.075 5 R CA -0.146 55.880 56.100 -0.122 0.000 1.005 5 R CB 0.663 30.864 30.300 -0.165 0.000 0.987 5 R HN 0.044 nan 8.270 nan 0.000 0.452 6 V N 5.067 124.841 119.914 -0.233 0.000 2.447 6 V HA 0.203 4.360 4.120 0.061 0.000 0.292 6 V C -1.079 174.913 176.094 -0.170 0.000 1.021 6 V CA -0.941 61.285 62.300 -0.125 0.000 0.850 6 V CB 1.116 32.906 31.823 -0.055 0.000 1.005 6 V HN 0.623 nan 8.190 nan 0.000 0.426 7 Y N 5.262 125.598 120.300 0.060 0.000 2.365 7 Y HA 0.600 5.186 4.550 0.060 0.000 0.340 7 Y C -0.004 175.932 175.900 0.060 0.000 1.016 7 Y CA -0.424 57.712 58.100 0.059 0.000 1.196 7 Y CB 0.966 39.462 38.460 0.060 0.000 1.167 7 Y HN 0.464 nan 8.280 nan 0.000 0.509 8 L N 3.636 124.962 121.223 0.170 0.000 2.313 8 L HA 0.752 5.129 4.340 0.061 0.000 0.283 8 L C 0.464 177.405 176.870 0.119 0.000 1.013 8 L CA -0.274 54.634 54.840 0.113 0.000 0.816 8 L CB 1.753 43.845 42.059 0.055 0.000 1.236 8 L HN 0.761 nan 8.230 nan 0.000 0.419 9 G N 1.689 110.557 108.800 0.115 0.000 2.481 9 G HA2 0.912 4.908 3.960 0.061 0.000 0.315 9 G HA3 0.912 4.908 3.960 0.061 0.000 0.315 9 G C -1.522 173.423 174.900 0.076 0.000 1.231 9 G CA -0.375 44.808 45.100 0.137 0.000 0.968 9 G HN 0.844 nan 8.290 nan 0.000 0.482 10 A N 1.172 123.998 122.820 0.010 0.000 2.590 10 A HA 0.633 4.990 4.320 0.061 0.000 0.294 10 A C -1.002 176.472 177.584 -0.183 0.000 1.046 10 A CA -0.519 51.499 52.037 -0.031 0.000 0.684 10 A CB 1.273 20.259 19.000 -0.023 0.000 1.279 10 A HN 0.934 nan 8.150 nan 0.000 0.415 11 D N -0.062 120.306 120.400 -0.052 0.000 2.539 11 D HA 0.247 4.924 4.640 0.061 0.000 0.276 11 D C 1.373 177.598 176.300 -0.125 0.000 1.206 11 D CA 0.269 54.219 54.000 -0.083 0.000 1.081 11 D CB -0.172 40.631 40.800 0.005 0.000 1.142 11 D HN 0.753 nan 8.370 nan 0.000 0.595 12 H N -1.280 117.767 119.070 -0.038 0.000 2.387 12 H HA -0.057 4.536 4.556 0.062 0.000 0.299 12 H C 1.482 176.916 175.328 0.176 0.000 1.099 12 H CA 1.564 57.574 56.048 -0.064 0.000 1.315 12 H CB -0.582 28.959 29.762 -0.368 0.000 1.380 12 H HN 0.436 nan 8.280 nan 0.000 0.513 13 A N 1.027 123.690 122.820 -0.262 0.000 2.066 13 A HA 0.092 4.449 4.320 0.061 0.000 0.218 13 A C 2.495 180.097 177.584 0.031 0.000 1.157 13 A CA 1.052 53.075 52.037 -0.024 0.000 0.670 13 A CB -0.570 18.345 19.000 -0.142 0.000 0.804 13 A HN 0.603 nan 8.150 nan 0.000 0.453 14 G N -2.846 105.961 108.800 0.012 0.000 3.519 14 G HA2 0.229 4.226 3.960 0.061 0.000 0.269 14 G HA3 0.229 4.226 3.960 0.061 0.000 0.269 14 G C 0.875 175.815 174.900 0.067 0.000 1.028 14 G CA 0.500 45.617 45.100 0.028 0.000 0.809 14 G HN 0.427 nan 8.290 nan 0.000 0.521 15 Y N 1.468 121.783 120.300 0.025 0.000 2.163 15 Y HA -0.060 4.527 4.550 0.061 0.000 0.288 15 Y C 2.429 178.355 175.900 0.044 0.000 1.136 15 Y CA 1.809 59.931 58.100 0.036 0.000 1.147 15 Y CB 0.284 38.820 38.460 0.127 0.000 0.987 15 Y HN 0.169 nan 8.280 nan 0.000 0.509 16 E N 0.097 120.274 120.200 -0.039 0.000 2.106 16 E HA -0.175 4.212 4.350 0.061 0.000 0.192 16 E C 2.159 178.667 176.600 -0.154 0.000 0.984 16 E CA 1.118 57.423 56.400 -0.159 0.000 0.806 16 E CB -0.561 29.137 29.700 -0.004 0.000 0.750 16 E HN 0.479 nan 8.360 nan 0.000 0.458 17 L N 1.637 122.812 121.223 -0.080 0.000 2.156 17 L HA -0.094 4.283 4.340 0.061 0.000 0.208 17 L C 2.254 179.072 176.870 -0.086 0.000 1.095 17 L CA 1.679 56.482 54.840 -0.062 0.000 0.770 17 L CB -0.351 41.696 42.059 -0.020 0.000 0.914 17 L HN -0.053 nan 8.230 nan 0.000 0.439 18 K N -1.302 119.027 120.400 -0.118 0.000 2.097 18 K HA -0.183 4.173 4.320 0.061 0.000 0.205 18 K C 1.937 178.452 176.600 -0.142 0.000 1.050 18 K CA 1.295 57.515 56.287 -0.112 0.000 0.938 18 K CB 0.009 32.446 32.500 -0.105 0.000 0.718 18 K HN 0.335 nan 8.250 nan 0.000 0.442 19 Q N 0.498 120.149 119.800 -0.248 0.000 2.167 19 Q HA -0.096 4.281 4.340 0.061 0.000 0.202 19 Q C 2.052 177.988 176.000 -0.107 0.000 0.970 19 Q CA 1.324 57.000 55.803 -0.211 0.000 0.855 19 Q CB -0.121 28.425 28.738 -0.319 0.000 0.911 19 Q HN 0.337 nan 8.270 nan 0.000 0.438 20 R N -0.056 120.388 120.500 -0.094 0.000 2.115 20 R HA 0.073 4.449 4.340 0.061 0.000 0.226 20 R C 2.278 178.578 176.300 0.000 0.000 1.100 20 R CA 0.676 56.750 56.100 -0.043 0.000 0.980 20 R CB -0.101 30.169 30.300 -0.050 0.000 0.875 20 R HN 0.200 nan 8.270 nan 0.000 0.445 21 I N 0.149 120.714 120.570 -0.008 0.000 2.439 21 I HA -0.214 3.992 4.170 0.061 0.000 0.251 21 I C 1.913 178.065 176.117 0.058 0.000 1.139 21 I CA 1.060 62.384 61.300 0.040 0.000 1.438 21 I CB -0.041 37.965 38.000 0.010 0.000 1.085 21 I HN 0.120 nan 8.210 nan 0.000 0.427 22 I N 0.582 121.160 120.570 0.013 0.000 2.226 22 I HA -0.274 3.932 4.170 0.061 0.000 0.245 22 I C 2.584 178.714 176.117 0.021 0.000 1.100 22 I CA 1.290 62.595 61.300 0.009 0.000 1.374 22 I CB -0.170 37.821 38.000 -0.015 0.000 1.057 22 I HN 0.195 nan 8.210 nan 0.000 0.413 23 E N 0.453 120.668 120.200 0.026 0.000 2.072 23 E HA -0.299 4.087 4.350 0.061 0.000 0.191 23 E C 2.098 178.735 176.600 0.062 0.000 0.985 23 E CA 1.574 57.994 56.400 0.033 0.000 0.801 23 E CB -0.223 29.493 29.700 0.025 0.000 0.750 23 E HN 0.521 nan 8.360 nan 0.000 0.452 24 H N -0.426 118.643 119.070 -0.002 0.000 2.423 24 H HA 0.047 4.639 4.556 0.060 0.000 0.297 24 H C 1.784 177.135 175.328 0.038 0.000 1.075 24 H CA 1.695 57.749 56.048 0.011 0.000 1.342 24 H CB -0.104 29.660 29.762 0.003 0.000 1.395 24 H HN 0.208 nan 8.280 nan 0.000 0.530 25 L N -0.198 121.017 121.223 -0.013 0.000 2.179 25 L HA -0.061 4.315 4.340 0.061 0.000 0.208 25 L C 2.332 179.214 176.870 0.020 0.000 1.096 25 L CA 1.006 55.844 54.840 -0.003 0.000 0.779 25 L CB -0.142 41.931 42.059 0.023 0.000 0.922 25 L HN 0.213 nan 8.230 nan 0.000 0.443 26 K N -0.315 120.080 120.400 -0.007 0.000 2.103 26 K HA -0.155 4.202 4.320 0.061 0.000 0.204 26 K C 2.043 178.615 176.600 -0.047 0.000 1.052 26 K CA 1.060 57.337 56.287 -0.017 0.000 0.945 26 K CB -0.001 32.493 32.500 -0.011 0.000 0.722 26 K HN 0.339 nan 8.250 nan 0.000 0.443 27 Q N -0.222 119.536 119.800 -0.069 0.000 2.378 27 Q HA -0.054 4.322 4.340 0.061 0.000 0.205 27 Q C 1.108 177.036 176.000 -0.119 0.000 0.954 27 Q CA 1.378 57.133 55.803 -0.081 0.000 0.901 27 Q CB 0.363 29.064 28.738 -0.061 0.000 0.981 27 Q HN 0.348 nan 8.270 nan 0.000 0.483 28 T N -4.242 110.220 114.554 -0.155 0.000 3.176 28 T HA 0.398 4.785 4.350 0.061 0.000 0.263 28 T C 1.028 175.586 174.700 -0.238 0.000 1.021 28 T CA 0.173 62.181 62.100 -0.153 0.000 0.905 28 T CB 0.809 69.589 68.868 -0.146 0.000 1.057 28 T HN 0.303 nan 8.240 nan 0.000 0.558 29 G N 1.073 109.746 108.800 -0.211 0.000 2.132 29 G HA2 -0.197 3.799 3.960 0.061 0.000 0.228 29 G HA3 -0.197 3.799 3.960 0.061 0.000 0.228 29 G C -0.247 174.435 174.900 -0.365 0.000 1.000 29 G CA -0.083 44.855 45.100 -0.270 0.000 0.693 29 G HN 0.761 nan 8.290 nan 0.000 0.515 30 H N -0.514 118.511 119.070 -0.074 0.000 2.595 30 H HA 0.666 5.259 4.556 0.060 0.000 0.346 30 H C 0.002 175.290 175.328 -0.067 0.000 1.181 30 H CA -0.550 55.457 56.048 -0.068 0.000 1.242 30 H CB 1.467 31.189 29.762 -0.067 0.000 1.652 30 H HN 0.151 nan 8.280 nan 0.000 0.548 31 E N 3.076 123.315 120.200 0.065 0.000 2.267 31 E HA 0.199 4.586 4.350 0.061 0.000 0.241 31 E C -2.637 173.930 176.600 -0.056 0.000 0.950 31 E CA -2.206 54.187 56.400 -0.012 0.000 0.776 31 E CB 0.556 30.233 29.700 -0.038 0.000 1.207 31 E HN 0.388 nan 8.360 nan 0.000 0.436 32 P HA 0.173 nan 4.420 nan 0.000 0.275 32 P C -0.440 176.811 177.300 -0.082 0.000 1.227 32 P CA 0.015 63.076 63.100 -0.064 0.000 0.781 32 P CB 1.073 32.761 31.700 -0.021 0.000 0.906 33 I N 2.369 122.868 120.570 -0.119 0.000 2.410 33 I HA 0.208 4.414 4.170 0.061 0.000 0.286 33 I C 0.162 176.302 176.117 0.038 0.000 1.009 33 I CA -0.590 60.669 61.300 -0.070 0.000 1.111 33 I CB 1.671 39.555 38.000 -0.194 0.000 1.262 33 I HN 0.150 nan 8.210 nan 0.000 0.443 34 D N 5.450 125.887 120.400 0.061 0.000 2.352 34 D HA 0.167 4.844 4.640 0.061 0.000 0.245 34 D C 0.583 176.962 176.300 0.131 0.000 1.224 34 D CA -0.188 53.863 54.000 0.085 0.000 0.879 34 D CB 1.138 41.977 40.800 0.065 0.000 1.057 34 D HN 0.560 nan 8.370 nan 0.000 0.491 35 C N 2.955 122.355 119.300 0.166 0.000 2.539 35 C HA 0.491 4.987 4.460 0.061 0.000 0.268 35 C C 1.265 176.403 174.990 0.247 0.000 1.395 35 C CA 0.375 59.516 59.018 0.204 0.000 1.757 35 C CB -1.300 26.574 27.740 0.223 0.000 1.851 35 C HN 0.830 nan 8.230 nan 0.000 0.545 36 G N -0.294 108.602 108.800 0.160 0.000 2.459 36 G HA2 0.410 4.406 3.960 0.061 0.000 0.685 36 G HA3 0.410 4.406 3.960 0.061 0.000 0.685 36 G C -0.740 173.919 174.900 -0.401 0.000 1.303 36 G CA -0.475 44.653 45.100 0.045 0.000 0.907 36 G HN 0.687 nan 8.290 nan 0.000 0.632 37 A N -0.192 122.122 122.820 -0.844 0.000 2.388 37 A HA 0.698 5.055 4.320 0.061 0.000 0.257 37 A C 1.523 179.079 177.584 -0.047 0.000 1.095 37 A CA 0.070 51.771 52.037 -0.560 0.000 0.791 37 A CB 0.430 19.032 19.000 -0.663 0.000 1.029 37 A HN 1.284 nan 8.150 nan 0.000 0.489 38 L N 1.185 122.427 121.223 0.033 0.000 2.341 38 L HA 0.090 4.467 4.340 0.061 0.000 0.214 38 L C 1.482 178.435 176.870 0.140 0.000 1.115 38 L CA 0.739 55.657 54.840 0.129 0.000 0.820 38 L CB -0.448 41.671 42.059 0.099 0.000 0.944 38 L HN 0.878 nan 8.230 nan 0.000 0.452 39 R N -1.529 118.926 120.500 -0.074 0.000 2.888 39 R HA 0.236 4.612 4.340 0.061 0.000 0.264 39 R C -1.258 174.604 176.300 -0.730 0.000 1.045 39 R CA -0.797 55.147 56.100 -0.260 0.000 0.962 39 R CB 0.846 31.090 30.300 -0.093 0.000 1.210 39 R HN -0.191 nan 8.270 nan 0.000 0.479 40 Y N 1.623 121.384 120.300 -0.898 0.000 2.436 40 Y HA 0.205 4.791 4.550 0.060 0.000 0.336 40 Y C -0.967 174.757 175.900 -0.293 0.000 1.049 40 Y CA 0.248 57.922 58.100 -0.710 0.000 1.294 40 Y CB 0.824 39.043 38.460 -0.401 0.000 1.179 40 Y HN 0.662 nan 8.280 nan 0.000 0.520 41 D N 4.983 124.952 120.400 -0.719 0.000 2.473 41 D HA 0.326 5.003 4.640 0.061 0.000 0.253 41 D C 0.345 176.234 176.300 -0.686 0.000 1.233 41 D CA -0.027 53.671 54.000 -0.503 0.000 0.908 41 D CB 1.618 42.285 40.800 -0.222 0.000 1.170 41 D HN 0.714 nan 8.370 nan 0.000 0.558 42 A N 3.414 125.790 122.820 -0.739 0.000 2.076 42 A HA -0.127 4.230 4.320 0.061 0.000 0.220 42 A C 1.160 178.240 177.584 -0.841 0.000 1.160 42 A CA 1.248 52.817 52.037 -0.779 0.000 0.653 42 A CB 0.074 18.888 19.000 -0.309 0.000 0.801 42 A HN 0.544 nan 8.150 nan 0.000 0.455 43 D N -0.032 120.109 120.400 -0.433 0.000 2.398 43 D HA 0.047 4.723 4.640 0.061 0.000 0.210 43 D C -0.207 176.055 176.300 -0.063 0.000 1.094 43 D CA 0.105 53.963 54.000 -0.236 0.000 0.839 43 D CB -0.117 40.605 40.800 -0.130 0.000 0.963 43 D HN 0.636 nan 8.370 nan 0.000 0.506 44 D N 1.037 121.445 120.400 0.013 0.000 2.382 44 D HA 0.009 4.686 4.640 0.061 0.000 0.240 44 D C -0.077 176.385 176.300 0.270 0.000 1.146 44 D CA 0.097 54.199 54.000 0.170 0.000 0.897 44 D CB 0.905 41.844 40.800 0.232 0.000 1.197 44 D HN -0.213 nan 8.370 nan 0.000 0.432 45 D N 0.481 120.987 120.400 0.176 0.000 2.193 45 D HA 0.072 4.749 4.640 0.061 0.000 0.244 45 D C 0.698 177.056 176.300 0.096 0.000 1.064 45 D CA -0.487 53.545 54.000 0.055 0.000 0.845 45 D CB 0.836 41.566 40.800 -0.116 0.000 1.148 45 D HN 0.589 nan 8.370 nan 0.000 0.464 46 Y N 1.155 121.544 120.300 0.148 0.000 2.242 46 Y HA 0.080 4.667 4.550 0.062 0.000 0.291 46 Y C -1.120 174.847 175.900 0.112 0.000 1.137 46 Y CA 0.442 58.660 58.100 0.197 0.000 1.181 46 Y CB -2.023 36.493 38.460 0.094 0.000 0.989 46 Y HN 0.241 nan 8.280 nan 0.000 0.527 47 P HA -0.249 nan 4.420 nan 0.000 0.216 47 P C 1.716 178.967 177.300 -0.082 0.000 1.154 47 P CA 2.825 65.847 63.100 -0.130 0.000 0.865 47 P CB -0.179 31.346 31.700 -0.292 0.000 0.789 48 A N -1.548 121.129 122.820 -0.238 0.000 1.898 48 A HA -0.151 4.206 4.320 0.061 0.000 0.216 48 A C 1.980 179.420 177.584 -0.241 0.000 1.181 48 A CA 1.352 53.204 52.037 -0.308 0.000 0.620 48 A CB -1.753 16.947 19.000 -0.500 0.000 0.819 48 A HN 0.139 nan 8.150 nan 0.000 0.442 49 F N -0.573 119.401 119.950 0.040 0.000 2.234 49 F HA -0.170 4.394 4.527 0.060 0.000 0.299 49 F C 2.509 178.348 175.800 0.066 0.000 1.087 49 F CA 0.890 58.925 58.000 0.059 0.000 1.340 49 F CB -0.527 38.519 39.000 0.078 0.000 1.031 49 F HN 0.235 nan 8.300 nan 0.000 0.500 50 C N -0.034 119.409 119.300 0.239 0.000 2.492 50 C HA 0.023 4.519 4.460 0.061 0.000 0.279 50 C C 2.679 177.728 174.990 0.099 0.000 1.335 50 C CA 0.109 59.230 59.018 0.171 0.000 1.734 50 C CB -0.912 26.944 27.740 0.192 0.000 2.027 50 C HN 0.416 nan 8.230 nan 0.000 0.496 51 I N 1.703 122.311 120.570 0.063 0.000 2.394 51 I HA -0.156 4.050 4.170 0.061 0.000 0.251 51 I C 2.686 178.807 176.117 0.006 0.000 1.136 51 I CA 1.452 62.764 61.300 0.021 0.000 1.425 51 I CB -0.344 37.651 38.000 -0.008 0.000 1.079 51 I HN 0.274 nan 8.210 nan 0.000 0.425 52 A N 0.544 123.376 122.820 0.020 0.000 1.929 52 A HA -0.026 4.331 4.320 0.061 0.000 0.216 52 A C 2.518 180.103 177.584 0.002 0.000 1.176 52 A CA 1.483 53.528 52.037 0.013 0.000 0.628 52 A CB -0.670 18.359 19.000 0.049 0.000 0.816 52 A HN 0.385 nan 8.150 nan 0.000 0.444 53 A N -0.197 122.657 122.820 0.056 0.000 1.930 53 A HA 0.254 4.610 4.320 0.061 0.000 0.217 53 A C 2.430 180.008 177.584 -0.010 0.000 1.175 53 A CA 1.806 53.880 52.037 0.061 0.000 0.627 53 A CB -0.803 18.277 19.000 0.134 0.000 0.815 53 A HN 0.935 nan 8.150 nan 0.000 0.443 54 A N -1.156 121.666 122.820 0.003 0.000 1.929 54 A HA 0.004 4.361 4.320 0.061 0.000 0.216 54 A C 2.268 179.819 177.584 -0.056 0.000 1.176 54 A CA 2.046 54.078 52.037 -0.008 0.000 0.628 54 A CB -1.037 17.972 19.000 0.015 0.000 0.816 54 A HN 0.395 nan 8.150 nan 0.000 0.444 55 T N -0.151 114.360 114.554 -0.071 0.000 2.737 55 T HA -0.119 4.268 4.350 0.061 0.000 0.265 55 T C 2.066 176.668 174.700 -0.163 0.000 1.038 55 T CA 1.610 63.657 62.100 -0.090 0.000 1.144 55 T CB -0.210 68.616 68.868 -0.070 0.000 0.866 55 T HN 0.505 nan 8.240 nan 0.000 0.434 56 R N 0.452 120.783 120.500 -0.281 0.000 2.115 56 R HA -0.002 4.375 4.340 0.061 0.000 0.230 56 R C 2.667 178.556 176.300 -0.686 0.000 1.111 56 R CA 1.328 57.102 56.100 -0.543 0.000 0.976 56 R CB -0.427 29.375 30.300 -0.830 0.000 0.870 56 R HN 0.288 nan 8.270 nan 0.000 0.445 57 T N 0.405 114.679 114.554 -0.466 0.000 2.812 57 T HA -0.061 4.326 4.350 0.061 0.000 0.264 57 T C 1.927 176.599 174.700 -0.047 0.000 1.042 57 T CA 1.085 63.104 62.100 -0.134 0.000 1.140 57 T CB -0.031 68.867 68.868 0.049 0.000 0.870 57 T HN -0.014 nan 8.240 nan 0.000 0.445 58 V N 1.580 121.455 119.914 -0.065 0.000 2.515 58 V HA -0.023 4.134 4.120 0.061 0.000 0.250 58 V C 2.631 178.703 176.094 -0.037 0.000 1.058 58 V CA 1.460 63.737 62.300 -0.037 0.000 1.064 58 V CB -0.877 30.924 31.823 -0.035 0.000 0.675 58 V HN 0.502 nan 8.190 nan 0.000 0.461 59 A N -0.772 122.009 122.820 -0.065 0.000 2.238 59 A HA 0.024 4.380 4.320 0.061 0.000 0.208 59 A C 0.872 178.446 177.584 -0.016 0.000 1.177 59 A CA 0.605 52.614 52.037 -0.046 0.000 0.804 59 A CB -0.180 18.781 19.000 -0.065 0.000 0.823 59 A HN 0.473 nan 8.150 nan 0.000 0.482 60 D N 0.226 120.629 120.400 0.005 0.000 2.408 60 D HA 0.387 5.063 4.640 0.061 0.000 0.261 60 D C -3.100 173.247 176.300 0.078 0.000 1.190 60 D CA -2.262 51.783 54.000 0.074 0.000 0.910 60 D CB 1.224 42.136 40.800 0.188 0.000 1.097 60 D HN -0.058 nan 8.370 nan 0.000 0.522 61 P HA 0.252 nan 4.420 nan 0.000 0.264 61 P C 0.916 178.247 177.300 0.052 0.000 1.193 61 P CA 0.424 63.549 63.100 0.043 0.000 0.763 61 P CB 0.975 32.695 31.700 0.034 0.000 0.810 62 G N 1.909 110.735 108.800 0.044 0.000 2.217 62 G HA2 -0.241 3.756 3.960 0.061 0.000 0.246 62 G HA3 -0.241 3.756 3.960 0.061 0.000 0.246 62 G C 0.414 175.339 174.900 0.042 0.000 0.990 62 G CA 0.268 45.392 45.100 0.040 0.000 0.627 62 G HN 0.815 nan 8.290 nan 0.000 0.522 63 S N 0.066 115.813 115.700 0.079 0.000 2.632 63 S HA 0.843 5.350 4.470 0.061 0.000 0.267 63 S C 0.307 174.964 174.600 0.096 0.000 1.276 63 S CA -0.349 57.917 58.200 0.111 0.000 0.998 63 S CB 1.993 65.355 63.200 0.269 0.000 0.953 63 S HN 0.726 nan 8.310 nan 0.000 0.547 64 L N 0.193 121.475 121.223 0.098 0.000 2.211 64 L HA 0.904 5.281 4.340 0.061 0.000 0.259 64 L C 0.489 177.518 176.870 0.266 0.000 1.031 64 L CA -0.957 53.963 54.840 0.133 0.000 0.877 64 L CB 2.012 44.042 42.059 -0.049 0.000 1.457 64 L HN 0.951 nan 8.230 nan 0.000 0.466 65 G N 0.112 109.123 108.800 0.352 0.000 2.720 65 G HA2 0.721 4.718 3.960 0.061 0.000 0.295 65 G HA3 0.721 4.718 3.960 0.061 0.000 0.295 65 G C -1.769 173.246 174.900 0.192 0.000 1.437 65 G CA -0.352 44.915 45.100 0.278 0.000 0.886 65 G HN 0.361 nan 8.290 nan 0.000 0.509 66 I N 1.100 121.732 120.570 0.104 0.000 2.512 66 I HA 0.391 4.597 4.170 0.061 0.000 0.287 66 I C -0.202 175.923 176.117 0.012 0.000 1.069 66 I CA -1.227 60.065 61.300 -0.013 0.000 1.056 66 I CB 2.200 40.187 38.000 -0.021 0.000 1.229 66 I HN 0.429 nan 8.210 nan 0.000 0.429 67 V N 5.021 124.927 119.914 -0.013 0.000 2.435 67 V HA 0.641 4.797 4.120 0.061 0.000 0.290 67 V C -0.654 175.432 176.094 -0.014 0.000 1.030 67 V CA -0.584 61.725 62.300 0.015 0.000 0.881 67 V CB 1.810 33.655 31.823 0.037 0.000 0.983 67 V HN 0.427 nan 8.190 nan 0.000 0.445 68 L N 4.465 125.686 121.223 -0.004 0.000 2.362 68 L HA 1.024 5.401 4.340 0.061 0.000 0.271 68 L C 0.546 177.394 176.870 -0.037 0.000 1.002 68 L CA 0.271 55.098 54.840 -0.021 0.000 0.818 68 L CB 1.248 43.298 42.059 -0.015 0.000 1.298 68 L HN 1.078 nan 8.230 nan 0.000 0.420 69 G N 0.233 108.996 108.800 -0.062 0.000 2.815 69 G HA2 0.484 4.481 3.960 0.061 0.000 0.305 69 G HA3 0.484 4.481 3.960 0.061 0.000 0.305 69 G C 0.432 175.280 174.900 -0.086 0.000 1.277 69 G CA 0.152 45.188 45.100 -0.107 0.000 0.795 69 G HN 0.655 nan 8.290 nan 0.000 0.528 70 G N -0.176 108.561 108.800 -0.104 0.000 2.414 70 G HA2 0.068 4.065 3.960 0.061 0.000 0.215 70 G HA3 0.068 4.065 3.960 0.061 0.000 0.215 70 G C 1.829 176.685 174.900 -0.074 0.000 1.188 70 G CA 2.542 47.602 45.100 -0.067 0.000 0.783 70 G HN 1.457 nan 8.290 nan 0.000 0.537 71 S N -1.542 114.100 115.700 -0.095 0.000 2.505 71 S HA 0.391 4.897 4.470 0.061 0.000 0.216 71 S C 1.845 176.400 174.600 -0.075 0.000 1.018 71 S CA 1.050 59.196 58.200 -0.090 0.000 0.911 71 S CB 0.432 63.574 63.200 -0.096 0.000 0.818 71 S HN 1.602 nan 8.310 nan 0.000 0.497 72 G N 2.029 110.767 108.800 -0.103 0.000 2.168 72 G HA2 -0.308 3.688 3.960 0.061 0.000 0.263 72 G HA3 -0.308 3.688 3.960 0.061 0.000 0.263 72 G C 0.813 175.647 174.900 -0.110 0.000 0.977 72 G CA 0.500 45.542 45.100 -0.097 0.000 0.659 72 G HN 0.480 nan 8.290 nan 0.000 0.533 73 N N 0.360 118.981 118.700 -0.132 0.000 2.336 73 N HA 0.007 4.783 4.740 0.061 0.000 0.177 73 N C 2.351 177.776 175.510 -0.141 0.000 1.018 73 N CA 1.477 54.463 53.050 -0.107 0.000 0.878 73 N CB -0.535 37.901 38.487 -0.085 0.000 0.997 73 N HN 0.471 nan 8.380 nan 0.000 0.433 74 G N 0.476 109.110 108.800 -0.276 0.000 2.484 74 G HA2 -0.136 3.861 3.960 0.061 0.000 0.218 74 G HA3 -0.136 3.861 3.960 0.061 0.000 0.218 74 G C 1.433 176.125 174.900 -0.347 0.000 1.130 74 G CA 0.447 45.331 45.100 -0.361 0.000 0.784 74 G HN 0.241 nan 8.290 nan 0.000 0.543 75 E N 0.612 120.608 120.200 -0.340 0.000 2.076 75 E HA -0.054 4.332 4.350 0.061 0.000 0.190 75 E C 2.618 179.210 176.600 -0.013 0.000 0.979 75 E CA 1.328 57.654 56.400 -0.123 0.000 0.807 75 E CB -0.232 29.397 29.700 -0.117 0.000 0.761 75 E HN 0.662 nan 8.360 nan 0.000 0.454 76 Q N 0.371 120.149 119.800 -0.037 0.000 2.172 76 Q HA -0.021 4.356 4.340 0.061 0.000 0.200 76 Q C 1.896 177.906 176.000 0.017 0.000 0.964 76 Q CA 1.216 57.015 55.803 -0.008 0.000 0.855 76 Q CB -0.468 28.259 28.738 -0.017 0.000 0.918 76 Q HN 0.259 nan 8.270 nan 0.000 0.444 77 I N 1.164 121.746 120.570 0.019 0.000 2.226 77 I HA -0.250 3.956 4.170 0.061 0.000 0.245 77 I C 2.435 178.597 176.117 0.074 0.000 1.100 77 I CA 1.148 62.475 61.300 0.045 0.000 1.374 77 I CB -0.453 37.577 38.000 0.049 0.000 1.057 77 I HN 0.416 nan 8.210 nan 0.000 0.413 78 A N 0.533 123.421 122.820 0.115 0.000 1.930 78 A HA -0.112 4.244 4.320 0.061 0.000 0.217 78 A C 2.507 180.138 177.584 0.079 0.000 1.175 78 A CA 1.678 53.790 52.037 0.125 0.000 0.627 78 A CB -0.782 18.345 19.000 0.212 0.000 0.815 78 A HN 0.421 nan 8.150 nan 0.000 0.443 79 A N -0.005 122.857 122.820 0.069 0.000 1.969 79 A HA -0.146 4.211 4.320 0.061 0.000 0.218 79 A C 1.840 179.447 177.584 0.038 0.000 1.169 79 A CA 1.539 53.606 52.037 0.049 0.000 0.635 79 A CB -0.503 18.522 19.000 0.041 0.000 0.810 79 A HN 0.520 nan 8.150 nan 0.000 0.445 80 N N -0.254 118.471 118.700 0.040 0.000 2.457 80 N HA -0.050 4.726 4.740 0.061 0.000 0.180 80 N C 1.079 176.616 175.510 0.046 0.000 1.050 80 N CA 0.588 53.662 53.050 0.040 0.000 0.906 80 N CB -0.014 38.497 38.487 0.040 0.000 0.968 80 N HN 0.282 nan 8.380 nan 0.000 0.445 81 K N 0.541 120.968 120.400 0.046 0.000 2.288 81 K HA 0.094 4.451 4.320 0.061 0.000 0.201 81 K C 0.358 176.979 176.600 0.034 0.000 1.048 81 K CA 0.023 56.337 56.287 0.045 0.000 0.956 81 K CB -0.256 32.269 32.500 0.041 0.000 0.746 81 K HN -0.028 nan 8.250 nan 0.000 0.461 82 V N 4.326 124.255 119.914 0.025 0.000 2.529 82 V HA 0.036 4.193 4.120 0.061 0.000 0.292 82 V C -2.221 173.879 176.094 0.011 0.000 1.028 82 V CA -1.444 60.863 62.300 0.010 0.000 1.074 82 V CB 0.356 32.181 31.823 0.002 0.000 0.958 82 V HN 0.046 nan 8.190 nan 0.000 0.481 83 P HA 0.229 nan 4.420 nan 0.000 0.264 83 P C 0.976 178.273 177.300 -0.005 0.000 1.193 83 P CA 1.308 64.408 63.100 -0.002 0.000 0.763 83 P CB 0.608 32.297 31.700 -0.018 0.000 0.810 84 G N 1.967 110.767 108.800 0.001 0.000 2.241 84 G HA2 -0.198 3.799 3.960 0.061 0.000 0.244 84 G HA3 -0.198 3.799 3.960 0.061 0.000 0.244 84 G C 0.417 175.312 174.900 -0.008 0.000 0.998 84 G CA 0.025 45.121 45.100 -0.007 0.000 0.621 84 G HN 0.860 nan 8.290 nan 0.000 0.519 85 A N 0.161 122.981 122.820 0.001 0.000 2.340 85 A HA 0.808 5.164 4.320 0.061 0.000 0.268 85 A C 0.534 178.123 177.584 0.009 0.000 1.100 85 A CA 0.062 52.101 52.037 0.004 0.000 0.803 85 A CB 0.456 19.462 19.000 0.011 0.000 1.043 85 A HN 0.495 nan 8.150 nan 0.000 0.488 86 R N 1.059 121.562 120.500 0.005 0.000 2.521 86 R HA 0.363 4.740 4.340 0.061 0.000 0.295 86 R C -1.713 174.598 176.300 0.017 0.000 1.183 86 R CA -0.216 55.887 56.100 0.005 0.000 0.957 86 R CB 1.508 31.794 30.300 -0.023 0.000 1.171 86 R HN 0.664 nan 8.270 nan 0.000 0.494 87 C N 3.488 122.799 119.300 0.017 0.000 2.293 87 C HA 0.724 5.221 4.460 0.061 0.000 0.323 87 C C 0.580 175.569 174.990 -0.002 0.000 1.240 87 C CA -0.258 58.764 59.018 0.006 0.000 1.497 87 C CB -0.115 27.628 27.740 0.004 0.000 2.171 87 C HN 0.908 nan 8.230 nan 0.000 0.465 88 A N 5.707 128.518 122.820 -0.015 0.000 2.271 88 A HA 0.647 5.003 4.320 0.061 0.000 0.288 88 A C -0.489 177.079 177.584 -0.026 0.000 1.094 88 A CA -0.445 51.588 52.037 -0.007 0.000 0.828 88 A CB 0.480 19.479 19.000 -0.002 0.000 1.091 88 A HN 0.881 nan 8.150 nan 0.000 0.493 89 L N 1.937 123.175 121.223 0.025 0.000 2.262 89 L HA 0.575 4.952 4.340 0.061 0.000 0.288 89 L C 0.173 177.105 176.870 0.103 0.000 1.035 89 L CA -0.051 54.823 54.840 0.057 0.000 0.820 89 L CB 0.286 42.403 42.059 0.096 0.000 1.204 89 L HN 0.766 nan 8.230 nan 0.000 0.424 90 A N 7.169 129.994 122.820 0.009 0.000 2.252 90 A HA 0.430 4.786 4.320 0.061 0.000 0.309 90 A C 0.269 177.891 177.584 0.063 0.000 1.285 90 A CA -0.671 51.331 52.037 -0.058 0.000 0.900 90 A CB 0.058 18.951 19.000 -0.178 0.000 1.157 90 A HN 0.878 nan 8.150 nan 0.000 0.536 91 W N 2.453 123.745 121.300 -0.014 0.000 2.702 91 W HA 0.409 5.113 4.660 0.074 0.000 0.369 91 W C -0.246 176.267 176.519 -0.010 0.000 0.987 91 W CA 0.263 57.654 57.345 0.078 0.000 1.702 91 W CB -1.132 28.413 29.460 0.141 0.000 1.138 91 W HN 0.872 nan 8.180 nan 0.000 0.552 92 S N -1.525 113.886 115.700 -0.482 0.000 2.611 92 S HA 0.333 4.839 4.470 0.061 0.000 0.268 92 S C 0.130 174.510 174.600 -0.367 0.000 1.156 92 S CA -0.404 57.517 58.200 -0.466 0.000 0.817 92 S CB 2.217 64.966 63.200 -0.752 0.000 1.122 92 S HN -0.205 nan 8.310 nan 0.000 0.466 93 V N 1.521 121.280 119.914 -0.259 0.000 2.343 93 V HA -0.187 3.970 4.120 0.061 0.000 0.247 93 V C 2.897 178.876 176.094 -0.191 0.000 1.051 93 V CA 2.496 64.689 62.300 -0.179 0.000 1.036 93 V CB -0.976 30.774 31.823 -0.121 0.000 0.654 93 V HN 0.967 nan 8.190 nan 0.000 0.451 94 Q N 0.291 119.942 119.800 -0.248 0.000 2.050 94 Q HA -0.226 4.150 4.340 0.061 0.000 0.202 94 Q C 2.269 178.113 176.000 -0.259 0.000 0.980 94 Q CA 2.484 58.148 55.803 -0.233 0.000 0.840 94 Q CB -0.174 28.418 28.738 -0.243 0.000 0.898 94 Q HN 0.811 nan 8.270 nan 0.000 0.424 95 T N -2.068 112.257 114.554 -0.382 0.000 2.985 95 T HA 0.144 4.531 4.350 0.061 0.000 0.266 95 T C 1.821 176.405 174.700 -0.193 0.000 1.076 95 T CA 0.703 62.607 62.100 -0.327 0.000 1.135 95 T CB -0.189 68.365 68.868 -0.525 0.000 0.890 95 T HN 0.335 nan 8.240 nan 0.000 0.480 96 A N 1.790 124.505 122.820 -0.175 0.000 1.897 96 A HA 0.441 4.798 4.320 0.061 0.000 0.215 96 A C 2.750 180.362 177.584 0.045 0.000 1.181 96 A CA 1.475 53.486 52.037 -0.044 0.000 0.620 96 A CB -1.254 17.724 19.000 -0.036 0.000 0.821 96 A HN 0.650 nan 8.150 nan 0.000 0.443 97 A N -0.368 122.435 122.820 -0.029 0.000 1.898 97 A HA 0.055 4.411 4.320 0.061 0.000 0.216 97 A C 2.110 179.665 177.584 -0.048 0.000 1.181 97 A CA 1.329 53.352 52.037 -0.022 0.000 0.620 97 A CB -0.522 18.446 19.000 -0.054 0.000 0.819 97 A HN 0.444 nan 8.150 nan 0.000 0.442 98 L N -0.817 120.332 121.223 -0.123 0.000 2.217 98 L HA -0.110 4.266 4.340 0.061 0.000 0.211 98 L C 3.014 179.823 176.870 -0.100 0.000 1.107 98 L CA 0.684 55.388 54.840 -0.226 0.000 0.783 98 L CB -0.446 41.422 42.059 -0.317 0.000 0.919 98 L HN 0.438 nan 8.230 nan 0.000 0.442 99 A N 0.109 122.919 122.820 -0.016 0.000 1.883 99 A HA -0.192 4.165 4.320 0.061 0.000 0.217 99 A C 2.396 180.043 177.584 0.105 0.000 1.186 99 A CA 1.363 53.433 52.037 0.055 0.000 0.624 99 A CB -0.322 18.730 19.000 0.087 0.000 0.822 99 A HN 0.239 nan 8.150 nan 0.000 0.444 100 R N -0.512 120.068 120.500 0.132 0.000 2.062 100 R HA -0.071 4.306 4.340 0.061 0.000 0.229 100 R C 2.159 178.614 176.300 0.257 0.000 1.128 100 R CA 1.452 57.638 56.100 0.142 0.000 0.960 100 R CB -0.901 29.445 30.300 0.076 0.000 0.855 100 R HN 0.809 nan 8.270 nan 0.000 0.432 101 E N -0.065 120.246 120.200 0.185 0.000 2.047 101 E HA -0.170 4.217 4.350 0.061 0.000 0.191 101 E C 1.739 178.536 176.600 0.328 0.000 0.987 101 E CA 1.189 57.729 56.400 0.233 0.000 0.799 101 E CB 0.101 29.866 29.700 0.109 0.000 0.752 101 E HN 0.548 nan 8.360 nan 0.000 0.449 102 H N -1.260 117.764 119.070 -0.076 0.000 2.388 102 H HA 0.126 4.694 4.556 0.020 0.000 0.304 102 H C 1.322 176.598 175.328 -0.087 0.000 1.049 102 H CA 0.827 56.593 56.048 -0.469 0.000 1.371 102 H CB 0.275 29.792 29.762 -0.409 0.000 1.436 102 H HN 0.173 nan 8.280 nan 0.000 0.544 103 N N 0.692 119.460 118.700 0.114 0.000 2.353 103 N HA -0.074 4.702 4.740 0.061 0.000 0.185 103 N C 0.133 175.547 175.510 -0.160 0.000 1.098 103 N CA -0.038 53.023 53.050 0.018 0.000 0.872 103 N CB 0.361 38.865 38.487 0.029 0.000 0.970 103 N HN 0.148 nan 8.380 nan 0.000 0.467 104 N N 0.953 119.505 118.700 -0.245 0.000 2.710 104 N HA -0.219 4.558 4.740 0.061 0.000 0.249 104 N C -0.828 174.526 175.510 -0.260 0.000 1.059 104 N CA 0.523 53.244 53.050 -0.548 0.000 0.720 104 N CB -1.193 36.397 38.487 -1.494 0.000 0.983 104 N HN 0.388 nan 8.380 nan 0.000 0.544 105 A N 0.442 123.228 122.820 -0.057 0.000 2.484 105 A HA 0.162 4.518 4.320 0.061 0.000 0.268 105 A C 1.239 178.900 177.584 0.129 0.000 1.114 105 A CA 0.150 52.213 52.037 0.043 0.000 0.780 105 A CB 0.245 19.310 19.000 0.108 0.000 1.061 105 A HN 0.524 nan 8.150 nan 0.000 0.505 106 Q N 1.451 121.300 119.800 0.081 0.000 2.369 106 Q HA 0.189 4.566 4.340 0.061 0.000 0.206 106 Q C -0.414 175.775 176.000 0.315 0.000 0.963 106 Q CA 0.933 56.812 55.803 0.126 0.000 0.894 106 Q CB -0.166 28.604 28.738 0.054 0.000 0.965 106 Q HN 0.730 nan 8.270 nan 0.000 0.475 107 L N -0.287 121.091 121.223 0.258 0.000 2.376 107 L HA 0.581 4.957 4.340 0.061 0.000 0.258 107 L C -0.844 175.954 176.870 -0.120 0.000 1.013 107 L CA -1.106 53.828 54.840 0.156 0.000 0.822 107 L CB 2.047 44.148 42.059 0.069 0.000 1.388 107 L HN 0.020 nan 8.230 nan 0.000 0.413 108 I N -1.827 118.486 120.570 -0.428 0.000 2.769 108 I HA 0.918 5.124 4.170 0.061 0.000 0.298 108 I C -0.103 175.856 176.117 -0.263 0.000 1.128 108 I CA -0.700 60.326 61.300 -0.457 0.000 1.031 108 I CB 2.154 39.659 38.000 -0.824 0.000 1.235 108 I HN 0.513 nan 8.210 nan 0.000 0.423 109 G N 4.954 113.663 108.800 -0.153 0.000 2.389 109 G HA2 0.777 4.774 3.960 0.061 0.000 0.317 109 G HA3 0.777 4.774 3.960 0.061 0.000 0.317 109 G C -0.927 173.934 174.900 -0.064 0.000 1.137 109 G CA -0.708 44.339 45.100 -0.089 0.000 0.870 109 G HN 0.616 nan 8.290 nan 0.000 0.496 110 I N 0.609 121.158 120.570 -0.036 0.000 2.619 110 I HA 0.412 4.618 4.170 0.061 0.000 0.292 110 I C 0.478 176.624 176.117 0.048 0.000 1.100 110 I CA -0.982 60.337 61.300 0.032 0.000 1.043 110 I CB 2.663 40.664 38.000 0.002 0.000 1.239 110 I HN 0.582 nan 8.210 nan 0.000 0.420 111 G N 2.967 111.825 108.800 0.097 0.000 2.350 111 G HA2 0.390 4.387 3.960 0.061 0.000 0.306 111 G HA3 0.390 4.387 3.960 0.061 0.000 0.306 111 G C 0.887 175.805 174.900 0.030 0.000 1.094 111 G CA -0.224 44.883 45.100 0.012 0.000 0.953 111 G HN 0.923 nan 8.290 nan 0.000 0.420 112 G N 2.086 110.895 108.800 0.017 0.000 2.470 112 G HA2 -0.168 3.829 3.960 0.061 0.000 0.220 112 G HA3 -0.168 3.829 3.960 0.061 0.000 0.220 112 G C 1.646 176.545 174.900 -0.003 0.000 1.121 112 G CA 0.189 45.305 45.100 0.026 0.000 0.766 112 G HN 0.607 nan 8.290 nan 0.000 0.553 113 R N -0.662 119.815 120.500 -0.038 0.000 2.276 113 R HA 0.217 4.593 4.340 0.061 0.000 0.196 113 R C 1.964 178.196 176.300 -0.114 0.000 0.961 113 R CA 0.273 56.342 56.100 -0.052 0.000 1.024 113 R CB 0.025 30.300 30.300 -0.041 0.000 0.940 113 R HN 0.266 nan 8.270 nan 0.000 0.480 114 M N -0.348 119.115 119.600 -0.228 0.000 2.510 114 M HA 0.118 4.635 4.480 0.061 0.000 0.256 114 M C 0.164 176.135 176.300 -0.550 0.000 1.132 114 M CA 1.012 56.053 55.300 -0.432 0.000 1.105 114 M CB -0.030 32.196 32.600 -0.624 0.000 1.375 114 M HN 0.031 nan 8.290 nan 0.000 0.477 115 H N -0.655 118.422 119.070 0.012 0.000 2.894 115 H HA 0.424 5.017 4.556 0.062 0.000 0.368 115 H C 0.025 175.352 175.328 -0.003 0.000 1.181 115 H CA -0.640 55.415 56.048 0.011 0.000 1.146 115 H CB 0.841 30.610 29.762 0.012 0.000 1.839 115 H HN 0.027 nan 8.280 nan 0.000 0.557 116 T N -2.006 112.626 114.554 0.130 0.000 2.754 116 T HA 0.162 4.549 4.350 0.061 0.000 0.286 116 T C 1.572 176.297 174.700 0.042 0.000 0.997 116 T CA -0.599 61.535 62.100 0.057 0.000 0.982 116 T CB 0.487 69.375 68.868 0.033 0.000 1.027 116 T HN 0.246 nan 8.240 nan 0.000 0.529 117 V N 1.325 121.242 119.914 0.005 0.000 2.343 117 V HA -0.098 4.059 4.120 0.061 0.000 0.247 117 V C 3.123 179.183 176.094 -0.057 0.000 1.051 117 V CA 2.209 64.493 62.300 -0.025 0.000 1.036 117 V CB -1.684 30.118 31.823 -0.034 0.000 0.654 117 V HN 1.068 nan 8.190 nan 0.000 0.451 118 A N -0.389 122.402 122.820 -0.048 0.000 1.933 118 A HA -0.245 4.111 4.320 0.061 0.000 0.218 118 A C 2.171 179.710 177.584 -0.075 0.000 1.175 118 A CA 1.912 53.909 52.037 -0.068 0.000 0.628 118 A CB -0.451 18.525 19.000 -0.041 0.000 0.814 118 A HN 0.622 nan 8.150 nan 0.000 0.444 119 E N -0.420 119.753 120.200 -0.046 0.000 2.106 119 E HA -0.032 4.355 4.350 0.061 0.000 0.192 119 E C 2.238 178.746 176.600 -0.153 0.000 0.984 119 E CA 0.845 57.204 56.400 -0.068 0.000 0.806 119 E CB -0.219 29.484 29.700 0.006 0.000 0.750 119 E HN 0.626 nan 8.360 nan 0.000 0.458 120 A N 0.808 123.554 122.820 -0.124 0.000 1.929 120 A HA -0.084 4.272 4.320 0.061 0.000 0.216 120 A C 2.099 179.592 177.584 -0.151 0.000 1.176 120 A CA 0.761 52.705 52.037 -0.155 0.000 0.628 120 A CB -0.395 18.572 19.000 -0.054 0.000 0.816 120 A HN 0.128 nan 8.150 nan 0.000 0.444 121 L N -0.886 120.231 121.223 -0.177 0.000 2.156 121 L HA -0.121 4.255 4.340 0.061 0.000 0.208 121 L C 2.983 179.747 176.870 -0.176 0.000 1.095 121 L CA 0.849 55.525 54.840 -0.273 0.000 0.770 121 L CB -0.483 41.261 42.059 -0.525 0.000 0.914 121 L HN 0.439 nan 8.230 nan 0.000 0.439 122 A N 0.340 123.080 122.820 -0.133 0.000 1.929 122 A HA -0.119 4.238 4.320 0.061 0.000 0.216 122 A C 2.187 179.728 177.584 -0.071 0.000 1.176 122 A CA 1.144 53.134 52.037 -0.079 0.000 0.628 122 A CB -0.466 18.487 19.000 -0.079 0.000 0.816 122 A HN 0.319 nan 8.150 nan 0.000 0.444 123 I N -0.510 119.990 120.570 -0.118 0.000 2.252 123 I HA -0.197 4.009 4.170 0.061 0.000 0.245 123 I C 2.281 178.379 176.117 -0.033 0.000 1.102 123 I CA 0.973 62.200 61.300 -0.121 0.000 1.385 123 I CB -0.195 37.675 38.000 -0.217 0.000 1.064 123 I HN 0.141 nan 8.210 nan 0.000 0.414 124 V N 0.591 120.495 119.914 -0.016 0.000 2.407 124 V HA -0.276 3.881 4.120 0.061 0.000 0.248 124 V C 2.008 178.174 176.094 0.121 0.000 1.055 124 V CA 1.851 64.195 62.300 0.074 0.000 1.049 124 V CB -0.645 31.219 31.823 0.068 0.000 0.662 124 V HN 0.399 nan 8.190 nan 0.000 0.455 125 D N 0.527 120.986 120.400 0.098 0.000 2.117 125 D HA -0.096 4.580 4.640 0.061 0.000 0.198 125 D C 2.232 178.572 176.300 0.067 0.000 0.982 125 D CA 1.620 55.683 54.000 0.105 0.000 0.828 125 D CB -0.267 40.602 40.800 0.115 0.000 0.967 125 D HN 0.441 nan 8.370 nan 0.000 0.464 126 A N 0.244 123.095 122.820 0.052 0.000 1.969 126 A HA -0.145 4.212 4.320 0.061 0.000 0.218 126 A C 2.017 179.649 177.584 0.080 0.000 1.169 126 A CA 0.750 52.810 52.037 0.039 0.000 0.635 126 A CB -0.777 18.224 19.000 0.002 0.000 0.810 126 A HN 0.223 nan 8.150 nan 0.000 0.445 127 F N 1.122 121.042 119.950 -0.050 0.000 2.113 127 F HA -0.128 4.432 4.527 0.054 0.000 0.297 127 F C 2.216 177.995 175.800 -0.035 0.000 1.103 127 F CA 1.981 59.953 58.000 -0.046 0.000 1.248 127 F CB -0.317 38.650 39.000 -0.055 0.000 0.999 127 F HN 0.119 nan 8.300 nan 0.000 0.475 128 V N -1.911 117.899 119.914 -0.174 0.000 3.129 128 V HA -0.010 4.146 4.120 0.061 0.000 0.259 128 V C 1.794 177.812 176.094 -0.126 0.000 1.116 128 V CA 1.774 63.903 62.300 -0.284 0.000 1.127 128 V CB -1.368 30.265 31.823 -0.318 0.000 0.742 128 V HN 0.509 nan 8.190 nan 0.000 0.474 129 T N -3.186 111.336 114.554 -0.054 0.000 3.015 129 T HA 0.121 4.507 4.350 0.061 0.000 0.250 129 T C 0.944 175.633 174.700 -0.019 0.000 1.057 129 T CA 0.612 62.707 62.100 -0.008 0.000 1.066 129 T CB -0.448 68.433 68.868 0.021 0.000 0.959 129 T HN 0.436 nan 8.240 nan 0.000 0.488 130 T N 5.570 120.106 114.554 -0.031 0.000 2.779 130 T HA 0.382 4.769 4.350 0.061 0.000 0.296 130 T C -2.447 172.252 174.700 -0.001 0.000 0.938 130 T CA -0.937 61.157 62.100 -0.010 0.000 1.119 130 T CB 0.997 69.866 68.868 0.002 0.000 0.891 130 T HN 0.303 nan 8.240 nan 0.000 0.526 131 P HA 0.089 nan 4.420 nan 0.000 0.277 131 P C -0.231 177.154 177.300 0.141 0.000 1.240 131 P CA -0.904 62.233 63.100 0.061 0.000 0.798 131 P CB 0.836 32.554 31.700 0.030 0.000 0.979 132 W N 3.480 124.770 121.300 -0.017 0.000 2.308 132 W HA 0.029 4.722 4.660 0.056 0.000 0.324 132 W C 0.855 177.393 176.519 0.031 0.000 1.387 132 W CA -0.075 57.274 57.345 0.007 0.000 1.250 132 W CB 0.653 30.116 29.460 0.006 0.000 1.257 132 W HN 0.509 nan 8.180 nan 0.000 0.554 133 S N 4.351 119.797 115.700 -0.424 0.000 2.402 133 S HA -0.197 4.309 4.470 0.061 0.000 0.229 133 S C 0.981 175.075 174.600 -0.843 0.000 1.021 133 S CA 1.398 59.294 58.200 -0.507 0.000 0.974 133 S CB -0.240 62.826 63.200 -0.224 0.000 0.800 133 S HN 0.728 nan 8.310 nan 0.000 0.484 134 K N 0.284 119.589 120.400 -1.824 0.000 3.209 134 K HA -0.157 4.199 4.320 0.061 0.000 0.289 134 K C 0.269 176.557 176.600 -0.520 0.000 1.191 134 K CA 0.338 55.936 56.287 -1.149 0.000 0.851 134 K CB -2.675 29.481 32.500 -0.573 0.000 1.242 134 K HN 0.660 nan 8.250 nan 0.000 0.480 135 A N 1.217 123.761 122.820 -0.460 0.000 2.386 135 A HA 0.079 4.436 4.320 0.061 0.000 0.248 135 A C 1.457 178.957 177.584 -0.140 0.000 1.082 135 A CA 0.330 52.231 52.037 -0.226 0.000 0.789 135 A CB 0.669 19.549 19.000 -0.200 0.000 1.025 135 A HN 0.393 nan 8.150 nan 0.000 0.490 136 Q N 0.824 120.552 119.800 -0.120 0.000 2.030 136 Q HA -0.250 4.126 4.340 0.061 0.000 0.204 136 Q C 2.156 178.125 176.000 -0.052 0.000 0.986 136 Q CA 2.335 58.101 55.803 -0.062 0.000 0.843 136 Q CB -0.175 28.525 28.738 -0.062 0.000 0.904 136 Q HN 0.874 nan 8.270 nan 0.000 0.420 137 R N -1.164 119.244 120.500 -0.154 0.000 2.092 137 R HA -0.154 4.223 4.340 0.061 0.000 0.231 137 R C 1.847 178.114 176.300 -0.054 0.000 1.119 137 R CA 1.564 57.575 56.100 -0.149 0.000 0.970 137 R CB -0.659 29.487 30.300 -0.256 0.000 0.864 137 R HN 0.387 nan 8.270 nan 0.000 0.440 138 H N 0.571 119.675 119.070 0.057 0.000 2.357 138 H HA -0.067 4.514 4.556 0.041 0.000 0.301 138 H C 2.024 177.531 175.328 0.298 0.000 1.082 138 H CA 1.725 57.883 56.048 0.183 0.000 1.342 138 H CB -0.238 29.693 29.762 0.282 0.000 1.389 138 H HN 0.268 nan 8.280 nan 0.000 0.511 139 Q N 1.359 121.418 119.800 0.433 0.000 2.119 139 Q HA -0.101 4.275 4.340 0.061 0.000 0.201 139 Q C 2.459 178.576 176.000 0.196 0.000 0.972 139 Q CA 1.343 57.367 55.803 0.369 0.000 0.847 139 Q CB -0.076 28.850 28.738 0.314 0.000 0.903 139 Q HN 0.316 nan 8.270 nan 0.000 0.433 140 R N -0.572 120.010 120.500 0.136 0.000 2.081 140 R HA -0.090 4.287 4.340 0.061 0.000 0.235 140 R C 2.106 178.459 176.300 0.087 0.000 1.131 140 R CA 1.504 57.656 56.100 0.086 0.000 0.960 140 R CB 0.002 30.332 30.300 0.049 0.000 0.856 140 R HN 0.163 nan 8.270 nan 0.000 0.436 141 R N -0.147 120.417 120.500 0.107 0.000 2.090 141 R HA 0.009 4.385 4.340 0.061 0.000 0.228 141 R C 2.220 178.572 176.300 0.087 0.000 1.110 141 R CA 1.306 57.463 56.100 0.095 0.000 0.973 141 R CB -0.150 30.221 30.300 0.118 0.000 0.869 141 R HN 0.262 nan 8.270 nan 0.000 0.440 142 I N 0.685 121.313 120.570 0.097 0.000 2.394 142 I HA -0.228 3.979 4.170 0.061 0.000 0.251 142 I C 1.218 177.368 176.117 0.054 0.000 1.136 142 I CA 1.120 62.452 61.300 0.054 0.000 1.425 142 I CB -0.114 37.891 38.000 0.009 0.000 1.079 142 I HN 0.088 nan 8.210 nan 0.000 0.425 143 D N 0.770 121.212 120.400 0.070 0.000 2.149 143 D HA -0.065 4.611 4.640 0.061 0.000 0.201 143 D C 2.235 178.576 176.300 0.067 0.000 0.972 143 D CA 1.188 55.226 54.000 0.064 0.000 0.835 143 D CB -0.068 40.772 40.800 0.066 0.000 0.966 143 D HN 0.296 nan 8.370 nan 0.000 0.476 144 I N 0.301 120.912 120.570 0.069 0.000 2.315 144 I HA -0.209 3.998 4.170 0.061 0.000 0.248 144 I C 2.199 178.376 176.117 0.101 0.000 1.117 144 I CA 0.455 61.800 61.300 0.074 0.000 1.404 144 I CB -0.024 38.010 38.000 0.056 0.000 1.071 144 I HN 0.007 nan 8.210 nan 0.000 0.419 145 L N 1.066 122.345 121.223 0.093 0.000 2.056 145 L HA -0.081 4.295 4.340 0.061 0.000 0.207 145 L C 2.486 179.447 176.870 0.152 0.000 1.078 145 L CA 2.052 56.966 54.840 0.124 0.000 0.749 145 L CB -0.755 41.354 42.059 0.083 0.000 0.901 145 L HN 0.171 nan 8.230 nan 0.000 0.433 146 A N -0.943 121.934 122.820 0.096 0.000 1.969 146 A HA -0.188 4.168 4.320 0.061 0.000 0.218 146 A C 2.219 179.845 177.584 0.070 0.000 1.169 146 A CA 1.461 53.540 52.037 0.070 0.000 0.635 146 A CB -0.559 18.465 19.000 0.040 0.000 0.810 146 A HN 0.532 nan 8.150 nan 0.000 0.445 147 E N -1.107 119.146 120.200 0.088 0.000 2.152 147 E HA -0.182 4.204 4.350 0.061 0.000 0.192 147 E C 1.651 178.318 176.600 0.112 0.000 0.983 147 E CA 1.366 57.814 56.400 0.080 0.000 0.818 147 E CB -0.529 29.219 29.700 0.080 0.000 0.758 147 E HN 0.706 nan 8.360 nan 0.000 0.467 148 Y N 0.863 121.195 120.300 0.053 0.000 2.293 148 Y HA -0.038 4.549 4.550 0.061 0.000 0.291 148 Y C 1.859 177.845 175.900 0.144 0.000 1.137 148 Y CA 1.693 59.842 58.100 0.082 0.000 1.202 148 Y CB 0.162 38.659 38.460 0.061 0.000 0.990 148 Y HN 0.067 nan 8.280 nan 0.000 0.537 149 E N 0.006 120.208 120.200 0.004 0.000 2.150 149 E HA -0.223 4.164 4.350 0.061 0.000 0.193 149 E C 2.210 178.723 176.600 -0.146 0.000 0.985 149 E CA 0.819 57.188 56.400 -0.052 0.000 0.814 149 E CB -0.076 29.641 29.700 0.028 0.000 0.752 149 E HN 0.446 nan 8.360 nan 0.000 0.466 150 R N 0.134 120.571 120.500 -0.106 0.000 2.075 150 R HA -0.074 4.303 4.340 0.061 0.000 0.226 150 R C 2.280 178.477 176.300 -0.171 0.000 1.114 150 R CA 1.805 57.832 56.100 -0.122 0.000 0.972 150 R CB 0.107 30.374 30.300 -0.056 0.000 0.869 150 R HN 0.187 nan 8.270 nan 0.000 0.437 151 T N -4.672 109.801 114.554 -0.136 0.000 2.990 151 T HA 0.086 4.473 4.350 0.061 0.000 0.249 151 T C 0.372 175.026 174.700 -0.077 0.000 1.039 151 T CA 0.182 62.225 62.100 -0.095 0.000 1.036 151 T CB -0.079 68.780 68.868 -0.015 0.000 0.994 151 T HN 0.507 nan 8.240 nan 0.000 0.489 152 H N 1.436 120.307 119.070 -0.331 0.000 2.861 152 H HA -0.115 4.478 4.556 0.061 0.000 0.289 152 H C -0.803 174.485 175.328 -0.065 0.000 1.176 152 H CA 0.411 56.190 56.048 -0.449 0.000 1.146 152 H CB -1.377 28.220 29.762 -0.276 0.000 1.330 152 H HN 0.610 nan 8.280 nan 0.000 0.379 153 E N 0.812 121.105 120.200 0.156 0.000 2.046 153 E HA 0.479 4.866 4.350 0.061 0.000 0.279 153 E C 0.078 176.872 176.600 0.325 0.000 0.989 153 E CA -0.062 56.458 56.400 0.199 0.000 0.798 153 E CB 1.133 30.904 29.700 0.118 0.000 1.086 153 E HN 0.399 nan 8.360 nan 0.000 0.399 154 A N 5.756 128.747 122.820 0.285 0.000 2.545 154 A HA 0.152 4.509 4.320 0.061 0.000 0.253 154 A C -1.840 175.789 177.584 0.075 0.000 1.074 154 A CA -1.037 51.080 52.037 0.134 0.000 0.760 154 A CB -0.394 18.627 19.000 0.035 0.000 1.005 154 A HN 0.388 nan 8.150 nan 0.000 0.506 155 P HA 0.331 nan 4.420 nan 0.000 0.271 155 P C -2.564 174.741 177.300 0.009 0.000 1.216 155 P CA -1.047 62.074 63.100 0.035 0.000 0.776 155 P CB -0.350 31.366 31.700 0.027 0.000 0.881 156 P HA 0.053 nan 4.420 nan 0.000 0.266 156 P C -0.445 176.855 177.300 -0.000 0.000 1.195 156 P CA -0.025 63.080 63.100 0.008 0.000 0.768 156 P CB 0.215 31.922 31.700 0.013 0.000 0.838 157 V N 5.571 125.483 119.914 -0.004 0.000 2.530 157 V HA 0.156 4.313 4.120 0.061 0.000 0.282 157 V C -1.752 174.341 176.094 -0.002 0.000 1.048 157 V CA -1.195 61.101 62.300 -0.007 0.000 0.997 157 V CB 0.169 31.986 31.823 -0.010 0.000 0.987 157 V HN 0.598 nan 8.190 nan 0.000 0.477 158 P HA 0.448 nan 4.420 nan 0.000 0.265 158 P C 0.338 177.638 177.300 0.001 0.000 1.222 158 P CA 1.069 64.170 63.100 0.001 0.000 0.767 158 P CB 0.205 31.907 31.700 0.002 0.000 0.801 159 G N 0.000 108.801 108.800 0.002 0.000 5.446 159 G HA2 0.000 3.997 3.960 0.061 0.000 0.244 159 G HA3 0.000 3.997 3.960 0.061 0.000 0.244 159 G CA 0.000 45.101 45.100 0.001 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925