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 2zwj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVGLSDSEE KLVRDAWAPI HGDLQGTANT VFYNYLKKYP SNQDKFETLK DATA SEQUENCE GHPLDEVKDT ANFKLIAGRI FTIFDNCVKN VGNDKGFQKV IADMSGPHVA DATA SEQUENCE RPITHGSYND LRGVIYDSMH LDSTHGAAWN KMMDNFFYVF YEcLDGRcSQ DATA SEQUENCE FS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.090 177.584 -0.824 0.000 1.274 1 A CA 0.000 51.462 52.037 -0.959 0.000 0.836 1 A CB 0.000 18.797 19.000 -0.338 0.000 0.831 2 F N 1.207 120.720 119.950 -0.730 0.000 2.467 2 F HA 0.528 5.083 4.527 0.046 0.000 0.362 2 F C -0.113 175.581 175.800 -0.177 0.000 1.090 2 F CA 0.481 58.327 58.000 -0.256 0.000 1.202 2 F CB 0.963 39.971 39.000 0.014 0.000 1.113 2 F HN 0.323 nan 8.300 nan 0.000 0.541 3 V N 6.520 126.223 119.914 -0.352 0.000 2.380 3 V HA 0.386 4.535 4.120 0.049 0.000 0.286 3 V C 0.525 176.472 176.094 -0.244 0.000 1.015 3 V CA -0.817 61.369 62.300 -0.190 0.000 0.834 3 V CB 0.987 32.694 31.823 -0.193 0.000 1.009 3 V HN 0.975 nan 8.190 nan 0.000 0.428 4 G N 4.166 112.963 108.800 -0.004 0.000 2.554 4 G HA2 0.387 4.376 3.960 0.049 0.000 0.238 4 G HA3 0.387 4.376 3.960 0.049 0.000 0.238 4 G C -0.625 174.220 174.900 -0.092 0.000 1.259 4 G CA -0.167 44.938 45.100 0.009 0.000 0.843 4 G HN 0.467 nan 8.290 nan 0.000 0.582 5 L N 1.060 122.216 121.223 -0.112 0.000 2.343 5 L HA 0.381 4.750 4.340 0.049 0.000 0.275 5 L C 1.189 178.023 176.870 -0.060 0.000 1.056 5 L CA -0.167 54.609 54.840 -0.107 0.000 0.804 5 L CB 1.629 43.605 42.059 -0.138 0.000 1.203 5 L HN 0.710 nan 8.230 nan 0.000 0.440 6 S N 0.181 115.852 115.700 -0.048 0.000 2.608 6 S HA 0.105 4.604 4.470 0.049 0.000 0.261 6 S C 0.686 175.272 174.600 -0.024 0.000 1.314 6 S CA -0.519 57.663 58.200 -0.031 0.000 0.992 6 S CB 0.568 63.751 63.200 -0.028 0.000 0.935 6 S HN 0.614 nan 8.310 nan 0.000 0.564 7 D N 1.395 121.786 120.400 -0.015 0.000 2.133 7 D HA -0.130 4.539 4.640 0.049 0.000 0.195 7 D C 2.345 178.641 176.300 -0.006 0.000 0.997 7 D CA 2.050 56.046 54.000 -0.007 0.000 0.840 7 D CB -0.796 40.002 40.800 -0.003 0.000 0.947 7 D HN 0.739 nan 8.370 nan 0.000 0.452 8 S N 0.380 116.073 115.700 -0.011 0.000 2.383 8 S HA -0.149 4.350 4.470 0.049 0.000 0.227 8 S C 1.866 176.454 174.600 -0.019 0.000 1.026 8 S CA 0.933 59.125 58.200 -0.013 0.000 0.981 8 S CB -0.368 62.820 63.200 -0.019 0.000 0.818 8 S HN 0.276 nan 8.310 nan 0.000 0.472 9 E N 1.337 121.523 120.200 -0.024 0.000 2.106 9 E HA -0.121 4.258 4.350 0.049 0.000 0.192 9 E C 2.209 178.808 176.600 -0.002 0.000 0.984 9 E CA 1.311 57.696 56.400 -0.024 0.000 0.806 9 E CB -0.171 29.506 29.700 -0.039 0.000 0.750 9 E HN 0.707 nan 8.360 nan 0.000 0.458 10 E N 0.969 121.165 120.200 -0.007 0.000 2.058 10 E HA -0.235 4.145 4.350 0.049 0.000 0.194 10 E C 2.030 178.658 176.600 0.046 0.000 0.997 10 E CA 1.106 57.512 56.400 0.010 0.000 0.801 10 E CB -0.043 29.657 29.700 -0.000 0.000 0.746 10 E HN 0.069 nan 8.360 nan 0.000 0.450 11 K N 0.925 121.348 120.400 0.039 0.000 2.057 11 K HA -0.161 4.188 4.320 0.049 0.000 0.207 11 K C 2.135 178.793 176.600 0.096 0.000 1.049 11 K CA 0.995 57.317 56.287 0.059 0.000 0.931 11 K CB -0.070 32.454 32.500 0.040 0.000 0.714 11 K HN 0.088 nan 8.250 nan 0.000 0.440 12 L N 0.503 121.765 121.223 0.065 0.000 2.046 12 L HA -0.198 4.171 4.340 0.049 0.000 0.208 12 L C 2.414 179.434 176.870 0.251 0.000 1.077 12 L CA 0.952 55.842 54.840 0.083 0.000 0.747 12 L CB -0.437 41.567 42.059 -0.092 0.000 0.896 12 L HN 0.050 nan 8.230 nan 0.000 0.432 13 V N -0.135 119.910 119.914 0.218 0.000 2.295 13 V HA -0.281 3.868 4.120 0.049 0.000 0.246 13 V C 2.629 178.930 176.094 0.346 0.000 1.049 13 V CA 1.759 64.260 62.300 0.335 0.000 1.024 13 V CB -0.609 31.350 31.823 0.227 0.000 0.648 13 V HN 0.412 nan 8.190 nan 0.000 0.447 14 R N 0.033 120.674 120.500 0.234 0.000 2.083 14 R HA -0.187 4.182 4.340 0.049 0.000 0.237 14 R C 2.100 178.535 176.300 0.226 0.000 1.137 14 R CA 1.944 58.175 56.100 0.218 0.000 0.951 14 R CB -0.567 29.811 30.300 0.129 0.000 0.851 14 R HN 0.507 nan 8.270 nan 0.000 0.434 15 D N 0.495 121.015 120.400 0.200 0.000 2.117 15 D HA -0.126 4.543 4.640 0.049 0.000 0.197 15 D C 1.827 178.197 176.300 0.117 0.000 0.987 15 D CA 1.544 55.641 54.000 0.161 0.000 0.829 15 D CB -0.316 40.605 40.800 0.203 0.000 0.961 15 D HN 0.276 nan 8.370 nan 0.000 0.460 16 A N 0.277 123.213 122.820 0.192 0.000 1.933 16 A HA -0.171 4.178 4.320 0.049 0.000 0.218 16 A C 2.034 179.629 177.584 0.018 0.000 1.175 16 A CA 1.018 53.086 52.037 0.052 0.000 0.628 16 A CB -1.023 18.054 19.000 0.128 0.000 0.814 16 A HN 0.480 nan 8.150 nan 0.000 0.444 17 W N 0.156 121.423 121.300 -0.055 0.000 3.003 17 W HA 0.193 4.879 4.660 0.044 0.000 0.257 17 W C 1.978 178.521 176.519 0.041 0.000 1.308 17 W CA 0.558 57.882 57.345 -0.036 0.000 1.529 17 W CB 0.076 29.626 29.460 0.150 0.000 1.115 17 W HN 0.449 nan 8.180 nan 0.000 0.659 18 A N 2.092 124.964 122.820 0.087 0.000 1.892 18 A HA -0.218 4.131 4.320 0.049 0.000 0.218 18 A C -0.318 177.230 177.584 -0.061 0.000 1.188 18 A CA 1.902 53.965 52.037 0.042 0.000 0.631 18 A CB -2.047 16.985 19.000 0.053 0.000 0.822 18 A HN 0.189 nan 8.150 nan 0.000 0.447 19 P HA -0.139 nan 4.420 nan 0.000 0.215 19 P C 1.355 178.514 177.300 -0.235 0.000 1.153 19 P CA 1.031 64.041 63.100 -0.150 0.000 0.853 19 P CB -0.128 31.483 31.700 -0.149 0.000 0.788 20 I N -1.842 118.482 120.570 -0.410 0.000 2.252 20 I HA -0.244 3.956 4.170 0.049 0.000 0.245 20 I C 2.514 178.312 176.117 -0.532 0.000 1.102 20 I CA 1.322 62.273 61.300 -0.583 0.000 1.385 20 I CB -0.720 36.662 38.000 -1.031 0.000 1.064 20 I HN 0.011 nan 8.210 nan 0.000 0.414 21 H N 1.030 119.709 119.070 -0.652 0.000 2.387 21 H HA -0.128 4.456 4.556 0.048 0.000 0.299 21 H C 2.070 177.330 175.328 -0.113 0.000 1.099 21 H CA 1.774 57.663 56.048 -0.265 0.000 1.315 21 H CB -0.283 29.453 29.762 -0.044 0.000 1.380 21 H HN 0.266 nan 8.280 nan 0.000 0.513 22 G N -1.404 107.302 108.800 -0.157 0.000 2.920 22 G HA2 -0.064 3.925 3.960 0.049 0.000 0.208 22 G HA3 -0.064 3.925 3.960 0.049 0.000 0.208 22 G C -0.046 174.761 174.900 -0.155 0.000 1.159 22 G CA 0.672 45.685 45.100 -0.145 0.000 0.784 22 G HN 0.468 nan 8.290 nan 0.000 0.535 23 D N -0.727 119.564 120.400 -0.181 0.000 3.220 23 D HA 0.113 4.782 4.640 0.049 0.000 0.309 23 D C 1.262 177.455 176.300 -0.178 0.000 1.276 23 D CA -0.594 53.312 54.000 -0.157 0.000 0.736 23 D CB 0.092 40.809 40.800 -0.137 0.000 1.304 23 D HN -0.055 nan 8.370 nan 0.000 0.582 24 L N 1.077 122.203 121.223 -0.162 0.000 2.005 24 L HA -0.036 4.333 4.340 0.049 0.000 0.207 24 L C 2.171 178.962 176.870 -0.131 0.000 1.072 24 L CA 2.015 56.792 54.840 -0.105 0.000 0.744 24 L CB -0.362 41.691 42.059 -0.009 0.000 0.895 24 L HN 0.240 nan 8.230 nan 0.000 0.433 25 Q N -0.532 119.209 119.800 -0.098 0.000 2.084 25 Q HA -0.089 4.280 4.340 0.049 0.000 0.202 25 Q C 2.062 177.981 176.000 -0.134 0.000 0.978 25 Q CA 1.966 57.711 55.803 -0.097 0.000 0.844 25 Q CB -0.846 27.861 28.738 -0.051 0.000 0.898 25 Q HN 0.538 nan 8.270 nan 0.000 0.426 26 G N -1.061 107.663 108.800 -0.126 0.000 2.421 26 G HA2 -0.249 3.740 3.960 0.049 0.000 0.216 26 G HA3 -0.249 3.740 3.960 0.049 0.000 0.216 26 G C 1.444 176.246 174.900 -0.162 0.000 1.171 26 G CA 1.280 46.311 45.100 -0.115 0.000 0.775 26 G HN 0.438 nan 8.290 nan 0.000 0.543 27 T N 1.718 116.126 114.554 -0.244 0.000 2.708 27 T HA -0.001 4.378 4.350 0.049 0.000 0.266 27 T C 2.835 177.183 174.700 -0.587 0.000 1.037 27 T CA 1.600 63.500 62.100 -0.334 0.000 1.146 27 T CB -0.459 68.206 68.868 -0.339 0.000 0.865 27 T HN 0.380 nan 8.240 nan 0.000 0.435 28 A N 2.621 124.908 122.820 -0.887 0.000 1.873 28 A HA -0.235 4.114 4.320 0.049 0.000 0.218 28 A C 2.250 179.656 177.584 -0.297 0.000 1.193 28 A CA 1.919 53.327 52.037 -1.049 0.000 0.629 28 A CB -0.837 17.804 19.000 -0.598 0.000 0.826 28 A HN 0.413 nan 8.150 nan 0.000 0.447 29 N N -0.314 118.328 118.700 -0.097 0.000 2.069 29 N HA -0.118 4.652 4.740 0.049 0.000 0.191 29 N C 1.779 177.455 175.510 0.277 0.000 1.031 29 N CA 2.077 55.242 53.050 0.192 0.000 0.852 29 N CB -0.981 37.594 38.487 0.147 0.000 1.018 29 N HN 0.545 nan 8.380 nan 0.000 0.423 30 T N 0.822 115.439 114.554 0.105 0.000 2.737 30 T HA -0.015 4.364 4.350 0.049 0.000 0.265 30 T C 2.179 177.022 174.700 0.238 0.000 1.038 30 T CA 0.849 63.035 62.100 0.144 0.000 1.144 30 T CB -0.378 68.517 68.868 0.044 0.000 0.866 30 T HN -0.037 nan 8.240 nan 0.000 0.434 31 V N 1.103 121.113 119.914 0.160 0.000 2.343 31 V HA -0.118 4.031 4.120 0.049 0.000 0.247 31 V C 2.063 178.407 176.094 0.417 0.000 1.051 31 V CA 1.523 63.988 62.300 0.275 0.000 1.036 31 V CB -0.707 31.317 31.823 0.335 0.000 0.654 31 V HN 0.377 nan 8.190 nan 0.000 0.451 32 F N -0.044 120.042 119.950 0.227 0.000 2.134 32 F HA -0.195 4.366 4.527 0.055 0.000 0.299 32 F C 2.295 178.332 175.800 0.395 0.000 1.097 32 F CA 1.565 59.705 58.000 0.234 0.000 1.264 32 F CB -0.661 38.295 39.000 -0.073 0.000 1.001 32 F HN 0.270 nan 8.300 nan 0.000 0.479 33 Y N 1.360 121.897 120.300 0.396 0.000 2.097 33 Y HA -0.296 4.282 4.550 0.046 0.000 0.282 33 Y C 2.345 178.326 175.900 0.135 0.000 1.152 33 Y CA 2.326 60.595 58.100 0.283 0.000 1.136 33 Y CB -0.869 37.717 38.460 0.210 0.000 0.975 33 Y HN 0.010 nan 8.280 nan 0.000 0.498 34 N N -0.575 118.256 118.700 0.218 0.000 2.149 34 N HA -0.238 4.531 4.740 0.049 0.000 0.188 34 N C 1.691 177.256 175.510 0.092 0.000 1.019 34 N CA 1.609 54.722 53.050 0.104 0.000 0.857 34 N CB -0.988 37.627 38.487 0.213 0.000 0.997 34 N HN 0.556 nan 8.380 nan 0.000 0.426 35 Y N 1.549 121.898 120.300 0.082 0.000 2.114 35 Y HA -0.049 4.527 4.550 0.043 0.000 0.284 35 Y C 2.102 178.049 175.900 0.078 0.000 1.143 35 Y CA 1.370 59.575 58.100 0.175 0.000 1.135 35 Y CB -0.501 38.095 38.460 0.227 0.000 0.980 35 Y HN -0.030 nan 8.280 nan 0.000 0.499 36 L N 0.000 121.080 121.223 -0.239 0.000 2.217 36 L HA -0.142 4.227 4.340 0.049 0.000 0.211 36 L C 2.374 179.051 176.870 -0.322 0.000 1.107 36 L CA 1.484 56.109 54.840 -0.359 0.000 0.783 36 L CB -0.478 41.365 42.059 -0.359 0.000 0.919 36 L HN 0.132 nan 8.230 nan 0.000 0.442 37 K N 1.032 121.190 120.400 -0.404 0.000 2.031 37 K HA -0.185 4.164 4.320 0.049 0.000 0.205 37 K C 2.136 178.560 176.600 -0.293 0.000 1.049 37 K CA 1.441 57.490 56.287 -0.396 0.000 0.939 37 K CB -0.017 32.143 32.500 -0.567 0.000 0.717 37 K HN -0.005 nan 8.250 nan 0.000 0.438 38 K N -1.157 119.055 120.400 -0.313 0.000 2.155 38 K HA -0.074 4.275 4.320 0.049 0.000 0.203 38 K C -0.258 175.927 176.600 -0.691 0.000 1.052 38 K CA 0.944 56.933 56.287 -0.496 0.000 0.948 38 K CB 0.174 32.331 32.500 -0.571 0.000 0.728 38 K HN 0.143 nan 8.250 nan 0.000 0.448 39 Y N 0.389 120.555 120.300 -0.223 0.000 2.658 39 Y HA 0.269 4.847 4.550 0.048 0.000 0.362 39 Y C -2.045 173.698 175.900 -0.262 0.000 1.017 39 Y CA -2.361 55.595 58.100 -0.240 0.000 1.134 39 Y CB 1.344 39.614 38.460 -0.316 0.000 1.144 39 Y HN 0.098 nan 8.280 nan 0.000 0.655 40 P HA -0.175 nan 4.420 nan 0.000 0.222 40 P C 1.510 178.791 177.300 -0.032 0.000 1.147 40 P CA 1.560 64.610 63.100 -0.082 0.000 0.790 40 P CB 0.285 31.940 31.700 -0.075 0.000 0.780 41 S N -0.350 115.345 115.700 -0.008 0.000 2.440 41 S HA -0.149 4.350 4.470 0.049 0.000 0.238 41 S C 1.818 176.432 174.600 0.025 0.000 1.010 41 S CA 0.937 59.143 58.200 0.011 0.000 0.972 41 S CB -1.256 61.956 63.200 0.019 0.000 0.774 41 S HN 0.120 nan 8.310 nan 0.000 0.501 42 N N 1.466 120.173 118.700 0.012 0.000 2.331 42 N HA -0.078 4.691 4.740 0.049 0.000 0.180 42 N C 1.850 177.504 175.510 0.240 0.000 1.019 42 N CA 0.975 54.079 53.050 0.091 0.000 0.881 42 N CB -0.398 38.115 38.487 0.043 0.000 0.972 42 N HN 0.688 nan 8.380 nan 0.000 0.435 43 Q N 1.115 121.019 119.800 0.173 0.000 2.135 43 Q HA -0.167 4.202 4.340 0.049 0.000 0.204 43 Q C 0.620 176.805 176.000 0.309 0.000 0.981 43 Q CA 1.457 57.421 55.803 0.267 0.000 0.856 43 Q CB 0.086 28.900 28.738 0.126 0.000 0.902 43 Q HN 0.158 nan 8.270 nan 0.000 0.425 44 D N -0.031 120.469 120.400 0.167 0.000 2.309 44 D HA -0.123 4.546 4.640 0.049 0.000 0.212 44 D C 1.424 177.776 176.300 0.086 0.000 0.968 44 D CA 0.700 54.769 54.000 0.116 0.000 0.882 44 D CB 0.084 40.919 40.800 0.058 0.000 0.918 44 D HN 0.183 nan 8.370 nan 0.000 0.503 45 K N -0.068 120.357 120.400 0.041 0.000 2.283 45 K HA -0.043 4.306 4.320 0.049 0.000 0.202 45 K C 0.282 176.724 176.600 -0.264 0.000 1.048 45 K CA 0.263 56.454 56.287 -0.161 0.000 0.948 45 K CB -0.184 32.127 32.500 -0.315 0.000 0.742 45 K HN 0.214 nan 8.250 nan 0.000 0.458 46 F N 1.958 121.999 119.950 0.151 0.000 2.313 46 F HA 0.174 4.701 4.527 0.000 0.000 0.369 46 F C 1.363 177.246 175.800 0.137 0.000 1.109 46 F CA -0.585 57.514 58.000 0.164 0.000 1.132 46 F CB 1.023 40.166 39.000 0.239 0.000 1.291 46 F HN -0.163 nan 8.300 nan 0.000 0.496 47 E N 0.627 120.958 120.200 0.219 0.000 2.160 47 E HA -0.174 4.205 4.350 0.049 0.000 0.195 47 E C 2.189 178.905 176.600 0.195 0.000 0.991 47 E CA 1.882 58.380 56.400 0.163 0.000 0.810 47 E CB -0.353 29.410 29.700 0.105 0.000 0.742 47 E HN 0.693 nan 8.360 nan 0.000 0.466 48 T N -1.430 113.264 114.554 0.233 0.000 3.035 48 T HA -0.002 4.377 4.350 0.049 0.000 0.268 48 T C 1.959 176.827 174.700 0.280 0.000 1.109 48 T CA 0.554 62.788 62.100 0.224 0.000 1.119 48 T CB -0.125 68.859 68.868 0.194 0.000 0.900 48 T HN 0.083 nan 8.240 nan 0.000 0.503 49 L N -0.671 120.746 121.223 0.322 0.000 2.556 49 L HA 0.363 4.732 4.340 0.049 0.000 0.226 49 L C 1.252 178.310 176.870 0.313 0.000 1.089 49 L CA -0.327 54.723 54.840 0.350 0.000 0.864 49 L CB -0.123 42.144 42.059 0.346 0.000 1.067 49 L HN 0.112 nan 8.230 nan 0.000 0.477 50 K N 1.282 121.818 120.400 0.227 0.000 2.484 50 K HA 0.156 4.505 4.320 0.049 0.000 0.280 50 K C 1.012 177.576 176.600 -0.059 0.000 1.013 50 K CA 1.023 57.374 56.287 0.105 0.000 1.029 50 K CB 0.307 32.860 32.500 0.089 0.000 0.902 50 K HN 0.229 nan 8.250 nan 0.000 0.481 51 G N 3.026 111.765 108.800 -0.102 0.000 2.157 51 G HA2 -0.187 3.802 3.960 0.049 0.000 0.248 51 G HA3 -0.187 3.802 3.960 0.049 0.000 0.248 51 G C -0.422 174.245 174.900 -0.388 0.000 0.979 51 G CA -0.072 44.880 45.100 -0.246 0.000 0.650 51 G HN 0.758 nan 8.290 nan 0.000 0.529 52 H N -0.043 119.062 119.070 0.058 0.000 2.622 52 H HA 0.447 5.029 4.556 0.043 0.000 0.363 52 H C -2.499 172.852 175.328 0.040 0.000 1.151 52 H CA -1.941 54.135 56.048 0.048 0.000 1.184 52 H CB 1.701 31.497 29.762 0.057 0.000 1.643 52 H HN 0.027 nan 8.280 nan 0.000 0.531 53 P HA -0.084 nan 4.420 nan 0.000 0.265 53 P C 1.175 178.524 177.300 0.082 0.000 1.193 53 P CA -0.203 62.948 63.100 0.085 0.000 0.765 53 P CB 0.801 32.538 31.700 0.062 0.000 0.823 54 L N 3.553 124.808 121.223 0.054 0.000 2.013 54 L HA -0.223 4.146 4.340 0.049 0.000 0.212 54 L C 1.404 178.302 176.870 0.047 0.000 1.073 54 L CA 2.120 56.987 54.840 0.044 0.000 0.753 54 L CB -0.980 41.068 42.059 -0.019 0.000 0.890 54 L HN 0.285 nan 8.230 nan 0.000 0.432 55 D N -0.733 119.705 120.400 0.064 0.000 2.263 55 D HA -0.200 4.469 4.640 0.049 0.000 0.208 55 D C 2.064 178.342 176.300 -0.036 0.000 0.971 55 D CA 1.132 55.152 54.000 0.033 0.000 0.867 55 D CB 0.086 40.907 40.800 0.035 0.000 0.929 55 D HN 0.620 nan 8.370 nan 0.000 0.492 56 E N 0.292 120.484 120.200 -0.014 0.000 2.112 56 E HA -0.110 4.269 4.350 0.049 0.000 0.190 56 E C 2.003 178.563 176.600 -0.067 0.000 0.979 56 E CA 0.777 57.158 56.400 -0.031 0.000 0.814 56 E CB 0.355 30.061 29.700 0.009 0.000 0.762 56 E HN 0.198 nan 8.360 nan 0.000 0.460 57 V N -0.229 119.653 119.914 -0.052 0.000 3.052 57 V HA -0.058 4.091 4.120 0.049 0.000 0.254 57 V C 2.184 178.134 176.094 -0.239 0.000 1.100 57 V CA 1.326 63.594 62.300 -0.054 0.000 1.112 57 V CB -0.509 31.377 31.823 0.104 0.000 0.738 57 V HN 0.217 nan 8.190 nan 0.000 0.469 58 K N 0.764 120.883 120.400 -0.467 0.000 2.152 58 K HA -0.198 4.151 4.320 0.049 0.000 0.206 58 K C 1.224 177.460 176.600 -0.607 0.000 1.048 58 K CA 2.158 57.830 56.287 -1.025 0.000 0.933 58 K CB -0.478 31.630 32.500 -0.652 0.000 0.721 58 K HN 0.453 nan 8.250 nan 0.000 0.447 59 D N 1.594 121.824 120.400 -0.284 0.000 2.328 59 D HA -0.010 4.659 4.640 0.049 0.000 0.221 59 D C 0.271 176.542 176.300 -0.049 0.000 1.072 59 D CA 0.587 54.502 54.000 -0.141 0.000 0.850 59 D CB 0.459 41.189 40.800 -0.117 0.000 0.922 59 D HN 0.475 nan 8.370 nan 0.000 0.516 60 T N -2.923 111.623 114.554 -0.013 0.000 2.918 60 T HA 0.552 4.931 4.350 0.049 0.000 0.283 60 T C 1.479 176.248 174.700 0.114 0.000 1.001 60 T CA -0.422 61.705 62.100 0.045 0.000 1.041 60 T CB 2.252 71.146 68.868 0.043 0.000 1.028 60 T HN -0.114 nan 8.240 nan 0.000 0.511 61 A N 1.874 124.742 122.820 0.080 0.000 1.902 61 A HA -0.099 4.251 4.320 0.049 0.000 0.217 61 A C 2.338 179.985 177.584 0.105 0.000 1.181 61 A CA 1.378 53.464 52.037 0.082 0.000 0.623 61 A CB -1.144 17.887 19.000 0.050 0.000 0.818 61 A HN 0.856 nan 8.150 nan 0.000 0.443 62 N N -0.738 118.031 118.700 0.114 0.000 2.037 62 N HA -0.206 4.563 4.740 0.049 0.000 0.196 62 N C 1.485 177.089 175.510 0.156 0.000 1.034 62 N CA 1.861 54.986 53.050 0.125 0.000 0.861 62 N CB -0.704 37.866 38.487 0.138 0.000 1.039 62 N HN 0.567 nan 8.380 nan 0.000 0.427 63 F N 1.825 121.820 119.950 0.075 0.000 2.075 63 F HA -0.153 4.409 4.527 0.058 0.000 0.297 63 F C 2.163 178.017 175.800 0.089 0.000 1.113 63 F CA 1.524 59.600 58.000 0.127 0.000 1.218 63 F CB -0.041 39.045 39.000 0.143 0.000 0.984 63 F HN -0.054 nan 8.300 nan 0.000 0.472 64 K N 0.298 120.876 120.400 0.296 0.000 2.097 64 K HA -0.139 4.210 4.320 0.049 0.000 0.206 64 K C 2.068 178.658 176.600 -0.018 0.000 1.049 64 K CA 1.604 57.979 56.287 0.147 0.000 0.933 64 K CB -0.365 32.232 32.500 0.162 0.000 0.717 64 K HN 0.353 nan 8.250 nan 0.000 0.442 65 L N 0.786 122.004 121.223 -0.008 0.000 2.012 65 L HA -0.216 4.153 4.340 0.049 0.000 0.210 65 L C 2.311 179.112 176.870 -0.116 0.000 1.073 65 L CA 1.293 56.111 54.840 -0.036 0.000 0.748 65 L CB -0.416 41.644 42.059 0.002 0.000 0.891 65 L HN 0.180 nan 8.230 nan 0.000 0.431 66 I N -0.354 120.090 120.570 -0.211 0.000 2.179 66 I HA -0.292 3.907 4.170 0.049 0.000 0.242 66 I C 2.820 178.573 176.117 -0.607 0.000 1.088 66 I CA 1.215 62.285 61.300 -0.382 0.000 1.357 66 I CB -0.544 37.141 38.000 -0.525 0.000 1.051 66 I HN 0.204 nan 8.210 nan 0.000 0.409 67 A N 1.077 123.433 122.820 -0.772 0.000 1.883 67 A HA -0.160 4.189 4.320 0.049 0.000 0.217 67 A C 2.456 179.930 177.584 -0.184 0.000 1.186 67 A CA 2.058 53.722 52.037 -0.620 0.000 0.624 67 A CB -1.552 17.209 19.000 -0.400 0.000 0.822 67 A HN 0.473 nan 8.150 nan 0.000 0.444 68 G N -0.732 107.995 108.800 -0.122 0.000 2.440 68 G HA2 -0.243 3.747 3.960 0.049 0.000 0.218 68 G HA3 -0.243 3.747 3.960 0.049 0.000 0.218 68 G C 1.771 176.703 174.900 0.053 0.000 1.154 68 G CA 0.937 46.036 45.100 -0.001 0.000 0.767 68 G HN 0.576 nan 8.290 nan 0.000 0.552 69 R N -0.257 120.235 120.500 -0.014 0.000 2.092 69 R HA 0.097 4.466 4.340 0.049 0.000 0.231 69 R C 2.581 178.883 176.300 0.004 0.000 1.119 69 R CA 0.821 56.920 56.100 -0.001 0.000 0.970 69 R CB -0.354 29.935 30.300 -0.019 0.000 0.864 69 R HN 0.387 nan 8.270 nan 0.000 0.440 70 I N -0.040 120.534 120.570 0.007 0.000 2.127 70 I HA -0.299 3.900 4.170 0.049 0.000 0.241 70 I C 1.829 178.004 176.117 0.095 0.000 1.075 70 I CA 1.540 62.848 61.300 0.013 0.000 1.334 70 I CB -0.248 37.805 38.000 0.088 0.000 1.040 70 I HN 0.037 nan 8.210 nan 0.000 0.405 71 F N 0.688 120.718 119.950 0.133 0.000 2.325 71 F HA -0.148 4.403 4.527 0.041 0.000 0.299 71 F C 2.665 178.639 175.800 0.291 0.000 1.090 71 F CA 1.293 59.489 58.000 0.327 0.000 1.392 71 F CB -0.928 38.236 39.000 0.273 0.000 1.053 71 F HN -0.016 nan 8.300 nan 0.000 0.521 72 T N 0.651 115.372 114.554 0.278 0.000 2.746 72 T HA -0.150 4.229 4.350 0.049 0.000 0.267 72 T C 2.174 176.913 174.700 0.065 0.000 1.039 72 T CA 1.127 63.332 62.100 0.176 0.000 1.142 72 T CB -0.210 68.719 68.868 0.102 0.000 0.866 72 T HN 0.008 nan 8.240 nan 0.000 0.444 73 I N 0.725 121.251 120.570 -0.073 0.000 2.127 73 I HA -0.110 4.089 4.170 0.049 0.000 0.241 73 I C 2.125 178.060 176.117 -0.303 0.000 1.075 73 I CA 1.555 62.708 61.300 -0.246 0.000 1.334 73 I CB -1.303 36.446 38.000 -0.419 0.000 1.040 73 I HN 0.198 nan 8.210 nan 0.000 0.405 74 F N 1.339 121.151 119.950 -0.230 0.000 2.126 74 F HA -0.236 4.323 4.527 0.054 0.000 0.299 74 F C 2.419 177.959 175.800 -0.434 0.000 1.096 74 F CA 1.750 59.477 58.000 -0.455 0.000 1.255 74 F CB -0.979 37.639 39.000 -0.637 0.000 0.997 74 F HN 0.162 nan 8.300 nan 0.000 0.479 75 D N -0.086 120.411 120.400 0.162 0.000 2.123 75 D HA -0.181 4.488 4.640 0.049 0.000 0.196 75 D C 1.886 178.259 176.300 0.121 0.000 0.992 75 D CA 1.424 55.630 54.000 0.343 0.000 0.833 75 D CB -0.187 40.965 40.800 0.587 0.000 0.954 75 D HN 0.037 nan 8.370 nan 0.000 0.455 76 N N -0.598 118.131 118.700 0.047 0.000 2.270 76 N HA -0.092 4.677 4.740 0.049 0.000 0.181 76 N C 1.844 177.319 175.510 -0.058 0.000 1.016 76 N CA 0.488 53.537 53.050 -0.002 0.000 0.870 76 N CB -0.624 37.842 38.487 -0.034 0.000 0.979 76 N HN 0.322 nan 8.380 nan 0.000 0.431 77 C N 0.038 119.256 119.300 -0.137 0.000 2.432 77 C HA -0.002 4.487 4.460 0.049 0.000 0.277 77 C C 2.813 177.841 174.990 0.063 0.000 1.249 77 C CA 0.297 59.236 59.018 -0.132 0.000 1.725 77 C CB -0.875 26.713 27.740 -0.253 0.000 2.028 77 C HN 0.209 nan 8.230 nan 0.000 0.477 78 V N 1.007 120.866 119.914 -0.092 0.000 2.343 78 V HA -0.253 3.896 4.120 0.049 0.000 0.247 78 V C 2.417 178.525 176.094 0.022 0.000 1.051 78 V CA 1.893 64.144 62.300 -0.082 0.000 1.036 78 V CB -0.631 31.012 31.823 -0.300 0.000 0.654 78 V HN 0.570 nan 8.190 nan 0.000 0.451 79 K N 0.190 120.608 120.400 0.031 0.000 2.152 79 K HA -0.183 4.166 4.320 0.049 0.000 0.206 79 K C 1.289 177.924 176.600 0.058 0.000 1.048 79 K CA 1.919 58.234 56.287 0.047 0.000 0.933 79 K CB -0.238 32.296 32.500 0.055 0.000 0.721 79 K HN 0.510 nan 8.250 nan 0.000 0.447 80 N N -0.209 118.544 118.700 0.089 0.000 2.251 80 N HA 0.006 4.775 4.740 0.049 0.000 0.217 80 N C 0.809 176.421 175.510 0.170 0.000 1.124 80 N CA -0.159 52.966 53.050 0.124 0.000 0.843 80 N CB 0.916 39.483 38.487 0.133 0.000 1.024 80 N HN -0.117 nan 8.380 nan 0.000 0.501 81 V N -0.011 119.973 119.914 0.115 0.000 2.469 81 V HA -0.109 4.040 4.120 0.049 0.000 0.251 81 V C 1.806 177.878 176.094 -0.037 0.000 1.064 81 V CA 2.005 64.312 62.300 0.012 0.000 1.066 81 V CB -0.420 31.396 31.823 -0.012 0.000 0.667 81 V HN 0.449 nan 8.190 nan 0.000 0.461 82 G N -0.338 108.466 108.800 0.007 0.000 3.042 82 G HA2 -0.016 3.973 3.960 0.049 0.000 0.212 82 G HA3 -0.016 3.973 3.960 0.049 0.000 0.212 82 G C 0.440 175.348 174.900 0.013 0.000 1.166 82 G CA 0.233 45.334 45.100 0.002 0.000 0.767 82 G HN 0.525 nan 8.290 nan 0.000 0.546 83 N N 0.614 119.334 118.700 0.033 0.000 2.682 83 N HA 0.167 4.936 4.740 0.049 0.000 0.252 83 N C 0.233 175.775 175.510 0.053 0.000 1.081 83 N CA -0.600 52.471 53.050 0.034 0.000 0.844 83 N CB 1.203 39.711 38.487 0.036 0.000 1.167 83 N HN -0.179 nan 8.380 nan 0.000 0.523 84 D N 1.870 122.275 120.400 0.008 0.000 2.104 84 D HA -0.167 4.502 4.640 0.049 0.000 0.194 84 D C 1.278 177.524 176.300 -0.091 0.000 0.994 84 D CA 1.188 55.152 54.000 -0.061 0.000 0.830 84 D CB 0.456 41.133 40.800 -0.204 0.000 0.959 84 D HN 0.475 nan 8.370 nan 0.000 0.452 85 K N 0.489 120.845 120.400 -0.072 0.000 2.032 85 K HA -0.082 4.267 4.320 0.049 0.000 0.209 85 K C 2.206 178.796 176.600 -0.018 0.000 1.048 85 K CA 1.203 57.460 56.287 -0.050 0.000 0.927 85 K CB -0.884 31.598 32.500 -0.031 0.000 0.712 85 K HN 0.229 nan 8.250 nan 0.000 0.441 86 G N 0.489 109.297 108.800 0.013 0.000 2.418 86 G HA2 -0.261 3.728 3.960 0.049 0.000 0.217 86 G HA3 -0.261 3.728 3.960 0.049 0.000 0.217 86 G C 1.541 176.457 174.900 0.026 0.000 1.158 86 G CA 0.484 45.594 45.100 0.017 0.000 0.771 86 G HN 0.277 nan 8.290 nan 0.000 0.545 87 F N 1.380 121.282 119.950 -0.079 0.000 2.095 87 F HA -0.109 4.451 4.527 0.055 0.000 0.298 87 F C 2.995 178.700 175.800 -0.159 0.000 1.104 87 F CA 2.165 60.116 58.000 -0.081 0.000 1.232 87 F CB -0.225 38.777 39.000 0.005 0.000 0.987 87 F HN 0.190 nan 8.300 nan 0.000 0.475 88 Q N 0.234 120.034 119.800 0.000 0.000 2.096 88 Q HA -0.265 4.104 4.340 0.049 0.000 0.204 88 Q C 2.277 178.114 176.000 -0.272 0.000 0.982 88 Q CA 2.098 57.744 55.803 -0.262 0.000 0.850 88 Q CB -0.339 28.211 28.738 -0.313 0.000 0.901 88 Q HN 0.462 nan 8.270 nan 0.000 0.422 89 K N 0.480 120.785 120.400 -0.159 0.000 2.057 89 K HA -0.149 4.200 4.320 0.049 0.000 0.207 89 K C 1.955 178.448 176.600 -0.179 0.000 1.049 89 K CA 1.218 57.429 56.287 -0.127 0.000 0.931 89 K CB -0.026 32.430 32.500 -0.073 0.000 0.714 89 K HN 0.028 nan 8.250 nan 0.000 0.440 90 V N 1.747 121.525 119.914 -0.226 0.000 2.282 90 V HA -0.299 3.850 4.120 0.049 0.000 0.249 90 V C 2.306 178.194 176.094 -0.344 0.000 1.057 90 V CA 2.052 64.193 62.300 -0.265 0.000 1.032 90 V CB -0.360 31.279 31.823 -0.307 0.000 0.645 90 V HN 0.341 nan 8.190 nan 0.000 0.447 91 I N -0.017 120.258 120.570 -0.492 0.000 2.233 91 I HA -0.140 4.059 4.170 0.049 0.000 0.243 91 I C 2.674 178.579 176.117 -0.353 0.000 1.093 91 I CA 1.205 62.147 61.300 -0.598 0.000 1.380 91 I CB -0.667 36.786 38.000 -0.911 0.000 1.067 91 I HN 0.255 nan 8.210 nan 0.000 0.413 92 A N 0.885 123.539 122.820 -0.277 0.000 1.892 92 A HA -0.285 4.064 4.320 0.049 0.000 0.218 92 A C 1.962 179.491 177.584 -0.091 0.000 1.188 92 A CA 2.413 54.367 52.037 -0.138 0.000 0.631 92 A CB -0.719 18.237 19.000 -0.074 0.000 0.822 92 A HN 0.363 nan 8.150 nan 0.000 0.447 93 D N -0.271 120.067 120.400 -0.103 0.000 2.117 93 D HA -0.150 4.519 4.640 0.049 0.000 0.198 93 D C 1.980 178.255 176.300 -0.041 0.000 0.982 93 D CA 2.014 55.975 54.000 -0.065 0.000 0.828 93 D CB -0.439 40.320 40.800 -0.069 0.000 0.967 93 D HN 0.657 nan 8.370 nan 0.000 0.464 94 M N 0.339 119.897 119.600 -0.070 0.000 2.476 94 M HA 0.028 4.537 4.480 0.049 0.000 0.262 94 M C 1.841 178.238 176.300 0.162 0.000 1.079 94 M CA 1.201 56.502 55.300 0.002 0.000 1.104 94 M CB -0.751 31.793 32.600 -0.093 0.000 1.409 94 M HN -0.068 nan 8.290 nan 0.000 0.467 95 S N 0.354 116.117 115.700 0.104 0.000 2.383 95 S HA 0.050 4.549 4.470 0.049 0.000 0.227 95 S C 2.165 176.866 174.600 0.169 0.000 1.026 95 S CA 0.846 59.162 58.200 0.194 0.000 0.981 95 S CB -1.741 61.463 63.200 0.008 0.000 0.818 95 S HN 0.611 nan 8.310 nan 0.000 0.472 96 G N 3.238 112.087 108.800 0.082 0.000 2.553 96 G HA2 -0.195 3.794 3.960 0.049 0.000 0.218 96 G HA3 -0.195 3.794 3.960 0.049 0.000 0.218 96 G C -0.569 174.359 174.900 0.045 0.000 1.195 96 G CA 1.207 46.333 45.100 0.043 0.000 0.779 96 G HN 0.581 nan 8.290 nan 0.000 0.577 97 P HA -0.016 nan 4.420 nan 0.000 0.223 97 P C 0.715 177.932 177.300 -0.138 0.000 1.144 97 P CA 1.074 64.131 63.100 -0.071 0.000 0.783 97 P CB -0.086 31.532 31.700 -0.136 0.000 0.771 98 H N -2.468 116.660 119.070 0.096 0.000 2.562 98 H HA 0.074 4.680 4.556 0.083 0.000 0.267 98 H C 1.779 177.155 175.328 0.079 0.000 0.959 98 H CA 0.110 56.247 56.048 0.148 0.000 1.204 98 H CB -0.482 29.457 29.762 0.296 0.000 1.430 98 H HN -0.141 nan 8.280 nan 0.000 0.545 99 V N 0.849 120.829 119.914 0.111 0.000 2.287 99 V HA -0.292 3.857 4.120 0.049 0.000 0.248 99 V C 2.433 178.554 176.094 0.045 0.000 1.053 99 V CA 2.070 64.395 62.300 0.041 0.000 1.027 99 V CB -0.826 31.000 31.823 0.005 0.000 0.646 99 V HN 0.583 nan 8.190 nan 0.000 0.447 100 A N -0.591 122.251 122.820 0.036 0.000 2.208 100 A HA 0.040 4.389 4.320 0.049 0.000 0.209 100 A C 1.274 178.879 177.584 0.035 0.000 1.161 100 A CA 0.147 52.199 52.037 0.025 0.000 0.782 100 A CB -0.263 18.742 19.000 0.010 0.000 0.816 100 A HN 0.513 nan 8.150 nan 0.000 0.477 101 R N 0.951 121.488 120.500 0.062 0.000 2.438 101 R HA 0.259 4.628 4.340 0.049 0.000 0.287 101 R C -2.367 173.975 176.300 0.071 0.000 1.077 101 R CA -1.472 54.664 56.100 0.060 0.000 1.034 101 R CB 0.189 30.537 30.300 0.080 0.000 0.993 101 R HN 0.120 nan 8.270 nan 0.000 0.459 102 P HA 0.163 nan 4.420 nan 0.000 0.230 102 P C -0.681 176.626 177.300 0.012 0.000 1.791 102 P CA 0.249 63.362 63.100 0.023 0.000 1.020 102 P CB -0.118 31.585 31.700 0.004 0.000 1.977 103 I N 1.345 121.938 120.570 0.039 0.000 2.406 103 I HA 0.219 4.419 4.170 0.049 0.000 0.290 103 I C 1.108 177.222 176.117 -0.005 0.000 0.999 103 I CA -0.713 60.554 61.300 -0.055 0.000 1.124 103 I CB 2.098 39.994 38.000 -0.174 0.000 1.289 103 I HN 0.049 nan 8.210 nan 0.000 0.441 104 T N 0.321 114.857 114.554 -0.030 0.000 2.868 104 T HA 0.180 4.559 4.350 0.049 0.000 0.292 104 T C 1.170 176.003 174.700 0.221 0.000 1.028 104 T CA -0.100 62.042 62.100 0.069 0.000 1.059 104 T CB 0.705 69.589 68.868 0.027 0.000 0.991 104 T HN 0.560 nan 8.240 nan 0.000 0.531 105 H N 1.308 120.446 119.070 0.114 0.000 2.387 105 H HA -0.070 4.515 4.556 0.048 0.000 0.299 105 H C 2.444 177.894 175.328 0.204 0.000 1.099 105 H CA 0.742 56.923 56.048 0.221 0.000 1.315 105 H CB -0.421 29.286 29.762 -0.093 0.000 1.380 105 H HN 0.891 nan 8.280 nan 0.000 0.513 106 G N 0.253 109.173 108.800 0.199 0.000 2.476 106 G HA2 -0.300 3.689 3.960 0.049 0.000 0.218 106 G HA3 -0.300 3.689 3.960 0.049 0.000 0.218 106 G C 1.910 176.842 174.900 0.053 0.000 1.164 106 G CA 1.066 46.221 45.100 0.092 0.000 0.768 106 G HN 0.287 nan 8.290 nan 0.000 0.560 107 S N 0.045 115.766 115.700 0.035 0.000 2.356 107 S HA -0.108 4.391 4.470 0.049 0.000 0.223 107 S C 2.131 176.812 174.600 0.136 0.000 1.032 107 S CA 1.335 59.551 58.200 0.027 0.000 1.005 107 S CB -0.411 62.756 63.200 -0.055 0.000 0.867 107 S HN 0.466 nan 8.310 nan 0.000 0.449 108 Y N 2.442 122.916 120.300 0.290 0.000 2.145 108 Y HA -0.058 4.516 4.550 0.039 0.000 0.286 108 Y C 2.398 178.391 175.900 0.155 0.000 1.145 108 Y CA 0.768 59.076 58.100 0.346 0.000 1.148 108 Y CB -0.772 38.065 38.460 0.628 0.000 0.981 108 Y HN 0.224 nan 8.280 nan 0.000 0.507 109 N N 0.051 118.855 118.700 0.173 0.000 2.244 109 N HA -0.143 4.626 4.740 0.049 0.000 0.183 109 N C 1.260 176.749 175.510 -0.035 0.000 1.016 109 N CA 1.367 54.366 53.050 -0.086 0.000 0.866 109 N CB -0.450 37.995 38.487 -0.070 0.000 0.980 109 N HN 0.363 nan 8.380 nan 0.000 0.430 110 D N 0.628 121.010 120.400 -0.031 0.000 2.144 110 D HA -0.109 4.560 4.640 0.049 0.000 0.199 110 D C 2.021 178.357 176.300 0.061 0.000 0.984 110 D CA 0.399 54.307 54.000 -0.154 0.000 0.834 110 D CB -0.243 40.145 40.800 -0.687 0.000 0.955 110 D HN 0.149 nan 8.370 nan 0.000 0.465 111 L N 1.139 122.394 121.223 0.054 0.000 2.027 111 L HA -0.091 4.278 4.340 0.049 0.000 0.206 111 L C 2.291 179.178 176.870 0.027 0.000 1.074 111 L CA 1.597 56.344 54.840 -0.155 0.000 0.745 111 L CB -0.461 41.354 42.059 -0.406 0.000 0.898 111 L HN -0.143 nan 8.230 nan 0.000 0.433 112 R N -0.540 120.003 120.500 0.071 0.000 2.096 112 R HA -0.185 4.184 4.340 0.049 0.000 0.240 112 R C 2.134 178.498 176.300 0.105 0.000 1.139 112 R CA 1.772 57.910 56.100 0.063 0.000 0.952 112 R CB -0.934 29.357 30.300 -0.015 0.000 0.854 112 R HN 0.557 nan 8.270 nan 0.000 0.436 113 G N -0.033 108.830 108.800 0.104 0.000 2.418 113 G HA2 -0.193 3.796 3.960 0.049 0.000 0.217 113 G HA3 -0.193 3.796 3.960 0.049 0.000 0.217 113 G C 1.441 176.473 174.900 0.221 0.000 1.158 113 G CA 0.828 46.027 45.100 0.165 0.000 0.771 113 G HN 0.240 nan 8.290 nan 0.000 0.545 114 V N 1.204 121.264 119.914 0.244 0.000 2.295 114 V HA -0.177 3.972 4.120 0.049 0.000 0.246 114 V C 2.789 178.999 176.094 0.193 0.000 1.049 114 V CA 1.624 64.079 62.300 0.259 0.000 1.024 114 V CB -0.434 31.607 31.823 0.363 0.000 0.648 114 V HN 0.393 nan 8.190 nan 0.000 0.447 115 I N -1.229 119.448 120.570 0.177 0.000 2.127 115 I HA -0.316 3.883 4.170 0.049 0.000 0.241 115 I C 2.434 178.613 176.117 0.104 0.000 1.075 115 I CA 2.187 63.574 61.300 0.144 0.000 1.334 115 I CB -0.507 37.510 38.000 0.028 0.000 1.040 115 I HN 0.304 nan 8.210 nan 0.000 0.405 116 Y N 2.046 122.371 120.300 0.040 0.000 2.081 116 Y HA -0.353 4.225 4.550 0.047 0.000 0.280 116 Y C 2.295 178.136 175.900 -0.099 0.000 1.163 116 Y CA 2.026 60.125 58.100 -0.002 0.000 1.135 116 Y CB -0.434 38.069 38.460 0.072 0.000 0.970 116 Y HN 0.236 nan 8.280 nan 0.000 0.498 117 D N -0.878 119.516 120.400 -0.010 0.000 2.123 117 D HA -0.197 4.472 4.640 0.049 0.000 0.196 117 D C 2.462 178.486 176.300 -0.459 0.000 0.992 117 D CA 1.803 55.688 54.000 -0.192 0.000 0.833 117 D CB -0.708 40.078 40.800 -0.023 0.000 0.954 117 D HN 0.475 nan 8.370 nan 0.000 0.455 118 S N -0.324 115.241 115.700 -0.225 0.000 2.447 118 S HA -0.111 4.388 4.470 0.049 0.000 0.233 118 S C 1.935 176.426 174.600 -0.181 0.000 1.006 118 S CA 0.671 58.781 58.200 -0.151 0.000 0.957 118 S CB -0.290 62.922 63.200 0.019 0.000 0.773 118 S HN 0.204 nan 8.310 nan 0.000 0.507 119 M N 0.252 119.658 119.600 -0.323 0.000 2.447 119 M HA 0.137 4.646 4.480 0.049 0.000 0.264 119 M C -0.025 176.129 176.300 -0.244 0.000 1.095 119 M CA 0.446 55.559 55.300 -0.311 0.000 1.125 119 M CB -0.396 31.907 32.600 -0.495 0.000 1.389 119 M HN 0.341 nan 8.290 nan 0.000 0.459 120 H N 0.776 119.666 119.070 -0.301 0.000 2.626 120 H HA -0.134 4.452 4.556 0.049 0.000 0.317 120 H C -0.451 174.738 175.328 -0.232 0.000 1.140 120 H CA 0.446 56.357 56.048 -0.228 0.000 1.134 120 H CB -2.265 27.410 29.762 -0.145 0.000 1.486 120 H HN 0.374 nan 8.280 nan 0.000 0.417 121 L N 1.614 122.674 121.223 -0.271 0.000 2.417 121 L HA 0.059 4.428 4.340 0.049 0.000 0.268 121 L C 1.285 178.128 176.870 -0.046 0.000 1.158 121 L CA -0.230 54.505 54.840 -0.176 0.000 0.819 121 L CB 0.526 42.459 42.059 -0.211 0.000 1.112 121 L HN 0.257 nan 8.230 nan 0.000 0.458 122 D N 0.198 120.614 120.400 0.026 0.000 2.384 122 D HA -0.001 4.668 4.640 0.049 0.000 0.244 122 D C 1.043 177.424 176.300 0.136 0.000 1.251 122 D CA -0.140 53.912 54.000 0.087 0.000 0.961 122 D CB 0.631 41.495 40.800 0.107 0.000 1.116 122 D HN 0.534 nan 8.370 nan 0.000 0.484 123 S N -0.751 115.021 115.700 0.120 0.000 2.402 123 S HA -0.170 4.329 4.470 0.049 0.000 0.229 123 S C 1.748 176.417 174.600 0.115 0.000 1.021 123 S CA 1.209 59.482 58.200 0.123 0.000 0.974 123 S CB -0.990 62.265 63.200 0.091 0.000 0.800 123 S HN 0.586 nan 8.310 nan 0.000 0.484 124 T N 1.699 116.309 114.554 0.094 0.000 2.701 124 T HA -0.061 4.318 4.350 0.049 0.000 0.263 124 T C 1.603 176.304 174.700 0.002 0.000 1.040 124 T CA 1.912 64.023 62.100 0.020 0.000 1.147 124 T CB -0.583 68.259 68.868 -0.044 0.000 0.865 124 T HN 0.628 nan 8.240 nan 0.000 0.426 125 H N 0.375 119.493 119.070 0.080 0.000 2.353 125 H HA 0.094 4.679 4.556 0.048 0.000 0.300 125 H C 2.508 177.943 175.328 0.178 0.000 1.090 125 H CA 1.352 57.463 56.048 0.104 0.000 1.327 125 H CB -0.687 29.110 29.762 0.058 0.000 1.383 125 H HN 0.402 nan 8.280 nan 0.000 0.508 126 G N 0.250 109.229 108.800 0.298 0.000 2.440 126 G HA2 -0.283 3.706 3.960 0.049 0.000 0.218 126 G HA3 -0.283 3.706 3.960 0.049 0.000 0.218 126 G C 1.945 177.052 174.900 0.345 0.000 1.154 126 G CA 0.958 46.300 45.100 0.402 0.000 0.767 126 G HN 0.533 nan 8.290 nan 0.000 0.552 127 A N 1.262 124.201 122.820 0.200 0.000 1.883 127 A HA 0.195 4.545 4.320 0.049 0.000 0.217 127 A C 2.853 180.494 177.584 0.096 0.000 1.186 127 A CA 2.529 54.633 52.037 0.112 0.000 0.624 127 A CB -0.936 18.099 19.000 0.058 0.000 0.822 127 A HN 0.844 nan 8.150 nan 0.000 0.444 128 A N -1.388 121.497 122.820 0.109 0.000 1.877 128 A HA -0.199 4.150 4.320 0.049 0.000 0.216 128 A C 2.148 179.812 177.584 0.134 0.000 1.186 128 A CA 1.405 53.491 52.037 0.083 0.000 0.620 128 A CB -1.044 17.999 19.000 0.073 0.000 0.822 128 A HN 0.845 nan 8.150 nan 0.000 0.443 129 W N 1.087 122.427 121.300 0.065 0.000 2.318 129 W HA -0.255 4.432 4.660 0.046 0.000 0.313 129 W C 1.749 178.291 176.519 0.039 0.000 1.221 129 W CA 2.066 59.459 57.345 0.081 0.000 1.266 129 W CB -0.480 29.091 29.460 0.185 0.000 1.150 129 W HN 0.544 nan 8.180 nan 0.000 0.496 130 N N -0.041 118.732 118.700 0.122 0.000 2.244 130 N HA -0.176 4.593 4.740 0.049 0.000 0.183 130 N C 1.789 177.220 175.510 -0.131 0.000 1.016 130 N CA 1.327 54.343 53.050 -0.057 0.000 0.866 130 N CB -0.230 38.233 38.487 -0.040 0.000 0.980 130 N HN 0.101 nan 8.380 nan 0.000 0.430 131 K N 0.537 120.866 120.400 -0.118 0.000 2.032 131 K HA -0.153 4.196 4.320 0.049 0.000 0.209 131 K C 2.055 178.484 176.600 -0.284 0.000 1.048 131 K CA 1.040 57.218 56.287 -0.182 0.000 0.927 131 K CB -0.163 32.242 32.500 -0.158 0.000 0.712 131 K HN 0.217 nan 8.250 nan 0.000 0.441 132 M N 0.560 119.967 119.600 -0.323 0.000 2.086 132 M HA -0.160 4.349 4.480 0.049 0.000 0.261 132 M C 1.915 178.043 176.300 -0.287 0.000 1.067 132 M CA 1.674 56.730 55.300 -0.406 0.000 1.116 132 M CB -0.254 32.075 32.600 -0.452 0.000 1.348 132 M HN 0.141 nan 8.290 nan 0.000 0.407 133 M N 0.244 119.619 119.600 -0.375 0.000 2.175 133 M HA -0.160 4.349 4.480 0.049 0.000 0.264 133 M C 1.530 177.887 176.300 0.097 0.000 1.063 133 M CA 1.408 56.597 55.300 -0.184 0.000 1.119 133 M CB -1.602 30.821 32.600 -0.296 0.000 1.377 133 M HN 0.195 nan 8.290 nan 0.000 0.415 134 D N 0.477 120.864 120.400 -0.022 0.000 2.117 134 D HA -0.136 4.533 4.640 0.049 0.000 0.197 134 D C 1.718 178.031 176.300 0.023 0.000 0.987 134 D CA 1.004 55.018 54.000 0.023 0.000 0.829 134 D CB -0.393 40.369 40.800 -0.063 0.000 0.961 134 D HN 0.280 nan 8.370 nan 0.000 0.460 135 N N 0.239 118.844 118.700 -0.159 0.000 2.069 135 N HA -0.156 4.613 4.740 0.049 0.000 0.191 135 N C 1.695 177.291 175.510 0.143 0.000 1.031 135 N CA 0.422 53.308 53.050 -0.274 0.000 0.852 135 N CB -0.725 37.214 38.487 -0.914 0.000 1.018 135 N HN 0.206 nan 8.380 nan 0.000 0.423 136 F N 0.758 120.756 119.950 0.079 0.000 2.043 136 F HA -0.236 4.316 4.527 0.041 0.000 0.297 136 F C 1.951 177.524 175.800 -0.378 0.000 1.121 136 F CA 1.596 59.504 58.000 -0.154 0.000 1.199 136 F CB -0.430 38.366 39.000 -0.340 0.000 0.968 136 F HN -0.077 nan 8.300 nan 0.000 0.478 137 F N -1.205 118.786 119.950 0.069 0.000 2.186 137 F HA -0.149 4.407 4.527 0.049 0.000 0.299 137 F C 2.233 177.876 175.800 -0.262 0.000 1.090 137 F CA 1.543 59.389 58.000 -0.256 0.000 1.307 137 F CB -1.272 37.548 39.000 -0.299 0.000 1.019 137 F HN 0.091 nan 8.300 nan 0.000 0.489 138 Y N 0.686 121.005 120.300 0.033 0.000 2.081 138 Y HA -0.288 4.292 4.550 0.050 0.000 0.280 138 Y C 2.344 178.287 175.900 0.071 0.000 1.163 138 Y CA 1.831 59.991 58.100 0.101 0.000 1.135 138 Y CB -0.822 37.716 38.460 0.129 0.000 0.970 138 Y HN -0.130 nan 8.280 nan 0.000 0.498 139 V N -0.068 119.771 119.914 -0.124 0.000 2.295 139 V HA -0.293 3.856 4.120 0.049 0.000 0.246 139 V C 2.192 178.063 176.094 -0.371 0.000 1.049 139 V CA 2.039 64.071 62.300 -0.446 0.000 1.024 139 V CB -1.154 30.291 31.823 -0.629 0.000 0.648 139 V HN 0.482 nan 8.190 nan 0.000 0.447 140 F N 0.335 119.877 119.950 -0.680 0.000 2.069 140 F HA -0.223 4.327 4.527 0.039 0.000 0.298 140 F C 2.365 177.976 175.800 -0.316 0.000 1.113 140 F CA 1.705 59.295 58.000 -0.684 0.000 1.214 140 F CB -0.663 37.694 39.000 -1.071 0.000 0.978 140 F HN 0.171 nan 8.300 nan 0.000 0.474 141 Y N 0.822 120.930 120.300 -0.320 0.000 2.224 141 Y HA -0.146 4.431 4.550 0.045 0.000 0.289 141 Y C 2.527 178.288 175.900 -0.233 0.000 1.146 141 Y CA 1.086 58.998 58.100 -0.314 0.000 1.182 141 Y CB -1.260 37.108 38.460 -0.153 0.000 0.983 141 Y HN 0.123 nan 8.280 nan 0.000 0.524 142 E N -0.759 119.386 120.200 -0.093 0.000 2.085 142 E HA -0.199 4.180 4.350 0.049 0.000 0.194 142 E C 2.401 178.971 176.600 -0.050 0.000 0.994 142 E CA 1.454 57.796 56.400 -0.097 0.000 0.801 142 E CB -0.754 28.874 29.700 -0.119 0.000 0.743 142 E HN 0.419 nan 8.360 nan 0.000 0.453 143 c N 0.639 119.202 118.600 -0.062 0.000 2.440 143 c HA -0.028 4.571 4.570 0.049 0.000 0.278 143 c C 2.832 176.838 174.090 -0.139 0.000 1.295 143 c CA 0.177 56.459 56.329 -0.078 0.000 1.738 143 c CB -1.095 41.360 42.510 -0.092 0.000 1.987 143 c HN 0.365 nan 8.230 nan 0.000 0.492 144 L N 0.638 121.716 121.223 -0.242 0.000 2.191 144 L HA -0.130 4.239 4.340 0.049 0.000 0.212 144 L C 1.583 178.402 176.870 -0.085 0.000 1.103 144 L CA 1.308 56.026 54.840 -0.202 0.000 0.769 144 L CB -0.647 41.240 42.059 -0.285 0.000 0.908 144 L HN 0.328 nan 8.230 nan 0.000 0.438 145 D N 0.008 120.370 120.400 -0.063 0.000 2.340 145 D HA 0.090 4.760 4.640 0.049 0.000 0.220 145 D C 1.512 177.788 176.300 -0.041 0.000 1.039 145 D CA 0.870 54.848 54.000 -0.037 0.000 0.866 145 D CB 0.418 41.206 40.800 -0.021 0.000 0.913 145 D HN 0.350 nan 8.370 nan 0.000 0.523 146 G N 1.473 110.244 108.800 -0.047 0.000 2.143 146 G HA2 -0.345 3.644 3.960 0.049 0.000 0.248 146 G HA3 -0.345 3.644 3.960 0.049 0.000 0.248 146 G C 0.647 175.516 174.900 -0.052 0.000 0.991 146 G CA -0.298 44.776 45.100 -0.043 0.000 0.689 146 G HN 0.368 nan 8.290 nan 0.000 0.522 147 R N -0.828 119.635 120.500 -0.062 0.000 2.935 147 R HA 0.389 4.758 4.340 0.049 0.000 0.354 147 R C 1.554 177.783 176.300 -0.119 0.000 1.206 147 R CA 0.113 56.154 56.100 -0.099 0.000 1.082 147 R CB -0.240 29.993 30.300 -0.112 0.000 1.431 147 R HN 0.304 nan 8.270 nan 0.000 0.582 148 c N -0.267 118.305 118.600 -0.047 0.000 2.468 148 c HA 0.017 4.616 4.570 0.049 0.000 0.277 148 c C 2.284 176.369 174.090 -0.008 0.000 1.400 148 c CA 0.921 57.282 56.329 0.053 0.000 1.770 148 c CB -0.313 42.227 42.510 0.049 0.000 1.905 148 c HN 0.558 nan 8.230 nan 0.000 0.519 149 S N 0.928 116.574 115.700 -0.089 0.000 2.447 149 S HA -0.207 4.292 4.470 0.049 0.000 0.233 149 S C 1.852 176.348 174.600 -0.174 0.000 1.006 149 S CA 1.414 59.558 58.200 -0.094 0.000 0.957 149 S CB -0.447 62.706 63.200 -0.079 0.000 0.773 149 S HN 0.912 nan 8.310 nan 0.000 0.507 150 Q N 0.186 119.770 119.800 -0.360 0.000 2.291 150 Q HA -0.081 4.289 4.340 0.049 0.000 0.206 150 Q C 0.888 176.598 176.000 -0.484 0.000 0.976 150 Q CA 1.335 56.852 55.803 -0.477 0.000 0.875 150 Q CB -0.491 27.859 28.738 -0.647 0.000 0.927 150 Q HN 0.564 nan 8.270 nan 0.000 0.450 151 F N 0.992 120.906 119.950 -0.059 0.000 2.749 151 F HA 0.302 4.858 4.527 0.048 0.000 0.300 151 F C 1.036 176.790 175.800 -0.077 0.000 1.103 151 F CA -0.462 57.489 58.000 -0.081 0.000 1.342 151 F CB 0.181 39.124 39.000 -0.094 0.000 1.098 151 F HN -0.112 nan 8.300 nan 0.000 0.586 152 S N 0.000 115.729 115.700 0.048 0.000 2.498 152 S HA 0.000 4.499 4.470 0.049 0.000 0.327 152 S CA 0.000 58.211 58.200 0.018 0.000 1.107 152 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 152 S HN 0.000 nan 8.310 nan 0.000 0.517