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 2qbg_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 K N 0.175 120.612 120.400 0.061 0.000 2.743 2 K HA 0.476 4.796 4.320 0.000 0.000 0.293 2 K C -1.668 175.002 176.600 0.117 0.000 0.874 2 K CA -0.057 56.275 56.287 0.075 0.000 0.675 2 K CB 1.270 33.804 32.500 0.056 0.000 1.317 2 K HN 0.263 nan 8.250 nan 0.000 0.354 3 T N -0.722 113.912 114.554 0.133 0.000 3.798 3 T HA 0.268 4.618 4.350 0.000 0.000 0.339 3 T C -0.707 173.989 174.700 -0.007 0.000 0.967 3 T CA -0.678 61.559 62.100 0.228 0.000 1.046 3 T CB 0.009 69.150 68.868 0.454 0.000 1.092 3 T HN 0.556 nan 8.240 nan 0.000 0.465 4 F N 3.055 122.884 119.950 -0.200 0.000 2.452 4 F HA 0.218 4.745 4.527 0.000 0.000 0.403 4 F C 0.625 175.874 175.800 -0.919 0.000 0.972 4 F CA 1.063 58.823 58.000 -0.401 0.000 1.194 4 F CB 0.480 39.330 39.000 -0.249 0.000 0.908 4 F HN 0.781 nan 8.300 nan 0.000 0.555 5 T N 6.938 120.672 114.554 -1.365 0.000 2.963 5 T HA 0.619 4.969 4.350 0.000 0.000 0.328 5 T C -0.345 173.661 174.700 -1.157 0.000 1.048 5 T CA -0.289 61.103 62.100 -1.181 0.000 1.033 5 T CB 0.015 68.610 68.868 -0.454 0.000 1.010 5 T HN 1.077 nan 8.240 nan 0.000 0.469 6 A N 5.757 127.771 122.820 -1.343 0.000 2.572 6 A HA 0.289 4.609 4.320 0.000 0.000 0.256 6 A C 0.546 177.961 177.584 -0.282 0.000 1.041 6 A CA 0.263 51.933 52.037 -0.612 0.000 0.790 6 A CB -0.039 18.811 19.000 -0.249 0.000 0.947 6 A HN 0.736 nan 8.150 nan 0.000 0.518 7 K N 4.173 124.500 120.400 -0.122 0.000 2.276 7 K HA 0.221 4.541 4.320 0.000 0.000 0.283 7 K C -2.152 174.442 176.600 -0.009 0.000 1.044 7 K CA -2.236 54.024 56.287 -0.044 0.000 0.944 7 K CB 0.456 32.957 32.500 0.001 0.000 1.012 7 K HN 0.284 nan 8.250 nan 0.000 0.472 8 P HA -0.192 nan 4.420 nan 0.000 0.220 8 P C 0.300 177.619 177.300 0.032 0.000 1.144 8 P CA 1.393 64.502 63.100 0.014 0.000 0.800 8 P CB 0.421 32.135 31.700 0.023 0.000 0.772 9 E N -1.518 118.702 120.200 0.033 0.000 2.057 9 E HA -0.051 4.299 4.350 0.000 0.000 0.190 9 E C 1.279 177.910 176.600 0.051 0.000 0.969 9 E CA 1.193 57.618 56.400 0.041 0.000 0.812 9 E CB -1.386 28.335 29.700 0.035 0.000 0.777 9 E HN 0.207 nan 8.360 nan 0.000 0.455 10 T N 0.057 114.644 114.554 0.055 0.000 3.820 10 T HA 0.304 4.654 4.350 0.000 0.000 0.224 10 T C 0.149 174.900 174.700 0.086 0.000 0.869 10 T CA -0.468 61.675 62.100 0.071 0.000 0.932 10 T CB -0.931 67.990 68.868 0.087 0.000 1.259 10 T HN -0.191 nan 8.240 nan 0.000 0.676 11 V N 2.100 122.061 119.914 0.077 0.000 2.966 11 V HA 0.462 4.582 4.120 0.000 0.000 0.317 11 V C 1.375 177.527 176.094 0.096 0.000 1.070 11 V CA -0.997 61.354 62.300 0.085 0.000 1.008 11 V CB 2.009 33.874 31.823 0.070 0.000 1.070 11 V HN 0.546 nan 8.190 nan 0.000 0.457 12 K N 1.334 121.798 120.400 0.107 0.000 2.225 12 K HA 0.242 4.562 4.320 0.000 0.000 0.204 12 K C 0.992 177.683 176.600 0.152 0.000 1.047 12 K CA 0.007 56.365 56.287 0.118 0.000 0.970 12 K CB 0.147 32.718 32.500 0.118 0.000 0.939 12 K HN 0.498 nan 8.250 nan 0.000 0.472 13 R N 0.662 121.257 120.500 0.158 0.000 1.619 13 R HA -0.176 4.164 4.340 0.000 0.000 0.059 13 R C -0.796 175.653 176.300 0.249 0.000 0.951 13 R CA 2.120 58.339 56.100 0.199 0.000 1.904 13 R CB -2.503 27.983 30.300 0.311 0.000 0.286 13 R HN 0.665 nan 8.270 nan 0.000 0.719 14 D N -1.787 118.770 120.400 0.261 0.000 10.657 14 D HA -0.169 4.471 4.640 0.000 0.000 0.325 14 D C -0.551 175.898 176.300 0.249 0.000 3.084 14 D CA 1.467 55.606 54.000 0.232 0.000 2.723 14 D CB -0.767 40.174 40.800 0.235 0.000 1.185 14 D HN 0.286 nan 8.370 nan 0.000 0.923 15 W N 0.960 122.230 121.300 -0.051 0.000 2.436 15 W HA 0.658 5.318 4.660 0.000 0.000 0.347 15 W C 0.257 176.598 176.519 -0.297 0.000 1.136 15 W CA 0.029 57.368 57.345 -0.010 0.000 1.286 15 W CB 0.784 30.199 29.460 -0.075 0.000 1.253 15 W HN 0.348 nan 8.180 nan 0.000 0.617 16 Y N -0.613 119.847 120.300 0.267 0.000 2.705 16 Y HA 0.588 5.138 4.550 0.000 0.000 0.332 16 Y C -0.905 175.060 175.900 0.109 0.000 1.221 16 Y CA -1.432 56.752 58.100 0.140 0.000 1.059 16 Y CB 1.525 40.022 38.460 0.061 0.000 1.298 16 Y HN -0.081 nan 8.280 nan 0.000 0.459 17 V N 2.201 122.248 119.914 0.222 0.000 2.509 17 V HA 0.430 4.550 4.120 0.000 0.000 0.289 17 V C -1.242 174.902 176.094 0.084 0.000 1.026 17 V CA -0.626 61.723 62.300 0.081 0.000 0.872 17 V CB 1.586 33.378 31.823 -0.052 0.000 1.017 17 V HN 0.535 nan 8.190 nan 0.000 0.436 18 V N 3.734 123.692 119.914 0.074 0.000 2.769 18 V HA 0.711 4.831 4.120 0.000 0.000 0.312 18 V C -1.051 175.075 176.094 0.054 0.000 1.058 18 V CA -0.285 62.049 62.300 0.057 0.000 0.952 18 V CB 2.361 34.207 31.823 0.038 0.000 1.019 18 V HN 0.923 nan 8.190 nan 0.000 0.445 19 D N 4.147 124.576 120.400 0.049 0.000 2.408 19 D HA 0.579 5.219 4.640 0.000 0.000 0.243 19 D C -0.113 176.217 176.300 0.049 0.000 1.075 19 D CA -0.206 53.826 54.000 0.053 0.000 0.832 19 D CB 1.872 42.701 40.800 0.048 0.000 1.162 19 D HN 0.724 nan 8.370 nan 0.000 0.515 20 A N 3.554 126.408 122.820 0.057 0.000 3.260 20 A HA 0.347 4.667 4.320 0.000 0.000 0.268 20 A C 1.024 178.645 177.584 0.062 0.000 1.491 20 A CA -0.327 51.744 52.037 0.057 0.000 1.181 20 A CB -0.237 18.801 19.000 0.063 0.000 1.137 20 A HN 0.580 nan 8.150 nan 0.000 0.642 21 T N -0.034 114.552 114.554 0.053 0.000 3.000 21 T HA 0.078 4.428 4.350 0.000 0.000 0.233 21 T C 2.103 176.831 174.700 0.046 0.000 1.036 21 T CA 1.196 63.326 62.100 0.051 0.000 1.333 21 T CB -0.512 68.381 68.868 0.042 0.000 1.048 21 T HN 0.530 nan 8.240 nan 0.000 0.425 22 G N 2.492 111.314 108.800 0.036 0.000 2.559 22 G HA2 -0.063 3.897 3.960 0.000 0.000 0.216 22 G HA3 -0.063 3.897 3.960 0.000 0.000 0.216 22 G C 0.598 175.516 174.900 0.029 0.000 1.126 22 G CA 0.265 45.382 45.100 0.028 0.000 0.778 22 G HN 0.249 nan 8.290 nan 0.000 0.543 23 K N 0.655 121.077 120.400 0.036 0.000 2.494 23 K HA 0.010 4.330 4.320 0.000 0.000 0.273 23 K C 1.542 178.167 176.600 0.043 0.000 0.970 23 K CA 0.852 57.162 56.287 0.038 0.000 0.963 23 K CB 0.387 32.914 32.500 0.044 0.000 0.913 23 K HN 0.236 nan 8.250 nan 0.000 0.502 24 T N -0.953 113.624 114.554 0.039 0.000 3.086 24 T HA 0.084 4.434 4.350 0.000 0.000 0.250 24 T C 0.816 175.554 174.700 0.063 0.000 1.074 24 T CA -0.553 61.569 62.100 0.037 0.000 0.988 24 T CB -0.124 68.756 68.868 0.020 0.000 0.988 24 T HN 0.495 nan 8.240 nan 0.000 0.530 25 L N 0.084 121.355 121.223 0.079 0.000 0.590 25 L HA -0.172 4.168 4.340 0.000 0.000 0.356 25 L C 1.066 177.986 176.870 0.084 0.000 1.004 25 L CA 1.685 56.588 54.840 0.104 0.000 1.223 25 L CB -1.359 40.805 42.059 0.176 0.000 0.012 25 L HN 0.901 nan 8.230 nan 0.000 0.094 26 G N 3.586 112.436 108.800 0.083 0.000 4.236 26 G HA2 -0.439 3.521 3.960 0.000 0.000 0.222 26 G HA3 -0.439 3.521 3.960 0.000 0.000 0.222 26 G C 1.063 175.990 174.900 0.044 0.000 1.354 26 G CA 0.910 46.048 45.100 0.064 0.000 0.966 26 G HN 0.894 nan 8.290 nan 0.000 0.624 27 R N 0.705 121.228 120.500 0.038 0.000 2.328 27 R HA 0.269 4.609 4.340 0.000 0.000 0.207 27 R C 2.572 178.886 176.300 0.024 0.000 1.056 27 R CA 1.370 57.486 56.100 0.026 0.000 1.016 27 R CB -0.148 30.165 30.300 0.021 0.000 0.872 27 R HN 0.654 nan 8.270 nan 0.000 0.471 28 L N -2.649 118.593 121.223 0.031 0.000 2.577 28 L HA 0.387 4.727 4.340 0.000 0.000 0.225 28 L C 2.051 178.935 176.870 0.024 0.000 1.053 28 L CA 0.651 55.507 54.840 0.026 0.000 0.866 28 L CB -0.052 42.026 42.059 0.033 0.000 1.132 28 L HN -0.081 nan 8.230 nan 0.000 0.486 29 A N 0.186 123.028 122.820 0.036 0.000 1.940 29 A HA -0.212 4.108 4.320 0.000 0.000 0.219 29 A C 2.362 179.960 177.584 0.023 0.000 1.176 29 A CA 2.372 54.431 52.037 0.037 0.000 0.631 29 A CB -1.331 17.704 19.000 0.057 0.000 0.814 29 A HN 0.574 nan 8.150 nan 0.000 0.446 30 T N -1.008 113.559 114.554 0.021 0.000 2.652 30 T HA -0.226 4.124 4.350 0.000 0.000 0.267 30 T C 1.904 176.605 174.700 0.002 0.000 1.039 30 T CA 2.178 64.285 62.100 0.012 0.000 1.153 30 T CB -0.311 68.564 68.868 0.012 0.000 0.863 30 T HN 0.494 nan 8.240 nan 0.000 0.428 31 E N 0.658 120.860 120.200 0.002 0.000 2.038 31 E HA -0.067 4.283 4.350 0.000 0.000 0.195 31 E C 2.189 178.780 176.600 -0.015 0.000 1.000 31 E CA 1.396 57.794 56.400 -0.004 0.000 0.803 31 E CB -0.837 28.858 29.700 -0.007 0.000 0.750 31 E HN 0.619 nan 8.360 nan 0.000 0.448 32 L N 0.038 121.251 121.223 -0.018 0.000 1.957 32 L HA -0.334 4.006 4.340 0.000 0.000 0.228 32 L C 2.517 179.359 176.870 -0.046 0.000 1.086 32 L CA 1.940 56.759 54.840 -0.036 0.000 0.796 32 L CB -0.932 41.112 42.059 -0.025 0.000 0.900 32 L HN 0.270 nan 8.230 nan 0.000 0.439 33 A N -0.669 122.134 122.820 -0.028 0.000 1.915 33 A HA -0.318 4.002 4.320 0.000 0.000 0.220 33 A C 2.412 179.961 177.584 -0.058 0.000 1.198 33 A CA 2.247 54.266 52.037 -0.031 0.000 0.647 33 A CB -0.775 18.224 19.000 -0.002 0.000 0.825 33 A HN 0.381 nan 8.150 nan 0.000 0.456 34 R N -0.680 119.793 120.500 -0.046 0.000 2.096 34 R HA -0.163 4.177 4.340 0.000 0.000 0.240 34 R C 2.362 178.587 176.300 -0.125 0.000 1.139 34 R CA 2.178 58.240 56.100 -0.064 0.000 0.952 34 R CB -0.404 29.884 30.300 -0.020 0.000 0.854 34 R HN 0.556 nan 8.270 nan 0.000 0.436 35 R N -0.168 120.292 120.500 -0.067 0.000 2.090 35 R HA 0.000 4.340 4.340 0.000 0.000 0.228 35 R C 2.216 178.424 176.300 -0.153 0.000 1.110 35 R CA 0.640 56.707 56.100 -0.054 0.000 0.973 35 R CB -0.286 30.021 30.300 0.012 0.000 0.869 35 R HN 0.105 nan 8.270 nan 0.000 0.440 36 L N 0.410 121.548 121.223 -0.142 0.000 2.083 36 L HA -0.129 4.211 4.340 0.000 0.000 0.209 36 L C 2.074 178.839 176.870 -0.175 0.000 1.083 36 L CA 1.754 56.491 54.840 -0.172 0.000 0.752 36 L CB -0.749 41.224 42.059 -0.143 0.000 0.899 36 L HN 0.215 nan 8.230 nan 0.000 0.433 37 R N -0.541 119.863 120.500 -0.161 0.000 2.310 37 R HA 0.077 4.417 4.340 0.000 0.000 0.202 37 R C 0.951 177.127 176.300 -0.207 0.000 0.933 37 R CA 0.609 56.619 56.100 -0.150 0.000 1.054 37 R CB 0.063 30.298 30.300 -0.107 0.000 0.985 37 R HN 0.412 nan 8.270 nan 0.000 0.489 38 G N 2.164 110.764 108.800 -0.335 0.000 2.283 38 G HA2 -0.347 3.613 3.960 0.000 0.000 0.280 38 G HA3 -0.347 3.613 3.960 0.000 0.000 0.280 38 G C 0.594 175.224 174.900 -0.449 0.000 1.029 38 G CA 0.864 45.650 45.100 -0.523 0.000 0.840 38 G HN 0.330 nan 8.290 nan 0.000 0.505 39 K N 0.274 120.456 120.400 -0.364 0.000 2.442 39 K HA -0.055 4.265 4.320 0.000 0.000 0.198 39 K C 2.081 178.614 176.600 -0.113 0.000 1.042 39 K CA 2.011 58.192 56.287 -0.178 0.000 0.958 39 K CB -0.200 32.234 32.500 -0.109 0.000 0.766 39 K HN 0.858 nan 8.250 nan 0.000 0.474 40 H N -2.082 116.977 119.070 -0.020 0.000 2.431 40 H HA 0.251 4.807 4.556 0.000 0.000 0.295 40 H C 0.693 176.023 175.328 0.004 0.000 1.038 40 H CA 0.369 56.408 56.048 -0.016 0.000 1.360 40 H CB -0.198 29.542 29.762 -0.037 0.000 1.433 40 H HN -0.059 nan 8.280 nan 0.000 0.536 41 K N 0.479 121.083 120.400 0.341 0.000 3.018 41 K HA 0.430 4.750 4.320 0.000 0.000 0.341 41 K C 0.620 177.303 176.600 0.139 0.000 1.018 41 K CA 0.132 56.574 56.287 0.257 0.000 1.146 41 K CB -0.015 32.610 32.500 0.208 0.000 1.160 41 K HN 0.260 nan 8.250 nan 0.000 0.471 42 A N 1.779 124.683 122.820 0.141 0.000 3.197 42 A HA 0.005 4.325 4.320 0.000 0.000 0.263 42 A C 1.010 178.716 177.584 0.204 0.000 1.524 42 A CA -0.077 52.065 52.037 0.176 0.000 1.176 42 A CB -0.530 18.584 19.000 0.189 0.000 1.096 42 A HN 0.655 nan 8.150 nan 0.000 0.655 43 E N 0.199 120.466 120.200 0.111 0.000 2.413 43 E HA -0.251 4.099 4.350 0.000 0.000 0.206 43 E C -0.014 176.653 176.600 0.112 0.000 1.047 43 E CA 0.494 56.927 56.400 0.056 0.000 0.859 43 E CB -0.222 29.471 29.700 -0.011 0.000 0.771 43 E HN 0.782 nan 8.360 nan 0.000 0.527 44 Y N 0.860 121.175 120.300 0.025 0.000 2.813 44 Y HA -0.147 4.403 4.550 0.000 0.000 0.394 44 Y C -0.101 175.702 175.900 -0.162 0.000 1.407 44 Y CA 1.066 59.159 58.100 -0.012 0.000 1.878 44 Y CB -0.285 38.239 38.460 0.106 0.000 1.310 44 Y HN -0.067 nan 8.280 nan 0.000 0.470 45 T N 5.271 119.913 114.554 0.146 0.000 4.405 45 T HA 0.025 4.375 4.350 0.000 0.000 0.146 45 T C -2.139 172.359 174.700 -0.336 0.000 0.492 45 T CA -0.429 61.505 62.100 -0.277 0.000 0.788 45 T CB -0.591 68.013 68.868 -0.439 0.000 1.192 45 T HN 0.410 nan 8.240 nan 0.000 0.456 46 P HA -0.105 nan 4.420 nan 0.000 0.223 46 P C 0.731 178.005 177.300 -0.043 0.000 1.140 46 P CA 1.475 64.540 63.100 -0.060 0.000 0.783 46 P CB -0.232 31.476 31.700 0.013 0.000 0.759 47 H N -4.535 114.531 119.070 -0.007 0.000 2.586 47 H HA 0.380 4.936 4.556 0.000 0.000 0.273 47 H C 0.068 175.382 175.328 -0.024 0.000 0.997 47 H CA -0.371 55.668 56.048 -0.016 0.000 1.177 47 H CB -0.257 29.496 29.762 -0.015 0.000 1.471 47 H HN -0.165 nan 8.280 nan 0.000 0.538 48 V N 1.269 121.012 119.914 -0.284 0.000 2.555 48 V HA 0.107 4.227 4.120 0.000 0.000 0.302 48 V C -0.415 175.609 176.094 -0.116 0.000 1.038 48 V CA -1.084 61.118 62.300 -0.163 0.000 0.887 48 V CB 1.958 33.642 31.823 -0.233 0.000 0.991 48 V HN 0.294 nan 8.190 nan 0.000 0.434 49 D N 3.319 123.678 120.400 -0.069 0.000 2.367 49 D HA 0.116 4.756 4.640 0.000 0.000 0.255 49 D C 0.739 176.999 176.300 -0.067 0.000 1.300 49 D CA 0.103 54.059 54.000 -0.074 0.000 0.959 49 D CB 0.859 41.617 40.800 -0.069 0.000 1.064 49 D HN 0.733 nan 8.370 nan 0.000 0.509 50 T N 0.869 115.377 114.554 -0.076 0.000 3.313 50 T HA 0.543 4.893 4.350 0.000 0.000 0.263 50 T C 0.560 175.219 174.700 -0.068 0.000 0.983 50 T CA -0.849 61.225 62.100 -0.043 0.000 0.963 50 T CB 0.493 69.347 68.868 -0.022 0.000 1.141 50 T HN 0.190 nan 8.240 nan 0.000 0.526 51 G N 0.064 108.801 108.800 -0.106 0.000 2.489 51 G HA2 0.597 4.557 3.960 0.000 0.000 0.327 51 G HA3 0.597 4.557 3.960 0.000 0.000 0.327 51 G C -0.888 173.955 174.900 -0.094 0.000 1.189 51 G CA -0.738 44.278 45.100 -0.140 0.000 0.962 51 G HN 0.220 nan 8.290 nan 0.000 0.486 52 D N -1.070 119.318 120.400 -0.020 0.000 2.369 52 D HA 0.084 4.724 4.640 0.000 0.000 0.241 52 D C -0.356 175.839 176.300 -0.174 0.000 1.271 52 D CA 0.334 54.371 54.000 0.063 0.000 0.942 52 D CB 0.680 41.573 40.800 0.155 0.000 1.129 52 D HN 0.300 nan 8.370 nan 0.000 0.476 53 Y N 0.015 120.152 120.300 -0.272 0.000 2.801 53 Y HA 0.207 4.757 4.550 0.000 0.000 0.318 53 Y C 0.299 175.872 175.900 -0.545 0.000 1.073 53 Y CA -0.738 56.923 58.100 -0.732 0.000 1.360 53 Y CB -0.012 37.356 38.460 -1.819 0.000 1.220 53 Y HN 0.177 nan 8.280 nan 0.000 0.536 54 I N 2.860 123.364 120.570 -0.110 0.000 2.906 54 I HA -0.070 4.100 4.170 0.000 0.000 0.301 54 I C 0.048 176.131 176.117 -0.057 0.000 1.221 54 I CA 0.152 61.446 61.300 -0.011 0.000 1.435 54 I CB -0.280 37.686 38.000 -0.056 0.000 1.345 54 I HN 0.275 nan 8.210 nan 0.000 0.558 55 I N 7.071 127.672 120.570 0.052 0.000 2.439 55 I HA 0.512 4.682 4.170 0.000 0.000 0.285 55 I C -0.402 175.782 176.117 0.111 0.000 1.021 55 I CA -1.013 60.344 61.300 0.095 0.000 1.091 55 I CB 1.356 39.515 38.000 0.266 0.000 1.242 55 I HN 0.202 nan 8.210 nan 0.000 0.439 56 V N 5.686 125.650 119.914 0.083 0.000 3.096 56 V HA 0.012 4.132 4.120 0.000 0.000 0.306 56 V C 0.826 177.014 176.094 0.156 0.000 1.088 56 V CA -0.055 62.298 62.300 0.089 0.000 1.129 56 V CB 1.405 33.263 31.823 0.058 0.000 1.014 56 V HN 0.767 nan 8.190 nan 0.000 0.486 57 L N 2.344 123.644 121.223 0.127 0.000 2.546 57 L HA 0.262 4.602 4.340 0.000 0.000 0.185 57 L C 1.772 178.732 176.870 0.150 0.000 1.247 57 L CA 1.297 56.225 54.840 0.148 0.000 0.848 57 L CB -0.691 41.423 42.059 0.092 0.000 1.133 57 L HN 0.699 nan 8.230 nan 0.000 0.504 58 N N 0.469 119.232 118.700 0.104 0.000 2.085 58 N HA 0.028 4.768 4.740 0.000 0.000 0.191 58 N C 1.263 176.825 175.510 0.087 0.000 1.058 58 N CA 1.831 54.936 53.050 0.092 0.000 0.849 58 N CB -0.470 38.060 38.487 0.072 0.000 1.038 58 N HN 0.456 nan 8.380 nan 0.000 0.434 59 A N 0.033 122.899 122.820 0.077 0.000 3.420 59 A HA -0.252 4.068 4.320 0.000 0.000 0.269 59 A C 1.109 178.728 177.584 0.057 0.000 1.122 59 A CA 2.003 54.080 52.037 0.066 0.000 1.023 59 A CB -2.301 16.731 19.000 0.052 0.000 1.099 59 A HN 0.724 nan 8.150 nan 0.000 0.860 60 D N -1.796 118.641 120.400 0.063 0.000 2.407 60 D HA 0.114 4.754 4.640 0.000 0.000 0.208 60 D C 1.006 177.357 176.300 0.085 0.000 1.083 60 D CA 0.651 54.685 54.000 0.057 0.000 0.844 60 D CB -0.047 40.780 40.800 0.045 0.000 0.967 60 D HN 0.558 nan 8.370 nan 0.000 0.506 61 K N 0.886 121.339 120.400 0.088 0.000 2.469 61 K HA 0.167 4.487 4.320 0.000 0.000 0.204 61 K C 0.135 176.793 176.600 0.096 0.000 1.047 61 K CA -0.257 56.083 56.287 0.087 0.000 1.072 61 K CB 2.438 34.976 32.500 0.063 0.000 0.863 61 K HN -0.056 nan 8.250 nan 0.000 0.530 62 V N 1.649 121.637 119.914 0.124 0.000 2.637 62 V HA 0.329 4.449 4.120 0.000 0.000 0.296 62 V C 0.103 176.280 176.094 0.137 0.000 1.046 62 V CA -0.228 62.148 62.300 0.127 0.000 1.066 62 V CB 0.619 32.530 31.823 0.146 0.000 0.968 62 V HN 0.326 nan 8.190 nan 0.000 0.483 63 A N 5.056 127.919 122.820 0.072 0.000 2.296 63 A HA 0.570 4.890 4.320 0.000 0.000 0.264 63 A C 0.717 178.294 177.584 -0.011 0.000 1.097 63 A CA 0.402 52.443 52.037 0.007 0.000 0.811 63 A CB 1.465 20.462 19.000 -0.006 0.000 1.072 63 A HN 1.476 nan 8.150 nan 0.000 0.495 64 V N -0.759 119.076 119.914 -0.133 0.000 3.368 64 V HA 0.291 4.411 4.120 0.000 0.000 0.255 64 V C 0.626 176.653 176.094 -0.112 0.000 1.466 64 V CA 1.627 63.837 62.300 -0.150 0.000 1.095 64 V CB -0.535 30.995 31.823 -0.489 0.000 0.899 64 V HN 1.592 nan 8.190 nan 0.000 0.440 65 T N -0.800 113.680 114.554 -0.122 0.000 0.541 65 T HA 0.178 4.528 4.350 0.000 0.000 0.774 65 T C 0.526 175.173 174.700 -0.089 0.000 0.992 65 T CA 0.558 62.609 62.100 -0.081 0.000 4.077 65 T CB -1.292 67.550 68.868 -0.045 0.000 2.303 65 T HN 2.305 nan 8.240 nan 0.000 0.398 66 G N 2.208 110.971 108.800 -0.061 0.000 2.606 66 G HA2 -0.317 3.643 3.960 0.000 0.000 0.285 66 G HA3 -0.317 3.643 3.960 0.000 0.000 0.285 66 G C 0.530 175.389 174.900 -0.069 0.000 1.311 66 G CA 0.739 45.807 45.100 -0.053 0.000 0.922 66 G HN 1.057 nan 8.290 nan 0.000 0.559 67 N N 0.547 119.215 118.700 -0.053 0.000 2.383 67 N HA 0.004 4.744 4.740 0.000 0.000 0.192 67 N C 2.102 177.573 175.510 -0.064 0.000 1.141 67 N CA 0.706 53.724 53.050 -0.052 0.000 0.851 67 N CB -0.027 38.444 38.487 -0.028 0.000 0.976 67 N HN 0.589 nan 8.380 nan 0.000 0.465 68 K N 0.838 121.186 120.400 -0.086 0.000 2.107 68 K HA -0.218 4.102 4.320 0.000 0.000 0.211 68 K C 1.876 178.401 176.600 -0.126 0.000 1.049 68 K CA 1.219 57.454 56.287 -0.086 0.000 0.927 68 K CB -0.083 32.351 32.500 -0.111 0.000 0.714 68 K HN 0.004 nan 8.250 nan 0.000 0.452 69 R N 0.598 120.929 120.500 -0.281 0.000 2.154 69 R HA -0.166 4.174 4.340 0.000 0.000 0.248 69 R C 2.032 178.327 176.300 -0.009 0.000 1.155 69 R CA 2.371 58.274 56.100 -0.328 0.000 0.979 69 R CB -0.261 29.883 30.300 -0.259 0.000 0.869 69 R HN 0.524 nan 8.270 nan 0.000 0.452 70 T N -5.343 109.211 114.554 0.000 0.000 2.955 70 T HA 0.160 4.510 4.350 0.000 0.000 0.251 70 T C 0.533 175.260 174.700 0.045 0.000 1.002 70 T CA 0.004 62.131 62.100 0.044 0.000 0.970 70 T CB 0.279 69.159 68.868 0.020 0.000 1.091 70 T HN -0.040 nan 8.240 nan 0.000 0.495 71 D N 1.297 121.711 120.400 0.024 0.000 2.395 71 D HA 0.307 4.947 4.640 0.000 0.000 0.226 71 D C 0.673 176.987 176.300 0.022 0.000 1.146 71 D CA -0.086 53.926 54.000 0.020 0.000 0.830 71 D CB 0.214 41.017 40.800 0.004 0.000 0.958 71 D HN 0.138 nan 8.370 nan 0.000 0.501 72 K N 0.140 120.577 120.400 0.062 0.000 2.233 72 K HA 0.228 4.548 4.320 0.000 0.000 0.239 72 K C 1.126 177.695 176.600 -0.051 0.000 1.064 72 K CA -0.116 56.197 56.287 0.043 0.000 0.884 72 K CB 0.839 33.495 32.500 0.260 0.000 1.166 72 K HN -0.032 nan 8.250 nan 0.000 0.512 73 V N -2.803 116.980 119.914 -0.218 0.000 4.791 73 V HA 0.319 4.439 4.120 0.000 0.000 0.158 73 V C -0.372 175.506 176.094 -0.360 0.000 1.013 73 V CA -0.356 61.742 62.300 -0.336 0.000 1.393 73 V CB -0.979 30.719 31.823 -0.208 0.000 2.056 73 V HN 0.729 nan 8.190 nan 0.000 0.477 74 Y N 0.014 120.180 120.300 -0.223 0.000 2.916 74 Y HA -0.134 4.416 4.550 0.000 0.000 0.095 74 Y C -0.564 175.220 175.900 -0.194 0.000 2.013 74 Y CA -0.016 57.998 58.100 -0.143 0.000 1.039 74 Y CB -2.176 36.210 38.460 -0.122 0.000 1.689 74 Y HN 0.508 nan 8.280 nan 0.000 0.322 75 Y N 2.071 122.482 120.300 0.185 0.000 2.488 75 Y HA 0.741 5.292 4.550 0.000 0.000 0.325 75 Y C 0.705 176.754 175.900 0.248 0.000 1.204 75 Y CA -0.448 57.754 58.100 0.169 0.000 1.229 75 Y CB 1.419 39.922 38.460 0.072 0.000 1.274 75 Y HN 0.436 nan 8.280 nan 0.000 0.493 76 H N -0.396 118.821 119.070 0.245 0.000 3.139 76 H HA 0.212 4.768 4.556 0.000 0.000 0.325 76 H C -2.290 173.157 175.328 0.200 0.000 1.146 76 H CA -0.750 55.404 56.048 0.177 0.000 1.351 76 H CB 0.465 30.300 29.762 0.122 0.000 2.005 76 H HN 0.974 nan 8.280 nan 0.000 0.517 77 H N 2.660 121.676 119.070 -0.091 0.000 2.458 77 H HA 0.175 4.731 4.556 0.000 0.000 0.330 77 H C 1.087 176.375 175.328 -0.065 0.000 1.111 77 H CA 0.128 56.095 56.048 -0.136 0.000 1.245 77 H CB 1.888 31.630 29.762 -0.035 0.000 1.456 77 H HN 0.838 nan 8.280 nan 0.000 0.488 78 T N 1.030 115.665 114.554 0.135 0.000 2.951 78 T HA 0.058 4.408 4.350 0.000 0.000 0.268 78 T C 1.448 176.145 174.700 -0.004 0.000 1.073 78 T CA 1.037 63.177 62.100 0.067 0.000 1.134 78 T CB -0.061 68.846 68.868 0.065 0.000 0.884 78 T HN 0.911 nan 8.240 nan 0.000 0.479 79 G N 0.166 108.713 108.800 -0.422 0.000 2.179 79 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 79 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 79 G C -0.009 174.720 174.900 -0.286 0.000 0.990 79 G CA 0.201 45.032 45.100 -0.449 0.000 0.646 79 G HN 0.743 nan 8.290 nan 0.000 0.517 80 H N -1.065 117.872 119.070 -0.223 0.000 3.330 80 H HA 0.718 5.274 4.556 0.000 0.000 0.229 80 H C 1.916 177.282 175.328 0.063 0.000 1.635 80 H CA -0.239 55.779 56.048 -0.049 0.000 1.676 80 H CB 0.044 29.800 29.762 -0.009 0.000 1.440 80 H HN 0.079 nan 8.280 nan 0.000 0.967 81 I N -0.258 120.441 120.570 0.215 0.000 3.016 81 I HA -0.370 3.800 4.170 0.000 0.000 0.191 81 I C 1.736 177.954 176.117 0.169 0.000 0.870 81 I CA 2.759 64.146 61.300 0.144 0.000 1.180 81 I CB -0.623 37.441 38.000 0.108 0.000 0.901 81 I HN 0.693 nan 8.210 nan 0.000 0.345 82 G N -1.721 107.164 108.800 0.142 0.000 2.641 82 G HA2 0.324 4.284 3.960 0.000 0.000 0.207 82 G HA3 0.324 4.284 3.960 0.000 0.000 0.207 82 G C 1.155 176.072 174.900 0.028 0.000 1.137 82 G CA 0.748 45.887 45.100 0.065 0.000 0.824 82 G HN 0.993 nan 8.290 nan 0.000 0.547 83 G N 1.285 110.162 108.800 0.128 0.000 2.699 83 G HA2 -0.338 3.622 3.960 0.000 0.000 0.347 83 G HA3 -0.338 3.622 3.960 0.000 0.000 0.347 83 G C 0.838 175.675 174.900 -0.105 0.000 1.225 83 G CA 1.104 46.285 45.100 0.135 0.000 0.973 83 G HN 1.514 nan 8.290 nan 0.000 0.551 84 I N 0.880 121.260 120.570 -0.316 0.000 3.738 84 I HA -0.181 3.989 4.170 0.000 0.000 0.126 84 I C 0.525 176.575 176.117 -0.110 0.000 1.027 84 I CA 1.171 62.288 61.300 -0.305 0.000 2.739 84 I CB -0.961 36.806 38.000 -0.388 0.000 1.336 84 I HN 0.571 nan 8.210 nan 0.000 0.342 85 K N 6.369 126.664 120.400 -0.175 0.000 2.098 85 K HA 0.612 4.932 4.320 0.000 0.000 0.261 85 K C 0.030 176.713 176.600 0.139 0.000 0.987 85 K CA -0.654 55.616 56.287 -0.029 0.000 0.916 85 K CB 1.069 33.553 32.500 -0.027 0.000 1.039 85 K HN 0.637 nan 8.250 nan 0.000 0.455 86 Q N -0.021 119.848 119.800 0.114 0.000 2.484 86 Q HA 0.803 5.143 4.340 0.000 0.000 0.285 86 Q C -1.607 174.388 176.000 -0.009 0.000 1.097 86 Q CA -1.424 54.369 55.803 -0.017 0.000 0.802 86 Q CB 2.294 30.884 28.738 -0.247 0.000 1.444 86 Q HN 0.548 nan 8.270 nan 0.000 0.429 87 A N 1.148 123.943 122.820 -0.041 0.000 2.485 87 A HA 0.450 4.770 4.320 0.000 0.000 0.285 87 A C -0.542 177.075 177.584 0.054 0.000 1.045 87 A CA -0.466 51.571 52.037 -0.001 0.000 0.792 87 A CB 1.839 20.830 19.000 -0.016 0.000 1.307 87 A HN 0.672 nan 8.150 nan 0.000 0.406 88 T N 0.832 115.420 114.554 0.057 0.000 2.802 88 T HA 0.307 4.657 4.350 0.000 0.000 0.305 88 T C 1.295 176.125 174.700 0.216 0.000 1.053 88 T CA 0.399 62.583 62.100 0.139 0.000 1.058 88 T CB -0.079 68.850 68.868 0.101 0.000 0.988 88 T HN 0.688 nan 8.240 nan 0.000 0.539 89 F N 1.751 121.804 119.950 0.171 0.000 2.045 89 F HA -0.184 4.343 4.527 0.000 0.000 0.297 89 F C 2.326 178.155 175.800 0.048 0.000 1.114 89 F CA 2.559 60.653 58.000 0.157 0.000 1.207 89 F CB -0.399 38.687 39.000 0.143 0.000 0.964 89 F HN 0.834 nan 8.300 nan 0.000 0.486 90 E N -0.094 120.314 120.200 0.348 0.000 2.055 90 E HA -0.332 4.018 4.350 0.000 0.000 0.209 90 E C 2.054 178.699 176.600 0.074 0.000 1.036 90 E CA 2.157 58.679 56.400 0.203 0.000 0.849 90 E CB -0.599 29.181 29.700 0.133 0.000 0.767 90 E HN 0.586 nan 8.360 nan 0.000 0.461 91 E N 0.280 120.504 120.200 0.041 0.000 2.065 91 E HA -0.225 4.125 4.350 0.000 0.000 0.201 91 E C 2.107 178.661 176.600 -0.077 0.000 1.016 91 E CA 1.375 57.769 56.400 -0.011 0.000 0.818 91 E CB -0.131 29.565 29.700 -0.007 0.000 0.749 91 E HN 0.205 nan 8.360 nan 0.000 0.453 92 M N -0.067 119.442 119.600 -0.151 0.000 2.260 92 M HA -0.149 4.331 4.480 0.000 0.000 0.261 92 M C 2.176 178.314 176.300 -0.270 0.000 1.066 92 M CA 1.061 56.184 55.300 -0.296 0.000 1.082 92 M CB -0.480 31.780 32.600 -0.566 0.000 1.388 92 M HN 0.148 nan 8.290 nan 0.000 0.419 93 I N 0.036 120.489 120.570 -0.195 0.000 2.400 93 I HA -0.033 4.137 4.170 0.000 0.000 0.248 93 I C 2.389 178.475 176.117 -0.052 0.000 1.109 93 I CA 0.887 62.117 61.300 -0.116 0.000 1.425 93 I CB -0.666 37.339 38.000 0.008 0.000 1.094 93 I HN 0.175 nan 8.210 nan 0.000 0.425 94 A N 0.867 123.670 122.820 -0.029 0.000 2.032 94 A HA -0.142 4.178 4.320 0.000 0.000 0.221 94 A C 0.858 178.424 177.584 -0.029 0.000 1.165 94 A CA 1.351 53.380 52.037 -0.015 0.000 0.645 94 A CB -0.638 18.359 19.000 -0.006 0.000 0.807 94 A HN 0.525 nan 8.150 nan 0.000 0.453 95 R N -2.969 117.498 120.500 -0.056 0.000 2.510 95 R HA 0.638 4.978 4.340 0.000 0.000 0.287 95 R C -0.517 175.730 176.300 -0.090 0.000 1.084 95 R CA -0.805 55.260 56.100 -0.059 0.000 0.934 95 R CB 0.591 30.860 30.300 -0.051 0.000 1.201 95 R HN 0.184 nan 8.270 nan 0.000 0.431 96 R N 1.413 121.868 120.500 -0.076 0.000 3.076 96 R HA -0.106 4.234 4.340 0.000 0.000 0.261 96 R C -2.036 174.188 176.300 -0.128 0.000 0.930 96 R CA 0.142 56.187 56.100 -0.090 0.000 0.649 96 R CB -1.081 29.158 30.300 -0.101 0.000 1.350 96 R HN 0.553 nan 8.270 nan 0.000 0.453 97 P HA -0.116 nan 4.420 nan 0.000 0.223 97 P C 0.653 177.882 177.300 -0.119 0.000 1.151 97 P CA 0.935 63.955 63.100 -0.133 0.000 0.787 97 P CB 0.298 31.959 31.700 -0.065 0.000 0.788 98 E N -0.009 120.144 120.200 -0.078 0.000 2.085 98 E HA -0.174 4.176 4.350 0.000 0.000 0.194 98 E C 1.951 178.516 176.600 -0.058 0.000 0.994 98 E CA 1.135 57.504 56.400 -0.053 0.000 0.801 98 E CB -0.722 28.949 29.700 -0.048 0.000 0.743 98 E HN 0.262 nan 8.360 nan 0.000 0.453 99 R N 0.445 120.887 120.500 -0.097 0.000 2.200 99 R HA -0.093 4.247 4.340 0.000 0.000 0.234 99 R C 2.183 178.395 176.300 -0.147 0.000 1.127 99 R CA 1.067 57.103 56.100 -0.106 0.000 0.989 99 R CB -0.548 29.650 30.300 -0.169 0.000 0.869 99 R HN 0.124 nan 8.270 nan 0.000 0.459 100 V N 1.374 121.156 119.914 -0.220 0.000 2.358 100 V HA -0.209 3.911 4.120 0.000 0.000 0.246 100 V C 2.237 178.314 176.094 -0.028 0.000 1.047 100 V CA 1.463 63.622 62.300 -0.234 0.000 1.035 100 V CB -0.284 31.322 31.823 -0.362 0.000 0.658 100 V HN 0.224 nan 8.190 nan 0.000 0.452 101 I N -0.476 120.091 120.570 -0.005 0.000 2.584 101 I HA -0.046 4.124 4.170 0.000 0.000 0.255 101 I C 2.343 178.512 176.117 0.087 0.000 1.145 101 I CA 0.943 62.272 61.300 0.050 0.000 1.462 101 I CB -1.115 36.907 38.000 0.036 0.000 1.102 101 I HN 0.430 nan 8.210 nan 0.000 0.433 102 E N 1.540 121.802 120.200 0.103 0.000 1.998 102 E HA -0.225 4.125 4.350 0.000 0.000 0.196 102 E C 2.196 178.960 176.600 0.273 0.000 1.003 102 E CA 1.739 58.304 56.400 0.275 0.000 0.829 102 E CB -0.353 29.529 29.700 0.302 0.000 0.777 102 E HN 0.504 nan 8.360 nan 0.000 0.460 103 I N -0.264 120.371 120.570 0.109 0.000 2.399 103 I HA -0.209 3.961 4.170 0.000 0.000 0.254 103 I C 2.172 178.349 176.117 0.099 0.000 1.146 103 I CA 1.639 62.970 61.300 0.051 0.000 1.412 103 I CB -0.304 37.721 38.000 0.042 0.000 1.076 103 I HN -0.013 nan 8.210 nan 0.000 0.432 104 A N 1.656 124.552 122.820 0.127 0.000 1.841 104 A HA -0.096 4.224 4.320 0.000 0.000 0.214 104 A C 2.449 180.099 177.584 0.110 0.000 1.195 104 A CA 2.739 54.850 52.037 0.124 0.000 0.611 104 A CB -1.406 17.669 19.000 0.124 0.000 0.835 104 A HN 0.609 nan 8.150 nan 0.000 0.443 105 V N -1.875 118.120 119.914 0.136 0.000 2.667 105 V HA -0.090 4.030 4.120 0.000 0.000 0.252 105 V C 2.151 178.352 176.094 0.178 0.000 1.065 105 V CA 2.541 64.922 62.300 0.134 0.000 1.083 105 V CB -0.823 31.070 31.823 0.115 0.000 0.692 105 V HN 0.409 nan 8.190 nan 0.000 0.468 106 K N 2.038 122.563 120.400 0.209 0.000 2.283 106 K HA 0.087 4.407 4.320 0.000 0.000 0.202 106 K C 1.950 178.555 176.600 0.008 0.000 1.048 106 K CA 1.651 57.970 56.287 0.054 0.000 0.948 106 K CB -0.899 31.458 32.500 -0.237 0.000 0.742 106 K HN 0.534 nan 8.250 nan 0.000 0.458 107 G N -0.003 108.820 108.800 0.037 0.000 2.426 107 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 107 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 107 G C 1.342 176.258 174.900 0.026 0.000 1.156 107 G CA 0.462 45.577 45.100 0.025 0.000 0.802 107 G HN 0.156 nan 8.290 nan 0.000 0.534 108 M N 0.512 120.136 119.600 0.039 0.000 2.117 108 M HA 0.143 4.623 4.480 0.000 0.000 0.262 108 M C 1.395 177.707 176.300 0.020 0.000 1.065 108 M CA 0.485 55.802 55.300 0.028 0.000 1.114 108 M CB -1.198 31.421 32.600 0.032 0.000 1.361 108 M HN 0.032 nan 8.290 nan 0.000 0.408 109 L N 1.864 123.106 121.223 0.033 0.000 2.492 109 L HA 0.016 4.356 4.340 0.000 0.000 0.280 109 L C -1.642 175.232 176.870 0.006 0.000 1.240 109 L CA -1.076 53.779 54.840 0.024 0.000 0.831 109 L CB -0.383 41.710 42.059 0.057 0.000 1.100 109 L HN 0.070 nan 8.230 nan 0.000 0.505 110 P HA 0.260 nan 4.420 nan 0.000 0.281 110 P C -0.571 176.725 177.300 -0.007 0.000 1.281 110 P CA -0.619 62.477 63.100 -0.005 0.000 0.811 110 P CB 1.195 32.890 31.700 -0.008 0.000 1.154 111 K N -0.547 119.849 120.400 -0.007 0.000 2.308 111 K HA -0.233 4.087 4.320 0.000 0.000 0.107 111 K C 1.438 178.030 176.600 -0.013 0.000 1.310 111 K CA 2.287 58.569 56.287 -0.008 0.000 0.644 111 K CB -2.109 30.390 32.500 -0.003 0.000 0.481 111 K HN 0.755 nan 8.250 nan 0.000 1.032 112 G N -2.312 106.480 108.800 -0.012 0.000 2.675 112 G HA2 0.131 4.091 3.960 0.000 0.000 0.202 112 G HA3 0.131 4.091 3.960 0.000 0.000 0.202 112 G C -1.757 173.136 174.900 -0.012 0.000 1.252 112 G CA 0.327 45.416 45.100 -0.019 0.000 0.627 112 G HN 0.452 nan 8.290 nan 0.000 0.921 113 P HA -0.061 nan 4.420 nan 0.000 0.215 113 P C 1.863 179.167 177.300 0.006 0.000 1.157 113 P CA 0.905 64.005 63.100 0.001 0.000 0.874 113 P CB 0.157 31.859 31.700 0.002 0.000 0.790 114 L N -0.530 120.697 121.223 0.007 0.000 2.307 114 L HA 0.277 4.617 4.340 0.000 0.000 0.211 114 L C 2.479 179.351 176.870 0.003 0.000 1.099 114 L CA 1.609 56.453 54.840 0.007 0.000 0.816 114 L CB -1.421 40.646 42.059 0.012 0.000 0.952 114 L HN -0.070 nan 8.230 nan 0.000 0.455 115 G N -0.543 108.259 108.800 0.003 0.000 2.421 115 G HA2 -0.335 3.625 3.960 0.000 0.000 0.216 115 G HA3 -0.335 3.625 3.960 0.000 0.000 0.216 115 G C 1.728 176.647 174.900 0.032 0.000 1.171 115 G CA 0.773 45.878 45.100 0.008 0.000 0.775 115 G HN 0.335 nan 8.290 nan 0.000 0.543 116 R N 1.119 121.629 120.500 0.017 0.000 2.148 116 R HA 0.159 4.499 4.340 0.000 0.000 0.227 116 R C 2.587 178.937 176.300 0.083 0.000 1.103 116 R CA 1.570 57.692 56.100 0.037 0.000 0.983 116 R CB -0.645 29.650 30.300 -0.008 0.000 0.874 116 R HN 0.242 nan 8.270 nan 0.000 0.451 117 A N -0.091 122.753 122.820 0.039 0.000 2.015 117 A HA -0.059 4.261 4.320 0.000 0.000 0.219 117 A C 1.946 179.522 177.584 -0.013 0.000 1.163 117 A CA 1.451 53.500 52.037 0.020 0.000 0.646 117 A CB -0.320 18.684 19.000 0.007 0.000 0.806 117 A HN 0.407 nan 8.150 nan 0.000 0.448 118 M N -2.389 117.205 119.600 -0.011 0.000 2.509 118 M HA 0.179 4.659 4.480 0.000 0.000 0.250 118 M C 1.711 177.974 176.300 -0.063 0.000 1.132 118 M CA 0.470 55.724 55.300 -0.077 0.000 1.080 118 M CB -0.023 32.535 32.600 -0.070 0.000 1.408 118 M HN 0.502 nan 8.290 nan 0.000 0.484 119 F N 2.113 121.997 119.950 -0.111 0.000 2.335 119 F HA -0.024 4.503 4.527 0.000 0.000 0.296 119 F C 2.336 178.075 175.800 -0.101 0.000 1.091 119 F CA 1.155 59.097 58.000 -0.096 0.000 1.399 119 F CB 0.047 39.010 39.000 -0.062 0.000 1.067 119 F HN -0.006 nan 8.300 nan 0.000 0.520 120 R N 0.407 120.913 120.500 0.010 0.000 2.285 120 R HA -0.056 4.284 4.340 0.000 0.000 0.213 120 R C 1.397 177.588 176.300 -0.182 0.000 1.068 120 R CA 1.099 57.169 56.100 -0.050 0.000 1.004 120 R CB -0.731 29.604 30.300 0.058 0.000 0.873 120 R HN 0.271 nan 8.270 nan 0.000 0.467 121 K N 1.035 121.231 120.400 -0.340 0.000 2.487 121 K HA 0.100 4.420 4.320 0.000 0.000 0.192 121 K C 0.254 176.552 176.600 -0.504 0.000 1.027 121 K CA 0.127 56.042 56.287 -0.619 0.000 1.054 121 K CB 0.139 32.043 32.500 -0.994 0.000 0.824 121 K HN 0.151 nan 8.250 nan 0.000 0.510 122 L N 0.339 121.299 121.223 -0.440 0.000 2.346 122 L HA 0.375 4.715 4.340 0.000 0.000 0.276 122 L C -0.542 176.128 176.870 -0.335 0.000 1.006 122 L CA -0.670 53.932 54.840 -0.396 0.000 0.817 122 L CB 1.310 43.085 42.059 -0.473 0.000 1.272 122 L HN -0.277 nan 8.230 nan 0.000 0.421 123 K N 2.361 122.666 120.400 -0.157 0.000 2.264 123 K HA 0.732 5.052 4.320 0.000 0.000 0.272 123 K C 0.080 176.622 176.600 -0.096 0.000 1.003 123 K CA 0.338 56.573 56.287 -0.087 0.000 1.266 123 K CB 0.764 33.351 32.500 0.144 0.000 1.820 123 K HN 0.527 nan 8.250 nan 0.000 0.818 124 V N -5.460 114.409 119.914 -0.076 0.000 5.995 124 V HA 0.308 4.428 4.120 0.000 0.000 0.094 124 V C -0.824 175.351 176.094 0.135 0.000 1.062 124 V CA -0.676 61.620 62.300 -0.007 0.000 0.844 124 V CB -0.865 30.919 31.823 -0.065 0.000 1.188 124 V HN 0.529 nan 8.190 nan 0.000 0.695 125 Y N -0.176 120.161 120.300 0.062 0.000 2.503 125 Y HA 0.025 4.575 4.550 0.000 0.000 0.021 125 Y C 1.400 177.323 175.900 0.039 0.000 1.699 125 Y CA 0.566 58.701 58.100 0.058 0.000 1.421 125 Y CB -1.590 36.922 38.460 0.087 0.000 2.066 125 Y HN 0.751 nan 8.280 nan 0.000 0.253 126 A N 0.992 123.952 122.820 0.233 0.000 1.840 126 A HA 0.447 4.767 4.320 0.000 0.000 0.214 126 A C 1.142 178.793 177.584 0.111 0.000 1.198 126 A CA 1.781 53.894 52.037 0.126 0.000 0.608 126 A CB -0.587 18.471 19.000 0.096 0.000 0.839 126 A HN 2.101 nan 8.150 nan 0.000 0.443 127 G N -1.434 107.434 108.800 0.113 0.000 1.843 127 G HA2 0.385 4.345 3.960 0.000 0.000 0.278 127 G HA3 0.385 4.345 3.960 0.000 0.000 0.278 127 G C -0.559 174.374 174.900 0.056 0.000 1.708 127 G CA -0.143 45.006 45.100 0.083 0.000 0.918 127 G HN 0.428 nan 8.290 nan 0.000 0.661 128 N N 0.218 118.951 118.700 0.055 0.000 2.758 128 N HA -0.149 4.591 4.740 0.000 0.000 0.248 128 N C -0.456 175.055 175.510 0.001 0.000 1.076 128 N CA 1.983 55.055 53.050 0.036 0.000 0.696 128 N CB -0.529 37.974 38.487 0.028 0.000 0.979 128 N HN 1.020 nan 8.380 nan 0.000 0.550 129 E N -0.125 120.052 120.200 -0.039 0.000 2.639 129 E HA 0.149 4.499 4.350 0.000 0.000 0.378 129 E C -0.592 175.721 176.600 -0.478 0.000 1.002 129 E CA -0.632 55.668 56.400 -0.165 0.000 0.747 129 E CB -0.073 29.559 29.700 -0.112 0.000 1.571 129 E HN 0.390 nan 8.360 nan 0.000 0.382 130 H N 1.109 119.793 119.070 -0.644 0.000 2.481 130 H HA 0.500 5.056 4.556 0.000 0.000 0.333 130 H C -0.841 174.096 175.328 -0.652 0.000 1.066 130 H CA -1.054 54.295 56.048 -1.165 0.000 1.209 130 H CB 1.141 30.559 29.762 -0.573 0.000 1.445 130 H HN 0.128 nan 8.280 nan 0.000 0.488 131 N N 2.407 120.658 118.700 -0.749 0.000 2.484 131 N HA 0.014 4.754 4.740 0.000 0.000 0.245 131 N C -0.282 174.950 175.510 -0.463 0.000 1.184 131 N CA -0.021 52.732 53.050 -0.495 0.000 0.884 131 N CB -0.258 38.064 38.487 -0.276 0.000 1.182 131 N HN 0.574 nan 8.380 nan 0.000 0.493 132 H N -1.269 117.748 119.070 -0.088 0.000 2.567 132 H HA 0.348 4.904 4.556 0.000 0.000 0.267 132 H C 1.334 176.607 175.328 -0.091 0.000 1.148 132 H CA -0.357 55.692 56.048 0.002 0.000 1.031 132 H CB 0.290 30.160 29.762 0.179 0.000 1.691 132 H HN 0.202 nan 8.280 nan 0.000 0.588 133 A N 1.262 123.990 122.820 -0.152 0.000 1.986 133 A HA -0.180 4.140 4.320 0.000 0.000 0.220 133 A C 2.480 180.003 177.584 -0.102 0.000 1.171 133 A CA 1.661 53.638 52.037 -0.100 0.000 0.640 133 A CB -0.531 18.349 19.000 -0.200 0.000 0.811 133 A HN 0.399 nan 8.150 nan 0.000 0.451 134 A N -1.646 121.096 122.820 -0.131 0.000 2.234 134 A HA -0.079 4.241 4.320 0.000 0.000 0.216 134 A C 1.833 179.280 177.584 -0.229 0.000 1.167 134 A CA 1.740 53.688 52.037 -0.148 0.000 0.698 134 A CB -0.291 18.635 19.000 -0.124 0.000 0.779 134 A HN 0.541 nan 8.150 nan 0.000 0.475 135 Q N -1.169 118.429 119.800 -0.336 0.000 2.352 135 Q HA 0.140 4.480 4.340 0.000 0.000 0.212 135 Q C -0.197 175.584 176.000 -0.364 0.000 0.888 135 Q CA 0.261 55.726 55.803 -0.563 0.000 0.934 135 Q CB 0.131 28.078 28.738 -1.318 0.000 1.093 135 Q HN 0.720 nan 8.270 nan 0.000 0.523 136 Q N 0.001 119.686 119.800 -0.191 0.000 2.454 136 Q HA -0.173 4.167 4.340 0.000 0.000 0.341 136 Q C -2.251 173.705 176.000 -0.073 0.000 1.437 136 Q CA -0.001 55.743 55.803 -0.097 0.000 0.935 136 Q CB -1.684 26.997 28.738 -0.095 0.000 1.164 136 Q HN 0.228 nan 8.270 nan 0.000 0.373 137 P HA 0.049 nan 4.420 nan 0.000 0.279 137 P C -0.514 176.773 177.300 -0.020 0.000 1.239 137 P CA -0.042 63.077 63.100 0.030 0.000 0.789 137 P CB 0.734 32.519 31.700 0.140 0.000 0.933 138 Q N 1.011 120.746 119.800 -0.108 0.000 2.274 138 Q HA 0.336 4.676 4.340 0.000 0.000 0.256 138 Q C -0.157 175.888 176.000 0.074 0.000 0.927 138 Q CA -1.138 54.630 55.803 -0.059 0.000 0.939 138 Q CB 0.895 29.551 28.738 -0.136 0.000 1.201 138 Q HN 0.318 nan 8.270 nan 0.000 0.426 139 V N 1.580 121.542 119.914 0.079 0.000 2.584 139 V HA 0.024 4.144 4.120 0.000 0.000 0.303 139 V C -0.099 176.087 176.094 0.154 0.000 1.035 139 V CA -0.030 62.332 62.300 0.103 0.000 1.172 139 V CB -0.333 31.529 31.823 0.065 0.000 0.896 139 V HN 0.695 nan 8.190 nan 0.000 0.486 140 L N 4.015 125.336 121.223 0.164 0.000 2.287 140 L HA 0.520 4.860 4.340 0.000 0.000 0.287 140 L C 0.031 176.931 176.870 0.050 0.000 1.022 140 L CA -0.403 54.510 54.840 0.121 0.000 0.814 140 L CB 1.145 43.245 42.059 0.068 0.000 1.217 140 L HN 0.696 nan 8.230 nan 0.000 0.420 141 D N 7.875 128.294 120.400 0.032 0.000 2.367 141 D HA 0.290 4.930 4.640 0.000 0.000 0.255 141 D C 0.682 176.985 176.300 0.004 0.000 1.300 141 D CA 0.557 54.568 54.000 0.019 0.000 0.959 141 D CB 0.288 41.097 40.800 0.016 0.000 1.064 141 D HN 0.472 nan 8.370 nan 0.000 0.509 142 I N 0.000 120.575 120.570 0.008 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.302 61.300 0.003 0.000 1.566 142 I CB 0.000 38.002 38.000 0.004 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494