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 2bkm_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQWQTLYEAI GGEETVAKLV EAFYRRVAAH PDLRPIFPDD LTETAHKQKQ DATA SEQUENCE FLTQYLGGPP LYTAEHGHPM LRARHLRFEI TPKRAEAWLA CMRAAMDEIG DATA SEQUENCE LSGPAREQFY HRLVLTAHHM VNTPDHLD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.649 176.600 0.082 0.000 1.382 3 E CA 0.000 56.435 56.400 0.058 0.000 0.976 3 E CB 0.000 29.733 29.700 0.055 0.000 0.812 4 Q N 1.582 121.421 119.800 0.064 0.000 2.337 4 Q HA 0.009 4.350 4.340 0.001 0.000 0.270 4 Q C -0.403 175.669 176.000 0.120 0.000 1.002 4 Q CA 0.158 56.010 55.803 0.082 0.000 0.888 4 Q CB 0.650 29.407 28.738 0.032 0.000 1.222 4 Q HN 0.527 nan 8.270 nan 0.000 0.400 5 W N 4.470 125.769 121.300 -0.002 0.000 2.251 5 W HA 0.092 4.755 4.660 0.006 0.000 0.327 5 W C -0.633 175.885 176.519 -0.002 0.000 1.361 5 W CA 0.039 57.383 57.345 -0.003 0.000 1.234 5 W CB 0.698 30.156 29.460 -0.004 0.000 1.212 5 W HN 0.703 nan 8.180 nan 0.000 0.557 6 Q N 3.414 122.476 119.800 -1.231 0.000 2.472 6 Q HA 0.313 4.654 4.340 0.001 0.000 0.281 6 Q C -0.779 174.307 176.000 -1.524 0.000 0.997 6 Q CA -0.839 54.230 55.803 -1.222 0.000 0.828 6 Q CB 1.488 29.910 28.738 -0.526 0.000 1.443 6 Q HN 0.436 nan 8.270 nan 0.000 0.390 7 T N -0.735 113.235 114.554 -0.973 0.000 2.860 7 T HA 0.144 4.495 4.350 0.001 0.000 0.299 7 T C 0.921 175.413 174.700 -0.348 0.000 1.045 7 T CA -0.590 61.171 62.100 -0.564 0.000 1.071 7 T CB 0.637 69.417 68.868 -0.146 0.000 0.985 7 T HN 0.587 nan 8.240 nan 0.000 0.537 8 L N 1.278 122.380 121.223 -0.202 0.000 2.141 8 L HA 0.057 4.398 4.340 0.001 0.000 0.209 8 L C 2.175 178.960 176.870 -0.142 0.000 1.094 8 L CA 1.442 56.189 54.840 -0.155 0.000 0.763 8 L CB -1.449 40.541 42.059 -0.115 0.000 0.908 8 L HN 0.872 nan 8.230 nan 0.000 0.437 9 Y N 0.568 120.721 120.300 -0.244 0.000 2.081 9 Y HA -0.364 4.183 4.550 -0.004 0.000 0.280 9 Y C 2.408 178.203 175.900 -0.174 0.000 1.163 9 Y CA 2.305 60.275 58.100 -0.217 0.000 1.135 9 Y CB 0.015 38.376 38.460 -0.165 0.000 0.970 9 Y HN 0.323 nan 8.280 nan 0.000 0.498 10 E N 0.145 120.250 120.200 -0.158 0.000 2.077 10 E HA -0.207 4.144 4.350 0.001 0.000 0.193 10 E C 2.339 178.804 176.600 -0.225 0.000 0.989 10 E CA 1.092 57.349 56.400 -0.238 0.000 0.800 10 E CB -0.388 29.207 29.700 -0.174 0.000 0.746 10 E HN 0.592 nan 8.360 nan 0.000 0.452 11 A N 1.468 124.166 122.820 -0.203 0.000 1.940 11 A HA -0.188 4.132 4.320 0.001 0.000 0.219 11 A C 2.245 179.751 177.584 -0.130 0.000 1.176 11 A CA 1.601 53.542 52.037 -0.160 0.000 0.631 11 A CB -0.880 18.032 19.000 -0.147 0.000 0.814 11 A HN 0.461 nan 8.150 nan 0.000 0.446 12 I N -5.245 115.235 120.570 -0.151 0.000 3.793 12 I HA 0.484 4.655 4.170 0.001 0.000 0.315 12 I C 1.137 177.173 176.117 -0.135 0.000 1.275 12 I CA 0.750 61.986 61.300 -0.106 0.000 1.214 12 I CB 0.146 38.108 38.000 -0.064 0.000 1.018 12 I HN 0.365 nan 8.210 nan 0.000 0.439 13 G N 0.700 109.376 108.800 -0.207 0.000 2.154 13 G HA2 0.032 3.993 3.960 0.001 0.000 0.186 13 G HA3 0.032 3.993 3.960 0.001 0.000 0.186 13 G C 0.786 175.493 174.900 -0.322 0.000 1.000 13 G CA -0.277 44.699 45.100 -0.208 0.000 0.664 13 G HN 1.287 nan 8.290 nan 0.000 0.513 14 G N 0.001 108.442 108.800 -0.598 0.000 2.566 14 G HA2 -0.303 3.658 3.960 0.001 0.000 0.280 14 G HA3 -0.303 3.658 3.960 0.001 0.000 0.280 14 G C 0.777 175.307 174.900 -0.617 0.000 1.225 14 G CA 1.114 45.533 45.100 -1.134 0.000 0.966 14 G HN 0.925 nan 8.290 nan 0.000 0.560 15 E N 0.204 120.220 120.200 -0.306 0.000 2.070 15 E HA -0.168 4.183 4.350 0.001 0.000 0.197 15 E C 2.482 179.086 176.600 0.006 0.000 1.004 15 E CA 1.709 58.126 56.400 0.029 0.000 0.805 15 E CB -0.159 29.596 29.700 0.091 0.000 0.744 15 E HN 0.653 nan 8.360 nan 0.000 0.451 16 E N -0.317 119.859 120.200 -0.041 0.000 2.106 16 E HA -0.128 4.222 4.350 0.001 0.000 0.192 16 E C 2.161 178.757 176.600 -0.006 0.000 0.984 16 E CA 1.267 57.660 56.400 -0.012 0.000 0.806 16 E CB -0.044 29.641 29.700 -0.025 0.000 0.750 16 E HN 0.214 nan 8.360 nan 0.000 0.458 17 T N 1.085 115.614 114.554 -0.041 0.000 2.777 17 T HA -0.101 4.250 4.350 0.001 0.000 0.266 17 T C 2.179 176.906 174.700 0.045 0.000 1.040 17 T CA 0.937 63.031 62.100 -0.010 0.000 1.141 17 T CB -0.172 68.670 68.868 -0.043 0.000 0.868 17 T HN -0.032 nan 8.240 nan 0.000 0.444 18 V N 1.861 121.805 119.914 0.051 0.000 2.332 18 V HA -0.191 3.930 4.120 0.001 0.000 0.248 18 V C 2.895 179.070 176.094 0.134 0.000 1.055 18 V CA 1.729 64.106 62.300 0.128 0.000 1.038 18 V CB -1.262 30.669 31.823 0.181 0.000 0.651 18 V HN 0.527 nan 8.190 nan 0.000 0.450 19 A N -0.257 122.630 122.820 0.112 0.000 1.883 19 A HA -0.264 4.057 4.320 0.001 0.000 0.217 19 A C 2.317 179.963 177.584 0.104 0.000 1.186 19 A CA 2.162 54.268 52.037 0.115 0.000 0.624 19 A CB -0.474 18.583 19.000 0.094 0.000 0.822 19 A HN 0.536 nan 8.150 nan 0.000 0.444 20 K N -1.050 119.395 120.400 0.076 0.000 2.057 20 K HA -0.101 4.220 4.320 0.001 0.000 0.207 20 K C 1.942 178.584 176.600 0.070 0.000 1.049 20 K CA 1.330 57.654 56.287 0.062 0.000 0.931 20 K CB -0.346 32.177 32.500 0.039 0.000 0.714 20 K HN 0.381 nan 8.250 nan 0.000 0.440 21 L N 0.924 122.195 121.223 0.080 0.000 2.017 21 L HA -0.168 4.173 4.340 0.001 0.000 0.208 21 L C 2.010 178.933 176.870 0.088 0.000 1.073 21 L CA 1.527 56.410 54.840 0.072 0.000 0.745 21 L CB -0.379 41.739 42.059 0.099 0.000 0.894 21 L HN -0.091 nan 8.230 nan 0.000 0.432 22 V N -0.137 119.861 119.914 0.141 0.000 2.343 22 V HA -0.302 3.819 4.120 0.001 0.000 0.247 22 V C 2.607 178.855 176.094 0.258 0.000 1.051 22 V CA 2.006 64.443 62.300 0.228 0.000 1.036 22 V CB -0.663 31.341 31.823 0.302 0.000 0.654 22 V HN 0.610 nan 8.190 nan 0.000 0.451 23 E N 0.253 120.565 120.200 0.186 0.000 2.058 23 E HA -0.269 4.082 4.350 0.001 0.000 0.194 23 E C 2.229 178.883 176.600 0.090 0.000 0.997 23 E CA 1.655 58.143 56.400 0.146 0.000 0.801 23 E CB -0.197 29.562 29.700 0.099 0.000 0.746 23 E HN 0.562 nan 8.360 nan 0.000 0.450 24 A N 0.550 123.405 122.820 0.058 0.000 1.898 24 A HA -0.153 4.168 4.320 0.001 0.000 0.216 24 A C 2.021 179.581 177.584 -0.040 0.000 1.181 24 A CA 1.167 53.209 52.037 0.009 0.000 0.620 24 A CB -0.896 18.109 19.000 0.007 0.000 0.819 24 A HN 0.520 nan 8.150 nan 0.000 0.442 25 F N -0.780 119.029 119.950 -0.236 0.000 2.095 25 F HA -0.240 4.295 4.527 0.013 0.000 0.298 25 F C 2.111 177.582 175.800 -0.549 0.000 1.104 25 F CA 1.926 59.648 58.000 -0.463 0.000 1.232 25 F CB -0.218 38.398 39.000 -0.641 0.000 0.987 25 F HN 0.315 nan 8.300 nan 0.000 0.475 26 Y N 0.077 120.215 120.300 -0.270 0.000 2.373 26 Y HA -0.059 4.507 4.550 0.027 0.000 0.293 26 Y C 2.450 178.156 175.900 -0.324 0.000 1.129 26 Y CA 0.879 58.740 58.100 -0.398 0.000 1.226 26 Y CB -0.341 38.009 38.460 -0.183 0.000 1.000 26 Y HN -0.067 nan 8.280 nan 0.000 0.549 27 R N -0.181 120.252 120.500 -0.112 0.000 2.096 27 R HA -0.128 4.213 4.340 0.001 0.000 0.235 27 R C 2.125 178.317 176.300 -0.179 0.000 1.127 27 R CA 0.984 57.020 56.100 -0.107 0.000 0.968 27 R CB -0.106 30.156 30.300 -0.065 0.000 0.861 27 R HN 0.194 nan 8.270 nan 0.000 0.440 28 R N 0.276 120.611 120.500 -0.274 0.000 2.073 28 R HA -0.024 4.316 4.340 0.001 0.000 0.229 28 R C 2.296 178.393 176.300 -0.339 0.000 1.120 28 R CA 0.801 56.737 56.100 -0.274 0.000 0.967 28 R CB -0.957 29.174 30.300 -0.281 0.000 0.862 28 R HN 0.103 nan 8.270 nan 0.000 0.436 29 V N 1.539 121.082 119.914 -0.617 0.000 2.343 29 V HA -0.217 3.904 4.120 0.001 0.000 0.247 29 V C 2.482 178.373 176.094 -0.338 0.000 1.051 29 V CA 1.887 63.800 62.300 -0.644 0.000 1.036 29 V CB -0.903 30.262 31.823 -1.096 0.000 0.654 29 V HN 0.308 nan 8.190 nan 0.000 0.451 30 A N -0.259 122.409 122.820 -0.253 0.000 2.019 30 A HA -0.050 4.270 4.320 0.001 0.000 0.219 30 A C 2.207 179.745 177.584 -0.078 0.000 1.164 30 A CA 1.942 53.903 52.037 -0.126 0.000 0.644 30 A CB -0.482 18.467 19.000 -0.085 0.000 0.805 30 A HN 0.609 nan 8.150 nan 0.000 0.449 31 A N -2.204 120.563 122.820 -0.089 0.000 2.238 31 A HA 0.149 4.470 4.320 0.001 0.000 0.210 31 A C 0.941 178.492 177.584 -0.054 0.000 1.179 31 A CA -0.087 51.910 52.037 -0.067 0.000 0.827 31 A CB -0.323 18.628 19.000 -0.082 0.000 0.856 31 A HN 0.541 nan 8.150 nan 0.000 0.488 32 H N 1.210 120.213 119.070 -0.111 0.000 2.604 32 H HA 0.221 4.776 4.556 -0.001 0.000 0.306 32 H C -1.820 173.493 175.328 -0.026 0.000 1.075 32 H CA -1.831 54.172 56.048 -0.075 0.000 1.357 32 H CB 1.614 31.313 29.762 -0.105 0.000 1.426 32 H HN 0.101 nan 8.280 nan 0.000 0.470 33 P HA -0.108 nan 4.420 nan 0.000 0.222 33 P C 0.536 177.967 177.300 0.218 0.000 1.147 33 P CA 0.884 64.041 63.100 0.094 0.000 0.790 33 P CB 0.632 32.332 31.700 -0.000 0.000 0.780 34 D N -0.940 119.729 120.400 0.448 0.000 2.347 34 D HA 0.080 4.721 4.640 0.001 0.000 0.213 34 D C 1.913 178.329 176.300 0.194 0.000 0.985 34 D CA 0.637 54.803 54.000 0.276 0.000 0.879 34 D CB 0.277 41.223 40.800 0.243 0.000 0.919 34 D HN 0.289 nan 8.370 nan 0.000 0.526 35 L N -0.533 120.814 121.223 0.207 0.000 2.526 35 L HA 0.202 4.542 4.340 0.001 0.000 0.210 35 L C 2.409 179.449 176.870 0.283 0.000 1.048 35 L CA -0.247 54.730 54.840 0.228 0.000 0.852 35 L CB -0.062 42.047 42.059 0.084 0.000 1.128 35 L HN -0.207 nan 8.230 nan 0.000 0.482 36 R N 1.274 121.874 120.500 0.167 0.000 2.140 36 R HA -0.198 4.142 4.340 0.001 0.000 0.250 36 R C -0.660 175.732 176.300 0.154 0.000 1.150 36 R CA 2.186 58.362 56.100 0.127 0.000 0.966 36 R CB -1.031 29.310 30.300 0.068 0.000 0.869 36 R HN 0.270 nan 8.270 nan 0.000 0.445 37 P HA -0.032 nan 4.420 nan 0.000 0.227 37 P C 1.128 178.490 177.300 0.104 0.000 1.161 37 P CA 0.972 64.135 63.100 0.106 0.000 0.788 37 P CB -0.135 31.617 31.700 0.087 0.000 0.822 38 I N -7.025 113.611 120.570 0.109 0.000 3.860 38 I HA 0.250 4.421 4.170 0.001 0.000 0.319 38 I C 0.349 176.350 176.117 -0.193 0.000 1.279 38 I CA -0.010 61.283 61.300 -0.012 0.000 1.220 38 I CB -0.315 37.645 38.000 -0.067 0.000 1.027 38 I HN -0.333 nan 8.210 nan 0.000 0.428 39 F N 2.385 122.291 119.950 -0.073 0.000 2.378 39 F HA 0.569 5.100 4.527 0.008 0.000 0.325 39 F C -1.929 173.853 175.800 -0.030 0.000 1.097 39 F CA -2.281 55.670 58.000 -0.082 0.000 1.079 39 F CB 0.260 39.236 39.000 -0.040 0.000 1.240 39 F HN -0.223 nan 8.300 nan 0.000 0.519 40 P HA 0.038 nan 4.420 nan 0.000 0.269 40 P C -0.028 177.329 177.300 0.095 0.000 1.215 40 P CA 0.031 63.191 63.100 0.099 0.000 0.780 40 P CB 0.654 32.399 31.700 0.075 0.000 0.898 41 D N -0.340 120.097 120.400 0.062 0.000 2.144 41 D HA -0.107 4.533 4.640 0.001 0.000 0.200 41 D C 0.308 176.625 176.300 0.028 0.000 0.978 41 D CA 1.514 55.540 54.000 0.044 0.000 0.833 41 D CB -0.077 40.743 40.800 0.034 0.000 0.961 41 D HN 0.399 nan 8.370 nan 0.000 0.470 42 D N 0.269 120.683 120.400 0.025 0.000 2.359 42 D HA 0.140 4.781 4.640 0.001 0.000 0.230 42 D C 0.608 176.908 176.300 -0.001 0.000 1.118 42 D CA -0.298 53.708 54.000 0.010 0.000 0.844 42 D CB 1.027 41.833 40.800 0.010 0.000 1.059 42 D HN -0.040 nan 8.370 nan 0.000 0.493 43 L N 3.112 124.317 121.223 -0.030 0.000 2.629 43 L HA 0.054 4.395 4.340 0.001 0.000 0.230 43 L C 2.013 178.808 176.870 -0.125 0.000 1.151 43 L CA 0.007 54.785 54.840 -0.102 0.000 0.924 43 L CB 0.010 41.969 42.059 -0.166 0.000 1.137 43 L HN 0.345 nan 8.230 nan 0.000 0.457 44 T N -0.382 114.144 114.554 -0.047 0.000 2.652 44 T HA -0.274 4.077 4.350 0.001 0.000 0.267 44 T C 1.752 176.456 174.700 0.007 0.000 1.039 44 T CA 1.820 63.909 62.100 -0.018 0.000 1.153 44 T CB 0.003 68.868 68.868 -0.003 0.000 0.863 44 T HN 0.426 nan 8.240 nan 0.000 0.428 45 E N 0.145 120.355 120.200 0.017 0.000 2.106 45 E HA -0.136 4.214 4.350 0.001 0.000 0.192 45 E C 2.182 178.825 176.600 0.072 0.000 0.984 45 E CA 1.271 57.715 56.400 0.073 0.000 0.806 45 E CB -0.042 29.695 29.700 0.061 0.000 0.750 45 E HN 0.414 nan 8.360 nan 0.000 0.458 46 T N 0.627 115.162 114.554 -0.032 0.000 2.708 46 T HA -0.145 4.205 4.350 0.001 0.000 0.266 46 T C 1.887 176.492 174.700 -0.158 0.000 1.037 46 T CA 1.345 63.393 62.100 -0.086 0.000 1.146 46 T CB -0.302 68.458 68.868 -0.180 0.000 0.865 46 T HN 0.316 nan 8.240 nan 0.000 0.435 47 A N 1.155 123.788 122.820 -0.312 0.000 1.933 47 A HA -0.155 4.165 4.320 0.001 0.000 0.218 47 A C 2.031 179.708 177.584 0.155 0.000 1.175 47 A CA 2.185 54.146 52.037 -0.127 0.000 0.628 47 A CB -0.931 18.035 19.000 -0.058 0.000 0.814 47 A HN 0.681 nan 8.150 nan 0.000 0.444 48 H N 0.068 119.178 119.070 0.067 0.000 2.321 48 H HA -0.069 4.488 4.556 0.002 0.000 0.300 48 H C 1.908 177.357 175.328 0.202 0.000 1.087 48 H CA 2.295 58.421 56.048 0.131 0.000 1.319 48 H CB -0.132 29.695 29.762 0.108 0.000 1.379 48 H HN 0.445 nan 8.280 nan 0.000 0.501 49 K N -0.525 119.918 120.400 0.073 0.000 2.097 49 K HA -0.170 4.151 4.320 0.001 0.000 0.205 49 K C 2.361 179.121 176.600 0.267 0.000 1.050 49 K CA 1.366 57.703 56.287 0.083 0.000 0.938 49 K CB -0.015 32.515 32.500 0.050 0.000 0.718 49 K HN 0.261 nan 8.250 nan 0.000 0.442 50 Q N 1.640 121.610 119.800 0.282 0.000 2.119 50 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 50 Q C 1.835 178.040 176.000 0.342 0.000 0.972 50 Q CA 1.635 57.669 55.803 0.386 0.000 0.847 50 Q CB 0.038 29.104 28.738 0.547 0.000 0.903 50 Q HN 0.138 nan 8.270 nan 0.000 0.433 51 K N -0.348 120.215 120.400 0.271 0.000 2.032 51 K HA -0.227 4.094 4.320 0.001 0.000 0.209 51 K C 2.061 178.769 176.600 0.182 0.000 1.048 51 K CA 1.752 58.170 56.287 0.218 0.000 0.927 51 K CB -0.032 32.582 32.500 0.190 0.000 0.712 51 K HN 0.317 nan 8.250 nan 0.000 0.441 52 Q N -0.601 119.294 119.800 0.159 0.000 2.084 52 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 52 Q C 2.015 178.172 176.000 0.262 0.000 0.978 52 Q CA 1.755 57.668 55.803 0.184 0.000 0.844 52 Q CB -0.218 28.634 28.738 0.190 0.000 0.898 52 Q HN 0.331 nan 8.270 nan 0.000 0.426 53 F N 1.155 121.233 119.950 0.214 0.000 2.102 53 F HA -0.162 4.359 4.527 -0.011 0.000 0.298 53 F C 1.766 177.607 175.800 0.068 0.000 1.105 53 F CA 1.245 59.280 58.000 0.059 0.000 1.239 53 F CB -0.125 38.767 39.000 -0.179 0.000 0.991 53 F HN -0.047 nan 8.300 nan 0.000 0.474 54 L N -0.610 120.635 121.223 0.038 0.000 2.141 54 L HA -0.205 4.136 4.340 0.001 0.000 0.209 54 L C 2.310 179.152 176.870 -0.046 0.000 1.094 54 L CA 1.542 56.382 54.840 -0.000 0.000 0.763 54 L CB -1.115 41.075 42.059 0.219 0.000 0.908 54 L HN 0.161 nan 8.230 nan 0.000 0.437 55 T N -0.891 113.645 114.554 -0.029 0.000 2.652 55 T HA -0.316 4.034 4.350 0.001 0.000 0.267 55 T C 1.828 176.328 174.700 -0.333 0.000 1.039 55 T CA 1.820 63.815 62.100 -0.176 0.000 1.153 55 T CB -0.172 68.624 68.868 -0.120 0.000 0.863 55 T HN 0.385 nan 8.240 nan 0.000 0.428 56 Q N -0.526 119.130 119.800 -0.240 0.000 2.079 56 Q HA -0.142 4.199 4.340 0.001 0.000 0.200 56 Q C 2.137 177.992 176.000 -0.241 0.000 0.974 56 Q CA 1.305 56.973 55.803 -0.224 0.000 0.840 56 Q CB -0.328 28.336 28.738 -0.123 0.000 0.898 56 Q HN 0.710 nan 8.270 nan 0.000 0.430 57 Y N 0.525 120.489 120.300 -0.560 0.000 2.256 57 Y HA -0.167 4.380 4.550 -0.006 0.000 0.288 57 Y C 1.475 177.219 175.900 -0.259 0.000 1.155 57 Y CA 1.348 59.153 58.100 -0.492 0.000 1.203 57 Y CB 0.161 38.213 38.460 -0.679 0.000 0.980 57 Y HN 0.138 nan 8.280 nan 0.000 0.530 58 L N -0.736 120.413 121.223 -0.123 0.000 2.591 58 L HA 0.183 4.524 4.340 0.001 0.000 0.228 58 L C 1.631 178.428 176.870 -0.122 0.000 1.133 58 L CA 0.775 55.518 54.840 -0.162 0.000 0.880 58 L CB -0.184 41.793 42.059 -0.138 0.000 1.033 58 L HN 0.478 nan 8.230 nan 0.000 0.450 59 G N -0.752 107.952 108.800 -0.160 0.000 2.163 59 G HA2 -0.195 3.766 3.960 0.001 0.000 0.213 59 G HA3 -0.195 3.766 3.960 0.001 0.000 0.213 59 G C 0.537 175.323 174.900 -0.190 0.000 0.991 59 G CA -0.270 44.769 45.100 -0.101 0.000 0.653 59 G HN 0.480 nan 8.290 nan 0.000 0.518 60 G N 0.091 108.596 108.800 -0.491 0.000 2.535 60 G HA2 0.626 4.586 3.960 0.001 0.000 0.282 60 G HA3 0.626 4.586 3.960 0.001 0.000 0.282 60 G C -1.907 172.753 174.900 -0.399 0.000 1.350 60 G CA -0.674 43.941 45.100 -0.808 0.000 1.039 60 G HN 0.220 nan 8.290 nan 0.000 0.509 61 P HA 0.150 nan 4.420 nan 0.000 0.267 61 P C -2.224 175.012 177.300 -0.107 0.000 1.200 61 P CA -0.835 62.180 63.100 -0.143 0.000 0.772 61 P CB 0.401 32.048 31.700 -0.087 0.000 0.855 62 P HA 0.103 nan 4.420 nan 0.000 0.226 62 P C 0.582 177.916 177.300 0.057 0.000 1.783 62 P CA 0.191 63.300 63.100 0.016 0.000 0.980 62 P CB -0.294 31.430 31.700 0.041 0.000 1.967 63 L N -0.533 120.719 121.223 0.048 0.000 2.093 63 L HA -0.164 4.177 4.340 0.001 0.000 0.208 63 L C 2.404 179.349 176.870 0.126 0.000 1.085 63 L CA 1.467 56.347 54.840 0.066 0.000 0.755 63 L CB -0.845 41.247 42.059 0.054 0.000 0.904 63 L HN 0.135 nan 8.230 nan 0.000 0.435 64 Y N 0.858 121.226 120.300 0.113 0.000 2.184 64 Y HA -0.232 4.319 4.550 0.002 0.000 0.290 64 Y C 2.718 178.759 175.900 0.236 0.000 1.129 64 Y CA 2.055 60.308 58.100 0.254 0.000 1.144 64 Y CB -0.279 38.385 38.460 0.340 0.000 0.995 64 Y HN -0.010 nan 8.280 nan 0.000 0.513 65 T N 0.773 115.539 114.554 0.354 0.000 2.720 65 T HA -0.239 4.111 4.350 0.001 0.000 0.268 65 T C 2.065 176.792 174.700 0.044 0.000 1.037 65 T CA 1.418 63.669 62.100 0.251 0.000 1.144 65 T CB -0.765 68.285 68.868 0.302 0.000 0.864 65 T HN 0.519 nan 8.240 nan 0.000 0.444 66 A N 0.971 123.802 122.820 0.018 0.000 1.940 66 A HA -0.167 4.153 4.320 0.001 0.000 0.219 66 A C 2.164 179.666 177.584 -0.136 0.000 1.176 66 A CA 2.015 54.029 52.037 -0.040 0.000 0.631 66 A CB -0.436 18.551 19.000 -0.020 0.000 0.814 66 A HN 0.621 nan 8.150 nan 0.000 0.446 67 E N -2.362 117.674 120.200 -0.274 0.000 2.251 67 E HA -0.048 4.303 4.350 0.001 0.000 0.194 67 E C 1.114 177.294 176.600 -0.700 0.000 0.964 67 E CA 0.362 56.448 56.400 -0.523 0.000 0.868 67 E CB 0.114 29.393 29.700 -0.702 0.000 0.828 67 E HN 0.784 nan 8.360 nan 0.000 0.481 68 H N -1.007 117.882 119.070 -0.303 0.000 3.058 68 H HA 0.295 4.851 4.556 0.001 0.000 0.266 68 H C 0.855 176.089 175.328 -0.158 0.000 1.135 68 H CA 0.547 56.400 56.048 -0.325 0.000 1.174 68 H CB 1.462 30.785 29.762 -0.731 0.000 1.581 68 H HN 0.246 nan 8.280 nan 0.000 0.553 69 G N 1.280 110.073 108.800 -0.012 0.000 2.728 69 G HA2 -0.238 3.723 3.960 0.001 0.000 0.294 69 G HA3 -0.238 3.723 3.960 0.001 0.000 0.294 69 G C -0.836 174.234 174.900 0.284 0.000 1.342 69 G CA -0.795 44.337 45.100 0.053 0.000 0.866 69 G HN 0.382 nan 8.290 nan 0.000 0.534 70 H N 1.227 120.421 119.070 0.206 0.000 3.001 70 H HA 0.205 4.761 4.556 0.001 0.000 0.334 70 H C -0.881 174.653 175.328 0.344 0.000 1.034 70 H CA -0.459 55.737 56.048 0.247 0.000 1.420 70 H CB 0.311 30.164 29.762 0.153 0.000 1.405 70 H HN 0.213 nan 8.280 nan 0.000 0.593 71 P HA -0.187 nan 4.420 nan 0.000 0.216 71 P C 0.811 178.209 177.300 0.164 0.000 1.153 71 P CA 1.763 65.017 63.100 0.256 0.000 0.858 71 P CB -0.093 31.733 31.700 0.210 0.000 0.789 72 M N -3.527 116.170 119.600 0.162 0.000 2.107 72 M HA -0.225 4.256 4.480 0.001 0.000 0.190 72 M C -0.051 176.288 176.300 0.064 0.000 0.436 72 M CA 0.665 56.027 55.300 0.104 0.000 0.393 72 M CB -2.238 30.434 32.600 0.119 0.000 1.003 72 M HN -0.049 nan 8.290 nan 0.000 0.939 73 L N -0.040 121.196 121.223 0.023 0.000 2.056 73 L HA -0.150 4.190 4.340 0.001 0.000 0.207 73 L C 2.865 179.803 176.870 0.113 0.000 1.078 73 L CA 2.356 57.203 54.840 0.011 0.000 0.749 73 L CB -0.508 41.449 42.059 -0.171 0.000 0.901 73 L HN 0.712 nan 8.230 nan 0.000 0.433 74 R N 0.233 120.744 120.500 0.018 0.000 2.091 74 R HA -0.197 4.144 4.340 0.001 0.000 0.238 74 R C 2.312 178.643 176.300 0.052 0.000 1.136 74 R CA 1.567 57.672 56.100 0.008 0.000 0.959 74 R CB -0.227 30.050 30.300 -0.038 0.000 0.856 74 R HN 0.338 nan 8.270 nan 0.000 0.437 75 A N 1.108 123.949 122.820 0.035 0.000 1.902 75 A HA -0.161 4.160 4.320 0.001 0.000 0.217 75 A C 2.143 179.732 177.584 0.009 0.000 1.181 75 A CA 1.452 53.498 52.037 0.017 0.000 0.623 75 A CB -0.452 18.558 19.000 0.017 0.000 0.818 75 A HN 0.373 nan 8.150 nan 0.000 0.443 76 R N -1.535 118.986 120.500 0.035 0.000 2.152 76 R HA -0.116 4.225 4.340 0.001 0.000 0.232 76 R C 1.624 177.868 176.300 -0.094 0.000 1.117 76 R CA 1.517 57.598 56.100 -0.032 0.000 0.981 76 R CB -0.371 29.915 30.300 -0.023 0.000 0.870 76 R HN 0.706 nan 8.270 nan 0.000 0.451 77 H N -0.081 118.989 119.070 0.001 0.000 2.548 77 H HA 0.113 4.668 4.556 -0.001 0.000 0.265 77 H C 1.626 176.954 175.328 -0.000 0.000 0.969 77 H CA 0.360 56.463 56.048 0.093 0.000 1.155 77 H CB 0.160 29.948 29.762 0.044 0.000 1.394 77 H HN 0.039 nan 8.280 nan 0.000 0.570 78 L N -0.046 121.179 121.223 0.004 0.000 2.353 78 L HA -0.121 4.220 4.340 0.001 0.000 0.220 78 L C 2.312 179.072 176.870 -0.184 0.000 1.133 78 L CA 0.781 55.584 54.840 -0.061 0.000 0.798 78 L CB -0.176 41.848 42.059 -0.059 0.000 0.922 78 L HN 0.210 nan 8.230 nan 0.000 0.445 79 R N -0.218 120.037 120.500 -0.407 0.000 2.328 79 R HA -0.030 4.311 4.340 0.001 0.000 0.207 79 R C -0.365 175.405 176.300 -0.884 0.000 1.056 79 R CA 0.522 56.193 56.100 -0.716 0.000 1.016 79 R CB 0.174 29.816 30.300 -1.098 0.000 0.872 79 R HN 0.128 nan 8.270 nan 0.000 0.471 80 F N -0.947 118.970 119.950 -0.056 0.000 2.603 80 F HA 0.273 4.803 4.527 0.006 0.000 0.317 80 F C -0.331 175.460 175.800 -0.015 0.000 1.066 80 F CA -1.284 56.687 58.000 -0.048 0.000 0.941 80 F CB 1.382 40.331 39.000 -0.084 0.000 1.291 80 F HN -0.192 nan 8.300 nan 0.000 0.472 81 E N 2.808 123.129 120.200 0.202 0.000 2.070 81 E HA 0.329 4.680 4.350 0.001 0.000 0.282 81 E C -1.078 175.594 176.600 0.120 0.000 1.104 81 E CA -0.084 56.392 56.400 0.127 0.000 0.876 81 E CB 0.302 30.081 29.700 0.132 0.000 1.055 81 E HN 0.510 nan 8.360 nan 0.000 0.401 82 I N 5.837 126.456 120.570 0.082 0.000 2.388 82 I HA 0.124 4.295 4.170 0.001 0.000 0.281 82 I C 0.494 176.608 176.117 -0.005 0.000 1.046 82 I CA -0.640 60.688 61.300 0.047 0.000 1.187 82 I CB 0.950 38.971 38.000 0.034 0.000 1.351 82 I HN 0.487 nan 8.210 nan 0.000 0.472 83 T N 2.411 116.959 114.554 -0.010 0.000 2.874 83 T HA 0.302 4.652 4.350 0.001 0.000 0.281 83 T C -1.866 172.820 174.700 -0.024 0.000 0.994 83 T CA -1.749 60.319 62.100 -0.053 0.000 1.015 83 T CB 1.388 70.202 68.868 -0.091 0.000 1.028 83 T HN 0.174 nan 8.240 nan 0.000 0.523 84 P HA -0.103 nan 4.420 nan 0.000 0.216 84 P C 1.538 178.854 177.300 0.027 0.000 1.150 84 P CA 1.124 64.227 63.100 0.004 0.000 0.843 84 P CB 0.076 31.782 31.700 0.009 0.000 0.787 85 K N -0.104 120.314 120.400 0.029 0.000 2.063 85 K HA -0.165 4.156 4.320 0.001 0.000 0.208 85 K C 2.171 178.811 176.600 0.067 0.000 1.048 85 K CA 1.372 57.694 56.287 0.058 0.000 0.928 85 K CB -0.137 32.406 32.500 0.071 0.000 0.713 85 K HN -0.038 nan 8.250 nan 0.000 0.442 86 R N -0.240 120.298 120.500 0.062 0.000 2.092 86 R HA -0.051 4.290 4.340 0.001 0.000 0.231 86 R C 2.385 178.743 176.300 0.097 0.000 1.119 86 R CA 1.056 57.203 56.100 0.077 0.000 0.970 86 R CB -0.265 30.089 30.300 0.090 0.000 0.864 86 R HN 0.240 nan 8.270 nan 0.000 0.440 87 A N 1.387 124.243 122.820 0.060 0.000 1.902 87 A HA -0.177 4.143 4.320 0.001 0.000 0.217 87 A C 1.878 179.537 177.584 0.126 0.000 1.181 87 A CA 1.327 53.396 52.037 0.053 0.000 0.623 87 A CB -0.234 18.754 19.000 -0.021 0.000 0.818 87 A HN 0.171 nan 8.150 nan 0.000 0.443 88 E N -0.061 120.199 120.200 0.100 0.000 2.110 88 E HA -0.126 4.224 4.350 0.001 0.000 0.193 88 E C 2.345 179.019 176.600 0.124 0.000 0.988 88 E CA 1.183 57.655 56.400 0.119 0.000 0.804 88 E CB -0.575 29.183 29.700 0.097 0.000 0.745 88 E HN 0.589 nan 8.360 nan 0.000 0.458 89 A N 0.518 123.371 122.820 0.056 0.000 1.902 89 A HA -0.179 4.142 4.320 0.001 0.000 0.217 89 A C 2.052 179.602 177.584 -0.057 0.000 1.181 89 A CA 1.361 53.310 52.037 -0.146 0.000 0.623 89 A CB -1.088 17.608 19.000 -0.507 0.000 0.818 89 A HN 0.431 nan 8.150 nan 0.000 0.443 90 W N 0.505 121.760 121.300 -0.075 0.000 2.355 90 W HA -0.157 4.521 4.660 0.030 0.000 0.309 90 W C 1.818 178.423 176.519 0.144 0.000 1.206 90 W CA 1.883 59.271 57.345 0.070 0.000 1.284 90 W CB -0.190 29.341 29.460 0.118 0.000 1.145 90 W HN 0.259 nan 8.180 nan 0.000 0.502 91 L N 0.264 121.817 121.223 0.550 0.000 2.083 91 L HA -0.178 4.163 4.340 0.001 0.000 0.209 91 L C 2.676 179.720 176.870 0.290 0.000 1.083 91 L CA 1.263 56.381 54.840 0.464 0.000 0.752 91 L CB -1.218 41.059 42.059 0.364 0.000 0.899 91 L HN 0.098 nan 8.230 nan 0.000 0.433 92 A N -0.959 121.974 122.820 0.188 0.000 1.930 92 A HA -0.202 4.119 4.320 0.001 0.000 0.217 92 A C 2.390 180.009 177.584 0.060 0.000 1.175 92 A CA 1.635 53.740 52.037 0.113 0.000 0.627 92 A CB -1.067 18.005 19.000 0.121 0.000 0.815 92 A HN 0.524 nan 8.150 nan 0.000 0.443 93 C N -1.608 117.710 119.300 0.029 0.000 2.425 93 C HA -0.105 4.356 4.460 0.001 0.000 0.277 93 C C 2.688 177.707 174.990 0.049 0.000 1.280 93 C CA 1.557 60.548 59.018 -0.045 0.000 1.744 93 C CB -1.030 26.524 27.740 -0.309 0.000 1.989 93 C HN 0.713 nan 8.230 nan 0.000 0.491 94 M N 0.953 120.584 119.600 0.051 0.000 2.132 94 M HA -0.073 4.407 4.480 0.001 0.000 0.263 94 M C 2.298 178.544 176.300 -0.091 0.000 1.065 94 M CA 1.638 56.858 55.300 -0.133 0.000 1.122 94 M CB -0.640 31.734 32.600 -0.376 0.000 1.365 94 M HN 0.230 nan 8.290 nan 0.000 0.411 95 R N -0.464 119.994 120.500 -0.069 0.000 2.081 95 R HA -0.064 4.277 4.340 0.001 0.000 0.235 95 R C 2.197 178.418 176.300 -0.131 0.000 1.131 95 R CA 1.458 57.432 56.100 -0.210 0.000 0.960 95 R CB -0.805 29.342 30.300 -0.255 0.000 0.856 95 R HN 0.520 nan 8.270 nan 0.000 0.436 96 A N 1.190 123.966 122.820 -0.073 0.000 1.933 96 A HA -0.092 4.229 4.320 0.001 0.000 0.218 96 A C 2.346 179.895 177.584 -0.057 0.000 1.175 96 A CA 1.643 53.644 52.037 -0.060 0.000 0.628 96 A CB -0.502 18.472 19.000 -0.044 0.000 0.814 96 A HN 0.399 nan 8.150 nan 0.000 0.444 97 A N -0.561 122.231 122.820 -0.046 0.000 1.898 97 A HA -0.063 4.258 4.320 0.001 0.000 0.216 97 A C 2.238 179.795 177.584 -0.045 0.000 1.181 97 A CA 1.686 53.704 52.037 -0.033 0.000 0.620 97 A CB -0.521 18.486 19.000 0.012 0.000 0.819 97 A HN 0.517 nan 8.150 nan 0.000 0.442 98 M N -0.330 119.224 119.600 -0.076 0.000 2.080 98 M HA -0.174 4.307 4.480 0.001 0.000 0.260 98 M C 1.533 177.795 176.300 -0.064 0.000 1.068 98 M CA 1.742 56.998 55.300 -0.073 0.000 1.109 98 M CB -0.577 31.952 32.600 -0.119 0.000 1.342 98 M HN 0.300 nan 8.290 nan 0.000 0.405 99 D N 0.122 120.475 120.400 -0.078 0.000 2.117 99 D HA -0.187 4.454 4.640 0.001 0.000 0.197 99 D C 1.804 178.078 176.300 -0.044 0.000 0.987 99 D CA 1.290 55.252 54.000 -0.064 0.000 0.829 99 D CB -0.360 40.399 40.800 -0.068 0.000 0.961 99 D HN 0.495 nan 8.370 nan 0.000 0.460 100 E N 0.534 120.710 120.200 -0.040 0.000 2.106 100 E HA -0.136 4.214 4.350 0.001 0.000 0.192 100 E C 2.076 178.663 176.600 -0.021 0.000 0.984 100 E CA 0.698 57.080 56.400 -0.030 0.000 0.806 100 E CB -0.079 29.603 29.700 -0.029 0.000 0.750 100 E HN 0.446 nan 8.360 nan 0.000 0.458 101 I N -3.227 117.333 120.570 -0.017 0.000 3.684 101 I HA 0.348 4.519 4.170 0.001 0.000 0.304 101 I C 1.152 177.263 176.117 -0.011 0.000 1.278 101 I CA 0.523 61.818 61.300 -0.008 0.000 1.272 101 I CB 0.105 38.107 38.000 0.004 0.000 1.029 101 I HN 0.152 nan 8.210 nan 0.000 0.458 102 G N 2.349 111.138 108.800 -0.019 0.000 2.221 102 G HA2 -0.290 3.670 3.960 0.001 0.000 0.265 102 G HA3 -0.290 3.670 3.960 0.001 0.000 0.265 102 G C -0.227 174.661 174.900 -0.019 0.000 1.041 102 G CA 0.356 45.444 45.100 -0.020 0.000 0.807 102 G HN 0.467 nan 8.290 nan 0.000 0.502 103 L N 2.105 123.317 121.223 -0.017 0.000 2.261 103 L HA 0.737 5.078 4.340 0.001 0.000 0.289 103 L C 0.424 177.281 176.870 -0.022 0.000 1.059 103 L CA -0.047 54.788 54.840 -0.008 0.000 0.816 103 L CB 0.988 43.056 42.059 0.015 0.000 1.191 103 L HN 0.742 nan 8.230 nan 0.000 0.431 104 S N 3.121 118.808 115.700 -0.020 0.000 2.595 104 S HA 1.040 5.510 4.470 0.001 0.000 0.281 104 S C -0.204 174.384 174.600 -0.020 0.000 1.117 104 S CA -0.118 58.064 58.200 -0.031 0.000 0.873 104 S CB 1.715 64.896 63.200 -0.032 0.000 1.108 104 S HN 1.654 nan 8.310 nan 0.000 0.477 105 G N 1.431 110.217 108.800 -0.023 0.000 2.434 105 G HA2 0.096 4.056 3.960 0.001 0.000 0.671 105 G HA3 0.096 4.056 3.960 0.001 0.000 0.671 105 G C -2.641 172.256 174.900 -0.006 0.000 1.280 105 G CA -0.175 44.918 45.100 -0.012 0.000 0.975 105 G HN 0.634 nan 8.290 nan 0.000 0.510 106 P HA 0.044 nan 4.420 nan 0.000 0.219 106 P C 1.987 179.301 177.300 0.023 0.000 1.150 106 P CA 2.476 65.585 63.100 0.015 0.000 0.814 106 P CB -0.110 31.603 31.700 0.021 0.000 0.787 107 A N 0.848 123.680 122.820 0.020 0.000 1.898 107 A HA -0.181 4.140 4.320 0.001 0.000 0.216 107 A C 2.549 180.187 177.584 0.091 0.000 1.181 107 A CA 1.407 53.465 52.037 0.035 0.000 0.620 107 A CB -1.294 17.706 19.000 0.001 0.000 0.819 107 A HN 0.018 nan 8.150 nan 0.000 0.442 108 R N -0.218 120.327 120.500 0.075 0.000 2.096 108 R HA -0.182 4.159 4.340 0.001 0.000 0.240 108 R C 1.733 178.068 176.300 0.058 0.000 1.139 108 R CA 1.880 58.042 56.100 0.104 0.000 0.952 108 R CB -0.272 30.043 30.300 0.024 0.000 0.854 108 R HN 0.515 nan 8.270 nan 0.000 0.436 109 E N 0.414 120.594 120.200 -0.033 0.000 2.152 109 E HA -0.217 4.133 4.350 0.001 0.000 0.192 109 E C 1.884 178.312 176.600 -0.287 0.000 0.983 109 E CA 0.895 57.172 56.400 -0.205 0.000 0.818 109 E CB -0.213 29.369 29.700 -0.198 0.000 0.758 109 E HN 0.540 nan 8.360 nan 0.000 0.467 110 Q N 0.263 120.049 119.800 -0.022 0.000 2.050 110 Q HA -0.144 4.197 4.340 0.001 0.000 0.202 110 Q C 2.102 178.215 176.000 0.188 0.000 0.980 110 Q CA 1.165 57.025 55.803 0.096 0.000 0.840 110 Q CB -0.262 28.543 28.738 0.113 0.000 0.898 110 Q HN 0.339 nan 8.270 nan 0.000 0.424 111 F N -0.258 119.709 119.950 0.029 0.000 2.102 111 F HA -0.295 4.205 4.527 -0.046 0.000 0.298 111 F C 2.136 178.011 175.800 0.125 0.000 1.105 111 F CA 1.273 59.328 58.000 0.092 0.000 1.239 111 F CB -0.235 38.821 39.000 0.093 0.000 0.991 111 F HN 0.234 nan 8.300 nan 0.000 0.474 112 Y N 0.757 120.978 120.300 -0.130 0.000 2.165 112 Y HA -0.327 4.208 4.550 -0.025 0.000 0.286 112 Y C 2.431 178.316 175.900 -0.025 0.000 1.155 112 Y CA 2.363 60.324 58.100 -0.232 0.000 1.164 112 Y CB -0.760 37.543 38.460 -0.262 0.000 0.978 112 Y HN 0.188 nan 8.280 nan 0.000 0.513 113 H N -0.946 118.137 119.070 0.022 0.000 2.423 113 H HA -0.088 4.477 4.556 0.015 0.000 0.297 113 H C 2.306 177.597 175.328 -0.061 0.000 1.075 113 H CA 0.917 56.930 56.048 -0.058 0.000 1.342 113 H CB 0.017 29.802 29.762 0.039 0.000 1.395 113 H HN 0.275 nan 8.280 nan 0.000 0.530 114 R N 0.496 121.097 120.500 0.169 0.000 2.081 114 R HA -0.108 4.232 4.340 0.001 0.000 0.235 114 R C 2.236 178.644 176.300 0.181 0.000 1.131 114 R CA 1.060 57.265 56.100 0.175 0.000 0.960 114 R CB -0.214 30.221 30.300 0.224 0.000 0.856 114 R HN 0.315 nan 8.270 nan 0.000 0.436 115 L N 0.261 121.545 121.223 0.102 0.000 2.141 115 L HA -0.141 4.199 4.340 0.001 0.000 0.209 115 L C 2.382 179.119 176.870 -0.222 0.000 1.094 115 L CA 0.768 55.580 54.840 -0.047 0.000 0.763 115 L CB -0.392 41.591 42.059 -0.127 0.000 0.908 115 L HN 0.023 nan 8.230 nan 0.000 0.437 116 V N -0.218 119.500 119.914 -0.326 0.000 2.343 116 V HA -0.288 3.833 4.120 0.001 0.000 0.247 116 V C 2.419 178.394 176.094 -0.198 0.000 1.051 116 V CA 1.427 63.558 62.300 -0.282 0.000 1.036 116 V CB -0.369 31.301 31.823 -0.255 0.000 0.654 116 V HN 0.253 nan 8.190 nan 0.000 0.451 117 L N -0.137 120.979 121.223 -0.178 0.000 2.056 117 L HA -0.116 4.224 4.340 0.001 0.000 0.207 117 L C 2.616 179.233 176.870 -0.423 0.000 1.078 117 L CA 2.239 56.912 54.840 -0.277 0.000 0.749 117 L CB -1.591 40.342 42.059 -0.210 0.000 0.901 117 L HN 0.340 nan 8.230 nan 0.000 0.433 118 T N -0.390 114.040 114.554 -0.206 0.000 2.746 118 T HA -0.172 4.178 4.350 0.001 0.000 0.267 118 T C 1.966 176.500 174.700 -0.277 0.000 1.039 118 T CA 1.310 63.328 62.100 -0.137 0.000 1.142 118 T CB -0.363 68.513 68.868 0.013 0.000 0.866 118 T HN 0.399 nan 8.240 nan 0.000 0.444 119 A N 1.398 124.005 122.820 -0.354 0.000 1.902 119 A HA -0.205 4.116 4.320 0.001 0.000 0.217 119 A C 2.147 179.586 177.584 -0.242 0.000 1.181 119 A CA 1.832 53.620 52.037 -0.415 0.000 0.623 119 A CB -0.984 17.781 19.000 -0.391 0.000 0.818 119 A HN 0.725 nan 8.150 nan 0.000 0.443 120 H N -0.874 118.036 119.070 -0.267 0.000 2.353 120 H HA -0.179 4.376 4.556 -0.001 0.000 0.300 120 H C 1.881 177.143 175.328 -0.110 0.000 1.090 120 H CA 2.025 57.960 56.048 -0.188 0.000 1.327 120 H CB -0.283 29.353 29.762 -0.211 0.000 1.383 120 H HN 0.775 nan 8.280 nan 0.000 0.508 121 H N -0.770 118.179 119.070 -0.200 0.000 2.456 121 H HA -0.089 4.468 4.556 0.003 0.000 0.296 121 H C 2.180 177.353 175.328 -0.257 0.000 1.079 121 H CA 0.748 56.656 56.048 -0.234 0.000 1.322 121 H CB 0.354 30.052 29.762 -0.107 0.000 1.388 121 H HN 0.311 nan 8.280 nan 0.000 0.538 122 M N 0.545 120.036 119.600 -0.183 0.000 2.349 122 M HA -0.012 4.468 4.480 0.001 0.000 0.266 122 M C 0.739 176.936 176.300 -0.171 0.000 1.076 122 M CA 0.352 55.502 55.300 -0.249 0.000 1.126 122 M CB -0.191 32.116 32.600 -0.488 0.000 1.392 122 M HN -0.063 nan 8.290 nan 0.000 0.440 123 V N 4.101 123.903 119.914 -0.188 0.000 2.644 123 V HA -0.132 3.989 4.120 0.001 0.000 0.305 123 V C 0.882 176.909 176.094 -0.113 0.000 1.053 123 V CA 0.812 63.029 62.300 -0.138 0.000 1.186 123 V CB -0.112 31.619 31.823 -0.153 0.000 0.895 123 V HN 0.648 nan 8.190 nan 0.000 0.490 124 N N 1.115 119.775 118.700 -0.067 0.000 2.081 124 N HA 0.120 4.861 4.740 0.001 0.000 0.230 124 N C -0.332 175.154 175.510 -0.040 0.000 1.351 124 N CA -0.265 52.756 53.050 -0.050 0.000 0.840 124 N CB 1.019 39.491 38.487 -0.026 0.000 1.189 124 N HN 0.524 nan 8.380 nan 0.000 0.503 125 T N 0.923 115.447 114.554 -0.050 0.000 2.982 125 T HA 0.483 4.833 4.350 0.001 0.000 0.321 125 T C -3.092 171.554 174.700 -0.089 0.000 1.229 125 T CA -0.906 61.159 62.100 -0.057 0.000 1.044 125 T CB 2.651 71.488 68.868 -0.052 0.000 1.184 125 T HN -0.181 nan 8.240 nan 0.000 0.477 126 P HA 0.218 nan 4.420 nan 0.000 0.269 126 P C -0.313 176.872 177.300 -0.192 0.000 1.215 126 P CA -0.386 62.655 63.100 -0.097 0.000 0.780 126 P CB 0.431 32.096 31.700 -0.058 0.000 0.898 127 D N 0.679 120.992 120.400 -0.146 0.000 2.400 127 D HA -0.002 4.639 4.640 0.001 0.000 0.238 127 D C 0.009 176.186 176.300 -0.205 0.000 1.157 127 D CA 0.477 54.366 54.000 -0.186 0.000 0.889 127 D CB 0.094 40.861 40.800 -0.056 0.000 1.199 127 D HN 0.425 nan 8.370 nan 0.000 0.436 128 H N 0.882 119.970 119.070 0.031 0.000 2.782 128 H HA 0.339 4.895 4.556 0.001 0.000 0.285 128 H C -0.176 175.168 175.328 0.027 0.000 1.093 128 H CA -0.366 55.699 56.048 0.028 0.000 1.410 128 H CB 0.485 30.266 29.762 0.031 0.000 1.439 128 H HN 0.047 nan 8.280 nan 0.000 0.469 129 L N 3.025 124.328 121.223 0.134 0.000 2.333 129 L HA 0.267 4.608 4.340 0.001 0.000 0.269 129 L C -0.006 176.908 176.870 0.072 0.000 1.010 129 L CA -1.304 53.586 54.840 0.083 0.000 0.818 129 L CB 1.441 43.531 42.059 0.053 0.000 1.306 129 L HN 0.751 nan 8.230 nan 0.000 0.430 130 D N 0.000 120.432 120.400 0.053 0.000 6.856 130 D HA 0.000 4.641 4.640 0.001 0.000 0.175 130 D CA 0.000 54.023 54.000 0.039 0.000 0.868 130 D CB 0.000 40.818 40.800 0.030 0.000 0.688 130 D HN 0.000 nan 8.370 nan 0.000 0.683