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 2zae_1_D DATA FIRST_RESID 12 DATA SEQUENCE KKEKKKIAIE RIDTLFTLAE RVARYSPDLA KRYVELALEI QKKAKVKIPR DATA SEQUENCE KWKRRYCKRC HTFLIPGVNA RVRLRTKRMP HVVITCLECG YIMRYPYL 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.605 176.600 0.008 0.000 0.988 12 K CA 0.000 56.291 56.287 0.007 0.000 0.838 12 K CB 0.000 32.505 32.500 0.008 0.000 1.064 13 K N 1.367 121.772 120.400 0.008 0.000 2.148 13 K HA -0.135 4.185 4.320 0.000 0.000 0.204 13 K C 1.595 178.200 176.600 0.009 0.000 1.050 13 K CA 1.263 57.555 56.287 0.009 0.000 0.942 13 K CB 0.222 32.727 32.500 0.008 0.000 0.724 13 K HN 0.297 nan 8.250 nan 0.000 0.446 14 E N 1.195 121.399 120.200 0.007 0.000 2.046 14 E HA -0.163 4.187 4.350 0.000 0.000 0.190 14 E C 2.103 178.707 176.600 0.007 0.000 0.982 14 E CA 0.909 57.312 56.400 0.007 0.000 0.800 14 E CB 0.184 29.887 29.700 0.005 0.000 0.756 14 E HN -0.042 nan 8.360 nan 0.000 0.449 15 K N 1.041 121.446 120.400 0.007 0.000 2.074 15 K HA -0.195 4.125 4.320 0.000 0.000 0.209 15 K C 2.002 178.608 176.600 0.011 0.000 1.048 15 K CA 1.523 57.814 56.287 0.007 0.000 0.926 15 K CB -0.061 32.443 32.500 0.007 0.000 0.713 15 K HN 0.096 nan 8.250 nan 0.000 0.444 16 K N 0.452 120.860 120.400 0.013 0.000 2.025 16 K HA -0.109 4.211 4.320 0.000 0.000 0.207 16 K C 2.245 178.857 176.600 0.020 0.000 1.049 16 K CA 0.848 57.146 56.287 0.017 0.000 0.933 16 K CB -0.127 32.384 32.500 0.018 0.000 0.714 16 K HN 0.043 nan 8.250 nan 0.000 0.438 17 K N 1.214 121.624 120.400 0.017 0.000 2.020 17 K HA -0.183 4.137 4.320 0.000 0.000 0.212 17 K C 2.031 178.643 176.600 0.019 0.000 1.050 17 K CA 1.355 57.653 56.287 0.019 0.000 0.929 17 K CB -0.100 32.409 32.500 0.014 0.000 0.714 17 K HN 0.020 nan 8.250 nan 0.000 0.443 18 I N 1.368 121.946 120.570 0.014 0.000 2.163 18 I HA -0.248 3.922 4.170 0.000 0.000 0.243 18 I C 2.626 178.750 176.117 0.012 0.000 1.085 18 I CA 1.498 62.804 61.300 0.010 0.000 1.347 18 I CB -1.829 36.173 38.000 0.003 0.000 1.044 18 I HN 0.168 nan 8.210 nan 0.000 0.408 19 A N 1.363 124.192 122.820 0.015 0.000 1.892 19 A HA -0.243 4.077 4.320 0.000 0.000 0.218 19 A C 2.302 179.905 177.584 0.033 0.000 1.188 19 A CA 2.429 54.477 52.037 0.018 0.000 0.631 19 A CB -1.018 17.995 19.000 0.021 0.000 0.822 19 A HN 0.545 nan 8.150 nan 0.000 0.447 20 I N -1.467 119.129 120.570 0.043 0.000 2.617 20 I HA -0.069 4.102 4.170 0.000 0.000 0.256 20 I C 1.754 177.915 176.117 0.073 0.000 1.167 20 I CA 1.922 63.261 61.300 0.067 0.000 1.469 20 I CB -0.440 37.602 38.000 0.070 0.000 1.098 20 I HN 0.366 nan 8.210 nan 0.000 0.436 21 E N 1.063 121.293 120.200 0.049 0.000 2.077 21 E HA -0.210 4.140 4.350 0.000 0.000 0.193 21 E C 2.265 178.880 176.600 0.024 0.000 0.989 21 E CA 1.312 57.738 56.400 0.043 0.000 0.800 21 E CB -0.164 29.551 29.700 0.025 0.000 0.746 21 E HN 0.553 nan 8.360 nan 0.000 0.452 22 R N 0.416 120.920 120.500 0.006 0.000 2.070 22 R HA -0.111 4.229 4.340 0.000 0.000 0.233 22 R C 2.478 178.761 176.300 -0.029 0.000 1.137 22 R CA 1.211 57.296 56.100 -0.026 0.000 0.945 22 R CB -0.431 29.852 30.300 -0.028 0.000 0.845 22 R HN 0.182 nan 8.270 nan 0.000 0.430 23 I N 1.033 121.617 120.570 0.023 0.000 2.151 23 I HA -0.319 3.851 4.170 0.000 0.000 0.243 23 I C 2.245 178.413 176.117 0.086 0.000 1.080 23 I CA 1.492 62.841 61.300 0.081 0.000 1.339 23 I CB -0.381 37.706 38.000 0.145 0.000 1.039 23 I HN 0.174 nan 8.210 nan 0.000 0.409 24 D N 0.429 120.898 120.400 0.116 0.000 2.104 24 D HA -0.166 4.475 4.640 0.000 0.000 0.194 24 D C 2.121 178.440 176.300 0.031 0.000 0.994 24 D CA 1.748 55.864 54.000 0.193 0.000 0.830 24 D CB -0.064 40.892 40.800 0.259 0.000 0.959 24 D HN 0.193 nan 8.370 nan 0.000 0.452 25 T N 0.363 114.901 114.554 -0.027 0.000 2.652 25 T HA -0.121 4.229 4.350 0.000 0.000 0.267 25 T C 2.150 176.700 174.700 -0.249 0.000 1.039 25 T CA 1.040 63.074 62.100 -0.110 0.000 1.153 25 T CB -0.403 68.394 68.868 -0.117 0.000 0.863 25 T HN 0.146 nan 8.240 nan 0.000 0.428 26 L N -0.544 120.505 121.223 -0.290 0.000 2.046 26 L HA -0.067 4.273 4.340 0.000 0.000 0.208 26 L C 2.344 178.908 176.870 -0.511 0.000 1.077 26 L CA 1.415 55.990 54.840 -0.442 0.000 0.747 26 L CB -0.518 41.320 42.059 -0.369 0.000 0.896 26 L HN 0.200 nan 8.230 nan 0.000 0.432 27 F N -0.135 119.445 119.950 -0.617 0.000 2.146 27 F HA -0.183 4.344 4.527 0.000 0.000 0.298 27 F C 2.656 177.820 175.800 -1.060 0.000 1.096 27 F CA 1.612 59.025 58.000 -0.978 0.000 1.275 27 F CB -0.806 37.102 39.000 -1.820 0.000 1.008 27 F HN -0.018 nan 8.300 nan 0.000 0.480 28 T N 0.719 114.924 114.554 -0.582 0.000 2.720 28 T HA -0.207 4.144 4.350 0.000 0.000 0.268 28 T C 2.229 176.814 174.700 -0.191 0.000 1.037 28 T CA 1.374 63.380 62.100 -0.157 0.000 1.144 28 T CB -0.576 68.327 68.868 0.059 0.000 0.864 28 T HN 0.161 nan 8.240 nan 0.000 0.444 29 L N 0.625 121.689 121.223 -0.265 0.000 2.017 29 L HA -0.103 4.237 4.340 0.000 0.000 0.208 29 L C 3.073 179.869 176.870 -0.124 0.000 1.073 29 L CA 1.241 55.945 54.840 -0.226 0.000 0.745 29 L CB -0.704 41.058 42.059 -0.494 0.000 0.894 29 L HN 0.256 nan 8.230 nan 0.000 0.432 30 A N -0.287 122.406 122.820 -0.212 0.000 1.917 30 A HA -0.301 4.019 4.320 0.000 0.000 0.219 30 A C 2.255 179.391 177.584 -0.747 0.000 1.182 30 A CA 2.135 53.961 52.037 -0.352 0.000 0.633 30 A CB -0.589 18.118 19.000 -0.489 0.000 0.819 30 A HN 0.514 nan 8.150 nan 0.000 0.448 31 E N -0.633 119.004 120.200 -0.938 0.000 2.106 31 E HA -0.209 4.142 4.350 0.000 0.000 0.192 31 E C 2.215 178.683 176.600 -0.219 0.000 0.984 31 E CA 0.861 56.813 56.400 -0.747 0.000 0.806 31 E CB -0.041 29.539 29.700 -0.201 0.000 0.750 31 E HN 0.474 nan 8.360 nan 0.000 0.458 32 R N 0.182 120.612 120.500 -0.117 0.000 2.066 32 R HA -0.100 4.240 4.340 0.000 0.000 0.232 32 R C 2.535 178.875 176.300 0.067 0.000 1.131 32 R CA 1.534 57.641 56.100 0.012 0.000 0.955 32 R CB -0.908 29.413 30.300 0.034 0.000 0.851 32 R HN 0.322 nan 8.270 nan 0.000 0.432 33 V N -1.892 118.046 119.914 0.041 0.000 3.541 33 V HA 0.276 4.396 4.120 0.000 0.000 0.267 33 V C 2.132 178.250 176.094 0.041 0.000 1.213 33 V CA 0.988 63.360 62.300 0.120 0.000 1.149 33 V CB -0.140 31.746 31.823 0.105 0.000 0.822 33 V HN 0.120 nan 8.190 nan 0.000 0.462 34 A N 2.694 125.482 122.820 -0.053 0.000 1.933 34 A HA -0.190 4.130 4.320 0.000 0.000 0.218 34 A C 2.407 179.957 177.584 -0.057 0.000 1.175 34 A CA 2.087 54.105 52.037 -0.032 0.000 0.628 34 A CB -0.536 18.491 19.000 0.045 0.000 0.814 34 A HN 0.807 nan 8.150 nan 0.000 0.444 35 R N -2.087 118.299 120.500 -0.190 0.000 2.189 35 R HA -0.033 4.307 4.340 0.000 0.000 0.218 35 R C 1.496 177.588 176.300 -0.347 0.000 1.074 35 R CA 1.657 57.567 56.100 -0.317 0.000 0.991 35 R CB -0.517 29.491 30.300 -0.486 0.000 0.883 35 R HN 0.578 nan 8.270 nan 0.000 0.457 36 Y N -0.365 119.941 120.300 0.009 0.000 2.500 36 Y HA 0.272 4.822 4.550 0.000 0.000 0.284 36 Y C 0.933 176.826 175.900 -0.013 0.000 1.118 36 Y CA -0.043 58.057 58.100 -0.000 0.000 1.241 36 Y CB 0.709 39.167 38.460 -0.002 0.000 1.171 36 Y HN -0.013 nan 8.280 nan 0.000 0.540 37 S N 0.768 116.535 115.700 0.113 0.000 2.389 37 S HA 0.320 4.790 4.470 0.000 0.000 0.201 37 S C -2.399 172.187 174.600 -0.023 0.000 1.422 37 S CA -1.522 56.696 58.200 0.029 0.000 1.216 37 S CB 0.464 63.666 63.200 0.004 0.000 1.130 37 S HN -0.126 nan 8.310 nan 0.000 0.465 38 P HA -0.047 nan 4.420 nan 0.000 0.220 38 P C 0.681 177.960 177.300 -0.034 0.000 1.148 38 P CA 0.956 64.054 63.100 -0.004 0.000 0.803 38 P CB 0.192 31.903 31.700 0.018 0.000 0.782 39 D N -1.100 119.269 120.400 -0.052 0.000 2.149 39 D HA -0.091 4.549 4.640 0.000 0.000 0.201 39 D C 1.824 178.027 176.300 -0.160 0.000 0.972 39 D CA 0.727 54.681 54.000 -0.077 0.000 0.835 39 D CB -0.750 40.013 40.800 -0.061 0.000 0.966 39 D HN 0.042 nan 8.370 nan 0.000 0.476 40 L N 1.024 122.118 121.223 -0.216 0.000 2.027 40 L HA -0.031 4.309 4.340 0.000 0.000 0.206 40 L C 2.139 178.607 176.870 -0.670 0.000 1.074 40 L CA 1.550 56.127 54.840 -0.438 0.000 0.745 40 L CB -0.852 40.981 42.059 -0.377 0.000 0.898 40 L HN -0.031 nan 8.230 nan 0.000 0.433 41 A N -0.726 121.866 122.820 -0.380 0.000 1.908 41 A HA -0.303 4.017 4.320 0.000 0.000 0.218 41 A C 2.398 179.869 177.584 -0.188 0.000 1.181 41 A CA 2.108 53.988 52.037 -0.261 0.000 0.627 41 A CB -0.611 18.330 19.000 -0.098 0.000 0.818 41 A HN 0.437 nan 8.150 nan 0.000 0.445 42 K N -0.400 119.924 120.400 -0.126 0.000 2.063 42 K HA -0.207 4.113 4.320 0.000 0.000 0.208 42 K C 2.241 178.759 176.600 -0.137 0.000 1.048 42 K CA 1.770 58.018 56.287 -0.066 0.000 0.928 42 K CB -0.174 32.313 32.500 -0.022 0.000 0.713 42 K HN 0.356 nan 8.250 nan 0.000 0.442 43 R N -0.295 120.077 120.500 -0.215 0.000 2.091 43 R HA -0.167 4.173 4.340 0.000 0.000 0.238 43 R C 1.884 178.097 176.300 -0.145 0.000 1.136 43 R CA 1.860 57.839 56.100 -0.203 0.000 0.959 43 R CB -0.971 29.172 30.300 -0.263 0.000 0.856 43 R HN 0.292 nan 8.270 nan 0.000 0.437 44 Y N -0.182 119.988 120.300 -0.217 0.000 2.181 44 Y HA -0.086 4.464 4.550 0.000 0.000 0.288 44 Y C 2.417 178.037 175.900 -0.467 0.000 1.146 44 Y CA 0.792 58.705 58.100 -0.312 0.000 1.164 44 Y CB -0.940 37.318 38.460 -0.338 0.000 0.982 44 Y HN -0.100 nan 8.280 nan 0.000 0.515 45 V N 0.199 119.908 119.914 -0.343 0.000 2.261 45 V HA -0.274 3.846 4.120 0.000 0.000 0.246 45 V C 2.111 177.930 176.094 -0.459 0.000 1.047 45 V CA 2.084 64.040 62.300 -0.574 0.000 1.015 45 V CB -0.606 31.023 31.823 -0.324 0.000 0.642 45 V HN 0.357 nan 8.190 nan 0.000 0.446 46 E N -0.180 119.828 120.200 -0.320 0.000 2.118 46 E HA -0.218 4.133 4.350 0.000 0.000 0.195 46 E C 2.267 178.732 176.600 -0.225 0.000 0.992 46 E CA 1.235 57.452 56.400 -0.305 0.000 0.804 46 E CB -0.186 29.395 29.700 -0.198 0.000 0.741 46 E HN 0.466 nan 8.360 nan 0.000 0.458 47 L N 0.428 121.546 121.223 -0.175 0.000 2.017 47 L HA -0.209 4.131 4.340 0.000 0.000 0.208 47 L C 2.531 179.314 176.870 -0.146 0.000 1.073 47 L CA 1.127 55.891 54.840 -0.127 0.000 0.745 47 L CB -0.421 41.593 42.059 -0.075 0.000 0.894 47 L HN 0.179 nan 8.230 nan 0.000 0.432 48 A N -0.016 122.673 122.820 -0.218 0.000 1.908 48 A HA -0.221 4.100 4.320 0.000 0.000 0.218 48 A C 2.138 179.666 177.584 -0.093 0.000 1.181 48 A CA 1.601 53.538 52.037 -0.167 0.000 0.627 48 A CB -0.706 18.131 19.000 -0.272 0.000 0.818 48 A HN 0.448 nan 8.150 nan 0.000 0.445 49 L N -0.994 120.130 121.223 -0.164 0.000 2.093 49 L HA -0.137 4.203 4.340 0.000 0.000 0.208 49 L C 2.609 179.438 176.870 -0.068 0.000 1.085 49 L CA 1.058 55.828 54.840 -0.116 0.000 0.755 49 L CB -0.593 41.339 42.059 -0.211 0.000 0.904 49 L HN 0.264 nan 8.230 nan 0.000 0.435 50 E N 0.611 120.761 120.200 -0.085 0.000 2.085 50 E HA -0.200 4.150 4.350 0.000 0.000 0.194 50 E C 2.273 178.855 176.600 -0.029 0.000 0.994 50 E CA 1.395 57.764 56.400 -0.052 0.000 0.801 50 E CB -0.189 29.477 29.700 -0.057 0.000 0.743 50 E HN 0.504 nan 8.360 nan 0.000 0.453 51 I N 0.835 121.385 120.570 -0.032 0.000 2.252 51 I HA -0.258 3.912 4.170 0.000 0.000 0.245 51 I C 2.785 178.905 176.117 0.005 0.000 1.102 51 I CA 0.929 62.220 61.300 -0.015 0.000 1.385 51 I CB -0.327 37.662 38.000 -0.019 0.000 1.064 51 I HN 0.144 nan 8.210 nan 0.000 0.414 52 Q N 1.634 121.443 119.800 0.014 0.000 2.077 52 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 52 Q C 2.160 178.179 176.000 0.031 0.000 0.989 52 Q CA 1.887 57.712 55.803 0.036 0.000 0.853 52 Q CB -0.004 28.767 28.738 0.054 0.000 0.907 52 Q HN 0.487 nan 8.270 nan 0.000 0.418 53 K N 0.010 120.423 120.400 0.021 0.000 2.026 53 K HA -0.122 4.198 4.320 0.000 0.000 0.208 53 K C 2.202 178.812 176.600 0.017 0.000 1.048 53 K CA 1.105 57.405 56.287 0.022 0.000 0.929 53 K CB -0.071 32.438 32.500 0.016 0.000 0.713 53 K HN 0.124 nan 8.250 nan 0.000 0.439 54 K N 0.360 120.766 120.400 0.010 0.000 2.097 54 K HA -0.056 4.264 4.320 0.000 0.000 0.205 54 K C 2.107 178.713 176.600 0.011 0.000 1.050 54 K CA 1.141 57.433 56.287 0.007 0.000 0.938 54 K CB -0.073 32.427 32.500 0.001 0.000 0.718 54 K HN 0.114 nan 8.250 nan 0.000 0.442 55 A N 1.179 124.007 122.820 0.013 0.000 2.072 55 A HA -0.053 4.267 4.320 0.000 0.000 0.216 55 A C 0.295 177.891 177.584 0.020 0.000 1.156 55 A CA 0.499 52.546 52.037 0.015 0.000 0.701 55 A CB 0.003 19.013 19.000 0.017 0.000 0.816 55 A HN 0.242 nan 8.150 nan 0.000 0.458 56 K N -1.202 119.212 120.400 0.024 0.000 3.167 56 K HA -0.126 4.194 4.320 0.000 0.000 0.272 56 K C -0.020 176.600 176.600 0.032 0.000 1.137 56 K CA 0.906 57.210 56.287 0.028 0.000 0.800 56 K CB -3.052 29.462 32.500 0.023 0.000 1.253 56 K HN 0.940 nan 8.250 nan 0.000 0.497 57 V N -1.898 118.039 119.914 0.037 0.000 2.975 57 V HA 0.618 4.739 4.120 0.000 0.000 0.318 57 V C 0.619 176.746 176.094 0.056 0.000 1.077 57 V CA -1.099 61.227 62.300 0.043 0.000 1.000 57 V CB 2.020 33.868 31.823 0.043 0.000 1.066 57 V HN 0.309 nan 8.190 nan 0.000 0.452 58 K N 1.739 122.174 120.400 0.058 0.000 2.118 58 K HA 0.642 4.962 4.320 0.000 0.000 0.267 58 K C -0.696 175.955 176.600 0.084 0.000 0.991 58 K CA -0.677 55.653 56.287 0.072 0.000 0.916 58 K CB 1.384 33.921 32.500 0.063 0.000 1.041 58 K HN 0.591 nan 8.250 nan 0.000 0.455 59 I N 4.157 124.792 120.570 0.109 0.000 2.587 59 I HA 0.018 4.189 4.170 0.000 0.000 0.284 59 I C -1.675 174.491 176.117 0.082 0.000 1.134 59 I CA -1.498 59.873 61.300 0.117 0.000 1.410 59 I CB 0.284 38.379 38.000 0.159 0.000 1.392 59 I HN 0.610 nan 8.210 nan 0.000 0.545 60 P HA -0.022 nan 4.420 nan 0.000 0.269 60 P C 0.356 177.634 177.300 -0.036 0.000 1.217 60 P CA -0.356 62.764 63.100 0.032 0.000 0.783 60 P CB 0.614 32.351 31.700 0.062 0.000 0.898 61 R N 3.493 123.945 120.500 -0.079 0.000 2.117 61 R HA -0.208 4.133 4.340 0.000 0.000 0.243 61 R C 2.048 178.212 176.300 -0.227 0.000 1.143 61 R CA 2.462 58.483 56.100 -0.131 0.000 0.968 61 R CB -0.839 29.389 30.300 -0.120 0.000 0.863 61 R HN 0.545 nan 8.270 nan 0.000 0.444 62 K N -1.645 118.554 120.400 -0.334 0.000 2.365 62 K HA -0.104 4.216 4.320 0.000 0.000 0.199 62 K C 1.103 177.283 176.600 -0.701 0.000 1.045 62 K CA 1.345 57.289 56.287 -0.572 0.000 0.962 62 K CB -0.203 31.854 32.500 -0.740 0.000 0.759 62 K HN 0.397 nan 8.250 nan 0.000 0.469 63 W N 1.790 122.943 121.300 -0.244 0.000 2.940 63 W HA 0.203 4.863 4.660 0.000 0.000 0.297 63 W C 1.633 177.921 176.519 -0.386 0.000 1.149 63 W CA -0.584 56.485 57.345 -0.460 0.000 1.564 63 W CB 0.646 29.546 29.460 -0.933 0.000 1.010 63 W HN -0.000 nan 8.180 nan 0.000 0.578 64 K N 1.271 121.645 120.400 -0.043 0.000 2.280 64 K HA -0.042 4.279 4.320 0.000 0.000 0.202 64 K C 1.342 177.898 176.600 -0.074 0.000 1.047 64 K CA 1.111 57.422 56.287 0.041 0.000 0.942 64 K CB -0.248 32.263 32.500 0.019 0.000 0.739 64 K HN 0.150 nan 8.250 nan 0.000 0.457 65 R N 0.052 120.406 120.500 -0.243 0.000 2.362 65 R HA 0.202 4.542 4.340 0.000 0.000 0.227 65 R C 0.835 177.039 176.300 -0.160 0.000 0.905 65 R CA -0.222 55.649 56.100 -0.381 0.000 1.067 65 R CB 0.471 30.396 30.300 -0.625 0.000 1.078 65 R HN 0.052 nan 8.270 nan 0.000 0.516 66 R N 0.453 120.951 120.500 -0.004 0.000 2.427 66 R HA 0.115 4.455 4.340 0.000 0.000 0.262 66 R C -0.409 175.917 176.300 0.043 0.000 0.943 66 R CA 0.106 56.180 56.100 -0.043 0.000 1.081 66 R CB -0.012 30.356 30.300 0.114 0.000 1.166 66 R HN 0.236 nan 8.270 nan 0.000 0.534 67 Y N -3.947 116.417 120.300 0.106 0.000 2.534 67 Y HA 0.427 4.977 4.550 0.000 0.000 0.345 67 Y C -0.466 175.552 175.900 0.197 0.000 1.031 67 Y CA -1.706 56.508 58.100 0.190 0.000 1.022 67 Y CB 0.620 39.315 38.460 0.392 0.000 1.292 67 Y HN -0.133 nan 8.280 nan 0.000 0.459 68 C N 5.128 124.535 119.300 0.177 0.000 2.627 68 C HA 0.220 4.680 4.460 0.000 0.000 0.404 68 C C 1.305 176.341 174.990 0.076 0.000 1.340 68 C CA -0.272 58.802 59.018 0.092 0.000 1.758 68 C CB -0.510 27.287 27.740 0.096 0.000 2.501 68 C HN 1.061 nan 8.230 nan 0.000 0.588 69 K N 3.485 123.869 120.400 -0.027 0.000 2.504 69 K HA -0.075 4.245 4.320 0.000 0.000 0.195 69 K C 2.131 178.516 176.600 -0.358 0.000 1.036 69 K CA 0.707 56.981 56.287 -0.022 0.000 0.984 69 K CB 0.123 32.660 32.500 0.063 0.000 0.788 69 K HN 0.733 nan 8.250 nan 0.000 0.488 70 R N 0.586 120.727 120.500 -0.599 0.000 2.056 70 R HA -0.041 4.300 4.340 0.000 0.000 0.215 70 R C 2.334 178.323 176.300 -0.518 0.000 1.205 70 R CA 1.374 57.074 56.100 -0.666 0.000 1.020 70 R CB -0.190 29.603 30.300 -0.845 0.000 0.911 70 R HN 0.339 nan 8.270 nan 0.000 0.451 71 C N -1.013 118.101 119.300 -0.311 0.000 2.696 71 C HA 0.379 4.840 4.460 0.000 0.000 0.264 71 C C 0.463 175.409 174.990 -0.073 0.000 1.288 71 C CA 0.094 59.002 59.018 -0.183 0.000 1.717 71 C CB -1.315 26.387 27.740 -0.063 0.000 1.893 71 C HN 0.841 nan 8.230 nan 0.000 0.577 72 H N -0.137 118.995 119.070 0.105 0.000 3.211 72 H HA -0.176 4.380 4.556 0.000 0.000 0.240 72 H C 0.592 176.021 175.328 0.168 0.000 1.148 72 H CA 0.858 57.015 56.048 0.181 0.000 1.160 72 H CB -1.982 27.839 29.762 0.099 0.000 1.232 72 H HN 0.627 nan 8.280 nan 0.000 0.321 73 T N -0.035 114.654 114.554 0.225 0.000 2.926 73 T HA 0.194 4.544 4.350 0.000 0.000 0.307 73 T C 0.037 174.902 174.700 0.275 0.000 1.059 73 T CA -0.459 61.761 62.100 0.201 0.000 1.122 73 T CB 0.230 69.177 68.868 0.133 0.000 0.972 73 T HN 0.276 nan 8.240 nan 0.000 0.545 74 F N 5.489 125.531 119.950 0.154 0.000 2.504 74 F HA 0.420 4.948 4.527 0.000 0.000 0.369 74 F C -0.397 175.513 175.800 0.183 0.000 1.082 74 F CA -0.656 57.465 58.000 0.203 0.000 1.216 74 F CB 0.218 39.301 39.000 0.138 0.000 1.108 74 F HN 0.396 nan 8.300 nan 0.000 0.554 75 L N 7.885 128.825 121.223 -0.471 0.000 2.275 75 L HA 0.414 4.755 4.340 0.000 0.000 0.288 75 L C -0.657 176.051 176.870 -0.271 0.000 1.046 75 L CA -0.523 54.172 54.840 -0.242 0.000 0.805 75 L CB 1.179 43.157 42.059 -0.135 0.000 1.193 75 L HN 0.501 nan 8.230 nan 0.000 0.426 76 I N 4.976 125.530 120.570 -0.027 0.000 2.420 76 I HA 0.314 4.484 4.170 0.000 0.000 0.282 76 I C -2.260 173.876 176.117 0.032 0.000 1.019 76 I CA -1.974 59.358 61.300 0.054 0.000 1.130 76 I CB 1.528 39.619 38.000 0.152 0.000 1.262 76 I HN 0.303 nan 8.210 nan 0.000 0.454 77 P HA 0.076 nan 4.420 nan 0.000 0.262 77 P C 1.009 178.322 177.300 0.021 0.000 1.182 77 P CA 0.737 63.844 63.100 0.012 0.000 0.761 77 P CB 0.650 32.354 31.700 0.007 0.000 0.795 78 G N 1.107 109.916 108.800 0.016 0.000 2.199 78 G HA2 -0.265 3.696 3.960 0.000 0.000 0.254 78 G HA3 -0.265 3.696 3.960 0.000 0.000 0.254 78 G C 0.609 175.521 174.900 0.020 0.000 0.982 78 G CA 0.316 45.426 45.100 0.016 0.000 0.632 78 G HN 0.427 nan 8.290 nan 0.000 0.529 79 V N 0.566 120.496 119.914 0.026 0.000 3.097 79 V HA 0.223 4.343 4.120 0.000 0.000 0.223 79 V C 1.576 177.687 176.094 0.028 0.000 1.199 79 V CA 1.519 63.836 62.300 0.027 0.000 1.260 79 V CB 0.200 32.045 31.823 0.036 0.000 1.155 79 V HN 0.582 nan 8.190 nan 0.000 0.509 80 N N 0.781 119.502 118.700 0.035 0.000 2.291 80 N HA 0.466 5.207 4.740 0.000 0.000 0.244 80 N C -0.467 175.061 175.510 0.030 0.000 1.216 80 N CA 0.555 53.626 53.050 0.036 0.000 0.879 80 N CB 1.283 39.800 38.487 0.050 0.000 1.167 80 N HN 0.430 nan 8.380 nan 0.000 0.515 81 A N 0.201 123.033 122.820 0.021 0.000 2.517 81 A HA 0.627 4.947 4.320 0.000 0.000 0.297 81 A C -1.204 176.386 177.584 0.009 0.000 1.050 81 A CA -0.859 51.187 52.037 0.014 0.000 0.694 81 A CB 1.766 20.768 19.000 0.003 0.000 1.277 81 A HN 0.221 nan 8.150 nan 0.000 0.400 82 R N 1.963 122.467 120.500 0.006 0.000 2.294 82 R HA 0.640 4.980 4.340 0.000 0.000 0.319 82 R C -1.653 174.645 176.300 -0.003 0.000 0.984 82 R CA -0.272 55.828 56.100 -0.000 0.000 0.861 82 R CB 1.224 31.521 30.300 -0.004 0.000 1.104 82 R HN 0.489 nan 8.270 nan 0.000 0.451 83 V N 5.612 125.521 119.914 -0.007 0.000 2.409 83 V HA 0.464 4.585 4.120 0.000 0.000 0.291 83 V C -0.081 175.998 176.094 -0.026 0.000 1.020 83 V CA -0.700 61.595 62.300 -0.009 0.000 0.848 83 V CB 1.523 33.344 31.823 -0.004 0.000 0.990 83 V HN 0.724 nan 8.190 nan 0.000 0.430 84 R N 3.910 124.384 120.500 -0.044 0.000 2.439 84 R HA 0.566 4.906 4.340 0.000 0.000 0.310 84 R C -1.115 175.110 176.300 -0.124 0.000 0.955 84 R CA -0.674 55.381 56.100 -0.076 0.000 0.853 84 R CB 1.784 32.037 30.300 -0.078 0.000 1.171 84 R HN 0.636 nan 8.270 nan 0.000 0.449 85 L N 3.921 125.067 121.223 -0.130 0.000 2.305 85 L HA 0.427 4.767 4.340 0.000 0.000 0.281 85 L C -0.498 176.236 176.870 -0.225 0.000 1.085 85 L CA -0.419 54.308 54.840 -0.189 0.000 0.813 85 L CB 0.738 42.679 42.059 -0.195 0.000 1.157 85 L HN 0.469 nan 8.230 nan 0.000 0.436 86 R N 1.149 121.467 120.500 -0.303 0.000 2.388 86 R HA 0.254 4.594 4.340 0.000 0.000 0.314 86 R C 0.453 176.679 176.300 -0.123 0.000 0.959 86 R CA -0.201 55.768 56.100 -0.218 0.000 0.851 86 R CB 1.491 31.625 30.300 -0.276 0.000 1.168 86 R HN 0.651 nan 8.270 nan 0.000 0.472 87 T N -1.749 112.742 114.554 -0.105 0.000 3.085 87 T HA 0.178 4.528 4.350 0.000 0.000 0.264 87 T C 1.063 175.744 174.700 -0.032 0.000 1.019 87 T CA -0.266 61.776 62.100 -0.097 0.000 0.910 87 T CB 0.158 68.937 68.868 -0.149 0.000 1.059 87 T HN 0.296 nan 8.240 nan 0.000 0.542 88 K N 1.250 121.647 120.400 -0.004 0.000 2.057 88 K HA 0.025 4.346 4.320 0.000 0.000 0.206 88 K C 2.276 178.882 176.600 0.010 0.000 1.050 88 K CA 1.211 57.499 56.287 0.001 0.000 0.935 88 K CB 0.123 32.627 32.500 0.007 0.000 0.715 88 K HN 0.526 nan 8.250 nan 0.000 0.439 89 R N -0.412 120.103 120.500 0.025 0.000 2.271 89 R HA 0.285 4.625 4.340 0.000 0.000 0.117 89 R C 0.223 176.542 176.300 0.031 0.000 1.644 89 R CA -0.526 55.585 56.100 0.019 0.000 1.414 89 R CB -0.180 30.125 30.300 0.007 0.000 1.196 89 R HN -0.111 nan 8.270 nan 0.000 0.447 90 M N 3.407 123.025 119.600 0.030 0.000 2.266 90 M HA 0.288 4.768 4.480 0.000 0.000 0.340 90 M C -2.189 174.170 176.300 0.097 0.000 1.486 90 M CA -1.717 53.611 55.300 0.046 0.000 1.209 90 M CB 0.711 33.322 32.600 0.018 0.000 1.714 90 M HN 0.128 nan 8.290 nan 0.000 0.459 91 P HA 0.035 nan 4.420 nan 0.000 0.268 91 P C -1.058 176.402 177.300 0.268 0.000 1.204 91 P CA 0.325 63.517 63.100 0.152 0.000 0.768 91 P CB 0.381 32.152 31.700 0.119 0.000 0.842 92 H N 0.301 119.408 119.070 0.062 0.000 2.985 92 H HA 0.573 5.129 4.556 0.000 0.000 0.360 92 H C -1.606 173.776 175.328 0.090 0.000 1.221 92 H CA -1.157 54.950 56.048 0.099 0.000 1.121 92 H CB 0.521 30.314 29.762 0.051 0.000 1.854 92 H HN 0.042 nan 8.280 nan 0.000 0.551 93 V N 1.772 121.717 119.914 0.052 0.000 2.459 93 V HA 0.341 4.461 4.120 0.000 0.000 0.295 93 V C 0.065 176.164 176.094 0.008 0.000 1.029 93 V CA -0.900 61.398 62.300 -0.003 0.000 0.874 93 V CB 1.407 33.322 31.823 0.153 0.000 0.985 93 V HN 0.557 nan 8.190 nan 0.000 0.438 94 V N 5.951 125.813 119.914 -0.085 0.000 2.370 94 V HA 0.505 4.625 4.120 0.000 0.000 0.283 94 V C -0.149 175.949 176.094 0.006 0.000 1.023 94 V CA -0.347 61.937 62.300 -0.027 0.000 0.857 94 V CB 1.452 33.237 31.823 -0.062 0.000 0.985 94 V HN 0.655 nan 8.190 nan 0.000 0.443 95 I N 3.888 124.483 120.570 0.041 0.000 2.389 95 I HA 0.433 4.603 4.170 0.000 0.000 0.288 95 I C -0.133 175.990 176.117 0.010 0.000 0.999 95 I CA -0.145 61.184 61.300 0.049 0.000 1.129 95 I CB 2.025 40.100 38.000 0.126 0.000 1.288 95 I HN 0.493 nan 8.210 nan 0.000 0.444 96 T N 4.600 119.155 114.554 0.003 0.000 2.770 96 T HA 0.134 4.484 4.350 0.000 0.000 0.283 96 T C -0.271 174.443 174.700 0.024 0.000 0.988 96 T CA -0.304 61.795 62.100 -0.002 0.000 0.957 96 T CB 1.280 70.141 68.868 -0.012 0.000 0.930 96 T HN 0.686 nan 8.240 nan 0.000 0.443 97 C N 5.745 125.077 119.300 0.052 0.000 2.624 97 C HA 0.280 4.741 4.460 0.000 0.000 0.397 97 C C 1.555 176.575 174.990 0.051 0.000 1.331 97 C CA -0.494 58.563 59.018 0.065 0.000 1.716 97 C CB -1.918 25.886 27.740 0.106 0.000 2.452 97 C HN 0.946 nan 8.230 nan 0.000 0.586 98 L N 5.108 126.355 121.223 0.039 0.000 2.627 98 L HA 0.139 4.480 4.340 0.000 0.000 0.232 98 L C 1.953 178.843 176.870 0.033 0.000 1.150 98 L CA 0.540 55.399 54.840 0.031 0.000 0.917 98 L CB -0.473 41.600 42.059 0.024 0.000 1.104 98 L HN 0.789 nan 8.230 nan 0.000 0.445 99 E N -0.060 120.164 120.200 0.041 0.000 2.201 99 E HA -0.068 4.282 4.350 0.000 0.000 0.193 99 E C 1.749 178.369 176.600 0.033 0.000 0.957 99 E CA 1.156 57.578 56.400 0.037 0.000 0.858 99 E CB 0.356 30.081 29.700 0.042 0.000 0.816 99 E HN 0.651 nan 8.360 nan 0.000 0.475 100 C N -2.153 117.173 119.300 0.043 0.000 3.882 100 C HA 0.639 5.099 4.460 0.000 0.000 0.340 100 C C 1.575 176.605 174.990 0.067 0.000 1.563 100 C CA 0.276 59.320 59.018 0.042 0.000 1.870 100 C CB 0.362 28.117 27.740 0.024 0.000 2.795 100 C HN 0.487 nan 8.230 nan 0.000 0.692 101 G N 0.289 109.134 108.800 0.075 0.000 2.157 101 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 101 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 101 G C -0.237 174.720 174.900 0.095 0.000 0.979 101 G CA 0.366 45.506 45.100 0.067 0.000 0.650 101 G HN 0.902 nan 8.290 nan 0.000 0.529 102 Y N 1.749 122.040 120.300 -0.016 0.000 2.511 102 Y HA 0.494 5.044 4.550 0.000 0.000 0.332 102 Y C 0.584 176.469 175.900 -0.024 0.000 1.177 102 Y CA -0.694 57.392 58.100 -0.024 0.000 1.422 102 Y CB 0.362 38.804 38.460 -0.031 0.000 1.271 102 Y HN 0.130 nan 8.280 nan 0.000 0.550 103 I N 7.661 127.868 120.570 -0.605 0.000 2.377 103 I HA 0.334 4.505 4.170 0.000 0.000 0.293 103 I C -0.575 175.202 176.117 -0.567 0.000 0.987 103 I CA -0.789 60.260 61.300 -0.418 0.000 1.185 103 I CB 1.017 38.844 38.000 -0.288 0.000 1.341 103 I HN 0.668 nan 8.210 nan 0.000 0.455 104 M N 6.314 125.731 119.600 -0.304 0.000 2.326 104 M HA 0.512 4.992 4.480 0.000 0.000 0.306 104 M C -0.479 175.612 176.300 -0.348 0.000 1.054 104 M CA -0.354 54.747 55.300 -0.331 0.000 0.922 104 M CB 2.835 35.342 32.600 -0.155 0.000 1.632 104 M HN 0.371 nan 8.290 nan 0.000 0.436 105 R N 1.963 122.156 120.500 -0.512 0.000 2.562 105 R HA 0.725 5.065 4.340 0.000 0.000 0.298 105 R C -1.786 174.171 176.300 -0.572 0.000 0.961 105 R CA -0.745 55.162 56.100 -0.322 0.000 0.881 105 R CB 1.889 32.133 30.300 -0.094 0.000 1.159 105 R HN 0.583 nan 8.270 nan 0.000 0.450 106 Y N 1.376 121.724 120.300 0.081 0.000 2.512 106 Y HA 0.381 4.931 4.550 0.000 0.000 0.348 106 Y C -2.134 173.835 175.900 0.116 0.000 0.990 106 Y CA -2.888 55.251 58.100 0.064 0.000 1.033 106 Y CB 1.640 40.117 38.460 0.028 0.000 1.259 106 Y HN 0.438 nan 8.280 nan 0.000 0.461 107 P HA -0.026 nan 4.420 nan 0.000 0.271 107 P C -0.164 177.261 177.300 0.209 0.000 1.216 107 P CA 0.181 63.403 63.100 0.204 0.000 0.776 107 P CB 1.222 32.995 31.700 0.122 0.000 0.881 108 Y N 4.232 124.586 120.300 0.092 0.000 2.206 108 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 108 Y C 0.983 176.899 175.900 0.027 0.000 1.123 108 Y CA 1.111 59.237 58.100 0.044 0.000 1.142 108 Y CB 0.182 38.660 38.460 0.029 0.000 1.006 108 Y HN 0.350 nan 8.280 nan 0.000 0.518 109 L N 0.000 121.315 121.223 0.153 0.000 2.949 109 L HA 0.000 4.340 4.340 0.000 0.000 0.249 109 L CA 0.000 54.870 54.840 0.051 0.000 0.813 109 L CB 0.000 42.098 42.059 0.065 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502