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 2d1h_1_B DATA FIRST_RESID 5 DATA SEQUENCE KLESKKDEIR CcYKITDTDV AVLLKXVEIE KPITSEELAD IFKLSKTTVE DATA SEQUENCE NSLKKLIELG LVVRTKTXXX XXXXPKYYYS ISSNILEKIR NDLLNcAKRX DATA SEQUENCE ELAAT 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.615 176.600 0.024 0.000 0.988 5 K CA 0.000 56.299 56.287 0.020 0.000 0.838 5 K CB 0.000 32.512 32.500 0.020 0.000 1.064 6 L N 3.198 124.438 121.223 0.028 0.000 2.189 6 L HA -0.154 4.186 4.340 -0.000 0.000 0.214 6 L C 2.369 179.258 176.870 0.032 0.000 1.097 6 L CA 2.212 57.072 54.840 0.033 0.000 0.764 6 L CB -0.315 41.764 42.059 0.033 0.000 0.900 6 L HN 0.375 nan 8.230 nan 0.000 0.436 7 E N -0.889 119.328 120.200 0.028 0.000 2.072 7 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 7 E C 2.135 178.750 176.600 0.026 0.000 0.982 7 E CA 1.299 57.716 56.400 0.028 0.000 0.803 7 E CB -0.198 29.517 29.700 0.025 0.000 0.755 7 E HN 0.550 nan 8.360 nan 0.000 0.453 8 S N -0.509 115.205 115.700 0.023 0.000 2.607 8 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 8 S C 1.027 175.640 174.600 0.022 0.000 0.969 8 S CA 0.154 58.367 58.200 0.020 0.000 0.927 8 S CB -0.082 63.128 63.200 0.017 0.000 0.772 8 S HN 0.167 nan 8.310 nan 0.000 0.533 9 K N 0.793 121.209 120.400 0.028 0.000 2.514 9 K HA 0.301 4.621 4.320 -0.000 0.000 0.207 9 K C 0.971 177.594 176.600 0.039 0.000 1.035 9 K CA -0.287 56.019 56.287 0.031 0.000 1.113 9 K CB 0.322 32.844 32.500 0.036 0.000 0.846 9 K HN 0.226 nan 8.250 nan 0.000 0.491 10 K N 1.077 121.497 120.400 0.034 0.000 2.103 10 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 10 K C 0.990 177.611 176.600 0.036 0.000 1.048 10 K CA 1.491 57.800 56.287 0.036 0.000 0.930 10 K CB 0.074 32.592 32.500 0.029 0.000 0.716 10 K HN 0.174 nan 8.250 nan 0.000 0.444 11 D N 1.023 121.440 120.400 0.028 0.000 2.077 11 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 11 D C 1.893 178.208 176.300 0.025 0.000 0.989 11 D CA 1.277 55.291 54.000 0.022 0.000 0.831 11 D CB -0.272 40.537 40.800 0.015 0.000 0.979 11 D HN 0.104 nan 8.370 nan 0.000 0.449 12 E N 0.747 120.960 120.200 0.022 0.000 2.065 12 E HA -0.156 4.194 4.350 -0.000 0.000 0.201 12 E C 2.333 178.951 176.600 0.029 0.000 1.016 12 E CA 0.586 56.994 56.400 0.014 0.000 0.818 12 E CB -0.465 29.241 29.700 0.010 0.000 0.749 12 E HN 0.383 nan 8.360 nan 0.000 0.453 13 I N 0.166 120.778 120.570 0.071 0.000 2.226 13 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 13 I C 2.635 178.864 176.117 0.188 0.000 1.100 13 I CA 1.182 62.582 61.300 0.166 0.000 1.374 13 I CB -0.262 37.840 38.000 0.169 0.000 1.057 13 I HN 0.048 nan 8.210 nan 0.000 0.413 14 R N 0.267 120.829 120.500 0.103 0.000 2.081 14 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 14 R C 2.436 178.778 176.300 0.069 0.000 1.131 14 R CA 2.034 58.183 56.100 0.081 0.000 0.960 14 R CB -0.258 30.067 30.300 0.042 0.000 0.856 14 R HN 0.421 nan 8.270 nan 0.000 0.436 15 C N -0.809 118.515 119.300 0.039 0.000 2.489 15 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 15 C C 2.958 177.941 174.990 -0.013 0.000 1.266 15 C CA 0.392 59.417 59.018 0.012 0.000 1.707 15 C CB -1.119 26.620 27.740 -0.002 0.000 2.059 15 C HN 0.756 nan 8.230 nan 0.000 0.481 16 c N 0.143 118.710 118.600 -0.056 0.000 2.401 16 c HA -0.189 4.381 4.570 -0.000 0.000 0.276 16 c C 2.417 176.365 174.090 -0.237 0.000 1.233 16 c CA 1.296 57.516 56.329 -0.182 0.000 1.753 16 c CB -1.452 40.881 42.510 -0.295 0.000 2.029 16 c HN 0.694 nan 8.230 nan 0.000 0.478 17 Y N 0.267 120.563 120.300 -0.007 0.000 2.462 17 Y HA 0.258 4.808 4.550 -0.000 0.000 0.261 17 Y C 1.436 177.329 175.900 -0.011 0.000 1.146 17 Y CA 0.500 58.595 58.100 -0.008 0.000 1.283 17 Y CB -0.195 38.259 38.460 -0.010 0.000 1.090 17 Y HN 0.285 nan 8.280 nan 0.000 0.526 18 K N 1.100 121.567 120.400 0.112 0.000 3.162 18 K HA -0.187 4.133 4.320 -0.000 0.000 0.268 18 K C -0.513 176.123 176.600 0.061 0.000 1.062 18 K CA 0.709 57.034 56.287 0.063 0.000 0.769 18 K CB -2.240 30.284 32.500 0.040 0.000 1.274 18 K HN 0.470 nan 8.250 nan 0.000 0.478 19 I N -3.093 117.518 120.570 0.068 0.000 2.863 19 I HA 0.484 4.654 4.170 -0.000 0.000 0.311 19 I C 1.099 177.219 176.117 0.005 0.000 1.026 19 I CA -0.929 60.386 61.300 0.026 0.000 1.077 19 I CB 1.647 39.652 38.000 0.009 0.000 1.262 19 I HN 0.118 nan 8.210 nan 0.000 0.461 20 T N -1.327 113.216 114.554 -0.020 0.000 2.793 20 T HA 0.171 4.521 4.350 -0.000 0.000 0.299 20 T C 0.633 175.313 174.700 -0.034 0.000 1.038 20 T CA -0.129 61.956 62.100 -0.026 0.000 0.948 20 T CB 0.789 69.633 68.868 -0.039 0.000 1.231 20 T HN 0.660 nan 8.240 nan 0.000 0.538 21 D N 0.131 120.510 120.400 -0.035 0.000 2.162 21 D HA -0.018 4.622 4.640 -0.000 0.000 0.203 21 D C 2.243 178.500 176.300 -0.072 0.000 0.967 21 D CA 1.206 55.186 54.000 -0.034 0.000 0.840 21 D CB -0.494 40.296 40.800 -0.017 0.000 0.972 21 D HN 0.614 nan 8.370 nan 0.000 0.482 22 T N 1.645 116.137 114.554 -0.102 0.000 2.708 22 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 22 T C 1.360 175.916 174.700 -0.239 0.000 1.037 22 T CA 1.106 63.092 62.100 -0.190 0.000 1.146 22 T CB -0.215 68.550 68.868 -0.172 0.000 0.865 22 T HN 0.074 nan 8.240 nan 0.000 0.435 23 D N 1.097 121.398 120.400 -0.165 0.000 2.103 23 D HA -0.090 4.550 4.640 -0.000 0.000 0.190 23 D C 2.288 178.499 176.300 -0.149 0.000 0.997 23 D CA 0.960 54.866 54.000 -0.157 0.000 0.833 23 D CB -0.729 40.006 40.800 -0.108 0.000 0.961 23 D HN 0.208 nan 8.370 nan 0.000 0.447 24 V N 1.420 121.274 119.914 -0.100 0.000 2.594 24 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 24 V C 2.469 178.529 176.094 -0.058 0.000 1.069 24 V CA 1.617 63.878 62.300 -0.064 0.000 1.082 24 V CB -0.794 31.017 31.823 -0.021 0.000 0.680 24 V HN 0.187 nan 8.190 nan 0.000 0.469 25 A N -0.079 122.684 122.820 -0.096 0.000 1.873 25 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 25 A C 2.403 179.928 177.584 -0.099 0.000 1.186 25 A CA 1.888 53.897 52.037 -0.046 0.000 0.616 25 A CB -0.664 18.277 19.000 -0.098 0.000 0.823 25 A HN 0.308 nan 8.150 nan 0.000 0.442 26 V N -0.100 119.589 119.914 -0.375 0.000 2.287 26 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 26 V C 2.522 178.563 176.094 -0.088 0.000 1.053 26 V CA 2.073 64.181 62.300 -0.320 0.000 1.027 26 V CB -0.851 30.743 31.823 -0.383 0.000 0.646 26 V HN 0.602 nan 8.190 nan 0.000 0.447 27 L N -0.466 120.699 121.223 -0.096 0.000 1.970 27 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 27 L C 2.256 179.123 176.870 -0.006 0.000 1.071 27 L CA 2.031 56.835 54.840 -0.060 0.000 0.751 27 L CB -0.665 41.337 42.059 -0.094 0.000 0.889 27 L HN 0.132 nan 8.230 nan 0.000 0.432 28 L N -0.392 120.839 121.223 0.013 0.000 2.131 28 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 28 L C 1.652 178.563 176.870 0.069 0.000 1.092 28 L CA 1.020 55.884 54.840 0.041 0.000 0.759 28 L CB -1.429 40.659 42.059 0.048 0.000 0.903 28 L HN 0.351 nan 8.230 nan 0.000 0.435 32 E N 2.295 122.517 120.200 0.037 0.000 2.216 32 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 32 E C 1.937 178.554 176.600 0.028 0.000 0.988 32 E CA 1.623 58.041 56.400 0.030 0.000 0.834 32 E CB -0.239 29.476 29.700 0.026 0.000 0.772 32 E HN 0.815 nan 8.360 nan 0.000 0.479 33 I N -0.789 119.801 120.570 0.034 0.000 3.111 33 I HA 0.053 4.223 4.170 -0.000 0.000 0.272 33 I C 0.036 176.176 176.117 0.037 0.000 1.268 33 I CA 0.451 61.771 61.300 0.033 0.000 1.467 33 I CB -0.525 37.498 38.000 0.040 0.000 1.087 33 I HN -0.081 nan 8.210 nan 0.000 0.467 34 E N 2.525 122.749 120.200 0.039 0.000 2.238 34 E HA -0.244 4.106 4.350 -0.000 0.000 0.219 34 E C -0.316 176.311 176.600 0.045 0.000 1.275 34 E CA 1.014 57.437 56.400 0.039 0.000 0.714 34 E CB -1.214 28.503 29.700 0.029 0.000 1.154 34 E HN 0.887 nan 8.360 nan 0.000 0.363 35 K N -2.096 118.340 120.400 0.060 0.000 2.625 35 K HA 0.486 4.806 4.320 -0.000 0.000 0.284 35 K C -3.156 173.511 176.600 0.112 0.000 0.984 35 K CA -1.797 54.535 56.287 0.075 0.000 0.865 35 K CB 1.451 33.993 32.500 0.070 0.000 1.468 35 K HN -0.218 nan 8.250 nan 0.000 0.407 36 P HA 0.195 nan 4.420 nan 0.000 0.269 36 P C -0.784 176.688 177.300 0.286 0.000 1.209 36 P CA -0.183 63.062 63.100 0.242 0.000 0.776 36 P CB 0.833 32.691 31.700 0.264 0.000 0.876 37 I N 0.766 121.486 120.570 0.250 0.000 2.913 37 I HA 0.308 4.478 4.170 -0.000 0.000 0.302 37 I C -0.007 176.094 176.117 -0.025 0.000 1.246 37 I CA -0.595 60.761 61.300 0.093 0.000 1.010 37 I CB 2.554 40.604 38.000 0.083 0.000 1.259 37 I HN 0.430 nan 8.210 nan 0.000 0.434 38 T N 1.220 115.649 114.554 -0.208 0.000 2.881 38 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 38 T C 0.914 175.585 174.700 -0.048 0.000 0.982 38 T CA -0.005 61.982 62.100 -0.188 0.000 0.989 38 T CB 1.652 70.339 68.868 -0.301 0.000 1.058 38 T HN 0.590 nan 8.240 nan 0.000 0.529 39 S N -0.016 115.682 115.700 -0.005 0.000 2.387 39 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 39 S C 1.899 176.469 174.600 -0.049 0.000 1.026 39 S CA 1.457 59.601 58.200 -0.093 0.000 0.972 39 S CB -0.748 62.428 63.200 -0.040 0.000 0.814 39 S HN 0.874 nan 8.310 nan 0.000 0.477 40 E N 0.398 120.583 120.200 -0.025 0.000 2.150 40 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 40 E C 1.843 178.436 176.600 -0.013 0.000 0.985 40 E CA 1.177 57.568 56.400 -0.015 0.000 0.814 40 E CB -0.393 29.302 29.700 -0.008 0.000 0.752 40 E HN 0.612 nan 8.360 nan 0.000 0.466 41 E N 1.013 121.198 120.200 -0.025 0.000 2.047 41 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 41 E C 2.198 178.804 176.600 0.010 0.000 0.987 41 E CA 0.960 57.352 56.400 -0.014 0.000 0.799 41 E CB -0.060 29.627 29.700 -0.021 0.000 0.752 41 E HN 0.273 nan 8.360 nan 0.000 0.449 42 L N 0.522 121.761 121.223 0.027 0.000 2.042 42 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 42 L C 2.558 179.536 176.870 0.179 0.000 1.076 42 L CA 1.062 55.975 54.840 0.121 0.000 0.749 42 L CB -0.452 41.645 42.059 0.062 0.000 0.893 42 L HN 0.178 nan 8.230 nan 0.000 0.432 43 A N -0.344 122.524 122.820 0.079 0.000 1.940 43 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 43 A C 1.909 179.528 177.584 0.059 0.000 1.176 43 A CA 2.073 54.152 52.037 0.070 0.000 0.631 43 A CB -0.481 18.531 19.000 0.021 0.000 0.814 43 A HN 0.382 nan 8.150 nan 0.000 0.446 44 D N -0.248 120.166 120.400 0.024 0.000 2.183 44 D HA -0.035 4.605 4.640 -0.000 0.000 0.203 44 D C 1.864 178.139 176.300 -0.042 0.000 0.969 44 D CA 0.812 54.808 54.000 -0.006 0.000 0.842 44 D CB -0.209 40.582 40.800 -0.015 0.000 0.957 44 D HN 0.543 nan 8.370 nan 0.000 0.484 45 I N -0.449 120.081 120.570 -0.067 0.000 2.286 45 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 45 I C 1.383 177.262 176.117 -0.397 0.000 1.104 45 I CA 0.940 62.092 61.300 -0.247 0.000 1.397 45 I CB -0.098 37.701 38.000 -0.334 0.000 1.072 45 I HN -0.116 nan 8.210 nan 0.000 0.417 46 F N 0.184 120.115 119.950 -0.031 0.000 2.695 46 F HA 0.228 4.755 4.527 -0.000 0.000 0.303 46 F C 0.833 176.618 175.800 -0.026 0.000 1.091 46 F CA -0.211 57.771 58.000 -0.029 0.000 1.300 46 F CB 0.156 39.134 39.000 -0.037 0.000 1.071 46 F HN -0.171 nan 8.300 nan 0.000 0.578 47 K N 2.180 122.635 120.400 0.091 0.000 3.653 47 K HA -0.177 4.143 4.320 -0.000 0.000 0.275 47 K C -1.222 175.418 176.600 0.067 0.000 0.962 47 K CA 0.438 56.757 56.287 0.053 0.000 0.773 47 K CB -1.461 31.055 32.500 0.027 0.000 1.463 47 K HN 0.375 nan 8.250 nan 0.000 0.450 48 L N 0.352 121.617 121.223 0.071 0.000 2.359 48 L HA 0.429 4.769 4.340 -0.000 0.000 0.256 48 L C 0.763 177.643 176.870 0.016 0.000 1.026 48 L CA -1.089 53.774 54.840 0.039 0.000 0.828 48 L CB 1.949 44.026 42.059 0.031 0.000 1.406 48 L HN 0.290 nan 8.230 nan 0.000 0.413 49 S N -0.547 115.153 115.700 -0.000 0.000 2.585 49 S HA 0.185 4.655 4.470 -0.000 0.000 0.273 49 S C 0.728 175.318 174.600 -0.017 0.000 1.339 49 S CA -0.574 57.623 58.200 -0.006 0.000 1.028 49 S CB 1.300 64.495 63.200 -0.009 0.000 0.906 49 S HN 0.665 nan 8.310 nan 0.000 0.528 50 K N 1.178 121.570 120.400 -0.014 0.000 2.034 50 K HA -0.150 4.170 4.320 -0.000 0.000 0.214 50 K C 2.300 178.877 176.600 -0.040 0.000 1.051 50 K CA 2.134 58.407 56.287 -0.024 0.000 0.931 50 K CB -0.996 31.500 32.500 -0.007 0.000 0.715 50 K HN 0.745 nan 8.250 nan 0.000 0.446 51 T N 0.739 115.276 114.554 -0.029 0.000 2.635 51 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 51 T C 1.966 176.634 174.700 -0.053 0.000 1.040 51 T CA 2.080 64.159 62.100 -0.035 0.000 1.156 51 T CB -0.538 68.315 68.868 -0.024 0.000 0.863 51 T HN 0.326 nan 8.240 nan 0.000 0.430 52 T N 1.801 116.324 114.554 -0.051 0.000 2.607 52 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 52 T C 2.147 176.787 174.700 -0.100 0.000 1.049 52 T CA 1.471 63.532 62.100 -0.065 0.000 1.162 52 T CB -0.741 68.095 68.868 -0.053 0.000 0.863 52 T HN 0.138 nan 8.240 nan 0.000 0.424 53 V N 1.558 121.407 119.914 -0.109 0.000 2.252 53 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 53 V C 2.459 178.438 176.094 -0.192 0.000 1.056 53 V CA 2.003 64.207 62.300 -0.161 0.000 1.022 53 V CB -0.687 31.056 31.823 -0.134 0.000 0.641 53 V HN 0.598 nan 8.190 nan 0.000 0.445 54 E N -0.002 120.102 120.200 -0.160 0.000 2.209 54 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 54 E C 2.016 178.541 176.600 -0.126 0.000 0.993 54 E CA 1.135 57.438 56.400 -0.162 0.000 0.819 54 E CB -0.244 29.400 29.700 -0.093 0.000 0.745 54 E HN 0.610 nan 8.360 nan 0.000 0.477 55 N N 0.270 118.906 118.700 -0.108 0.000 2.188 55 N HA -0.074 4.666 4.740 -0.000 0.000 0.184 55 N C 1.849 177.298 175.510 -0.103 0.000 1.018 55 N CA 0.887 53.885 53.050 -0.088 0.000 0.858 55 N CB -0.184 38.259 38.487 -0.074 0.000 0.989 55 N HN -0.008 nan 8.380 nan 0.000 0.426 56 S N 1.466 117.083 115.700 -0.138 0.000 2.345 56 S HA 0.023 4.493 4.470 -0.000 0.000 0.220 56 S C 2.191 176.701 174.600 -0.149 0.000 1.031 56 S CA 0.620 58.728 58.200 -0.153 0.000 0.996 56 S CB -0.381 62.694 63.200 -0.208 0.000 0.882 56 S HN 0.214 nan 8.310 nan 0.000 0.445 57 L N 1.058 122.166 121.223 -0.191 0.000 2.021 57 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 57 L C 2.572 179.400 176.870 -0.069 0.000 1.074 57 L CA 1.445 56.176 54.840 -0.182 0.000 0.760 57 L CB -0.522 41.300 42.059 -0.395 0.000 0.889 57 L HN 0.210 nan 8.230 nan 0.000 0.433 58 K N 0.663 121.026 120.400 -0.062 0.000 2.020 58 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 58 K C 2.097 178.676 176.600 -0.036 0.000 1.050 58 K CA 1.707 57.976 56.287 -0.030 0.000 0.929 58 K CB -0.257 32.219 32.500 -0.040 0.000 0.714 58 K HN 0.086 nan 8.250 nan 0.000 0.443 59 K N 0.177 120.544 120.400 -0.054 0.000 2.074 59 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 59 K C 1.935 178.498 176.600 -0.062 0.000 1.048 59 K CA 1.722 57.977 56.287 -0.052 0.000 0.926 59 K CB -0.169 32.293 32.500 -0.063 0.000 0.713 59 K HN 0.151 nan 8.250 nan 0.000 0.444 60 L N 0.606 121.781 121.223 -0.081 0.000 2.156 60 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 60 L C 2.345 179.180 176.870 -0.058 0.000 1.095 60 L CA 0.691 55.470 54.840 -0.100 0.000 0.770 60 L CB -0.274 41.720 42.059 -0.109 0.000 0.914 60 L HN 0.222 nan 8.230 nan 0.000 0.439 61 I N -0.140 120.419 120.570 -0.018 0.000 2.252 61 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 61 I C 2.326 178.442 176.117 -0.001 0.000 1.102 61 I CA 1.254 62.559 61.300 0.008 0.000 1.385 61 I CB -0.291 37.730 38.000 0.035 0.000 1.064 61 I HN 0.296 nan 8.210 nan 0.000 0.414 62 E N 0.900 121.096 120.200 -0.007 0.000 2.153 62 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 62 E C 2.042 178.647 176.600 0.008 0.000 0.988 62 E CA 1.008 57.408 56.400 0.000 0.000 0.811 62 E CB -0.077 29.622 29.700 -0.002 0.000 0.746 62 E HN 0.501 nan 8.360 nan 0.000 0.466 63 L N -0.011 121.208 121.223 -0.006 0.000 2.599 63 L HA 0.101 4.441 4.340 -0.000 0.000 0.230 63 L C 1.160 178.036 176.870 0.010 0.000 1.141 63 L CA 0.197 55.044 54.840 0.011 0.000 0.877 63 L CB -0.117 41.907 42.059 -0.057 0.000 1.009 63 L HN 0.224 nan 8.230 nan 0.000 0.447 64 G N 0.370 109.170 108.800 0.000 0.000 2.273 64 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.280 64 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.280 64 G C 0.617 175.514 174.900 -0.006 0.000 1.047 64 G CA 0.469 45.574 45.100 0.008 0.000 0.869 64 G HN 0.396 nan 8.290 nan 0.000 0.502 65 L N -1.749 119.447 121.223 -0.044 0.000 2.470 65 L HA 0.343 4.683 4.340 -0.000 0.000 0.219 65 L C 0.931 177.784 176.870 -0.028 0.000 1.071 65 L CA 0.283 55.083 54.840 -0.066 0.000 0.850 65 L CB 0.518 42.471 42.059 -0.178 0.000 1.040 65 L HN 0.175 nan 8.230 nan 0.000 0.475 66 V N 0.067 119.977 119.914 -0.007 0.000 2.769 66 V HA 0.460 4.580 4.120 -0.000 0.000 0.312 66 V C -0.523 175.607 176.094 0.059 0.000 1.061 66 V CA -0.715 61.609 62.300 0.041 0.000 0.931 66 V CB 2.886 34.746 31.823 0.062 0.000 1.010 66 V HN -0.270 nan 8.190 nan 0.000 0.433 67 V N 4.593 124.551 119.914 0.074 0.000 2.604 67 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 67 V C -0.080 176.034 176.094 0.033 0.000 1.043 67 V CA -0.822 61.508 62.300 0.049 0.000 0.888 67 V CB 1.899 33.742 31.823 0.033 0.000 0.995 67 V HN 0.998 nan 8.190 nan 0.000 0.429 68 R N 2.000 122.481 120.500 -0.032 0.000 2.720 68 R HA 0.875 5.215 4.340 -0.000 0.000 0.272 68 R C -1.073 175.189 176.300 -0.062 0.000 0.991 68 R CA -0.404 55.582 56.100 -0.191 0.000 1.010 68 R CB 2.052 32.134 30.300 -0.363 0.000 1.141 68 R HN 0.586 nan 8.270 nan 0.000 0.494 69 T N 2.396 116.930 114.554 -0.033 0.000 3.032 69 T HA 0.240 4.590 4.350 -0.000 0.000 0.312 69 T C -0.997 173.718 174.700 0.024 0.000 1.078 69 T CA -1.057 61.058 62.100 0.025 0.000 1.028 69 T CB 1.547 70.413 68.868 -0.003 0.000 1.091 69 T HN 0.686 nan 8.240 nan 0.000 0.457 70 K N 1.597 121.967 120.400 -0.050 0.000 2.155 70 K HA 0.683 5.003 4.320 -0.000 0.000 0.237 70 K C -0.418 176.072 176.600 -0.183 0.000 1.040 70 K CA -0.295 55.819 56.287 -0.289 0.000 0.912 70 K CB 0.184 32.505 32.500 -0.298 0.000 1.137 70 K HN 0.550 nan 8.250 nan 0.000 0.498 80 K N -2.267 118.160 120.400 0.044 0.000 3.130 80 K HA 0.209 4.529 4.320 -0.000 0.000 0.201 80 K C -0.748 175.713 176.600 -0.231 0.000 1.981 80 K CA 0.019 56.264 56.287 -0.070 0.000 1.473 80 K CB 0.348 32.849 32.500 0.002 0.000 2.283 80 K HN 0.251 nan 8.250 nan 0.000 0.609 81 Y N -0.259 120.069 120.300 0.047 0.000 2.509 81 Y HA 0.502 5.052 4.550 -0.000 0.000 0.341 81 Y C -0.875 174.995 175.900 -0.050 0.000 1.038 81 Y CA -0.720 57.362 58.100 -0.031 0.000 1.089 81 Y CB 1.488 39.836 38.460 -0.188 0.000 1.241 81 Y HN -0.050 nan 8.280 nan 0.000 0.468 82 Y N 0.602 120.845 120.300 -0.095 0.000 2.499 82 Y HA 0.532 5.082 4.550 -0.000 0.000 0.347 82 Y C -1.310 174.456 175.900 -0.222 0.000 0.987 82 Y CA -1.390 56.696 58.100 -0.023 0.000 1.044 82 Y CB 1.513 39.973 38.460 -0.001 0.000 1.245 82 Y HN 0.422 nan 8.280 nan 0.000 0.461 83 Y N 0.618 121.013 120.300 0.159 0.000 2.446 83 Y HA 0.679 5.229 4.550 -0.000 0.000 0.345 83 Y C -0.190 175.771 175.900 0.101 0.000 0.984 83 Y CA -1.070 57.093 58.100 0.104 0.000 1.058 83 Y CB 2.258 40.743 38.460 0.042 0.000 1.220 83 Y HN 0.500 nan 8.280 nan 0.000 0.455 84 S N 1.827 117.649 115.700 0.203 0.000 2.607 84 S HA 0.701 5.171 4.470 -0.000 0.000 0.273 84 S C -1.394 173.265 174.600 0.098 0.000 1.148 84 S CA -0.960 57.323 58.200 0.139 0.000 0.833 84 S CB 1.581 64.846 63.200 0.108 0.000 1.130 84 S HN 0.385 nan 8.310 nan 0.000 0.470 85 I N 2.122 122.735 120.570 0.072 0.000 2.532 85 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 85 I C 0.700 176.840 176.117 0.039 0.000 1.014 85 I CA -0.279 61.049 61.300 0.047 0.000 1.340 85 I CB 1.225 39.248 38.000 0.038 0.000 1.422 85 I HN 0.783 nan 8.210 nan 0.000 0.528 86 S N 3.177 118.894 115.700 0.029 0.000 2.537 86 S HA -0.035 4.435 4.470 -0.000 0.000 0.286 86 S C 1.381 175.996 174.600 0.025 0.000 1.299 86 S CA -0.182 58.033 58.200 0.026 0.000 1.067 86 S CB 0.709 63.923 63.200 0.022 0.000 0.864 86 S HN 0.765 nan 8.310 nan 0.000 0.494 87 S N 2.452 118.167 115.700 0.023 0.000 2.420 87 S HA -0.178 4.292 4.470 -0.000 0.000 0.237 87 S C 1.197 175.809 174.600 0.021 0.000 1.023 87 S CA 1.593 59.806 58.200 0.022 0.000 0.991 87 S CB -0.412 62.798 63.200 0.018 0.000 0.792 87 S HN 0.834 nan 8.310 nan 0.000 0.488 88 N N 0.804 119.518 118.700 0.022 0.000 2.321 88 N HA 0.137 4.877 4.740 -0.000 0.000 0.242 88 N C 0.836 176.363 175.510 0.027 0.000 1.141 88 N CA -0.159 52.905 53.050 0.023 0.000 0.864 88 N CB -0.516 37.984 38.487 0.022 0.000 1.100 88 N HN 0.344 nan 8.380 nan 0.000 0.510 89 I N 1.013 121.599 120.570 0.027 0.000 2.185 89 I HA -0.256 3.914 4.170 -0.000 0.000 0.246 89 I C 1.671 177.812 176.117 0.039 0.000 1.088 89 I CA 1.445 62.763 61.300 0.030 0.000 1.347 89 I CB -0.055 37.959 38.000 0.023 0.000 1.041 89 I HN 0.228 nan 8.210 nan 0.000 0.415 90 L N -0.210 121.034 121.223 0.035 0.000 2.083 90 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 90 L C 2.481 179.375 176.870 0.040 0.000 1.083 90 L CA 1.187 56.050 54.840 0.038 0.000 0.752 90 L CB -0.820 41.257 42.059 0.030 0.000 0.899 90 L HN 0.264 nan 8.230 nan 0.000 0.433 91 E N 0.197 120.418 120.200 0.035 0.000 2.107 91 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 91 E C 2.045 178.670 176.600 0.042 0.000 0.982 91 E CA 0.811 57.231 56.400 0.033 0.000 0.809 91 E CB 0.010 29.725 29.700 0.026 0.000 0.756 91 E HN 0.381 nan 8.360 nan 0.000 0.459 92 K N 0.944 121.375 120.400 0.051 0.000 2.063 92 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 92 K C 2.166 178.828 176.600 0.103 0.000 1.048 92 K CA 1.135 57.464 56.287 0.069 0.000 0.928 92 K CB -0.148 32.395 32.500 0.072 0.000 0.713 92 K HN 0.026 nan 8.250 nan 0.000 0.442 93 I N 0.519 121.160 120.570 0.118 0.000 2.315 93 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 93 I C 2.747 178.913 176.117 0.082 0.000 1.117 93 I CA 0.909 62.307 61.300 0.163 0.000 1.404 93 I CB -0.286 37.811 38.000 0.162 0.000 1.071 93 I HN 0.267 nan 8.210 nan 0.000 0.419 94 R N 1.150 121.683 120.500 0.054 0.000 2.083 94 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 94 R C 2.151 178.458 176.300 0.012 0.000 1.137 94 R CA 1.787 57.903 56.100 0.028 0.000 0.951 94 R CB -0.172 30.143 30.300 0.024 0.000 0.851 94 R HN 0.344 nan 8.270 nan 0.000 0.434 95 N N 0.710 119.421 118.700 0.017 0.000 2.142 95 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 95 N C 1.165 176.665 175.510 -0.016 0.000 1.023 95 N CA 1.327 54.380 53.050 0.005 0.000 0.852 95 N CB -0.307 38.189 38.487 0.014 0.000 0.998 95 N HN 0.258 nan 8.380 nan 0.000 0.424 96 D N 0.728 121.119 120.400 -0.015 0.000 2.178 96 D HA -0.056 4.584 4.640 -0.000 0.000 0.201 96 D C 2.057 178.256 176.300 -0.169 0.000 0.980 96 D CA 0.418 54.361 54.000 -0.095 0.000 0.842 96 D CB -0.065 40.673 40.800 -0.103 0.000 0.948 96 D HN 0.268 nan 8.370 nan 0.000 0.472 97 L N -0.014 121.139 121.223 -0.116 0.000 2.179 97 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 97 L C 2.426 179.252 176.870 -0.073 0.000 1.096 97 L CA 0.294 55.068 54.840 -0.110 0.000 0.779 97 L CB -0.106 41.919 42.059 -0.056 0.000 0.922 97 L HN 0.022 nan 8.230 nan 0.000 0.443 98 L N -0.265 120.929 121.223 -0.049 0.000 2.056 98 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 98 L C 2.282 179.127 176.870 -0.041 0.000 1.078 98 L CA 0.968 55.787 54.840 -0.035 0.000 0.749 98 L CB -0.530 41.517 42.059 -0.021 0.000 0.901 98 L HN 0.372 nan 8.230 nan 0.000 0.433 99 N N -0.576 118.093 118.700 -0.051 0.000 2.188 99 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 99 N C 1.887 177.360 175.510 -0.062 0.000 1.018 99 N CA 1.350 54.370 53.050 -0.050 0.000 0.858 99 N CB -0.625 37.832 38.487 -0.050 0.000 0.989 99 N HN 0.325 nan 8.380 nan 0.000 0.426 100 c N 1.014 119.559 118.600 -0.092 0.000 2.429 100 c HA -0.007 4.563 4.570 -0.000 0.000 0.277 100 c C 2.886 176.937 174.090 -0.064 0.000 1.262 100 c CA 0.781 57.053 56.329 -0.096 0.000 1.733 100 c CB -1.190 41.235 42.510 -0.141 0.000 2.010 100 c HN 0.491 nan 8.230 nan 0.000 0.483 101 A N 0.369 123.156 122.820 -0.055 0.000 1.933 101 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 101 A C 2.147 179.713 177.584 -0.030 0.000 1.175 101 A CA 1.616 53.631 52.037 -0.038 0.000 0.628 101 A CB -0.428 18.553 19.000 -0.031 0.000 0.814 101 A HN 0.712 nan 8.150 nan 0.000 0.444 102 K N -0.265 120.116 120.400 -0.030 0.000 2.057 102 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 102 K C 1.031 177.617 176.600 -0.023 0.000 1.050 102 K CA 0.595 56.868 56.287 -0.024 0.000 0.935 102 K CB -0.114 32.373 32.500 -0.022 0.000 0.715 102 K HN 0.417 nan 8.250 nan 0.000 0.439 106 L N 2.072 123.288 121.223 -0.013 0.000 2.046 106 L HA 0.033 4.373 4.340 -0.000 0.000 0.208 106 L C 2.275 179.139 176.870 -0.010 0.000 1.077 106 L CA 2.408 57.241 54.840 -0.011 0.000 0.747 106 L CB -0.231 41.821 42.059 -0.012 0.000 0.896 106 L HN 0.228 nan 8.230 nan 0.000 0.432 107 A N -0.703 122.110 122.820 -0.011 0.000 2.015 107 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 107 A C 2.283 179.862 177.584 -0.009 0.000 1.163 107 A CA 1.326 53.356 52.037 -0.010 0.000 0.646 107 A CB -0.935 18.058 19.000 -0.012 0.000 0.806 107 A HN 0.524 nan 8.150 nan 0.000 0.448 108 A N -0.834 121.980 122.820 -0.009 0.000 2.235 108 A HA 0.257 4.577 4.320 -0.000 0.000 0.208 108 A C 1.360 178.940 177.584 -0.007 0.000 1.172 108 A CA 0.892 52.925 52.037 -0.008 0.000 0.786 108 A CB -0.856 18.139 19.000 -0.008 0.000 0.804 108 A HN 0.381 nan 8.150 nan 0.000 0.479 109 T N 0.000 114.550 114.554 -0.007 0.000 3.816 109 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 109 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 109 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 109 T HN 0.000 nan 8.240 nan 0.000 0.658