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 1fse_1_C DATA FIRST_RESID 8 DATA SEQUENCE SKPLLTKRER EVFELLVQDK TTKEIASELF ISEKTVRNHI SNAMQKLGVK DATA SEQUENCE GRSQAVVELL RMGELEL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.595 174.600 -0.009 0.000 1.055 8 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 8 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 9 K N 1.613 122.006 120.400 -0.011 0.000 2.523 9 K HA 0.647 4.967 4.320 -0.000 0.000 0.257 9 K C -3.285 173.306 176.600 -0.016 0.000 0.932 9 K CA -1.925 54.355 56.287 -0.011 0.000 0.812 9 K CB 0.912 33.407 32.500 -0.009 0.000 1.326 9 K HN 0.247 nan 8.250 nan 0.000 0.433 10 P HA 0.128 nan 4.420 nan 0.000 0.275 10 P C 0.230 177.513 177.300 -0.028 0.000 1.227 10 P CA -0.693 62.392 63.100 -0.025 0.000 0.781 10 P CB 0.510 32.197 31.700 -0.023 0.000 0.906 11 L N 1.804 123.004 121.223 -0.039 0.000 2.093 11 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 11 L C 0.969 177.813 176.870 -0.042 0.000 1.085 11 L CA 1.226 56.041 54.840 -0.042 0.000 0.755 11 L CB -0.892 41.133 42.059 -0.057 0.000 0.904 11 L HN 0.372 nan 8.230 nan 0.000 0.435 12 L N -0.156 121.033 121.223 -0.057 0.000 2.397 12 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 12 L C 0.875 177.730 176.870 -0.025 0.000 1.148 12 L CA -0.422 54.386 54.840 -0.053 0.000 0.825 12 L CB 0.678 42.689 42.059 -0.079 0.000 1.117 12 L HN 0.215 nan 8.230 nan 0.000 0.456 13 T N -1.227 113.321 114.554 -0.009 0.000 2.788 13 T HA 0.091 4.441 4.350 -0.000 0.000 0.287 13 T C 1.024 175.707 174.700 -0.029 0.000 1.007 13 T CA -0.613 61.482 62.100 -0.008 0.000 1.005 13 T CB 1.256 70.132 68.868 0.013 0.000 1.012 13 T HN 0.666 nan 8.240 nan 0.000 0.530 14 K N 0.113 120.498 120.400 -0.026 0.000 2.044 14 K HA -0.182 4.138 4.320 -0.000 0.000 0.210 14 K C 2.553 179.112 176.600 -0.068 0.000 1.049 14 K CA 1.309 57.577 56.287 -0.032 0.000 0.927 14 K CB -0.086 32.403 32.500 -0.018 0.000 0.713 14 K HN 0.478 nan 8.250 nan 0.000 0.443 15 R N 0.491 120.911 120.500 -0.133 0.000 2.092 15 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 15 R C 2.169 178.257 176.300 -0.353 0.000 1.119 15 R CA 1.452 57.381 56.100 -0.285 0.000 0.970 15 R CB -0.166 29.868 30.300 -0.443 0.000 0.864 15 R HN 0.416 nan 8.270 nan 0.000 0.440 16 E N 0.107 120.151 120.200 -0.260 0.000 2.085 16 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 16 E C 2.124 178.799 176.600 0.124 0.000 0.994 16 E CA 1.034 57.421 56.400 -0.021 0.000 0.801 16 E CB -0.084 29.646 29.700 0.050 0.000 0.743 16 E HN 0.190 nan 8.360 nan 0.000 0.453 17 R N 1.009 121.532 120.500 0.039 0.000 2.081 17 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 17 R C 1.962 178.308 176.300 0.076 0.000 1.131 17 R CA 1.504 57.642 56.100 0.064 0.000 0.960 17 R CB 0.038 30.345 30.300 0.012 0.000 0.856 17 R HN 0.191 nan 8.270 nan 0.000 0.436 18 E N -0.322 119.889 120.200 0.019 0.000 2.058 18 E HA -0.184 4.165 4.350 -0.000 0.000 0.194 18 E C 2.023 178.634 176.600 0.017 0.000 0.997 18 E CA 1.597 58.003 56.400 0.009 0.000 0.801 18 E CB -0.020 29.670 29.700 -0.017 0.000 0.746 18 E HN 0.151 nan 8.360 nan 0.000 0.450 19 V N 0.703 120.622 119.914 0.008 0.000 2.261 19 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 19 V C 1.974 178.029 176.094 -0.066 0.000 1.047 19 V CA 1.749 64.033 62.300 -0.028 0.000 1.015 19 V CB -0.506 31.298 31.823 -0.033 0.000 0.642 19 V HN 0.193 nan 8.190 nan 0.000 0.446 20 F N 0.047 119.990 119.950 -0.012 0.000 2.269 20 F HA -0.102 4.425 4.527 0.000 0.000 0.301 20 F C 2.483 178.281 175.800 -0.004 0.000 1.082 20 F CA 1.232 59.230 58.000 -0.003 0.000 1.360 20 F CB -0.253 38.745 39.000 -0.004 0.000 1.041 20 F HN 0.164 nan 8.300 nan 0.000 0.512 21 E N -0.026 120.251 120.200 0.129 0.000 2.274 21 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 21 E C 2.328 178.947 176.600 0.031 0.000 0.996 21 E CA 0.676 57.120 56.400 0.073 0.000 0.840 21 E CB -0.185 29.546 29.700 0.053 0.000 0.772 21 E HN 0.437 nan 8.360 nan 0.000 0.491 22 L N -0.243 120.981 121.223 0.003 0.000 2.202 22 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 22 L C 2.273 179.118 176.870 -0.042 0.000 1.083 22 L CA 0.076 54.904 54.840 -0.020 0.000 0.790 22 L CB -0.204 41.839 42.059 -0.026 0.000 0.942 22 L HN 0.123 nan 8.230 nan 0.000 0.452 23 L N -0.189 120.978 121.223 -0.093 0.000 2.042 23 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 23 L C 2.418 179.266 176.870 -0.037 0.000 1.076 23 L CA 1.537 56.302 54.840 -0.124 0.000 0.749 23 L CB -0.687 41.193 42.059 -0.299 0.000 0.893 23 L HN -0.003 nan 8.230 nan 0.000 0.432 24 V N -0.870 119.052 119.914 0.014 0.000 3.026 24 V HA -0.248 3.872 4.120 -0.000 0.000 0.265 24 V C 1.895 178.000 176.094 0.018 0.000 1.121 24 V CA 1.286 63.609 62.300 0.038 0.000 1.142 24 V CB -0.305 31.558 31.823 0.067 0.000 0.730 24 V HN 0.612 nan 8.190 nan 0.000 0.503 25 Q N -0.880 118.923 119.800 0.006 0.000 2.222 25 Q HA 0.114 4.454 4.340 -0.000 0.000 0.206 25 Q C 0.369 176.367 176.000 -0.004 0.000 0.877 25 Q CA 0.380 56.184 55.803 0.003 0.000 0.958 25 Q CB 0.274 29.013 28.738 0.001 0.000 1.075 25 Q HN 0.683 nan 8.270 nan 0.000 0.483 26 D N 0.119 120.515 120.400 -0.008 0.000 3.041 26 D HA -0.135 4.505 4.640 -0.000 0.000 0.220 26 D C -0.740 175.549 176.300 -0.018 0.000 1.157 26 D CA 0.724 54.716 54.000 -0.012 0.000 0.876 26 D CB -0.036 40.761 40.800 -0.005 0.000 1.107 26 D HN 0.069 nan 8.370 nan 0.000 0.422 27 K N 0.583 120.967 120.400 -0.026 0.000 2.185 27 K HA 0.380 4.700 4.320 -0.000 0.000 0.271 27 K C 0.923 177.501 176.600 -0.037 0.000 1.013 27 K CA -0.166 56.105 56.287 -0.027 0.000 0.943 27 K CB 0.827 33.311 32.500 -0.027 0.000 0.998 27 K HN 0.258 nan 8.250 nan 0.000 0.468 28 T N -1.751 112.786 114.554 -0.028 0.000 2.816 28 T HA 0.081 4.431 4.350 -0.000 0.000 0.282 28 T C 1.468 176.147 174.700 -0.036 0.000 0.993 28 T CA -0.469 61.612 62.100 -0.031 0.000 0.994 28 T CB 0.735 69.591 68.868 -0.020 0.000 1.025 28 T HN 0.436 nan 8.240 nan 0.000 0.529 29 T N 0.273 114.804 114.554 -0.038 0.000 2.665 29 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 29 T C 1.879 176.567 174.700 -0.021 0.000 1.035 29 T CA 1.887 63.966 62.100 -0.036 0.000 1.151 29 T CB -0.443 68.405 68.868 -0.032 0.000 0.862 29 T HN 0.757 nan 8.240 nan 0.000 0.438 30 K N 0.717 121.108 120.400 -0.016 0.000 2.032 30 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 30 K C 2.219 178.817 176.600 -0.002 0.000 1.048 30 K CA 1.710 57.993 56.287 -0.008 0.000 0.927 30 K CB -0.058 32.438 32.500 -0.006 0.000 0.712 30 K HN 0.445 nan 8.250 nan 0.000 0.441 31 E N 0.446 120.642 120.200 -0.006 0.000 2.051 31 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 31 E C 2.113 178.714 176.600 0.003 0.000 0.991 31 E CA 1.508 57.907 56.400 -0.001 0.000 0.799 31 E CB -0.145 29.552 29.700 -0.006 0.000 0.748 31 E HN 0.340 nan 8.360 nan 0.000 0.449 32 I N 1.395 121.961 120.570 -0.008 0.000 2.163 32 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 32 I C 2.617 178.745 176.117 0.017 0.000 1.085 32 I CA 1.094 62.391 61.300 -0.005 0.000 1.347 32 I CB -0.440 37.542 38.000 -0.031 0.000 1.044 32 I HN 0.099 nan 8.210 nan 0.000 0.408 33 A N 0.313 123.143 122.820 0.016 0.000 1.873 33 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 33 A C 2.500 180.115 177.584 0.051 0.000 1.193 33 A CA 2.529 54.583 52.037 0.027 0.000 0.629 33 A CB -0.950 18.055 19.000 0.008 0.000 0.826 33 A HN 0.417 nan 8.150 nan 0.000 0.447 34 S N -0.603 115.125 115.700 0.046 0.000 2.359 34 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 34 S C 1.885 176.538 174.600 0.088 0.000 1.035 34 S CA 1.502 59.743 58.200 0.070 0.000 1.018 34 S CB -0.362 62.865 63.200 0.046 0.000 0.876 34 S HN 0.674 nan 8.310 nan 0.000 0.448 35 E N 0.270 120.505 120.200 0.058 0.000 2.204 35 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 35 E C 1.387 178.030 176.600 0.071 0.000 0.990 35 E CA 0.696 57.126 56.400 0.050 0.000 0.821 35 E CB -0.021 29.695 29.700 0.026 0.000 0.750 35 E HN 0.434 nan 8.360 nan 0.000 0.477 36 L N -0.717 120.563 121.223 0.095 0.000 2.640 36 L HA 0.114 4.454 4.340 -0.000 0.000 0.230 36 L C 0.075 177.077 176.870 0.220 0.000 1.123 36 L CA -0.319 54.589 54.840 0.114 0.000 0.900 36 L CB 0.458 42.563 42.059 0.076 0.000 1.146 36 L HN 0.092 nan 8.230 nan 0.000 0.484 37 F N 1.761 121.717 119.950 0.011 0.000 3.071 37 F HA -0.236 4.291 4.527 -0.000 0.000 0.295 37 F C 0.053 175.864 175.800 0.018 0.000 0.919 37 F CA 0.111 58.118 58.000 0.012 0.000 1.050 37 F CB -1.134 37.872 39.000 0.010 0.000 1.040 37 F HN 0.087 nan 8.300 nan 0.000 0.692 38 I N -1.965 118.609 120.570 0.006 0.000 3.145 38 I HA 0.712 4.882 4.170 -0.000 0.000 0.313 38 I C 0.343 176.429 176.117 -0.053 0.000 1.122 38 I CA -0.542 60.729 61.300 -0.048 0.000 0.987 38 I CB 1.899 39.922 38.000 0.038 0.000 1.236 38 I HN 0.052 nan 8.210 nan 0.000 0.453 39 S N 0.795 116.459 115.700 -0.061 0.000 2.603 39 S HA 0.261 4.731 4.470 -0.000 0.000 0.268 39 S C 0.618 175.202 174.600 -0.027 0.000 1.317 39 S CA -0.311 57.858 58.200 -0.052 0.000 1.012 39 S CB 1.319 64.484 63.200 -0.060 0.000 0.926 39 S HN 0.801 nan 8.310 nan 0.000 0.539 40 E N 0.880 121.064 120.200 -0.026 0.000 2.077 40 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 40 E C 1.906 178.492 176.600 -0.024 0.000 0.989 40 E CA 1.240 57.628 56.400 -0.019 0.000 0.800 40 E CB -0.163 29.526 29.700 -0.019 0.000 0.746 40 E HN 0.784 nan 8.360 nan 0.000 0.452 41 K N 0.473 120.853 120.400 -0.032 0.000 2.057 41 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 41 K C 2.105 178.671 176.600 -0.057 0.000 1.049 41 K CA 1.644 57.907 56.287 -0.040 0.000 0.931 41 K CB -0.004 32.471 32.500 -0.043 0.000 0.714 41 K HN -0.021 nan 8.250 nan 0.000 0.440 42 T N 0.457 114.975 114.554 -0.060 0.000 2.746 42 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 42 T C 1.781 176.446 174.700 -0.059 0.000 1.039 42 T CA 1.342 63.382 62.100 -0.101 0.000 1.142 42 T CB -0.090 68.744 68.868 -0.057 0.000 0.866 42 T HN 0.005 nan 8.240 nan 0.000 0.444 43 V N 1.690 121.618 119.914 0.024 0.000 2.261 43 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 43 V C 2.583 178.696 176.094 0.031 0.000 1.047 43 V CA 1.702 64.043 62.300 0.069 0.000 1.015 43 V CB -0.567 31.271 31.823 0.025 0.000 0.642 43 V HN 0.411 nan 8.190 nan 0.000 0.446 44 R N 0.187 120.681 120.500 -0.009 0.000 2.127 44 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 44 R C 2.205 178.503 176.300 -0.005 0.000 1.134 44 R CA 1.607 57.700 56.100 -0.011 0.000 0.975 44 R CB -0.524 29.765 30.300 -0.018 0.000 0.865 44 R HN 0.533 nan 8.270 nan 0.000 0.447 45 N N 0.138 118.807 118.700 -0.050 0.000 2.058 45 N HA -0.141 4.599 4.740 -0.000 0.000 0.191 45 N C 1.685 177.171 175.510 -0.040 0.000 1.037 45 N CA 1.233 54.230 53.050 -0.088 0.000 0.848 45 N CB -0.493 37.881 38.487 -0.188 0.000 1.021 45 N HN 0.329 nan 8.380 nan 0.000 0.422 46 H N 0.587 119.684 119.070 0.045 0.000 2.387 46 H HA 0.039 4.595 4.556 -0.000 0.000 0.299 46 H C 2.259 177.682 175.328 0.158 0.000 1.090 46 H CA 0.755 56.855 56.048 0.087 0.000 1.332 46 H CB -0.247 29.565 29.762 0.083 0.000 1.386 46 H HN 0.233 nan 8.280 nan 0.000 0.516 47 I N 0.023 120.733 120.570 0.233 0.000 2.179 47 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 47 I C 2.512 178.765 176.117 0.228 0.000 1.088 47 I CA 0.996 62.431 61.300 0.226 0.000 1.357 47 I CB -0.221 37.776 38.000 -0.005 0.000 1.051 47 I HN 0.056 nan 8.210 nan 0.000 0.409 48 S N 0.569 116.344 115.700 0.124 0.000 2.368 48 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 48 S C 1.784 176.438 174.600 0.091 0.000 1.030 48 S CA 1.792 60.046 58.200 0.089 0.000 0.999 48 S CB -0.451 62.776 63.200 0.045 0.000 0.844 48 S HN 0.420 nan 8.310 nan 0.000 0.459 49 N N 1.441 120.200 118.700 0.098 0.000 2.120 49 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 49 N C 1.596 177.154 175.510 0.081 0.000 1.024 49 N CA 1.443 54.542 53.050 0.082 0.000 0.852 49 N CB -0.351 38.191 38.487 0.091 0.000 1.003 49 N HN 0.345 nan 8.380 nan 0.000 0.424 50 A N 0.318 123.213 122.820 0.124 0.000 1.897 50 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 50 A C 2.227 179.814 177.584 0.004 0.000 1.181 50 A CA 1.192 53.253 52.037 0.039 0.000 0.620 50 A CB -0.508 18.501 19.000 0.015 0.000 0.821 50 A HN 0.340 nan 8.150 nan 0.000 0.443 51 M N -0.966 118.685 119.600 0.085 0.000 2.108 51 M HA -0.215 4.265 4.480 -0.000 0.000 0.261 51 M C 2.374 178.690 176.300 0.027 0.000 1.066 51 M CA 1.382 56.719 55.300 0.061 0.000 1.107 51 M CB -0.452 32.210 32.600 0.104 0.000 1.356 51 M HN 0.359 nan 8.290 nan 0.000 0.406 52 Q N 0.768 120.587 119.800 0.032 0.000 2.119 52 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 52 Q C 1.877 177.880 176.000 0.005 0.000 0.972 52 Q CA 1.479 57.293 55.803 0.019 0.000 0.847 52 Q CB -0.287 28.464 28.738 0.022 0.000 0.903 52 Q HN 0.530 nan 8.270 nan 0.000 0.433 53 K N 0.164 120.563 120.400 -0.001 0.000 2.113 53 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 53 K C 2.051 178.637 176.600 -0.024 0.000 1.047 53 K CA 1.035 57.312 56.287 -0.015 0.000 0.928 53 K CB -0.126 32.357 32.500 -0.028 0.000 0.716 53 K HN 0.190 nan 8.250 nan 0.000 0.446 54 L N -0.612 120.592 121.223 -0.031 0.000 2.492 54 L HA 0.099 4.439 4.340 -0.000 0.000 0.223 54 L C 1.224 178.085 176.870 -0.015 0.000 1.132 54 L CA 0.376 55.196 54.840 -0.033 0.000 0.850 54 L CB -0.173 41.856 42.059 -0.050 0.000 0.966 54 L HN 0.404 nan 8.230 nan 0.000 0.454 55 G N 1.118 109.915 108.800 -0.006 0.000 2.179 55 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 55 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 55 G C 0.266 175.169 174.900 0.005 0.000 1.010 55 G CA 0.420 45.520 45.100 0.001 0.000 0.736 55 G HN 0.306 nan 8.290 nan 0.000 0.513 56 V N -5.279 114.641 119.914 0.010 0.000 3.093 56 V HA 1.036 5.156 4.120 -0.000 0.000 0.320 56 V C 0.839 176.949 176.094 0.027 0.000 1.093 56 V CA 0.514 62.824 62.300 0.017 0.000 1.016 56 V CB 1.401 33.235 31.823 0.019 0.000 1.096 56 V HN 0.857 nan 8.190 nan 0.000 0.452 57 K N 0.605 121.022 120.400 0.028 0.000 2.370 57 K HA 0.638 4.958 4.320 -0.000 0.000 0.194 57 K C 0.756 177.378 176.600 0.037 0.000 1.070 57 K CA 0.572 56.876 56.287 0.029 0.000 0.998 57 K CB 0.140 32.653 32.500 0.021 0.000 0.911 57 K HN 1.531 nan 8.250 nan 0.000 0.533 58 G N -0.549 108.277 108.800 0.043 0.000 2.453 58 G HA2 0.472 4.432 3.960 -0.000 0.000 0.323 58 G HA3 0.472 4.432 3.960 -0.000 0.000 0.323 58 G C 0.262 175.207 174.900 0.075 0.000 1.198 58 G CA -0.489 44.640 45.100 0.048 0.000 0.959 58 G HN 0.218 nan 8.290 nan 0.000 0.482 59 R N 0.420 120.962 120.500 0.070 0.000 2.070 59 R HA -0.086 4.254 4.340 -0.000 0.000 0.233 59 R C 2.777 179.151 176.300 0.123 0.000 1.137 59 R CA 1.850 58.008 56.100 0.097 0.000 0.945 59 R CB -0.262 30.052 30.300 0.023 0.000 0.845 59 R HN 0.472 nan 8.270 nan 0.000 0.430 60 S N 0.717 116.461 115.700 0.073 0.000 2.382 60 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 60 S C 1.884 176.529 174.600 0.074 0.000 1.027 60 S CA 1.051 59.291 58.200 0.068 0.000 0.991 60 S CB -0.122 63.101 63.200 0.040 0.000 0.823 60 S HN 0.370 nan 8.310 nan 0.000 0.469 61 Q N 0.845 120.684 119.800 0.065 0.000 2.119 61 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 61 Q C 2.189 178.224 176.000 0.057 0.000 0.972 61 Q CA 1.237 57.070 55.803 0.051 0.000 0.847 61 Q CB -0.275 28.486 28.738 0.038 0.000 0.903 61 Q HN 0.555 nan 8.270 nan 0.000 0.433 62 A N 0.091 122.967 122.820 0.094 0.000 1.898 62 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 62 A C 2.218 179.841 177.584 0.065 0.000 1.181 62 A CA 1.349 53.429 52.037 0.072 0.000 0.620 62 A CB -0.755 18.336 19.000 0.151 0.000 0.819 62 A HN 0.284 nan 8.150 nan 0.000 0.442 63 V N -0.224 119.804 119.914 0.191 0.000 2.252 63 V HA -0.282 3.838 4.120 -0.000 0.000 0.249 63 V C 2.594 178.732 176.094 0.074 0.000 1.056 63 V CA 2.232 64.641 62.300 0.183 0.000 1.022 63 V CB -0.857 31.082 31.823 0.194 0.000 0.641 63 V HN 0.380 nan 8.190 nan 0.000 0.445 64 V N -0.056 119.891 119.914 0.055 0.000 2.332 64 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 64 V C 2.509 178.608 176.094 0.009 0.000 1.055 64 V CA 2.353 64.671 62.300 0.029 0.000 1.038 64 V CB -0.617 31.222 31.823 0.026 0.000 0.651 64 V HN 0.674 nan 8.190 nan 0.000 0.450 65 E N 0.224 120.423 120.200 -0.002 0.000 2.152 65 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 65 E C 1.995 178.570 176.600 -0.042 0.000 0.983 65 E CA 1.195 57.582 56.400 -0.021 0.000 0.818 65 E CB -0.281 29.402 29.700 -0.027 0.000 0.758 65 E HN 0.579 nan 8.360 nan 0.000 0.467 66 L N -0.045 121.139 121.223 -0.065 0.000 2.156 66 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 66 L C 2.359 179.204 176.870 -0.041 0.000 1.095 66 L CA 0.640 55.428 54.840 -0.088 0.000 0.770 66 L CB -0.325 41.633 42.059 -0.169 0.000 0.914 66 L HN 0.206 nan 8.230 nan 0.000 0.439 67 L N -0.603 120.612 121.223 -0.014 0.000 2.017 67 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 67 L C 2.846 179.713 176.870 -0.006 0.000 1.073 67 L CA 1.262 56.102 54.840 -0.001 0.000 0.745 67 L CB -0.542 41.525 42.059 0.013 0.000 0.894 67 L HN 0.221 nan 8.230 nan 0.000 0.432 68 R N 0.163 120.658 120.500 -0.008 0.000 2.105 68 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 68 R C 2.225 178.517 176.300 -0.014 0.000 1.135 68 R CA 1.588 57.683 56.100 -0.009 0.000 0.967 68 R CB -0.139 30.156 30.300 -0.009 0.000 0.861 68 R HN 0.323 nan 8.270 nan 0.000 0.442 69 M N -1.195 118.391 119.600 -0.023 0.000 2.492 69 M HA 0.056 4.536 4.480 -0.000 0.000 0.262 69 M C 1.019 177.305 176.300 -0.023 0.000 1.090 69 M CA 1.136 56.420 55.300 -0.026 0.000 1.110 69 M CB 0.666 33.243 32.600 -0.039 0.000 1.407 69 M HN 0.551 nan 8.290 nan 0.000 0.470 70 G N 0.203 108.991 108.800 -0.020 0.000 2.141 70 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.242 70 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.242 70 G C 0.503 175.391 174.900 -0.020 0.000 0.982 70 G CA 0.211 45.302 45.100 -0.016 0.000 0.662 70 G HN 0.512 nan 8.290 nan 0.000 0.527 71 E N -1.169 119.012 120.200 -0.032 0.000 2.481 71 E HA 0.247 4.597 4.350 -0.000 0.000 0.195 71 E C 0.442 177.026 176.600 -0.027 0.000 1.047 71 E CA 0.442 56.817 56.400 -0.041 0.000 0.867 71 E CB 0.456 30.113 29.700 -0.073 0.000 0.858 71 E HN 0.434 nan 8.360 nan 0.000 0.513 72 L N 1.065 122.280 121.223 -0.013 0.000 2.434 72 L HA 0.212 4.553 4.340 -0.000 0.000 0.260 72 L C -0.980 175.897 176.870 0.013 0.000 0.983 72 L CA -0.731 54.117 54.840 0.012 0.000 0.820 72 L CB 2.124 44.201 42.059 0.031 0.000 1.361 72 L HN -0.109 nan 8.230 nan 0.000 0.410 73 E N 2.890 123.101 120.200 0.019 0.000 2.235 73 E HA 0.580 4.930 4.350 -0.000 0.000 0.265 73 E C -0.702 175.912 176.600 0.023 0.000 0.940 73 E CA -0.935 55.474 56.400 0.016 0.000 0.819 73 E CB 1.860 31.567 29.700 0.011 0.000 1.206 73 E HN 0.423 nan 8.360 nan 0.000 0.409 74 L N 0.000 121.235 121.223 0.020 0.000 2.949 74 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 74 L CA 0.000 54.853 54.840 0.021 0.000 0.813 74 L CB 0.000 42.069 42.059 0.016 0.000 0.961 74 L HN 0.000 nan 8.230 nan 0.000 0.502