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 2qzg_1_A DATA FIRST_RESID 4 DATA SEQUENCE AKKLSPADKL KNISSXLEEI VEDTTVPRNI RAAADNAKNA LHNEEQELIV DATA SEQUENCE RSATAIQYLD DISEDPNXPI HTRTQIWGIV SELETIKN 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.581 177.584 -0.004 0.000 1.274 4 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 5 K N 0.581 120.978 120.400 -0.005 0.000 2.448 5 K HA 0.573 4.893 4.320 0.001 0.000 0.278 5 K C 0.179 176.775 176.600 -0.007 0.000 1.009 5 K CA 0.739 57.023 56.287 -0.006 0.000 0.995 5 K CB -0.278 32.219 32.500 -0.005 0.000 0.917 5 K HN 1.626 nan 8.250 nan 0.000 0.481 6 K N 1.824 122.220 120.400 -0.008 0.000 2.106 6 K HA 0.707 5.027 4.320 0.001 0.000 0.246 6 K C 0.155 176.748 176.600 -0.011 0.000 0.987 6 K CA -0.661 55.620 56.287 -0.010 0.000 0.904 6 K CB 0.774 33.268 32.500 -0.010 0.000 1.071 6 K HN 0.637 nan 8.250 nan 0.000 0.453 7 L N 2.761 123.976 121.223 -0.013 0.000 2.410 7 L HA 0.155 4.496 4.340 0.001 0.000 0.273 7 L C 1.146 178.007 176.870 -0.015 0.000 1.144 7 L CA -0.337 54.495 54.840 -0.015 0.000 0.863 7 L CB 1.073 43.121 42.059 -0.018 0.000 1.140 7 L HN 0.990 nan 8.230 nan 0.000 0.463 8 S N 3.687 119.378 115.700 -0.014 0.000 2.603 8 S HA 0.261 4.732 4.470 0.001 0.000 0.268 8 S C -1.778 172.810 174.600 -0.019 0.000 1.317 8 S CA -1.181 57.011 58.200 -0.014 0.000 1.012 8 S CB 1.165 64.358 63.200 -0.012 0.000 0.926 8 S HN 0.409 nan 8.310 nan 0.000 0.539 9 P HA -0.100 nan 4.420 nan 0.000 0.216 9 P C 1.609 178.890 177.300 -0.032 0.000 1.153 9 P CA 2.037 65.121 63.100 -0.027 0.000 0.858 9 P CB -0.266 31.419 31.700 -0.026 0.000 0.789 10 A N -0.158 122.647 122.820 -0.025 0.000 1.902 10 A HA -0.232 4.088 4.320 0.001 0.000 0.217 10 A C 1.974 179.547 177.584 -0.018 0.000 1.181 10 A CA 2.209 54.232 52.037 -0.023 0.000 0.623 10 A CB -1.433 17.560 19.000 -0.012 0.000 0.818 10 A HN 0.105 nan 8.150 nan 0.000 0.443 11 D N -0.327 120.064 120.400 -0.015 0.000 2.117 11 D HA -0.092 4.548 4.640 0.001 0.000 0.198 11 D C 1.946 178.236 176.300 -0.017 0.000 0.982 11 D CA 1.319 55.312 54.000 -0.012 0.000 0.828 11 D CB -0.255 40.539 40.800 -0.011 0.000 0.967 11 D HN 0.496 nan 8.370 nan 0.000 0.464 12 K N 0.011 120.396 120.400 -0.024 0.000 2.026 12 K HA -0.107 4.214 4.320 0.001 0.000 0.208 12 K C 2.061 178.641 176.600 -0.034 0.000 1.048 12 K CA 0.493 56.762 56.287 -0.030 0.000 0.929 12 K CB -0.214 32.266 32.500 -0.034 0.000 0.713 12 K HN 0.025 nan 8.250 nan 0.000 0.439 13 L N 1.876 123.073 121.223 -0.044 0.000 2.083 13 L HA -0.175 4.165 4.340 0.001 0.000 0.209 13 L C 2.314 179.167 176.870 -0.028 0.000 1.083 13 L CA 1.690 56.492 54.840 -0.064 0.000 0.752 13 L CB -0.258 41.733 42.059 -0.114 0.000 0.899 13 L HN 0.061 nan 8.230 nan 0.000 0.433 14 K N -0.972 119.425 120.400 -0.004 0.000 2.057 14 K HA -0.179 4.141 4.320 0.001 0.000 0.206 14 K C 1.850 178.463 176.600 0.021 0.000 1.050 14 K CA 1.487 57.792 56.287 0.030 0.000 0.935 14 K CB -0.082 32.433 32.500 0.025 0.000 0.715 14 K HN 0.371 nan 8.250 nan 0.000 0.439 15 N N 1.116 119.816 118.700 0.001 0.000 2.106 15 N HA -0.116 4.625 4.740 0.001 0.000 0.188 15 N C 1.977 177.483 175.510 -0.007 0.000 1.029 15 N CA 1.340 54.386 53.050 -0.006 0.000 0.848 15 N CB -0.215 38.263 38.487 -0.016 0.000 1.007 15 N HN 0.238 nan 8.380 nan 0.000 0.423 16 I N 0.928 121.491 120.570 -0.013 0.000 2.226 16 I HA -0.233 3.937 4.170 0.001 0.000 0.245 16 I C 2.129 178.251 176.117 0.010 0.000 1.100 16 I CA 0.860 62.152 61.300 -0.013 0.000 1.374 16 I CB -0.243 37.744 38.000 -0.022 0.000 1.057 16 I HN 0.017 nan 8.210 nan 0.000 0.413 17 S N 0.221 115.944 115.700 0.038 0.000 2.370 17 S HA -0.106 4.364 4.470 0.001 0.000 0.226 17 S C 1.296 175.920 174.600 0.041 0.000 1.033 17 S CA 0.792 59.040 58.200 0.079 0.000 1.011 17 S CB -0.217 63.102 63.200 0.199 0.000 0.852 17 S HN 0.364 nan 8.310 nan 0.000 0.457 21 E N 1.566 121.762 120.200 -0.006 0.000 2.153 21 E HA -0.246 4.104 4.350 0.001 0.000 0.194 21 E C 1.675 178.271 176.600 -0.006 0.000 0.988 21 E CA 1.930 58.324 56.400 -0.010 0.000 0.811 21 E CB 0.160 29.854 29.700 -0.011 0.000 0.746 21 E HN 0.437 nan 8.360 nan 0.000 0.466 22 E N -0.258 119.940 120.200 -0.003 0.000 2.118 22 E HA -0.188 4.162 4.350 0.001 0.000 0.195 22 E C 1.884 178.485 176.600 0.002 0.000 0.992 22 E CA 1.430 57.832 56.400 0.003 0.000 0.804 22 E CB -0.122 29.580 29.700 0.003 0.000 0.741 22 E HN 0.411 nan 8.360 nan 0.000 0.458 23 I N -0.002 120.562 120.570 -0.010 0.000 2.277 23 I HA -0.200 3.971 4.170 0.001 0.000 0.243 23 I C 2.252 178.367 176.117 -0.004 0.000 1.094 23 I CA 0.447 61.741 61.300 -0.010 0.000 1.393 23 I CB -0.068 37.921 38.000 -0.019 0.000 1.078 23 I HN 0.028 nan 8.210 nan 0.000 0.417 24 V N 0.717 120.625 119.914 -0.010 0.000 2.568 24 V HA -0.255 3.865 4.120 0.001 0.000 0.253 24 V C 1.996 178.085 176.094 -0.007 0.000 1.072 24 V CA 1.799 64.091 62.300 -0.013 0.000 1.084 24 V CB -0.680 31.129 31.823 -0.022 0.000 0.676 24 V HN 0.460 nan 8.190 nan 0.000 0.469 25 E N -0.899 119.300 120.200 -0.002 0.000 2.472 25 E HA -0.000 4.350 4.350 0.001 0.000 0.196 25 E C 0.379 176.985 176.600 0.011 0.000 1.033 25 E CA -0.142 56.260 56.400 0.002 0.000 0.886 25 E CB 0.194 29.895 29.700 0.002 0.000 0.944 25 E HN 0.417 nan 8.360 nan 0.000 0.492 26 D N 1.259 121.669 120.400 0.017 0.000 2.455 26 D HA -0.024 4.616 4.640 0.001 0.000 0.234 26 D C 0.892 177.206 176.300 0.023 0.000 1.224 26 D CA 0.283 54.300 54.000 0.029 0.000 0.999 26 D CB 0.539 41.366 40.800 0.045 0.000 1.072 26 D HN -0.147 nan 8.370 nan 0.000 0.514 27 T N 1.190 115.754 114.554 0.017 0.000 3.025 27 T HA -0.163 4.187 4.350 0.001 0.000 0.270 27 T C 1.774 176.483 174.700 0.015 0.000 1.126 27 T CA 1.569 63.676 62.100 0.012 0.000 1.105 27 T CB -0.057 68.816 68.868 0.008 0.000 0.884 27 T HN 0.342 nan 8.240 nan 0.000 0.522 28 T N 0.855 115.422 114.554 0.022 0.000 3.007 28 T HA 0.072 4.422 4.350 0.001 0.000 0.270 28 T C 0.489 175.204 174.700 0.026 0.000 1.107 28 T CA 0.342 62.457 62.100 0.024 0.000 1.118 28 T CB -0.207 68.680 68.868 0.032 0.000 0.889 28 T HN 0.157 nan 8.240 nan 0.000 0.506 29 V N 3.329 123.258 119.914 0.026 0.000 2.546 29 V HA 0.294 4.415 4.120 0.001 0.000 0.284 29 V C -2.115 173.989 176.094 0.016 0.000 1.050 29 V CA -2.046 60.268 62.300 0.024 0.000 0.981 29 V CB 1.099 32.936 31.823 0.023 0.000 0.990 29 V HN 0.218 nan 8.190 nan 0.000 0.474 30 P HA 0.073 nan 4.420 nan 0.000 0.265 30 P C 0.805 178.109 177.300 0.008 0.000 1.187 30 P CA 0.063 63.170 63.100 0.012 0.000 0.766 30 P CB 0.500 32.207 31.700 0.013 0.000 0.820 31 R N 3.868 124.371 120.500 0.005 0.000 2.133 31 R HA -0.289 4.051 4.340 0.001 0.000 0.245 31 R C 1.902 178.202 176.300 0.000 0.000 1.137 31 R CA 2.434 58.535 56.100 0.002 0.000 0.947 31 R CB -0.505 29.796 30.300 0.001 0.000 0.865 31 R HN 0.611 nan 8.270 nan 0.000 0.437 32 N N 0.577 119.279 118.700 0.004 0.000 2.244 32 N HA -0.182 4.558 4.740 0.001 0.000 0.183 32 N C 1.821 177.335 175.510 0.007 0.000 1.016 32 N CA 1.755 54.809 53.050 0.006 0.000 0.866 32 N CB -0.432 38.063 38.487 0.013 0.000 0.980 32 N HN 0.398 nan 8.380 nan 0.000 0.430 33 I N 0.776 121.351 120.570 0.008 0.000 2.286 33 I HA -0.117 4.053 4.170 0.001 0.000 0.245 33 I C 2.696 178.812 176.117 -0.001 0.000 1.104 33 I CA 0.714 62.020 61.300 0.009 0.000 1.397 33 I CB -0.150 37.858 38.000 0.014 0.000 1.072 33 I HN 0.029 nan 8.210 nan 0.000 0.417 34 R N 0.952 121.450 120.500 -0.005 0.000 2.091 34 R HA -0.161 4.180 4.340 0.001 0.000 0.238 34 R C 2.476 178.759 176.300 -0.029 0.000 1.136 34 R CA 1.559 57.651 56.100 -0.013 0.000 0.959 34 R CB -0.620 29.674 30.300 -0.009 0.000 0.856 34 R HN 0.366 nan 8.270 nan 0.000 0.437 35 A N 1.486 124.289 122.820 -0.029 0.000 1.908 35 A HA -0.168 4.152 4.320 0.001 0.000 0.218 35 A C 2.421 179.957 177.584 -0.080 0.000 1.181 35 A CA 1.856 53.864 52.037 -0.048 0.000 0.627 35 A CB -0.693 18.288 19.000 -0.031 0.000 0.818 35 A HN 0.421 nan 8.150 nan 0.000 0.445 36 A N -0.320 122.470 122.820 -0.051 0.000 1.902 36 A HA 0.176 4.496 4.320 0.001 0.000 0.217 36 A C 2.492 180.025 177.584 -0.085 0.000 1.181 36 A CA 2.067 54.071 52.037 -0.056 0.000 0.623 36 A CB -0.961 18.052 19.000 0.021 0.000 0.818 36 A HN 1.085 nan 8.150 nan 0.000 0.443 37 A N -0.485 122.305 122.820 -0.051 0.000 1.930 37 A HA -0.146 4.175 4.320 0.001 0.000 0.217 37 A C 1.846 179.387 177.584 -0.072 0.000 1.175 37 A CA 2.006 54.017 52.037 -0.043 0.000 0.627 37 A CB -0.534 18.452 19.000 -0.023 0.000 0.815 37 A HN 0.462 nan 8.150 nan 0.000 0.443 38 D N -0.242 120.104 120.400 -0.091 0.000 2.183 38 D HA -0.093 4.548 4.640 0.001 0.000 0.203 38 D C 1.687 177.889 176.300 -0.163 0.000 0.969 38 D CA 0.969 54.909 54.000 -0.099 0.000 0.842 38 D CB -0.118 40.632 40.800 -0.084 0.000 0.957 38 D HN 0.347 nan 8.370 nan 0.000 0.484 39 N N 0.257 118.784 118.700 -0.289 0.000 2.142 39 N HA -0.099 4.642 4.740 0.001 0.000 0.186 39 N C 1.703 176.907 175.510 -0.510 0.000 1.023 39 N CA 1.285 53.999 53.050 -0.560 0.000 0.852 39 N CB -0.537 37.315 38.487 -1.059 0.000 0.998 39 N HN 0.184 nan 8.380 nan 0.000 0.424 40 A N 1.583 124.211 122.820 -0.321 0.000 1.883 40 A HA -0.195 4.125 4.320 0.001 0.000 0.217 40 A C 2.188 179.778 177.584 0.010 0.000 1.186 40 A CA 1.693 53.710 52.037 -0.034 0.000 0.624 40 A CB -0.570 18.449 19.000 0.032 0.000 0.822 40 A HN 0.315 nan 8.150 nan 0.000 0.444 41 K N -0.425 119.970 120.400 -0.008 0.000 2.009 41 K HA -0.226 4.094 4.320 0.001 0.000 0.210 41 K C 1.683 178.366 176.600 0.139 0.000 1.049 41 K CA 1.798 58.123 56.287 0.062 0.000 0.929 41 K CB -0.279 32.232 32.500 0.018 0.000 0.714 41 K HN 0.448 nan 8.250 nan 0.000 0.440 42 N N 0.738 119.460 118.700 0.036 0.000 2.223 42 N HA -0.141 4.599 4.740 0.001 0.000 0.185 42 N C 1.658 177.229 175.510 0.102 0.000 1.016 42 N CA 1.233 54.317 53.050 0.055 0.000 0.863 42 N CB -0.396 38.077 38.487 -0.024 0.000 0.983 42 N HN 0.324 nan 8.380 nan 0.000 0.429 43 A N 1.345 124.216 122.820 0.085 0.000 1.940 43 A HA -0.063 4.257 4.320 0.001 0.000 0.219 43 A C 2.230 179.863 177.584 0.081 0.000 1.176 43 A CA 0.910 53.023 52.037 0.127 0.000 0.631 43 A CB -0.715 18.422 19.000 0.228 0.000 0.814 43 A HN 0.240 nan 8.150 nan 0.000 0.446 44 L N -1.001 120.256 121.223 0.057 0.000 2.456 44 L HA -0.091 4.250 4.340 0.001 0.000 0.224 44 L C 1.293 178.001 176.870 -0.269 0.000 1.148 44 L CA 0.649 55.439 54.840 -0.083 0.000 0.825 44 L CB -0.439 41.550 42.059 -0.115 0.000 0.937 44 L HN 0.516 nan 8.230 nan 0.000 0.450 45 H N -1.370 117.705 119.070 0.009 0.000 2.528 45 H HA 0.153 4.709 4.556 0.000 0.000 0.282 45 H C 0.156 175.489 175.328 0.009 0.000 1.097 45 H CA -0.274 55.776 56.048 0.005 0.000 1.121 45 H CB 0.271 30.032 29.762 -0.002 0.000 1.590 45 H HN 0.119 nan 8.280 nan 0.000 0.553 46 N N 2.145 120.892 118.700 0.077 0.000 2.400 46 N HA -0.052 4.689 4.740 0.001 0.000 0.267 46 N C 0.731 176.260 175.510 0.032 0.000 1.208 46 N CA 0.231 53.315 53.050 0.056 0.000 0.951 46 N CB 0.524 39.042 38.487 0.052 0.000 1.227 46 N HN 0.363 nan 8.380 nan 0.000 0.488 47 E N 1.526 121.748 120.200 0.036 0.000 2.418 47 E HA -0.083 4.268 4.350 0.001 0.000 0.197 47 E C 0.343 176.952 176.600 0.015 0.000 1.026 47 E CA 0.612 57.025 56.400 0.023 0.000 0.862 47 E CB 0.353 30.070 29.700 0.028 0.000 0.799 47 E HN 0.537 nan 8.360 nan 0.000 0.518 48 E N 0.502 120.712 120.200 0.017 0.000 2.502 48 E HA 0.045 4.395 4.350 0.001 0.000 0.194 48 E C -0.030 176.576 176.600 0.009 0.000 1.062 48 E CA 0.447 56.855 56.400 0.013 0.000 0.867 48 E CB 0.175 29.884 29.700 0.015 0.000 0.888 48 E HN 0.341 nan 8.360 nan 0.000 0.510 49 Q N 0.046 119.850 119.800 0.008 0.000 2.394 49 Q HA 0.335 4.676 4.340 0.001 0.000 0.273 49 Q C -0.465 175.532 176.000 -0.005 0.000 1.089 49 Q CA -0.563 55.242 55.803 0.003 0.000 0.812 49 Q CB 2.307 31.049 28.738 0.006 0.000 1.353 49 Q HN -0.003 nan 8.270 nan 0.000 0.438 50 E N 0.843 121.038 120.200 -0.007 0.000 2.371 50 E HA -0.005 4.345 4.350 0.001 0.000 0.257 50 E C 0.517 177.106 176.600 -0.018 0.000 1.134 50 E CA -0.322 56.070 56.400 -0.012 0.000 0.919 50 E CB 0.764 30.457 29.700 -0.010 0.000 1.025 50 E HN 0.378 nan 8.360 nan 0.000 0.438 51 L N 2.505 123.714 121.223 -0.024 0.000 2.043 51 L HA -0.200 4.140 4.340 0.001 0.000 0.212 51 L C 2.065 178.920 176.870 -0.025 0.000 1.075 51 L CA 1.743 56.564 54.840 -0.032 0.000 0.752 51 L CB -0.539 41.498 42.059 -0.037 0.000 0.891 51 L HN 0.717 nan 8.230 nan 0.000 0.432 52 I N -4.629 115.930 120.570 -0.019 0.000 2.546 52 I HA -0.113 4.058 4.170 0.001 0.000 0.255 52 I C 1.927 178.037 176.117 -0.012 0.000 1.163 52 I CA 0.992 62.282 61.300 -0.016 0.000 1.457 52 I CB -0.542 37.450 38.000 -0.014 0.000 1.092 52 I HN -0.014 nan 8.210 nan 0.000 0.434 53 V N 1.713 121.621 119.914 -0.011 0.000 2.407 53 V HA -0.106 4.015 4.120 0.001 0.000 0.245 53 V C 2.774 178.866 176.094 -0.002 0.000 1.041 53 V CA 1.617 63.913 62.300 -0.007 0.000 1.040 53 V CB -0.808 31.012 31.823 -0.006 0.000 0.671 53 V HN 0.397 nan 8.190 nan 0.000 0.455 54 R N 0.294 120.792 120.500 -0.003 0.000 2.091 54 R HA -0.148 4.193 4.340 0.001 0.000 0.238 54 R C 2.548 178.854 176.300 0.010 0.000 1.136 54 R CA 1.815 57.918 56.100 0.005 0.000 0.959 54 R CB -0.589 29.700 30.300 -0.018 0.000 0.856 54 R HN 0.453 nan 8.270 nan 0.000 0.437 55 S N 0.814 116.511 115.700 -0.004 0.000 2.368 55 S HA -0.115 4.355 4.470 0.001 0.000 0.224 55 S C 2.134 176.739 174.600 0.007 0.000 1.029 55 S CA 1.180 59.379 58.200 -0.002 0.000 0.988 55 S CB -0.184 63.008 63.200 -0.014 0.000 0.838 55 S HN 0.486 nan 8.310 nan 0.000 0.462 56 A N 1.361 124.181 122.820 -0.000 0.000 1.902 56 A HA -0.114 4.206 4.320 0.001 0.000 0.217 56 A C 2.321 179.899 177.584 -0.009 0.000 1.181 56 A CA 2.041 54.074 52.037 -0.005 0.000 0.623 56 A CB -1.324 17.668 19.000 -0.013 0.000 0.818 56 A HN 0.475 nan 8.150 nan 0.000 0.443 57 T N 0.287 114.840 114.554 -0.002 0.000 2.708 57 T HA -0.026 4.325 4.350 0.001 0.000 0.266 57 T C 2.244 176.978 174.700 0.056 0.000 1.037 57 T CA 1.652 63.744 62.100 -0.013 0.000 1.146 57 T CB -0.466 68.420 68.868 0.031 0.000 0.865 57 T HN 0.599 nan 8.240 nan 0.000 0.435 58 A N 1.102 123.995 122.820 0.123 0.000 1.902 58 A HA -0.014 4.306 4.320 0.001 0.000 0.217 58 A C 2.289 179.952 177.584 0.132 0.000 1.181 58 A CA 1.191 53.339 52.037 0.184 0.000 0.623 58 A CB -0.832 18.232 19.000 0.106 0.000 0.818 58 A HN 0.521 nan 8.150 nan 0.000 0.443 59 I N -0.739 119.869 120.570 0.064 0.000 2.208 59 I HA -0.314 3.856 4.170 0.001 0.000 0.245 59 I C 2.770 178.912 176.117 0.041 0.000 1.097 59 I CA 1.884 63.211 61.300 0.045 0.000 1.363 59 I CB -0.229 37.783 38.000 0.021 0.000 1.051 59 I HN 0.407 nan 8.210 nan 0.000 0.413 60 Q N 0.266 120.066 119.800 0.001 0.000 2.079 60 Q HA -0.208 4.132 4.340 0.001 0.000 0.200 60 Q C 2.037 178.023 176.000 -0.023 0.000 0.974 60 Q CA 1.876 57.650 55.803 -0.049 0.000 0.840 60 Q CB -0.380 28.280 28.738 -0.129 0.000 0.898 60 Q HN 0.462 nan 8.270 nan 0.000 0.430 61 Y N 0.060 120.366 120.300 0.010 0.000 2.181 61 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 61 Y C 1.964 177.872 175.900 0.013 0.000 1.146 61 Y CA 1.365 59.472 58.100 0.011 0.000 1.164 61 Y CB -0.293 38.174 38.460 0.011 0.000 0.982 61 Y HN 0.108 nan 8.280 nan 0.000 0.515 62 L N -0.659 120.673 121.223 0.181 0.000 2.056 62 L HA -0.221 4.119 4.340 0.001 0.000 0.207 62 L C 1.968 178.886 176.870 0.080 0.000 1.078 62 L CA 1.356 56.261 54.840 0.108 0.000 0.749 62 L CB -0.581 41.529 42.059 0.084 0.000 0.901 62 L HN 0.120 nan 8.230 nan 0.000 0.433 63 D N 0.092 120.531 120.400 0.065 0.000 2.149 63 D HA -0.187 4.454 4.640 0.001 0.000 0.198 63 D C 1.789 178.114 176.300 0.042 0.000 0.990 63 D CA 1.177 55.205 54.000 0.048 0.000 0.839 63 D CB -0.273 40.546 40.800 0.031 0.000 0.948 63 D HN 0.265 nan 8.370 nan 0.000 0.460 64 D N 0.007 120.435 120.400 0.046 0.000 2.123 64 D HA -0.121 4.519 4.640 0.001 0.000 0.196 64 D C 1.970 178.300 176.300 0.051 0.000 0.992 64 D CA 0.407 54.433 54.000 0.044 0.000 0.833 64 D CB -0.169 40.665 40.800 0.057 0.000 0.954 64 D HN 0.179 nan 8.370 nan 0.000 0.455 65 I N 0.145 120.754 120.570 0.065 0.000 3.059 65 I HA -0.062 4.109 4.170 0.001 0.000 0.270 65 I C 1.755 177.897 176.117 0.041 0.000 1.238 65 I CA 0.630 61.962 61.300 0.053 0.000 1.478 65 I CB 0.038 38.073 38.000 0.058 0.000 1.097 65 I HN -0.232 nan 8.210 nan 0.000 0.455 66 S N 0.491 116.217 115.700 0.043 0.000 2.507 66 S HA -0.072 4.399 4.470 0.001 0.000 0.235 66 S C 1.636 176.252 174.600 0.026 0.000 0.988 66 S CA 0.703 58.925 58.200 0.037 0.000 0.944 66 S CB -0.249 62.978 63.200 0.044 0.000 0.762 66 S HN 0.438 nan 8.310 nan 0.000 0.526 67 E N 1.280 121.495 120.200 0.025 0.000 2.435 67 E HA 0.061 4.411 4.350 0.001 0.000 0.195 67 E C 0.391 177.001 176.600 0.017 0.000 1.029 67 E CA 0.079 56.490 56.400 0.019 0.000 0.865 67 E CB -0.217 29.493 29.700 0.018 0.000 0.833 67 E HN 0.486 nan 8.360 nan 0.000 0.510 68 D N 1.629 122.041 120.400 0.021 0.000 2.450 68 D HA -0.016 4.624 4.640 0.001 0.000 0.247 68 D C -1.470 174.839 176.300 0.015 0.000 1.162 68 D CA -1.257 52.754 54.000 0.019 0.000 0.879 68 D CB 1.469 42.282 40.800 0.022 0.000 1.163 68 D HN -0.107 nan 8.370 nan 0.000 0.472 69 P HA -0.018 nan 4.420 nan 0.000 0.222 69 P C -0.466 176.840 177.300 0.011 0.000 1.147 69 P CA 0.733 63.839 63.100 0.010 0.000 0.790 69 P CB 0.401 32.106 31.700 0.008 0.000 0.780 73 I N 0.257 120.867 120.570 0.066 0.000 2.194 73 I HA -0.269 3.902 4.170 0.001 0.000 0.246 73 I C 2.243 178.430 176.117 0.117 0.000 1.093 73 I CA 1.714 63.056 61.300 0.070 0.000 1.355 73 I CB -0.519 37.514 38.000 0.055 0.000 1.046 73 I HN 0.642 nan 8.210 nan 0.000 0.413 74 H N 0.381 119.468 119.070 0.029 0.000 2.321 74 H HA -0.140 4.416 4.556 0.000 0.000 0.300 74 H C 2.244 177.602 175.328 0.049 0.000 1.087 74 H CA 2.275 58.346 56.048 0.038 0.000 1.319 74 H CB -0.407 29.372 29.762 0.030 0.000 1.379 74 H HN 0.249 nan 8.280 nan 0.000 0.501 75 T N 0.303 114.849 114.554 -0.012 0.000 2.746 75 T HA -0.135 4.215 4.350 0.001 0.000 0.267 75 T C 2.088 176.778 174.700 -0.016 0.000 1.039 75 T CA 1.405 63.468 62.100 -0.061 0.000 1.142 75 T CB -0.174 68.693 68.868 -0.002 0.000 0.866 75 T HN 0.311 nan 8.240 nan 0.000 0.444 76 R N 0.556 121.071 120.500 0.025 0.000 2.091 76 R HA -0.122 4.219 4.340 0.001 0.000 0.238 76 R C 2.412 178.771 176.300 0.100 0.000 1.136 76 R CA 1.737 57.867 56.100 0.050 0.000 0.959 76 R CB -0.482 29.838 30.300 0.033 0.000 0.856 76 R HN 0.289 nan 8.270 nan 0.000 0.437 77 T N 0.682 115.296 114.554 0.100 0.000 2.777 77 T HA -0.143 4.207 4.350 0.001 0.000 0.266 77 T C 1.707 176.524 174.700 0.195 0.000 1.040 77 T CA 1.358 63.582 62.100 0.207 0.000 1.141 77 T CB -0.127 68.848 68.868 0.177 0.000 0.868 77 T HN 0.393 nan 8.240 nan 0.000 0.444 78 Q N 0.305 120.112 119.800 0.011 0.000 2.045 78 Q HA -0.084 4.256 4.340 0.001 0.000 0.206 78 Q C 2.381 178.387 176.000 0.008 0.000 0.991 78 Q CA 1.536 57.311 55.803 -0.048 0.000 0.851 78 Q CB -0.423 28.217 28.738 -0.164 0.000 0.911 78 Q HN 0.508 nan 8.270 nan 0.000 0.418 79 I N -0.525 120.070 120.570 0.041 0.000 2.208 79 I HA -0.282 3.889 4.170 0.001 0.000 0.245 79 I C 2.191 178.379 176.117 0.117 0.000 1.097 79 I CA 1.243 62.580 61.300 0.063 0.000 1.363 79 I CB -0.403 37.636 38.000 0.065 0.000 1.051 79 I HN 0.438 nan 8.210 nan 0.000 0.413 80 W N 2.060 123.349 121.300 -0.017 0.000 2.338 80 W HA -0.164 4.497 4.660 0.001 0.000 0.304 80 W C 2.315 178.829 176.519 -0.009 0.000 1.212 80 W CA 1.708 59.048 57.345 -0.009 0.000 1.264 80 W CB -0.890 28.566 29.460 -0.007 0.000 1.142 80 W HN 0.060 nan 8.180 nan 0.000 0.512 81 G N 0.714 109.353 108.800 -0.269 0.000 2.402 81 G HA2 -0.259 3.701 3.960 0.001 0.000 0.216 81 G HA3 -0.259 3.701 3.960 0.001 0.000 0.216 81 G C 1.607 176.346 174.900 -0.267 0.000 1.162 81 G CA 1.429 46.260 45.100 -0.448 0.000 0.777 81 G HN 0.367 nan 8.290 nan 0.000 0.539 82 I N 0.322 120.811 120.570 -0.135 0.000 2.179 82 I HA -0.170 4.001 4.170 0.001 0.000 0.242 82 I C 2.801 178.873 176.117 -0.075 0.000 1.088 82 I CA 0.593 61.843 61.300 -0.083 0.000 1.357 82 I CB -0.302 37.676 38.000 -0.037 0.000 1.051 82 I HN 0.027 nan 8.210 nan 0.000 0.409 83 V N 0.302 120.183 119.914 -0.054 0.000 2.295 83 V HA -0.283 3.837 4.120 0.001 0.000 0.246 83 V C 2.535 178.587 176.094 -0.070 0.000 1.049 83 V CA 2.270 64.553 62.300 -0.027 0.000 1.024 83 V CB -0.640 31.205 31.823 0.037 0.000 0.648 83 V HN 0.393 nan 8.190 nan 0.000 0.447 84 S N -0.503 115.097 115.700 -0.166 0.000 2.370 84 S HA -0.261 4.209 4.470 0.001 0.000 0.226 84 S C 1.904 176.417 174.600 -0.145 0.000 1.033 84 S CA 1.785 59.870 58.200 -0.192 0.000 1.011 84 S CB -0.324 62.629 63.200 -0.411 0.000 0.852 84 S HN 0.698 nan 8.310 nan 0.000 0.457 85 E N 0.920 121.029 120.200 -0.152 0.000 2.072 85 E HA -0.065 4.285 4.350 0.001 0.000 0.191 85 E C 2.074 178.632 176.600 -0.069 0.000 0.985 85 E CA 0.830 57.166 56.400 -0.107 0.000 0.801 85 E CB -0.308 29.330 29.700 -0.104 0.000 0.750 85 E HN 0.393 nan 8.360 nan 0.000 0.452 86 L N 1.014 122.203 121.223 -0.057 0.000 2.043 86 L HA -0.246 4.094 4.340 0.001 0.000 0.212 86 L C 2.166 179.018 176.870 -0.030 0.000 1.075 86 L CA 1.388 56.207 54.840 -0.035 0.000 0.752 86 L CB -0.345 41.703 42.059 -0.019 0.000 0.891 86 L HN 0.144 nan 8.230 nan 0.000 0.432 87 E N -0.866 119.315 120.200 -0.031 0.000 2.347 87 E HA -0.156 4.194 4.350 0.001 0.000 0.196 87 E C 1.975 178.561 176.600 -0.024 0.000 1.008 87 E CA 1.368 57.755 56.400 -0.021 0.000 0.852 87 E CB -0.022 29.671 29.700 -0.013 0.000 0.783 87 E HN 0.592 nan 8.360 nan 0.000 0.505 88 T N -1.145 113.389 114.554 -0.034 0.000 3.088 88 T HA 0.050 4.400 4.350 0.001 0.000 0.259 88 T C 0.889 175.573 174.700 -0.027 0.000 1.122 88 T CA -0.037 62.045 62.100 -0.031 0.000 1.095 88 T CB -0.182 68.662 68.868 -0.040 0.000 0.930 88 T HN -0.047 nan 8.240 nan 0.000 0.508 89 I N 2.201 122.755 120.570 -0.027 0.000 2.505 89 I HA 0.268 4.438 4.170 0.001 0.000 0.287 89 I C 0.239 176.344 176.117 -0.020 0.000 1.104 89 I CA 0.031 61.316 61.300 -0.025 0.000 1.387 89 I CB 0.396 38.379 38.000 -0.028 0.000 1.404 89 I HN 0.137 nan 8.210 nan 0.000 0.528 90 K N 4.973 125.362 120.400 -0.018 0.000 2.444 90 K HA 0.664 4.984 4.320 0.001 0.000 0.252 90 K C -0.837 175.754 176.600 -0.014 0.000 0.993 90 K CA -1.025 55.254 56.287 -0.015 0.000 0.847 90 K CB 1.951 34.443 32.500 -0.013 0.000 1.340 90 K HN 0.544 nan 8.250 nan 0.000 0.446 91 N N 0.000 118.693 118.700 -0.012 0.000 1.763 91 N HA 0.000 4.740 4.740 0.001 0.000 0.220 91 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 91 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 91 N HN 0.000 nan 8.380 nan 0.000 0.667