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 1wt6_1_A DATA FIRST_RESID 6 DATA SEQUENCE EVTLRELQEA LEEEVLTRQS LSREMEAIRT DNQNFASQLR EAEARNRDLE DATA SEQUENCE AHVRQLQERM ELLQA 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.600 176.600 0.000 0.000 1.382 6 E CA 0.000 56.400 56.400 0.000 0.000 0.976 6 E CB 0.000 29.700 29.700 0.000 0.000 0.812 7 V N 3.256 123.170 119.914 0.000 0.000 2.872 7 V HA 0.464 4.594 4.120 0.017 0.000 0.307 7 V C 0.121 176.215 176.094 0.000 0.000 1.072 7 V CA 1.132 63.432 62.300 0.000 0.000 1.148 7 V CB 0.869 32.692 31.823 0.000 0.000 0.954 7 V HN 0.816 nan 8.190 nan 0.000 0.490 8 T N 3.875 118.429 114.554 0.000 0.000 2.948 8 T HA 0.431 4.791 4.350 0.017 0.000 0.285 8 T C 1.150 175.850 174.700 0.000 0.000 1.019 8 T CA -0.508 61.592 62.100 0.000 0.000 1.013 8 T CB 1.271 70.139 68.868 0.000 0.000 1.117 8 T HN 0.483 nan 8.240 nan 0.000 0.533 9 L N 0.184 121.407 121.223 0.000 0.000 1.997 9 L HA -0.144 4.206 4.340 0.017 0.000 0.216 9 L C 3.212 180.082 176.870 0.000 0.000 1.074 9 L CA 1.908 56.748 54.840 0.000 0.000 0.763 9 L CB -0.471 41.588 42.059 0.000 0.000 0.890 9 L HN 0.776 nan 8.230 nan 0.000 0.434 10 R N 0.084 120.584 120.500 0.000 0.000 2.096 10 R HA -0.181 4.170 4.340 0.017 0.000 0.235 10 R C 2.114 178.414 176.300 0.000 0.000 1.127 10 R CA 1.572 57.672 56.100 0.000 0.000 0.968 10 R CB -0.074 30.226 30.300 0.000 0.000 0.861 10 R HN 0.431 nan 8.270 nan 0.000 0.440 11 E N 0.258 120.458 120.200 0.000 0.000 2.110 11 E HA -0.210 4.150 4.350 0.017 0.000 0.193 11 E C 1.880 178.480 176.600 0.000 0.000 0.988 11 E CA 1.042 57.442 56.400 0.000 0.000 0.804 11 E CB -0.069 29.631 29.700 0.000 0.000 0.745 11 E HN 0.187 nan 8.360 nan 0.000 0.458 12 L N 1.276 122.499 121.223 0.000 0.000 2.056 12 L HA -0.189 4.161 4.340 0.017 0.000 0.207 12 L C 2.368 179.239 176.870 0.000 0.000 1.078 12 L CA 1.788 56.629 54.840 0.000 0.000 0.749 12 L CB -0.500 41.559 42.059 0.000 0.000 0.901 12 L HN 0.074 nan 8.230 nan 0.000 0.433 13 Q N -0.535 119.265 119.800 0.000 0.000 2.061 13 Q HA -0.264 4.086 4.340 0.017 0.000 0.204 13 Q C 2.032 178.032 176.000 0.000 0.000 0.984 13 Q CA 2.279 58.082 55.803 0.000 0.000 0.846 13 Q CB -0.069 28.669 28.738 0.000 0.000 0.902 13 Q HN 0.649 nan 8.270 nan 0.000 0.421 14 E N -0.247 119.953 120.200 0.000 0.000 2.077 14 E HA -0.179 4.181 4.350 0.017 0.000 0.193 14 E C 1.890 178.490 176.600 0.000 0.000 0.989 14 E CA 0.892 57.292 56.400 0.000 0.000 0.800 14 E CB -0.123 29.577 29.700 0.000 0.000 0.746 14 E HN 0.453 nan 8.360 nan 0.000 0.452 15 A N 1.180 124.000 122.820 0.000 0.000 1.930 15 A HA -0.146 4.184 4.320 0.017 0.000 0.217 15 A C 2.142 179.726 177.584 0.000 0.000 1.175 15 A CA 0.897 52.934 52.037 0.000 0.000 0.627 15 A CB -0.403 18.597 19.000 0.000 0.000 0.815 15 A HN 0.212 nan 8.150 nan 0.000 0.443 16 L N 0.238 121.461 121.223 0.000 0.000 2.027 16 L HA -0.100 4.250 4.340 0.017 0.000 0.206 16 L C 2.080 178.950 176.870 0.000 0.000 1.074 16 L CA 2.336 57.176 54.840 0.000 0.000 0.745 16 L CB -0.797 41.262 42.059 0.000 0.000 0.898 16 L HN 0.508 nan 8.230 nan 0.000 0.433 17 E N -0.584 119.616 120.200 0.000 0.000 2.153 17 E HA -0.203 4.157 4.350 0.017 0.000 0.194 17 E C 1.927 178.527 176.600 0.000 0.000 0.988 17 E CA 1.264 57.664 56.400 -0.000 0.000 0.811 17 E CB -0.048 29.651 29.700 -0.000 0.000 0.746 17 E HN 0.617 nan 8.360 nan 0.000 0.466 18 E N 0.634 120.834 120.200 0.000 0.000 2.112 18 E HA -0.171 4.189 4.350 0.017 0.000 0.190 18 E C 1.989 178.589 176.600 0.000 0.000 0.979 18 E CA 0.702 57.102 56.400 0.000 0.000 0.814 18 E CB 0.030 29.730 29.700 0.000 0.000 0.762 18 E HN 0.143 nan 8.360 nan 0.000 0.460 19 E N 1.436 121.636 120.200 0.000 0.000 2.051 19 E HA -0.136 4.224 4.350 0.017 0.000 0.192 19 E C 2.111 178.712 176.600 0.000 0.000 0.991 19 E CA 1.017 57.417 56.400 0.001 0.000 0.799 19 E CB -0.281 29.420 29.700 0.001 0.000 0.748 19 E HN -0.010 nan 8.360 nan 0.000 0.449 20 V N 1.013 120.927 119.914 0.000 0.000 2.287 20 V HA -0.278 3.852 4.120 0.017 0.000 0.248 20 V C 2.589 178.683 176.094 -0.000 0.000 1.053 20 V CA 1.870 64.170 62.300 -0.000 0.000 1.027 20 V CB -0.589 31.233 31.823 -0.000 0.000 0.646 20 V HN 0.318 nan 8.190 nan 0.000 0.447 21 L N -0.363 120.860 121.223 -0.000 0.000 2.012 21 L HA -0.229 4.121 4.340 0.017 0.000 0.210 21 L C 2.671 179.541 176.870 0.000 0.000 1.073 21 L CA 2.248 57.088 54.840 -0.000 0.000 0.748 21 L CB -1.016 41.043 42.059 -0.000 0.000 0.891 21 L HN 0.370 nan 8.230 nan 0.000 0.431 22 T N -1.055 113.500 114.554 0.000 0.000 2.720 22 T HA -0.210 4.150 4.350 0.017 0.000 0.268 22 T C 2.093 176.793 174.700 0.001 0.000 1.037 22 T CA 1.124 63.224 62.100 0.001 0.000 1.144 22 T CB -0.200 68.668 68.868 0.001 0.000 0.864 22 T HN 0.190 nan 8.240 nan 0.000 0.444 23 R N 1.127 121.627 120.500 0.000 0.000 2.090 23 R HA 0.008 4.359 4.340 0.017 0.000 0.228 23 R C 2.280 178.580 176.300 -0.000 0.000 1.110 23 R CA 1.348 57.448 56.100 0.000 0.000 0.973 23 R CB -0.420 29.880 30.300 0.000 0.000 0.869 23 R HN 0.527 nan 8.270 nan 0.000 0.440 24 Q N -0.346 119.454 119.800 -0.000 0.000 2.135 24 Q HA -0.129 4.221 4.340 0.017 0.000 0.204 24 Q C 2.089 178.088 176.000 -0.001 0.000 0.981 24 Q CA 1.914 57.717 55.803 -0.001 0.000 0.856 24 Q CB -0.117 28.620 28.738 -0.001 0.000 0.902 24 Q HN 0.233 nan 8.270 nan 0.000 0.425 25 S N 0.174 115.874 115.700 -0.001 0.000 2.368 25 S HA -0.126 4.354 4.470 0.017 0.000 0.224 25 S C 1.794 176.394 174.600 -0.001 0.000 1.029 25 S CA 0.651 58.851 58.200 -0.001 0.000 0.988 25 S CB -0.071 63.129 63.200 0.000 0.000 0.838 25 S HN 0.217 nan 8.310 nan 0.000 0.462 26 L N 1.619 122.842 121.223 0.000 0.000 2.017 26 L HA -0.004 4.346 4.340 0.017 0.000 0.208 26 L C 2.604 179.474 176.870 -0.001 0.000 1.073 26 L CA 1.857 56.698 54.840 0.001 0.000 0.745 26 L CB -1.232 40.828 42.059 0.001 0.000 0.894 26 L HN 0.253 nan 8.230 nan 0.000 0.432 27 S N -0.917 114.783 115.700 -0.001 0.000 2.370 27 S HA -0.252 4.229 4.470 0.017 0.000 0.226 27 S C 2.071 176.668 174.600 -0.004 0.000 1.033 27 S CA 1.454 59.652 58.200 -0.002 0.000 1.011 27 S CB -0.325 62.874 63.200 -0.003 0.000 0.852 27 S HN 0.341 nan 8.310 nan 0.000 0.457 28 R N 1.685 122.183 120.500 -0.004 0.000 2.081 28 R HA -0.044 4.306 4.340 0.017 0.000 0.235 28 R C 1.964 178.259 176.300 -0.007 0.000 1.131 28 R CA 1.659 57.755 56.100 -0.006 0.000 0.960 28 R CB -0.529 29.768 30.300 -0.005 0.000 0.856 28 R HN 0.470 nan 8.270 nan 0.000 0.436 29 E N -0.396 119.801 120.200 -0.005 0.000 2.110 29 E HA -0.236 4.124 4.350 0.017 0.000 0.193 29 E C 1.788 178.384 176.600 -0.006 0.000 0.988 29 E CA 1.557 57.954 56.400 -0.004 0.000 0.804 29 E CB -0.209 29.491 29.700 -0.000 0.000 0.745 29 E HN 0.304 nan 8.360 nan 0.000 0.458 30 M N 1.315 120.911 119.600 -0.005 0.000 2.213 30 M HA -0.149 4.341 4.480 0.017 0.000 0.263 30 M C 1.476 177.768 176.300 -0.013 0.000 1.062 30 M CA 1.633 56.929 55.300 -0.006 0.000 1.105 30 M CB 0.084 32.682 32.600 -0.004 0.000 1.385 30 M HN -0.055 nan 8.290 nan 0.000 0.417 31 E N -0.123 120.068 120.200 -0.015 0.000 2.110 31 E HA -0.137 4.223 4.350 0.017 0.000 0.193 31 E C 1.987 178.568 176.600 -0.032 0.000 0.988 31 E CA 1.315 57.702 56.400 -0.021 0.000 0.804 31 E CB -0.310 29.379 29.700 -0.019 0.000 0.745 31 E HN 0.694 nan 8.360 nan 0.000 0.458 32 A N 0.760 123.562 122.820 -0.030 0.000 1.929 32 A HA -0.105 4.225 4.320 0.017 0.000 0.216 32 A C 2.128 179.677 177.584 -0.058 0.000 1.176 32 A CA 0.765 52.777 52.037 -0.043 0.000 0.628 32 A CB -0.409 18.573 19.000 -0.029 0.000 0.816 32 A HN 0.119 nan 8.150 nan 0.000 0.444 33 I N -0.573 119.974 120.570 -0.037 0.000 2.179 33 I HA -0.295 3.885 4.170 0.017 0.000 0.242 33 I C 2.747 178.829 176.117 -0.058 0.000 1.088 33 I CA 1.511 62.790 61.300 -0.034 0.000 1.357 33 I CB -0.340 37.657 38.000 -0.004 0.000 1.051 33 I HN 0.277 nan 8.210 nan 0.000 0.409 34 R N 0.047 120.520 120.500 -0.046 0.000 2.091 34 R HA -0.141 4.209 4.340 0.017 0.000 0.238 34 R C 2.319 178.568 176.300 -0.084 0.000 1.136 34 R CA 1.961 58.032 56.100 -0.048 0.000 0.959 34 R CB -0.818 29.463 30.300 -0.032 0.000 0.856 34 R HN 0.353 nan 8.270 nan 0.000 0.437 35 T N 1.151 115.647 114.554 -0.097 0.000 2.607 35 T HA -0.174 4.186 4.350 0.017 0.000 0.267 35 T C 1.223 175.791 174.700 -0.221 0.000 1.049 35 T CA 1.858 63.883 62.100 -0.126 0.000 1.162 35 T CB -0.388 68.415 68.868 -0.108 0.000 0.863 35 T HN 0.238 nan 8.240 nan 0.000 0.424 36 D N 1.027 121.244 120.400 -0.304 0.000 2.104 36 D HA -0.085 4.565 4.640 0.017 0.000 0.194 36 D C 2.207 178.069 176.300 -0.729 0.000 0.994 36 D CA 0.922 54.530 54.000 -0.653 0.000 0.830 36 D CB -0.587 39.831 40.800 -0.636 0.000 0.959 36 D HN 0.232 nan 8.370 nan 0.000 0.452 37 N N 0.604 119.117 118.700 -0.310 0.000 2.149 37 N HA -0.168 4.583 4.740 0.017 0.000 0.188 37 N C 1.711 177.188 175.510 -0.056 0.000 1.019 37 N CA 0.661 53.661 53.050 -0.084 0.000 0.857 37 N CB -0.372 38.120 38.487 0.008 0.000 0.997 37 N HN 0.400 nan 8.380 nan 0.000 0.426 38 Q N 0.466 120.211 119.800 -0.093 0.000 2.084 38 Q HA -0.068 4.282 4.340 0.017 0.000 0.202 38 Q C 1.182 177.152 176.000 -0.050 0.000 0.978 38 Q CA 1.132 56.904 55.803 -0.052 0.000 0.844 38 Q CB 0.051 28.755 28.738 -0.056 0.000 0.898 38 Q HN 0.293 nan 8.270 nan 0.000 0.426 39 N N -0.129 118.492 118.700 -0.131 0.000 2.166 39 N HA -0.134 4.617 4.740 0.017 0.000 0.186 39 N C 1.435 176.970 175.510 0.041 0.000 1.019 39 N CA 1.061 54.053 53.050 -0.097 0.000 0.856 39 N CB -0.338 38.031 38.487 -0.197 0.000 0.993 39 N HN 0.231 nan 8.380 nan 0.000 0.426 40 F N 1.268 121.219 119.950 0.001 0.000 2.206 40 F HA 0.099 4.637 4.527 0.019 0.000 0.298 40 F C 2.362 178.162 175.800 0.001 0.000 1.090 40 F CA 0.158 58.158 58.000 0.001 0.000 1.323 40 F CB -1.157 37.843 39.000 0.001 0.000 1.028 40 F HN -0.019 nan 8.300 nan 0.000 0.492 41 A N -0.306 122.632 122.820 0.197 0.000 1.883 41 A HA -0.198 4.133 4.320 0.017 0.000 0.217 41 A C 2.488 180.118 177.584 0.077 0.000 1.186 41 A CA 2.249 54.351 52.037 0.107 0.000 0.624 41 A CB -1.193 17.848 19.000 0.068 0.000 0.822 41 A HN 0.315 nan 8.150 nan 0.000 0.444 42 S N -0.516 115.223 115.700 0.065 0.000 2.370 42 S HA -0.237 4.243 4.470 0.017 0.000 0.226 42 S C 2.125 176.759 174.600 0.057 0.000 1.033 42 S CA 1.617 59.845 58.200 0.048 0.000 1.011 42 S CB -0.374 62.847 63.200 0.034 0.000 0.852 42 S HN 0.675 nan 8.310 nan 0.000 0.457 43 Q N -0.005 119.846 119.800 0.087 0.000 2.096 43 Q HA -0.110 4.240 4.340 0.017 0.000 0.204 43 Q C 2.242 178.277 176.000 0.058 0.000 0.982 43 Q CA 1.133 56.985 55.803 0.083 0.000 0.850 43 Q CB -0.281 28.537 28.738 0.132 0.000 0.901 43 Q HN 0.366 nan 8.270 nan 0.000 0.422 44 L N 0.766 122.025 121.223 0.061 0.000 2.093 44 L HA -0.165 4.185 4.340 0.017 0.000 0.208 44 L C 2.066 178.952 176.870 0.026 0.000 1.085 44 L CA 1.693 56.553 54.840 0.033 0.000 0.755 44 L CB -0.214 41.863 42.059 0.030 0.000 0.904 44 L HN 0.030 nan 8.230 nan 0.000 0.435 45 R N -0.786 119.732 120.500 0.031 0.000 2.092 45 R HA -0.155 4.195 4.340 0.017 0.000 0.231 45 R C 2.154 178.466 176.300 0.019 0.000 1.119 45 R CA 1.120 57.233 56.100 0.022 0.000 0.970 45 R CB -0.275 30.038 30.300 0.022 0.000 0.864 45 R HN 0.305 nan 8.270 nan 0.000 0.440 46 E N 1.111 121.325 120.200 0.024 0.000 2.085 46 E HA -0.142 4.218 4.350 0.017 0.000 0.194 46 E C 1.771 178.382 176.600 0.018 0.000 0.994 46 E CA 1.752 58.165 56.400 0.021 0.000 0.801 46 E CB -0.223 29.492 29.700 0.025 0.000 0.743 46 E HN 0.304 nan 8.360 nan 0.000 0.453 47 A N 0.605 123.436 122.820 0.018 0.000 1.933 47 A HA -0.202 4.128 4.320 0.017 0.000 0.218 47 A C 2.076 179.666 177.584 0.010 0.000 1.175 47 A CA 1.749 53.794 52.037 0.013 0.000 0.628 47 A CB -0.570 18.436 19.000 0.009 0.000 0.814 47 A HN 0.345 nan 8.150 nan 0.000 0.444 48 E N -0.204 120.002 120.200 0.009 0.000 2.058 48 E HA -0.135 4.225 4.350 0.017 0.000 0.194 48 E C 2.312 178.916 176.600 0.005 0.000 0.997 48 E CA 1.090 57.494 56.400 0.006 0.000 0.801 48 E CB -0.300 29.404 29.700 0.006 0.000 0.746 48 E HN 0.624 nan 8.360 nan 0.000 0.450 49 A N 1.382 124.207 122.820 0.008 0.000 1.898 49 A HA -0.157 4.173 4.320 0.017 0.000 0.216 49 A C 2.046 179.636 177.584 0.009 0.000 1.181 49 A CA 1.064 53.105 52.037 0.006 0.000 0.620 49 A CB -0.316 18.689 19.000 0.008 0.000 0.819 49 A HN 0.058 nan 8.150 nan 0.000 0.442 50 R N -0.274 120.235 120.500 0.015 0.000 2.096 50 R HA -0.137 4.213 4.340 0.017 0.000 0.235 50 R C 2.138 178.451 176.300 0.023 0.000 1.127 50 R CA 1.339 57.453 56.100 0.023 0.000 0.968 50 R CB -0.485 29.829 30.300 0.023 0.000 0.861 50 R HN 0.713 nan 8.270 nan 0.000 0.440 51 N N 1.293 120.002 118.700 0.014 0.000 2.142 51 N HA -0.186 4.564 4.740 0.017 0.000 0.186 51 N C 1.880 177.393 175.510 0.005 0.000 1.023 51 N CA 0.948 54.005 53.050 0.012 0.000 0.852 51 N CB 0.044 38.535 38.487 0.007 0.000 0.998 51 N HN 0.155 nan 8.380 nan 0.000 0.424 52 R N 0.543 121.041 120.500 -0.003 0.000 2.105 52 R HA -0.155 4.195 4.340 0.017 0.000 0.239 52 R C 1.665 177.944 176.300 -0.036 0.000 1.135 52 R CA 1.929 58.019 56.100 -0.016 0.000 0.967 52 R CB -0.291 29.999 30.300 -0.016 0.000 0.861 52 R HN 0.200 nan 8.270 nan 0.000 0.442 53 D N -0.164 120.219 120.400 -0.027 0.000 2.097 53 D HA -0.170 4.480 4.640 0.017 0.000 0.195 53 D C 1.779 178.051 176.300 -0.047 0.000 0.989 53 D CA 0.861 54.827 54.000 -0.057 0.000 0.827 53 D CB -0.038 40.770 40.800 0.013 0.000 0.966 53 D HN 0.151 nan 8.370 nan 0.000 0.456 54 L N 1.081 122.336 121.223 0.053 0.000 2.042 54 L HA -0.120 4.230 4.340 0.017 0.000 0.210 54 L C 2.012 178.912 176.870 0.051 0.000 1.076 54 L CA 1.766 56.669 54.840 0.105 0.000 0.749 54 L CB -0.673 41.431 42.059 0.075 0.000 0.893 54 L HN 0.108 nan 8.230 nan 0.000 0.432 55 E N -0.832 119.371 120.200 0.006 0.000 2.070 55 E HA -0.299 4.061 4.350 0.017 0.000 0.197 55 E C 2.150 178.733 176.600 -0.028 0.000 1.004 55 E CA 1.412 57.808 56.400 -0.007 0.000 0.805 55 E CB -0.318 29.373 29.700 -0.014 0.000 0.744 55 E HN 0.646 nan 8.360 nan 0.000 0.451 56 A N 1.097 123.864 122.820 -0.087 0.000 1.898 56 A HA -0.204 4.126 4.320 0.017 0.000 0.216 56 A C 1.851 179.356 177.584 -0.132 0.000 1.181 56 A CA 1.414 53.368 52.037 -0.139 0.000 0.620 56 A CB -0.660 18.204 19.000 -0.228 0.000 0.819 56 A HN 0.267 nan 8.150 nan 0.000 0.442 57 H N -0.609 118.461 119.070 0.001 0.000 2.387 57 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 57 H C 2.304 177.632 175.328 0.000 0.000 1.090 57 H CA 1.709 57.757 56.048 0.000 0.000 1.332 57 H CB -0.576 29.186 29.762 0.001 0.000 1.386 57 H HN 0.291 nan 8.280 nan 0.000 0.516 58 V N 1.176 121.155 119.914 0.108 0.000 2.358 58 V HA -0.205 3.925 4.120 0.017 0.000 0.246 58 V C 2.604 178.720 176.094 0.037 0.000 1.047 58 V CA 1.390 63.727 62.300 0.061 0.000 1.035 58 V CB -0.319 31.530 31.823 0.042 0.000 0.658 58 V HN 0.330 nan 8.190 nan 0.000 0.452 59 R N -0.161 120.352 120.500 0.021 0.000 2.091 59 R HA -0.267 4.083 4.340 0.017 0.000 0.238 59 R C 2.396 178.705 176.300 0.015 0.000 1.136 59 R CA 2.059 58.164 56.100 0.009 0.000 0.959 59 R CB -0.371 29.924 30.300 -0.007 0.000 0.856 59 R HN 0.514 nan 8.270 nan 0.000 0.437 60 Q N 1.126 120.941 119.800 0.025 0.000 2.079 60 Q HA -0.091 4.259 4.340 0.017 0.000 0.200 60 Q C 1.992 178.014 176.000 0.037 0.000 0.974 60 Q CA 1.380 57.204 55.803 0.034 0.000 0.840 60 Q CB -0.257 28.515 28.738 0.058 0.000 0.898 60 Q HN 0.329 nan 8.270 nan 0.000 0.430 61 L N 0.075 121.325 121.223 0.044 0.000 2.042 61 L HA -0.263 4.087 4.340 0.017 0.000 0.210 61 L C 2.599 179.482 176.870 0.021 0.000 1.076 61 L CA 1.756 56.614 54.840 0.031 0.000 0.749 61 L CB -0.413 41.666 42.059 0.032 0.000 0.893 61 L HN 0.388 nan 8.230 nan 0.000 0.432 62 Q N -0.456 119.355 119.800 0.019 0.000 2.084 62 Q HA -0.236 4.114 4.340 0.017 0.000 0.202 62 Q C 2.097 178.104 176.000 0.010 0.000 0.978 62 Q CA 1.603 57.413 55.803 0.012 0.000 0.844 62 Q CB -0.138 28.606 28.738 0.010 0.000 0.898 62 Q HN 0.555 nan 8.270 nan 0.000 0.426 63 E N 0.327 120.534 120.200 0.011 0.000 2.051 63 E HA -0.151 4.209 4.350 0.017 0.000 0.192 63 E C 2.139 178.745 176.600 0.010 0.000 0.991 63 E CA 0.531 56.936 56.400 0.009 0.000 0.799 63 E CB 0.002 29.707 29.700 0.009 0.000 0.748 63 E HN 0.207 nan 8.360 nan 0.000 0.449 64 R N 0.451 120.959 120.500 0.013 0.000 2.103 64 R HA -0.145 4.205 4.340 0.017 0.000 0.242 64 R C 2.247 178.552 176.300 0.008 0.000 1.142 64 R CA 1.212 57.318 56.100 0.011 0.000 0.960 64 R CB -0.650 29.658 30.300 0.014 0.000 0.858 64 R HN 0.289 nan 8.270 nan 0.000 0.439 65 M N 1.023 120.628 119.600 0.009 0.000 2.132 65 M HA -0.167 4.323 4.480 0.017 0.000 0.263 65 M C 2.307 178.610 176.300 0.005 0.000 1.065 65 M CA 1.729 57.032 55.300 0.007 0.000 1.122 65 M CB -0.174 32.430 32.600 0.007 0.000 1.365 65 M HN 0.122 nan 8.290 nan 0.000 0.411 66 E N 0.631 120.834 120.200 0.005 0.000 2.070 66 E HA -0.261 4.100 4.350 0.017 0.000 0.197 66 E C 1.814 178.416 176.600 0.004 0.000 1.004 66 E CA 1.905 58.308 56.400 0.004 0.000 0.805 66 E CB -0.518 29.185 29.700 0.004 0.000 0.744 66 E HN 0.645 nan 8.360 nan 0.000 0.451 67 L N 0.341 121.567 121.223 0.005 0.000 2.056 67 L HA -0.165 4.185 4.340 0.017 0.000 0.207 67 L C 2.793 179.666 176.870 0.004 0.000 1.078 67 L CA 0.744 55.586 54.840 0.004 0.000 0.749 67 L CB -0.385 41.677 42.059 0.005 0.000 0.901 67 L HN 0.238 nan 8.230 nan 0.000 0.433 68 L N -0.040 121.186 121.223 0.004 0.000 2.109 68 L HA -0.173 4.178 4.340 0.017 0.000 0.207 68 L C 2.799 179.671 176.870 0.003 0.000 1.086 68 L CA 2.314 57.157 54.840 0.003 0.000 0.760 68 L CB -0.978 41.083 42.059 0.003 0.000 0.910 68 L HN 0.289 nan 8.230 nan 0.000 0.437 69 Q N 0.268 120.070 119.800 0.003 0.000 2.167 69 Q HA 0.211 4.561 4.340 0.017 0.000 0.202 69 Q C 1.512 177.513 176.000 0.002 0.000 0.970 69 Q CA 1.197 57.002 55.803 0.002 0.000 0.855 69 Q CB -1.324 27.416 28.738 0.002 0.000 0.911 69 Q HN 0.782 nan 8.270 nan 0.000 0.438 70 A N 0.000 122.821 122.820 0.002 0.000 0.000 70 A HA 0.000 4.330 4.320 0.017 0.000 0.000 70 A CA 0.000 52.038 52.037 0.002 0.000 0.000 70 A CB 0.000 19.001 19.000 0.002 0.000 0.000 70 A HN 0.000 nan 8.150 nan 0.000 0.000