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 2x2v_1_K DATA FIRST_RESID 2 DATA SEQUENCE AFLGAAIAAG LAAVAGAIAV AIIVKATIEG TTRQPELRGT LQTLMFIGVP DATA SEQUENCE LAEAVPIIAI VISLLILF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.440 177.584 -0.240 0.000 1.274 2 A CA 0.000 51.860 52.037 -0.295 0.000 0.836 2 A CB 0.000 18.720 19.000 -0.466 0.000 0.831 3 F N 0.856 120.769 119.950 -0.061 0.000 2.095 3 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 3 F C 2.103 177.873 175.800 -0.049 0.000 1.104 3 F CA 1.845 59.806 58.000 -0.065 0.000 1.232 3 F CB -0.570 38.398 39.000 -0.053 0.000 0.987 3 F HN 0.340 nan 8.300 nan 0.000 0.475 4 L N 0.348 121.655 121.223 0.140 0.000 2.141 4 L HA 0.092 4.432 4.340 -0.000 0.000 0.209 4 L C 2.264 179.153 176.870 0.032 0.000 1.094 4 L CA 2.002 56.886 54.840 0.073 0.000 0.763 4 L CB -1.376 40.715 42.059 0.054 0.000 0.908 4 L HN 0.097 nan 8.230 nan 0.000 0.437 5 G N -0.988 107.815 108.800 0.005 0.000 2.394 5 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 5 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 5 G C 1.601 176.496 174.900 -0.009 0.000 1.176 5 G CA 0.599 45.692 45.100 -0.012 0.000 0.786 5 G HN 0.590 nan 8.290 nan 0.000 0.533 6 A N 1.173 123.985 122.820 -0.014 0.000 1.940 6 A HA 0.220 4.540 4.320 -0.000 0.000 0.219 6 A C 2.759 180.348 177.584 0.007 0.000 1.176 6 A CA 2.304 54.333 52.037 -0.013 0.000 0.631 6 A CB -0.672 18.310 19.000 -0.029 0.000 0.814 6 A HN 0.737 nan 8.150 nan 0.000 0.446 7 A N -0.267 122.568 122.820 0.024 0.000 1.898 7 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 7 A C 2.110 179.702 177.584 0.014 0.000 1.181 7 A CA 1.401 53.452 52.037 0.022 0.000 0.620 7 A CB -0.520 18.498 19.000 0.031 0.000 0.819 7 A HN 0.474 nan 8.150 nan 0.000 0.442 8 I N -0.267 120.310 120.570 0.012 0.000 2.252 8 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 8 I C 2.958 179.079 176.117 0.007 0.000 1.102 8 I CA 0.982 62.287 61.300 0.008 0.000 1.385 8 I CB -0.245 37.759 38.000 0.006 0.000 1.064 8 I HN 0.357 nan 8.210 nan 0.000 0.414 9 A N 0.628 123.451 122.820 0.005 0.000 1.877 9 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 9 A C 2.510 180.099 177.584 0.009 0.000 1.186 9 A CA 1.930 53.970 52.037 0.005 0.000 0.620 9 A CB -0.897 18.104 19.000 0.002 0.000 0.822 9 A HN 0.422 nan 8.150 nan 0.000 0.443 10 A N -0.705 122.121 122.820 0.010 0.000 1.930 10 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 10 A C 2.377 179.969 177.584 0.013 0.000 1.175 10 A CA 1.788 53.833 52.037 0.014 0.000 0.627 10 A CB -1.254 17.755 19.000 0.016 0.000 0.815 10 A HN 0.695 nan 8.150 nan 0.000 0.443 11 G N -0.247 108.559 108.800 0.011 0.000 2.402 11 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 11 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 11 G C 1.548 176.453 174.900 0.009 0.000 1.162 11 G CA 0.917 46.023 45.100 0.009 0.000 0.777 11 G HN 0.405 nan 8.290 nan 0.000 0.539 12 L N 0.622 121.849 121.223 0.008 0.000 2.056 12 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 12 L C 3.407 180.282 176.870 0.009 0.000 1.078 12 L CA 0.965 55.810 54.840 0.008 0.000 0.749 12 L CB -0.409 41.654 42.059 0.006 0.000 0.901 12 L HN 0.316 nan 8.230 nan 0.000 0.433 13 A N 0.068 122.894 122.820 0.010 0.000 1.933 13 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 13 A C 2.505 180.097 177.584 0.012 0.000 1.175 13 A CA 1.745 53.789 52.037 0.012 0.000 0.628 13 A CB -0.578 18.430 19.000 0.014 0.000 0.814 13 A HN 0.417 nan 8.150 nan 0.000 0.444 14 A N -0.681 122.146 122.820 0.012 0.000 1.930 14 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 14 A C 2.214 179.804 177.584 0.011 0.000 1.175 14 A CA 1.631 53.675 52.037 0.012 0.000 0.627 14 A CB -0.774 18.233 19.000 0.012 0.000 0.815 14 A HN 0.354 nan 8.150 nan 0.000 0.443 15 V N -0.084 119.836 119.914 0.009 0.000 2.307 15 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 15 V C 3.070 179.170 176.094 0.008 0.000 1.045 15 V CA 1.846 64.151 62.300 0.008 0.000 1.024 15 V CB -1.290 30.537 31.823 0.007 0.000 0.651 15 V HN 0.601 nan 8.190 nan 0.000 0.449 16 A N 0.598 123.424 122.820 0.009 0.000 1.883 16 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 16 A C 2.398 179.989 177.584 0.011 0.000 1.186 16 A CA 2.300 54.343 52.037 0.009 0.000 0.624 16 A CB -1.291 17.714 19.000 0.009 0.000 0.822 16 A HN 0.537 nan 8.150 nan 0.000 0.444 17 G N -1.146 107.661 108.800 0.012 0.000 2.396 17 G HA2 0.133 4.093 3.960 -0.000 0.000 0.214 17 G HA3 0.133 4.093 3.960 -0.000 0.000 0.214 17 G C 1.737 176.646 174.900 0.015 0.000 1.166 17 G CA 1.268 46.377 45.100 0.015 0.000 0.793 17 G HN 0.791 nan 8.290 nan 0.000 0.533 18 A N 1.003 123.831 122.820 0.013 0.000 1.873 18 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 18 A C 2.322 179.913 177.584 0.011 0.000 1.186 18 A CA 1.313 53.358 52.037 0.013 0.000 0.616 18 A CB -0.269 18.738 19.000 0.012 0.000 0.823 18 A HN 0.258 nan 8.150 nan 0.000 0.442 19 I N 0.075 120.650 120.570 0.009 0.000 2.202 19 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 19 I C 2.974 179.095 176.117 0.007 0.000 1.091 19 I CA 1.286 62.590 61.300 0.007 0.000 1.368 19 I CB -1.765 36.239 38.000 0.006 0.000 1.058 19 I HN 0.350 nan 8.210 nan 0.000 0.410 20 A N 0.958 123.783 122.820 0.008 0.000 1.873 20 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 20 A C 2.560 180.150 177.584 0.010 0.000 1.193 20 A CA 2.374 54.417 52.037 0.009 0.000 0.629 20 A CB -1.134 17.873 19.000 0.011 0.000 0.826 20 A HN 0.253 nan 8.150 nan 0.000 0.447 21 V N -0.307 119.615 119.914 0.013 0.000 2.407 21 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 21 V C 3.024 179.123 176.094 0.009 0.000 1.055 21 V CA 1.878 64.188 62.300 0.016 0.000 1.049 21 V CB -1.218 30.619 31.823 0.023 0.000 0.662 21 V HN 0.650 nan 8.190 nan 0.000 0.455 22 A N 0.033 122.857 122.820 0.007 0.000 1.902 22 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 22 A C 2.173 179.757 177.584 -0.001 0.000 1.181 22 A CA 1.873 53.912 52.037 0.003 0.000 0.623 22 A CB -0.527 18.475 19.000 0.004 0.000 0.818 22 A HN 0.503 nan 8.150 nan 0.000 0.443 23 I N -0.309 120.260 120.570 -0.001 0.000 2.208 23 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 23 I C 2.280 178.393 176.117 -0.008 0.000 1.097 23 I CA 1.453 62.751 61.300 -0.004 0.000 1.363 23 I CB -0.317 37.682 38.000 -0.001 0.000 1.051 23 I HN 0.319 nan 8.210 nan 0.000 0.413 24 I N -0.325 120.240 120.570 -0.008 0.000 2.286 24 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 24 I C 2.486 178.586 176.117 -0.027 0.000 1.104 24 I CA 0.976 62.267 61.300 -0.015 0.000 1.397 24 I CB -0.324 37.671 38.000 -0.008 0.000 1.072 24 I HN 0.002 nan 8.210 nan 0.000 0.417 25 V N 1.119 121.019 119.914 -0.023 0.000 2.358 25 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 25 V C 2.555 178.631 176.094 -0.030 0.000 1.047 25 V CA 1.887 64.167 62.300 -0.032 0.000 1.035 25 V CB -0.695 31.118 31.823 -0.017 0.000 0.658 25 V HN 0.410 nan 8.190 nan 0.000 0.452 26 K N 0.363 120.751 120.400 -0.020 0.000 2.044 26 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 26 K C 2.185 178.772 176.600 -0.022 0.000 1.049 26 K CA 1.857 58.134 56.287 -0.017 0.000 0.927 26 K CB -0.374 32.119 32.500 -0.012 0.000 0.713 26 K HN 0.428 nan 8.250 nan 0.000 0.443 27 A N 0.496 123.302 122.820 -0.023 0.000 1.902 27 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 27 A C 2.169 179.733 177.584 -0.033 0.000 1.181 27 A CA 2.249 54.271 52.037 -0.024 0.000 0.623 27 A CB -1.024 17.962 19.000 -0.022 0.000 0.818 27 A HN 0.489 nan 8.150 nan 0.000 0.443 28 T N 0.263 114.790 114.554 -0.045 0.000 2.788 28 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 28 T C 1.771 176.440 174.700 -0.052 0.000 1.044 28 T CA 1.531 63.594 62.100 -0.062 0.000 1.139 28 T CB -0.380 68.431 68.868 -0.095 0.000 0.867 28 T HN 0.440 nan 8.240 nan 0.000 0.454 29 I N 0.660 121.205 120.570 -0.042 0.000 2.286 29 I HA -0.095 4.075 4.170 -0.000 0.000 0.245 29 I C 2.671 178.773 176.117 -0.025 0.000 1.104 29 I CA 1.236 62.516 61.300 -0.032 0.000 1.397 29 I CB -0.290 37.695 38.000 -0.025 0.000 1.072 29 I HN 0.256 nan 8.210 nan 0.000 0.417 30 E N 0.791 120.978 120.200 -0.023 0.000 2.077 30 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 30 E C 2.291 178.879 176.600 -0.019 0.000 0.989 30 E CA 1.199 57.588 56.400 -0.018 0.000 0.800 30 E CB -0.292 29.398 29.700 -0.016 0.000 0.746 30 E HN 0.569 nan 8.360 nan 0.000 0.452 31 G N 0.282 109.068 108.800 -0.024 0.000 2.418 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 31 G C 1.613 176.499 174.900 -0.023 0.000 1.158 31 G CA 1.337 46.423 45.100 -0.024 0.000 0.771 31 G HN 0.203 nan 8.290 nan 0.000 0.545 32 T N 0.866 115.403 114.554 -0.028 0.000 2.867 32 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 32 T C 2.616 177.305 174.700 -0.019 0.000 1.057 32 T CA 1.646 63.731 62.100 -0.026 0.000 1.136 32 T CB -0.358 68.491 68.868 -0.032 0.000 0.874 32 T HN 0.286 nan 8.240 nan 0.000 0.466 33 T N 1.412 115.955 114.554 -0.017 0.000 2.821 33 T HA -0.026 4.324 4.350 -0.000 0.000 0.267 33 T C 2.052 176.745 174.700 -0.011 0.000 1.046 33 T CA 0.846 62.938 62.100 -0.013 0.000 1.139 33 T CB -0.057 68.804 68.868 -0.012 0.000 0.871 33 T HN 0.280 nan 8.240 nan 0.000 0.454 34 R N 0.451 120.944 120.500 -0.012 0.000 2.062 34 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 34 R C 0.352 176.646 176.300 -0.010 0.000 1.128 34 R CA 0.987 57.081 56.100 -0.010 0.000 0.960 34 R CB 0.272 30.565 30.300 -0.011 0.000 0.855 34 R HN 0.236 nan 8.270 nan 0.000 0.432 35 Q N -0.727 119.066 119.800 -0.012 0.000 3.064 35 Q HA 0.202 4.542 4.340 -0.000 0.000 0.258 35 Q C -2.281 173.712 176.000 -0.012 0.000 0.972 35 Q CA -1.666 54.131 55.803 -0.011 0.000 0.761 35 Q CB 1.905 30.636 28.738 -0.011 0.000 1.281 35 Q HN 0.167 nan 8.270 nan 0.000 0.455 36 P HA -0.197 nan 4.420 nan 0.000 0.219 36 P C 0.623 177.917 177.300 -0.011 0.000 1.146 36 P CA 1.302 64.395 63.100 -0.011 0.000 0.808 36 P CB 0.520 32.215 31.700 -0.009 0.000 0.779 37 E N -0.266 119.929 120.200 -0.009 0.000 2.160 37 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 37 E C 1.560 178.155 176.600 -0.009 0.000 0.991 37 E CA 0.930 57.326 56.400 -0.007 0.000 0.810 37 E CB -1.156 28.540 29.700 -0.005 0.000 0.742 37 E HN 0.307 nan 8.360 nan 0.000 0.466 38 L N 0.479 121.695 121.223 -0.012 0.000 2.612 38 L HA 0.136 4.476 4.340 -0.000 0.000 0.230 38 L C 2.175 179.031 176.870 -0.023 0.000 1.140 38 L CA -0.164 54.666 54.840 -0.015 0.000 0.896 38 L CB -0.204 41.845 42.059 -0.017 0.000 1.065 38 L HN 0.070 nan 8.230 nan 0.000 0.447 39 R N 1.148 121.634 120.500 -0.023 0.000 2.191 39 R HA -0.257 4.083 4.340 -0.000 0.000 0.248 39 R C 2.087 178.364 176.300 -0.039 0.000 1.127 39 R CA 2.355 58.436 56.100 -0.031 0.000 0.943 39 R CB -0.750 29.538 30.300 -0.021 0.000 0.891 39 R HN 0.481 nan 8.270 nan 0.000 0.439 40 G N -1.221 107.566 108.800 -0.022 0.000 2.408 40 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 40 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 40 G C 1.408 176.296 174.900 -0.020 0.000 1.150 40 G CA 1.135 46.226 45.100 -0.014 0.000 0.776 40 G HN 0.362 nan 8.290 nan 0.000 0.542 41 T N 1.682 116.225 114.554 -0.018 0.000 2.674 41 T HA -0.066 4.284 4.350 -0.000 0.000 0.265 41 T C 2.423 177.101 174.700 -0.036 0.000 1.039 41 T CA 1.072 63.162 62.100 -0.017 0.000 1.150 41 T CB -0.257 68.604 68.868 -0.013 0.000 0.864 41 T HN 0.163 nan 8.240 nan 0.000 0.427 42 L N 0.757 121.949 121.223 -0.051 0.000 2.093 42 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 42 L C 2.886 179.678 176.870 -0.131 0.000 1.085 42 L CA 1.240 56.037 54.840 -0.073 0.000 0.755 42 L CB -0.652 41.367 42.059 -0.066 0.000 0.904 42 L HN 0.307 nan 8.230 nan 0.000 0.435 43 Q N -0.091 119.609 119.800 -0.167 0.000 2.124 43 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 43 Q C 2.089 177.860 176.000 -0.382 0.000 0.977 43 Q CA 2.029 57.626 55.803 -0.343 0.000 0.850 43 Q CB 0.058 28.618 28.738 -0.297 0.000 0.901 43 Q HN 0.449 nan 8.270 nan 0.000 0.429 44 T N 1.161 115.644 114.554 -0.119 0.000 2.777 44 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 44 T C 1.783 176.488 174.700 0.009 0.000 1.040 44 T CA 0.899 63.011 62.100 0.020 0.000 1.141 44 T CB -0.125 68.774 68.868 0.051 0.000 0.868 44 T HN 0.238 nan 8.240 nan 0.000 0.444 45 L N 0.586 121.787 121.223 -0.036 0.000 2.083 45 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 45 L C 2.655 179.503 176.870 -0.037 0.000 1.083 45 L CA 1.246 56.072 54.840 -0.023 0.000 0.752 45 L CB -0.509 41.531 42.059 -0.031 0.000 0.899 45 L HN 0.325 nan 8.230 nan 0.000 0.433 46 M N -0.588 118.940 119.600 -0.119 0.000 2.117 46 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 46 M C 2.183 178.466 176.300 -0.028 0.000 1.065 46 M CA 1.985 57.202 55.300 -0.138 0.000 1.114 46 M CB -0.154 32.275 32.600 -0.286 0.000 1.361 46 M HN 0.102 nan 8.290 nan 0.000 0.408 47 F N 0.012 119.964 119.950 0.002 0.000 2.325 47 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 47 F C 1.998 177.799 175.800 0.002 0.000 1.090 47 F CA 0.451 58.452 58.000 0.002 0.000 1.392 47 F CB -0.073 38.928 39.000 0.002 0.000 1.053 47 F HN 0.154 nan 8.300 nan 0.000 0.521 48 I N -0.577 120.096 120.570 0.172 0.000 2.333 48 I HA -0.113 4.057 4.170 -0.000 0.000 0.246 48 I C 2.725 178.883 176.117 0.069 0.000 1.106 48 I CA 1.236 62.595 61.300 0.098 0.000 1.411 48 I CB -0.830 37.209 38.000 0.066 0.000 1.082 48 I HN 0.081 nan 8.210 nan 0.000 0.420 49 G N 0.382 109.215 108.800 0.055 0.000 2.403 49 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 49 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 49 G C 1.713 176.639 174.900 0.043 0.000 1.154 49 G CA 0.495 45.617 45.100 0.036 0.000 0.784 49 G HN 0.178 nan 8.290 nan 0.000 0.538 50 V N 2.073 122.025 119.914 0.063 0.000 2.255 50 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 50 V C 0.371 176.499 176.094 0.055 0.000 1.051 50 V CA 2.353 64.692 62.300 0.065 0.000 1.018 50 V CB -1.014 30.869 31.823 0.100 0.000 0.641 50 V HN 0.292 nan 8.190 nan 0.000 0.445 51 P HA -0.106 nan 4.420 nan 0.000 0.217 51 P C 1.926 179.245 177.300 0.031 0.000 1.150 51 P CA 1.336 64.461 63.100 0.041 0.000 0.832 51 P CB -0.053 31.670 31.700 0.038 0.000 0.787 52 L N -0.951 120.291 121.223 0.032 0.000 2.046 52 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 52 L C 2.479 179.361 176.870 0.021 0.000 1.077 52 L CA 1.695 56.549 54.840 0.024 0.000 0.747 52 L CB -1.181 40.892 42.059 0.023 0.000 0.896 52 L HN -0.043 nan 8.230 nan 0.000 0.432 53 A N -0.706 122.128 122.820 0.022 0.000 1.930 53 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 53 A C 2.108 179.703 177.584 0.019 0.000 1.175 53 A CA 1.185 53.233 52.037 0.019 0.000 0.627 53 A CB -0.243 18.768 19.000 0.019 0.000 0.815 53 A HN 0.322 nan 8.150 nan 0.000 0.443 54 E N -0.062 120.151 120.200 0.022 0.000 2.482 54 E HA 0.075 4.425 4.350 -0.000 0.000 0.196 54 E C 2.086 178.697 176.600 0.018 0.000 1.047 54 E CA 0.715 57.127 56.400 0.021 0.000 0.869 54 E CB -0.262 29.452 29.700 0.024 0.000 0.836 54 E HN 0.591 nan 8.360 nan 0.000 0.520 55 A N 0.922 123.752 122.820 0.017 0.000 1.858 55 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 55 A C 2.486 180.078 177.584 0.013 0.000 1.190 55 A CA 1.446 53.491 52.037 0.015 0.000 0.617 55 A CB -0.561 18.447 19.000 0.014 0.000 0.827 55 A HN 0.146 nan 8.150 nan 0.000 0.443 56 V N 0.178 120.099 119.914 0.012 0.000 2.548 56 V HA -0.095 4.025 4.120 -0.000 0.000 0.249 56 V C -0.319 175.782 176.094 0.012 0.000 1.055 56 V CA 1.931 64.237 62.300 0.011 0.000 1.065 56 V CB -1.475 30.354 31.823 0.010 0.000 0.681 56 V HN 0.354 nan 8.190 nan 0.000 0.462 57 P HA -0.124 nan 4.420 nan 0.000 0.215 57 P C 1.869 179.178 177.300 0.016 0.000 1.153 57 P CA 1.561 64.669 63.100 0.014 0.000 0.853 57 P CB -0.013 31.696 31.700 0.015 0.000 0.788 58 I N -1.315 119.265 120.570 0.016 0.000 2.286 58 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 58 I C 2.175 178.302 176.117 0.018 0.000 1.115 58 I CA 1.328 62.638 61.300 0.018 0.000 1.392 58 I CB -0.493 37.517 38.000 0.017 0.000 1.065 58 I HN -0.116 nan 8.210 nan 0.000 0.418 59 I N 0.756 121.336 120.570 0.015 0.000 2.286 59 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 59 I C 2.720 178.846 176.117 0.016 0.000 1.115 59 I CA 1.265 62.574 61.300 0.015 0.000 1.392 59 I CB -0.427 37.581 38.000 0.012 0.000 1.065 59 I HN 0.170 nan 8.210 nan 0.000 0.418 60 A N 0.807 123.636 122.820 0.014 0.000 1.968 60 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 60 A C 2.256 179.850 177.584 0.016 0.000 1.169 60 A CA 1.024 53.069 52.037 0.013 0.000 0.638 60 A CB -0.437 18.570 19.000 0.011 0.000 0.812 60 A HN 0.273 nan 8.150 nan 0.000 0.446 61 I N -0.060 120.522 120.570 0.020 0.000 2.315 61 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 61 I C 2.455 178.593 176.117 0.034 0.000 1.117 61 I CA 1.123 62.439 61.300 0.027 0.000 1.404 61 I CB -1.046 36.971 38.000 0.028 0.000 1.071 61 I HN 0.137 nan 8.210 nan 0.000 0.419 62 V N 1.134 121.067 119.914 0.032 0.000 2.358 62 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 62 V C 2.457 178.573 176.094 0.038 0.000 1.047 62 V CA 1.524 63.847 62.300 0.038 0.000 1.035 62 V CB -0.306 31.535 31.823 0.030 0.000 0.658 62 V HN 0.274 nan 8.190 nan 0.000 0.452 63 I N -0.088 120.497 120.570 0.025 0.000 2.286 63 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 63 I C 2.718 178.842 176.117 0.013 0.000 1.115 63 I CA 1.665 62.975 61.300 0.017 0.000 1.392 63 I CB -0.427 37.578 38.000 0.010 0.000 1.065 63 I HN 0.355 nan 8.210 nan 0.000 0.418 64 S N 1.309 117.017 115.700 0.014 0.000 2.353 64 S HA -0.191 4.279 4.470 -0.000 0.000 0.222 64 S C 2.065 176.666 174.600 0.001 0.000 1.035 64 S CA 1.539 59.741 58.200 0.004 0.000 1.025 64 S CB -0.368 62.840 63.200 0.012 0.000 0.902 64 S HN 0.365 nan 8.310 nan 0.000 0.440 65 L N 0.841 122.092 121.223 0.047 0.000 2.131 65 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 65 L C 2.427 179.373 176.870 0.127 0.000 1.092 65 L CA 0.847 55.758 54.840 0.118 0.000 0.759 65 L CB -0.486 41.690 42.059 0.195 0.000 0.903 65 L HN 0.349 nan 8.230 nan 0.000 0.435 66 L N -0.564 120.704 121.223 0.075 0.000 2.056 66 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 66 L C 2.447 179.326 176.870 0.015 0.000 1.078 66 L CA 1.192 56.069 54.840 0.062 0.000 0.749 66 L CB -0.351 41.731 42.059 0.039 0.000 0.901 66 L HN 0.199 nan 8.230 nan 0.000 0.433 67 I N -0.588 119.968 120.570 -0.024 0.000 2.286 67 I HA -0.308 3.862 4.170 -0.000 0.000 0.248 67 I C 2.467 178.499 176.117 -0.141 0.000 1.115 67 I CA 1.200 62.457 61.300 -0.071 0.000 1.392 67 I CB -0.130 37.828 38.000 -0.069 0.000 1.065 67 I HN 0.283 nan 8.210 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