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 2g38_1_C DATA FIRST_RESID 8 DATA SEQUENCE PEALTVAATE VRRIRDRAIQ SDAQVAPMTT AVRPPAADLV SEKAATFLVE DATA SEQUENCE YARKYRQTIA AAAVVLEEFA HALTTG 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 P HA 0.000 nan 4.420 nan 0.000 0.000 8 P C 0.000 177.286 177.300 -0.023 0.000 0.000 8 P CA 0.000 63.090 63.100 -0.017 0.000 0.000 8 P CB 0.000 31.691 31.700 -0.014 0.000 0.000 9 E N 0.787 120.974 120.200 -0.022 0.000 2.478 9 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 9 E C 1.649 178.231 176.600 -0.030 0.000 1.046 9 E CA 0.980 57.365 56.400 -0.026 0.000 0.870 9 E CB 0.083 29.770 29.700 -0.022 0.000 0.818 9 E HN 0.594 nan 8.360 nan 0.000 0.527 10 A N 1.277 124.081 122.820 -0.026 0.000 1.927 10 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 10 A C 2.277 179.836 177.584 -0.040 0.000 1.185 10 A CA 1.256 53.278 52.037 -0.026 0.000 0.639 10 A CB -0.709 18.280 19.000 -0.018 0.000 0.820 10 A HN 0.253 nan 8.150 nan 0.000 0.451 11 L N -1.069 120.125 121.223 -0.049 0.000 2.083 11 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 11 L C 2.725 179.539 176.870 -0.093 0.000 1.083 11 L CA 1.803 56.598 54.840 -0.075 0.000 0.752 11 L CB -1.106 40.909 42.059 -0.073 0.000 0.899 11 L HN 0.361 nan 8.230 nan 0.000 0.433 12 T N -0.470 114.040 114.554 -0.073 0.000 2.821 12 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 12 T C 2.037 176.699 174.700 -0.063 0.000 1.046 12 T CA 1.015 63.072 62.100 -0.071 0.000 1.139 12 T CB -0.055 68.781 68.868 -0.053 0.000 0.871 12 T HN 0.062 nan 8.240 nan 0.000 0.454 13 V N 1.621 121.505 119.914 -0.051 0.000 2.358 13 V HA -0.114 4.005 4.120 -0.000 0.000 0.246 13 V C 2.859 178.924 176.094 -0.048 0.000 1.047 13 V CA 1.571 63.847 62.300 -0.040 0.000 1.035 13 V CB -1.167 30.639 31.823 -0.028 0.000 0.658 13 V HN 0.500 nan 8.190 nan 0.000 0.452 14 A N 0.319 123.101 122.820 -0.063 0.000 1.858 14 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 14 A C 2.485 179.999 177.584 -0.116 0.000 1.190 14 A CA 2.248 54.238 52.037 -0.079 0.000 0.617 14 A CB -1.027 17.914 19.000 -0.099 0.000 0.827 14 A HN 0.581 nan 8.150 nan 0.000 0.443 15 A N -0.814 121.913 122.820 -0.155 0.000 1.927 15 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 15 A C 2.300 179.832 177.584 -0.088 0.000 1.185 15 A CA 2.668 54.610 52.037 -0.160 0.000 0.639 15 A CB -1.484 17.428 19.000 -0.146 0.000 0.820 15 A HN 0.500 nan 8.150 nan 0.000 0.451 16 T N -0.422 114.095 114.554 -0.062 0.000 2.777 16 T HA -0.123 4.226 4.350 -0.000 0.000 0.266 16 T C 1.767 176.453 174.700 -0.023 0.000 1.040 16 T CA 1.527 63.606 62.100 -0.035 0.000 1.141 16 T CB -0.237 68.614 68.868 -0.028 0.000 0.868 16 T HN 0.664 nan 8.240 nan 0.000 0.444 17 E N 0.391 120.577 120.200 -0.024 0.000 2.072 17 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 17 E C 2.374 178.979 176.600 0.008 0.000 0.985 17 E CA 0.768 57.166 56.400 -0.005 0.000 0.801 17 E CB -0.151 29.549 29.700 0.001 0.000 0.750 17 E HN 0.234 nan 8.360 nan 0.000 0.452 18 V N 1.068 120.982 119.914 -0.000 0.000 2.343 18 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 18 V C 2.203 178.314 176.094 0.029 0.000 1.051 18 V CA 1.776 64.097 62.300 0.034 0.000 1.036 18 V CB -0.438 31.394 31.823 0.015 0.000 0.654 18 V HN 0.180 nan 8.190 nan 0.000 0.451 19 R N -0.377 120.126 120.500 0.004 0.000 2.127 19 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 19 R C 2.520 178.827 176.300 0.011 0.000 1.134 19 R CA 1.695 57.800 56.100 0.008 0.000 0.975 19 R CB -0.367 29.931 30.300 -0.002 0.000 0.865 19 R HN 0.442 nan 8.270 nan 0.000 0.447 20 R N 0.851 121.357 120.500 0.009 0.000 2.090 20 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 20 R C 2.046 178.356 176.300 0.017 0.000 1.110 20 R CA 1.191 57.298 56.100 0.011 0.000 0.973 20 R CB -0.116 30.189 30.300 0.008 0.000 0.869 20 R HN 0.168 nan 8.270 nan 0.000 0.440 21 I N 0.518 121.103 120.570 0.025 0.000 2.286 21 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 21 I C 2.806 178.940 176.117 0.028 0.000 1.115 21 I CA 1.061 62.379 61.300 0.031 0.000 1.392 21 I CB -0.323 37.703 38.000 0.044 0.000 1.065 21 I HN 0.243 nan 8.210 nan 0.000 0.418 22 R N 1.042 121.559 120.500 0.028 0.000 2.073 22 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 22 R C 1.834 178.142 176.300 0.012 0.000 1.134 22 R CA 2.067 58.179 56.100 0.020 0.000 0.952 22 R CB -0.305 30.007 30.300 0.021 0.000 0.850 22 R HN 0.320 nan 8.270 nan 0.000 0.433 23 D N 0.045 120.452 120.400 0.012 0.000 2.104 23 D HA -0.221 4.418 4.640 -0.000 0.000 0.194 23 D C 1.966 178.273 176.300 0.012 0.000 0.994 23 D CA 1.313 55.319 54.000 0.009 0.000 0.830 23 D CB -0.282 40.523 40.800 0.009 0.000 0.959 23 D HN 0.291 nan 8.370 nan 0.000 0.452 24 R N 0.752 121.261 120.500 0.016 0.000 2.092 24 R HA -0.059 4.280 4.340 -0.000 0.000 0.231 24 R C 2.127 178.441 176.300 0.023 0.000 1.119 24 R CA 1.458 57.570 56.100 0.019 0.000 0.970 24 R CB -0.133 30.179 30.300 0.021 0.000 0.864 24 R HN 0.098 nan 8.270 nan 0.000 0.440 25 A N 1.295 124.127 122.820 0.021 0.000 1.898 25 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 25 A C 2.096 179.689 177.584 0.016 0.000 1.181 25 A CA 1.608 53.658 52.037 0.023 0.000 0.620 25 A CB -0.584 18.423 19.000 0.012 0.000 0.819 25 A HN 0.562 nan 8.150 nan 0.000 0.442 26 I N -2.390 118.183 120.570 0.005 0.000 2.617 26 I HA -0.108 4.062 4.170 -0.000 0.000 0.256 26 I C 2.032 178.156 176.117 0.011 0.000 1.167 26 I CA 1.560 62.860 61.300 -0.001 0.000 1.469 26 I CB -0.604 37.390 38.000 -0.010 0.000 1.098 26 I HN 0.305 nan 8.210 nan 0.000 0.436 27 Q N 1.435 121.244 119.800 0.015 0.000 2.020 27 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 27 Q C 2.535 178.551 176.000 0.027 0.000 0.982 27 Q CA 2.486 58.299 55.803 0.018 0.000 0.838 27 Q CB -0.241 28.506 28.738 0.016 0.000 0.899 27 Q HN 0.807 nan 8.270 nan 0.000 0.423 28 S N 0.724 116.445 115.700 0.034 0.000 2.370 28 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 28 S C 1.572 176.210 174.600 0.063 0.000 1.033 28 S CA 1.740 59.968 58.200 0.046 0.000 1.011 28 S CB -0.434 62.798 63.200 0.053 0.000 0.852 28 S HN 0.431 nan 8.310 nan 0.000 0.457 29 D N 2.300 122.744 120.400 0.074 0.000 2.084 29 D HA -0.023 4.617 4.640 -0.000 0.000 0.194 29 D C 2.053 178.393 176.300 0.066 0.000 0.990 29 D CA 1.554 55.614 54.000 0.100 0.000 0.826 29 D CB -0.647 40.192 40.800 0.065 0.000 0.971 29 D HN 0.482 nan 8.370 nan 0.000 0.453 30 A N -0.424 122.419 122.820 0.038 0.000 2.015 30 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 30 A C 2.178 179.778 177.584 0.028 0.000 1.163 30 A CA 1.648 53.701 52.037 0.027 0.000 0.646 30 A CB -0.771 18.238 19.000 0.016 0.000 0.806 30 A HN 0.323 nan 8.150 nan 0.000 0.448 31 Q N 0.064 119.882 119.800 0.030 0.000 2.119 31 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 31 Q C 1.789 177.805 176.000 0.027 0.000 0.972 31 Q CA 2.276 58.094 55.803 0.025 0.000 0.847 31 Q CB -0.340 28.412 28.738 0.024 0.000 0.903 31 Q HN 0.689 nan 8.270 nan 0.000 0.433 32 V N -3.388 116.547 119.914 0.035 0.000 3.644 32 V HA 0.444 4.564 4.120 -0.000 0.000 0.267 32 V C 1.888 178.004 176.094 0.037 0.000 1.277 32 V CA 0.711 63.030 62.300 0.032 0.000 1.096 32 V CB -0.509 31.331 31.823 0.028 0.000 0.828 32 V HN 0.236 nan 8.190 nan 0.000 0.446 33 A N 2.017 124.864 122.820 0.045 0.000 1.884 33 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 33 A C 0.719 178.324 177.584 0.034 0.000 1.197 33 A CA 2.471 54.536 52.037 0.047 0.000 0.637 33 A CB -2.133 16.892 19.000 0.042 0.000 0.827 33 A HN 0.615 nan 8.150 nan 0.000 0.450 34 P HA -0.211 nan 4.420 nan 0.000 0.217 34 P C 1.422 178.734 177.300 0.022 0.000 1.148 34 P CA 1.651 64.764 63.100 0.021 0.000 0.834 34 P CB -0.269 31.442 31.700 0.017 0.000 0.783 35 M N -1.008 118.605 119.600 0.022 0.000 2.191 35 M HA -0.012 4.468 4.480 -0.000 0.000 0.262 35 M C 2.204 178.519 176.300 0.025 0.000 1.083 35 M CA 2.301 57.613 55.300 0.021 0.000 1.154 35 M CB -2.655 29.955 32.600 0.017 0.000 1.344 35 M HN 0.037 nan 8.290 nan 0.000 0.431 36 T N -1.303 113.268 114.554 0.029 0.000 2.867 36 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 36 T C 1.702 176.429 174.700 0.045 0.000 1.057 36 T CA 1.902 64.024 62.100 0.037 0.000 1.136 36 T CB -1.068 67.820 68.868 0.034 0.000 0.874 36 T HN 0.524 nan 8.240 nan 0.000 0.466 37 T N -1.304 113.274 114.554 0.039 0.000 3.081 37 T HA 0.551 4.901 4.350 -0.000 0.000 0.250 37 T C 1.663 176.382 174.700 0.031 0.000 1.100 37 T CA 0.223 62.344 62.100 0.036 0.000 1.038 37 T CB -0.130 68.756 68.868 0.030 0.000 0.962 37 T HN 0.467 nan 8.240 nan 0.000 0.516 38 A N 1.068 123.906 122.820 0.029 0.000 2.460 38 A HA 0.610 4.930 4.320 -0.000 0.000 0.258 38 A C 0.616 178.216 177.584 0.026 0.000 1.300 38 A CA -0.432 51.619 52.037 0.025 0.000 0.913 38 A CB -0.167 18.845 19.000 0.020 0.000 1.031 38 A HN 0.375 nan 8.150 nan 0.000 0.512 39 V N 2.761 122.695 119.914 0.033 0.000 2.493 39 V HA 0.048 4.168 4.120 -0.000 0.000 0.292 39 V C 0.284 176.396 176.094 0.032 0.000 1.016 39 V CA 0.307 62.628 62.300 0.035 0.000 1.097 39 V CB -0.157 31.695 31.823 0.047 0.000 0.947 39 V HN 0.465 nan 8.190 nan 0.000 0.479 40 R N 5.137 125.653 120.500 0.025 0.000 2.540 40 R HA 0.453 4.793 4.340 -0.000 0.000 0.287 40 R C -2.611 173.702 176.300 0.021 0.000 0.980 40 R CA -2.517 53.596 56.100 0.021 0.000 0.966 40 R CB 0.770 31.080 30.300 0.016 0.000 1.106 40 R HN 0.382 nan 8.270 nan 0.000 0.480 41 P HA 0.093 nan 4.420 nan 0.000 0.263 41 P C -1.774 175.532 177.300 0.011 0.000 1.195 41 P CA -0.883 62.227 63.100 0.016 0.000 0.762 41 P CB 0.235 31.944 31.700 0.016 0.000 0.799 42 P HA -0.123 nan 4.420 nan 0.000 0.216 42 P C 0.185 177.488 177.300 0.003 0.000 1.150 42 P CA 1.621 64.724 63.100 0.005 0.000 0.843 42 P CB 0.180 31.880 31.700 0.001 0.000 0.787 43 A N -1.917 120.905 122.820 0.003 0.000 2.504 43 A HA 0.728 5.047 4.320 -0.000 0.000 0.285 43 A C 0.483 178.069 177.584 0.004 0.000 1.261 43 A CA 0.014 52.053 52.037 0.002 0.000 0.741 43 A CB 0.455 19.455 19.000 0.000 0.000 1.327 43 A HN -0.073 nan 8.150 nan 0.000 0.441 44 A N -0.034 122.788 122.820 0.003 0.000 2.275 44 A HA 0.268 4.588 4.320 -0.000 0.000 0.212 44 A C 0.583 178.169 177.584 0.004 0.000 1.201 44 A CA 0.694 52.734 52.037 0.004 0.000 0.843 44 A CB -0.676 18.327 19.000 0.004 0.000 0.873 44 A HN 0.839 nan 8.150 nan 0.000 0.492 45 D N -0.802 119.599 120.400 0.002 0.000 2.371 45 D HA 0.091 4.731 4.640 -0.000 0.000 0.242 45 D C 0.888 177.189 176.300 0.002 0.000 1.218 45 D CA -0.515 53.486 54.000 0.001 0.000 0.945 45 D CB 0.890 41.689 40.800 -0.002 0.000 1.137 45 D HN -0.033 nan 8.370 nan 0.000 0.464 46 L N 1.405 122.628 121.223 0.001 0.000 2.093 46 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 46 L C 2.442 179.313 176.870 0.001 0.000 1.085 46 L CA 1.073 55.915 54.840 0.003 0.000 0.755 46 L CB -0.257 41.803 42.059 0.003 0.000 0.904 46 L HN 0.425 nan 8.230 nan 0.000 0.435 47 V N -1.691 118.220 119.914 -0.005 0.000 2.295 47 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 47 V C 2.527 178.615 176.094 -0.009 0.000 1.049 47 V CA 1.828 64.121 62.300 -0.012 0.000 1.024 47 V CB -0.707 31.105 31.823 -0.019 0.000 0.648 47 V HN 0.414 nan 8.190 nan 0.000 0.447 48 S N -0.417 115.280 115.700 -0.004 0.000 2.353 48 S HA -0.257 4.213 4.470 -0.000 0.000 0.222 48 S C 1.964 176.570 174.600 0.010 0.000 1.035 48 S CA 1.937 60.137 58.200 0.000 0.000 1.025 48 S CB -0.317 62.884 63.200 0.002 0.000 0.902 48 S HN 0.702 nan 8.310 nan 0.000 0.440 49 E N 0.779 120.987 120.200 0.013 0.000 2.077 49 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 49 E C 2.177 178.797 176.600 0.034 0.000 0.989 49 E CA 0.976 57.390 56.400 0.022 0.000 0.800 49 E CB -0.109 29.602 29.700 0.019 0.000 0.746 49 E HN 0.422 nan 8.360 nan 0.000 0.452 50 K N 0.435 120.853 120.400 0.031 0.000 2.097 50 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 50 K C 2.164 178.803 176.600 0.066 0.000 1.050 50 K CA 0.983 57.299 56.287 0.047 0.000 0.938 50 K CB -0.076 32.440 32.500 0.028 0.000 0.718 50 K HN 0.044 nan 8.250 nan 0.000 0.442 51 A N 1.506 124.343 122.820 0.028 0.000 1.898 51 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 51 A C 2.367 180.002 177.584 0.083 0.000 1.181 51 A CA 1.741 53.791 52.037 0.020 0.000 0.620 51 A CB -0.623 18.362 19.000 -0.025 0.000 0.819 51 A HN 0.316 nan 8.150 nan 0.000 0.442 52 A N -0.955 121.904 122.820 0.065 0.000 1.898 52 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 52 A C 2.299 179.939 177.584 0.094 0.000 1.181 52 A CA 2.248 54.327 52.037 0.071 0.000 0.620 52 A CB -1.218 17.809 19.000 0.045 0.000 0.819 52 A HN 0.427 nan 8.150 nan 0.000 0.442 53 T N -0.753 113.859 114.554 0.096 0.000 2.674 53 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 53 T C 1.624 176.399 174.700 0.125 0.000 1.039 53 T CA 1.546 63.702 62.100 0.092 0.000 1.150 53 T CB -0.457 68.459 68.868 0.080 0.000 0.864 53 T HN 0.476 nan 8.240 nan 0.000 0.427 54 F N 1.783 121.742 119.950 0.015 0.000 2.065 54 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 54 F C 2.030 177.860 175.800 0.049 0.000 1.112 54 F CA 1.357 59.368 58.000 0.018 0.000 1.212 54 F CB -0.460 38.525 39.000 -0.025 0.000 0.975 54 F HN 0.035 nan 8.300 nan 0.000 0.476 55 L N -0.484 120.936 121.223 0.329 0.000 2.043 55 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 55 L C 2.345 179.296 176.870 0.135 0.000 1.075 55 L CA 1.210 56.193 54.840 0.238 0.000 0.752 55 L CB -0.914 41.252 42.059 0.179 0.000 0.891 55 L HN 0.093 nan 8.230 nan 0.000 0.432 56 V N -0.453 119.512 119.914 0.086 0.000 2.427 56 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 56 V C 2.500 178.608 176.094 0.024 0.000 1.051 56 V CA 1.561 63.892 62.300 0.052 0.000 1.048 56 V CB -0.430 31.417 31.823 0.041 0.000 0.666 56 V HN 0.450 nan 8.190 nan 0.000 0.456 57 E N -0.851 119.338 120.200 -0.018 0.000 2.072 57 E HA -0.186 4.164 4.350 -0.000 0.000 0.190 57 E C 2.062 178.626 176.600 -0.060 0.000 0.982 57 E CA 1.119 57.481 56.400 -0.062 0.000 0.803 57 E CB -0.508 29.120 29.700 -0.119 0.000 0.755 57 E HN 0.676 nan 8.360 nan 0.000 0.453 58 Y N 1.862 122.003 120.300 -0.265 0.000 2.128 58 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 58 Y C 2.396 178.275 175.900 -0.035 0.000 1.154 58 Y CA 1.524 59.500 58.100 -0.207 0.000 1.149 58 Y CB -0.525 37.810 38.460 -0.210 0.000 0.976 58 Y HN 0.041 nan 8.280 nan 0.000 0.505 59 A N 0.098 122.967 122.820 0.081 0.000 1.902 59 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 59 A C 2.333 179.953 177.584 0.060 0.000 1.181 59 A CA 1.862 53.939 52.037 0.067 0.000 0.623 59 A CB -0.620 18.426 19.000 0.076 0.000 0.818 59 A HN 0.499 nan 8.150 nan 0.000 0.443 60 R N -0.252 120.258 120.500 0.018 0.000 2.081 60 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 60 R C 2.185 178.465 176.300 -0.034 0.000 1.131 60 R CA 1.695 57.793 56.100 -0.003 0.000 0.960 60 R CB -0.265 30.027 30.300 -0.013 0.000 0.856 60 R HN 0.502 nan 8.270 nan 0.000 0.436 61 K N -0.480 119.882 120.400 -0.064 0.000 2.147 61 K HA -0.195 4.125 4.320 -0.000 0.000 0.205 61 K C 1.931 178.464 176.600 -0.112 0.000 1.049 61 K CA 1.247 57.475 56.287 -0.098 0.000 0.936 61 K CB -0.201 32.222 32.500 -0.128 0.000 0.722 61 K HN 0.217 nan 8.250 nan 0.000 0.446 62 Y N 2.045 122.214 120.300 -0.219 0.000 2.242 62 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 62 Y C 2.023 177.856 175.900 -0.110 0.000 1.137 62 Y CA 1.317 59.302 58.100 -0.193 0.000 1.181 62 Y CB 0.049 38.386 38.460 -0.205 0.000 0.989 62 Y HN -0.097 nan 8.280 nan 0.000 0.527 63 R N -0.027 120.389 120.500 -0.139 0.000 2.096 63 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 63 R C 2.197 178.378 176.300 -0.199 0.000 1.127 63 R CA 1.817 57.814 56.100 -0.171 0.000 0.968 63 R CB -0.346 29.934 30.300 -0.034 0.000 0.861 63 R HN 0.549 nan 8.270 nan 0.000 0.440 64 Q N -0.499 119.206 119.800 -0.157 0.000 2.123 64 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 64 Q C 1.936 177.839 176.000 -0.162 0.000 0.966 64 Q CA 1.501 57.225 55.803 -0.130 0.000 0.845 64 Q CB 0.047 28.730 28.738 -0.092 0.000 0.907 64 Q HN 0.287 nan 8.270 nan 0.000 0.439 65 T N 1.667 116.091 114.554 -0.217 0.000 2.746 65 T HA -0.136 4.213 4.350 -0.000 0.000 0.267 65 T C 1.796 176.343 174.700 -0.254 0.000 1.039 65 T CA 0.951 62.920 62.100 -0.219 0.000 1.142 65 T CB -0.140 68.585 68.868 -0.238 0.000 0.866 65 T HN 0.285 nan 8.240 nan 0.000 0.444 66 I N 0.721 121.056 120.570 -0.393 0.000 2.439 66 I HA -0.065 4.105 4.170 -0.000 0.000 0.251 66 I C 2.547 178.555 176.117 -0.181 0.000 1.139 66 I CA 0.879 61.984 61.300 -0.325 0.000 1.438 66 I CB -0.299 37.429 38.000 -0.453 0.000 1.085 66 I HN 0.208 nan 8.210 nan 0.000 0.427 67 A N 0.778 123.501 122.820 -0.162 0.000 1.933 67 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 67 A C 2.442 179.978 177.584 -0.080 0.000 1.175 67 A CA 1.639 53.617 52.037 -0.100 0.000 0.628 67 A CB -0.862 18.087 19.000 -0.086 0.000 0.814 67 A HN 0.557 nan 8.150 nan 0.000 0.444 68 A N -0.165 122.601 122.820 -0.090 0.000 1.898 68 A HA 0.227 4.546 4.320 -0.000 0.000 0.216 68 A C 2.467 180.016 177.584 -0.057 0.000 1.181 68 A CA 1.803 53.800 52.037 -0.067 0.000 0.620 68 A CB -0.945 18.013 19.000 -0.069 0.000 0.819 68 A HN 1.046 nan 8.150 nan 0.000 0.442 69 A N -0.215 122.561 122.820 -0.072 0.000 2.019 69 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 69 A C 2.390 179.957 177.584 -0.029 0.000 1.164 69 A CA 1.865 53.871 52.037 -0.052 0.000 0.644 69 A CB -0.762 18.198 19.000 -0.065 0.000 0.805 69 A HN 0.965 nan 8.150 nan 0.000 0.449 70 A N -0.573 122.225 122.820 -0.036 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