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 2hzv_1_G DATA FIRST_RESID 2 DATA SEQUENCE QRVTITLDDD LLETLDSLSQ RRGYNNRSEA IRDILRSALA QEATQQHGTQ DATA SEQUENCE GFAVLSYVYE HEKRDLASRI VSTQHHHHDL SVATLHVHIN HDDCLEIAVL DATA SEQUENCE KGDXGDVQHF ADDVIAQRGV RHGHLQCLPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 2 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 2 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 3 R N 0.808 121.307 120.500 -0.002 0.000 2.574 3 R HA 0.775 5.096 4.340 -0.031 0.000 0.288 3 R C -1.007 175.291 176.300 -0.004 0.000 1.004 3 R CA -0.506 55.593 56.100 -0.003 0.000 0.895 3 R CB 1.527 31.826 30.300 -0.003 0.000 1.191 3 R HN 0.479 nan 8.270 nan 0.000 0.444 4 V N -0.270 119.641 119.914 -0.005 0.000 3.078 4 V HA 0.728 4.829 4.120 -0.031 0.000 0.311 4 V C -0.905 175.185 176.094 -0.007 0.000 1.138 4 V CA -0.560 61.736 62.300 -0.005 0.000 1.007 4 V CB 2.282 34.102 31.823 -0.006 0.000 1.045 4 V HN 0.716 nan 8.190 nan 0.000 0.432 5 T N 4.712 119.262 114.554 -0.006 0.000 2.829 5 T HA 0.793 5.125 4.350 -0.031 0.000 0.280 5 T C -0.269 174.427 174.700 -0.008 0.000 0.999 5 T CA -0.169 61.926 62.100 -0.007 0.000 0.983 5 T CB 1.167 70.032 68.868 -0.006 0.000 0.968 5 T HN 1.085 nan 8.240 nan 0.000 0.446 6 I N -0.200 120.364 120.570 -0.009 0.000 3.145 6 I HA 0.881 5.032 4.170 -0.031 0.000 0.313 6 I C -0.653 175.458 176.117 -0.010 0.000 1.122 6 I CA -1.126 60.168 61.300 -0.009 0.000 0.987 6 I CB 2.697 40.691 38.000 -0.011 0.000 1.236 6 I HN 0.608 nan 8.210 nan 0.000 0.453 7 T N 2.322 116.870 114.554 -0.009 0.000 2.812 7 T HA 0.758 5.089 4.350 -0.031 0.000 0.282 7 T C -0.757 173.937 174.700 -0.009 0.000 0.990 7 T CA -0.640 61.455 62.100 -0.009 0.000 0.960 7 T CB 1.367 70.231 68.868 -0.007 0.000 0.948 7 T HN 0.683 nan 8.240 nan 0.000 0.438 8 L N -0.008 121.209 121.223 -0.010 0.000 2.388 8 L HA 0.674 4.996 4.340 -0.031 0.000 0.264 8 L C -0.247 176.618 176.870 -0.010 0.000 0.998 8 L CA -1.180 53.653 54.840 -0.011 0.000 0.817 8 L CB 1.106 43.156 42.059 -0.014 0.000 1.338 8 L HN 0.709 nan 8.230 nan 0.000 0.414 9 D N 0.046 120.441 120.400 -0.009 0.000 2.493 9 D HA -0.069 4.553 4.640 -0.031 0.000 0.240 9 D C 0.024 176.320 176.300 -0.008 0.000 1.142 9 D CA -0.072 53.923 54.000 -0.007 0.000 0.872 9 D CB 1.093 41.889 40.800 -0.006 0.000 1.173 9 D HN 0.692 nan 8.370 nan 0.000 0.467 10 D N 1.794 122.190 120.400 -0.007 0.000 2.218 10 D HA -0.251 4.370 4.640 -0.031 0.000 0.194 10 D C 1.209 177.505 176.300 -0.007 0.000 1.007 10 D CA 1.485 55.481 54.000 -0.007 0.000 0.879 10 D CB 0.065 40.862 40.800 -0.005 0.000 0.918 10 D HN 0.555 nan 8.370 nan 0.000 0.449 11 D N 1.098 121.494 120.400 -0.007 0.000 2.081 11 D HA -0.120 4.502 4.640 -0.031 0.000 0.194 11 D C 2.331 178.627 176.300 -0.008 0.000 0.986 11 D CA 0.476 54.473 54.000 -0.006 0.000 0.837 11 D CB -0.549 40.248 40.800 -0.005 0.000 0.985 11 D HN 0.151 nan 8.370 nan 0.000 0.448 12 L N 0.378 121.595 121.223 -0.009 0.000 1.978 12 L HA -0.211 4.111 4.340 -0.031 0.000 0.218 12 L C 2.817 179.677 176.870 -0.015 0.000 1.075 12 L CA 1.564 56.397 54.840 -0.012 0.000 0.767 12 L CB -0.566 41.486 42.059 -0.013 0.000 0.890 12 L HN 0.223 nan 8.230 nan 0.000 0.434 13 L N 0.266 121.480 121.223 -0.016 0.000 2.064 13 L HA -0.317 4.004 4.340 -0.031 0.000 0.216 13 L C 2.741 179.601 176.870 -0.017 0.000 1.077 13 L CA 2.520 57.348 54.840 -0.019 0.000 0.766 13 L CB -0.657 41.392 42.059 -0.016 0.000 0.890 13 L HN 0.491 nan 8.230 nan 0.000 0.435 14 E N -0.971 119.221 120.200 -0.013 0.000 2.110 14 E HA -0.228 4.104 4.350 -0.031 0.000 0.193 14 E C 1.951 178.545 176.600 -0.011 0.000 0.988 14 E CA 1.992 58.386 56.400 -0.010 0.000 0.804 14 E CB -1.592 28.104 29.700 -0.007 0.000 0.745 14 E HN 0.720 nan 8.360 nan 0.000 0.458 15 T N 0.487 115.034 114.554 -0.012 0.000 2.788 15 T HA -0.072 4.260 4.350 -0.031 0.000 0.268 15 T C 2.042 176.732 174.700 -0.017 0.000 1.044 15 T CA 1.291 63.384 62.100 -0.011 0.000 1.139 15 T CB -0.282 68.580 68.868 -0.011 0.000 0.867 15 T HN 0.317 nan 8.240 nan 0.000 0.454 16 L N 1.611 122.819 121.223 -0.026 0.000 2.005 16 L HA -0.012 4.309 4.340 -0.031 0.000 0.207 16 L C 1.761 178.606 176.870 -0.042 0.000 1.072 16 L CA 1.917 56.731 54.840 -0.043 0.000 0.744 16 L CB -0.744 41.284 42.059 -0.051 0.000 0.895 16 L HN 0.014 nan 8.230 nan 0.000 0.433 17 D N -0.814 119.568 120.400 -0.030 0.000 2.221 17 D HA -0.174 4.448 4.640 -0.031 0.000 0.204 17 D C 2.448 178.743 176.300 -0.008 0.000 0.982 17 D CA 1.305 55.292 54.000 -0.022 0.000 0.857 17 D CB -0.095 40.696 40.800 -0.015 0.000 0.934 17 D HN 0.597 nan 8.370 nan 0.000 0.475 18 S N 0.011 115.707 115.700 -0.005 0.000 2.356 18 S HA -0.186 4.265 4.470 -0.031 0.000 0.223 18 S C 1.984 176.593 174.600 0.015 0.000 1.032 18 S CA 0.646 58.849 58.200 0.005 0.000 1.005 18 S CB -0.677 62.526 63.200 0.004 0.000 0.867 18 S HN 0.220 nan 8.310 nan 0.000 0.449 19 L N 2.036 123.263 121.223 0.008 0.000 2.012 19 L HA -0.070 4.252 4.340 -0.031 0.000 0.210 19 L C 2.809 179.714 176.870 0.058 0.000 1.073 19 L CA 2.179 57.035 54.840 0.027 0.000 0.748 19 L CB -1.293 40.761 42.059 -0.008 0.000 0.891 19 L HN 0.524 nan 8.230 nan 0.000 0.431 20 S N -1.176 114.527 115.700 0.005 0.000 2.377 20 S HA -0.342 4.109 4.470 -0.031 0.000 0.224 20 S C 1.929 176.598 174.600 0.115 0.000 1.042 20 S CA 2.171 60.394 58.200 0.039 0.000 1.086 20 S CB -0.262 62.931 63.200 -0.012 0.000 0.995 20 S HN 0.654 nan 8.310 nan 0.000 0.428 21 Q N 0.576 120.414 119.800 0.064 0.000 2.020 21 Q HA 0.114 4.435 4.340 -0.031 0.000 0.198 21 Q C 2.396 178.431 176.000 0.058 0.000 0.974 21 Q CA 1.455 57.293 55.803 0.057 0.000 0.829 21 Q CB -0.450 28.308 28.738 0.032 0.000 0.894 21 Q HN 0.597 nan 8.270 nan 0.000 0.433 22 R N 0.638 121.167 120.500 0.049 0.000 2.113 22 R HA -0.119 4.203 4.340 -0.031 0.000 0.244 22 R C 0.441 176.771 176.300 0.050 0.000 1.142 22 R CA 1.379 57.504 56.100 0.041 0.000 0.953 22 R CB 0.147 30.468 30.300 0.035 0.000 0.860 22 R HN 0.025 nan 8.270 nan 0.000 0.438 23 R N -0.136 120.417 120.500 0.089 0.000 3.463 23 R HA 0.173 4.495 4.340 -0.031 0.000 0.303 23 R C 0.193 176.531 176.300 0.064 0.000 1.370 23 R CA 0.450 56.600 56.100 0.082 0.000 1.524 23 R CB 1.197 31.563 30.300 0.111 0.000 1.389 23 R HN 0.620 nan 8.270 nan 0.000 0.640 24 G N 1.254 110.069 108.800 0.024 0.000 4.315 24 G HA2 -0.364 3.577 3.960 -0.031 0.000 0.280 24 G HA3 -0.364 3.577 3.960 -0.031 0.000 0.280 24 G C -0.397 174.528 174.900 0.041 0.000 1.649 24 G CA -0.104 44.965 45.100 -0.053 0.000 1.108 24 G HN 0.469 nan 8.290 nan 0.000 0.667 25 Y N 2.959 123.255 120.300 -0.005 0.000 2.839 25 Y HA 0.223 4.754 4.550 -0.031 0.000 0.381 25 Y C 1.173 177.070 175.900 -0.004 0.000 1.362 25 Y CA -0.121 57.976 58.100 -0.005 0.000 1.750 25 Y CB -0.630 37.828 38.460 -0.005 0.000 1.227 25 Y HN 0.263 nan 8.280 nan 0.000 0.504 26 N N 3.627 122.410 118.700 0.139 0.000 2.623 26 N HA -0.046 4.675 4.740 -0.031 0.000 0.263 26 N C -0.490 175.062 175.510 0.071 0.000 1.218 26 N CA 0.082 53.183 53.050 0.085 0.000 0.949 26 N CB -0.232 38.284 38.487 0.049 0.000 1.270 26 N HN 0.587 nan 8.380 nan 0.000 0.507 27 N N 0.616 119.372 118.700 0.094 0.000 2.500 27 N HA 0.134 4.855 4.740 -0.031 0.000 0.291 27 N C 0.662 176.171 175.510 -0.001 0.000 1.092 27 N CA -0.365 52.717 53.050 0.053 0.000 0.890 27 N CB 1.639 40.173 38.487 0.077 0.000 1.466 27 N HN 0.028 nan 8.380 nan 0.000 0.507 28 R N 2.166 122.650 120.500 -0.026 0.000 2.062 28 R HA -0.051 4.271 4.340 -0.031 0.000 0.231 28 R C 1.220 177.469 176.300 -0.085 0.000 1.136 28 R CA 1.761 57.821 56.100 -0.067 0.000 0.948 28 R CB -0.084 30.189 30.300 -0.045 0.000 0.845 28 R HN 0.551 nan 8.270 nan 0.000 0.430 29 S N 0.876 116.548 115.700 -0.046 0.000 2.380 29 S HA -0.213 4.238 4.470 -0.031 0.000 0.229 29 S C 1.702 176.272 174.600 -0.051 0.000 1.050 29 S CA 1.638 59.815 58.200 -0.039 0.000 1.100 29 S CB -0.348 62.844 63.200 -0.013 0.000 0.984 29 S HN 0.401 nan 8.310 nan 0.000 0.434 30 E N 0.972 121.158 120.200 -0.024 0.000 2.012 30 E HA -0.171 4.160 4.350 -0.031 0.000 0.197 30 E C 2.471 178.973 176.600 -0.164 0.000 1.007 30 E CA 1.206 57.612 56.400 0.010 0.000 0.816 30 E CB -0.664 29.144 29.700 0.180 0.000 0.762 30 E HN 0.419 nan 8.360 nan 0.000 0.451 31 A N 1.560 124.083 122.820 -0.495 0.000 1.923 31 A HA -0.282 4.019 4.320 -0.031 0.000 0.222 31 A C 2.360 179.703 177.584 -0.403 0.000 1.258 31 A CA 2.264 53.740 52.037 -0.934 0.000 0.670 31 A CB -1.092 17.464 19.000 -0.739 0.000 0.834 31 A HN 0.291 nan 8.150 nan 0.000 0.470 32 I N -1.051 119.383 120.570 -0.228 0.000 2.099 32 I HA -0.325 3.826 4.170 -0.031 0.000 0.239 32 I C 2.819 178.887 176.117 -0.081 0.000 1.066 32 I CA 1.843 63.067 61.300 -0.126 0.000 1.324 32 I CB -0.510 37.440 38.000 -0.084 0.000 1.037 32 I HN 0.372 nan 8.210 nan 0.000 0.401 33 R N 0.659 121.125 120.500 -0.057 0.000 2.136 33 R HA -0.259 4.063 4.340 -0.031 0.000 0.242 33 R C 1.965 178.264 176.300 -0.001 0.000 1.131 33 R CA 2.279 58.368 56.100 -0.018 0.000 0.937 33 R CB -1.016 29.285 30.300 0.001 0.000 0.863 33 R HN 0.361 nan 8.270 nan 0.000 0.435 34 D N 0.535 120.945 120.400 0.017 0.000 2.149 34 D HA -0.141 4.480 4.640 -0.031 0.000 0.194 34 D C 1.891 178.210 176.300 0.032 0.000 1.001 34 D CA 1.180 55.219 54.000 0.065 0.000 0.849 34 D CB -0.187 40.729 40.800 0.192 0.000 0.939 34 D HN 0.278 nan 8.370 nan 0.000 0.449 35 I N -0.326 120.236 120.570 -0.013 0.000 2.546 35 I HA -0.170 3.981 4.170 -0.031 0.000 0.255 35 I C 1.899 178.013 176.117 -0.005 0.000 1.163 35 I CA 0.183 61.476 61.300 -0.011 0.000 1.457 35 I CB 0.037 38.013 38.000 -0.041 0.000 1.092 35 I HN 0.036 nan 8.210 nan 0.000 0.434 36 L N 0.764 121.982 121.223 -0.009 0.000 2.095 36 L HA -0.033 4.289 4.340 -0.031 0.000 0.204 36 L C 2.539 179.413 176.870 0.006 0.000 1.080 36 L CA 1.650 56.487 54.840 -0.004 0.000 0.759 36 L CB -0.649 41.405 42.059 -0.009 0.000 0.914 36 L HN 0.089 nan 8.230 nan 0.000 0.439 37 R N -1.512 118.995 120.500 0.012 0.000 2.189 37 R HA -0.023 4.298 4.340 -0.031 0.000 0.218 37 R C 2.168 178.481 176.300 0.022 0.000 1.074 37 R CA 1.048 57.158 56.100 0.017 0.000 0.991 37 R CB -0.226 30.087 30.300 0.022 0.000 0.883 37 R HN 0.319 nan 8.270 nan 0.000 0.457 38 S N 1.222 116.936 115.700 0.024 0.000 2.355 38 S HA -0.114 4.338 4.470 -0.031 0.000 0.222 38 S C 2.158 176.772 174.600 0.023 0.000 1.031 38 S CA 1.146 59.364 58.200 0.028 0.000 0.993 38 S CB -0.180 63.038 63.200 0.031 0.000 0.859 38 S HN 0.448 nan 8.310 nan 0.000 0.453 39 A N 2.233 125.063 122.820 0.016 0.000 1.849 39 A HA -0.104 4.198 4.320 -0.031 0.000 0.217 39 A C 2.166 179.758 177.584 0.014 0.000 1.202 39 A CA 1.555 53.600 52.037 0.013 0.000 0.629 39 A CB -1.075 17.930 19.000 0.007 0.000 0.834 39 A HN 0.434 nan 8.150 nan 0.000 0.447 40 L N -0.866 120.364 121.223 0.012 0.000 1.989 40 L HA -0.231 4.091 4.340 -0.031 0.000 0.211 40 L C 3.094 179.974 176.870 0.015 0.000 1.071 40 L CA 1.314 56.162 54.840 0.012 0.000 0.749 40 L CB -0.979 41.086 42.059 0.011 0.000 0.890 40 L HN 0.457 nan 8.230 nan 0.000 0.431 41 A N -0.487 122.344 122.820 0.018 0.000 2.054 41 A HA -0.324 3.977 4.320 -0.031 0.000 0.223 41 A C 2.233 179.830 177.584 0.022 0.000 1.169 41 A CA 2.152 54.202 52.037 0.021 0.000 0.655 41 A CB -0.589 18.427 19.000 0.025 0.000 0.812 41 A HN 0.544 nan 8.150 nan 0.000 0.462 42 Q N -1.374 118.439 119.800 0.022 0.000 2.016 42 Q HA -0.165 4.157 4.340 -0.031 0.000 0.200 42 Q C 2.089 178.100 176.000 0.017 0.000 0.978 42 Q CA 1.595 57.411 55.803 0.022 0.000 0.833 42 Q CB -0.117 28.634 28.738 0.023 0.000 0.895 42 Q HN 0.832 nan 8.270 nan 0.000 0.427 43 E N -0.514 119.695 120.200 0.015 0.000 2.409 43 E HA -0.125 4.206 4.350 -0.031 0.000 0.198 43 E C 1.385 177.993 176.600 0.013 0.000 1.024 43 E CA 0.682 57.090 56.400 0.013 0.000 0.861 43 E CB 0.099 29.806 29.700 0.011 0.000 0.788 43 E HN 0.375 nan 8.360 nan 0.000 0.521 44 A N -0.243 122.586 122.820 0.014 0.000 1.878 44 A HA -0.054 4.248 4.320 -0.031 0.000 0.213 44 A C 2.304 179.897 177.584 0.014 0.000 1.192 44 A CA 1.421 53.467 52.037 0.014 0.000 0.619 44 A CB -0.644 18.366 19.000 0.016 0.000 0.837 44 A HN 0.279 nan 8.150 nan 0.000 0.446 45 T N -0.130 114.434 114.554 0.016 0.000 2.614 45 T HA -0.168 4.163 4.350 -0.031 0.000 0.263 45 T C 1.474 176.182 174.700 0.013 0.000 1.055 45 T CA 1.592 63.701 62.100 0.014 0.000 1.162 45 T CB -0.298 68.579 68.868 0.014 0.000 0.863 45 T HN 0.554 nan 8.240 nan 0.000 0.414 46 Q N 2.131 121.939 119.800 0.012 0.000 3.141 46 Q HA 0.143 4.465 4.340 -0.031 0.000 0.304 46 Q C -0.159 175.848 176.000 0.012 0.000 1.305 46 Q CA -0.101 55.709 55.803 0.011 0.000 0.929 46 Q CB -0.218 28.526 28.738 0.010 0.000 1.701 46 Q HN 0.407 nan 8.270 nan 0.000 0.483 47 Q N -1.106 118.702 119.800 0.012 0.000 2.482 47 Q HA 0.252 4.574 4.340 -0.031 0.000 0.286 47 Q C -1.093 174.914 176.000 0.012 0.000 1.007 47 Q CA -0.459 55.351 55.803 0.012 0.000 0.801 47 Q CB 1.129 29.873 28.738 0.010 0.000 1.455 47 Q HN 0.707 nan 8.270 nan 0.000 0.398 48 H N -0.100 118.977 119.070 0.012 0.000 3.173 48 H HA 0.163 4.701 4.556 -0.031 0.000 0.311 48 H C 1.288 176.621 175.328 0.007 0.000 0.972 48 H CA 1.166 57.221 56.048 0.011 0.000 1.384 48 H CB -0.450 29.317 29.762 0.009 0.000 1.349 48 H HN 1.218 nan 8.280 nan 0.000 0.582 49 G N 2.830 111.633 108.800 0.007 0.000 2.352 49 G HA2 -0.259 3.682 3.960 -0.031 0.000 0.295 49 G HA3 -0.259 3.682 3.960 -0.031 0.000 0.295 49 G C 0.706 175.604 174.900 -0.004 0.000 0.991 49 G CA 1.110 46.210 45.100 -0.000 0.000 0.796 49 G HN 1.237 nan 8.290 nan 0.000 0.511 50 T N 0.642 115.196 114.554 0.000 0.000 2.870 50 T HA 0.456 4.788 4.350 -0.031 0.000 0.300 50 T C 0.478 175.172 174.700 -0.009 0.000 0.989 50 T CA 0.318 62.418 62.100 -0.000 0.000 1.139 50 T CB 1.290 70.162 68.868 0.007 0.000 0.920 50 T HN 0.526 nan 8.240 nan 0.000 0.537 51 Q N 0.695 120.487 119.800 -0.014 0.000 2.495 51 Q HA 0.769 5.090 4.340 -0.031 0.000 0.283 51 Q C 0.329 176.318 176.000 -0.017 0.000 1.097 51 Q CA -1.128 54.653 55.803 -0.036 0.000 0.836 51 Q CB 2.567 31.272 28.738 -0.056 0.000 1.426 51 Q HN 0.901 nan 8.270 nan 0.000 0.459 52 G N -0.293 108.472 108.800 -0.058 0.000 2.403 52 G HA2 0.135 4.076 3.960 -0.031 0.000 0.223 52 G HA3 0.135 4.076 3.960 -0.031 0.000 0.223 52 G C -1.792 173.053 174.900 -0.093 0.000 1.287 52 G CA -0.921 44.194 45.100 0.025 0.000 0.982 52 G HN 0.381 nan 8.290 nan 0.000 0.471 53 F N 0.833 120.754 119.950 -0.048 0.000 2.518 53 F HA 0.847 5.357 4.527 -0.028 0.000 0.338 53 F C 0.766 176.535 175.800 -0.052 0.000 1.065 53 F CA 0.032 57.998 58.000 -0.057 0.000 1.012 53 F CB 2.365 41.336 39.000 -0.049 0.000 1.297 53 F HN 0.977 nan 8.300 nan 0.000 0.489 54 A N 0.207 123.122 122.820 0.158 0.000 2.577 54 A HA 0.646 4.948 4.320 -0.031 0.000 0.297 54 A C -2.078 175.535 177.584 0.048 0.000 1.060 54 A CA -0.602 51.473 52.037 0.063 0.000 0.697 54 A CB 1.240 20.243 19.000 0.005 0.000 1.281 54 A HN 0.431 nan 8.150 nan 0.000 0.402 55 V N 2.562 122.490 119.914 0.024 0.000 2.293 55 V HA 0.393 4.494 4.120 -0.031 0.000 0.275 55 V C -0.577 175.513 176.094 -0.007 0.000 1.021 55 V CA -0.263 62.046 62.300 0.014 0.000 0.815 55 V CB 0.920 32.755 31.823 0.020 0.000 1.025 55 V HN 0.777 nan 8.190 nan 0.000 0.448 56 L N 6.519 127.747 121.223 0.009 0.000 2.270 56 L HA 0.588 4.909 4.340 -0.031 0.000 0.286 56 L C 0.509 177.338 176.870 -0.068 0.000 1.059 56 L CA 0.434 55.292 54.840 0.030 0.000 0.839 56 L CB 1.074 43.229 42.059 0.161 0.000 1.221 56 L HN 0.690 nan 8.230 nan 0.000 0.431 57 S N 4.427 120.108 115.700 -0.031 0.000 2.475 57 S HA 0.845 5.297 4.470 -0.031 0.000 0.298 57 S C -0.746 173.851 174.600 -0.005 0.000 1.119 57 S CA -0.485 57.641 58.200 -0.124 0.000 1.085 57 S CB 1.351 64.554 63.200 0.004 0.000 1.028 57 S HN 0.616 nan 8.310 nan 0.000 0.489 58 Y N -0.819 119.540 120.300 0.098 0.000 2.670 58 Y HA 0.813 5.346 4.550 -0.028 0.000 0.334 58 Y C -1.468 174.517 175.900 0.142 0.000 1.185 58 Y CA -1.597 56.569 58.100 0.109 0.000 1.053 58 Y CB 0.353 38.844 38.460 0.053 0.000 1.298 58 Y HN 0.511 nan 8.280 nan 0.000 0.459 59 V N 1.801 121.984 119.914 0.447 0.000 3.001 59 V HA 0.809 4.910 4.120 -0.031 0.000 0.314 59 V C -1.378 174.979 176.094 0.437 0.000 1.099 59 V CA -0.806 61.723 62.300 0.381 0.000 0.989 59 V CB 1.860 33.849 31.823 0.277 0.000 1.040 59 V HN 1.105 nan 8.190 nan 0.000 0.434 60 Y N -0.904 119.450 120.300 0.090 0.000 2.661 60 Y HA 0.670 5.204 4.550 -0.026 0.000 0.339 60 Y C -0.774 175.161 175.900 0.057 0.000 1.186 60 Y CA -0.829 57.298 58.100 0.045 0.000 1.137 60 Y CB 0.324 38.798 38.460 0.024 0.000 1.354 60 Y HN 0.739 nan 8.280 nan 0.000 0.469 61 E N -0.779 119.346 120.200 -0.124 0.000 2.266 61 E HA 0.506 4.838 4.350 -0.031 0.000 0.277 61 E C 0.220 176.688 176.600 -0.221 0.000 1.018 61 E CA -0.145 56.141 56.400 -0.191 0.000 0.840 61 E CB 0.152 29.821 29.700 -0.051 0.000 1.082 61 E HN 1.670 nan 8.360 nan 0.000 0.395 62 H N -0.301 118.639 119.070 -0.217 0.000 2.547 62 H HA 0.438 4.976 4.556 -0.031 0.000 0.266 62 H C 1.817 177.125 175.328 -0.033 0.000 0.988 62 H CA 1.748 57.731 56.048 -0.109 0.000 1.147 62 H CB -0.404 29.300 29.762 -0.097 0.000 1.365 62 H HN 0.843 nan 8.280 nan 0.000 0.589 63 E N 0.481 120.665 120.200 -0.027 0.000 2.385 63 E HA 0.300 4.632 4.350 -0.031 0.000 0.194 63 E C 1.376 177.984 176.600 0.013 0.000 1.013 63 E CA 0.727 57.124 56.400 -0.003 0.000 0.866 63 E CB -0.436 29.264 29.700 0.000 0.000 0.832 63 E HN 1.016 nan 8.360 nan 0.000 0.500 64 K N 0.382 120.798 120.400 0.027 0.000 2.227 64 K HA 0.661 4.963 4.320 -0.031 0.000 0.280 64 K C 1.443 178.069 176.600 0.043 0.000 1.041 64 K CA 0.220 56.528 56.287 0.035 0.000 0.905 64 K CB 0.296 32.823 32.500 0.045 0.000 1.068 64 K HN 0.494 nan 8.250 nan 0.000 0.470 65 R N 0.934 121.451 120.500 0.029 0.000 2.096 65 R HA -0.102 4.219 4.340 -0.031 0.000 0.235 65 R C 2.321 178.639 176.300 0.030 0.000 1.127 65 R CA 2.615 58.731 56.100 0.027 0.000 0.968 65 R CB -1.539 28.771 30.300 0.016 0.000 0.861 65 R HN 1.007 nan 8.270 nan 0.000 0.440 66 D N -0.420 119.995 120.400 0.024 0.000 2.194 66 D HA 0.335 4.957 4.640 -0.031 0.000 0.204 66 D C 2.440 178.754 176.300 0.022 0.000 0.964 66 D CA 1.783 55.792 54.000 0.014 0.000 0.846 66 D CB -0.466 40.334 40.800 -0.000 0.000 0.962 66 D HN 0.610 nan 8.370 nan 0.000 0.490 67 L N 0.639 121.894 121.223 0.053 0.000 1.961 67 L HA 0.467 4.789 4.340 -0.031 0.000 0.209 67 L C 3.218 180.174 176.870 0.142 0.000 1.075 67 L CA 2.555 57.449 54.840 0.090 0.000 0.749 67 L CB -1.638 40.520 42.059 0.164 0.000 0.890 67 L HN 0.614 nan 8.230 nan 0.000 0.433 68 A N -1.031 121.950 122.820 0.269 0.000 1.972 68 A HA -0.148 4.154 4.320 -0.031 0.000 0.219 68 A C 2.652 180.346 177.584 0.183 0.000 1.169 68 A CA 2.055 54.319 52.037 0.378 0.000 0.635 68 A CB -0.852 18.338 19.000 0.317 0.000 0.810 68 A HN 0.692 nan 8.150 nan 0.000 0.446 69 S N -0.566 115.199 115.700 0.107 0.000 2.357 69 S HA -0.054 4.398 4.470 -0.031 0.000 0.221 69 S C 2.530 177.154 174.600 0.041 0.000 1.031 69 S CA 1.585 59.825 58.200 0.067 0.000 0.982 69 S CB -0.562 62.663 63.200 0.043 0.000 0.853 69 S HN 0.834 nan 8.310 nan 0.000 0.458 70 R N 1.657 122.163 120.500 0.009 0.000 2.070 70 R HA 0.074 4.396 4.340 -0.031 0.000 0.232 70 R C 2.100 178.373 176.300 -0.045 0.000 1.138 70 R CA 1.678 57.762 56.100 -0.028 0.000 0.936 70 R CB -1.800 28.464 30.300 -0.059 0.000 0.839 70 R HN 0.475 nan 8.270 nan 0.000 0.429 71 I N 0.313 120.825 120.570 -0.097 0.000 2.132 71 I HA -0.383 3.769 4.170 -0.031 0.000 0.238 71 I C 2.549 178.650 176.117 -0.027 0.000 1.012 71 I CA 2.483 63.694 61.300 -0.148 0.000 1.288 71 I CB -0.646 37.197 38.000 -0.262 0.000 0.997 71 I HN 0.311 nan 8.210 nan 0.000 0.402 72 V N -0.428 119.521 119.914 0.057 0.000 2.392 72 V HA -0.313 3.789 4.120 -0.031 0.000 0.249 72 V C 2.541 178.761 176.094 0.209 0.000 1.059 72 V CA 2.520 64.907 62.300 0.145 0.000 1.051 72 V CB 0.007 31.942 31.823 0.186 0.000 0.658 72 V HN 0.528 nan 8.190 nan 0.000 0.455 73 S N -0.298 115.483 115.700 0.136 0.000 2.336 73 S HA -0.199 4.253 4.470 -0.031 0.000 0.214 73 S C 1.970 176.655 174.600 0.141 0.000 1.032 73 S CA 2.287 60.567 58.200 0.134 0.000 1.001 73 S CB -0.711 62.519 63.200 0.049 0.000 0.953 73 S HN 0.771 nan 8.310 nan 0.000 0.430 74 T N 1.431 116.004 114.554 0.032 0.000 2.969 74 T HA -0.128 4.204 4.350 -0.031 0.000 0.271 74 T C 1.704 176.453 174.700 0.081 0.000 1.127 74 T CA 1.442 63.527 62.100 -0.026 0.000 1.102 74 T CB -0.278 68.472 68.868 -0.195 0.000 0.855 74 T HN 0.512 nan 8.240 nan 0.000 0.536 75 Q N -0.394 119.478 119.800 0.121 0.000 2.200 75 Q HA -0.032 4.290 4.340 -0.031 0.000 0.197 75 Q C 2.134 178.328 176.000 0.324 0.000 0.953 75 Q CA 0.435 56.380 55.803 0.236 0.000 0.851 75 Q CB 0.097 28.942 28.738 0.178 0.000 0.938 75 Q HN 0.545 nan 8.270 nan 0.000 0.488 76 H N -0.555 118.655 119.070 0.234 0.000 2.456 76 H HA -0.154 4.378 4.556 -0.039 0.000 0.296 76 H C 1.947 177.408 175.328 0.220 0.000 1.079 76 H CA 1.691 57.856 56.048 0.196 0.000 1.322 76 H CB -0.012 29.798 29.762 0.080 0.000 1.388 76 H HN 0.508 nan 8.280 nan 0.000 0.538 77 H N 0.171 119.386 119.070 0.242 0.000 2.289 77 H HA -0.161 4.375 4.556 -0.033 0.000 0.294 77 H C 0.709 176.201 175.328 0.273 0.000 1.095 77 H CA 2.100 58.235 56.048 0.144 0.000 1.256 77 H CB -0.515 29.250 29.762 0.006 0.000 1.359 77 H HN 0.394 nan 8.280 nan 0.000 0.487 78 H N 0.403 119.368 119.070 -0.175 0.000 2.474 78 H HA 0.067 4.624 4.556 0.001 0.000 0.250 78 H C 0.762 176.119 175.328 0.047 0.000 1.307 78 H CA 0.034 55.980 56.048 -0.169 0.000 1.058 78 H CB 0.000 29.699 29.762 -0.105 0.000 1.693 78 H HN 0.642 nan 8.280 nan 0.000 0.552 79 H N 0.134 119.270 119.070 0.109 0.000 2.568 79 H HA -0.108 4.428 4.556 -0.033 0.000 0.281 79 H C 0.597 175.906 175.328 -0.031 0.000 1.028 79 H CA 1.217 57.291 56.048 0.042 0.000 1.199 79 H CB -0.355 29.468 29.762 0.101 0.000 1.352 79 H HN 0.657 nan 8.280 nan 0.000 0.605 80 D N 0.028 120.119 120.400 -0.515 0.000 2.349 80 D HA 0.026 4.648 4.640 -0.031 0.000 0.215 80 D C 1.836 177.913 176.300 -0.371 0.000 1.016 80 D CA 0.032 53.730 54.000 -0.502 0.000 0.870 80 D CB -0.098 40.436 40.800 -0.444 0.000 0.917 80 D HN 0.386 nan 8.370 nan 0.000 0.524 81 L N -0.593 120.404 121.223 -0.376 0.000 2.575 81 L HA 0.184 4.506 4.340 -0.031 0.000 0.228 81 L C 0.942 177.558 176.870 -0.423 0.000 1.075 81 L CA -0.123 54.441 54.840 -0.460 0.000 0.867 81 L CB 0.301 41.961 42.059 -0.666 0.000 1.097 81 L HN -0.021 nan 8.230 nan 0.000 0.485 82 S N 0.037 115.551 115.700 -0.310 0.000 2.422 82 S HA 0.186 4.638 4.470 -0.031 0.000 0.283 82 S C 1.067 175.598 174.600 -0.115 0.000 1.163 82 S CA -0.459 57.631 58.200 -0.184 0.000 1.054 82 S CB 1.185 64.352 63.200 -0.055 0.000 0.967 82 S HN 0.005 nan 8.310 nan 0.000 0.499 83 V N 4.850 124.709 119.914 -0.093 0.000 2.283 83 V HA 0.265 4.367 4.120 -0.031 0.000 0.243 83 V C 1.199 177.290 176.094 -0.005 0.000 1.039 83 V CA 1.749 64.026 62.300 -0.037 0.000 1.016 83 V CB -0.865 30.970 31.823 0.020 0.000 0.650 83 V HN 0.988 nan 8.190 nan 0.000 0.449 84 A N -1.881 120.941 122.820 0.005 0.000 2.467 84 A HA 0.688 4.990 4.320 -0.031 0.000 0.301 84 A C -0.794 176.805 177.584 0.026 0.000 1.126 84 A CA -0.069 51.978 52.037 0.018 0.000 0.632 84 A CB 1.413 20.428 19.000 0.024 0.000 1.331 84 A HN 0.034 nan 8.150 nan 0.000 0.482 85 T N 0.782 115.358 114.554 0.036 0.000 3.798 85 T HA 0.421 4.753 4.350 -0.031 0.000 0.339 85 T C -1.452 173.282 174.700 0.057 0.000 0.967 85 T CA -0.281 61.846 62.100 0.046 0.000 1.046 85 T CB 0.804 69.717 68.868 0.076 0.000 1.092 85 T HN 1.049 nan 8.240 nan 0.000 0.465 86 L N 4.115 125.359 121.223 0.034 0.000 2.371 86 L HA 0.644 4.966 4.340 -0.031 0.000 0.272 86 L C -0.256 176.660 176.870 0.076 0.000 1.124 86 L CA 0.162 55.025 54.840 0.038 0.000 0.816 86 L CB 0.395 42.457 42.059 0.005 0.000 1.129 86 L HN 0.815 nan 8.230 nan 0.000 0.448 87 H N 3.068 122.110 119.070 -0.047 0.000 2.865 87 H HA 0.731 5.267 4.556 -0.033 0.000 0.362 87 H C -1.761 173.460 175.328 -0.180 0.000 1.114 87 H CA -0.894 55.119 56.048 -0.058 0.000 1.208 87 H CB 1.702 31.464 29.762 0.000 0.000 1.727 87 H HN 0.463 nan 8.280 nan 0.000 0.534 88 V N 4.508 124.317 119.914 -0.175 0.000 2.680 88 V HA 0.182 4.284 4.120 -0.031 0.000 0.309 88 V C -0.490 175.498 176.094 -0.177 0.000 1.052 88 V CA -0.925 61.278 62.300 -0.161 0.000 0.908 88 V CB 1.761 33.530 31.823 -0.090 0.000 1.001 88 V HN 0.846 nan 8.190 nan 0.000 0.431 89 H N 5.489 124.630 119.070 0.118 0.000 2.726 89 H HA 0.297 4.833 4.556 -0.032 0.000 0.244 89 H C 1.383 176.727 175.328 0.026 0.000 1.669 89 H CA -0.263 55.830 56.048 0.075 0.000 1.293 89 H CB 0.249 30.058 29.762 0.078 0.000 1.640 89 H HN 0.749 nan 8.280 nan 0.000 0.553 90 I N -0.415 120.203 120.570 0.081 0.000 2.113 90 I HA -0.351 3.800 4.170 -0.031 0.000 0.242 90 I C 0.558 176.718 176.117 0.072 0.000 1.064 90 I CA 1.550 62.883 61.300 0.055 0.000 1.320 90 I CB -0.093 37.925 38.000 0.029 0.000 1.028 90 I HN 0.304 nan 8.210 nan 0.000 0.406 91 N N -1.285 117.462 118.700 0.078 0.000 3.512 91 N HA 0.127 4.849 4.740 -0.031 0.000 0.360 91 N C 0.848 176.424 175.510 0.111 0.000 1.593 91 N CA -0.391 52.715 53.050 0.094 0.000 0.672 91 N CB 0.090 38.624 38.487 0.079 0.000 2.105 91 N HN 0.030 nan 8.380 nan 0.000 0.645 92 H N -1.591 117.485 119.070 0.009 0.000 2.395 92 H HA 0.086 4.624 4.556 -0.030 0.000 0.299 92 H C 0.005 175.318 175.328 -0.024 0.000 1.070 92 H CA 2.232 58.276 56.048 -0.008 0.000 1.356 92 H CB 0.161 29.918 29.762 -0.009 0.000 1.401 92 H HN 0.679 nan 8.280 nan 0.000 0.524 93 D N -1.776 118.664 120.400 0.066 0.000 2.500 93 D HA 0.049 4.671 4.640 -0.031 0.000 0.217 93 D C -0.410 175.861 176.300 -0.047 0.000 1.159 93 D CA -0.074 53.922 54.000 -0.006 0.000 0.828 93 D CB 0.651 41.465 40.800 0.023 0.000 1.039 93 D HN 0.148 nan 8.370 nan 0.000 0.512 94 D N 0.612 120.995 120.400 -0.027 0.000 2.185 94 D HA 0.316 4.937 4.640 -0.031 0.000 0.247 94 D C -0.668 175.581 176.300 -0.086 0.000 1.027 94 D CA -0.170 53.792 54.000 -0.064 0.000 0.861 94 D CB 2.549 43.346 40.800 -0.005 0.000 1.202 94 D HN 0.032 nan 8.370 nan 0.000 0.453 95 C N 1.946 121.114 119.300 -0.219 0.000 2.455 95 C HA 0.474 4.916 4.460 -0.031 0.000 0.320 95 C C -0.505 174.413 174.990 -0.119 0.000 1.226 95 C CA -0.735 58.122 59.018 -0.268 0.000 1.569 95 C CB 0.972 28.363 27.740 -0.582 0.000 2.200 95 C HN 0.468 nan 8.230 nan 0.000 0.491 96 L N 3.765 124.876 121.223 -0.186 0.000 2.294 96 L HA 0.597 4.918 4.340 -0.031 0.000 0.283 96 L C -0.270 176.489 176.870 -0.186 0.000 1.015 96 L CA 0.391 55.182 54.840 -0.081 0.000 0.831 96 L CB 0.531 42.552 42.059 -0.063 0.000 1.217 96 L HN 0.751 nan 8.230 nan 0.000 0.420 97 E N 4.943 125.077 120.200 -0.109 0.000 2.187 97 E HA 0.587 4.918 4.350 -0.031 0.000 0.268 97 E C -1.322 175.006 176.600 -0.453 0.000 0.896 97 E CA -0.578 55.697 56.400 -0.209 0.000 0.766 97 E CB 1.522 31.250 29.700 0.048 0.000 1.142 97 E HN 0.671 nan 8.360 nan 0.000 0.408 98 I N 2.567 122.979 120.570 -0.262 0.000 2.465 98 I HA 0.586 4.737 4.170 -0.031 0.000 0.291 98 I C -0.609 175.420 176.117 -0.146 0.000 1.014 98 I CA -0.844 60.320 61.300 -0.227 0.000 1.093 98 I CB 1.995 39.930 38.000 -0.107 0.000 1.267 98 I HN 0.457 nan 8.210 nan 0.000 0.431 99 A N 6.039 128.785 122.820 -0.123 0.000 2.353 99 A HA 0.735 5.036 4.320 -0.031 0.000 0.299 99 A C -0.754 176.836 177.584 0.009 0.000 1.089 99 A CA -0.537 51.492 52.037 -0.013 0.000 0.736 99 A CB 1.315 20.362 19.000 0.078 0.000 1.195 99 A HN 0.424 nan 8.150 nan 0.000 0.447 100 V N 3.569 123.491 119.914 0.014 0.000 2.546 100 V HA 0.486 4.587 4.120 -0.031 0.000 0.284 100 V C 0.037 176.121 176.094 -0.017 0.000 1.050 100 V CA -0.022 62.297 62.300 0.032 0.000 0.981 100 V CB 0.643 32.507 31.823 0.069 0.000 0.990 100 V HN 0.730 nan 8.190 nan 0.000 0.474 101 L N 3.873 125.068 121.223 -0.046 0.000 2.333 101 L HA 0.768 5.090 4.340 -0.031 0.000 0.263 101 L C -0.520 176.190 176.870 -0.266 0.000 1.014 101 L CA -0.862 53.857 54.840 -0.202 0.000 0.820 101 L CB 2.158 44.047 42.059 -0.284 0.000 1.352 101 L HN 0.572 nan 8.230 nan 0.000 0.421 102 K N 0.661 120.810 120.400 -0.418 0.000 2.535 102 K HA 0.783 5.084 4.320 -0.031 0.000 0.251 102 K C -0.848 175.478 176.600 -0.457 0.000 0.942 102 K CA -0.172 55.736 56.287 -0.633 0.000 0.798 102 K CB 2.493 34.437 32.500 -0.927 0.000 1.267 102 K HN 0.898 nan 8.250 nan 0.000 0.434 103 G N 2.137 110.706 108.800 -0.385 0.000 2.345 103 G HA2 -0.010 3.931 3.960 -0.031 0.000 0.285 103 G HA3 -0.010 3.931 3.960 -0.031 0.000 0.285 103 G C -1.523 173.263 174.900 -0.191 0.000 1.297 103 G CA -0.669 44.264 45.100 -0.278 0.000 0.875 103 G HN 0.622 nan 8.290 nan 0.000 0.506 107 D N 1.229 121.717 120.400 0.147 0.000 2.200 107 D HA -0.196 4.425 4.640 -0.031 0.000 0.192 107 D C 2.682 179.102 176.300 0.200 0.000 1.008 107 D CA 1.983 56.072 54.000 0.148 0.000 0.872 107 D CB -0.608 40.167 40.800 -0.042 0.000 0.923 107 D HN 0.208 nan 8.370 nan 0.000 0.447 108 V N 1.022 120.979 119.914 0.071 0.000 2.287 108 V HA -0.300 3.802 4.120 -0.031 0.000 0.248 108 V C 2.665 178.856 176.094 0.162 0.000 1.053 108 V CA 1.868 64.199 62.300 0.053 0.000 1.027 108 V CB -0.728 31.070 31.823 -0.042 0.000 0.646 108 V HN 0.176 nan 8.190 nan 0.000 0.447 109 Q N -1.163 118.709 119.800 0.119 0.000 2.030 109 Q HA -0.211 4.111 4.340 -0.031 0.000 0.204 109 Q C 2.375 178.442 176.000 0.113 0.000 0.986 109 Q CA 1.932 57.780 55.803 0.075 0.000 0.843 109 Q CB -0.290 28.447 28.738 -0.002 0.000 0.904 109 Q HN 0.699 nan 8.270 nan 0.000 0.420 110 H N -0.546 118.602 119.070 0.130 0.000 2.255 110 H HA -0.224 4.313 4.556 -0.031 0.000 0.290 110 H C 2.020 177.473 175.328 0.208 0.000 1.087 110 H CA 1.972 58.109 56.048 0.149 0.000 1.213 110 H CB -0.659 29.205 29.762 0.170 0.000 1.349 110 H HN 0.290 nan 8.280 nan 0.000 0.487 111 F N 1.323 121.435 119.950 0.270 0.000 2.184 111 F HA -0.258 4.252 4.527 -0.028 0.000 0.301 111 F C 2.532 178.414 175.800 0.136 0.000 1.076 111 F CA 1.334 59.475 58.000 0.235 0.000 1.295 111 F CB -0.398 38.744 39.000 0.235 0.000 1.026 111 F HN 0.148 nan 8.300 nan 0.000 0.494 112 A N 0.243 123.287 122.820 0.375 0.000 1.855 112 A HA -0.180 4.121 4.320 -0.031 0.000 0.215 112 A C 1.897 179.511 177.584 0.049 0.000 1.191 112 A CA 1.925 54.096 52.037 0.223 0.000 0.613 112 A CB -1.202 17.901 19.000 0.171 0.000 0.829 112 A HN 0.439 nan 8.150 nan 0.000 0.442 113 D N 0.883 121.304 120.400 0.035 0.000 2.127 113 D HA -0.151 4.471 4.640 -0.031 0.000 0.190 113 D C 0.861 177.120 176.300 -0.069 0.000 1.000 113 D CA 1.587 55.576 54.000 -0.018 0.000 0.839 113 D CB -0.471 40.316 40.800 -0.021 0.000 0.955 113 D HN 0.405 nan 8.370 nan 0.000 0.446 114 D N -0.217 120.133 120.400 -0.084 0.000 2.408 114 D HA -0.051 4.571 4.640 -0.031 0.000 0.248 114 D C 1.015 177.166 176.300 -0.249 0.000 1.122 114 D CA 0.239 54.143 54.000 -0.161 0.000 0.964 114 D CB 0.485 41.175 40.800 -0.184 0.000 0.884 114 D HN 0.152 nan 8.370 nan 0.000 0.524 115 V N -0.386 119.387 119.914 -0.234 0.000 3.350 115 V HA 0.042 4.144 4.120 -0.031 0.000 0.246 115 V C 2.039 177.950 176.094 -0.306 0.000 1.363 115 V CA -0.040 62.071 62.300 -0.314 0.000 1.162 115 V CB 0.566 32.199 31.823 -0.315 0.000 0.947 115 V HN 0.088 nan 8.190 nan 0.000 0.454 116 I N 0.880 121.343 120.570 -0.179 0.000 2.761 116 I HA -0.006 4.146 4.170 -0.031 0.000 0.261 116 I C 2.486 178.530 176.117 -0.122 0.000 1.198 116 I CA 1.078 62.298 61.300 -0.133 0.000 1.482 116 I CB -0.445 37.532 38.000 -0.037 0.000 1.100 116 I HN 0.284 nan 8.210 nan 0.000 0.445 117 A N 0.980 123.727 122.820 -0.120 0.000 1.824 117 A HA -0.156 4.145 4.320 -0.031 0.000 0.215 117 A C 1.915 179.433 177.584 -0.110 0.000 1.209 117 A CA 1.490 53.468 52.037 -0.098 0.000 0.614 117 A CB -1.310 17.635 19.000 -0.092 0.000 0.852 117 A HN 0.436 nan 8.150 nan 0.000 0.447 118 Q N -0.249 119.470 119.800 -0.134 0.000 4.045 118 Q HA 0.245 4.566 4.340 -0.031 0.000 0.383 118 Q C 0.537 176.476 176.000 -0.102 0.000 1.120 118 Q CA 1.508 57.235 55.803 -0.126 0.000 1.322 118 Q CB -2.493 26.142 28.738 -0.172 0.000 1.024 118 Q HN 1.718 nan 8.270 nan 0.000 0.463 119 R N 0.783 121.243 120.500 -0.068 0.000 2.489 119 R HA 0.347 4.669 4.340 -0.031 0.000 0.287 119 R C 1.839 178.120 176.300 -0.031 0.000 0.902 119 R CA 1.196 57.268 56.100 -0.046 0.000 1.136 119 R CB -0.949 29.332 30.300 -0.032 0.000 0.872 119 R HN 2.551 nan 8.270 nan 0.000 0.421 120 G N -0.089 108.696 108.800 -0.025 0.000 2.192 120 G HA2 -0.103 3.838 3.960 -0.031 0.000 0.193 120 G HA3 -0.103 3.838 3.960 -0.031 0.000 0.193 120 G C 0.008 174.923 174.900 0.026 0.000 0.999 120 G CA -0.017 45.090 45.100 0.012 0.000 0.659 120 G HN 1.441 nan 8.290 nan 0.000 0.503 121 V N 2.198 122.086 119.914 -0.042 0.000 2.318 121 V HA 0.619 4.721 4.120 -0.031 0.000 0.271 121 V C 0.658 176.714 176.094 -0.064 0.000 1.030 121 V CA -0.422 61.837 62.300 -0.068 0.000 0.844 121 V CB 0.794 32.484 31.823 -0.222 0.000 1.015 121 V HN 0.383 nan 8.190 nan 0.000 0.460 122 R N 2.684 123.139 120.500 -0.075 0.000 2.643 122 R HA 0.607 4.928 4.340 -0.031 0.000 0.272 122 R C 0.545 176.734 176.300 -0.186 0.000 0.995 122 R CA -0.739 55.200 56.100 -0.268 0.000 1.032 122 R CB 0.369 30.338 30.300 -0.551 0.000 1.126 122 R HN 0.750 nan 8.270 nan 0.000 0.505 123 H N -1.885 117.239 119.070 0.090 0.000 2.822 123 H HA -0.153 4.385 4.556 -0.030 0.000 0.295 123 H C 0.320 175.737 175.328 0.148 0.000 1.151 123 H CA 0.655 56.763 56.048 0.099 0.000 1.151 123 H CB -2.047 27.766 29.762 0.086 0.000 1.343 123 H HN 0.848 nan 8.280 nan 0.000 0.382 124 G N 0.190 109.120 108.800 0.217 0.000 2.353 124 G HA2 0.236 4.177 3.960 -0.031 0.000 0.239 124 G HA3 0.236 4.177 3.960 -0.031 0.000 0.239 124 G C -0.290 174.771 174.900 0.269 0.000 1.295 124 G CA 0.393 45.639 45.100 0.244 0.000 0.884 124 G HN 0.607 nan 8.290 nan 0.000 0.537 125 H N 1.303 120.462 119.070 0.147 0.000 2.966 125 H HA 0.508 5.046 4.556 -0.030 0.000 0.347 125 H C -1.489 173.896 175.328 0.094 0.000 1.048 125 H CA -0.889 55.221 56.048 0.102 0.000 1.295 125 H CB 1.583 31.393 29.762 0.081 0.000 1.744 125 H HN 0.498 nan 8.280 nan 0.000 0.513 126 L N 3.839 124.728 121.223 -0.556 0.000 2.317 126 L HA 0.536 4.857 4.340 -0.031 0.000 0.281 126 L C -0.942 175.555 176.870 -0.620 0.000 1.024 126 L CA -0.454 54.143 54.840 -0.404 0.000 0.810 126 L CB 1.597 43.572 42.059 -0.140 0.000 1.240 126 L HN 0.800 nan 8.230 nan 0.000 0.427 127 Q N 4.136 123.750 119.800 -0.311 0.000 2.337 127 Q HA 0.427 4.748 4.340 -0.031 0.000 0.264 127 Q C -1.563 174.415 176.000 -0.037 0.000 1.007 127 Q CA -0.268 55.454 55.803 -0.136 0.000 0.727 127 Q CB 1.231 29.963 28.738 -0.010 0.000 1.256 127 Q HN 0.783 nan 8.270 nan 0.000 0.467 128 C N 3.896 123.187 119.300 -0.015 0.000 2.539 128 C HA 0.568 5.010 4.460 -0.031 0.000 0.392 128 C C -0.025 174.986 174.990 0.035 0.000 1.269 128 C CA -0.520 58.506 59.018 0.014 0.000 2.250 128 C CB -0.207 27.539 27.740 0.010 0.000 2.584 128 C HN 0.850 nan 8.230 nan 0.000 0.589 129 L N 3.364 124.622 121.223 0.058 0.000 2.470 129 L HA 0.253 4.575 4.340 -0.031 0.000 0.256 129 L C -2.160 174.765 176.870 0.093 0.000 1.357 129 L CA -1.058 53.822 54.840 0.067 0.000 0.902 129 L CB 0.539 42.638 42.059 0.067 0.000 1.121 129 L HN 0.451 nan 8.230 nan 0.000 0.507 130 P HA 0.068 nan 4.420 nan 0.000 0.279 130 P C 0.040 177.383 177.300 0.072 0.000 1.278 130 P CA 0.320 63.455 63.100 0.057 0.000 0.846 130 P CB 0.457 32.178 31.700 0.034 0.000 1.218 131 K N 0.000 120.432 120.400 0.053 0.000 2.780 131 K HA 0.000 4.302 4.320 -0.031 0.000 0.191 131 K CA 0.000 56.319 56.287 0.052 0.000 0.838 131 K CB 0.000 32.534 32.500 0.057 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543