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 2z3h_1_C DATA FIRST_RESID 3 DATA SEQUENCE LSQEESTLIE RATATINSIP ISEDYSVASA ALSSDGRIFT GVNVYHFTGG DATA SEQUENCE PCAELVVLGT AAAAAAGNLT CIVAIGNENR GILSPCGRCR QVLLDLHPGI DATA SEQUENCE KAIVKDSDGQ PTAVGIRELL PS 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.001 0.000 1.165 3 L CA 0.000 54.840 54.840 0.000 0.000 0.813 3 L CB 0.000 42.059 42.059 0.000 0.000 0.961 4 S N 2.362 118.062 115.700 -0.001 0.000 2.608 4 S HA 0.266 4.736 4.470 -0.000 0.000 0.261 4 S C 0.974 175.571 174.600 -0.004 0.000 1.314 4 S CA 0.068 58.267 58.200 -0.002 0.000 0.992 4 S CB 0.864 64.063 63.200 -0.002 0.000 0.935 4 S HN 0.680 nan 8.310 nan 0.000 0.564 5 Q N 1.378 121.174 119.800 -0.005 0.000 2.096 5 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 5 Q C 1.818 177.812 176.000 -0.010 0.000 0.982 5 Q CA 1.895 57.694 55.803 -0.007 0.000 0.850 5 Q CB -0.897 27.836 28.738 -0.008 0.000 0.901 5 Q HN 0.995 nan 8.270 nan 0.000 0.422 6 E N 1.674 121.867 120.200 -0.010 0.000 2.152 6 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 6 E C 1.491 178.084 176.600 -0.012 0.000 0.983 6 E CA 1.081 57.473 56.400 -0.013 0.000 0.818 6 E CB -0.130 29.562 29.700 -0.014 0.000 0.758 6 E HN 0.604 nan 8.360 nan 0.000 0.467 7 E N 1.098 121.294 120.200 -0.008 0.000 2.047 7 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 7 E C 2.298 178.895 176.600 -0.005 0.000 0.987 7 E CA 1.406 57.803 56.400 -0.005 0.000 0.799 7 E CB -0.005 29.694 29.700 -0.002 0.000 0.752 7 E HN 0.187 nan 8.360 nan 0.000 0.449 8 S N 0.430 116.126 115.700 -0.005 0.000 2.383 8 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 8 S C 2.102 176.697 174.600 -0.008 0.000 1.030 8 S CA 1.554 59.750 58.200 -0.005 0.000 1.002 8 S CB -0.391 62.806 63.200 -0.005 0.000 0.829 8 S HN 0.297 nan 8.310 nan 0.000 0.467 9 T N 2.751 117.298 114.554 -0.012 0.000 2.788 9 T HA 0.055 4.405 4.350 -0.000 0.000 0.268 9 T C 1.733 176.423 174.700 -0.018 0.000 1.044 9 T CA 0.851 62.941 62.100 -0.017 0.000 1.139 9 T CB -0.384 68.471 68.868 -0.022 0.000 0.867 9 T HN 0.261 nan 8.240 nan 0.000 0.454 10 L N 0.302 121.516 121.223 -0.015 0.000 2.046 10 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 10 L C 2.446 179.312 176.870 -0.006 0.000 1.077 10 L CA 1.250 56.082 54.840 -0.013 0.000 0.747 10 L CB -0.602 41.452 42.059 -0.008 0.000 0.896 10 L HN 0.276 nan 8.230 nan 0.000 0.432 11 I N -0.506 120.061 120.570 -0.004 0.000 2.163 11 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 11 I C 2.636 178.752 176.117 -0.001 0.000 1.085 11 I CA 1.250 62.550 61.300 -0.000 0.000 1.347 11 I CB -0.356 37.644 38.000 0.001 0.000 1.044 11 I HN 0.298 nan 8.210 nan 0.000 0.408 12 E N 0.617 120.813 120.200 -0.005 0.000 2.077 12 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 12 E C 2.347 178.942 176.600 -0.008 0.000 0.989 12 E CA 0.986 57.383 56.400 -0.006 0.000 0.800 12 E CB -0.219 29.476 29.700 -0.009 0.000 0.746 12 E HN 0.411 nan 8.360 nan 0.000 0.452 13 R N 0.528 121.020 120.500 -0.012 0.000 2.073 13 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 13 R C 2.266 178.562 176.300 -0.006 0.000 1.134 13 R CA 1.193 57.284 56.100 -0.015 0.000 0.952 13 R CB -0.897 29.387 30.300 -0.027 0.000 0.850 13 R HN 0.154 nan 8.270 nan 0.000 0.433 14 A N 0.377 123.197 122.820 -0.000 0.000 1.902 14 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 14 A C 2.271 179.861 177.584 0.010 0.000 1.181 14 A CA 2.012 54.054 52.037 0.008 0.000 0.623 14 A CB -0.748 18.260 19.000 0.013 0.000 0.818 14 A HN 0.319 nan 8.150 nan 0.000 0.443 15 T N 0.280 114.839 114.554 0.007 0.000 2.737 15 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 15 T C 2.251 176.955 174.700 0.007 0.000 1.038 15 T CA 1.547 63.652 62.100 0.008 0.000 1.144 15 T CB -0.464 68.408 68.868 0.006 0.000 0.866 15 T HN 0.589 nan 8.240 nan 0.000 0.434 16 A N 1.339 124.160 122.820 0.002 0.000 1.933 16 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 16 A C 2.541 180.127 177.584 0.003 0.000 1.175 16 A CA 2.110 54.148 52.037 0.001 0.000 0.628 16 A CB -1.277 17.720 19.000 -0.005 0.000 0.814 16 A HN 0.478 nan 8.150 nan 0.000 0.444 17 T N -0.034 114.522 114.554 0.003 0.000 2.674 17 T HA -0.150 4.200 4.350 -0.000 0.000 0.265 17 T C 1.841 176.548 174.700 0.012 0.000 1.039 17 T CA 1.644 63.747 62.100 0.005 0.000 1.150 17 T CB -0.343 68.529 68.868 0.007 0.000 0.864 17 T HN 0.360 nan 8.240 nan 0.000 0.427 18 I N 2.055 122.637 120.570 0.019 0.000 2.394 18 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 18 I C 1.586 177.718 176.117 0.026 0.000 1.136 18 I CA 1.151 62.468 61.300 0.029 0.000 1.425 18 I CB -0.480 37.541 38.000 0.035 0.000 1.079 18 I HN 0.058 nan 8.210 nan 0.000 0.425 19 N N -0.001 118.709 118.700 0.018 0.000 2.512 19 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 19 N C 1.824 177.343 175.510 0.014 0.000 1.073 19 N CA 1.158 54.217 53.050 0.015 0.000 0.911 19 N CB -0.305 38.188 38.487 0.011 0.000 0.964 19 N HN 0.544 nan 8.380 nan 0.000 0.447 20 S N -0.327 115.380 115.700 0.012 0.000 2.548 20 S HA 0.136 4.606 4.470 -0.000 0.000 0.215 20 S C 0.792 175.398 174.600 0.010 0.000 0.976 20 S CA -0.588 57.616 58.200 0.008 0.000 0.908 20 S CB -0.366 62.835 63.200 0.002 0.000 0.781 20 S HN 0.337 nan 8.310 nan 0.000 0.519 21 I N -1.074 119.506 120.570 0.017 0.000 2.707 21 I HA 0.693 4.863 4.170 -0.000 0.000 0.309 21 I C -2.972 173.168 176.117 0.038 0.000 1.001 21 I CA -2.955 58.359 61.300 0.023 0.000 1.129 21 I CB 0.689 38.702 38.000 0.021 0.000 1.308 21 I HN -0.224 nan 8.210 nan 0.000 0.466 22 P HA 0.234 nan 4.420 nan 0.000 0.267 22 P C -0.445 176.894 177.300 0.064 0.000 1.200 22 P CA 0.015 63.146 63.100 0.051 0.000 0.772 22 P CB 0.407 32.141 31.700 0.057 0.000 0.855 23 I N 1.358 121.955 120.570 0.046 0.000 2.668 23 I HA 0.078 4.248 4.170 -0.000 0.000 0.285 23 I C 0.885 177.028 176.117 0.044 0.000 1.168 23 I CA 1.014 62.339 61.300 0.040 0.000 1.424 23 I CB 0.043 38.057 38.000 0.022 0.000 1.377 23 I HN 0.287 nan 8.210 nan 0.000 0.560 24 S N 4.638 120.366 115.700 0.046 0.000 2.536 24 S HA 0.292 4.762 4.470 -0.000 0.000 0.271 24 S C 0.298 174.879 174.600 -0.031 0.000 1.134 24 S CA -0.733 57.480 58.200 0.021 0.000 0.897 24 S CB 1.634 64.891 63.200 0.096 0.000 1.094 24 S HN 0.680 nan 8.310 nan 0.000 0.473 25 E N 1.517 121.661 120.200 -0.093 0.000 2.435 25 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 25 E C 0.194 176.673 176.600 -0.203 0.000 1.029 25 E CA 0.452 56.765 56.400 -0.145 0.000 0.865 25 E CB 0.166 29.763 29.700 -0.171 0.000 0.833 25 E HN 0.575 nan 8.360 nan 0.000 0.510 26 D N -0.356 119.879 120.400 -0.275 0.000 2.277 26 D HA -0.025 4.615 4.640 -0.000 0.000 0.209 26 D C -0.061 176.015 176.300 -0.373 0.000 0.970 26 D CA 0.828 54.572 54.000 -0.427 0.000 0.874 26 D CB 0.334 40.624 40.800 -0.849 0.000 0.982 26 D HN 0.223 nan 8.370 nan 0.000 0.504 27 Y N 0.326 120.666 120.300 0.066 0.000 2.646 27 Y HA 0.244 4.794 4.550 0.000 0.000 0.334 27 Y C 0.672 176.598 175.900 0.044 0.000 1.004 27 Y CA -0.630 57.506 58.100 0.060 0.000 1.301 27 Y CB 1.349 39.837 38.460 0.047 0.000 1.093 27 Y HN -0.180 nan 8.280 nan 0.000 0.530 28 S N -0.495 115.303 115.700 0.164 0.000 2.687 28 S HA 0.340 4.810 4.470 -0.000 0.000 0.247 28 S C -0.300 174.351 174.600 0.085 0.000 1.050 28 S CA -0.198 58.059 58.200 0.096 0.000 1.063 28 S CB 0.448 63.679 63.200 0.052 0.000 1.039 28 S HN 0.176 nan 8.310 nan 0.000 0.580 29 V N 1.668 121.642 119.914 0.100 0.000 2.760 29 V HA 0.866 4.986 4.120 -0.000 0.000 0.309 29 V C -0.239 175.900 176.094 0.074 0.000 1.077 29 V CA -0.508 61.838 62.300 0.077 0.000 0.910 29 V CB 1.490 33.358 31.823 0.075 0.000 1.008 29 V HN 0.542 nan 8.190 nan 0.000 0.424 30 A N 2.757 125.610 122.820 0.054 0.000 2.330 30 A HA 0.960 5.280 4.320 -0.000 0.000 0.329 30 A C -0.286 177.322 177.584 0.039 0.000 1.135 30 A CA -0.507 51.557 52.037 0.045 0.000 0.817 30 A CB 1.951 20.972 19.000 0.034 0.000 1.269 30 A HN 0.894 nan 8.150 nan 0.000 0.469 31 S N -0.786 114.937 115.700 0.038 0.000 2.569 31 S HA 0.809 5.279 4.470 -0.000 0.000 0.280 31 S C -0.823 173.798 174.600 0.035 0.000 1.111 31 S CA 0.149 58.370 58.200 0.035 0.000 0.887 31 S CB 1.629 64.852 63.200 0.038 0.000 1.095 31 S HN 2.104 nan 8.310 nan 0.000 0.476 32 A N 1.669 124.506 122.820 0.029 0.000 2.449 32 A HA 0.945 5.265 4.320 -0.000 0.000 0.302 32 A C -0.669 176.932 177.584 0.029 0.000 1.048 32 A CA -0.354 51.700 52.037 0.029 0.000 0.708 32 A CB 1.458 20.463 19.000 0.007 0.000 1.274 32 A HN 1.507 nan 8.150 nan 0.000 0.410 33 A N 1.011 123.861 122.820 0.051 0.000 2.475 33 A HA 0.743 5.063 4.320 -0.000 0.000 0.301 33 A C -1.353 176.264 177.584 0.055 0.000 1.059 33 A CA -0.491 51.572 52.037 0.043 0.000 0.710 33 A CB 1.324 20.346 19.000 0.037 0.000 1.288 33 A HN 1.764 nan 8.150 nan 0.000 0.408 34 L N 2.128 123.364 121.223 0.022 0.000 2.295 34 L HA 0.687 5.027 4.340 -0.000 0.000 0.285 34 L C 0.479 177.376 176.870 0.044 0.000 1.035 34 L CA 0.201 55.049 54.840 0.013 0.000 0.806 34 L CB 1.549 43.602 42.059 -0.009 0.000 1.214 34 L HN 0.807 nan 8.230 nan 0.000 0.426 35 S N 1.769 117.523 115.700 0.089 0.000 2.617 35 S HA 0.345 4.815 4.470 -0.000 0.000 0.283 35 S C 1.080 175.716 174.600 0.059 0.000 1.189 35 S CA -0.065 58.201 58.200 0.109 0.000 1.036 35 S CB 1.291 64.645 63.200 0.256 0.000 1.014 35 S HN 0.815 nan 8.310 nan 0.000 0.522 36 S N 0.262 115.992 115.700 0.050 0.000 2.442 36 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 36 S C 0.958 175.580 174.600 0.037 0.000 1.007 36 S CA 1.019 59.240 58.200 0.037 0.000 0.965 36 S CB -0.783 62.439 63.200 0.036 0.000 0.773 36 S HN 0.913 nan 8.310 nan 0.000 0.504 37 D N 0.572 121.005 120.400 0.055 0.000 2.325 37 D HA 0.279 4.919 4.640 -0.000 0.000 0.225 37 D C 1.079 177.400 176.300 0.036 0.000 1.096 37 D CA 0.313 54.342 54.000 0.048 0.000 0.844 37 D CB -0.597 40.240 40.800 0.061 0.000 0.925 37 D HN 0.574 nan 8.370 nan 0.000 0.513 38 G N 0.315 109.128 108.800 0.022 0.000 2.255 38 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.239 38 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.239 38 G C -0.194 174.675 174.900 -0.051 0.000 1.083 38 G CA -0.367 44.726 45.100 -0.012 0.000 0.826 38 G HN 0.471 nan 8.290 nan 0.000 0.493 39 R N -1.280 119.171 120.500 -0.082 0.000 2.799 39 R HA 0.796 5.136 4.340 -0.000 0.000 0.270 39 R C -0.558 175.502 176.300 -0.400 0.000 1.010 39 R CA -1.005 54.932 56.100 -0.272 0.000 0.916 39 R CB 1.810 31.912 30.300 -0.330 0.000 1.228 39 R HN 0.181 nan 8.270 nan 0.000 0.469 40 I N 1.769 121.970 120.570 -0.615 0.000 2.498 40 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 40 I C -1.175 174.499 176.117 -0.739 0.000 1.032 40 I CA -0.597 60.420 61.300 -0.472 0.000 1.073 40 I CB 1.557 39.422 38.000 -0.226 0.000 1.251 40 I HN 0.351 nan 8.210 nan 0.000 0.426 41 F N 3.168 123.104 119.950 -0.023 0.000 2.495 41 F HA 0.583 5.110 4.527 -0.000 0.000 0.327 41 F C 0.599 176.388 175.800 -0.018 0.000 1.103 41 F CA -0.575 57.413 58.000 -0.020 0.000 0.949 41 F CB 2.270 41.257 39.000 -0.022 0.000 1.142 41 F HN 0.375 nan 8.300 nan 0.000 0.457 42 T N -0.641 113.999 114.554 0.144 0.000 2.910 42 T HA 0.991 5.341 4.350 -0.000 0.000 0.287 42 T C -0.325 174.421 174.700 0.076 0.000 1.050 42 T CA -0.885 61.262 62.100 0.078 0.000 1.011 42 T CB 1.998 70.885 68.868 0.032 0.000 1.195 42 T HN 1.029 nan 8.240 nan 0.000 0.540 43 G N -0.778 108.051 108.800 0.049 0.000 2.466 43 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 43 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 43 G C -2.058 172.863 174.900 0.034 0.000 1.460 43 G CA -0.595 44.527 45.100 0.037 0.000 0.791 43 G HN 0.903 nan 8.290 nan 0.000 0.505 44 V N 1.477 121.410 119.914 0.031 0.000 2.876 44 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 44 V C 0.042 176.195 176.094 0.099 0.000 1.085 44 V CA -1.225 61.110 62.300 0.059 0.000 0.945 44 V CB 1.960 33.806 31.823 0.038 0.000 1.017 44 V HN 1.029 nan 8.190 nan 0.000 0.428 45 N N 2.711 121.494 118.700 0.139 0.000 2.340 45 N HA 0.176 4.916 4.740 -0.000 0.000 0.236 45 N C -0.896 174.771 175.510 0.262 0.000 1.296 45 N CA -0.074 53.071 53.050 0.159 0.000 0.896 45 N CB 1.560 40.135 38.487 0.146 0.000 1.127 45 N HN 0.331 nan 8.380 nan 0.000 0.442 46 V N 1.724 121.766 119.914 0.213 0.000 2.357 46 V HA 0.122 4.242 4.120 -0.000 0.000 0.281 46 V C -0.866 175.327 176.094 0.165 0.000 1.015 46 V CA -0.852 61.606 62.300 0.263 0.000 0.827 46 V CB -0.055 31.893 31.823 0.209 0.000 1.018 46 V HN 0.649 nan 8.190 nan 0.000 0.432 47 Y N 5.036 125.364 120.300 0.047 0.000 2.465 47 Y HA 0.399 4.949 4.550 -0.000 0.000 0.331 47 Y C 0.169 176.132 175.900 0.105 0.000 1.102 47 Y CA 0.665 58.788 58.100 0.039 0.000 1.358 47 Y CB 0.147 38.595 38.460 -0.020 0.000 1.213 47 Y HN 0.700 nan 8.280 nan 0.000 0.525 48 H N 6.795 125.579 119.070 -0.476 0.000 3.085 48 H HA 0.040 4.596 4.556 -0.000 0.000 0.356 48 H C -0.031 175.063 175.328 -0.391 0.000 1.178 48 H CA -0.528 55.363 56.048 -0.261 0.000 1.214 48 H CB 0.823 30.470 29.762 -0.193 0.000 1.881 48 H HN 0.706 nan 8.280 nan 0.000 0.538 49 F N 2.094 121.719 119.950 -0.543 0.000 2.333 49 F HA -0.107 4.420 4.527 0.000 0.000 0.300 49 F C 1.842 177.580 175.800 -0.103 0.000 1.083 49 F CA 1.321 59.152 58.000 -0.282 0.000 1.395 49 F CB -0.659 38.217 39.000 -0.206 0.000 1.056 49 F HN 0.386 nan 8.300 nan 0.000 0.529 50 T N -2.628 111.580 114.554 -0.576 0.000 3.160 50 T HA 0.393 4.743 4.350 -0.000 0.000 0.257 50 T C 1.367 175.981 174.700 -0.143 0.000 1.147 50 T CA 0.331 62.239 62.100 -0.321 0.000 1.064 50 T CB -0.630 68.033 68.868 -0.341 0.000 0.949 50 T HN 1.110 nan 8.240 nan 0.000 0.526 51 G N 0.482 109.200 108.800 -0.137 0.000 2.288 51 G HA2 0.085 4.045 3.960 -0.000 0.000 0.205 51 G HA3 0.085 4.045 3.960 -0.000 0.000 0.205 51 G C 0.270 175.107 174.900 -0.105 0.000 1.071 51 G CA -0.476 44.554 45.100 -0.116 0.000 0.788 51 G HN 0.907 nan 8.290 nan 0.000 0.491 52 G N 0.713 109.447 108.800 -0.109 0.000 2.391 52 G HA2 0.461 4.421 3.960 -0.000 0.000 0.234 52 G HA3 0.461 4.421 3.960 -0.000 0.000 0.234 52 G C -1.109 173.760 174.900 -0.051 0.000 1.284 52 G CA 0.000 45.062 45.100 -0.063 0.000 0.873 52 G HN 0.377 nan 8.290 nan 0.000 0.549 53 P HA 0.115 nan 4.420 nan 0.000 0.268 53 P C 0.435 177.748 177.300 0.022 0.000 1.205 53 P CA -0.429 62.670 63.100 -0.002 0.000 0.771 53 P CB 0.680 32.383 31.700 0.006 0.000 0.858 54 C N 2.210 121.522 119.300 0.019 0.000 2.745 54 C HA 0.180 4.640 4.460 -0.000 0.000 0.387 54 C C 2.549 177.569 174.990 0.049 0.000 1.312 54 C CA 0.625 59.667 59.018 0.040 0.000 2.204 54 C CB -0.429 27.331 27.740 0.032 0.000 2.686 54 C HN 0.750 nan 8.230 nan 0.000 0.705 55 A N 1.080 123.937 122.820 0.061 0.000 1.917 55 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 55 A C 1.911 179.522 177.584 0.044 0.000 1.182 55 A CA 2.113 54.184 52.037 0.058 0.000 0.633 55 A CB -0.549 18.487 19.000 0.060 0.000 0.819 55 A HN 0.944 nan 8.150 nan 0.000 0.448 56 E N 0.054 120.278 120.200 0.040 0.000 2.110 56 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 56 E C 1.887 178.507 176.600 0.033 0.000 0.988 56 E CA 1.201 57.622 56.400 0.035 0.000 0.804 56 E CB -0.299 29.420 29.700 0.033 0.000 0.745 56 E HN 0.671 nan 8.360 nan 0.000 0.458 57 L N -0.187 121.054 121.223 0.029 0.000 2.109 57 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 57 L C 2.214 179.094 176.870 0.017 0.000 1.086 57 L CA 0.463 55.316 54.840 0.023 0.000 0.760 57 L CB -0.384 41.683 42.059 0.014 0.000 0.910 57 L HN 0.071 nan 8.230 nan 0.000 0.437 58 V N -0.343 119.584 119.914 0.023 0.000 2.332 58 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 58 V C 2.525 178.630 176.094 0.018 0.000 1.055 58 V CA 1.511 63.823 62.300 0.019 0.000 1.038 58 V CB -0.335 31.505 31.823 0.028 0.000 0.651 58 V HN 0.189 nan 8.190 nan 0.000 0.450 59 V N -0.482 119.450 119.914 0.031 0.000 2.287 59 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 59 V C 2.398 178.492 176.094 -0.001 0.000 1.053 59 V CA 1.926 64.250 62.300 0.040 0.000 1.027 59 V CB -0.605 31.250 31.823 0.054 0.000 0.646 59 V HN 0.396 nan 8.190 nan 0.000 0.447 60 L N 0.906 122.133 121.223 0.006 0.000 2.042 60 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 60 L C 2.495 179.348 176.870 -0.028 0.000 1.076 60 L CA 2.364 57.212 54.840 0.013 0.000 0.749 60 L CB -1.450 40.649 42.059 0.067 0.000 0.893 60 L HN 0.375 nan 8.230 nan 0.000 0.432 61 G N -2.627 106.155 108.800 -0.031 0.000 2.448 61 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 61 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 61 G C 1.536 176.386 174.900 -0.083 0.000 1.135 61 G CA 1.039 46.110 45.100 -0.048 0.000 0.784 61 G HN 0.370 nan 8.290 nan 0.000 0.543 62 T N 1.540 116.042 114.554 -0.085 0.000 2.812 62 T HA 0.098 4.448 4.350 -0.000 0.000 0.264 62 T C 2.850 177.342 174.700 -0.348 0.000 1.042 62 T CA 1.252 63.292 62.100 -0.100 0.000 1.140 62 T CB -0.278 68.600 68.868 0.017 0.000 0.870 62 T HN 0.327 nan 8.240 nan 0.000 0.445 63 A N 1.611 124.098 122.820 -0.555 0.000 1.902 63 A HA 0.126 4.446 4.320 -0.000 0.000 0.217 63 A C 2.639 179.882 177.584 -0.568 0.000 1.181 63 A CA 1.869 53.248 52.037 -1.097 0.000 0.623 63 A CB -1.134 17.446 19.000 -0.700 0.000 0.818 63 A HN 0.498 nan 8.150 nan 0.000 0.443 64 A N -0.174 122.482 122.820 -0.273 0.000 1.933 64 A HA 0.154 4.474 4.320 -0.000 0.000 0.218 64 A C 2.447 179.946 177.584 -0.141 0.000 1.175 64 A CA 2.006 53.952 52.037 -0.152 0.000 0.628 64 A CB -0.950 18.000 19.000 -0.083 0.000 0.814 64 A HN 1.123 nan 8.150 nan 0.000 0.444 65 A N -0.702 122.031 122.820 -0.145 0.000 2.070 65 A HA 0.270 4.590 4.320 -0.000 0.000 0.220 65 A C 2.052 179.590 177.584 -0.077 0.000 1.159 65 A CA 1.683 53.667 52.037 -0.089 0.000 0.656 65 A CB -0.526 18.436 19.000 -0.063 0.000 0.800 65 A HN 1.104 nan 8.150 nan 0.000 0.453 66 A N -1.983 120.753 122.820 -0.138 0.000 2.387 66 A HA 0.569 4.889 4.320 -0.000 0.000 0.234 66 A C 1.235 178.794 177.584 -0.041 0.000 1.253 66 A CA 0.931 52.938 52.037 -0.050 0.000 0.894 66 A CB -0.768 18.254 19.000 0.037 0.000 0.963 66 A HN 1.934 nan 8.150 nan 0.000 0.508 67 A N -1.485 121.288 122.820 -0.079 0.000 2.791 67 A HA -0.070 4.250 4.320 -0.000 0.000 0.292 67 A C 1.556 179.125 177.584 -0.026 0.000 1.487 67 A CA 1.215 53.227 52.037 -0.042 0.000 0.760 67 A CB -2.033 16.962 19.000 -0.008 0.000 1.031 67 A HN 1.878 nan 8.150 nan 0.000 0.503 68 A N -0.823 121.939 122.820 -0.096 0.000 2.121 68 A HA 0.422 4.742 4.320 -0.000 0.000 0.218 68 A C 2.691 180.296 177.584 0.036 0.000 1.154 68 A CA 1.899 53.920 52.037 -0.026 0.000 0.679 68 A CB -0.882 17.979 19.000 -0.232 0.000 0.795 68 A HN 2.909 nan 8.150 nan 0.000 0.458 69 G N 0.052 108.869 108.800 0.028 0.000 2.583 69 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.292 69 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.292 69 G C -0.041 174.946 174.900 0.145 0.000 1.203 69 G CA 0.227 45.370 45.100 0.071 0.000 0.987 69 G HN 0.751 nan 8.290 nan 0.000 0.554 70 N N 0.810 119.587 118.700 0.128 0.000 2.468 70 N HA 0.417 5.157 4.740 -0.000 0.000 0.265 70 N C 0.081 175.608 175.510 0.028 0.000 1.199 70 N CA -0.249 52.896 53.050 0.158 0.000 0.928 70 N CB 0.544 39.096 38.487 0.107 0.000 1.059 70 N HN 0.449 nan 8.380 nan 0.000 0.467 71 L N 1.768 122.881 121.223 -0.182 0.000 2.307 71 L HA 0.270 4.610 4.340 -0.000 0.000 0.282 71 L C 1.578 178.376 176.870 -0.120 0.000 1.051 71 L CA -0.354 54.332 54.840 -0.256 0.000 0.804 71 L CB 1.426 43.149 42.059 -0.561 0.000 1.197 71 L HN 0.716 nan 8.230 nan 0.000 0.431 72 T N -2.529 111.994 114.554 -0.051 0.000 2.990 72 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 72 T C 0.306 174.997 174.700 -0.014 0.000 1.039 72 T CA -0.196 61.895 62.100 -0.015 0.000 1.036 72 T CB 0.293 69.162 68.868 0.001 0.000 0.994 72 T HN 0.516 nan 8.240 nan 0.000 0.489 73 C N 0.273 119.560 119.300 -0.022 0.000 3.082 73 C HA 0.831 5.291 4.460 -0.000 0.000 0.324 73 C C -1.616 173.366 174.990 -0.014 0.000 1.210 73 C CA -1.132 57.879 59.018 -0.012 0.000 1.366 73 C CB 1.017 28.753 27.740 -0.005 0.000 1.756 73 C HN 0.689 nan 8.230 nan 0.000 0.485 74 I N 4.022 124.588 120.570 -0.006 0.000 2.894 74 I HA 0.850 5.020 4.170 -0.000 0.000 0.302 74 I C -1.328 174.794 176.117 0.007 0.000 1.188 74 I CA -0.399 60.901 61.300 0.000 0.000 1.014 74 I CB 2.034 40.032 38.000 -0.002 0.000 1.242 74 I HN 0.588 nan 8.210 nan 0.000 0.430 75 V N 5.718 125.639 119.914 0.012 0.000 3.147 75 V HA 0.941 5.061 4.120 -0.000 0.000 0.306 75 V C -1.294 174.812 176.094 0.019 0.000 1.209 75 V CA -0.140 62.169 62.300 0.014 0.000 1.023 75 V CB 2.112 33.941 31.823 0.010 0.000 1.059 75 V HN 0.912 nan 8.190 nan 0.000 0.435 76 A N 5.696 128.529 122.820 0.022 0.000 2.386 76 A HA 0.924 5.244 4.320 -0.000 0.000 0.311 76 A C -1.402 176.197 177.584 0.025 0.000 1.068 76 A CA -0.593 51.460 52.037 0.027 0.000 0.743 76 A CB 1.439 20.458 19.000 0.032 0.000 1.258 76 A HN 0.655 nan 8.150 nan 0.000 0.429 77 I N 2.087 122.674 120.570 0.027 0.000 2.466 77 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 77 I C 0.793 176.928 176.117 0.030 0.000 1.026 77 I CA -0.244 61.071 61.300 0.025 0.000 1.078 77 I CB 1.128 39.140 38.000 0.020 0.000 1.249 77 I HN 0.797 nan 8.210 nan 0.000 0.429 78 G N 5.029 113.846 108.800 0.029 0.000 2.476 78 G HA2 0.277 4.237 3.960 -0.000 0.000 0.269 78 G HA3 0.277 4.237 3.960 -0.000 0.000 0.269 78 G C 0.271 175.188 174.900 0.029 0.000 1.195 78 G CA -0.395 44.724 45.100 0.032 0.000 0.843 78 G HN 0.743 nan 8.290 nan 0.000 0.545 79 N N -0.353 118.366 118.700 0.032 0.000 2.263 79 N HA 0.013 4.753 4.740 -0.000 0.000 0.239 79 N C 0.272 175.794 175.510 0.020 0.000 1.317 79 N CA 0.178 53.245 53.050 0.028 0.000 0.909 79 N CB 0.032 38.540 38.487 0.035 0.000 1.171 79 N HN 0.765 nan 8.380 nan 0.000 0.492 80 E N -1.833 118.377 120.200 0.017 0.000 2.360 80 E HA -0.292 4.058 4.350 -0.000 0.000 0.238 80 E C -0.787 175.819 176.600 0.010 0.000 1.186 80 E CA 0.609 57.016 56.400 0.012 0.000 0.719 80 E CB -1.862 27.843 29.700 0.009 0.000 1.236 80 E HN 0.700 nan 8.360 nan 0.000 0.386 81 N N -1.291 117.416 118.700 0.012 0.000 2.741 81 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 81 N C 0.601 176.117 175.510 0.010 0.000 1.115 81 N CA 1.408 54.464 53.050 0.010 0.000 0.724 81 N CB -0.774 37.718 38.487 0.008 0.000 1.090 81 N HN 0.444 nan 8.380 nan 0.000 0.558 82 R N 0.055 120.562 120.500 0.013 0.000 2.236 82 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 82 R C 1.658 177.965 176.300 0.013 0.000 1.036 82 R CA 0.797 56.905 56.100 0.013 0.000 1.001 82 R CB -0.101 30.208 30.300 0.015 0.000 0.896 82 R HN 0.445 nan 8.270 nan 0.000 0.464 83 G N 1.422 110.230 108.800 0.013 0.000 2.562 83 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.250 83 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.250 83 G C -0.068 174.841 174.900 0.015 0.000 1.269 83 G CA -0.435 44.672 45.100 0.012 0.000 0.919 83 G HN 0.177 nan 8.290 nan 0.000 0.574 84 I N 1.182 121.760 120.570 0.013 0.000 2.598 84 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 84 I C 0.599 176.727 176.117 0.017 0.000 1.140 84 I CA 0.269 61.578 61.300 0.015 0.000 1.420 84 I CB 0.240 38.247 38.000 0.012 0.000 1.387 84 I HN 0.337 nan 8.210 nan 0.000 0.553 85 L N 6.040 127.275 121.223 0.020 0.000 2.333 85 L HA 0.382 4.722 4.340 -0.000 0.000 0.280 85 L C 0.184 177.067 176.870 0.022 0.000 1.004 85 L CA -0.528 54.326 54.840 0.023 0.000 0.820 85 L CB 1.669 43.744 42.059 0.028 0.000 1.247 85 L HN 0.518 nan 8.230 nan 0.000 0.416 86 S N 3.573 119.285 115.700 0.021 0.000 2.562 86 S HA 0.193 4.663 4.470 -0.000 0.000 0.281 86 S C -2.080 172.534 174.600 0.023 0.000 1.333 86 S CA -0.775 57.437 58.200 0.020 0.000 1.052 86 S CB 0.293 63.504 63.200 0.018 0.000 0.884 86 S HN 0.412 nan 8.310 nan 0.000 0.506 87 P HA 0.115 nan 4.420 nan 0.000 0.268 87 P C 0.365 177.679 177.300 0.023 0.000 1.205 87 P CA -0.490 62.625 63.100 0.025 0.000 0.771 87 P CB -0.082 31.632 31.700 0.024 0.000 0.858 88 C N 0.861 120.176 119.300 0.025 0.000 2.705 88 C HA 0.433 4.893 4.460 -0.000 0.000 0.348 88 C C 2.373 177.374 174.990 0.019 0.000 1.386 88 C CA 0.396 59.428 59.018 0.023 0.000 2.361 88 C CB -0.758 26.997 27.740 0.024 0.000 2.486 88 C HN 0.744 nan 8.230 nan 0.000 0.728 89 G N 0.071 108.880 108.800 0.016 0.000 2.442 89 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 89 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 89 G C 1.777 176.684 174.900 0.012 0.000 1.141 89 G CA 0.945 46.053 45.100 0.014 0.000 0.763 89 G HN 0.974 nan 8.290 nan 0.000 0.554 90 R N -0.446 120.060 120.500 0.010 0.000 2.083 90 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 90 R C 2.594 178.900 176.300 0.010 0.000 1.137 90 R CA 1.847 57.951 56.100 0.006 0.000 0.951 90 R CB -0.725 29.575 30.300 0.001 0.000 0.851 90 R HN 0.357 nan 8.270 nan 0.000 0.434 91 C N 0.321 119.630 119.300 0.015 0.000 2.429 91 C HA -0.018 4.442 4.460 -0.000 0.000 0.277 91 C C 2.650 177.654 174.990 0.024 0.000 1.262 91 C CA 0.773 59.803 59.018 0.021 0.000 1.733 91 C CB -0.994 26.761 27.740 0.024 0.000 2.010 91 C HN 0.547 nan 8.230 nan 0.000 0.483 92 R N 0.349 120.862 120.500 0.021 0.000 2.091 92 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 92 R C 2.253 178.565 176.300 0.020 0.000 1.136 92 R CA 1.796 57.909 56.100 0.021 0.000 0.959 92 R CB -0.409 29.902 30.300 0.018 0.000 0.856 92 R HN 0.499 nan 8.270 nan 0.000 0.437 93 Q N 0.617 120.425 119.800 0.014 0.000 2.046 93 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 93 Q C 2.002 178.007 176.000 0.009 0.000 0.975 93 Q CA 1.643 57.451 55.803 0.009 0.000 0.836 93 Q CB -0.070 28.671 28.738 0.005 0.000 0.896 93 Q HN 0.145 nan 8.270 nan 0.000 0.428 94 V N 0.512 120.433 119.914 0.011 0.000 2.343 94 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 94 V C 2.319 178.428 176.094 0.026 0.000 1.051 94 V CA 1.677 63.983 62.300 0.010 0.000 1.036 94 V CB -0.644 31.187 31.823 0.013 0.000 0.654 94 V HN 0.356 nan 8.190 nan 0.000 0.451 95 L N -0.751 120.500 121.223 0.047 0.000 2.017 95 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 95 L C 2.482 179.391 176.870 0.065 0.000 1.073 95 L CA 1.402 56.291 54.840 0.081 0.000 0.745 95 L CB -0.630 41.470 42.059 0.069 0.000 0.894 95 L HN 0.339 nan 8.230 nan 0.000 0.432 96 L N -0.153 121.092 121.223 0.036 0.000 2.042 96 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 96 L C 1.982 178.856 176.870 0.007 0.000 1.076 96 L CA 1.943 56.798 54.840 0.025 0.000 0.749 96 L CB -0.645 41.423 42.059 0.016 0.000 0.893 96 L HN 0.212 nan 8.230 nan 0.000 0.432 97 D N -0.913 119.483 120.400 -0.007 0.000 2.194 97 D HA -0.064 4.576 4.640 -0.000 0.000 0.204 97 D C 2.195 178.455 176.300 -0.067 0.000 0.964 97 D CA 1.376 55.358 54.000 -0.029 0.000 0.846 97 D CB 0.117 40.901 40.800 -0.027 0.000 0.962 97 D HN 0.390 nan 8.370 nan 0.000 0.490 98 L N -0.822 120.343 121.223 -0.097 0.000 2.515 98 L HA 0.103 4.443 4.340 -0.000 0.000 0.223 98 L C 0.368 176.948 176.870 -0.483 0.000 1.079 98 L CA 0.440 55.124 54.840 -0.261 0.000 0.857 98 L CB 0.476 42.378 42.059 -0.262 0.000 1.050 98 L HN 0.020 nan 8.230 nan 0.000 0.476 99 H N -0.004 119.062 119.070 -0.006 0.000 2.439 99 H HA 0.198 4.754 4.556 -0.000 0.000 0.228 99 H C -1.847 173.482 175.328 0.002 0.000 1.423 99 H CA -1.283 54.764 56.048 -0.002 0.000 1.386 99 H CB 0.821 30.584 29.762 0.001 0.000 1.641 99 H HN -0.017 nan 8.280 nan 0.000 0.508 100 P HA -0.088 nan 4.420 nan 0.000 0.221 100 P C 1.559 178.889 177.300 0.051 0.000 1.145 100 P CA 0.950 64.077 63.100 0.045 0.000 0.795 100 P CB 0.083 31.794 31.700 0.019 0.000 0.775 101 G N -0.675 108.165 108.800 0.065 0.000 2.985 101 G HA2 0.044 4.004 3.960 -0.000 0.000 0.209 101 G HA3 0.044 4.004 3.960 -0.000 0.000 0.209 101 G C 0.613 175.541 174.900 0.047 0.000 1.165 101 G CA -0.261 44.869 45.100 0.051 0.000 0.776 101 G HN 0.281 nan 8.290 nan 0.000 0.541 102 I N 0.482 121.088 120.570 0.060 0.000 2.720 102 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 102 I C -0.122 176.010 176.117 0.024 0.000 1.090 102 I CA -0.407 60.914 61.300 0.035 0.000 1.384 102 I CB 0.902 38.923 38.000 0.035 0.000 1.420 102 I HN -0.068 nan 8.210 nan 0.000 0.575 103 K N 5.313 125.721 120.400 0.013 0.000 2.156 103 K HA 0.709 5.029 4.320 -0.000 0.000 0.250 103 K C -1.048 175.558 176.600 0.010 0.000 0.955 103 K CA -0.779 55.515 56.287 0.012 0.000 0.855 103 K CB 1.853 34.358 32.500 0.009 0.000 1.101 103 K HN 0.611 nan 8.250 nan 0.000 0.434 104 A N 2.700 125.527 122.820 0.012 0.000 2.342 104 A HA 0.524 4.844 4.320 -0.000 0.000 0.323 104 A C -0.438 177.152 177.584 0.010 0.000 1.125 104 A CA -0.817 51.227 52.037 0.012 0.000 0.785 104 A CB 0.356 19.365 19.000 0.015 0.000 1.221 104 A HN 0.712 nan 8.150 nan 0.000 0.463 105 I N 2.886 123.461 120.570 0.009 0.000 2.396 105 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 105 I C 0.177 176.300 176.117 0.011 0.000 1.056 105 I CA -0.092 61.213 61.300 0.009 0.000 1.365 105 I CB 0.904 38.908 38.000 0.007 0.000 1.407 105 I HN 0.559 nan 8.210 nan 0.000 0.509 106 V N 3.053 122.973 119.914 0.010 0.000 3.158 106 V HA 0.563 4.683 4.120 -0.000 0.000 0.311 106 V C -0.571 175.529 176.094 0.009 0.000 1.181 106 V CA -1.248 61.058 62.300 0.011 0.000 1.054 106 V CB 1.908 33.738 31.823 0.011 0.000 1.085 106 V HN 0.545 nan 8.190 nan 0.000 0.446 107 K N 1.733 122.139 120.400 0.010 0.000 2.205 107 K HA 0.395 4.714 4.320 -0.000 0.000 0.279 107 K C -0.575 176.029 176.600 0.008 0.000 1.027 107 K CA -0.385 55.907 56.287 0.008 0.000 0.932 107 K CB 0.913 33.418 32.500 0.009 0.000 1.032 107 K HN 0.994 nan 8.250 nan 0.000 0.466 108 D N 0.492 120.896 120.400 0.007 0.000 2.440 108 D HA -0.055 4.585 4.640 -0.000 0.000 0.269 108 D C 0.970 177.273 176.300 0.006 0.000 1.249 108 D CA -0.401 53.602 54.000 0.006 0.000 1.055 108 D CB 0.206 41.009 40.800 0.005 0.000 1.104 108 D HN 0.360 nan 8.370 nan 0.000 0.561 109 S N -1.364 114.339 115.700 0.005 0.000 2.442 109 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 109 S C 0.873 175.476 174.600 0.005 0.000 1.007 109 S CA 0.936 59.139 58.200 0.005 0.000 0.965 109 S CB -0.393 62.810 63.200 0.005 0.000 0.773 109 S HN 0.472 nan 8.310 nan 0.000 0.504 110 D N 1.096 121.498 120.400 0.004 0.000 2.340 110 D HA 0.248 4.888 4.640 -0.000 0.000 0.220 110 D C 1.454 177.756 176.300 0.004 0.000 1.039 110 D CA 0.786 54.789 54.000 0.004 0.000 0.866 110 D CB 0.058 40.860 40.800 0.004 0.000 0.913 110 D HN 0.615 nan 8.370 nan 0.000 0.523 111 G N 0.882 109.685 108.800 0.005 0.000 2.141 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.242 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.242 111 G C 0.253 175.156 174.900 0.005 0.000 0.982 111 G CA -0.212 44.891 45.100 0.005 0.000 0.662 111 G HN 0.175 nan 8.290 nan 0.000 0.527 112 Q N 0.154 119.957 119.800 0.005 0.000 2.222 112 Q HA 0.454 4.794 4.340 -0.000 0.000 0.252 112 Q C -2.468 173.535 176.000 0.005 0.000 0.926 112 Q CA -1.948 53.858 55.803 0.004 0.000 0.899 112 Q CB 1.514 30.254 28.738 0.004 0.000 1.250 112 Q HN 0.181 nan 8.270 nan 0.000 0.441 113 P HA 0.066 nan 4.420 nan 0.000 0.268 113 P C -0.588 176.715 177.300 0.005 0.000 1.204 113 P CA 0.244 63.347 63.100 0.005 0.000 0.768 113 P CB 0.636 32.339 31.700 0.004 0.000 0.842 114 T N 1.653 116.210 114.554 0.005 0.000 2.952 114 T HA 0.648 4.998 4.350 -0.000 0.000 0.305 114 T C -1.344 173.360 174.700 0.006 0.000 1.064 114 T CA -0.601 61.502 62.100 0.005 0.000 1.008 114 T CB 0.568 69.439 68.868 0.006 0.000 1.078 114 T HN 0.263 nan 8.240 nan 0.000 0.459 115 A N 3.667 126.490 122.820 0.006 0.000 2.276 115 A HA 0.709 5.029 4.320 -0.000 0.000 0.300 115 A C 0.120 177.708 177.584 0.007 0.000 1.235 115 A CA -0.519 51.521 52.037 0.006 0.000 0.867 115 A CB 0.011 19.014 19.000 0.005 0.000 1.137 115 A HN 1.294 nan 8.150 nan 0.000 0.527 116 V N 1.085 121.004 119.914 0.009 0.000 2.680 116 V HA 0.884 5.004 4.120 -0.000 0.000 0.309 116 V C 0.507 176.608 176.094 0.012 0.000 1.052 116 V CA -0.273 62.033 62.300 0.010 0.000 0.908 116 V CB 1.079 32.908 31.823 0.010 0.000 1.001 116 V HN 1.249 nan 8.190 nan 0.000 0.431 117 G N 2.246 111.053 108.800 0.012 0.000 2.353 117 G HA2 0.257 4.217 3.960 -0.000 0.000 0.239 117 G HA3 0.257 4.217 3.960 -0.000 0.000 0.239 117 G C 0.507 175.417 174.900 0.016 0.000 1.295 117 G CA 0.165 45.274 45.100 0.015 0.000 0.884 117 G HN 1.059 nan 8.290 nan 0.000 0.537 118 I N 1.671 122.253 120.570 0.021 0.000 2.335 118 I HA -0.173 3.997 4.170 -0.000 0.000 0.251 118 I C 2.720 178.848 176.117 0.019 0.000 1.129 118 I CA 1.348 62.661 61.300 0.022 0.000 1.402 118 I CB -0.072 37.947 38.000 0.031 0.000 1.069 118 I HN 0.627 nan 8.210 nan 0.000 0.424 119 R N -0.013 120.497 120.500 0.017 0.000 2.120 119 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 119 R C 1.990 178.297 176.300 0.012 0.000 1.123 119 R CA 1.440 57.548 56.100 0.013 0.000 0.975 119 R CB -0.314 29.993 30.300 0.012 0.000 0.866 119 R HN 0.355 nan 8.270 nan 0.000 0.446 120 E N 0.477 120.684 120.200 0.012 0.000 2.265 120 E HA -0.112 4.238 4.350 -0.000 0.000 0.196 120 E C 1.427 178.034 176.600 0.011 0.000 0.996 120 E CA 0.804 57.210 56.400 0.010 0.000 0.832 120 E CB 0.075 29.781 29.700 0.010 0.000 0.756 120 E HN 0.303 nan 8.360 nan 0.000 0.491 121 L N -0.466 120.765 121.223 0.012 0.000 2.529 121 L HA 0.137 4.477 4.340 -0.000 0.000 0.223 121 L C 0.416 177.293 176.870 0.012 0.000 1.113 121 L CA 0.159 55.007 54.840 0.013 0.000 0.861 121 L CB 0.336 42.404 42.059 0.015 0.000 1.012 121 L HN 0.043 nan 8.230 nan 0.000 0.461 122 L N 1.893 123.122 121.223 0.011 0.000 2.637 122 L HA 0.328 4.668 4.340 -0.000 0.000 0.241 122 L C -2.130 174.745 176.870 0.008 0.000 1.398 122 L CA -1.389 53.457 54.840 0.010 0.000 0.895 122 L CB 0.737 42.802 42.059 0.010 0.000 1.183 122 L HN -0.052 nan 8.230 nan 0.000 0.497 123 P HA 0.190 nan 4.420 nan 0.000 0.274 123 P C 0.130 177.433 177.300 0.006 0.000 1.246 123 P CA -0.200 62.904 63.100 0.007 0.000 0.795 123 P CB 1.099 32.803 31.700 0.007 0.000 1.006 124 S N 0.000 115.703 115.700 0.005 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.203 58.200 0.004 0.000 1.107 124 S CB 0.000 63.202 63.200 0.004 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517