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 2z4m_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.637 177.584 0.088 0.000 1.274 1 A CA 0.000 52.076 52.037 0.065 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 R N -0.823 119.737 120.500 0.100 0.000 2.522 2 R HA 0.254 4.594 4.340 -0.000 0.000 0.373 2 R C 0.014 176.439 176.300 0.208 0.000 1.062 2 R CA 0.381 56.562 56.100 0.134 0.000 1.167 2 R CB -0.108 30.259 30.300 0.113 0.000 1.378 2 R HN 1.270 nan 8.270 nan 0.000 0.662 3 Y N 1.122 121.440 120.300 0.029 0.000 2.736 3 Y HA -0.474 4.076 4.550 -0.000 0.000 0.479 3 Y C -0.038 175.873 175.900 0.018 0.000 1.110 3 Y CA 2.565 60.677 58.100 0.021 0.000 2.900 3 Y CB -1.087 37.382 38.460 0.015 0.000 1.048 3 Y HN 0.245 nan 8.280 nan 0.000 0.588 4 L N -0.628 120.611 121.223 0.027 0.000 3.755 4 L HA 0.115 4.455 4.340 -0.000 0.000 0.587 4 L C 0.179 176.876 176.870 -0.290 0.000 1.235 4 L CA 1.317 56.116 54.840 -0.069 0.000 0.876 4 L CB -2.167 39.868 42.059 -0.040 0.000 1.431 4 L HN 1.149 nan 8.230 nan 0.000 0.840 5 G N -0.048 108.549 108.800 -0.338 0.000 2.650 5 G HA2 0.725 4.685 3.960 -0.000 0.000 0.310 5 G HA3 0.725 4.685 3.960 -0.000 0.000 0.310 5 G C -3.054 171.881 174.900 0.058 0.000 1.270 5 G CA -0.338 44.557 45.100 -0.342 0.000 0.810 5 G HN 0.139 nan 8.290 nan 0.000 0.493 6 P HA 0.175 nan 4.420 nan 0.000 0.264 6 P C 0.349 177.808 177.300 0.265 0.000 1.537 6 P CA 0.125 63.320 63.100 0.158 0.000 1.189 6 P CB 0.782 32.538 31.700 0.093 0.000 1.687 7 K N 1.586 122.125 120.400 0.231 0.000 2.218 7 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 7 K C 1.854 178.458 176.600 0.006 0.000 1.046 7 K CA 0.916 57.261 56.287 0.096 0.000 0.933 7 K CB -0.160 32.374 32.500 0.057 0.000 0.728 7 K HN 0.331 nan 8.250 nan 0.000 0.454 8 L N 1.206 122.445 121.223 0.026 0.000 2.056 8 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 8 L C 2.279 179.142 176.870 -0.011 0.000 1.078 8 L CA 1.683 56.520 54.840 -0.006 0.000 0.749 8 L CB -0.931 41.130 42.059 0.003 0.000 0.901 8 L HN 0.219 nan 8.230 nan 0.000 0.433 9 K N 0.120 120.535 120.400 0.025 0.000 2.052 9 K HA -0.240 4.080 4.320 -0.000 0.000 0.215 9 K C 2.153 178.745 176.600 -0.014 0.000 1.053 9 K CA 1.676 57.978 56.287 0.026 0.000 0.934 9 K CB -0.136 32.413 32.500 0.082 0.000 0.717 9 K HN 0.217 nan 8.250 nan 0.000 0.450 10 L N 0.213 121.403 121.223 -0.056 0.000 1.956 10 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 10 L C 2.577 179.387 176.870 -0.099 0.000 1.073 10 L CA 1.803 56.573 54.840 -0.117 0.000 0.762 10 L CB -0.973 40.946 42.059 -0.232 0.000 0.889 10 L HN 0.238 nan 8.230 nan 0.000 0.433 11 S N -0.472 115.164 115.700 -0.105 0.000 2.368 11 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 11 S C 2.037 176.589 174.600 -0.081 0.000 1.044 11 S CA 1.506 59.642 58.200 -0.107 0.000 1.062 11 S CB -0.344 62.786 63.200 -0.116 0.000 0.931 11 S HN 0.326 nan 8.310 nan 0.000 0.440 12 R N 0.446 120.911 120.500 -0.058 0.000 2.105 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 12 R C 2.540 178.817 176.300 -0.038 0.000 1.135 12 R CA 1.460 57.535 56.100 -0.042 0.000 0.967 12 R CB -0.309 29.976 30.300 -0.025 0.000 0.861 12 R HN 0.202 nan 8.270 nan 0.000 0.442 13 R N 1.480 121.957 120.500 -0.039 0.000 2.073 13 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 13 R C 1.793 178.066 176.300 -0.046 0.000 1.134 13 R CA 1.657 57.737 56.100 -0.034 0.000 0.952 13 R CB -0.252 30.028 30.300 -0.033 0.000 0.850 13 R HN 0.101 nan 8.270 nan 0.000 0.433 14 E N -0.959 119.204 120.200 -0.062 0.000 2.152 14 E HA 0.058 4.407 4.350 -0.000 0.000 0.192 14 E C 1.363 177.927 176.600 -0.059 0.000 0.983 14 E CA 1.257 57.617 56.400 -0.066 0.000 0.818 14 E CB -0.226 29.425 29.700 -0.082 0.000 0.758 14 E HN 0.603 nan 8.360 nan 0.000 0.467 15 G N 0.066 108.830 108.800 -0.061 0.000 2.195 15 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.224 15 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.224 15 G C 0.557 175.415 174.900 -0.069 0.000 0.990 15 G CA 0.448 45.516 45.100 -0.055 0.000 0.639 15 G HN 0.304 nan 8.290 nan 0.000 0.514 16 T N 0.267 114.766 114.554 -0.092 0.000 2.907 16 T HA 0.552 4.902 4.350 -0.000 0.000 0.290 16 T C -1.337 173.255 174.700 -0.180 0.000 1.066 16 T CA -0.390 61.635 62.100 -0.125 0.000 1.012 16 T CB 2.210 71.005 68.868 -0.121 0.000 1.184 16 T HN 0.097 nan 8.240 nan 0.000 0.522 17 D N 2.121 122.362 120.400 -0.265 0.000 2.365 17 D HA 0.130 4.770 4.640 -0.000 0.000 0.237 17 D C 0.362 176.314 176.300 -0.580 0.000 1.190 17 D CA -0.461 53.324 54.000 -0.359 0.000 0.867 17 D CB 0.638 41.216 40.800 -0.370 0.000 1.050 17 D HN 0.147 nan 8.370 nan 0.000 0.491 18 L N 4.807 125.808 121.223 -0.370 0.000 2.693 18 L HA 0.049 4.389 4.340 -0.000 0.000 0.242 18 L C 0.678 177.457 176.870 -0.152 0.000 1.157 18 L CA 0.189 54.861 54.840 -0.280 0.000 0.929 18 L CB -1.808 40.161 42.059 -0.151 0.000 1.103 18 L HN 0.461 nan 8.230 nan 0.000 0.430 19 F N -2.920 116.979 119.950 -0.086 0.000 2.973 19 F HA -0.305 4.222 4.527 -0.000 0.000 0.299 19 F C 1.551 177.279 175.800 -0.120 0.000 0.737 19 F CA 0.291 58.242 58.000 -0.082 0.000 1.151 19 F CB -2.237 36.702 39.000 -0.102 0.000 1.440 19 F HN 0.086 nan 8.300 nan 0.000 0.367 20 L N -1.126 120.089 121.223 -0.013 0.000 2.353 20 L HA -0.134 4.206 4.340 -0.000 0.000 0.220 20 L C 1.616 178.485 176.870 -0.001 0.000 1.133 20 L CA 1.613 56.430 54.840 -0.038 0.000 0.798 20 L CB -0.263 41.751 42.059 -0.075 0.000 0.922 20 L HN 0.080 nan 8.230 nan 0.000 0.445 21 K N -0.580 119.832 120.400 0.020 0.000 3.309 21 K HA 0.185 4.505 4.320 -0.000 0.000 0.187 21 K C 0.412 177.054 176.600 0.070 0.000 1.085 21 K CA -0.000 56.309 56.287 0.037 0.000 0.867 21 K CB 0.400 32.911 32.500 0.018 0.000 0.846 21 K HN -0.233 nan 8.250 nan 0.000 0.522 22 S N 0.407 116.181 115.700 0.124 0.000 3.077 22 S HA 0.037 4.507 4.470 -0.000 0.000 0.244 22 S C 0.852 175.531 174.600 0.132 0.000 1.013 22 S CA 0.286 58.598 58.200 0.187 0.000 1.121 22 S CB -0.619 62.763 63.200 0.302 0.000 0.847 22 S HN 0.579 nan 8.310 nan 0.000 0.514 23 G N 0.988 109.840 108.800 0.087 0.000 2.684 23 G HA2 0.276 4.236 3.960 -0.000 0.000 0.255 23 G HA3 0.276 4.236 3.960 -0.000 0.000 0.255 23 G C 1.285 176.219 174.900 0.056 0.000 1.219 23 G CA -0.229 44.909 45.100 0.064 0.000 0.901 23 G HN 0.279 nan 8.290 nan 0.000 0.548 24 V N 0.390 120.328 119.914 0.040 0.000 2.221 24 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 24 V C 2.095 178.206 176.094 0.029 0.000 1.043 24 V CA 2.285 64.604 62.300 0.031 0.000 0.996 24 V CB -1.339 30.497 31.823 0.021 0.000 0.636 24 V HN 0.886 nan 8.190 nan 0.000 0.454 25 R N 1.798 122.312 120.500 0.023 0.000 3.213 25 R HA 0.630 4.970 4.340 -0.000 0.000 0.188 25 R C 1.020 177.331 176.300 0.019 0.000 0.931 25 R CA 0.291 56.402 56.100 0.018 0.000 1.218 25 R CB -1.200 29.108 30.300 0.013 0.000 0.742 25 R HN 1.608 nan 8.270 nan 0.000 0.484 26 A N -0.956 121.871 122.820 0.012 0.000 5.226 26 A HA -0.191 4.129 4.320 -0.000 0.000 0.286 26 A C 0.052 177.638 177.584 0.004 0.000 2.103 26 A CA 0.855 52.897 52.037 0.008 0.000 0.716 26 A CB -2.151 16.855 19.000 0.011 0.000 1.182 26 A HN 1.533 nan 8.150 nan 0.000 0.350 27 I N 0.217 120.787 120.570 -0.000 0.000 7.863 27 I HA -0.005 4.165 4.170 -0.000 0.000 0.126 27 I C -0.084 176.019 176.117 -0.024 0.000 1.842 27 I CA 1.996 63.289 61.300 -0.013 0.000 2.048 27 I CB -1.576 36.426 38.000 0.005 0.000 3.719 27 I HN 2.338 nan 8.210 nan 0.000 0.172 28 D N 3.280 123.657 120.400 -0.038 0.000 10.852 28 D HA -0.179 4.461 4.640 -0.000 0.000 0.361 28 D C -0.091 176.196 176.300 -0.022 0.000 3.101 28 D CA 1.046 55.024 54.000 -0.036 0.000 2.575 28 D CB -0.364 40.415 40.800 -0.035 0.000 1.168 28 D HN 1.366 nan 8.370 nan 0.000 0.953 29 T N 0.304 114.847 114.554 -0.020 0.000 0.541 29 T HA -0.152 4.198 4.350 -0.000 0.000 0.774 29 T C 0.692 175.386 174.700 -0.010 0.000 0.992 29 T CA 1.834 63.926 62.100 -0.013 0.000 4.077 29 T CB -0.880 67.983 68.868 -0.009 0.000 2.303 29 T HN 1.195 nan 8.240 nan 0.000 0.398 30 K N -1.646 118.750 120.400 -0.007 0.000 3.193 30 K HA -0.232 4.088 4.320 -0.000 0.000 0.294 30 K C 0.818 177.415 176.600 -0.005 0.000 1.185 30 K CA 1.777 58.062 56.287 -0.004 0.000 0.866 30 K CB -2.303 30.196 32.500 -0.002 0.000 1.227 30 K HN 1.279 nan 8.250 nan 0.000 0.467 31 C N -5.741 113.554 119.300 -0.007 0.000 4.794 31 C HA 0.403 4.863 4.460 -0.000 0.000 0.378 31 C C 0.212 175.196 174.990 -0.010 0.000 1.797 31 C CA -0.218 58.795 59.018 -0.008 0.000 1.852 31 C CB 0.124 27.857 27.740 -0.011 0.000 2.730 31 C HN 0.332 nan 8.230 nan 0.000 0.580 32 K N 0.339 120.732 120.400 -0.011 0.000 3.161 32 K HA -0.173 4.147 4.320 -0.000 0.000 0.270 32 K C -0.349 176.241 176.600 -0.016 0.000 1.115 32 K CA 0.715 56.995 56.287 -0.011 0.000 0.789 32 K CB -1.803 30.693 32.500 -0.007 0.000 1.256 32 K HN 0.892 nan 8.250 nan 0.000 0.492 33 I N 1.622 122.178 120.570 -0.023 0.000 2.880 33 I HA 0.050 4.220 4.170 -0.000 0.000 0.296 33 I C 0.546 176.646 176.117 -0.028 0.000 1.220 33 I CA 0.846 62.127 61.300 -0.032 0.000 1.435 33 I CB 0.282 38.255 38.000 -0.045 0.000 1.339 33 I HN 0.517 nan 8.210 nan 0.000 0.583 34 E N 3.969 124.151 120.200 -0.030 0.000 2.393 34 E HA -0.277 4.073 4.350 -0.000 0.000 0.169 34 E C -0.626 175.964 176.600 -0.016 0.000 1.591 34 E CA 1.440 57.825 56.400 -0.025 0.000 0.661 34 E CB -1.068 28.615 29.700 -0.029 0.000 1.097 34 E HN 0.818 nan 8.360 nan 0.000 0.356 35 Q N 0.131 119.924 119.800 -0.012 0.000 2.024 35 Q HA 0.596 4.936 4.340 -0.000 0.000 0.155 35 Q C -0.913 175.088 176.000 0.001 0.000 0.584 35 Q CA 0.678 56.478 55.803 -0.005 0.000 0.855 35 Q CB 0.751 29.486 28.738 -0.005 0.000 1.073 35 Q HN 0.651 nan 8.270 nan 0.000 0.313 36 A N 0.584 123.405 122.820 0.002 0.000 2.741 36 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 36 A C -2.521 175.068 177.584 0.008 0.000 1.153 36 A CA -0.917 51.127 52.037 0.011 0.000 0.816 36 A CB 0.750 19.760 19.000 0.016 0.000 1.396 36 A HN 0.112 nan 8.150 nan 0.000 0.407 37 P HA 0.002 nan 4.420 nan 0.000 0.224 37 P C 0.929 178.237 177.300 0.014 0.000 1.142 37 P CA 2.027 65.130 63.100 0.006 0.000 0.778 37 P CB 0.395 32.097 31.700 0.003 0.000 0.764 38 G N -1.750 107.061 108.800 0.019 0.000 2.663 38 G HA2 0.295 4.255 3.960 -0.000 0.000 0.299 38 G HA3 0.295 4.255 3.960 -0.000 0.000 0.299 38 G C 0.163 175.067 174.900 0.007 0.000 1.372 38 G CA -0.059 45.051 45.100 0.016 0.000 0.781 38 G HN -0.050 nan 8.290 nan 0.000 0.491 39 Q N -0.950 118.834 119.800 -0.027 0.000 2.112 39 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 39 Q C 1.396 177.354 176.000 -0.071 0.000 0.987 39 Q CA 2.614 58.365 55.803 -0.086 0.000 0.858 39 Q CB -0.283 28.352 28.738 -0.171 0.000 0.905 39 Q HN 0.540 nan 8.270 nan 0.000 0.420 40 H N -0.911 118.161 119.070 0.003 0.000 2.553 40 H HA 0.281 4.837 4.556 -0.000 0.000 0.265 40 H C 1.764 177.093 175.328 0.001 0.000 0.964 40 H CA 0.570 56.620 56.048 0.003 0.000 1.156 40 H CB -0.010 29.755 29.762 0.004 0.000 1.411 40 H HN 0.536 nan 8.280 nan 0.000 0.558 41 G N 0.909 109.776 108.800 0.113 0.000 2.532 41 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.222 41 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.222 41 G C 1.894 176.824 174.900 0.050 0.000 1.102 41 G CA 0.972 46.110 45.100 0.062 0.000 0.742 41 G HN 0.466 nan 8.290 nan 0.000 0.577 42 A N -0.198 122.659 122.820 0.061 0.000 2.093 42 A HA -0.033 4.287 4.320 -0.000 0.000 0.222 42 A C 1.689 179.293 177.584 0.033 0.000 1.162 42 A CA 0.922 52.985 52.037 0.044 0.000 0.655 42 A CB -0.128 18.905 19.000 0.055 0.000 0.805 42 A HN 0.265 nan 8.150 nan 0.000 0.461 43 R N -0.277 120.244 120.500 0.034 0.000 2.500 43 R HA 0.333 4.673 4.340 -0.000 0.000 0.277 43 R C -0.141 176.161 176.300 0.003 0.000 1.026 43 R CA -0.421 55.683 56.100 0.007 0.000 1.058 43 R CB 0.608 30.896 30.300 -0.020 0.000 1.078 43 R HN 0.255 nan 8.270 nan 0.000 0.509 44 K N 4.048 124.445 120.400 -0.004 0.000 2.356 44 K HA 0.230 4.550 4.320 -0.000 0.000 0.243 44 K C -1.821 174.775 176.600 -0.008 0.000 1.072 44 K CA -1.295 54.989 56.287 -0.005 0.000 1.014 44 K CB 0.500 32.998 32.500 -0.004 0.000 1.523 44 K HN 0.412 nan 8.250 nan 0.000 0.455 45 P HA 0.170 nan 4.420 nan 0.000 0.274 45 P C -0.977 176.320 177.300 -0.005 0.000 1.246 45 P CA -0.464 62.631 63.100 -0.009 0.000 0.795 45 P CB 0.860 32.555 31.700 -0.008 0.000 1.006 46 R N 0.920 121.418 120.500 -0.003 0.000 2.215 46 R HA 0.339 4.679 4.340 -0.000 0.000 0.337 46 R C -0.235 176.068 176.300 0.005 0.000 1.010 46 R CA -0.988 55.112 56.100 0.000 0.000 0.871 46 R CB 0.410 30.711 30.300 0.001 0.000 1.134 46 R HN 0.354 nan 8.270 nan 0.000 0.477 47 L N 3.129 124.353 121.223 0.001 0.000 2.410 47 L HA 0.060 4.400 4.340 -0.000 0.000 0.273 47 L C 0.283 177.160 176.870 0.012 0.000 1.144 47 L CA 0.427 55.269 54.840 0.003 0.000 0.863 47 L CB 0.894 42.943 42.059 -0.016 0.000 1.140 47 L HN 0.633 nan 8.230 nan 0.000 0.463 48 S N 1.937 117.658 115.700 0.035 0.000 2.600 48 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 48 S C 0.898 175.527 174.600 0.048 0.000 1.325 48 S CA -0.112 58.119 58.200 0.052 0.000 1.002 48 S CB 0.602 63.855 63.200 0.087 0.000 0.921 48 S HN 0.776 nan 8.310 nan 0.000 0.554 49 D N 0.257 120.689 120.400 0.052 0.000 2.154 49 D HA -0.275 4.365 4.640 -0.000 0.000 0.190 49 D C 1.641 177.969 176.300 0.046 0.000 1.003 49 D CA 2.270 56.294 54.000 0.040 0.000 0.849 49 D CB -0.375 40.454 40.800 0.048 0.000 0.942 49 D HN 0.731 nan 8.370 nan 0.000 0.446 50 Y N 0.567 120.859 120.300 -0.013 0.000 2.053 50 Y HA -0.175 4.375 4.550 -0.000 0.000 0.277 50 Y C 2.329 178.221 175.900 -0.015 0.000 1.159 50 Y CA 2.543 60.635 58.100 -0.013 0.000 1.125 50 Y CB -0.976 37.480 38.460 -0.005 0.000 0.969 50 Y HN 0.020 nan 8.280 nan 0.000 0.492 51 G N 0.256 108.944 108.800 -0.187 0.000 2.547 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 51 G C 1.690 176.433 174.900 -0.262 0.000 1.140 51 G CA 2.214 47.148 45.100 -0.275 0.000 0.760 51 G HN 0.445 nan 8.290 nan 0.000 0.583 52 V N 1.033 120.853 119.914 -0.157 0.000 2.231 52 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 52 V C 2.911 178.904 176.094 -0.168 0.000 1.054 52 V CA 2.623 64.850 62.300 -0.123 0.000 1.015 52 V CB -1.064 30.715 31.823 -0.072 0.000 0.638 52 V HN 0.557 nan 8.190 nan 0.000 0.444 53 Q N -0.317 119.361 119.800 -0.204 0.000 2.135 53 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 53 Q C 2.337 178.181 176.000 -0.259 0.000 0.981 53 Q CA 1.554 57.230 55.803 -0.212 0.000 0.856 53 Q CB -0.395 28.230 28.738 -0.188 0.000 0.902 53 Q HN 0.529 nan 8.270 nan 0.000 0.425 54 L N 0.993 121.977 121.223 -0.398 0.000 2.027 54 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 54 L C 2.371 179.109 176.870 -0.220 0.000 1.074 54 L CA 1.803 56.424 54.840 -0.366 0.000 0.745 54 L CB -0.397 41.317 42.059 -0.575 0.000 0.898 54 L HN 0.153 nan 8.230 nan 0.000 0.433 55 R N 0.252 120.636 120.500 -0.192 0.000 2.070 55 R HA -0.242 4.098 4.340 -0.000 0.000 0.233 55 R C 2.207 178.434 176.300 -0.121 0.000 1.137 55 R CA 1.841 57.863 56.100 -0.131 0.000 0.945 55 R CB -0.323 29.915 30.300 -0.104 0.000 0.845 55 R HN 0.378 nan 8.270 nan 0.000 0.430 56 E N 0.676 120.805 120.200 -0.118 0.000 2.049 56 E HA -0.263 4.087 4.350 -0.000 0.000 0.198 56 E C 1.731 178.262 176.600 -0.115 0.000 1.007 56 E CA 1.815 58.159 56.400 -0.095 0.000 0.809 56 E CB -0.170 29.480 29.700 -0.083 0.000 0.749 56 E HN 0.127 nan 8.360 nan 0.000 0.450 57 K N 0.211 120.522 120.400 -0.149 0.000 2.032 57 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 57 K C 2.197 178.653 176.600 -0.239 0.000 1.048 57 K CA 1.942 58.118 56.287 -0.185 0.000 0.927 57 K CB -0.342 32.042 32.500 -0.193 0.000 0.712 57 K HN 0.132 nan 8.250 nan 0.000 0.441 58 Q N 1.276 120.965 119.800 -0.185 0.000 2.096 58 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 58 Q C 2.061 177.955 176.000 -0.177 0.000 0.982 58 Q CA 1.955 57.653 55.803 -0.174 0.000 0.850 58 Q CB -0.133 28.534 28.738 -0.119 0.000 0.901 58 Q HN 0.362 nan 8.270 nan 0.000 0.422 59 K N -0.608 119.707 120.400 -0.141 0.000 1.971 59 K HA -0.172 4.148 4.320 -0.000 0.000 0.221 59 K C 1.892 178.431 176.600 -0.101 0.000 1.050 59 K CA 1.777 57.998 56.287 -0.111 0.000 0.967 59 K CB -0.827 31.625 32.500 -0.079 0.000 0.733 59 K HN 0.195 nan 8.250 nan 0.000 0.445 60 V N 1.821 121.684 119.914 -0.085 0.000 2.527 60 V HA -0.288 3.832 4.120 -0.000 0.000 0.255 60 V C 2.412 178.455 176.094 -0.085 0.000 1.081 60 V CA 1.920 64.210 62.300 -0.018 0.000 1.092 60 V CB -0.489 31.324 31.823 -0.016 0.000 0.673 60 V HN 0.401 nan 8.190 nan 0.000 0.470 61 R N 0.162 120.469 120.500 -0.322 0.000 2.056 61 R HA -0.075 4.264 4.340 -0.000 0.000 0.227 61 R C 2.471 178.683 176.300 -0.147 0.000 1.149 61 R CA 1.708 57.541 56.100 -0.445 0.000 0.937 61 R CB -0.394 29.555 30.300 -0.584 0.000 0.835 61 R HN 0.664 nan 8.270 nan 0.000 0.430 62 R N 0.534 120.946 120.500 -0.146 0.000 2.341 62 R HA -0.062 4.277 4.340 -0.000 0.000 0.213 62 R C 1.898 178.140 176.300 -0.096 0.000 1.082 62 R CA 1.023 57.044 56.100 -0.131 0.000 1.017 62 R CB -0.482 29.696 30.300 -0.203 0.000 0.860 62 R HN 0.312 nan 8.270 nan 0.000 0.473 63 I N 0.087 120.633 120.570 -0.040 0.000 2.353 63 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 63 I C 1.076 177.078 176.117 -0.190 0.000 1.119 63 I CA 1.216 62.462 61.300 -0.089 0.000 1.417 63 I CB -0.023 37.949 38.000 -0.048 0.000 1.078 63 I HN 0.093 nan 8.210 nan 0.000 0.421 64 Y N 0.363 120.632 120.300 -0.052 0.000 2.485 64 Y HA 0.313 4.863 4.550 -0.000 0.000 0.260 64 Y C 1.834 177.735 175.900 0.003 0.000 1.173 64 Y CA 0.268 58.358 58.100 -0.015 0.000 1.252 64 Y CB 0.205 38.676 38.460 0.018 0.000 1.123 64 Y HN 0.241 nan 8.280 nan 0.000 0.524 65 G N 0.182 109.034 108.800 0.086 0.000 2.353 65 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.258 65 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.258 65 G C 0.433 175.397 174.900 0.105 0.000 1.013 65 G CA 0.323 45.462 45.100 0.066 0.000 0.622 65 G HN 0.458 nan 8.290 nan 0.000 0.535 66 V N 0.217 120.230 119.914 0.165 0.000 2.644 66 V HA 0.518 4.638 4.120 -0.000 0.000 0.305 66 V C 1.256 177.432 176.094 0.136 0.000 1.053 66 V CA -0.154 62.266 62.300 0.200 0.000 1.186 66 V CB 0.626 32.650 31.823 0.335 0.000 0.895 66 V HN 0.439 nan 8.190 nan 0.000 0.490 67 L N 2.347 123.660 121.223 0.149 0.000 2.490 67 L HA 0.368 4.708 4.340 -0.000 0.000 0.245 67 L C 1.806 178.784 176.870 0.181 0.000 1.185 67 L CA -0.121 54.795 54.840 0.126 0.000 0.813 67 L CB 0.343 42.472 42.059 0.117 0.000 1.233 67 L HN 0.880 nan 8.230 nan 0.000 0.489 68 E N 0.693 120.991 120.200 0.164 0.000 2.012 68 E HA -0.289 4.061 4.350 -0.000 0.000 0.211 68 E C 1.975 178.737 176.600 0.270 0.000 1.029 68 E CA 1.927 58.468 56.400 0.235 0.000 0.867 68 E CB -0.164 29.641 29.700 0.175 0.000 0.790 68 E HN 0.445 nan 8.360 nan 0.000 0.482 69 R N 0.773 121.373 120.500 0.166 0.000 2.179 69 R HA -0.275 4.065 4.340 -0.000 0.000 0.238 69 R C 2.491 178.850 176.300 0.099 0.000 1.119 69 R CA 2.762 58.928 56.100 0.111 0.000 0.915 69 R CB -1.417 28.921 30.300 0.063 0.000 0.870 69 R HN 0.543 nan 8.270 nan 0.000 0.432 70 Q N -1.463 118.387 119.800 0.084 0.000 2.133 70 Q HA -0.231 4.109 4.340 -0.000 0.000 0.208 70 Q C 2.025 178.045 176.000 0.033 0.000 0.991 70 Q CA 2.253 58.054 55.803 -0.002 0.000 0.867 70 Q CB -0.389 28.375 28.738 0.044 0.000 0.911 70 Q HN 0.450 nan 8.270 nan 0.000 0.417 71 F N 0.873 120.900 119.950 0.128 0.000 2.051 71 F HA -0.194 4.333 4.527 -0.000 0.000 0.296 71 F C 2.436 178.427 175.800 0.318 0.000 1.122 71 F CA 2.018 60.195 58.000 0.296 0.000 1.201 71 F CB -0.608 38.525 39.000 0.223 0.000 0.978 71 F HN 0.026 nan 8.300 nan 0.000 0.472 72 R N 0.762 121.430 120.500 0.280 0.000 2.179 72 R HA -0.320 4.020 4.340 -0.000 0.000 0.238 72 R C 1.955 178.299 176.300 0.075 0.000 1.119 72 R CA 2.718 58.946 56.100 0.213 0.000 0.915 72 R CB -1.141 29.212 30.300 0.089 0.000 0.870 72 R HN 0.393 nan 8.270 nan 0.000 0.432 73 N N -1.198 117.489 118.700 -0.021 0.000 2.096 73 N HA -0.238 4.502 4.740 -0.000 0.000 0.195 73 N C 1.546 177.015 175.510 -0.068 0.000 1.017 73 N CA 1.948 54.946 53.050 -0.087 0.000 0.870 73 N CB -0.515 37.870 38.487 -0.169 0.000 1.024 73 N HN 0.289 nan 8.380 nan 0.000 0.434 74 Y N -0.102 120.156 120.300 -0.070 0.000 2.114 74 Y HA -0.278 4.272 4.550 -0.000 0.000 0.282 74 Y C 2.313 178.144 175.900 -0.115 0.000 1.165 74 Y CA 1.370 59.402 58.100 -0.112 0.000 1.148 74 Y CB -1.128 37.232 38.460 -0.167 0.000 0.972 74 Y HN 0.224 nan 8.280 nan 0.000 0.504 75 Y N 1.025 121.288 120.300 -0.062 0.000 2.128 75 Y HA -0.273 4.277 4.550 -0.000 0.000 0.284 75 Y C 2.228 178.121 175.900 -0.012 0.000 1.154 75 Y CA 1.907 59.983 58.100 -0.039 0.000 1.149 75 Y CB -0.611 37.914 38.460 0.108 0.000 0.976 75 Y HN 0.007 nan 8.280 nan 0.000 0.505 76 K N -0.306 119.955 120.400 -0.231 0.000 2.127 76 K HA -0.292 4.028 4.320 -0.000 0.000 0.208 76 K C 2.065 178.505 176.600 -0.266 0.000 1.047 76 K CA 1.947 58.045 56.287 -0.315 0.000 0.927 76 K CB -0.195 32.222 32.500 -0.138 0.000 0.716 76 K HN 0.365 nan 8.250 nan 0.000 0.450 77 E N 0.603 120.710 120.200 -0.155 0.000 2.076 77 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 77 E C 1.759 178.287 176.600 -0.120 0.000 0.979 77 E CA 1.181 57.521 56.400 -0.100 0.000 0.807 77 E CB -0.118 29.571 29.700 -0.018 0.000 0.761 77 E HN 0.251 nan 8.360 nan 0.000 0.454 78 A N 0.953 123.695 122.820 -0.129 0.000 1.948 78 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 78 A C 2.419 179.913 177.584 -0.150 0.000 1.177 78 A CA 2.328 54.299 52.037 -0.109 0.000 0.636 78 A CB -1.052 17.916 19.000 -0.053 0.000 0.815 78 A HN 0.405 nan 8.150 nan 0.000 0.449 79 A N 0.608 123.252 122.820 -0.294 0.000 1.872 79 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 79 A C 2.189 179.681 177.584 -0.153 0.000 1.187 79 A CA 1.533 53.420 52.037 -0.250 0.000 0.614 79 A CB -0.515 18.233 19.000 -0.421 0.000 0.826 79 A HN 0.707 nan 8.150 nan 0.000 0.442 80 R N -0.251 120.154 120.500 -0.158 0.000 2.152 80 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 80 R C 0.255 176.512 176.300 -0.072 0.000 1.117 80 R CA 0.402 56.441 56.100 -0.102 0.000 0.981 80 R CB -0.892 29.350 30.300 -0.097 0.000 0.870 80 R HN 0.379 nan 8.270 nan 0.000 0.451 81 L N 2.578 123.758 121.223 -0.072 0.000 2.490 81 L HA 0.041 4.381 4.340 -0.000 0.000 0.274 81 L C 0.768 177.614 176.870 -0.039 0.000 1.201 81 L CA 0.150 54.960 54.840 -0.049 0.000 0.869 81 L CB 0.673 42.705 42.059 -0.045 0.000 1.123 81 L HN 0.263 nan 8.230 nan 0.000 0.484 82 K N 2.254 122.637 120.400 -0.029 0.000 2.720 82 K HA 0.010 4.330 4.320 -0.000 0.000 0.206 82 K C 0.649 177.238 176.600 -0.018 0.000 1.000 82 K CA 0.028 56.302 56.287 -0.022 0.000 1.067 82 K CB -0.212 32.278 32.500 -0.017 0.000 0.861 82 K HN 0.796 nan 8.250 nan 0.000 0.492 83 G N 0.609 109.396 108.800 -0.021 0.000 3.251 83 G HA2 0.087 4.047 3.960 -0.000 0.000 0.248 83 G HA3 0.087 4.047 3.960 -0.000 0.000 0.248 83 G C -1.359 173.534 174.900 -0.013 0.000 1.320 83 G CA -0.785 44.305 45.100 -0.016 0.000 0.982 83 G HN 0.225 nan 8.290 nan 0.000 0.575 84 N N -0.272 118.423 118.700 -0.008 0.000 2.420 84 N HA 0.106 4.846 4.740 -0.000 0.000 0.262 84 N C 1.346 176.860 175.510 0.007 0.000 1.144 84 N CA -0.002 53.050 53.050 0.003 0.000 0.952 84 N CB 0.760 39.249 38.487 0.003 0.000 1.081 84 N HN 0.287 nan 8.380 nan 0.000 0.480 85 T N 2.949 117.515 114.554 0.021 0.000 2.665 85 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 85 T C 1.829 176.563 174.700 0.057 0.000 1.035 85 T CA 1.554 63.676 62.100 0.038 0.000 1.151 85 T CB -0.616 68.308 68.868 0.093 0.000 0.862 85 T HN 0.780 nan 8.240 nan 0.000 0.438 86 G N 1.439 110.278 108.800 0.065 0.000 2.628 86 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 86 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 86 G C 1.448 176.362 174.900 0.024 0.000 1.240 86 G CA 1.060 46.196 45.100 0.060 0.000 0.792 86 G HN 0.434 nan 8.290 nan 0.000 0.593 87 E N 0.829 121.031 120.200 0.003 0.000 2.058 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 87 E C 2.535 179.114 176.600 -0.036 0.000 0.997 87 E CA 1.173 57.559 56.400 -0.023 0.000 0.801 87 E CB -0.315 29.367 29.700 -0.030 0.000 0.746 87 E HN 0.248 nan 8.360 nan 0.000 0.450 88 N N 1.050 119.734 118.700 -0.027 0.000 2.096 88 N HA -0.215 4.525 4.740 -0.000 0.000 0.195 88 N C 1.850 177.325 175.510 -0.059 0.000 1.017 88 N CA 0.969 53.996 53.050 -0.038 0.000 0.870 88 N CB -0.589 37.879 38.487 -0.031 0.000 1.024 88 N HN 0.176 nan 8.380 nan 0.000 0.434 89 L N 0.834 122.031 121.223 -0.045 0.000 1.973 89 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 89 L C 1.961 178.744 176.870 -0.144 0.000 1.073 89 L CA 1.427 56.218 54.840 -0.081 0.000 0.746 89 L CB -0.931 41.116 42.059 -0.020 0.000 0.891 89 L HN 0.048 nan 8.230 nan 0.000 0.433 90 L N 0.046 121.211 121.223 -0.096 0.000 2.013 90 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 90 L C 2.805 179.591 176.870 -0.140 0.000 1.073 90 L CA 2.179 56.949 54.840 -0.116 0.000 0.753 90 L CB -2.304 39.726 42.059 -0.048 0.000 0.890 90 L HN 0.468 nan 8.230 nan 0.000 0.432 91 A N -0.146 122.606 122.820 -0.114 0.000 1.859 91 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 91 A C 2.266 179.789 177.584 -0.102 0.000 1.198 91 A CA 1.591 53.568 52.037 -0.100 0.000 0.629 91 A CB -0.815 18.138 19.000 -0.079 0.000 0.830 91 A HN 0.332 nan 8.150 nan 0.000 0.446 92 L N -0.642 120.494 121.223 -0.146 0.000 2.081 92 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 92 L C 2.619 179.285 176.870 -0.339 0.000 1.080 92 L CA 1.661 56.380 54.840 -0.201 0.000 0.754 92 L CB -1.275 40.650 42.059 -0.223 0.000 0.893 92 L HN 0.436 nan 8.230 nan 0.000 0.433 93 L N -0.590 120.374 121.223 -0.432 0.000 1.994 93 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 93 L C 2.447 179.211 176.870 -0.177 0.000 1.071 93 L CA 1.194 55.692 54.840 -0.571 0.000 0.745 93 L CB -0.406 41.093 42.059 -0.934 0.000 0.892 93 L HN 0.175 nan 8.230 nan 0.000 0.431 94 E N 0.201 120.402 120.200 0.001 0.000 2.333 94 E HA -0.137 4.213 4.350 -0.000 0.000 0.198 94 E C 1.971 178.712 176.600 0.235 0.000 1.007 94 E CA 0.938 57.483 56.400 0.242 0.000 0.845 94 E CB -0.117 29.690 29.700 0.177 0.000 0.766 94 E HN 0.390 nan 8.360 nan 0.000 0.507 95 G N -0.075 108.785 108.800 0.100 0.000 2.650 95 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 95 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 95 G C 0.362 175.309 174.900 0.078 0.000 1.136 95 G CA -0.322 44.816 45.100 0.063 0.000 0.789 95 G HN 0.082 nan 8.290 nan 0.000 0.536 96 R N 0.335 120.907 120.500 0.120 0.000 2.458 96 R HA 0.114 4.454 4.340 -0.000 0.000 0.303 96 R C 1.271 177.696 176.300 0.208 0.000 1.013 96 R CA -0.617 55.589 56.100 0.175 0.000 1.026 96 R CB 0.888 31.312 30.300 0.208 0.000 0.948 96 R HN 0.152 nan 8.270 nan 0.000 0.417 97 L N 4.395 125.753 121.223 0.226 0.000 1.971 97 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 97 L C 1.908 178.893 176.870 0.192 0.000 1.072 97 L CA 2.395 57.360 54.840 0.209 0.000 0.758 97 L CB -0.585 41.604 42.059 0.216 0.000 0.889 97 L HN 0.784 nan 8.230 nan 0.000 0.433 98 D N -1.303 119.210 120.400 0.189 0.000 2.203 98 D HA -0.289 4.351 4.640 -0.000 0.000 0.199 98 D C 1.795 178.211 176.300 0.193 0.000 0.997 98 D CA 1.863 55.968 54.000 0.175 0.000 0.863 98 D CB -0.847 40.048 40.800 0.160 0.000 0.928 98 D HN 0.602 nan 8.370 nan 0.000 0.458 99 N N 0.244 119.075 118.700 0.218 0.000 2.148 99 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 99 N C 1.836 177.512 175.510 0.277 0.000 1.031 99 N CA 1.860 55.054 53.050 0.240 0.000 0.848 99 N CB -0.169 38.505 38.487 0.311 0.000 1.005 99 N HN 0.051 nan 8.380 nan 0.000 0.427 100 V N 0.388 120.463 119.914 0.269 0.000 2.250 100 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 100 V C 2.401 178.617 176.094 0.202 0.000 1.060 100 V CA 1.757 64.219 62.300 0.270 0.000 1.030 100 V CB -0.852 31.122 31.823 0.253 0.000 0.643 100 V HN 0.215 nan 8.190 nan 0.000 0.445 101 V N -0.731 119.316 119.914 0.221 0.000 2.250 101 V HA -0.363 3.757 4.120 -0.000 0.000 0.250 101 V C 2.252 178.453 176.094 0.178 0.000 1.060 101 V CA 2.853 65.309 62.300 0.260 0.000 1.030 101 V CB -0.841 31.144 31.823 0.270 0.000 0.643 101 V HN 0.699 nan 8.190 nan 0.000 0.445 102 Y N 1.417 121.758 120.300 0.069 0.000 2.151 102 Y HA -0.225 4.325 4.550 -0.000 0.000 0.284 102 Y C 2.488 178.342 175.900 -0.076 0.000 1.166 102 Y CA 1.709 59.811 58.100 0.003 0.000 1.163 102 Y CB -0.209 38.245 38.460 -0.010 0.000 0.974 102 Y HN 0.099 nan 8.280 nan 0.000 0.511 103 R N 0.054 120.492 120.500 -0.104 0.000 2.346 103 R HA 0.034 4.374 4.340 -0.000 0.000 0.199 103 R C 0.383 176.472 176.300 -0.351 0.000 1.015 103 R CA 0.709 56.663 56.100 -0.244 0.000 1.058 103 R CB -0.296 30.006 30.300 0.003 0.000 0.921 103 R HN 0.481 nan 8.270 nan 0.000 0.475 104 M N -0.731 118.621 119.600 -0.414 0.000 2.876 104 M HA 0.193 4.673 4.480 -0.000 0.000 0.367 104 M C 0.691 176.467 176.300 -0.875 0.000 1.242 104 M CA -0.104 54.826 55.300 -0.618 0.000 0.889 104 M CB 1.531 33.738 32.600 -0.655 0.000 1.353 104 M HN 0.292 nan 8.290 nan 0.000 0.511 105 G N 0.859 109.307 108.800 -0.586 0.000 2.708 105 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.229 105 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.229 105 G C 0.072 174.835 174.900 -0.228 0.000 1.236 105 G CA -0.132 44.714 45.100 -0.424 0.000 0.749 105 G HN 0.394 nan 8.290 nan 0.000 0.515 106 F N 2.490 122.385 119.950 -0.092 0.000 2.642 106 F HA 0.393 4.920 4.527 -0.000 0.000 0.371 106 F C 1.534 177.322 175.800 -0.019 0.000 1.120 106 F CA 0.873 58.847 58.000 -0.043 0.000 1.331 106 F CB -0.708 38.282 39.000 -0.017 0.000 1.044 106 F HN 1.661 nan 8.300 nan 0.000 0.594 107 G N 0.748 109.672 108.800 0.205 0.000 2.870 107 G HA2 0.181 4.141 3.960 -0.000 0.000 0.685 107 G HA3 0.181 4.141 3.960 -0.000 0.000 0.685 107 G C 0.421 175.407 174.900 0.144 0.000 1.556 107 G CA -0.297 44.899 45.100 0.159 0.000 1.042 107 G HN 1.219 nan 8.290 nan 0.000 0.592 108 A N 1.111 124.019 122.820 0.148 0.000 1.862 108 A HA 0.594 4.914 4.320 -0.000 0.000 0.211 108 A C 1.824 179.595 177.584 0.312 0.000 1.220 108 A CA 2.504 54.634 52.037 0.156 0.000 0.616 108 A CB -0.401 18.661 19.000 0.105 0.000 0.878 108 A HN 2.484 nan 8.150 nan 0.000 0.453 109 T N -4.406 110.291 114.554 0.239 0.000 2.942 109 T HA 0.493 4.843 4.350 -0.000 0.000 0.289 109 T C 0.681 175.366 174.700 -0.025 0.000 1.044 109 T CA -0.680 61.493 62.100 0.122 0.000 1.023 109 T CB 1.460 70.350 68.868 0.038 0.000 1.123 109 T HN 0.251 nan 8.240 nan 0.000 0.512 110 R N 0.444 120.689 120.500 -0.426 0.000 2.105 110 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 110 R C 2.517 178.774 176.300 -0.072 0.000 1.135 110 R CA 1.476 57.379 56.100 -0.328 0.000 0.967 110 R CB -0.930 29.114 30.300 -0.425 0.000 0.861 110 R HN 0.822 nan 8.270 nan 0.000 0.442 111 A N 0.785 123.575 122.820 -0.050 0.000 2.066 111 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 111 A C 1.963 179.567 177.584 0.033 0.000 1.157 111 A CA 1.116 53.160 52.037 0.011 0.000 0.670 111 A CB -0.198 18.815 19.000 0.021 0.000 0.804 111 A HN 0.390 nan 8.150 nan 0.000 0.453 112 E N -0.154 120.071 120.200 0.041 0.000 2.112 112 E HA 0.026 4.376 4.350 -0.000 0.000 0.190 112 E C 2.052 178.691 176.600 0.064 0.000 0.979 112 E CA 0.743 57.173 56.400 0.051 0.000 0.814 112 E CB -0.194 29.549 29.700 0.072 0.000 0.762 112 E HN 0.503 nan 8.360 nan 0.000 0.460 113 A N 2.009 124.895 122.820 0.109 0.000 1.969 113 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 113 A C 2.173 179.819 177.584 0.102 0.000 1.169 113 A CA 1.188 53.306 52.037 0.136 0.000 0.635 113 A CB -0.565 18.563 19.000 0.213 0.000 0.810 113 A HN 0.166 nan 8.150 nan 0.000 0.445 114 R N 0.147 120.701 120.500 0.088 0.000 2.103 114 R HA -0.272 4.068 4.340 -0.000 0.000 0.234 114 R C 2.318 178.673 176.300 0.092 0.000 1.132 114 R CA 2.468 58.625 56.100 0.094 0.000 0.925 114 R CB -0.819 29.534 30.300 0.088 0.000 0.842 114 R HN 0.681 nan 8.270 nan 0.000 0.430 115 Q N 0.353 120.180 119.800 0.045 0.000 2.197 115 Q HA -0.158 4.182 4.340 -0.000 0.000 0.207 115 Q C 2.323 178.291 176.000 -0.052 0.000 0.984 115 Q CA 1.796 57.576 55.803 -0.038 0.000 0.869 115 Q CB -0.157 28.446 28.738 -0.225 0.000 0.906 115 Q HN 0.516 nan 8.270 nan 0.000 0.426 116 L N -0.551 120.665 121.223 -0.012 0.000 2.046 116 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 116 L C 2.299 179.206 176.870 0.060 0.000 1.077 116 L CA 0.912 55.756 54.840 0.006 0.000 0.747 116 L CB -0.389 41.682 42.059 0.021 0.000 0.896 116 L HN 0.187 nan 8.230 nan 0.000 0.432 117 V N -1.280 118.685 119.914 0.086 0.000 2.229 117 V HA -0.280 3.840 4.120 -0.000 0.000 0.243 117 V C 2.589 178.748 176.094 0.109 0.000 1.042 117 V CA 1.941 64.290 62.300 0.082 0.000 1.000 117 V CB -0.830 31.049 31.823 0.093 0.000 0.637 117 V HN 0.461 nan 8.190 nan 0.000 0.446 118 S N -0.042 115.755 115.700 0.161 0.000 2.392 118 S HA -0.274 4.196 4.470 -0.000 0.000 0.232 118 S C 1.467 176.138 174.600 0.118 0.000 1.041 118 S CA 1.908 60.201 58.200 0.154 0.000 1.026 118 S CB -0.573 62.748 63.200 0.202 0.000 0.845 118 S HN 0.793 nan 8.310 nan 0.000 0.465 119 H N 0.978 120.056 119.070 0.013 0.000 2.770 119 H HA 0.422 4.978 4.556 -0.000 0.000 0.315 119 H C 0.607 175.930 175.328 -0.007 0.000 1.127 119 H CA 0.013 56.064 56.048 0.005 0.000 1.155 119 H CB -0.466 29.300 29.762 0.006 0.000 1.397 119 H HN 0.311 nan 8.280 nan 0.000 0.538 120 K N -0.472 119.970 120.400 0.069 0.000 2.914 120 K HA -0.269 4.051 4.320 -0.000 0.000 0.253 120 K C 1.000 177.608 176.600 0.014 0.000 0.986 120 K CA 0.702 57.003 56.287 0.024 0.000 0.730 120 K CB -1.152 31.352 32.500 0.006 0.000 1.228 120 K HN 0.577 nan 8.250 nan 0.000 0.483 121 A N -0.115 122.720 122.820 0.026 0.000 2.278 121 A HA 0.193 4.513 4.320 -0.000 0.000 0.212 121 A C 0.420 177.963 177.584 -0.067 0.000 1.213 121 A CA 0.179 52.205 52.037 -0.018 0.000 0.840 121 A CB 0.092 19.085 19.000 -0.012 0.000 0.866 121 A HN 0.210 nan 8.150 nan 0.000 0.489 122 I N -1.535 119.002 120.570 -0.055 0.000 3.042 122 I HA 0.631 4.801 4.170 -0.000 0.000 0.310 122 I C -0.390 175.677 176.117 -0.083 0.000 1.117 122 I CA -0.951 60.299 61.300 -0.083 0.000 1.003 122 I CB 1.605 39.577 38.000 -0.047 0.000 1.228 122 I HN 0.293 nan 8.210 nan 0.000 0.443 123 M N 3.175 122.721 119.600 -0.091 0.000 2.325 123 M HA 0.578 5.058 4.480 -0.000 0.000 0.285 123 M C -2.281 173.970 176.300 -0.082 0.000 1.119 123 M CA -0.398 54.849 55.300 -0.089 0.000 0.959 123 M CB 2.102 34.661 32.600 -0.068 0.000 1.737 123 M HN 0.236 nan 8.290 nan 0.000 0.486 124 V N 4.815 124.659 119.914 -0.117 0.000 2.448 124 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 124 V C -0.145 175.921 176.094 -0.046 0.000 1.025 124 V CA -0.532 61.712 62.300 -0.094 0.000 0.859 124 V CB 1.504 33.204 31.823 -0.205 0.000 0.988 124 V HN 1.088 nan 8.190 nan 0.000 0.431 125 N N 3.708 122.408 118.700 -0.001 0.000 2.714 125 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 125 N C 1.041 176.554 175.510 0.006 0.000 1.024 125 N CA 1.455 54.515 53.050 0.017 0.000 0.726 125 N CB -0.929 37.578 38.487 0.033 0.000 0.908 125 N HN 1.538 nan 8.380 nan 0.000 0.542 126 G N -1.283 107.516 108.800 -0.003 0.000 2.168 126 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 126 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 126 G C 0.065 174.957 174.900 -0.014 0.000 0.997 126 G CA 0.752 45.849 45.100 -0.006 0.000 0.708 126 G HN 0.540 nan 8.290 nan 0.000 0.520 127 R N -0.867 119.616 120.500 -0.028 0.000 2.514 127 R HA 0.593 4.933 4.340 -0.000 0.000 0.296 127 R C 0.086 176.346 176.300 -0.067 0.000 1.012 127 R CA -0.362 55.716 56.100 -0.035 0.000 0.897 127 R CB 1.858 32.144 30.300 -0.022 0.000 1.184 127 R HN 0.524 nan 8.270 nan 0.000 0.440 128 V N 4.520 124.401 119.914 -0.055 0.000 2.843 128 V HA 0.504 4.624 4.120 -0.000 0.000 0.305 128 V C -0.532 175.512 176.094 -0.084 0.000 1.065 128 V CA 0.235 62.495 62.300 -0.066 0.000 1.116 128 V CB 1.060 32.859 31.823 -0.041 0.000 0.968 128 V HN 0.489 nan 8.190 nan 0.000 0.487 129 V N 5.719 125.572 119.914 -0.102 0.000 3.114 129 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 129 V C -0.088 175.981 176.094 -0.042 0.000 1.168 129 V CA -0.270 61.964 62.300 -0.110 0.000 1.015 129 V CB 2.202 33.848 31.823 -0.294 0.000 1.050 129 V HN 0.956 nan 8.190 nan 0.000 0.433 130 N N 0.418 119.120 118.700 0.003 0.000 2.110 130 N HA 0.183 4.923 4.740 -0.000 0.000 0.230 130 N C -0.639 174.915 175.510 0.073 0.000 1.353 130 N CA -0.134 52.939 53.050 0.039 0.000 0.807 130 N CB 0.698 39.202 38.487 0.028 0.000 1.244 130 N HN 0.603 nan 8.380 nan 0.000 0.504 131 I N 1.821 122.451 120.570 0.101 0.000 2.282 131 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 131 I C 1.606 177.828 176.117 0.176 0.000 1.090 131 I CA -0.507 60.880 61.300 0.145 0.000 1.231 131 I CB 1.322 39.440 38.000 0.197 0.000 1.434 131 I HN 0.048 nan 8.210 nan 0.000 0.487 132 A N 4.123 127.033 122.820 0.149 0.000 2.042 132 A HA -0.213 4.107 4.320 -0.000 0.000 0.222 132 A C 2.151 179.853 177.584 0.197 0.000 1.167 132 A CA 2.248 54.383 52.037 0.163 0.000 0.649 132 A CB -0.465 18.623 19.000 0.146 0.000 0.809 132 A HN 0.740 nan 8.150 nan 0.000 0.457 133 S N -2.311 113.505 115.700 0.194 0.000 2.634 133 S HA 0.179 4.649 4.470 -0.000 0.000 0.221 133 S C 0.218 174.937 174.600 0.198 0.000 0.952 133 S CA -0.540 57.785 58.200 0.208 0.000 0.930 133 S CB -0.716 62.582 63.200 0.163 0.000 0.780 133 S HN 0.447 nan 8.310 nan 0.000 0.498 134 Y N 2.791 123.145 120.300 0.090 0.000 2.620 134 Y HA 0.283 4.833 4.550 -0.000 0.000 0.330 134 Y C 0.485 176.415 175.900 0.050 0.000 1.186 134 Y CA -0.203 57.933 58.100 0.060 0.000 1.467 134 Y CB 0.415 38.902 38.460 0.044 0.000 1.262 134 Y HN 0.172 nan 8.280 nan 0.000 0.550 135 Q N 4.612 124.241 119.800 -0.284 0.000 2.314 135 Q HA 0.350 4.690 4.340 -0.000 0.000 0.257 135 Q C -1.369 174.554 176.000 -0.129 0.000 0.975 135 Q CA -0.359 55.357 55.803 -0.145 0.000 0.933 135 Q CB 0.802 29.445 28.738 -0.158 0.000 1.195 135 Q HN 0.587 nan 8.270 nan 0.000 0.426 136 V N 4.331 124.219 119.914 -0.043 0.000 2.353 136 V HA 0.286 4.406 4.120 -0.000 0.000 0.264 136 V C 0.331 176.140 176.094 -0.475 0.000 1.049 136 V CA -0.418 61.778 62.300 -0.173 0.000 0.896 136 V CB 0.277 31.911 31.823 -0.315 0.000 1.025 136 V HN 0.921 nan 8.190 nan 0.000 0.475 137 S N 7.501 123.054 115.700 -0.245 0.000 2.641 137 S HA 0.520 4.990 4.470 -0.000 0.000 0.261 137 S C -2.143 172.407 174.600 -0.083 0.000 1.257 137 S CA -1.115 57.000 58.200 -0.141 0.000 0.983 137 S CB 0.963 64.151 63.200 -0.020 0.000 0.990 137 S HN 0.579 nan 8.310 nan 0.000 0.572 138 P HA 0.206 nan 4.420 nan 0.000 0.273 138 P C -0.236 177.251 177.300 0.312 0.000 1.250 138 P CA -0.058 63.348 63.100 0.509 0.000 0.793 138 P CB 0.050 31.944 31.700 0.323 0.000 1.011 139 N N -2.761 116.124 118.700 0.309 0.000 2.895 139 N HA -0.158 4.582 4.740 -0.000 0.000 0.237 139 N C -0.136 175.485 175.510 0.183 0.000 0.934 139 N CA 1.446 54.612 53.050 0.193 0.000 0.984 139 N CB -2.139 36.424 38.487 0.128 0.000 1.089 139 N HN 0.514 nan 8.380 nan 0.000 0.604 140 D N 0.603 121.130 120.400 0.212 0.000 2.419 140 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 140 D C 0.745 177.142 176.300 0.163 0.000 1.165 140 D CA 0.173 54.260 54.000 0.145 0.000 0.882 140 D CB 0.835 41.676 40.800 0.068 0.000 1.201 140 D HN 0.165 nan 8.370 nan 0.000 0.443 141 V N -0.511 119.468 119.914 0.109 0.000 2.349 141 V HA 0.413 4.533 4.120 -0.000 0.000 0.284 141 V C -0.129 176.021 176.094 0.093 0.000 1.014 141 V CA -0.985 61.377 62.300 0.103 0.000 0.826 141 V CB 1.252 33.119 31.823 0.074 0.000 1.009 141 V HN 0.179 nan 8.190 nan 0.000 0.431 142 V N 4.895 124.891 119.914 0.137 0.000 2.432 142 V HA 0.711 4.831 4.120 -0.000 0.000 0.271 142 V C 0.698 176.907 176.094 0.192 0.000 1.046 142 V CA 0.465 62.862 62.300 0.162 0.000 0.945 142 V CB 0.765 32.737 31.823 0.248 0.000 0.992 142 V HN 1.186 nan 8.190 nan 0.000 0.471 143 S N 5.055 120.794 115.700 0.066 0.000 2.627 143 S HA 0.803 5.273 4.470 -0.000 0.000 0.283 143 S C -0.951 173.520 174.600 -0.215 0.000 1.127 143 S CA -0.924 57.256 58.200 -0.034 0.000 0.863 143 S CB 2.025 65.214 63.200 -0.019 0.000 1.121 143 S HN 0.425 nan 8.310 nan 0.000 0.479 144 I N 1.466 121.838 120.570 -0.330 0.000 2.441 144 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 144 I C 0.390 176.394 176.117 -0.189 0.000 0.994 144 I CA -0.967 60.120 61.300 -0.354 0.000 1.144 144 I CB 1.464 39.142 38.000 -0.537 0.000 1.314 144 I HN 0.522 nan 8.210 nan 0.000 0.445 145 R N 4.139 124.556 120.500 -0.139 0.000 2.480 145 R HA -0.057 4.283 4.340 -0.000 0.000 0.303 145 R C 0.957 177.209 176.300 -0.080 0.000 0.985 145 R CA -0.015 56.033 56.100 -0.087 0.000 1.051 145 R CB 0.484 30.747 30.300 -0.063 0.000 0.935 145 R HN 0.613 nan 8.270 nan 0.000 0.410 146 E N 3.653 123.817 120.200 -0.061 0.000 2.187 146 E HA -0.277 4.073 4.350 -0.000 0.000 0.199 146 E C 1.074 177.649 176.600 -0.041 0.000 1.004 146 E CA 1.863 58.234 56.400 -0.049 0.000 0.813 146 E CB -0.312 29.368 29.700 -0.034 0.000 0.736 146 E HN 0.542 nan 8.360 nan 0.000 0.468 147 K N 0.202 120.581 120.400 -0.035 0.000 2.504 147 K HA 0.235 4.555 4.320 -0.000 0.000 0.195 147 K C 1.471 178.054 176.600 -0.030 0.000 1.036 147 K CA 1.230 57.502 56.287 -0.026 0.000 0.984 147 K CB 0.082 32.571 32.500 -0.019 0.000 0.788 147 K HN 0.211 nan 8.250 nan 0.000 0.488 148 A N 1.106 123.899 122.820 -0.046 0.000 2.498 148 A HA 0.110 4.430 4.320 -0.000 0.000 0.238 148 A C 1.672 179.212 177.584 -0.075 0.000 1.225 148 A CA -0.100 51.905 52.037 -0.053 0.000 0.978 148 A CB 0.023 18.989 19.000 -0.057 0.000 1.142 148 A HN 0.333 nan 8.150 nan 0.000 0.552 149 K N -0.170 120.180 120.400 -0.083 0.000 2.296 149 K HA 0.051 4.371 4.320 -0.000 0.000 0.200 149 K C 1.378 177.948 176.600 -0.051 0.000 1.048 149 K CA 1.485 57.716 56.287 -0.094 0.000 0.966 149 K CB -0.038 32.403 32.500 -0.097 0.000 0.754 149 K HN 0.029 nan 8.250 nan 0.000 0.466 150 K N 1.603 121.981 120.400 -0.037 0.000 2.404 150 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 150 K C 0.167 176.757 176.600 -0.018 0.000 1.023 150 K CA 0.040 56.314 56.287 -0.021 0.000 1.094 150 K CB -0.001 32.488 32.500 -0.017 0.000 0.841 150 K HN 0.317 nan 8.250 nan 0.000 0.523 151 Q N -0.620 119.166 119.800 -0.024 0.000 2.726 151 Q HA -0.058 4.282 4.340 -0.000 0.000 0.242 151 Q C 0.989 176.983 176.000 -0.010 0.000 1.130 151 Q CA 0.789 56.581 55.803 -0.018 0.000 1.031 151 Q CB 0.767 29.489 28.738 -0.026 0.000 1.326 151 Q HN 0.230 nan 8.270 nan 0.000 0.572 152 S N 0.257 115.953 115.700 -0.006 0.000 2.371 152 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 152 S C 1.745 176.348 174.600 0.005 0.000 1.036 152 S CA 1.047 59.246 58.200 0.000 0.000 0.965 152 S CB -0.139 63.061 63.200 0.000 0.000 0.845 152 S HN 0.679 nan 8.310 nan 0.000 0.475 153 R N 1.686 122.188 120.500 0.004 0.000 2.083 153 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 153 R C 2.171 178.487 176.300 0.026 0.000 1.137 153 R CA 1.897 58.005 56.100 0.013 0.000 0.951 153 R CB -1.806 28.499 30.300 0.008 0.000 0.851 153 R HN 0.425 nan 8.270 nan 0.000 0.434 154 V N 1.473 121.400 119.914 0.022 0.000 2.222 154 V HA -0.389 3.731 4.120 -0.000 0.000 0.252 154 V C 2.407 178.537 176.094 0.061 0.000 1.060 154 V CA 2.402 64.730 62.300 0.046 0.000 1.027 154 V CB -1.036 30.794 31.823 0.011 0.000 0.644 154 V HN 0.509 nan 8.190 nan 0.000 0.448 155 K N 2.522 122.944 120.400 0.037 0.000 2.026 155 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 155 K C 2.355 178.968 176.600 0.023 0.000 1.048 155 K CA 1.932 58.237 56.287 0.030 0.000 0.929 155 K CB -1.253 31.258 32.500 0.018 0.000 0.713 155 K HN 0.610 nan 8.250 nan 0.000 0.439 156 A N 1.815 124.648 122.820 0.021 0.000 2.084 156 A HA -0.066 4.254 4.320 -0.000 0.000 0.221 156 A C 2.401 179.997 177.584 0.020 0.000 1.161 156 A CA 1.966 54.014 52.037 0.018 0.000 0.653 156 A CB -0.576 18.435 19.000 0.018 0.000 0.802 156 A HN 0.542 nan 8.150 nan 0.000 0.457 157 A N -0.315 122.522 122.820 0.028 0.000 1.831 157 A HA 0.167 4.487 4.320 -0.000 0.000 0.213 157 A C 1.863 179.439 177.584 -0.013 0.000 1.223 157 A CA 1.215 53.265 52.037 0.022 0.000 0.604 157 A CB -0.793 18.237 19.000 0.050 0.000 0.878 157 A HN 0.401 nan 8.150 nan 0.000 0.450 158 L N 0.734 121.950 121.223 -0.011 0.000 2.263 158 L HA -0.238 4.102 4.340 -0.000 0.000 0.216 158 L C 2.372 179.215 176.870 -0.045 0.000 1.111 158 L CA 1.806 56.615 54.840 -0.051 0.000 0.773 158 L CB -0.659 41.385 42.059 -0.026 0.000 0.906 158 L HN 0.622 nan 8.230 nan 0.000 0.439 159 E N 0.809 120.997 120.200 -0.020 0.000 2.108 159 E HA -0.247 4.103 4.350 -0.000 0.000 0.203 159 E C 1.693 178.278 176.600 -0.026 0.000 1.022 159 E CA 1.920 58.310 56.400 -0.017 0.000 0.823 159 E CB -0.021 29.676 29.700 -0.004 0.000 0.744 159 E HN 0.547 nan 8.360 nan 0.000 0.456 160 L N -2.222 118.984 121.223 -0.028 0.000 2.640 160 L HA 0.390 4.730 4.340 -0.000 0.000 0.230 160 L C 2.228 179.061 176.870 -0.061 0.000 1.123 160 L CA 0.917 55.739 54.840 -0.030 0.000 0.900 160 L CB -1.292 40.762 42.059 -0.008 0.000 1.146 160 L HN 0.004 nan 8.230 nan 0.000 0.484 161 A N 2.240 125.003 122.820 -0.094 0.000 1.873 161 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 161 A C 2.319 179.821 177.584 -0.136 0.000 1.193 161 A CA 2.214 54.158 52.037 -0.155 0.000 0.629 161 A CB -0.604 18.281 19.000 -0.192 0.000 0.826 161 A HN 0.642 nan 8.150 nan 0.000 0.447 162 E N 0.468 120.604 120.200 -0.107 0.000 2.150 162 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 162 E C 1.624 178.182 176.600 -0.070 0.000 0.985 162 E CA 1.532 57.877 56.400 -0.092 0.000 0.814 162 E CB -0.640 29.015 29.700 -0.074 0.000 0.752 162 E HN 0.792 nan 8.360 nan 0.000 0.466 163 Q N 0.091 119.858 119.800 -0.056 0.000 2.500 163 Q HA 0.016 4.356 4.340 -0.000 0.000 0.213 163 Q C 0.917 176.897 176.000 -0.033 0.000 0.974 163 Q CA 0.519 56.301 55.803 -0.035 0.000 0.918 163 Q CB 0.139 28.864 28.738 -0.022 0.000 0.980 163 Q HN 0.015 nan 8.270 nan 0.000 0.505 164 R N -0.018 120.448 120.500 -0.057 0.000 2.944 164 R HA 0.215 4.555 4.340 -0.000 0.000 0.233 164 R C -0.189 176.064 176.300 -0.079 0.000 1.346 164 R CA -0.648 55.418 56.100 -0.057 0.000 1.082 164 R CB 0.705 30.956 30.300 -0.082 0.000 1.434 164 R HN -0.140 nan 8.270 nan 0.000 0.510 165 E N 0.807 120.960 120.200 -0.078 0.000 2.569 165 E HA 0.105 4.455 4.350 -0.000 0.000 0.258 165 E C -0.810 175.707 176.600 -0.139 0.000 1.390 165 E CA 0.706 57.056 56.400 -0.083 0.000 1.049 165 E CB 0.431 30.098 29.700 -0.055 0.000 1.009 165 E HN 0.312 nan 8.360 nan 0.000 0.580 166 K N 0.930 121.243 120.400 -0.145 0.000 2.468 166 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 166 K C -2.406 174.014 176.600 -0.299 0.000 0.932 166 K CA -1.841 54.315 56.287 -0.218 0.000 0.794 166 K CB 1.889 34.283 32.500 -0.177 0.000 1.241 166 K HN 0.397 nan 8.250 nan 0.000 0.428 167 P HA 0.029 nan 4.420 nan 0.000 0.277 167 P C -0.021 176.781 177.300 -0.830 0.000 1.354 167 P CA -0.253 62.197 63.100 -1.083 0.000 0.891 167 P CB 0.134 31.006 31.700 -1.380 0.000 1.058 168 T N -0.256 114.093 114.554 -0.342 0.000 3.792 168 T HA 0.179 4.529 4.350 -0.000 0.000 0.233 168 T C 0.046 174.825 174.700 0.132 0.000 0.860 168 T CA -0.521 61.548 62.100 -0.051 0.000 0.915 168 T CB -1.386 67.534 68.868 0.087 0.000 1.216 168 T HN 0.685 nan 8.240 nan 0.000 0.664 169 W N 0.901 122.112 121.300 -0.148 0.000 0.726 169 W HA 0.533 5.193 4.660 -0.000 0.000 0.191 169 W C -1.382 174.952 176.519 -0.308 0.000 0.696 169 W CA -1.528 55.691 57.345 -0.211 0.000 1.065 169 W CB -0.483 28.838 29.460 -0.232 0.000 0.766 169 W HN 0.314 nan 8.180 nan 0.000 0.369 170 L N -1.804 119.158 121.223 -0.435 0.000 2.724 170 L HA 0.673 5.013 4.340 -0.000 0.000 0.258 170 L C -0.796 175.914 176.870 -0.266 0.000 0.967 170 L CA -1.457 53.163 54.840 -0.367 0.000 0.891 170 L CB 1.272 43.034 42.059 -0.495 0.000 1.456 170 L HN -0.031 nan 8.230 nan 0.000 0.416 171 E N 0.541 120.649 120.200 -0.152 0.000 2.212 171 E HA 0.756 5.106 4.350 -0.000 0.000 0.270 171 E C -1.403 175.130 176.600 -0.111 0.000 0.956 171 E CA -1.172 55.157 56.400 -0.119 0.000 0.825 171 E CB 3.021 32.685 29.700 -0.061 0.000 1.167 171 E HN 0.563 nan 8.360 nan 0.000 0.400 172 V N 2.834 122.676 119.914 -0.120 0.000 2.559 172 V HA 0.122 4.242 4.120 -0.000 0.000 0.289 172 V C -1.526 174.522 176.094 -0.076 0.000 1.036 172 V CA -0.650 61.578 62.300 -0.120 0.000 0.887 172 V CB 1.653 33.333 31.823 -0.238 0.000 1.022 172 V HN 0.709 nan 8.190 nan 0.000 0.442 173 D N 5.932 126.323 120.400 -0.016 0.000 2.494 173 D HA 0.374 5.014 4.640 -0.000 0.000 0.217 173 D C 1.197 177.515 176.300 0.030 0.000 1.153 173 D CA 0.520 54.521 54.000 0.001 0.000 0.954 173 D CB 1.678 42.488 40.800 0.017 0.000 1.034 173 D HN 0.766 nan 8.370 nan 0.000 0.518 174 A N 3.523 126.345 122.820 0.003 0.000 1.940 174 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 174 A C 2.078 179.693 177.584 0.052 0.000 1.190 174 A CA 2.122 54.178 52.037 0.032 0.000 0.647 174 A CB -0.982 18.012 19.000 -0.009 0.000 0.821 174 A HN 0.596 nan 8.150 nan 0.000 0.457 175 G N -0.048 108.767 108.800 0.026 0.000 2.721 175 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.218 175 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.218 175 G C 1.255 176.173 174.900 0.030 0.000 1.265 175 G CA 1.446 46.559 45.100 0.021 0.000 0.796 175 G HN 0.590 nan 8.290 nan 0.000 0.620 176 K N 0.537 120.957 120.400 0.034 0.000 2.469 176 K HA 0.338 4.658 4.320 -0.000 0.000 0.201 176 K C 0.504 177.133 176.600 0.048 0.000 1.028 176 K CA -0.156 56.149 56.287 0.029 0.000 1.170 176 K CB 0.149 32.661 32.500 0.021 0.000 0.874 176 K HN 0.216 nan 8.250 nan 0.000 0.507 177 M N 0.396 120.056 119.600 0.101 0.000 2.298 177 M HA -0.194 4.286 4.480 -0.000 0.000 0.196 177 M C -0.983 175.478 176.300 0.268 0.000 0.531 177 M CA 0.898 56.323 55.300 0.208 0.000 0.459 177 M CB -2.345 30.254 32.600 -0.000 0.000 1.279 177 M HN 0.186 nan 8.290 nan 0.000 0.915 178 E N 0.509 120.843 120.200 0.223 0.000 2.250 178 E HA 0.825 5.175 4.350 -0.000 0.000 0.265 178 E C 1.016 177.733 176.600 0.196 0.000 1.033 178 E CA 0.015 56.523 56.400 0.179 0.000 0.888 178 E CB 1.782 31.532 29.700 0.084 0.000 1.151 178 E HN 0.516 nan 8.360 nan 0.000 0.412 179 G N 1.081 109.973 108.800 0.154 0.000 3.743 179 G HA2 0.164 4.124 3.960 -0.000 0.000 0.289 179 G HA3 0.164 4.124 3.960 -0.000 0.000 0.289 179 G C -0.474 174.489 174.900 0.105 0.000 2.097 179 G CA -0.501 44.654 45.100 0.091 0.000 0.624 179 G HN 0.257 nan 8.290 nan 0.000 0.402 180 T N 0.978 115.572 114.554 0.067 0.000 2.919 180 T HA 0.263 4.612 4.350 -0.000 0.000 0.302 180 T C -0.434 174.349 174.700 0.138 0.000 1.031 180 T CA 0.244 62.404 62.100 0.099 0.000 1.127 180 T CB 1.387 70.287 68.868 0.052 0.000 0.952 180 T HN 0.288 nan 8.240 nan 0.000 0.540 181 F N 3.026 123.006 119.950 0.051 0.000 2.344 181 F HA 0.345 4.872 4.527 0.000 0.000 0.344 181 F C 1.309 177.171 175.800 0.103 0.000 1.140 181 F CA -0.917 57.137 58.000 0.090 0.000 1.256 181 F CB -0.057 39.018 39.000 0.124 0.000 1.573 181 F HN 0.545 nan 8.300 nan 0.000 0.547 182 K N 1.842 122.198 120.400 -0.073 0.000 2.032 182 K HA -0.216 4.104 4.320 -0.000 0.000 0.218 182 K C 0.137 176.729 176.600 -0.013 0.000 1.054 182 K CA 2.046 58.312 56.287 -0.033 0.000 0.941 182 K CB 0.052 32.517 32.500 -0.058 0.000 0.720 182 K HN 0.543 nan 8.250 nan 0.000 0.449 183 R N -1.546 118.863 120.500 -0.153 0.000 2.789 183 R HA 0.265 4.605 4.340 -0.000 0.000 0.279 183 R C -1.559 174.636 176.300 -0.176 0.000 1.010 183 R CA -1.034 55.036 56.100 -0.050 0.000 0.855 183 R CB 0.195 30.505 30.300 0.017 0.000 1.312 183 R HN -0.284 nan 8.270 nan 0.000 0.479 184 K N 1.938 122.338 120.400 0.001 0.000 2.448 184 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 184 K C -1.978 174.387 176.600 -0.391 0.000 1.009 184 K CA -1.191 55.052 56.287 -0.073 0.000 0.995 184 K CB 0.244 32.747 32.500 0.006 0.000 0.917 184 K HN 0.521 nan 8.250 nan 0.000 0.481 185 P HA 0.050 nan 4.420 nan 0.000 0.275 185 P C 0.003 176.949 177.300 -0.590 0.000 1.276 185 P CA -0.093 62.238 63.100 -1.283 0.000 0.782 185 P CB 0.635 31.041 31.700 -2.158 0.000 0.851 186 E N 2.960 122.944 120.200 -0.360 0.000 2.418 186 E HA -0.085 4.265 4.350 -0.000 0.000 0.261 186 E C 1.353 177.844 176.600 -0.182 0.000 1.070 186 E CA 0.047 56.331 56.400 -0.195 0.000 0.931 186 E CB 0.672 30.309 29.700 -0.105 0.000 0.954 186 E HN 0.297 nan 8.360 nan 0.000 0.439 187 R N 1.788 122.218 120.500 -0.117 0.000 2.170 187 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 187 R C 1.816 178.079 176.300 -0.062 0.000 1.145 187 R CA 2.214 58.263 56.100 -0.084 0.000 0.984 187 R CB -0.147 30.120 30.300 -0.054 0.000 0.869 187 R HN 0.369 nan 8.270 nan 0.000 0.455 188 S N 0.789 116.457 115.700 -0.053 0.000 2.335 188 S HA -0.142 4.328 4.470 -0.000 0.000 0.216 188 S C 1.211 175.807 174.600 -0.006 0.000 1.032 188 S CA 1.526 59.712 58.200 -0.023 0.000 1.000 188 S CB -0.480 62.712 63.200 -0.013 0.000 0.928 188 S HN 0.696 nan 8.310 nan 0.000 0.434 189 D N 0.894 121.292 120.400 -0.004 0.000 2.371 189 D HA 0.032 4.672 4.640 -0.000 0.000 0.221 189 D C 1.312 177.648 176.300 0.059 0.000 0.986 189 D CA 0.346 54.391 54.000 0.075 0.000 0.899 189 D CB -0.110 40.799 40.800 0.181 0.000 0.902 189 D HN 0.278 nan 8.370 nan 0.000 0.530 190 L N 0.311 121.483 121.223 -0.085 0.000 2.638 190 L HA 0.172 4.512 4.340 -0.000 0.000 0.232 190 L C 0.732 177.601 176.870 -0.001 0.000 1.099 190 L CA -0.112 54.668 54.840 -0.100 0.000 0.883 190 L CB 0.117 42.016 42.059 -0.267 0.000 1.136 190 L HN 0.095 nan 8.230 nan 0.000 0.492 191 S N 0.451 116.151 115.700 0.001 0.000 2.614 191 S HA 0.466 4.936 4.470 -0.000 0.000 0.251 191 S C 0.161 174.792 174.600 0.051 0.000 1.388 191 S CA 0.074 58.287 58.200 0.021 0.000 0.973 191 S CB 1.244 64.450 63.200 0.011 0.000 0.926 191 S HN 0.413 nan 8.310 nan 0.000 0.580 192 A N -0.339 122.510 122.820 0.049 0.000 2.429 192 A HA 0.434 4.754 4.320 -0.000 0.000 0.295 192 A C -0.735 176.876 177.584 0.045 0.000 1.032 192 A CA -0.256 51.819 52.037 0.062 0.000 0.572 192 A CB -0.533 18.523 19.000 0.093 0.000 1.487 192 A HN 0.666 nan 8.150 nan 0.000 0.632 193 D N 0.853 121.280 120.400 0.045 0.000 2.395 193 D HA 0.139 4.779 4.640 -0.000 0.000 0.250 193 D C -0.133 176.186 176.300 0.031 0.000 1.203 193 D CA 0.702 54.720 54.000 0.029 0.000 0.872 193 D CB -0.092 40.719 40.800 0.020 0.000 0.941 193 D HN 0.413 nan 8.370 nan 0.000 0.504 194 I N 1.679 122.274 120.570 0.042 0.000 2.328 194 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 194 I C -1.029 175.117 176.117 0.049 0.000 1.012 194 I CA -0.856 60.473 61.300 0.047 0.000 1.195 194 I CB 0.447 38.487 38.000 0.067 0.000 1.350 194 I HN -0.211 nan 8.210 nan 0.000 0.464 195 N N 6.778 125.516 118.700 0.064 0.000 2.589 195 N HA 0.097 4.837 4.740 -0.000 0.000 0.232 195 N C 0.806 176.421 175.510 0.176 0.000 1.015 195 N CA -0.754 52.355 53.050 0.100 0.000 0.931 195 N CB 0.937 39.492 38.487 0.114 0.000 1.150 195 N HN 0.573 nan 8.380 nan 0.000 0.512 196 E N 2.658 122.937 120.200 0.132 0.000 2.058 196 E HA -0.370 3.980 4.350 -0.000 0.000 0.194 196 E C 1.357 178.046 176.600 0.148 0.000 0.997 196 E CA 1.645 58.114 56.400 0.115 0.000 0.801 196 E CB -0.964 28.785 29.700 0.082 0.000 0.746 196 E HN 0.805 nan 8.360 nan 0.000 0.450 197 H N 2.041 121.112 119.070 0.003 0.000 2.407 197 H HA -0.177 4.379 4.556 -0.000 0.000 0.293 197 H C 2.299 177.622 175.328 -0.009 0.000 1.122 197 H CA 1.765 57.817 56.048 0.006 0.000 1.232 197 H CB -1.174 28.594 29.762 0.009 0.000 1.361 197 H HN 0.271 nan 8.280 nan 0.000 0.498 198 L N 0.972 121.892 121.223 -0.505 0.000 2.013 198 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 198 L C 3.018 179.733 176.870 -0.258 0.000 1.073 198 L CA 2.118 56.650 54.840 -0.513 0.000 0.753 198 L CB -0.313 41.613 42.059 -0.221 0.000 0.890 198 L HN 0.475 nan 8.230 nan 0.000 0.432 199 I N -2.485 117.987 120.570 -0.163 0.000 2.500 199 I HA -0.109 4.061 4.170 -0.000 0.000 0.252 199 I C 2.231 178.209 176.117 -0.231 0.000 1.142 199 I CA 1.198 62.383 61.300 -0.191 0.000 1.451 199 I CB -0.524 37.387 38.000 -0.148 0.000 1.093 199 I HN 0.108 nan 8.210 nan 0.000 0.430 200 V N -0.553 119.278 119.914 -0.139 0.000 3.383 200 V HA -0.049 4.071 4.120 -0.000 0.000 0.272 200 V C 1.755 177.802 176.094 -0.078 0.000 1.181 200 V CA 1.487 63.730 62.300 -0.096 0.000 1.171 200 V CB -0.896 30.969 31.823 0.071 0.000 0.800 200 V HN 0.546 nan 8.190 nan 0.000 0.515 201 E N 0.167 120.304 120.200 -0.104 0.000 2.175 201 E HA 0.108 4.458 4.350 -0.000 0.000 0.195 201 E C 1.869 178.450 176.600 -0.032 0.000 0.934 201 E CA 0.819 57.182 56.400 -0.062 0.000 0.870 201 E CB -0.154 29.482 29.700 -0.106 0.000 0.838 201 E HN 0.509 nan 8.360 nan 0.000 0.474 202 L N 0.599 121.790 121.223 -0.053 0.000 2.261 202 L HA -0.161 4.179 4.340 -0.000 0.000 0.216 202 L C 1.245 178.195 176.870 0.133 0.000 1.114 202 L CA 1.680 56.536 54.840 0.026 0.000 0.777 202 L CB -0.457 41.581 42.059 -0.036 0.000 0.910 202 L HN 0.186 nan 8.230 nan 0.000 0.440 203 Y N -1.228 118.955 120.300 -0.195 0.000 2.496 203 Y HA 0.099 4.649 4.550 -0.000 0.000 0.313 203 Y C 1.165 176.944 175.900 -0.202 0.000 1.184 203 Y CA -0.170 57.747 58.100 -0.305 0.000 1.275 203 Y CB 0.243 38.229 38.460 -0.790 0.000 1.103 203 Y HN 0.256 nan 8.280 nan 0.000 0.513 204 S N -1.286 114.440 115.700 0.044 0.000 2.911 204 S HA 0.064 4.534 4.470 -0.000 0.000 0.261 204 S C 0.379 175.005 174.600 0.044 0.000 1.021 204 S CA -0.498 57.731 58.200 0.049 0.000 1.222 204 S CB 0.571 63.811 63.200 0.067 0.000 1.171 204 S HN 0.240 nan 8.310 nan 0.000 0.669 205 K N 0.000 120.432 120.400 0.054 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.317 56.287 0.050 0.000 0.838 205 K CB 0.000 32.550 32.500 0.084 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543