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 2e50_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAQAAKVSK KELNSXXXXX DETSEKEQQE AIEHIDEVQN EIDRLNEQAS DATA SEQUENCE EEILKVEQKY NKLRQPFFQK RSELIAKIPN FWVTTFVNHP QVSALLGEED DATA SEQUENCE EEAMHYLTRV EVTEFEDIKS GYRIDFYFDE NPYFENKVLS KEFHXXXXXX DATA SEQUENCE XSSKSTEIKW KSGKDMXXXX XXXXXXXXXX XXXXXXXXFF TWFTXXXXXX DATA SEQUENCE ADELGEVIKD DIWPNPLQYY LV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 0.829 116.529 115.700 0.000 0.000 2.359 2 S HA -0.079 4.414 4.470 0.037 0.000 0.224 2 S C 1.702 176.302 174.600 0.000 0.000 1.035 2 S CA 1.887 60.087 58.200 0.000 0.000 1.018 2 S CB -0.204 62.996 63.200 0.000 0.000 0.876 2 S HN 0.606 nan 8.310 nan 0.000 0.448 3 A N 0.925 123.745 122.820 0.000 0.000 1.930 3 A HA -0.102 4.241 4.320 0.037 0.000 0.217 3 A C 2.103 179.688 177.584 0.000 0.000 1.175 3 A CA 1.075 53.112 52.037 0.000 0.000 0.627 3 A CB -0.478 18.522 19.000 0.000 0.000 0.815 3 A HN 0.502 nan 8.150 nan 0.000 0.443 4 Q N -0.684 119.116 119.800 0.000 0.000 2.079 4 Q HA -0.123 4.239 4.340 0.037 0.000 0.200 4 Q C 2.470 178.470 176.000 0.000 0.000 0.974 4 Q CA 1.387 57.190 55.803 0.000 0.000 0.840 4 Q CB -0.359 28.379 28.738 0.000 0.000 0.898 4 Q HN 0.673 nan 8.270 nan 0.000 0.430 5 A N 1.219 124.039 122.820 0.000 0.000 1.933 5 A HA -0.113 4.229 4.320 0.037 0.000 0.218 5 A C 2.321 179.905 177.584 0.000 0.000 1.175 5 A CA 1.584 53.621 52.037 0.000 0.000 0.628 5 A CB -0.653 18.348 19.000 0.000 0.000 0.814 5 A HN 0.392 nan 8.150 nan 0.000 0.444 6 A N 0.115 122.935 122.820 0.000 0.000 1.865 6 A HA -0.216 4.127 4.320 0.037 0.000 0.217 6 A C 2.127 179.711 177.584 0.000 0.000 1.191 6 A CA 1.937 53.974 52.037 0.000 0.000 0.623 6 A CB -0.527 18.473 19.000 0.000 0.000 0.826 6 A HN 0.544 nan 8.150 nan 0.000 0.444 7 K N -0.588 119.812 120.400 0.000 0.000 2.032 7 K HA -0.102 4.241 4.320 0.037 0.000 0.209 7 K C 1.922 178.522 176.600 0.000 0.000 1.048 7 K CA 1.497 57.784 56.287 0.000 0.000 0.927 7 K CB -0.530 31.970 32.500 -0.000 0.000 0.712 7 K HN 0.293 nan 8.250 nan 0.000 0.441 8 V N 1.071 120.985 119.914 0.000 0.000 2.332 8 V HA -0.266 3.876 4.120 0.037 0.000 0.248 8 V C 2.326 178.421 176.094 0.000 0.000 1.055 8 V CA 1.803 64.103 62.300 0.000 0.000 1.038 8 V CB -0.331 31.492 31.823 0.000 0.000 0.651 8 V HN 0.298 nan 8.190 nan 0.000 0.450 9 S N -0.930 114.770 115.700 0.000 0.000 2.356 9 S HA -0.203 4.289 4.470 0.037 0.000 0.223 9 S C 2.012 176.612 174.600 0.000 0.000 1.032 9 S CA 1.564 59.764 58.200 0.000 0.000 1.005 9 S CB -0.205 62.995 63.200 0.000 0.000 0.867 9 S HN 0.573 nan 8.310 nan 0.000 0.449 10 K N 1.153 121.553 120.400 0.000 0.000 2.032 10 K HA -0.162 4.181 4.320 0.037 0.000 0.209 10 K C 2.291 178.891 176.600 -0.000 0.000 1.048 10 K CA 1.326 57.613 56.287 0.000 0.000 0.927 10 K CB -0.238 32.262 32.500 0.000 0.000 0.712 10 K HN 0.276 nan 8.250 nan 0.000 0.441 11 K N 1.193 121.593 120.400 -0.000 0.000 2.044 11 K HA -0.209 4.134 4.320 0.037 0.000 0.210 11 K C 1.778 178.378 176.600 -0.000 0.000 1.049 11 K CA 1.649 57.936 56.287 -0.000 0.000 0.927 11 K CB 0.104 32.603 32.500 -0.000 0.000 0.713 11 K HN 0.072 nan 8.250 nan 0.000 0.443 12 E N 0.584 120.784 120.200 -0.000 0.000 2.170 12 E HA -0.050 4.322 4.350 0.037 0.000 0.191 12 E C 2.117 178.717 176.600 0.000 0.000 0.981 12 E CA 0.576 56.976 56.400 0.000 0.000 0.830 12 E CB 0.052 29.752 29.700 0.000 0.000 0.775 12 E HN 0.366 nan 8.360 nan 0.000 0.470 13 L N 1.092 122.315 121.223 0.000 0.000 2.035 13 L HA -0.076 4.287 4.340 0.037 0.000 0.207 13 L C 1.972 178.842 176.870 0.000 0.000 1.173 13 L CA 0.460 55.300 54.840 0.000 0.000 0.852 13 L CB -1.053 41.006 42.059 0.000 0.000 0.946 13 L HN -0.016 nan 8.230 nan 0.000 0.483 14 N N 0.689 119.389 118.700 0.000 0.000 2.090 14 N HA -0.214 4.548 4.740 0.037 0.000 0.196 14 N C 1.233 176.743 175.510 -0.000 0.000 1.017 14 N CA 1.496 54.546 53.050 -0.000 0.000 0.890 14 N CB -1.149 37.338 38.487 -0.000 0.000 1.080 14 N HN 0.375 nan 8.380 nan 0.000 0.576 22 E N 1.481 121.680 120.200 -0.002 0.000 2.533 22 E HA -0.052 4.321 4.350 0.037 0.000 0.203 22 E C 0.706 177.306 176.600 -0.001 0.000 1.101 22 E CA 1.049 57.448 56.400 -0.002 0.000 0.894 22 E CB 0.020 29.719 29.700 -0.001 0.000 0.843 22 E HN 0.143 nan 8.360 nan 0.000 0.552 23 T N -0.179 114.375 114.554 -0.000 0.000 3.156 23 T HA -0.026 4.346 4.350 0.037 0.000 0.236 23 T C 1.804 176.504 174.700 0.000 0.000 0.978 23 T CA 0.717 62.818 62.100 0.001 0.000 1.240 23 T CB 0.026 68.895 68.868 0.003 0.000 0.951 23 T HN 0.151 nan 8.240 nan 0.000 0.420 24 S N 0.737 116.437 115.700 -0.001 0.000 2.357 24 S HA -0.097 4.395 4.470 0.037 0.000 0.221 24 S C 2.043 176.640 174.600 -0.005 0.000 1.031 24 S CA 1.666 59.866 58.200 -0.001 0.000 0.982 24 S CB -0.278 62.922 63.200 -0.001 0.000 0.853 24 S HN 0.408 nan 8.310 nan 0.000 0.458 25 E N 1.776 121.972 120.200 -0.006 0.000 2.023 25 E HA -0.170 4.203 4.350 0.037 0.000 0.196 25 E C 1.986 178.577 176.600 -0.015 0.000 1.003 25 E CA 1.784 58.178 56.400 -0.010 0.000 0.809 25 E CB -0.458 29.237 29.700 -0.009 0.000 0.755 25 E HN 0.319 nan 8.360 nan 0.000 0.449 26 K N 0.586 120.977 120.400 -0.014 0.000 2.074 26 K HA -0.202 4.140 4.320 0.037 0.000 0.209 26 K C 2.092 178.678 176.600 -0.024 0.000 1.048 26 K CA 1.910 58.186 56.287 -0.019 0.000 0.926 26 K CB -0.410 32.084 32.500 -0.011 0.000 0.713 26 K HN 0.135 nan 8.250 nan 0.000 0.444 27 E N 0.150 120.342 120.200 -0.014 0.000 2.031 27 E HA -0.194 4.179 4.350 0.037 0.000 0.193 27 E C 2.074 178.661 176.600 -0.022 0.000 0.994 27 E CA 1.439 57.834 56.400 -0.009 0.000 0.800 27 E CB -0.134 29.567 29.700 0.002 0.000 0.752 27 E HN 0.347 nan 8.360 nan 0.000 0.447 28 Q N 0.133 119.921 119.800 -0.020 0.000 2.045 28 Q HA -0.281 4.081 4.340 0.037 0.000 0.206 28 Q C 2.195 178.169 176.000 -0.045 0.000 0.991 28 Q CA 1.928 57.717 55.803 -0.024 0.000 0.851 28 Q CB -0.087 28.641 28.738 -0.016 0.000 0.911 28 Q HN 0.405 nan 8.270 nan 0.000 0.418 29 Q N -0.611 119.158 119.800 -0.051 0.000 2.167 29 Q HA -0.137 4.226 4.340 0.037 0.000 0.202 29 Q C 1.932 177.859 176.000 -0.122 0.000 0.970 29 Q CA 0.924 56.686 55.803 -0.067 0.000 0.855 29 Q CB 0.186 28.893 28.738 -0.052 0.000 0.911 29 Q HN 0.356 nan 8.270 nan 0.000 0.438 30 E N 0.192 120.302 120.200 -0.151 0.000 2.051 30 E HA -0.104 4.268 4.350 0.037 0.000 0.189 30 E C 1.994 178.314 176.600 -0.468 0.000 0.979 30 E CA 0.901 57.113 56.400 -0.313 0.000 0.803 30 E CB -0.095 29.485 29.700 -0.201 0.000 0.761 30 E HN 0.302 nan 8.360 nan 0.000 0.451 31 A N 1.541 124.248 122.820 -0.189 0.000 1.908 31 A HA -0.178 4.164 4.320 0.037 0.000 0.218 31 A C 2.264 179.809 177.584 -0.064 0.000 1.181 31 A CA 1.159 53.158 52.037 -0.064 0.000 0.627 31 A CB -0.688 18.313 19.000 0.002 0.000 0.818 31 A HN 0.153 nan 8.150 nan 0.000 0.445 32 I N -0.860 119.661 120.570 -0.081 0.000 2.252 32 I HA -0.243 3.949 4.170 0.037 0.000 0.245 32 I C 2.581 178.667 176.117 -0.051 0.000 1.102 32 I CA 1.771 63.042 61.300 -0.047 0.000 1.385 32 I CB -0.259 37.716 38.000 -0.043 0.000 1.064 32 I HN 0.556 nan 8.210 nan 0.000 0.414 33 E N 0.477 120.608 120.200 -0.116 0.000 2.106 33 E HA -0.248 4.125 4.350 0.037 0.000 0.192 33 E C 2.031 178.628 176.600 -0.004 0.000 0.984 33 E CA 1.400 57.745 56.400 -0.091 0.000 0.806 33 E CB -0.056 29.554 29.700 -0.149 0.000 0.750 33 E HN 0.623 nan 8.360 nan 0.000 0.458 34 H N -0.371 118.701 119.070 0.003 0.000 2.428 34 H HA -0.012 4.566 4.556 0.037 0.000 0.296 34 H C 2.162 177.492 175.328 0.004 0.000 1.062 34 H CA 0.958 57.008 56.048 0.003 0.000 1.350 34 H CB 0.157 29.920 29.762 0.003 0.000 1.403 34 H HN 0.184 nan 8.280 nan 0.000 0.533 35 I N 0.623 121.260 120.570 0.111 0.000 2.286 35 I HA -0.242 3.950 4.170 0.037 0.000 0.248 35 I C 2.218 178.362 176.117 0.046 0.000 1.115 35 I CA 1.473 62.811 61.300 0.063 0.000 1.392 35 I CB -0.077 37.945 38.000 0.038 0.000 1.065 35 I HN 0.267 nan 8.210 nan 0.000 0.418 36 D N 0.885 121.308 120.400 0.038 0.000 2.117 36 D HA -0.217 4.445 4.640 0.037 0.000 0.197 36 D C 2.028 178.349 176.300 0.035 0.000 0.987 36 D CA 1.469 55.486 54.000 0.029 0.000 0.829 36 D CB 0.078 40.889 40.800 0.019 0.000 0.961 36 D HN 0.326 nan 8.370 nan 0.000 0.460 37 E N -0.399 119.832 120.200 0.052 0.000 2.058 37 E HA -0.168 4.204 4.350 0.037 0.000 0.194 37 E C 2.355 178.976 176.600 0.034 0.000 0.997 37 E CA 1.255 57.683 56.400 0.048 0.000 0.801 37 E CB -0.024 29.717 29.700 0.068 0.000 0.746 37 E HN 0.185 nan 8.360 nan 0.000 0.450 38 V N 1.411 121.347 119.914 0.037 0.000 2.295 38 V HA -0.267 3.875 4.120 0.037 0.000 0.246 38 V C 2.361 178.468 176.094 0.021 0.000 1.049 38 V CA 1.588 63.903 62.300 0.026 0.000 1.024 38 V CB -0.535 31.304 31.823 0.027 0.000 0.648 38 V HN 0.239 nan 8.190 nan 0.000 0.447 39 Q N 0.245 120.059 119.800 0.023 0.000 2.152 39 Q HA -0.237 4.125 4.340 0.037 0.000 0.206 39 Q C 2.071 178.080 176.000 0.017 0.000 0.985 39 Q CA 1.919 57.733 55.803 0.019 0.000 0.863 39 Q CB -0.856 27.893 28.738 0.018 0.000 0.904 39 Q HN 0.765 nan 8.270 nan 0.000 0.422 40 N N -0.102 118.609 118.700 0.018 0.000 2.223 40 N HA -0.152 4.610 4.740 0.037 0.000 0.185 40 N C 1.465 176.984 175.510 0.014 0.000 1.016 40 N CA 0.766 53.825 53.050 0.016 0.000 0.863 40 N CB 0.129 38.626 38.487 0.017 0.000 0.983 40 N HN 0.249 nan 8.380 nan 0.000 0.429 41 E N 1.163 121.372 120.200 0.014 0.000 2.046 41 E HA -0.085 4.288 4.350 0.037 0.000 0.190 41 E C 2.140 178.746 176.600 0.011 0.000 0.982 41 E CA 0.567 56.974 56.400 0.011 0.000 0.800 41 E CB -0.322 29.384 29.700 0.010 0.000 0.756 41 E HN 0.443 nan 8.360 nan 0.000 0.449 42 I N 2.066 122.644 120.570 0.012 0.000 2.151 42 I HA -0.298 3.895 4.170 0.037 0.000 0.243 42 I C 1.838 177.962 176.117 0.012 0.000 1.080 42 I CA 1.488 62.795 61.300 0.012 0.000 1.339 42 I CB -0.315 37.692 38.000 0.012 0.000 1.039 42 I HN -0.031 nan 8.210 nan 0.000 0.409 43 D N 0.207 120.614 120.400 0.012 0.000 2.117 43 D HA -0.178 4.484 4.640 0.037 0.000 0.198 43 D C 2.166 178.474 176.300 0.012 0.000 0.982 43 D CA 0.933 54.940 54.000 0.012 0.000 0.828 43 D CB -0.380 40.428 40.800 0.013 0.000 0.967 43 D HN 0.268 nan 8.370 nan 0.000 0.464 44 R N 0.542 121.049 120.500 0.012 0.000 2.081 44 R HA -0.082 4.281 4.340 0.037 0.000 0.235 44 R C 2.277 178.584 176.300 0.012 0.000 1.131 44 R CA 0.830 56.937 56.100 0.011 0.000 0.960 44 R CB -0.304 30.003 30.300 0.011 0.000 0.856 44 R HN 0.182 nan 8.270 nan 0.000 0.436 45 L N 0.852 122.081 121.223 0.011 0.000 2.056 45 L HA -0.177 4.185 4.340 0.037 0.000 0.207 45 L C 2.075 178.952 176.870 0.012 0.000 1.078 45 L CA 1.123 55.969 54.840 0.011 0.000 0.749 45 L CB -0.559 41.507 42.059 0.010 0.000 0.901 45 L HN 0.243 nan 8.230 nan 0.000 0.433 46 N N -0.262 118.445 118.700 0.012 0.000 2.166 46 N HA -0.174 4.589 4.740 0.037 0.000 0.186 46 N C 1.796 177.314 175.510 0.014 0.000 1.019 46 N CA 1.064 54.122 53.050 0.013 0.000 0.856 46 N CB -0.154 38.340 38.487 0.013 0.000 0.993 46 N HN 0.308 nan 8.380 nan 0.000 0.426 47 E N 1.080 121.289 120.200 0.014 0.000 2.072 47 E HA -0.101 4.272 4.350 0.037 0.000 0.190 47 E C 1.923 178.533 176.600 0.015 0.000 0.982 47 E CA 0.639 57.048 56.400 0.015 0.000 0.803 47 E CB -0.166 29.542 29.700 0.014 0.000 0.755 47 E HN 0.515 nan 8.360 nan 0.000 0.453 48 Q N 0.404 120.212 119.800 0.014 0.000 2.061 48 Q HA -0.134 4.228 4.340 0.037 0.000 0.204 48 Q C 2.217 178.227 176.000 0.017 0.000 0.984 48 Q CA 1.575 57.387 55.803 0.015 0.000 0.846 48 Q CB -0.234 28.512 28.738 0.013 0.000 0.902 48 Q HN 0.221 nan 8.270 nan 0.000 0.421 49 A N 0.589 123.418 122.820 0.016 0.000 1.883 49 A HA -0.246 4.097 4.320 0.037 0.000 0.217 49 A C 2.295 179.890 177.584 0.019 0.000 1.186 49 A CA 1.974 54.021 52.037 0.017 0.000 0.624 49 A CB -0.777 18.232 19.000 0.015 0.000 0.822 49 A HN 0.289 nan 8.150 nan 0.000 0.444 50 S N -0.832 114.879 115.700 0.019 0.000 2.359 50 S HA -0.231 4.261 4.470 0.037 0.000 0.223 50 S C 1.985 176.599 174.600 0.023 0.000 1.039 50 S CA 1.638 59.850 58.200 0.020 0.000 1.042 50 S CB -0.375 62.837 63.200 0.019 0.000 0.915 50 S HN 0.743 nan 8.310 nan 0.000 0.439 51 E N 0.884 121.097 120.200 0.021 0.000 2.058 51 E HA -0.219 4.153 4.350 0.037 0.000 0.194 51 E C 2.016 178.632 176.600 0.026 0.000 0.997 51 E CA 1.317 57.730 56.400 0.023 0.000 0.801 51 E CB -0.078 29.634 29.700 0.020 0.000 0.746 51 E HN 0.557 nan 8.360 nan 0.000 0.450 52 E N -0.010 120.205 120.200 0.026 0.000 2.077 52 E HA -0.185 4.187 4.350 0.037 0.000 0.193 52 E C 2.189 178.812 176.600 0.038 0.000 0.989 52 E CA 1.149 57.567 56.400 0.031 0.000 0.800 52 E CB -0.056 29.660 29.700 0.028 0.000 0.746 52 E HN 0.386 nan 8.360 nan 0.000 0.452 53 I N 0.865 121.456 120.570 0.035 0.000 2.252 53 I HA -0.265 3.927 4.170 0.037 0.000 0.245 53 I C 2.260 178.404 176.117 0.046 0.000 1.102 53 I CA 0.824 62.147 61.300 0.038 0.000 1.385 53 I CB -0.104 37.913 38.000 0.028 0.000 1.064 53 I HN 0.099 nan 8.210 nan 0.000 0.414 54 L N 0.429 121.675 121.223 0.039 0.000 2.079 54 L HA -0.250 4.112 4.340 0.037 0.000 0.210 54 L C 2.508 179.406 176.870 0.046 0.000 1.081 54 L CA 1.563 56.427 54.840 0.039 0.000 0.752 54 L CB -0.616 41.462 42.059 0.032 0.000 0.896 54 L HN 0.211 nan 8.230 nan 0.000 0.433 55 K N -0.453 119.973 120.400 0.044 0.000 2.057 55 K HA -0.111 4.231 4.320 0.037 0.000 0.206 55 K C 2.059 178.698 176.600 0.066 0.000 1.050 55 K CA 1.115 57.429 56.287 0.044 0.000 0.935 55 K CB -0.266 32.255 32.500 0.035 0.000 0.715 55 K HN 0.083 nan 8.250 nan 0.000 0.439 56 V N 1.735 121.706 119.914 0.095 0.000 2.287 56 V HA -0.268 3.875 4.120 0.037 0.000 0.248 56 V C 2.380 178.608 176.094 0.223 0.000 1.053 56 V CA 2.192 64.599 62.300 0.178 0.000 1.027 56 V CB -0.453 31.465 31.823 0.158 0.000 0.646 56 V HN 0.370 nan 8.190 nan 0.000 0.447 57 E N 0.160 120.442 120.200 0.137 0.000 2.072 57 E HA -0.255 4.117 4.350 0.037 0.000 0.191 57 E C 2.281 178.946 176.600 0.109 0.000 0.985 57 E CA 1.732 58.206 56.400 0.122 0.000 0.801 57 E CB -0.361 29.381 29.700 0.069 0.000 0.750 57 E HN 0.635 nan 8.360 nan 0.000 0.452 58 Q N 0.331 120.175 119.800 0.073 0.000 2.084 58 Q HA -0.237 4.125 4.340 0.037 0.000 0.202 58 Q C 2.196 178.216 176.000 0.032 0.000 0.978 58 Q CA 1.859 57.690 55.803 0.046 0.000 0.844 58 Q CB -0.173 28.583 28.738 0.031 0.000 0.898 58 Q HN 0.226 nan 8.270 nan 0.000 0.426 59 K N -0.541 119.867 120.400 0.013 0.000 2.026 59 K HA -0.191 4.151 4.320 0.037 0.000 0.208 59 K C 1.688 178.195 176.600 -0.154 0.000 1.048 59 K CA 1.563 57.790 56.287 -0.100 0.000 0.929 59 K CB -0.252 32.137 32.500 -0.185 0.000 0.713 59 K HN 0.272 nan 8.250 nan 0.000 0.439 60 Y N 0.969 121.297 120.300 0.046 0.000 2.516 60 Y HA -0.005 4.552 4.550 0.011 0.000 0.291 60 Y C 1.896 177.840 175.900 0.073 0.000 1.131 60 Y CA 1.037 59.175 58.100 0.063 0.000 1.281 60 Y CB -0.075 38.418 38.460 0.055 0.000 1.013 60 Y HN 0.282 nan 8.280 nan 0.000 0.554 61 N N 0.029 118.824 118.700 0.159 0.000 2.142 61 N HA -0.155 4.607 4.740 0.037 0.000 0.186 61 N C 1.609 177.169 175.510 0.084 0.000 1.023 61 N CA 0.912 54.021 53.050 0.097 0.000 0.852 61 N CB -0.042 38.476 38.487 0.051 0.000 0.998 61 N HN 0.282 nan 8.380 nan 0.000 0.424 62 K N 0.842 121.276 120.400 0.057 0.000 2.097 62 K HA -0.027 4.316 4.320 0.037 0.000 0.205 62 K C 1.949 178.587 176.600 0.065 0.000 1.050 62 K CA 0.723 57.034 56.287 0.040 0.000 0.938 62 K CB -0.001 32.502 32.500 0.005 0.000 0.718 62 K HN 0.142 nan 8.250 nan 0.000 0.442 63 L N 0.264 121.537 121.223 0.083 0.000 2.093 63 L HA -0.168 4.194 4.340 0.037 0.000 0.208 63 L C 2.414 179.479 176.870 0.324 0.000 1.085 63 L CA 1.295 56.230 54.840 0.159 0.000 0.755 63 L CB -0.260 41.871 42.059 0.119 0.000 0.904 63 L HN 0.145 nan 8.230 nan 0.000 0.435 64 R N -0.613 120.087 120.500 0.333 0.000 2.090 64 R HA -0.154 4.209 4.340 0.037 0.000 0.228 64 R C 2.252 178.851 176.300 0.497 0.000 1.110 64 R CA 0.890 57.283 56.100 0.490 0.000 0.973 64 R CB -0.219 30.356 30.300 0.459 0.000 0.869 64 R HN 0.378 nan 8.270 nan 0.000 0.440 65 Q N 0.944 120.900 119.800 0.259 0.000 2.062 65 Q HA -0.154 4.208 4.340 0.037 0.000 0.209 65 Q C -0.890 175.216 176.000 0.177 0.000 0.996 65 Q CA 1.981 57.899 55.803 0.191 0.000 0.859 65 Q CB -0.647 28.142 28.738 0.084 0.000 0.920 65 Q HN 0.173 nan 8.270 nan 0.000 0.415 66 P HA -0.145 nan 4.420 nan 0.000 0.218 66 P C 0.626 177.834 177.300 -0.154 0.000 1.148 66 P CA 1.260 64.279 63.100 -0.135 0.000 0.822 66 P CB -0.213 31.283 31.700 -0.340 0.000 0.784 67 F N -1.950 118.057 119.950 0.095 0.000 2.146 67 F HA -0.059 4.488 4.527 0.032 0.000 0.298 67 F C 2.178 177.961 175.800 -0.029 0.000 1.096 67 F CA 1.114 59.120 58.000 0.009 0.000 1.275 67 F CB -1.446 37.531 39.000 -0.038 0.000 1.008 67 F HN -0.192 nan 8.300 nan 0.000 0.480 68 F N 0.568 120.600 119.950 0.136 0.000 2.146 68 F HA -0.178 4.376 4.527 0.045 0.000 0.298 68 F C 2.437 178.268 175.800 0.052 0.000 1.096 68 F CA 1.274 59.302 58.000 0.047 0.000 1.275 68 F CB -1.095 37.965 39.000 0.100 0.000 1.008 68 F HN -0.030 nan 8.300 nan 0.000 0.480 69 Q N 0.074 120.023 119.800 0.250 0.000 2.045 69 Q HA -0.297 4.066 4.340 0.037 0.000 0.206 69 Q C 2.153 178.182 176.000 0.048 0.000 0.991 69 Q CA 2.031 57.908 55.803 0.124 0.000 0.851 69 Q CB -0.372 28.409 28.738 0.071 0.000 0.911 69 Q HN 0.153 nan 8.270 nan 0.000 0.418 70 K N 1.110 121.518 120.400 0.013 0.000 2.063 70 K HA -0.170 4.173 4.320 0.037 0.000 0.208 70 K C 1.957 178.527 176.600 -0.049 0.000 1.048 70 K CA 1.432 57.705 56.287 -0.024 0.000 0.928 70 K CB -0.141 32.342 32.500 -0.028 0.000 0.713 70 K HN 0.045 nan 8.250 nan 0.000 0.442 71 R N -0.319 120.140 120.500 -0.067 0.000 2.081 71 R HA -0.081 4.282 4.340 0.037 0.000 0.235 71 R C 2.113 178.310 176.300 -0.171 0.000 1.131 71 R CA 1.845 57.843 56.100 -0.170 0.000 0.960 71 R CB -0.297 29.833 30.300 -0.282 0.000 0.856 71 R HN 0.168 nan 8.270 nan 0.000 0.436 72 S N 0.741 116.411 115.700 -0.049 0.000 2.359 72 S HA -0.152 4.341 4.470 0.037 0.000 0.224 72 S C 1.585 176.161 174.600 -0.040 0.000 1.035 72 S CA 1.596 59.807 58.200 0.018 0.000 1.018 72 S CB -0.143 63.140 63.200 0.138 0.000 0.876 72 S HN 0.466 nan 8.310 nan 0.000 0.448 73 E N 0.855 121.028 120.200 -0.045 0.000 2.110 73 E HA -0.082 4.291 4.350 0.037 0.000 0.193 73 E C 2.027 178.573 176.600 -0.089 0.000 0.988 73 E CA 0.869 57.235 56.400 -0.057 0.000 0.804 73 E CB -0.296 29.378 29.700 -0.043 0.000 0.745 73 E HN 0.420 nan 8.360 nan 0.000 0.458 74 L N 0.738 121.886 121.223 -0.125 0.000 2.093 74 L HA -0.157 4.206 4.340 0.037 0.000 0.208 74 L C 2.451 179.172 176.870 -0.247 0.000 1.085 74 L CA 0.820 55.563 54.840 -0.162 0.000 0.755 74 L CB -0.345 41.613 42.059 -0.169 0.000 0.904 74 L HN 0.142 nan 8.230 nan 0.000 0.435 75 I N 0.313 120.668 120.570 -0.358 0.000 2.208 75 I HA -0.323 3.869 4.170 0.037 0.000 0.245 75 I C 2.667 178.618 176.117 -0.276 0.000 1.097 75 I CA 1.251 62.211 61.300 -0.567 0.000 1.363 75 I CB -0.491 37.059 38.000 -0.750 0.000 1.051 75 I HN 0.230 nan 8.210 nan 0.000 0.413 76 A N 0.334 123.081 122.820 -0.122 0.000 2.186 76 A HA -0.189 4.154 4.320 0.037 0.000 0.219 76 A C 2.120 179.689 177.584 -0.024 0.000 1.159 76 A CA 1.397 53.416 52.037 -0.031 0.000 0.680 76 A CB -0.434 18.553 19.000 -0.021 0.000 0.787 76 A HN 0.413 nan 8.150 nan 0.000 0.467 77 K N -0.766 119.597 120.400 -0.061 0.000 2.361 77 K HA 0.209 4.551 4.320 0.037 0.000 0.194 77 K C -0.385 176.203 176.600 -0.021 0.000 1.032 77 K CA 0.051 56.317 56.287 -0.035 0.000 1.048 77 K CB 0.418 32.888 32.500 -0.049 0.000 0.842 77 K HN 0.311 nan 8.250 nan 0.000 0.526 78 I N 3.949 124.496 120.570 -0.039 0.000 2.328 78 I HA 0.210 4.402 4.170 0.037 0.000 0.287 78 I C -2.365 173.795 176.117 0.072 0.000 1.012 78 I CA -3.112 58.194 61.300 0.009 0.000 1.195 78 I CB 0.626 38.611 38.000 -0.024 0.000 1.350 78 I HN -0.144 nan 8.210 nan 0.000 0.464 79 P HA 0.219 nan 4.420 nan 0.000 0.275 79 P C -0.042 177.358 177.300 0.165 0.000 1.227 79 P CA 0.037 63.207 63.100 0.116 0.000 0.781 79 P CB 0.687 32.436 31.700 0.082 0.000 0.906 80 N N -0.241 118.580 118.700 0.202 0.000 2.909 80 N HA -0.232 4.530 4.740 0.037 0.000 0.242 80 N C 0.592 176.235 175.510 0.223 0.000 0.975 80 N CA 0.747 53.939 53.050 0.236 0.000 0.921 80 N CB -2.280 36.354 38.487 0.245 0.000 1.112 80 N HN 0.446 nan 8.380 nan 0.000 0.581 81 F N -0.028 119.923 119.950 0.003 0.000 2.043 81 F HA -0.191 4.358 4.527 0.036 0.000 0.297 81 F C 2.172 177.830 175.800 -0.237 0.000 1.121 81 F CA 2.291 60.138 58.000 -0.255 0.000 1.199 81 F CB -0.391 38.251 39.000 -0.596 0.000 0.968 81 F HN 0.245 nan 8.300 nan 0.000 0.478 82 W N 0.137 121.506 121.300 0.114 0.000 2.418 82 W HA -0.092 4.589 4.660 0.035 0.000 0.292 82 W C 2.437 178.761 176.519 -0.325 0.000 1.213 82 W CA 1.605 58.832 57.345 -0.196 0.000 1.283 82 W CB -0.878 28.526 29.460 -0.093 0.000 1.119 82 W HN -0.068 nan 8.180 nan 0.000 0.542 83 V N -1.386 118.613 119.914 0.142 0.000 2.255 83 V HA -0.346 3.797 4.120 0.037 0.000 0.247 83 V C 1.886 178.014 176.094 0.057 0.000 1.051 83 V CA 2.494 64.855 62.300 0.102 0.000 1.018 83 V CB -1.903 29.896 31.823 -0.041 0.000 0.641 83 V HN 0.120 nan 8.190 nan 0.000 0.445 84 T N 0.269 114.838 114.554 0.025 0.000 2.684 84 T HA -0.191 4.181 4.350 0.037 0.000 0.267 84 T C 1.987 176.656 174.700 -0.051 0.000 1.036 84 T CA 2.333 64.424 62.100 -0.015 0.000 1.148 84 T CB -0.637 68.213 68.868 -0.031 0.000 0.863 84 T HN 0.669 nan 8.240 nan 0.000 0.436 85 T N 1.691 116.158 114.554 -0.146 0.000 2.684 85 T HA -0.064 4.309 4.350 0.037 0.000 0.267 85 T C 1.652 176.391 174.700 0.065 0.000 1.036 85 T CA 1.328 63.345 62.100 -0.137 0.000 1.148 85 T CB -0.650 67.965 68.868 -0.423 0.000 0.863 85 T HN 0.428 nan 8.240 nan 0.000 0.436 86 F N 0.717 120.745 119.950 0.131 0.000 2.113 86 F HA -0.098 4.450 4.527 0.035 0.000 0.297 86 F C 2.613 178.436 175.800 0.038 0.000 1.103 86 F CA 0.305 58.350 58.000 0.075 0.000 1.248 86 F CB -0.485 38.535 39.000 0.034 0.000 0.999 86 F HN -0.046 nan 8.300 nan 0.000 0.475 87 V N 0.147 120.184 119.914 0.205 0.000 2.490 87 V HA -0.271 3.872 4.120 0.037 0.000 0.250 87 V C 1.449 177.598 176.094 0.091 0.000 1.061 87 V CA 1.626 63.993 62.300 0.111 0.000 1.064 87 V CB -0.651 31.213 31.823 0.069 0.000 0.670 87 V HN 0.344 nan 8.190 nan 0.000 0.461 88 N N -1.089 117.667 118.700 0.093 0.000 2.521 88 N HA -0.050 4.712 4.740 0.037 0.000 0.188 88 N C 0.691 176.270 175.510 0.115 0.000 1.146 88 N CA 0.383 53.487 53.050 0.090 0.000 0.893 88 N CB -0.322 38.210 38.487 0.075 0.000 0.975 88 N HN 0.537 nan 8.380 nan 0.000 0.451 89 H N 0.990 120.055 119.070 -0.007 0.000 2.552 89 H HA 0.162 4.740 4.556 0.037 0.000 0.311 89 H C -1.634 173.656 175.328 -0.063 0.000 1.071 89 H CA -1.738 54.216 56.048 -0.157 0.000 1.307 89 H CB 2.006 31.599 29.762 -0.281 0.000 1.416 89 H HN -0.111 nan 8.280 nan 0.000 0.464 90 P HA -0.146 nan 4.420 nan 0.000 0.216 90 P C 0.895 178.223 177.300 0.047 0.000 1.150 90 P CA 1.484 64.540 63.100 -0.073 0.000 0.843 90 P CB 0.409 32.031 31.700 -0.130 0.000 0.787 91 Q N -1.399 118.517 119.800 0.193 0.000 2.297 91 Q HA 0.012 4.375 4.340 0.037 0.000 0.203 91 Q C 1.988 178.029 176.000 0.069 0.000 0.931 91 Q CA 0.715 56.602 55.803 0.140 0.000 0.885 91 Q CB -0.276 28.548 28.738 0.144 0.000 0.991 91 Q HN 0.092 nan 8.270 nan 0.000 0.498 92 V N 0.009 119.980 119.914 0.095 0.000 2.488 92 V HA -0.168 3.975 4.120 0.037 0.000 0.246 92 V C 2.165 178.257 176.094 -0.003 0.000 1.046 92 V CA 1.550 63.812 62.300 -0.063 0.000 1.053 92 V CB -0.283 31.430 31.823 -0.184 0.000 0.679 92 V HN 0.268 nan 8.190 nan 0.000 0.458 93 S N 0.283 116.024 115.700 0.068 0.000 2.383 93 S HA -0.199 4.294 4.470 0.037 0.000 0.229 93 S C 2.108 176.729 174.600 0.034 0.000 1.030 93 S CA 1.595 59.829 58.200 0.056 0.000 1.002 93 S CB -0.316 62.922 63.200 0.063 0.000 0.829 93 S HN 0.637 nan 8.310 nan 0.000 0.467 94 A N 0.217 123.055 122.820 0.030 0.000 2.121 94 A HA 0.175 4.517 4.320 0.037 0.000 0.218 94 A C 1.864 179.462 177.584 0.022 0.000 1.154 94 A CA 0.787 52.838 52.037 0.023 0.000 0.679 94 A CB -0.326 18.685 19.000 0.018 0.000 0.795 94 A HN 0.558 nan 8.150 nan 0.000 0.458 95 L N -0.935 120.299 121.223 0.018 0.000 2.585 95 L HA 0.191 4.553 4.340 0.037 0.000 0.226 95 L C -0.467 176.456 176.870 0.089 0.000 1.113 95 L CA -0.292 54.571 54.840 0.037 0.000 0.876 95 L CB 0.213 42.271 42.059 -0.001 0.000 1.072 95 L HN 0.171 nan 8.230 nan 0.000 0.468 96 L N 0.587 121.839 121.223 0.048 0.000 2.261 96 L HA 0.374 4.736 4.340 0.037 0.000 0.289 96 L C 0.887 177.790 176.870 0.056 0.000 1.059 96 L CA 0.068 54.928 54.840 0.032 0.000 0.816 96 L CB 0.647 42.685 42.059 -0.035 0.000 1.191 96 L HN -0.121 nan 8.230 nan 0.000 0.431 97 G N 2.047 110.898 108.800 0.085 0.000 2.616 97 G HA2 0.251 4.233 3.960 0.037 0.000 0.268 97 G HA3 0.251 4.233 3.960 0.037 0.000 0.268 97 G C 0.624 175.571 174.900 0.077 0.000 1.213 97 G CA -0.336 44.812 45.100 0.079 0.000 0.926 97 G HN 0.716 nan 8.290 nan 0.000 0.523 98 E N -0.307 119.938 120.200 0.075 0.000 2.153 98 E HA -0.088 4.284 4.350 0.037 0.000 0.194 98 E C 2.286 178.947 176.600 0.102 0.000 0.988 98 E CA 1.044 57.495 56.400 0.086 0.000 0.811 98 E CB 0.152 29.901 29.700 0.082 0.000 0.746 98 E HN 0.463 nan 8.360 nan 0.000 0.466 99 E N 0.947 121.203 120.200 0.093 0.000 2.006 99 E HA -0.163 4.210 4.350 0.037 0.000 0.192 99 E C 1.683 178.324 176.600 0.068 0.000 0.993 99 E CA 1.187 57.633 56.400 0.076 0.000 0.808 99 E CB -0.406 29.328 29.700 0.057 0.000 0.764 99 E HN 0.353 nan 8.360 nan 0.000 0.449 100 D N 0.897 121.392 120.400 0.159 0.000 2.190 100 D HA -0.183 4.479 4.640 0.037 0.000 0.200 100 D C 1.750 178.139 176.300 0.149 0.000 0.992 100 D CA 0.812 54.992 54.000 0.300 0.000 0.854 100 D CB -0.215 40.751 40.800 0.277 0.000 0.936 100 D HN 0.355 nan 8.370 nan 0.000 0.462 101 E N 0.689 120.928 120.200 0.065 0.000 2.077 101 E HA -0.157 4.216 4.350 0.037 0.000 0.193 101 E C 2.030 178.609 176.600 -0.035 0.000 0.989 101 E CA 0.685 57.077 56.400 -0.013 0.000 0.800 101 E CB 0.015 29.728 29.700 0.023 0.000 0.746 101 E HN 0.404 nan 8.360 nan 0.000 0.452 102 E N 0.286 120.587 120.200 0.167 0.000 2.110 102 E HA -0.193 4.179 4.350 0.037 0.000 0.193 102 E C 1.986 178.868 176.600 0.470 0.000 0.988 102 E CA 0.907 57.555 56.400 0.413 0.000 0.804 102 E CB -0.069 29.861 29.700 0.383 0.000 0.745 102 E HN 0.199 nan 8.360 nan 0.000 0.458 103 A N 1.126 124.067 122.820 0.201 0.000 1.898 103 A HA -0.141 4.201 4.320 0.037 0.000 0.216 103 A C 2.062 180.022 177.584 0.627 0.000 1.181 103 A CA 1.045 53.267 52.037 0.309 0.000 0.620 103 A CB -0.238 18.741 19.000 -0.035 0.000 0.819 103 A HN 0.126 nan 8.150 nan 0.000 0.442 104 M N -0.319 119.528 119.600 0.413 0.000 2.629 104 M HA -0.108 4.394 4.480 0.037 0.000 0.257 104 M C 1.371 177.811 176.300 0.235 0.000 1.071 104 M CA 1.068 56.585 55.300 0.362 0.000 1.077 104 M CB -1.500 31.181 32.600 0.134 0.000 1.423 104 M HN 0.594 nan 8.290 nan 0.000 0.508 105 H N -1.737 117.503 119.070 0.283 0.000 2.495 105 H HA -0.096 4.482 4.556 0.038 0.000 0.287 105 H C 0.994 176.330 175.328 0.013 0.000 1.033 105 H CA 1.192 57.279 56.048 0.065 0.000 1.307 105 H CB 0.010 29.705 29.762 -0.111 0.000 1.401 105 H HN 0.387 nan 8.280 nan 0.000 0.555 106 Y N -0.392 120.172 120.300 0.439 0.000 2.457 106 Y HA 0.091 4.663 4.550 0.037 0.000 0.263 106 Y C 0.340 176.460 175.900 0.368 0.000 1.164 106 Y CA -0.502 57.843 58.100 0.408 0.000 1.274 106 Y CB 0.550 39.269 38.460 0.431 0.000 1.097 106 Y HN 0.078 nan 8.280 nan 0.000 0.523 107 L N 1.719 123.162 121.223 0.367 0.000 2.407 107 L HA 0.143 4.506 4.340 0.037 0.000 0.282 107 L C 1.226 178.192 176.870 0.160 0.000 1.110 107 L CA 0.479 55.286 54.840 -0.055 0.000 0.863 107 L CB 0.336 42.367 42.059 -0.045 0.000 1.207 107 L HN 0.218 nan 8.230 nan 0.000 0.454 108 T N 1.951 116.595 114.554 0.151 0.000 3.037 108 T HA 0.234 4.606 4.350 0.037 0.000 0.251 108 T C 0.843 175.698 174.700 0.259 0.000 1.079 108 T CA -0.097 62.130 62.100 0.212 0.000 1.067 108 T CB 0.006 68.977 68.868 0.172 0.000 0.948 108 T HN 0.537 nan 8.240 nan 0.000 0.496 109 R N 0.307 120.929 120.500 0.203 0.000 2.536 109 R HA 0.560 4.922 4.340 0.037 0.000 0.269 109 R C -2.392 173.896 176.300 -0.020 0.000 1.113 109 R CA -0.458 55.729 56.100 0.144 0.000 0.948 109 R CB 2.318 32.599 30.300 -0.032 0.000 1.237 109 R HN 0.122 nan 8.270 nan 0.000 0.441 110 V N 3.459 123.177 119.914 -0.325 0.000 2.495 110 V HA 0.473 4.616 4.120 0.037 0.000 0.298 110 V C -0.530 175.490 176.094 -0.124 0.000 1.031 110 V CA -0.761 61.241 62.300 -0.496 0.000 0.871 110 V CB 1.868 32.946 31.823 -1.241 0.000 0.988 110 V HN 0.633 nan 8.190 nan 0.000 0.432 111 E N 2.919 122.983 120.200 -0.226 0.000 2.199 111 E HA 0.515 4.887 4.350 0.037 0.000 0.265 111 E C -1.247 174.925 176.600 -0.714 0.000 0.882 111 E CA -0.442 55.753 56.400 -0.343 0.000 0.759 111 E CB 2.301 31.977 29.700 -0.040 0.000 1.148 111 E HN 0.400 nan 8.360 nan 0.000 0.412 112 V N 3.036 122.095 119.914 -1.426 0.000 2.398 112 V HA 0.471 4.613 4.120 0.037 0.000 0.286 112 V C -0.024 175.605 176.094 -0.775 0.000 1.026 112 V CA -0.433 61.218 62.300 -1.081 0.000 0.868 112 V CB 1.695 32.709 31.823 -1.348 0.000 0.982 112 V HN 0.586 nan 8.190 nan 0.000 0.443 113 T N 4.502 118.767 114.554 -0.481 0.000 2.841 113 T HA 0.485 4.857 4.350 0.037 0.000 0.285 113 T C -0.596 173.660 174.700 -0.739 0.000 0.991 113 T CA -0.648 61.153 62.100 -0.499 0.000 0.966 113 T CB 1.391 70.037 68.868 -0.370 0.000 0.962 113 T HN 0.722 nan 8.240 nan 0.000 0.438 114 E N 1.512 121.315 120.200 -0.662 0.000 2.179 114 E HA 0.406 4.778 4.350 0.037 0.000 0.275 114 E C -0.476 175.732 176.600 -0.653 0.000 0.945 114 E CA -0.630 55.426 56.400 -0.574 0.000 0.792 114 E CB 1.275 30.798 29.700 -0.294 0.000 1.125 114 E HN 0.612 nan 8.360 nan 0.000 0.397 115 F N 0.861 120.815 119.950 0.006 0.000 2.653 115 F HA 0.170 4.719 4.527 0.037 0.000 0.304 115 F C 1.709 177.512 175.800 0.005 0.000 1.092 115 F CA -0.285 57.714 58.000 -0.002 0.000 1.279 115 F CB 0.141 39.134 39.000 -0.013 0.000 1.044 115 F HN 0.543 nan 8.300 nan 0.000 0.564 116 E N 0.915 121.171 120.200 0.093 0.000 2.246 116 E HA -0.289 4.084 4.350 0.037 0.000 0.232 116 E C 0.290 176.941 176.600 0.086 0.000 1.087 116 E CA 1.665 58.113 56.400 0.080 0.000 0.964 116 E CB -0.292 29.429 29.700 0.035 0.000 0.827 116 E HN 0.338 nan 8.360 nan 0.000 0.476 117 D N 0.430 120.875 120.400 0.076 0.000 2.662 117 D HA -0.107 4.555 4.640 0.037 0.000 0.233 117 D C 0.244 176.588 176.300 0.072 0.000 1.129 117 D CA 1.049 55.089 54.000 0.066 0.000 0.851 117 D CB 0.004 40.840 40.800 0.060 0.000 1.152 117 D HN 0.205 nan 8.370 nan 0.000 0.507 118 I N 0.721 121.324 120.570 0.055 0.000 6.400 118 I HA -0.363 3.829 4.170 0.037 0.000 0.126 118 I C 0.334 176.490 176.117 0.065 0.000 1.494 118 I CA 0.222 61.552 61.300 0.050 0.000 2.484 118 I CB -1.608 36.414 38.000 0.036 0.000 2.837 118 I HN 0.363 nan 8.210 nan 0.000 0.286 119 K N 2.834 123.277 120.400 0.072 0.000 2.454 119 K HA 0.016 4.358 4.320 0.037 0.000 0.261 119 K C 0.693 177.356 176.600 0.106 0.000 1.053 119 K CA 0.876 57.219 56.287 0.093 0.000 1.159 119 K CB -0.219 32.332 32.500 0.084 0.000 0.786 119 K HN 0.570 nan 8.250 nan 0.000 0.485 120 S N 1.607 117.391 115.700 0.139 0.000 3.082 120 S HA 0.246 4.739 4.470 0.037 0.000 0.253 120 S C 0.771 175.407 174.600 0.061 0.000 0.961 120 S CA -0.235 58.025 58.200 0.100 0.000 1.129 120 S CB 1.027 64.211 63.200 -0.026 0.000 1.083 120 S HN 1.086 nan 8.310 nan 0.000 0.605 121 G N 2.181 111.056 108.800 0.125 0.000 2.583 121 G HA2 -0.257 3.726 3.960 0.037 0.000 0.292 121 G HA3 -0.257 3.726 3.960 0.037 0.000 0.292 121 G C -0.439 174.617 174.900 0.259 0.000 1.203 121 G CA 0.851 46.029 45.100 0.131 0.000 0.987 121 G HN 1.098 nan 8.290 nan 0.000 0.554 122 Y N -1.752 118.565 120.300 0.028 0.000 2.725 122 Y HA 0.862 5.435 4.550 0.039 0.000 0.333 122 Y C -0.492 175.469 175.900 0.102 0.000 1.242 122 Y CA -0.670 57.363 58.100 -0.112 0.000 1.059 122 Y CB 1.161 39.479 38.460 -0.237 0.000 1.306 122 Y HN 0.932 nan 8.280 nan 0.000 0.454 123 R N 1.789 122.348 120.500 0.099 0.000 2.604 123 R HA 0.733 5.095 4.340 0.037 0.000 0.281 123 R C -2.260 174.075 176.300 0.058 0.000 1.020 123 R CA -0.634 55.527 56.100 0.103 0.000 0.899 123 R CB 1.730 32.150 30.300 0.199 0.000 1.205 123 R HN 0.859 nan 8.270 nan 0.000 0.450 124 I N 3.558 124.180 120.570 0.087 0.000 2.389 124 I HA 0.333 4.526 4.170 0.037 0.000 0.288 124 I C -0.762 175.241 176.117 -0.190 0.000 0.999 124 I CA -0.864 60.376 61.300 -0.100 0.000 1.129 124 I CB 1.968 39.990 38.000 0.036 0.000 1.288 124 I HN 0.464 nan 8.210 nan 0.000 0.444 125 D N 6.645 126.864 120.400 -0.301 0.000 2.217 125 D HA 0.407 5.069 4.640 0.037 0.000 0.243 125 D C -0.979 175.130 176.300 -0.318 0.000 1.054 125 D CA -0.109 53.775 54.000 -0.193 0.000 0.838 125 D CB 2.111 42.870 40.800 -0.068 0.000 1.162 125 D HN 0.180 nan 8.370 nan 0.000 0.472 126 F N 2.033 122.039 119.950 0.094 0.000 2.382 126 F HA 0.262 4.813 4.527 0.039 0.000 0.361 126 F C -0.222 175.568 175.800 -0.017 0.000 1.109 126 F CA -0.953 57.111 58.000 0.108 0.000 1.031 126 F CB 0.764 39.980 39.000 0.359 0.000 1.234 126 F HN 0.169 nan 8.300 nan 0.000 0.445 127 Y N 3.165 123.487 120.300 0.037 0.000 2.327 127 Y HA 0.484 5.055 4.550 0.036 0.000 0.336 127 Y C -0.510 175.352 175.900 -0.063 0.000 1.035 127 Y CA -0.997 57.157 58.100 0.091 0.000 1.165 127 Y CB 0.621 39.133 38.460 0.085 0.000 1.181 127 Y HN 0.368 nan 8.280 nan 0.000 0.494 128 F N 1.926 122.110 119.950 0.389 0.000 2.495 128 F HA 0.339 4.888 4.527 0.038 0.000 0.327 128 F C 0.205 176.166 175.800 0.268 0.000 1.103 128 F CA -1.248 56.964 58.000 0.353 0.000 0.949 128 F CB 1.127 40.334 39.000 0.345 0.000 1.142 128 F HN 0.422 nan 8.300 nan 0.000 0.457 129 D N 1.377 122.040 120.400 0.438 0.000 2.363 129 D HA 0.021 4.684 4.640 0.037 0.000 0.240 129 D C 0.085 176.524 176.300 0.230 0.000 1.236 129 D CA -0.068 54.125 54.000 0.321 0.000 0.927 129 D CB 0.550 41.552 40.800 0.336 0.000 1.150 129 D HN 0.495 nan 8.370 nan 0.000 0.458 130 E N 1.085 121.361 120.200 0.128 0.000 2.608 130 E HA -0.058 4.315 4.350 0.037 0.000 0.259 130 E C 0.216 176.708 176.600 -0.180 0.000 0.951 130 E CA 0.689 57.083 56.400 -0.010 0.000 0.945 130 E CB 0.113 29.821 29.700 0.013 0.000 0.916 130 E HN 0.419 nan 8.360 nan 0.000 0.477 131 N N 2.726 121.162 118.700 -0.441 0.000 2.610 131 N HA 0.225 4.988 4.740 0.037 0.000 0.264 131 N C -2.756 172.316 175.510 -0.730 0.000 1.348 131 N CA -1.618 50.863 53.050 -0.948 0.000 0.819 131 N CB 1.821 39.498 38.487 -1.349 0.000 1.521 131 N HN -0.076 nan 8.380 nan 0.000 0.497 132 P HA 0.077 nan 4.420 nan 0.000 0.233 132 P C 0.373 177.282 177.300 -0.651 0.000 1.167 132 P CA 0.983 63.660 63.100 -0.705 0.000 0.770 132 P CB -0.090 31.148 31.700 -0.770 0.000 0.837 133 Y N -0.958 119.112 120.300 -0.385 0.000 2.343 133 Y HA 0.194 4.767 4.550 0.037 0.000 0.294 133 Y C 1.217 177.073 175.900 -0.074 0.000 1.122 133 Y CA -0.090 57.892 58.100 -0.197 0.000 1.173 133 Y CB -0.243 38.089 38.460 -0.213 0.000 1.077 133 Y HN -0.136 nan 8.280 nan 0.000 0.542 134 F N -2.823 117.050 119.950 -0.127 0.000 2.692 134 F HA 0.565 5.115 4.527 0.037 0.000 0.320 134 F C 0.603 176.266 175.800 -0.229 0.000 1.123 134 F CA -1.319 56.517 58.000 -0.273 0.000 0.961 134 F CB 0.889 39.507 39.000 -0.637 0.000 1.383 134 F HN -0.387 nan 8.300 nan 0.000 0.483 135 E N 0.107 120.328 120.200 0.035 0.000 2.140 135 E HA 0.022 4.394 4.350 0.037 0.000 0.191 135 E C -0.380 176.240 176.600 0.034 0.000 0.973 135 E CA 0.467 56.863 56.400 -0.007 0.000 0.829 135 E CB -0.366 29.322 29.700 -0.021 0.000 0.781 135 E HN 0.642 nan 8.360 nan 0.000 0.466 136 N N 2.081 120.821 118.700 0.066 0.000 2.357 136 N HA -0.053 4.709 4.740 0.037 0.000 0.257 136 N C 0.727 176.333 175.510 0.160 0.000 1.250 136 N CA 0.339 53.418 53.050 0.047 0.000 0.862 136 N CB 0.578 38.999 38.487 -0.109 0.000 1.066 136 N HN 0.000 nan 8.380 nan 0.000 0.468 137 K N 0.560 121.038 120.400 0.130 0.000 2.228 137 K HA 0.079 4.422 4.320 0.037 0.000 0.202 137 K C -0.265 176.478 176.600 0.238 0.000 1.051 137 K CA 0.677 57.086 56.287 0.204 0.000 0.960 137 K CB 0.407 33.002 32.500 0.158 0.000 0.743 137 K HN 0.277 nan 8.250 nan 0.000 0.458 138 V N 1.846 121.822 119.914 0.104 0.000 2.733 138 V HA 0.322 4.464 4.120 0.037 0.000 0.306 138 V C -0.914 175.190 176.094 0.016 0.000 1.084 138 V CA -0.847 61.432 62.300 -0.035 0.000 0.905 138 V CB 2.186 33.798 31.823 -0.352 0.000 1.010 138 V HN 0.041 nan 8.190 nan 0.000 0.424 139 L N 3.354 124.667 121.223 0.150 0.000 2.325 139 L HA 0.721 5.083 4.340 0.037 0.000 0.281 139 L C -0.123 176.982 176.870 0.392 0.000 1.004 139 L CA -0.061 54.788 54.840 0.014 0.000 0.823 139 L CB 2.031 43.861 42.059 -0.381 0.000 1.236 139 L HN 0.689 nan 8.230 nan 0.000 0.415 140 S N 2.554 118.469 115.700 0.357 0.000 2.568 140 S HA 0.657 5.150 4.470 0.037 0.000 0.293 140 S C -0.917 173.827 174.600 0.240 0.000 1.089 140 S CA -0.853 57.525 58.200 0.296 0.000 0.945 140 S CB 2.779 66.022 63.200 0.070 0.000 1.077 140 S HN 0.475 nan 8.310 nan 0.000 0.485 141 K N 1.180 121.569 120.400 -0.018 0.000 2.513 141 K HA 0.399 4.741 4.320 0.037 0.000 0.251 141 K C -1.526 174.804 176.600 -0.451 0.000 0.939 141 K CA -0.350 55.664 56.287 -0.455 0.000 0.793 141 K CB 1.421 33.308 32.500 -1.021 0.000 1.241 141 K HN 0.665 nan 8.250 nan 0.000 0.431 142 E N 2.831 122.684 120.200 -0.578 0.000 2.227 142 E HA 0.462 4.835 4.350 0.037 0.000 0.268 142 E C -1.254 174.936 176.600 -0.684 0.000 0.907 142 E CA -0.868 55.286 56.400 -0.408 0.000 0.786 142 E CB 1.538 31.161 29.700 -0.129 0.000 1.191 142 E HN 0.251 nan 8.360 nan 0.000 0.411 143 F N 0.721 120.370 119.950 -0.503 0.000 2.561 143 F HA 0.385 4.935 4.527 0.039 0.000 0.313 143 F C -0.084 175.505 175.800 -0.351 0.000 1.126 143 F CA -0.788 56.972 58.000 -0.401 0.000 0.918 143 F CB 1.259 39.850 39.000 -0.682 0.000 1.199 143 F HN 0.436 nan 8.300 nan 0.000 0.444 153 S N 1.023 116.633 115.700 -0.150 0.000 2.563 153 S HA 0.600 5.093 4.470 0.037 0.000 0.279 153 S C -1.536 172.879 174.600 -0.307 0.000 1.155 153 S CA -0.792 57.228 58.200 -0.300 0.000 0.928 153 S CB 1.580 64.461 63.200 -0.531 0.000 1.107 153 S HN 0.254 nan 8.310 nan 0.000 0.462 154 K N 1.356 121.579 120.400 -0.295 0.000 2.118 154 K HA 0.789 5.131 4.320 0.037 0.000 0.254 154 K C -0.558 175.860 176.600 -0.304 0.000 0.961 154 K CA -0.744 55.400 56.287 -0.239 0.000 0.876 154 K CB 1.838 34.250 32.500 -0.146 0.000 1.077 154 K HN 0.758 nan 8.250 nan 0.000 0.440 155 S N 0.540 116.114 115.700 -0.209 0.000 2.537 155 S HA 0.242 4.735 4.470 0.037 0.000 0.270 155 S C -0.925 173.659 174.600 -0.026 0.000 1.142 155 S CA -0.728 57.388 58.200 -0.139 0.000 0.870 155 S CB 1.507 64.580 63.200 -0.212 0.000 1.112 155 S HN 0.469 nan 8.310 nan 0.000 0.466 156 T N 3.719 118.308 114.554 0.059 0.000 2.928 156 T HA 0.177 4.550 4.350 0.037 0.000 0.305 156 T C -0.340 174.294 174.700 -0.109 0.000 1.035 156 T CA 0.293 62.360 62.100 -0.055 0.000 1.145 156 T CB 0.032 68.821 68.868 -0.131 0.000 0.963 156 T HN 0.628 nan 8.240 nan 0.000 0.545 157 E N 2.633 122.755 120.200 -0.129 0.000 2.217 157 E HA 0.240 4.612 4.350 0.037 0.000 0.279 157 E C -0.153 176.284 176.600 -0.272 0.000 1.068 157 E CA -0.053 56.260 56.400 -0.145 0.000 0.882 157 E CB 0.087 29.729 29.700 -0.097 0.000 1.039 157 E HN 0.484 nan 8.360 nan 0.000 0.418 158 I N 3.464 123.793 120.570 -0.401 0.000 2.416 158 I HA 0.044 4.236 4.170 0.037 0.000 0.288 158 I C 0.562 176.303 176.117 -0.627 0.000 1.051 158 I CA -0.101 60.743 61.300 -0.760 0.000 1.375 158 I CB 0.509 37.734 38.000 -1.292 0.000 1.407 158 I HN 0.213 nan 8.210 nan 0.000 0.516 159 K N 6.864 126.977 120.400 -0.478 0.000 2.229 159 K HA 0.192 4.535 4.320 0.037 0.000 0.247 159 K C -1.075 175.435 176.600 -0.149 0.000 1.117 159 K CA -0.431 55.724 56.287 -0.220 0.000 1.036 159 K CB 0.262 32.692 32.500 -0.117 0.000 1.654 159 K HN 0.407 nan 8.250 nan 0.000 0.405 160 W N 2.212 123.508 121.300 -0.008 0.000 2.137 160 W HA 0.056 4.739 4.660 0.038 0.000 0.344 160 W C 1.441 177.964 176.519 0.005 0.000 1.286 160 W CA -0.395 56.965 57.345 0.026 0.000 1.240 160 W CB 0.505 29.968 29.460 0.006 0.000 1.141 160 W HN 0.343 nan 8.180 nan 0.000 0.579 161 K N 0.649 121.192 120.400 0.238 0.000 2.067 161 K HA 0.024 4.366 4.320 0.037 0.000 0.203 161 K C 0.256 176.897 176.600 0.068 0.000 1.048 161 K CA 1.038 57.382 56.287 0.095 0.000 0.954 161 K CB 0.111 32.626 32.500 0.024 0.000 0.737 161 K HN 0.305 nan 8.250 nan 0.000 0.444 162 S N -1.463 114.279 115.700 0.070 0.000 2.284 162 S HA 0.304 4.796 4.470 0.037 0.000 0.220 162 S C -0.116 174.495 174.600 0.020 0.000 0.692 162 S CA 0.245 58.465 58.200 0.035 0.000 0.895 162 S CB 0.167 63.375 63.200 0.014 0.000 1.346 162 S HN 0.596 nan 8.310 nan 0.000 0.391 163 G N 3.955 112.760 108.800 0.010 0.000 2.180 163 G HA2 -0.285 3.697 3.960 0.037 0.000 0.263 163 G HA3 -0.285 3.697 3.960 0.037 0.000 0.263 163 G C 0.809 175.694 174.900 -0.026 0.000 0.989 163 G CA 0.883 45.972 45.100 -0.019 0.000 0.692 163 G HN 0.613 nan 8.290 nan 0.000 0.526 164 K N 0.425 120.834 120.400 0.015 0.000 2.459 164 K HA 0.045 4.387 4.320 0.037 0.000 0.193 164 K C 0.813 177.349 176.600 -0.108 0.000 1.030 164 K CA 0.005 56.326 56.287 0.057 0.000 1.026 164 K CB 0.075 32.679 32.500 0.174 0.000 0.809 164 K HN 0.525 nan 8.250 nan 0.000 0.504 165 D N 1.489 121.687 120.400 -0.336 0.000 2.586 165 D HA -0.082 4.580 4.640 0.037 0.000 0.234 165 D C 0.008 175.751 176.300 -0.929 0.000 1.132 165 D CA 0.777 54.140 54.000 -1.061 0.000 0.860 165 D CB 0.471 40.834 40.800 -0.728 0.000 1.159 165 D HN -0.017 nan 8.370 nan 0.000 0.490 190 F N 1.863 122.034 119.950 0.368 0.000 2.771 190 F HA 0.036 4.586 4.527 0.038 0.000 0.299 190 F C 1.988 177.960 175.800 0.286 0.000 1.177 190 F CA 1.542 59.772 58.000 0.384 0.000 1.450 190 F CB -0.709 38.593 39.000 0.504 0.000 1.114 190 F HN -0.024 nan 8.300 nan 0.000 0.587 191 T N -1.130 113.598 114.554 0.290 0.000 2.833 191 T HA -0.253 4.119 4.350 0.037 0.000 0.269 191 T C 1.610 176.386 174.700 0.127 0.000 1.054 191 T CA 1.122 63.332 62.100 0.183 0.000 1.135 191 T CB -0.460 68.475 68.868 0.112 0.000 0.869 191 T HN 0.520 nan 8.240 nan 0.000 0.466 192 W N 1.297 122.468 121.300 -0.215 0.000 2.321 192 W HA -0.104 4.577 4.660 0.034 0.000 0.285 192 W C 0.916 177.186 176.519 -0.415 0.000 1.213 192 W CA 0.618 57.720 57.345 -0.404 0.000 1.205 192 W CB -0.703 28.289 29.460 -0.780 0.000 1.134 192 W HN 0.273 nan 8.180 nan 0.000 0.549 193 F N -0.289 119.566 119.950 -0.158 0.000 2.797 193 F HA 0.096 4.646 4.527 0.038 0.000 0.302 193 F C 1.500 177.205 175.800 -0.158 0.000 1.130 193 F CA 0.584 58.446 58.000 -0.230 0.000 1.387 193 F CB -0.765 38.149 39.000 -0.142 0.000 1.107 193 F HN -0.439 nan 8.300 nan 0.000 0.577 202 D N 1.098 121.701 120.400 0.337 0.000 2.126 202 D HA -0.180 4.483 4.640 0.037 0.000 0.190 202 D C 1.714 178.103 176.300 0.148 0.000 1.001 202 D CA 1.902 56.041 54.000 0.231 0.000 0.841 202 D CB -0.286 40.606 40.800 0.153 0.000 0.949 202 D HN 0.732 nan 8.370 nan 0.000 0.446 203 E N -0.021 120.251 120.200 0.120 0.000 2.023 203 E HA -0.178 4.194 4.350 0.037 0.000 0.196 203 E C 2.177 178.776 176.600 -0.001 0.000 1.003 203 E CA 0.494 56.923 56.400 0.048 0.000 0.809 203 E CB -0.252 29.466 29.700 0.030 0.000 0.755 203 E HN 0.109 nan 8.360 nan 0.000 0.449 204 L N 1.317 122.519 121.223 -0.034 0.000 2.012 204 L HA -0.087 4.275 4.340 0.037 0.000 0.210 204 L C 2.250 179.035 176.870 -0.143 0.000 1.073 204 L CA 2.315 57.007 54.840 -0.247 0.000 0.748 204 L CB -1.130 40.478 42.059 -0.752 0.000 0.891 204 L HN 0.151 nan 8.230 nan 0.000 0.431 205 G N -1.035 107.856 108.800 0.151 0.000 2.491 205 G HA2 -0.270 3.713 3.960 0.037 0.000 0.218 205 G HA3 -0.270 3.713 3.960 0.037 0.000 0.218 205 G C 1.422 176.259 174.900 -0.104 0.000 1.180 205 G CA 0.748 45.857 45.100 0.015 0.000 0.774 205 G HN 0.441 nan 8.290 nan 0.000 0.562 206 E N 0.326 120.471 120.200 -0.091 0.000 2.110 206 E HA -0.076 4.297 4.350 0.037 0.000 0.193 206 E C 2.872 179.417 176.600 -0.092 0.000 0.988 206 E CA 0.660 56.987 56.400 -0.122 0.000 0.804 206 E CB -0.581 29.086 29.700 -0.056 0.000 0.745 206 E HN 0.330 nan 8.360 nan 0.000 0.458 207 V N 1.643 121.511 119.914 -0.077 0.000 2.261 207 V HA -0.251 3.891 4.120 0.037 0.000 0.246 207 V C 2.460 178.509 176.094 -0.075 0.000 1.047 207 V CA 1.583 63.832 62.300 -0.085 0.000 1.015 207 V CB -0.457 31.271 31.823 -0.158 0.000 0.642 207 V HN 0.187 nan 8.190 nan 0.000 0.446 208 I N -0.185 120.345 120.570 -0.066 0.000 2.179 208 I HA -0.290 3.902 4.170 0.037 0.000 0.242 208 I C 2.596 178.783 176.117 0.117 0.000 1.088 208 I CA 2.097 63.441 61.300 0.074 0.000 1.357 208 I CB -0.435 37.633 38.000 0.113 0.000 1.051 208 I HN 0.302 nan 8.210 nan 0.000 0.409 209 K N 0.798 121.171 120.400 -0.046 0.000 2.002 209 K HA -0.230 4.113 4.320 0.037 0.000 0.209 209 K C 1.534 178.138 176.600 0.007 0.000 1.048 209 K CA 2.172 58.369 56.287 -0.150 0.000 0.930 209 K CB 0.019 32.160 32.500 -0.598 0.000 0.714 209 K HN 0.208 nan 8.250 nan 0.000 0.438 210 D N -0.086 120.304 120.400 -0.016 0.000 2.277 210 D HA -0.052 4.611 4.640 0.037 0.000 0.209 210 D C 1.354 177.729 176.300 0.126 0.000 0.970 210 D CA 0.663 54.682 54.000 0.032 0.000 0.874 210 D CB 0.123 40.913 40.800 -0.016 0.000 0.982 210 D HN 0.247 nan 8.370 nan 0.000 0.504 211 D N -0.155 120.341 120.400 0.160 0.000 2.527 211 D HA 0.121 4.783 4.640 0.037 0.000 0.249 211 D C 2.166 178.686 176.300 0.367 0.000 1.029 211 D CA 0.176 54.330 54.000 0.257 0.000 0.951 211 D CB 0.613 41.562 40.800 0.247 0.000 1.093 211 D HN 0.074 nan 8.370 nan 0.000 0.464 212 I N 0.182 120.962 120.570 0.350 0.000 2.339 212 I HA -0.106 4.086 4.170 0.037 0.000 0.245 212 I C 2.562 178.992 176.117 0.522 0.000 1.096 212 I CA 0.170 61.754 61.300 0.475 0.000 1.408 212 I CB -0.099 38.162 38.000 0.434 0.000 1.092 212 I HN 0.220 nan 8.210 nan 0.000 0.423 213 W N 3.589 125.081 121.300 0.319 0.000 2.318 213 W HA -0.189 4.488 4.660 0.029 0.000 0.313 213 W C -0.764 175.990 176.519 0.391 0.000 1.221 213 W CA 2.003 59.559 57.345 0.352 0.000 1.266 213 W CB -1.389 28.202 29.460 0.218 0.000 1.150 213 W HN 0.070 nan 8.180 nan 0.000 0.496 214 P HA -0.131 nan 4.420 nan 0.000 0.219 214 P C 0.091 177.396 177.300 0.009 0.000 1.146 214 P CA 1.719 64.956 63.100 0.228 0.000 0.808 214 P CB -0.061 31.768 31.700 0.215 0.000 0.779 215 N N -1.976 116.747 118.700 0.038 0.000 2.827 215 N HA 0.095 4.857 4.740 0.037 0.000 0.240 215 N C -2.495 173.056 175.510 0.068 0.000 1.352 215 N CA -1.481 51.549 53.050 -0.033 0.000 0.760 215 N CB 0.672 39.126 38.487 -0.055 0.000 1.426 215 N HN -0.131 nan 8.380 nan 0.000 0.561 216 P HA -0.029 nan 4.420 nan 0.000 0.233 216 P C 1.359 178.681 177.300 0.037 0.000 1.167 216 P CA 0.125 63.309 63.100 0.140 0.000 0.770 216 P CB 0.737 32.419 31.700 -0.030 0.000 0.837 217 L N 1.022 122.240 121.223 -0.009 0.000 2.240 217 L HA -0.057 4.306 4.340 0.037 0.000 0.211 217 L C 2.499 179.329 176.870 -0.066 0.000 1.106 217 L CA 1.523 56.361 54.840 -0.002 0.000 0.793 217 L CB -1.197 40.859 42.059 -0.004 0.000 0.927 217 L HN -0.060 nan 8.230 nan 0.000 0.446 218 Q N -2.065 117.632 119.800 -0.172 0.000 2.364 218 Q HA -0.209 4.153 4.340 0.037 0.000 0.207 218 Q C 1.335 177.082 176.000 -0.422 0.000 0.970 218 Q CA 1.791 57.402 55.803 -0.319 0.000 0.888 218 Q CB -0.519 27.951 28.738 -0.447 0.000 0.951 218 Q HN 0.604 nan 8.270 nan 0.000 0.469 219 Y N -1.324 118.962 120.300 -0.024 0.000 2.479 219 Y HA -0.008 4.563 4.550 0.035 0.000 0.283 219 Y C 1.944 177.778 175.900 -0.110 0.000 1.109 219 Y CA 0.233 58.315 58.100 -0.031 0.000 1.239 219 Y CB -0.037 38.459 38.460 0.062 0.000 1.108 219 Y HN 0.099 nan 8.280 nan 0.000 0.548 220 Y N 0.899 121.076 120.300 -0.206 0.000 2.207 220 Y HA -0.231 4.341 4.550 0.037 0.000 0.287 220 Y C 1.555 177.313 175.900 -0.238 0.000 1.156 220 Y CA 1.499 59.360 58.100 -0.399 0.000 1.182 220 Y CB -0.313 37.669 38.460 -0.797 0.000 0.979 220 Y HN 0.017 nan 8.280 nan 0.000 0.521 221 L N -1.557 119.540 121.223 -0.209 0.000 2.194 221 L HA 0.055 4.417 4.340 0.037 0.000 0.197 221 L C 1.076 177.841 176.870 -0.174 0.000 1.106 221 L CA 0.129 54.839 54.840 -0.217 0.000 0.785 221 L CB -0.946 41.051 42.059 -0.103 0.000 0.960 221 L HN -0.233 nan 8.230 nan 0.000 0.465 222 V N 0.000 119.834 119.914 -0.134 0.000 2.409 222 V HA 0.000 4.142 4.120 0.037 0.000 0.244 222 V CA 0.000 62.236 62.300 -0.106 0.000 1.235 222 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 222 V HN 0.000 nan 8.190 nan 0.000 0.556