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_P DATA FIRST_RESID 1 DATA SEQUENCE MSAQAAKVSK KELNSNXXXA DETSEKEQQE AIEHIDEVQN EIDRLNEQAS DATA SEQUENCE EEILKVEQKY NKLRQPFFQK RSELIAKIPN FWVTTFVNHP QVSALLGEED DATA SEQUENCE EEAMHYLTRV EVTEFEDIKS GYRIDFYFDE NPYFENKVLS KEFHXXXXXX DATA SEQUENCE XSSKSTEIKW KSGKDMTXXX XXXXXXXXXX XXXXXXXXFF TWFTXXXXXG 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 1.089 116.789 115.700 0.000 0.000 2.356 2 S HA -0.045 4.426 4.470 0.002 0.000 0.223 2 S C 1.795 176.395 174.600 0.000 0.000 1.032 2 S CA 1.849 60.049 58.200 0.000 0.000 1.005 2 S CB -0.176 63.024 63.200 0.000 0.000 0.867 2 S HN 0.562 nan 8.310 nan 0.000 0.449 3 A N 0.999 123.819 122.820 0.000 0.000 1.933 3 A HA -0.141 4.180 4.320 0.002 0.000 0.218 3 A C 2.105 179.689 177.584 0.000 0.000 1.175 3 A CA 1.241 53.278 52.037 0.000 0.000 0.628 3 A CB -0.574 18.426 19.000 0.000 0.000 0.814 3 A HN 0.481 nan 8.150 nan 0.000 0.444 4 Q N -0.815 118.985 119.800 0.000 0.000 2.050 4 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 4 Q C 2.456 178.457 176.000 0.000 0.000 0.980 4 Q CA 1.614 57.417 55.803 0.000 0.000 0.840 4 Q CB -0.347 28.391 28.738 0.000 0.000 0.898 4 Q HN 0.674 nan 8.270 nan 0.000 0.424 5 A N 0.668 123.488 122.820 0.000 0.000 1.972 5 A HA -0.088 4.233 4.320 0.002 0.000 0.219 5 A C 2.212 179.796 177.584 0.000 0.000 1.169 5 A CA 1.525 53.562 52.037 0.000 0.000 0.635 5 A CB -0.527 18.473 19.000 0.000 0.000 0.810 5 A HN 0.424 nan 8.150 nan 0.000 0.446 6 A N 0.103 122.923 122.820 0.000 0.000 1.873 6 A HA -0.145 4.176 4.320 0.002 0.000 0.215 6 A C 2.102 179.686 177.584 0.000 0.000 1.186 6 A CA 1.840 53.877 52.037 0.000 0.000 0.616 6 A CB -0.436 18.564 19.000 0.000 0.000 0.823 6 A HN 0.519 nan 8.150 nan 0.000 0.442 7 K N -0.459 119.941 120.400 0.000 0.000 2.026 7 K HA -0.079 4.242 4.320 0.002 0.000 0.208 7 K C 1.845 178.445 176.600 0.000 0.000 1.048 7 K CA 1.452 57.739 56.287 0.000 0.000 0.929 7 K CB -0.493 32.007 32.500 0.000 0.000 0.713 7 K HN 0.244 nan 8.250 nan 0.000 0.439 8 V N 0.852 120.766 119.914 0.000 0.000 2.324 8 V HA -0.297 3.824 4.120 0.002 0.000 0.250 8 V C 2.410 178.504 176.094 0.000 0.000 1.060 8 V CA 2.154 64.454 62.300 0.000 0.000 1.042 8 V CB -0.439 31.384 31.823 0.000 0.000 0.650 8 V HN 0.390 nan 8.190 nan 0.000 0.450 9 S N -1.096 114.605 115.700 0.000 0.000 2.368 9 S HA -0.189 4.282 4.470 0.002 0.000 0.224 9 S C 2.034 176.634 174.600 0.000 0.000 1.029 9 S CA 1.582 59.782 58.200 0.000 0.000 0.988 9 S CB -0.142 63.058 63.200 0.001 0.000 0.838 9 S HN 0.623 nan 8.310 nan 0.000 0.462 10 K N 1.205 121.605 120.400 0.000 0.000 2.009 10 K HA -0.134 4.186 4.320 0.002 0.000 0.210 10 K C 2.332 178.932 176.600 0.000 0.000 1.049 10 K CA 1.558 57.845 56.287 0.000 0.000 0.929 10 K CB -0.259 32.241 32.500 0.000 0.000 0.714 10 K HN 0.351 nan 8.250 nan 0.000 0.440 11 K N 1.126 121.526 120.400 0.000 0.000 2.044 11 K HA -0.220 4.101 4.320 0.002 0.000 0.210 11 K C 1.723 178.323 176.600 0.000 0.000 1.049 11 K CA 1.718 58.005 56.287 0.000 0.000 0.927 11 K CB 0.095 32.595 32.500 -0.000 0.000 0.713 11 K HN 0.087 nan 8.250 nan 0.000 0.443 12 E N 0.348 120.549 120.200 0.000 0.000 2.122 12 E HA -0.036 4.315 4.350 0.002 0.000 0.190 12 E C 2.162 178.762 176.600 0.000 0.000 0.977 12 E CA 0.675 57.075 56.400 0.000 0.000 0.820 12 E CB 0.088 29.788 29.700 0.000 0.000 0.770 12 E HN 0.365 nan 8.360 nan 0.000 0.462 13 L N 0.579 121.802 121.223 0.001 0.000 2.428 13 L HA 0.048 4.389 4.340 0.002 0.000 0.190 13 L C 2.257 179.127 176.870 0.001 0.000 1.255 13 L CA 0.080 54.920 54.840 0.001 0.000 0.848 13 L CB -0.786 41.273 42.059 0.001 0.000 1.088 13 L HN 0.007 nan 8.230 nan 0.000 0.500 14 N N 0.483 119.184 118.700 0.001 0.000 2.122 14 N HA -0.247 4.494 4.740 0.002 0.000 0.199 14 N C 1.846 177.356 175.510 0.001 0.000 1.007 14 N CA 2.213 55.263 53.050 0.001 0.000 0.892 14 N CB -0.178 38.309 38.487 0.000 0.000 1.050 14 N HN 0.203 nan 8.380 nan 0.000 0.468 15 S N 0.749 116.449 115.700 0.000 0.000 2.359 15 S HA -0.069 4.402 4.470 0.002 0.000 0.223 15 S C 0.951 175.551 174.600 0.000 0.000 1.039 15 S CA 0.892 59.092 58.200 0.000 0.000 1.042 15 S CB -0.166 63.033 63.200 0.000 0.000 0.915 15 S HN 0.431 nan 8.310 nan 0.000 0.439 21 D N 1.013 121.415 120.400 0.002 0.000 2.106 21 D HA -0.178 4.463 4.640 0.002 0.000 0.191 21 D C 1.513 177.814 176.300 0.002 0.000 0.997 21 D CA 1.654 55.655 54.000 0.002 0.000 0.834 21 D CB -0.335 40.465 40.800 0.001 0.000 0.956 21 D HN 0.682 nan 8.370 nan 0.000 0.448 22 E N -0.515 119.686 120.200 0.002 0.000 2.394 22 E HA -0.212 4.139 4.350 0.002 0.000 0.202 22 E C 1.259 177.860 176.600 0.003 0.000 1.029 22 E CA 1.514 57.915 56.400 0.002 0.000 0.855 22 E CB 0.119 29.820 29.700 0.002 0.000 0.770 22 E HN 0.507 nan 8.360 nan 0.000 0.527 23 T N -4.902 109.654 114.554 0.004 0.000 2.989 23 T HA 0.106 4.457 4.350 0.002 0.000 0.250 23 T C 1.809 176.513 174.700 0.007 0.000 0.981 23 T CA 0.405 62.509 62.100 0.006 0.000 0.980 23 T CB 0.086 68.958 68.868 0.007 0.000 1.133 23 T HN -0.017 nan 8.240 nan 0.000 0.489 24 S N 1.090 116.794 115.700 0.006 0.000 2.377 24 S HA -0.039 4.432 4.470 0.002 0.000 0.223 24 S C 2.057 176.660 174.600 0.004 0.000 1.030 24 S CA 1.553 59.757 58.200 0.006 0.000 0.970 24 S CB -0.388 62.815 63.200 0.005 0.000 0.830 24 S HN 0.531 nan 8.310 nan 0.000 0.473 25 E N 1.204 121.405 120.200 0.002 0.000 2.072 25 E HA -0.066 4.285 4.350 0.002 0.000 0.191 25 E C 1.862 178.460 176.600 -0.004 0.000 0.985 25 E CA 1.443 57.843 56.400 -0.001 0.000 0.801 25 E CB -0.223 29.476 29.700 -0.002 0.000 0.750 25 E HN 0.268 nan 8.360 nan 0.000 0.452 26 K N 0.445 120.843 120.400 -0.002 0.000 2.147 26 K HA -0.103 4.218 4.320 0.002 0.000 0.205 26 K C 2.066 178.664 176.600 -0.003 0.000 1.049 26 K CA 1.394 57.678 56.287 -0.005 0.000 0.936 26 K CB -0.209 32.290 32.500 -0.001 0.000 0.722 26 K HN 0.234 nan 8.250 nan 0.000 0.446 27 E N 0.524 120.728 120.200 0.007 0.000 2.015 27 E HA -0.207 4.144 4.350 0.002 0.000 0.191 27 E C 2.106 178.715 176.600 0.015 0.000 0.991 27 E CA 1.189 57.600 56.400 0.018 0.000 0.802 27 E CB 0.002 29.714 29.700 0.021 0.000 0.759 27 E HN 0.223 nan 8.360 nan 0.000 0.447 28 Q N 0.108 119.913 119.800 0.008 0.000 2.082 28 Q HA -0.319 4.022 4.340 0.002 0.000 0.211 28 Q C 2.272 178.266 176.000 -0.010 0.000 1.002 28 Q CA 2.334 58.139 55.803 0.004 0.000 0.868 28 Q CB -0.142 28.597 28.738 0.001 0.000 0.931 28 Q HN 0.443 nan 8.270 nan 0.000 0.414 29 Q N -0.522 119.265 119.800 -0.021 0.000 2.167 29 Q HA -0.143 4.198 4.340 0.002 0.000 0.202 29 Q C 1.788 177.739 176.000 -0.082 0.000 0.970 29 Q CA 1.093 56.872 55.803 -0.040 0.000 0.855 29 Q CB 0.141 28.858 28.738 -0.036 0.000 0.911 29 Q HN 0.413 nan 8.270 nan 0.000 0.438 30 E N -0.158 119.987 120.200 -0.091 0.000 2.122 30 E HA -0.059 4.292 4.350 0.002 0.000 0.190 30 E C 1.910 178.360 176.600 -0.251 0.000 0.977 30 E CA 0.554 56.826 56.400 -0.213 0.000 0.820 30 E CB 0.040 29.672 29.700 -0.113 0.000 0.770 30 E HN 0.307 nan 8.360 nan 0.000 0.462 31 A N 1.297 124.105 122.820 -0.020 0.000 1.908 31 A HA -0.207 4.114 4.320 0.002 0.000 0.218 31 A C 2.129 179.728 177.584 0.024 0.000 1.181 31 A CA 1.174 53.256 52.037 0.075 0.000 0.627 31 A CB -0.613 18.427 19.000 0.067 0.000 0.818 31 A HN 0.163 nan 8.150 nan 0.000 0.445 32 I N -0.764 119.792 120.570 -0.023 0.000 2.226 32 I HA -0.265 3.906 4.170 0.002 0.000 0.245 32 I C 2.585 178.682 176.117 -0.033 0.000 1.100 32 I CA 1.837 63.126 61.300 -0.018 0.000 1.374 32 I CB -0.257 37.728 38.000 -0.024 0.000 1.057 32 I HN 0.579 nan 8.210 nan 0.000 0.413 33 E N 0.487 120.626 120.200 -0.100 0.000 2.077 33 E HA -0.269 4.082 4.350 0.002 0.000 0.193 33 E C 2.076 178.634 176.600 -0.070 0.000 0.989 33 E CA 1.577 57.904 56.400 -0.122 0.000 0.800 33 E CB -0.111 29.462 29.700 -0.213 0.000 0.746 33 E HN 0.603 nan 8.360 nan 0.000 0.452 34 H N -0.220 118.852 119.070 0.003 0.000 2.387 34 H HA -0.073 4.484 4.556 0.001 0.000 0.299 34 H C 2.184 177.514 175.328 0.004 0.000 1.090 34 H CA 1.282 57.332 56.048 0.004 0.000 1.332 34 H CB 0.059 29.823 29.762 0.003 0.000 1.386 34 H HN 0.201 nan 8.280 nan 0.000 0.516 35 I N 0.400 121.040 120.570 0.117 0.000 2.252 35 I HA -0.240 3.931 4.170 0.002 0.000 0.245 35 I C 2.245 178.389 176.117 0.046 0.000 1.102 35 I CA 1.456 62.795 61.300 0.066 0.000 1.385 35 I CB -0.094 37.933 38.000 0.044 0.000 1.064 35 I HN 0.269 nan 8.210 nan 0.000 0.414 36 D N 0.921 121.342 120.400 0.034 0.000 2.123 36 D HA -0.231 4.410 4.640 0.002 0.000 0.196 36 D C 2.020 178.338 176.300 0.030 0.000 0.992 36 D CA 1.553 55.567 54.000 0.023 0.000 0.833 36 D CB 0.067 40.873 40.800 0.010 0.000 0.954 36 D HN 0.352 nan 8.370 nan 0.000 0.455 37 E N -0.392 119.836 120.200 0.046 0.000 2.038 37 E HA -0.163 4.188 4.350 0.002 0.000 0.195 37 E C 2.391 179.014 176.600 0.038 0.000 1.000 37 E CA 1.282 57.711 56.400 0.048 0.000 0.803 37 E CB -0.046 29.700 29.700 0.077 0.000 0.750 37 E HN 0.197 nan 8.360 nan 0.000 0.448 38 V N 1.481 121.419 119.914 0.041 0.000 2.287 38 V HA -0.272 3.849 4.120 0.002 0.000 0.248 38 V C 2.389 178.496 176.094 0.023 0.000 1.053 38 V CA 1.631 63.949 62.300 0.029 0.000 1.027 38 V CB -0.582 31.258 31.823 0.028 0.000 0.646 38 V HN 0.220 nan 8.190 nan 0.000 0.447 39 Q N 0.323 120.137 119.800 0.024 0.000 2.173 39 Q HA -0.225 4.116 4.340 0.002 0.000 0.208 39 Q C 2.158 178.168 176.000 0.017 0.000 0.989 39 Q CA 1.727 57.541 55.803 0.019 0.000 0.872 39 Q CB -0.759 27.989 28.738 0.018 0.000 0.909 39 Q HN 0.652 nan 8.270 nan 0.000 0.420 40 N N 0.409 119.120 118.700 0.018 0.000 2.166 40 N HA -0.134 4.607 4.740 0.002 0.000 0.186 40 N C 1.465 176.984 175.510 0.015 0.000 1.019 40 N CA 0.926 53.985 53.050 0.016 0.000 0.856 40 N CB -0.057 38.441 38.487 0.017 0.000 0.993 40 N HN 0.338 nan 8.380 nan 0.000 0.426 41 E N 0.646 120.856 120.200 0.016 0.000 2.106 41 E HA -0.037 4.314 4.350 0.002 0.000 0.192 41 E C 2.191 178.798 176.600 0.013 0.000 0.984 41 E CA 0.382 56.790 56.400 0.013 0.000 0.806 41 E CB -0.197 29.511 29.700 0.013 0.000 0.750 41 E HN 0.438 nan 8.360 nan 0.000 0.458 42 I N 1.785 122.362 120.570 0.013 0.000 2.252 42 I HA -0.249 3.922 4.170 0.002 0.000 0.245 42 I C 1.797 177.922 176.117 0.013 0.000 1.102 42 I CA 1.194 62.501 61.300 0.013 0.000 1.385 42 I CB -0.197 37.810 38.000 0.013 0.000 1.064 42 I HN -0.070 nan 8.210 nan 0.000 0.414 43 D N 0.436 120.844 120.400 0.013 0.000 2.117 43 D HA -0.196 4.445 4.640 0.002 0.000 0.197 43 D C 2.173 178.481 176.300 0.013 0.000 0.987 43 D CA 0.989 54.997 54.000 0.013 0.000 0.829 43 D CB -0.357 40.451 40.800 0.013 0.000 0.961 43 D HN 0.213 nan 8.370 nan 0.000 0.460 44 R N 0.386 120.894 120.500 0.012 0.000 2.096 44 R HA -0.081 4.259 4.340 0.002 0.000 0.235 44 R C 2.246 178.553 176.300 0.012 0.000 1.127 44 R CA 0.798 56.905 56.100 0.012 0.000 0.968 44 R CB -0.245 30.062 30.300 0.012 0.000 0.861 44 R HN 0.201 nan 8.270 nan 0.000 0.440 45 L N 0.651 121.881 121.223 0.012 0.000 2.072 45 L HA -0.146 4.195 4.340 0.002 0.000 0.205 45 L C 2.029 178.907 176.870 0.013 0.000 1.079 45 L CA 0.969 55.816 54.840 0.012 0.000 0.752 45 L CB -0.540 41.526 42.059 0.011 0.000 0.906 45 L HN 0.209 nan 8.230 nan 0.000 0.436 46 N N 0.249 118.957 118.700 0.013 0.000 2.094 46 N HA -0.269 4.472 4.740 0.002 0.000 0.191 46 N C 1.725 177.244 175.510 0.014 0.000 1.023 46 N CA 1.695 54.753 53.050 0.013 0.000 0.857 46 N CB -0.247 38.248 38.487 0.013 0.000 1.013 46 N HN 0.470 nan 8.380 nan 0.000 0.426 47 E N 0.835 121.044 120.200 0.014 0.000 2.106 47 E HA -0.171 4.180 4.350 0.002 0.000 0.192 47 E C 1.633 178.243 176.600 0.015 0.000 0.984 47 E CA 0.888 57.297 56.400 0.015 0.000 0.806 47 E CB 0.009 29.717 29.700 0.014 0.000 0.750 47 E HN 0.425 nan 8.360 nan 0.000 0.458 48 Q N 0.332 120.140 119.800 0.015 0.000 2.046 48 Q HA -0.098 4.242 4.340 0.002 0.000 0.200 48 Q C 2.328 178.338 176.000 0.017 0.000 0.975 48 Q CA 1.268 57.080 55.803 0.015 0.000 0.836 48 Q CB -0.191 28.556 28.738 0.014 0.000 0.896 48 Q HN 0.388 nan 8.270 nan 0.000 0.428 49 A N 1.044 123.874 122.820 0.016 0.000 1.859 49 A HA -0.276 4.045 4.320 0.002 0.000 0.217 49 A C 2.317 179.913 177.584 0.020 0.000 1.198 49 A CA 2.114 54.161 52.037 0.018 0.000 0.629 49 A CB -0.934 18.075 19.000 0.016 0.000 0.830 49 A HN 0.309 nan 8.150 nan 0.000 0.446 50 S N -0.734 114.978 115.700 0.019 0.000 2.369 50 S HA -0.266 4.205 4.470 0.002 0.000 0.225 50 S C 1.967 176.581 174.600 0.023 0.000 1.043 50 S CA 1.690 59.902 58.200 0.021 0.000 1.074 50 S CB -0.473 62.739 63.200 0.019 0.000 0.962 50 S HN 0.723 nan 8.310 nan 0.000 0.433 51 E N 0.931 121.144 120.200 0.021 0.000 2.070 51 E HA -0.242 4.109 4.350 0.002 0.000 0.197 51 E C 2.067 178.682 176.600 0.026 0.000 1.004 51 E CA 1.466 57.879 56.400 0.022 0.000 0.805 51 E CB -0.109 29.603 29.700 0.019 0.000 0.744 51 E HN 0.584 nan 8.360 nan 0.000 0.451 52 E N 0.111 120.327 120.200 0.026 0.000 2.051 52 E HA -0.202 4.149 4.350 0.002 0.000 0.192 52 E C 2.265 178.888 176.600 0.039 0.000 0.991 52 E CA 1.264 57.683 56.400 0.031 0.000 0.799 52 E CB -0.146 29.571 29.700 0.029 0.000 0.748 52 E HN 0.387 nan 8.360 nan 0.000 0.449 53 I N 1.056 121.647 120.570 0.035 0.000 2.208 53 I HA -0.299 3.872 4.170 0.002 0.000 0.245 53 I C 2.327 178.472 176.117 0.047 0.000 1.097 53 I CA 1.054 62.378 61.300 0.039 0.000 1.363 53 I CB -0.173 37.844 38.000 0.030 0.000 1.051 53 I HN 0.116 nan 8.210 nan 0.000 0.413 54 L N 0.195 121.442 121.223 0.040 0.000 2.131 54 L HA -0.209 4.132 4.340 0.002 0.000 0.210 54 L C 2.441 179.338 176.870 0.046 0.000 1.092 54 L CA 1.388 56.252 54.840 0.040 0.000 0.759 54 L CB -0.505 41.574 42.059 0.032 0.000 0.903 54 L HN 0.179 nan 8.230 nan 0.000 0.435 55 K N -0.520 119.907 120.400 0.045 0.000 2.103 55 K HA -0.091 4.230 4.320 0.002 0.000 0.204 55 K C 2.043 178.682 176.600 0.064 0.000 1.052 55 K CA 0.860 57.173 56.287 0.043 0.000 0.945 55 K CB -0.100 32.421 32.500 0.033 0.000 0.722 55 K HN 0.051 nan 8.250 nan 0.000 0.443 56 V N 1.431 121.404 119.914 0.098 0.000 2.295 56 V HA -0.244 3.877 4.120 0.002 0.000 0.246 56 V C 2.302 178.533 176.094 0.228 0.000 1.049 56 V CA 2.031 64.442 62.300 0.186 0.000 1.024 56 V CB -0.380 31.547 31.823 0.173 0.000 0.648 56 V HN 0.338 nan 8.190 nan 0.000 0.447 57 E N 0.105 120.391 120.200 0.142 0.000 2.085 57 E HA -0.258 4.093 4.350 0.002 0.000 0.194 57 E C 2.284 178.952 176.600 0.113 0.000 0.994 57 E CA 1.719 58.195 56.400 0.126 0.000 0.801 57 E CB -0.371 29.372 29.700 0.073 0.000 0.743 57 E HN 0.551 nan 8.360 nan 0.000 0.453 58 Q N 0.315 120.160 119.800 0.074 0.000 2.046 58 Q HA -0.199 4.142 4.340 0.002 0.000 0.200 58 Q C 2.202 178.213 176.000 0.018 0.000 0.975 58 Q CA 1.726 57.555 55.803 0.044 0.000 0.836 58 Q CB -0.186 28.570 28.738 0.030 0.000 0.896 58 Q HN 0.260 nan 8.270 nan 0.000 0.428 59 K N -0.539 119.852 120.400 -0.016 0.000 2.032 59 K HA -0.194 4.127 4.320 0.002 0.000 0.209 59 K C 1.863 178.327 176.600 -0.226 0.000 1.048 59 K CA 1.623 57.819 56.287 -0.152 0.000 0.927 59 K CB -0.216 32.129 32.500 -0.257 0.000 0.712 59 K HN 0.212 nan 8.250 nan 0.000 0.441 60 Y N 0.677 121.008 120.300 0.051 0.000 2.395 60 Y HA -0.005 4.546 4.550 0.002 0.000 0.293 60 Y C 1.911 177.861 175.900 0.084 0.000 1.123 60 Y CA 1.089 59.230 58.100 0.068 0.000 1.227 60 Y CB -0.064 38.431 38.460 0.058 0.000 1.012 60 Y HN 0.262 nan 8.280 nan 0.000 0.552 61 N N 0.061 118.858 118.700 0.161 0.000 2.142 61 N HA -0.163 4.578 4.740 0.002 0.000 0.186 61 N C 1.657 177.224 175.510 0.095 0.000 1.023 61 N CA 0.954 54.070 53.050 0.109 0.000 0.852 61 N CB -0.066 38.458 38.487 0.061 0.000 0.998 61 N HN 0.310 nan 8.380 nan 0.000 0.424 62 K N 0.920 121.356 120.400 0.059 0.000 2.057 62 K HA -0.059 4.262 4.320 0.002 0.000 0.207 62 K C 2.012 178.654 176.600 0.070 0.000 1.049 62 K CA 0.799 57.112 56.287 0.044 0.000 0.931 62 K CB -0.085 32.419 32.500 0.008 0.000 0.714 62 K HN 0.171 nan 8.250 nan 0.000 0.440 63 L N 0.274 121.545 121.223 0.079 0.000 2.093 63 L HA -0.164 4.177 4.340 0.002 0.000 0.208 63 L C 2.457 179.514 176.870 0.313 0.000 1.085 63 L CA 1.242 56.173 54.840 0.152 0.000 0.755 63 L CB -0.252 41.874 42.059 0.112 0.000 0.904 63 L HN 0.137 nan 8.230 nan 0.000 0.435 64 R N -0.658 120.036 120.500 0.324 0.000 2.127 64 R HA -0.126 4.214 4.340 0.002 0.000 0.217 64 R C 2.239 178.835 176.300 0.493 0.000 1.074 64 R CA 0.705 57.092 56.100 0.479 0.000 0.991 64 R CB -0.164 30.418 30.300 0.470 0.000 0.895 64 R HN 0.373 nan 8.270 nan 0.000 0.450 65 Q N 1.189 121.156 119.800 0.278 0.000 2.062 65 Q HA -0.150 4.191 4.340 0.002 0.000 0.209 65 Q C -0.903 175.213 176.000 0.194 0.000 0.996 65 Q CA 1.979 57.912 55.803 0.216 0.000 0.859 65 Q CB -0.625 28.177 28.738 0.107 0.000 0.920 65 Q HN 0.169 nan 8.270 nan 0.000 0.415 66 P HA -0.136 nan 4.420 nan 0.000 0.218 66 P C 0.649 177.868 177.300 -0.134 0.000 1.149 66 P CA 1.211 64.249 63.100 -0.103 0.000 0.817 66 P CB -0.220 31.311 31.700 -0.282 0.000 0.785 67 F N -1.702 118.296 119.950 0.079 0.000 2.146 67 F HA -0.049 4.479 4.527 0.002 0.000 0.298 67 F C 2.229 178.002 175.800 -0.046 0.000 1.096 67 F CA 1.149 59.140 58.000 -0.014 0.000 1.275 67 F CB -1.410 37.553 39.000 -0.063 0.000 1.008 67 F HN -0.207 nan 8.300 nan 0.000 0.480 68 F N 0.484 120.514 119.950 0.134 0.000 2.146 68 F HA -0.190 4.338 4.527 0.001 0.000 0.298 68 F C 2.444 178.279 175.800 0.058 0.000 1.096 68 F CA 1.343 59.373 58.000 0.050 0.000 1.275 68 F CB -1.000 38.068 39.000 0.113 0.000 1.008 68 F HN -0.036 nan 8.300 nan 0.000 0.480 69 Q N 0.017 119.966 119.800 0.249 0.000 2.077 69 Q HA -0.287 4.054 4.340 0.002 0.000 0.206 69 Q C 2.141 178.171 176.000 0.049 0.000 0.989 69 Q CA 1.983 57.864 55.803 0.130 0.000 0.853 69 Q CB -0.307 28.478 28.738 0.077 0.000 0.907 69 Q HN 0.156 nan 8.270 nan 0.000 0.418 70 K N 1.144 121.549 120.400 0.009 0.000 2.057 70 K HA -0.158 4.163 4.320 0.002 0.000 0.207 70 K C 1.920 178.488 176.600 -0.054 0.000 1.049 70 K CA 1.362 57.631 56.287 -0.031 0.000 0.931 70 K CB -0.114 32.357 32.500 -0.049 0.000 0.714 70 K HN 0.022 nan 8.250 nan 0.000 0.440 71 R N -0.227 120.231 120.500 -0.071 0.000 2.081 71 R HA -0.076 4.265 4.340 0.002 0.000 0.235 71 R C 2.083 178.286 176.300 -0.162 0.000 1.131 71 R CA 1.815 57.814 56.100 -0.169 0.000 0.960 71 R CB -0.290 29.846 30.300 -0.273 0.000 0.856 71 R HN 0.187 nan 8.270 nan 0.000 0.436 72 S N 0.750 116.428 115.700 -0.037 0.000 2.359 72 S HA -0.163 4.308 4.470 0.002 0.000 0.224 72 S C 1.591 176.170 174.600 -0.034 0.000 1.035 72 S CA 1.658 59.875 58.200 0.028 0.000 1.018 72 S CB -0.170 63.117 63.200 0.145 0.000 0.876 72 S HN 0.461 nan 8.310 nan 0.000 0.448 73 E N 0.890 121.066 120.200 -0.041 0.000 2.077 73 E HA -0.118 4.233 4.350 0.002 0.000 0.193 73 E C 2.052 178.599 176.600 -0.089 0.000 0.989 73 E CA 0.993 57.359 56.400 -0.056 0.000 0.800 73 E CB -0.314 29.359 29.700 -0.045 0.000 0.746 73 E HN 0.407 nan 8.360 nan 0.000 0.452 74 L N 0.645 121.794 121.223 -0.124 0.000 2.056 74 L HA -0.176 4.164 4.340 0.002 0.000 0.207 74 L C 2.456 179.184 176.870 -0.236 0.000 1.078 74 L CA 0.923 55.666 54.840 -0.163 0.000 0.749 74 L CB -0.357 41.594 42.059 -0.180 0.000 0.901 74 L HN 0.157 nan 8.230 nan 0.000 0.433 75 I N 0.209 120.572 120.570 -0.346 0.000 2.208 75 I HA -0.320 3.851 4.170 0.002 0.000 0.245 75 I C 2.668 178.641 176.117 -0.241 0.000 1.097 75 I CA 1.198 62.180 61.300 -0.530 0.000 1.363 75 I CB -0.535 37.038 38.000 -0.712 0.000 1.051 75 I HN 0.228 nan 8.210 nan 0.000 0.413 76 A N 0.457 123.211 122.820 -0.109 0.000 2.194 76 A HA -0.212 4.109 4.320 0.002 0.000 0.220 76 A C 2.081 179.645 177.584 -0.034 0.000 1.162 76 A CA 1.552 53.568 52.037 -0.035 0.000 0.674 76 A CB -0.477 18.504 19.000 -0.031 0.000 0.789 76 A HN 0.437 nan 8.150 nan 0.000 0.470 77 K N -0.776 119.585 120.400 -0.065 0.000 2.353 77 K HA 0.247 4.568 4.320 0.002 0.000 0.195 77 K C -0.381 176.204 176.600 -0.024 0.000 1.031 77 K CA -0.041 56.223 56.287 -0.038 0.000 1.079 77 K CB 0.564 33.036 32.500 -0.046 0.000 0.857 77 K HN 0.304 nan 8.250 nan 0.000 0.535 78 I N 3.998 124.544 120.570 -0.039 0.000 2.330 78 I HA 0.207 4.378 4.170 0.002 0.000 0.286 78 I C -2.404 173.750 176.117 0.061 0.000 1.025 78 I CA -2.977 58.328 61.300 0.008 0.000 1.197 78 I CB 0.504 38.494 38.000 -0.017 0.000 1.358 78 I HN -0.158 nan 8.210 nan 0.000 0.467 79 P HA 0.171 nan 4.420 nan 0.000 0.271 79 P C -0.053 177.333 177.300 0.144 0.000 1.216 79 P CA 0.162 63.315 63.100 0.088 0.000 0.771 79 P CB 0.488 32.240 31.700 0.086 0.000 0.864 80 N N -0.686 118.107 118.700 0.154 0.000 2.878 80 N HA -0.253 4.488 4.740 0.002 0.000 0.247 80 N C 0.489 176.120 175.510 0.202 0.000 1.021 80 N CA 0.208 53.377 53.050 0.197 0.000 0.873 80 N CB -1.830 36.781 38.487 0.207 0.000 1.128 80 N HN 0.351 nan 8.380 nan 0.000 0.571 81 F N 0.145 120.088 119.950 -0.011 0.000 2.046 81 F HA -0.176 4.352 4.527 0.002 0.000 0.297 81 F C 2.010 177.667 175.800 -0.239 0.000 1.123 81 F CA 1.989 59.833 58.000 -0.261 0.000 1.199 81 F CB -0.252 38.392 39.000 -0.593 0.000 0.972 81 F HN 0.222 nan 8.300 nan 0.000 0.474 82 W N 0.196 121.568 121.300 0.118 0.000 2.381 82 W HA -0.116 4.545 4.660 0.001 0.000 0.301 82 W C 2.440 178.803 176.519 -0.259 0.000 1.205 82 W CA 1.725 58.974 57.345 -0.160 0.000 1.285 82 W CB -0.856 28.572 29.460 -0.054 0.000 1.133 82 W HN -0.081 nan 8.180 nan 0.000 0.521 83 V N -1.183 118.861 119.914 0.216 0.000 2.255 83 V HA -0.352 3.768 4.120 0.002 0.000 0.247 83 V C 1.908 178.076 176.094 0.123 0.000 1.051 83 V CA 2.489 64.921 62.300 0.220 0.000 1.018 83 V CB -1.918 30.034 31.823 0.214 0.000 0.641 83 V HN 0.130 nan 8.190 nan 0.000 0.445 84 T N 0.266 114.854 114.554 0.055 0.000 2.684 84 T HA -0.217 4.134 4.350 0.002 0.000 0.267 84 T C 1.980 176.649 174.700 -0.052 0.000 1.036 84 T CA 2.409 64.501 62.100 -0.014 0.000 1.148 84 T CB -0.675 68.163 68.868 -0.050 0.000 0.863 84 T HN 0.652 nan 8.240 nan 0.000 0.436 85 T N 1.635 116.099 114.554 -0.150 0.000 2.684 85 T HA -0.046 4.305 4.350 0.002 0.000 0.267 85 T C 1.659 176.387 174.700 0.046 0.000 1.036 85 T CA 1.276 63.279 62.100 -0.161 0.000 1.148 85 T CB -0.640 67.933 68.868 -0.491 0.000 0.863 85 T HN 0.425 nan 8.240 nan 0.000 0.436 86 F N 0.717 120.762 119.950 0.159 0.000 2.102 86 F HA -0.110 4.418 4.527 0.002 0.000 0.298 86 F C 2.627 178.473 175.800 0.076 0.000 1.105 86 F CA 0.312 58.380 58.000 0.113 0.000 1.239 86 F CB -0.572 38.478 39.000 0.085 0.000 0.991 86 F HN -0.053 nan 8.300 nan 0.000 0.474 87 V N 0.482 120.538 119.914 0.237 0.000 2.407 87 V HA -0.323 3.798 4.120 0.002 0.000 0.248 87 V C 1.421 177.579 176.094 0.106 0.000 1.055 87 V CA 2.147 64.529 62.300 0.138 0.000 1.049 87 V CB -0.794 31.085 31.823 0.092 0.000 0.662 87 V HN 0.413 nan 8.190 nan 0.000 0.455 88 N N -1.703 117.057 118.700 0.100 0.000 2.494 88 N HA -0.084 4.657 4.740 0.002 0.000 0.182 88 N C 0.843 176.434 175.510 0.135 0.000 1.076 88 N CA -0.048 53.057 53.050 0.092 0.000 0.908 88 N CB -0.005 38.518 38.487 0.059 0.000 0.967 88 N HN 0.493 nan 8.380 nan 0.000 0.449 89 H N 2.329 121.423 119.070 0.039 0.000 2.742 89 H HA 0.077 4.634 4.556 0.001 0.000 0.302 89 H C -1.533 173.783 175.328 -0.019 0.000 1.069 89 H CA -1.779 54.219 56.048 -0.084 0.000 1.446 89 H CB 1.420 31.061 29.762 -0.201 0.000 1.462 89 H HN 0.062 nan 8.280 nan 0.000 0.499 90 P HA -0.210 nan 4.420 nan 0.000 0.216 90 P C 1.147 178.470 177.300 0.038 0.000 1.157 90 P CA 1.399 64.444 63.100 -0.093 0.000 0.880 90 P CB 0.490 32.099 31.700 -0.153 0.000 0.791 91 Q N -0.763 119.144 119.800 0.178 0.000 2.033 91 Q HA -0.044 4.296 4.340 0.002 0.000 0.196 91 Q C 2.322 178.399 176.000 0.129 0.000 0.970 91 Q CA 1.074 56.990 55.803 0.188 0.000 0.828 91 Q CB -0.412 28.455 28.738 0.214 0.000 0.895 91 Q HN 0.035 nan 8.270 nan 0.000 0.440 92 V N 0.063 120.080 119.914 0.171 0.000 2.427 92 V HA -0.230 3.891 4.120 0.002 0.000 0.248 92 V C 2.213 178.330 176.094 0.039 0.000 1.051 92 V CA 1.667 63.956 62.300 -0.018 0.000 1.048 92 V CB -0.553 31.195 31.823 -0.126 0.000 0.666 92 V HN 0.297 nan 8.190 nan 0.000 0.456 93 S N 0.137 115.902 115.700 0.108 0.000 2.365 93 S HA -0.269 4.202 4.470 0.002 0.000 0.225 93 S C 2.226 176.861 174.600 0.057 0.000 1.039 93 S CA 1.691 59.943 58.200 0.088 0.000 1.033 93 S CB -0.476 62.775 63.200 0.086 0.000 0.887 93 S HN 0.662 nan 8.310 nan 0.000 0.447 94 A N 0.735 123.584 122.820 0.048 0.000 2.042 94 A HA -0.092 4.229 4.320 0.002 0.000 0.222 94 A C 1.937 179.540 177.584 0.032 0.000 1.167 94 A CA 1.556 53.614 52.037 0.035 0.000 0.649 94 A CB -0.623 18.393 19.000 0.027 0.000 0.809 94 A HN 0.602 nan 8.150 nan 0.000 0.457 95 L N -1.371 119.869 121.223 0.029 0.000 2.529 95 L HA 0.222 4.563 4.340 0.002 0.000 0.223 95 L C 0.080 177.004 176.870 0.091 0.000 1.113 95 L CA -0.152 54.709 54.840 0.036 0.000 0.861 95 L CB -0.073 41.980 42.059 -0.009 0.000 1.012 95 L HN 0.191 nan 8.230 nan 0.000 0.461 96 L N 1.239 122.507 121.223 0.075 0.000 2.288 96 L HA 0.370 4.711 4.340 0.002 0.000 0.283 96 L C 0.928 177.850 176.870 0.086 0.000 1.072 96 L CA -0.532 54.355 54.840 0.079 0.000 0.862 96 L CB 0.728 42.803 42.059 0.028 0.000 1.245 96 L HN 0.001 nan 8.230 nan 0.000 0.432 97 G N 1.483 110.348 108.800 0.108 0.000 2.614 97 G HA2 0.023 3.984 3.960 0.002 0.000 0.239 97 G HA3 0.023 3.984 3.960 0.002 0.000 0.239 97 G C 0.669 175.629 174.900 0.100 0.000 1.240 97 G CA -0.355 44.803 45.100 0.097 0.000 0.842 97 G HN 0.733 nan 8.290 nan 0.000 0.584 98 E N 0.063 120.314 120.200 0.085 0.000 2.171 98 E HA -0.132 4.219 4.350 0.002 0.000 0.197 98 E C 2.290 178.953 176.600 0.104 0.000 0.997 98 E CA 1.453 57.905 56.400 0.086 0.000 0.810 98 E CB 0.169 29.913 29.700 0.073 0.000 0.738 98 E HN 0.602 nan 8.360 nan 0.000 0.467 99 E N 0.418 120.684 120.200 0.110 0.000 2.112 99 E HA -0.127 4.224 4.350 0.002 0.000 0.190 99 E C 1.409 178.069 176.600 0.100 0.000 0.979 99 E CA 0.816 57.279 56.400 0.105 0.000 0.814 99 E CB -0.056 29.703 29.700 0.098 0.000 0.762 99 E HN 0.348 nan 8.360 nan 0.000 0.460 100 D N 1.148 121.656 120.400 0.180 0.000 2.144 100 D HA -0.133 4.508 4.640 0.002 0.000 0.199 100 D C 1.780 178.208 176.300 0.213 0.000 0.984 100 D CA 0.808 54.982 54.000 0.289 0.000 0.834 100 D CB -0.143 40.807 40.800 0.251 0.000 0.955 100 D HN 0.298 nan 8.370 nan 0.000 0.465 101 E N 0.784 121.075 120.200 0.152 0.000 2.085 101 E HA -0.172 4.179 4.350 0.002 0.000 0.194 101 E C 2.019 178.748 176.600 0.216 0.000 0.994 101 E CA 0.780 57.276 56.400 0.160 0.000 0.801 101 E CB -0.002 29.772 29.700 0.124 0.000 0.743 101 E HN 0.397 nan 8.360 nan 0.000 0.453 102 E N 0.370 120.690 120.200 0.199 0.000 2.058 102 E HA -0.230 4.121 4.350 0.002 0.000 0.194 102 E C 2.084 178.934 176.600 0.418 0.000 0.997 102 E CA 1.039 57.603 56.400 0.273 0.000 0.801 102 E CB -0.139 29.733 29.700 0.286 0.000 0.746 102 E HN 0.233 nan 8.360 nan 0.000 0.450 103 A N 1.233 124.174 122.820 0.201 0.000 1.898 103 A HA -0.149 4.172 4.320 0.002 0.000 0.216 103 A C 2.135 180.120 177.584 0.667 0.000 1.181 103 A CA 1.162 53.359 52.037 0.266 0.000 0.620 103 A CB -0.326 18.625 19.000 -0.081 0.000 0.819 103 A HN 0.138 nan 8.150 nan 0.000 0.442 104 M N -0.423 119.509 119.600 0.553 0.000 2.446 104 M HA -0.125 4.356 4.480 0.002 0.000 0.263 104 M C 1.912 178.469 176.300 0.427 0.000 1.066 104 M CA 1.259 56.870 55.300 0.518 0.000 1.087 104 M CB -1.151 31.638 32.600 0.316 0.000 1.406 104 M HN 0.725 nan 8.290 nan 0.000 0.459 105 H N 0.092 119.337 119.070 0.292 0.000 2.491 105 H HA -0.155 4.402 4.556 0.001 0.000 0.290 105 H C 0.723 176.083 175.328 0.052 0.000 1.050 105 H CA 1.370 57.480 56.048 0.103 0.000 1.309 105 H CB 0.029 29.765 29.762 -0.043 0.000 1.392 105 H HN 0.398 nan 8.280 nan 0.000 0.554 106 Y N 0.283 120.673 120.300 0.150 0.000 2.466 106 Y HA 0.092 4.642 4.550 0.001 0.000 0.272 106 Y C 0.607 176.600 175.900 0.155 0.000 1.169 106 Y CA -0.479 57.689 58.100 0.114 0.000 1.285 106 Y CB 0.335 38.954 38.460 0.265 0.000 1.078 106 Y HN 0.054 nan 8.280 nan 0.000 0.523 107 L N 1.785 123.125 121.223 0.194 0.000 2.385 107 L HA 0.116 4.456 4.340 0.002 0.000 0.281 107 L C 1.274 178.189 176.870 0.075 0.000 1.106 107 L CA 0.486 55.243 54.840 -0.139 0.000 0.856 107 L CB 0.343 42.338 42.059 -0.107 0.000 1.186 107 L HN 0.236 nan 8.230 nan 0.000 0.453 108 T N 1.953 116.560 114.554 0.088 0.000 3.037 108 T HA 0.191 4.542 4.350 0.002 0.000 0.252 108 T C 0.800 175.628 174.700 0.214 0.000 1.073 108 T CA -0.060 62.128 62.100 0.147 0.000 1.091 108 T CB -0.023 68.913 68.868 0.114 0.000 0.935 108 T HN 0.550 nan 8.240 nan 0.000 0.488 109 R N 0.354 120.966 120.500 0.187 0.000 2.522 109 R HA 0.560 4.900 4.340 0.002 0.000 0.273 109 R C -2.418 173.883 176.300 0.001 0.000 1.133 109 R CA -0.498 55.693 56.100 0.153 0.000 0.969 109 R CB 2.043 32.345 30.300 0.003 0.000 1.235 109 R HN 0.105 nan 8.270 nan 0.000 0.433 110 V N 2.974 122.683 119.914 -0.342 0.000 2.513 110 V HA 0.489 4.610 4.120 0.002 0.000 0.299 110 V C -0.678 175.301 176.094 -0.192 0.000 1.035 110 V CA -0.640 61.302 62.300 -0.597 0.000 0.889 110 V CB 1.776 32.722 31.823 -1.462 0.000 0.988 110 V HN 0.753 nan 8.190 nan 0.000 0.440 111 E N 2.947 122.967 120.200 -0.300 0.000 2.265 111 E HA 0.557 4.908 4.350 0.002 0.000 0.262 111 E C -1.528 174.669 176.600 -0.671 0.000 0.889 111 E CA -0.340 55.851 56.400 -0.348 0.000 0.789 111 E CB 1.970 31.680 29.700 0.017 0.000 1.221 111 E HN 0.393 nan 8.360 nan 0.000 0.414 112 V N 4.261 123.360 119.914 -1.358 0.000 2.370 112 V HA 0.562 4.682 4.120 0.002 0.000 0.283 112 V C -0.341 175.299 176.094 -0.758 0.000 1.023 112 V CA -0.495 61.169 62.300 -1.059 0.000 0.857 112 V CB 1.622 32.638 31.823 -1.344 0.000 0.985 112 V HN 0.776 nan 8.190 nan 0.000 0.443 113 T N 4.494 118.776 114.554 -0.453 0.000 2.848 113 T HA 0.551 4.902 4.350 0.002 0.000 0.285 113 T C -0.622 173.651 174.700 -0.712 0.000 0.995 113 T CA -0.694 61.135 62.100 -0.451 0.000 0.970 113 T CB 1.595 70.299 68.868 -0.275 0.000 0.976 113 T HN 0.713 nan 8.240 nan 0.000 0.441 114 E N 1.290 121.091 120.200 -0.664 0.000 2.199 114 E HA 0.422 4.773 4.350 0.002 0.000 0.269 114 E C -0.495 175.734 176.600 -0.618 0.000 0.899 114 E CA -0.666 55.374 56.400 -0.599 0.000 0.772 114 E CB 1.545 31.067 29.700 -0.297 0.000 1.155 114 E HN 0.628 nan 8.360 nan 0.000 0.408 115 F N 0.769 120.724 119.950 0.010 0.000 2.678 115 F HA 0.127 4.655 4.527 0.001 0.000 0.305 115 F C 1.714 177.511 175.800 -0.006 0.000 1.090 115 F CA -0.283 57.711 58.000 -0.009 0.000 1.272 115 F CB 0.361 39.341 39.000 -0.033 0.000 1.060 115 F HN 0.447 nan 8.300 nan 0.000 0.576 116 E N 1.208 121.465 120.200 0.096 0.000 2.315 116 E HA -0.246 4.104 4.350 0.002 0.000 0.215 116 E C -0.211 176.435 176.600 0.076 0.000 1.069 116 E CA 1.500 57.947 56.400 0.078 0.000 0.859 116 E CB -0.532 29.190 29.700 0.036 0.000 0.743 116 E HN 0.403 nan 8.360 nan 0.000 0.469 117 D N -0.627 119.818 120.400 0.075 0.000 2.417 117 D HA 0.126 4.766 4.640 0.002 0.000 0.250 117 D C 0.082 176.419 176.300 0.061 0.000 1.166 117 D CA 0.310 54.345 54.000 0.060 0.000 0.881 117 D CB 0.289 41.120 40.800 0.051 0.000 1.164 117 D HN 0.073 nan 8.370 nan 0.000 0.467 118 I N 0.949 121.545 120.570 0.044 0.000 7.277 118 I HA -0.320 3.850 4.170 0.002 0.000 0.126 118 I C 0.464 176.608 176.117 0.046 0.000 1.720 118 I CA 0.369 61.690 61.300 0.034 0.000 2.268 118 I CB -1.063 36.949 38.000 0.019 0.000 3.404 118 I HN 0.509 nan 8.210 nan 0.000 0.234 119 K N 3.125 123.557 120.400 0.054 0.000 2.491 119 K HA 0.117 4.438 4.320 0.002 0.000 0.279 119 K C 0.702 177.336 176.600 0.056 0.000 1.026 119 K CA 0.671 57.000 56.287 0.070 0.000 1.070 119 K CB 0.411 32.949 32.500 0.062 0.000 0.887 119 K HN 0.472 nan 8.250 nan 0.000 0.481 120 S N 2.571 118.313 115.700 0.070 0.000 3.021 120 S HA 0.206 4.677 4.470 0.002 0.000 0.252 120 S C 0.457 175.007 174.600 -0.083 0.000 0.996 120 S CA -0.271 57.887 58.200 -0.070 0.000 1.084 120 S CB 0.983 64.082 63.200 -0.169 0.000 1.021 120 S HN 1.110 nan 8.310 nan 0.000 0.566 121 G N 2.292 111.131 108.800 0.064 0.000 2.591 121 G HA2 -0.278 3.683 3.960 0.002 0.000 0.298 121 G HA3 -0.278 3.683 3.960 0.002 0.000 0.298 121 G C -0.359 174.666 174.900 0.209 0.000 1.195 121 G CA 0.980 46.161 45.100 0.134 0.000 0.989 121 G HN 1.074 nan 8.290 nan 0.000 0.551 122 Y N -1.459 118.851 120.300 0.017 0.000 2.705 122 Y HA 0.865 5.416 4.550 0.001 0.000 0.332 122 Y C -0.448 175.508 175.900 0.094 0.000 1.221 122 Y CA -0.668 57.325 58.100 -0.177 0.000 1.059 122 Y CB 1.206 39.529 38.460 -0.227 0.000 1.298 122 Y HN 0.912 nan 8.280 nan 0.000 0.459 123 R N 1.859 122.391 120.500 0.053 0.000 2.604 123 R HA 0.727 5.068 4.340 0.002 0.000 0.281 123 R C -2.274 174.084 176.300 0.097 0.000 1.020 123 R CA -0.653 55.514 56.100 0.111 0.000 0.899 123 R CB 1.779 32.214 30.300 0.224 0.000 1.205 123 R HN 0.879 nan 8.270 nan 0.000 0.450 124 I N 3.649 124.313 120.570 0.156 0.000 2.389 124 I HA 0.327 4.498 4.170 0.002 0.000 0.288 124 I C -0.800 175.314 176.117 -0.006 0.000 0.999 124 I CA -0.889 60.433 61.300 0.037 0.000 1.129 124 I CB 1.974 40.122 38.000 0.247 0.000 1.288 124 I HN 0.484 nan 8.210 nan 0.000 0.444 125 D N 6.472 126.772 120.400 -0.167 0.000 2.217 125 D HA 0.405 5.046 4.640 0.002 0.000 0.243 125 D C -0.957 175.196 176.300 -0.245 0.000 1.054 125 D CA -0.115 53.822 54.000 -0.104 0.000 0.838 125 D CB 2.186 42.947 40.800 -0.065 0.000 1.162 125 D HN 0.171 nan 8.370 nan 0.000 0.472 126 F N 1.920 121.905 119.950 0.059 0.000 2.347 126 F HA 0.246 4.774 4.527 0.002 0.000 0.366 126 F C -0.209 175.581 175.800 -0.016 0.000 1.107 126 F CA -0.899 57.161 58.000 0.100 0.000 1.058 126 F CB 0.686 39.926 39.000 0.400 0.000 1.236 126 F HN 0.170 nan 8.300 nan 0.000 0.456 127 Y N 3.215 123.553 120.300 0.064 0.000 2.365 127 Y HA 0.413 4.964 4.550 0.002 0.000 0.340 127 Y C -0.503 175.394 175.900 -0.004 0.000 1.016 127 Y CA -0.678 57.486 58.100 0.105 0.000 1.196 127 Y CB 0.480 38.987 38.460 0.078 0.000 1.167 127 Y HN 0.356 nan 8.280 nan 0.000 0.509 128 F N 2.295 122.463 119.950 0.363 0.000 2.467 128 F HA 0.297 4.825 4.527 0.001 0.000 0.336 128 F C 0.257 176.206 175.800 0.248 0.000 1.123 128 F CA -1.226 56.977 58.000 0.338 0.000 0.964 128 F CB 0.981 40.217 39.000 0.393 0.000 1.136 128 F HN 0.438 nan 8.300 nan 0.000 0.447 129 D N 1.552 122.184 120.400 0.386 0.000 2.362 129 D HA -0.036 4.605 4.640 0.002 0.000 0.238 129 D C 0.116 176.546 176.300 0.217 0.000 1.212 129 D CA -0.039 54.133 54.000 0.286 0.000 0.902 129 D CB 0.526 41.494 40.800 0.280 0.000 1.180 129 D HN 0.565 nan 8.370 nan 0.000 0.445 130 E N 0.509 120.789 120.200 0.132 0.000 2.765 130 E HA -0.112 4.239 4.350 0.002 0.000 0.256 130 E C -0.578 175.953 176.600 -0.116 0.000 0.935 130 E CA 0.324 56.735 56.400 0.019 0.000 0.954 130 E CB -0.071 29.652 29.700 0.038 0.000 0.908 130 E HN 0.469 nan 8.360 nan 0.000 0.500 131 N N 2.500 120.986 118.700 -0.357 0.000 2.396 131 N HA 0.317 5.058 4.740 0.002 0.000 0.275 131 N C -2.637 172.507 175.510 -0.609 0.000 1.218 131 N CA -1.431 51.123 53.050 -0.828 0.000 0.812 131 N CB 1.897 39.669 38.487 -1.191 0.000 1.592 131 N HN -0.011 nan 8.380 nan 0.000 0.480 132 P HA -0.060 nan 4.420 nan 0.000 0.223 132 P C 0.037 176.978 177.300 -0.598 0.000 1.144 132 P CA 1.193 63.944 63.100 -0.582 0.000 0.783 132 P CB -0.081 31.200 31.700 -0.699 0.000 0.771 133 Y N -1.143 118.921 120.300 -0.393 0.000 2.266 133 Y HA 0.162 4.713 4.550 0.002 0.000 0.294 133 Y C 1.310 177.120 175.900 -0.150 0.000 1.127 133 Y CA 0.184 58.130 58.100 -0.257 0.000 1.140 133 Y CB -0.247 38.032 38.460 -0.301 0.000 1.071 133 Y HN -0.130 nan 8.280 nan 0.000 0.525 134 F N -2.624 117.261 119.950 -0.108 0.000 2.664 134 F HA 0.543 5.071 4.527 0.001 0.000 0.317 134 F C 0.459 176.126 175.800 -0.221 0.000 1.108 134 F CA -1.670 56.180 58.000 -0.250 0.000 0.957 134 F CB 0.949 39.578 39.000 -0.619 0.000 1.365 134 F HN -0.275 nan 8.300 nan 0.000 0.475 135 E N -0.313 119.942 120.200 0.091 0.000 2.318 135 E HA 0.047 4.398 4.350 0.002 0.000 0.193 135 E C -0.512 176.128 176.600 0.067 0.000 0.998 135 E CA 0.177 56.595 56.400 0.030 0.000 0.859 135 E CB -0.066 29.630 29.700 -0.007 0.000 0.812 135 E HN 0.587 nan 8.360 nan 0.000 0.492 136 N N 1.566 120.322 118.700 0.093 0.000 2.447 136 N HA -0.020 4.721 4.740 0.002 0.000 0.263 136 N C 0.287 175.896 175.510 0.165 0.000 1.226 136 N CA 0.276 53.334 53.050 0.012 0.000 0.906 136 N CB 0.625 38.960 38.487 -0.252 0.000 1.060 136 N HN -0.039 nan 8.380 nan 0.000 0.468 137 K N 0.540 121.014 120.400 0.123 0.000 2.288 137 K HA 0.073 4.394 4.320 0.002 0.000 0.201 137 K C -0.286 176.446 176.600 0.220 0.000 1.048 137 K CA 0.660 57.066 56.287 0.199 0.000 0.956 137 K CB 0.385 32.976 32.500 0.152 0.000 0.746 137 K HN 0.283 nan 8.250 nan 0.000 0.461 138 V N 1.779 121.735 119.914 0.069 0.000 2.668 138 V HA 0.285 4.406 4.120 0.002 0.000 0.304 138 V C -1.008 175.034 176.094 -0.087 0.000 1.071 138 V CA -0.831 61.429 62.300 -0.066 0.000 0.894 138 V CB 1.942 33.557 31.823 -0.345 0.000 1.008 138 V HN 0.037 nan 8.190 nan 0.000 0.425 139 L N 3.669 124.903 121.223 0.019 0.000 2.287 139 L HA 0.686 5.027 4.340 0.002 0.000 0.287 139 L C 0.018 176.964 176.870 0.127 0.000 1.022 139 L CA -0.015 54.702 54.840 -0.205 0.000 0.814 139 L CB 1.763 43.418 42.059 -0.673 0.000 1.217 139 L HN 0.657 nan 8.230 nan 0.000 0.420 140 S N 2.893 118.632 115.700 0.066 0.000 2.536 140 S HA 0.598 5.069 4.470 0.002 0.000 0.298 140 S C -0.775 173.937 174.600 0.187 0.000 1.083 140 S CA -0.855 57.457 58.200 0.186 0.000 0.995 140 S CB 2.683 65.895 63.200 0.021 0.000 1.058 140 S HN 0.464 nan 8.310 nan 0.000 0.488 141 K N 1.531 121.981 120.400 0.085 0.000 2.482 141 K HA 0.378 4.699 4.320 0.002 0.000 0.251 141 K C -1.294 175.045 176.600 -0.435 0.000 0.936 141 K CA -0.395 55.695 56.287 -0.329 0.000 0.791 141 K CB 1.357 33.389 32.500 -0.779 0.000 1.213 141 K HN 0.684 nan 8.250 nan 0.000 0.428 142 E N 2.811 122.689 120.200 -0.537 0.000 2.221 142 E HA 0.420 4.771 4.350 0.002 0.000 0.268 142 E C -1.191 175.008 176.600 -0.669 0.000 0.933 142 E CA -0.869 55.302 56.400 -0.381 0.000 0.809 142 E CB 1.660 31.339 29.700 -0.035 0.000 1.190 142 E HN 0.296 nan 8.360 nan 0.000 0.406 143 F N 0.901 120.690 119.950 -0.268 0.000 2.579 143 F HA 0.297 4.825 4.527 0.001 0.000 0.325 143 F C -0.046 175.682 175.800 -0.120 0.000 1.162 143 F CA -0.832 57.003 58.000 -0.275 0.000 0.946 143 F CB 1.128 39.718 39.000 -0.683 0.000 1.211 143 F HN 0.428 nan 8.300 nan 0.000 0.447 153 S N 1.217 116.831 115.700 -0.144 0.000 2.548 153 S HA 0.685 5.155 4.470 0.002 0.000 0.278 153 S C -2.194 172.229 174.600 -0.295 0.000 1.150 153 S CA -0.626 57.408 58.200 -0.276 0.000 0.907 153 S CB 1.096 64.102 63.200 -0.324 0.000 1.108 153 S HN 0.494 nan 8.310 nan 0.000 0.459 154 K N 1.599 121.795 120.400 -0.341 0.000 2.375 154 K HA 0.756 5.077 4.320 0.002 0.000 0.249 154 K C -1.048 175.368 176.600 -0.308 0.000 0.942 154 K CA -0.657 55.465 56.287 -0.275 0.000 0.806 154 K CB 1.831 34.204 32.500 -0.211 0.000 1.227 154 K HN 0.583 nan 8.250 nan 0.000 0.430 155 S N 0.130 115.693 115.700 -0.228 0.000 2.556 155 S HA 0.472 4.943 4.470 0.002 0.000 0.271 155 S C -1.044 173.489 174.600 -0.112 0.000 1.135 155 S CA -0.459 57.635 58.200 -0.177 0.000 0.858 155 S CB 1.113 64.192 63.200 -0.201 0.000 1.114 155 S HN 0.450 nan 8.310 nan 0.000 0.468 156 T N 3.696 118.197 114.554 -0.088 0.000 2.916 156 T HA 0.201 4.552 4.350 0.002 0.000 0.303 156 T C -0.383 174.195 174.700 -0.203 0.000 1.025 156 T CA -0.190 61.805 62.100 -0.176 0.000 1.142 156 T CB 0.233 68.933 68.868 -0.280 0.000 0.947 156 T HN 0.529 nan 8.240 nan 0.000 0.544 157 E N 3.072 123.157 120.200 -0.192 0.000 2.180 157 E HA 0.189 4.540 4.350 0.002 0.000 0.283 157 E C -0.097 176.318 176.600 -0.307 0.000 1.061 157 E CA -0.188 56.099 56.400 -0.188 0.000 0.861 157 E CB 0.828 30.452 29.700 -0.127 0.000 1.056 157 E HN 0.527 nan 8.360 nan 0.000 0.407 158 I N 3.070 123.385 120.570 -0.425 0.000 2.452 158 I HA -0.001 4.170 4.170 0.002 0.000 0.287 158 I C 0.789 176.557 176.117 -0.582 0.000 1.079 158 I CA 0.017 60.859 61.300 -0.764 0.000 1.387 158 I CB 0.270 37.484 38.000 -1.311 0.000 1.404 158 I HN 0.086 nan 8.210 nan 0.000 0.522 159 K N 6.770 126.903 120.400 -0.444 0.000 2.180 159 K HA 0.176 4.496 4.320 0.002 0.000 0.250 159 K C -1.104 175.417 176.600 -0.132 0.000 1.135 159 K CA -0.422 55.744 56.287 -0.202 0.000 1.037 159 K CB 0.103 32.533 32.500 -0.116 0.000 1.624 159 K HN 0.406 nan 8.250 nan 0.000 0.382 160 W N 2.627 123.916 121.300 -0.018 0.000 2.257 160 W HA -0.013 4.648 4.660 0.002 0.000 0.337 160 W C 0.757 177.279 176.519 0.005 0.000 1.321 160 W CA -0.285 57.072 57.345 0.019 0.000 1.267 160 W CB 0.303 29.762 29.460 -0.002 0.000 1.187 160 W HN 0.189 nan 8.180 nan 0.000 0.565 161 K N 2.089 122.645 120.400 0.259 0.000 2.202 161 K HA 0.150 4.471 4.320 0.002 0.000 0.264 161 K C 0.448 177.107 176.600 0.098 0.000 1.010 161 K CA -0.584 55.770 56.287 0.111 0.000 0.940 161 K CB 0.649 33.161 32.500 0.021 0.000 0.983 161 K HN 0.315 nan 8.250 nan 0.000 0.475 162 S N 1.039 116.766 115.700 0.046 0.000 2.810 162 S HA -0.027 4.444 4.470 0.002 0.000 0.329 162 S C 1.266 175.873 174.600 0.012 0.000 1.231 162 S CA 1.233 59.449 58.200 0.026 0.000 1.042 162 S CB -0.253 62.951 63.200 0.007 0.000 0.756 162 S HN 0.909 nan 8.310 nan 0.000 0.504 163 G N 3.747 112.549 108.800 0.004 0.000 2.196 163 G HA2 -0.291 3.670 3.960 0.002 0.000 0.268 163 G HA3 -0.291 3.670 3.960 0.002 0.000 0.268 163 G C 0.918 175.807 174.900 -0.018 0.000 0.975 163 G CA 0.667 45.759 45.100 -0.014 0.000 0.648 163 G HN 0.616 nan 8.290 nan 0.000 0.538 164 K N 0.444 120.850 120.400 0.009 0.000 2.352 164 K HA 0.088 4.409 4.320 0.002 0.000 0.194 164 K C 0.770 177.318 176.600 -0.087 0.000 1.038 164 K CA 0.071 56.389 56.287 0.052 0.000 1.023 164 K CB 0.027 32.615 32.500 0.147 0.000 0.840 164 K HN 0.467 nan 8.250 nan 0.000 0.519 165 D N 1.565 121.798 120.400 -0.278 0.000 2.772 165 D HA -0.140 4.501 4.640 0.002 0.000 0.227 165 D C 0.743 176.481 176.300 -0.937 0.000 1.114 165 D CA 0.530 53.926 54.000 -1.006 0.000 0.832 165 D CB 0.590 40.974 40.800 -0.693 0.000 1.154 165 D HN 0.044 nan 8.370 nan 0.000 0.514 166 M N 1.844 120.584 119.600 -1.433 0.000 2.435 166 M HA -0.035 4.446 4.480 0.002 0.000 0.265 166 M C 0.979 177.079 176.300 -0.333 0.000 1.104 166 M CA 0.491 55.429 55.300 -0.604 0.000 1.140 166 M CB 0.282 32.699 32.600 -0.304 0.000 1.372 166 M HN 0.258 nan 8.290 nan 0.000 0.456 190 F N 1.886 122.031 119.950 0.325 0.000 2.699 190 F HA 0.053 4.581 4.527 0.001 0.000 0.298 190 F C 2.028 177.998 175.800 0.283 0.000 1.154 190 F CA 1.618 59.858 58.000 0.400 0.000 1.457 190 F CB -0.775 38.602 39.000 0.628 0.000 1.106 190 F HN -0.042 nan 8.300 nan 0.000 0.585 191 T N -1.173 113.542 114.554 0.267 0.000 2.881 191 T HA -0.264 4.087 4.350 0.002 0.000 0.270 191 T C 1.606 176.354 174.700 0.080 0.000 1.068 191 T CA 1.137 63.334 62.100 0.161 0.000 1.131 191 T CB -0.505 68.418 68.868 0.092 0.000 0.871 191 T HN 0.515 nan 8.240 nan 0.000 0.479 192 W N 1.409 122.521 121.300 -0.313 0.000 2.341 192 W HA -0.070 4.591 4.660 0.001 0.000 0.283 192 W C 0.710 176.907 176.519 -0.536 0.000 1.215 192 W CA 0.476 57.498 57.345 -0.537 0.000 1.211 192 W CB -0.704 28.159 29.460 -0.994 0.000 1.131 192 W HN 0.275 nan 8.180 nan 0.000 0.552 193 F N -0.261 119.590 119.950 -0.165 0.000 2.664 193 F HA 0.160 4.688 4.527 0.002 0.000 0.301 193 F C 1.180 176.877 175.800 -0.172 0.000 1.126 193 F CA 0.326 58.174 58.000 -0.254 0.000 1.373 193 F CB -0.530 38.368 39.000 -0.171 0.000 1.042 193 F HN -0.443 nan 8.300 nan 0.000 0.535 201 A N 1.035 123.951 122.820 0.161 0.000 2.248 201 A HA 0.146 4.467 4.320 0.002 0.000 0.210 201 A C 1.733 179.566 177.584 0.416 0.000 1.174 201 A CA 1.766 54.001 52.037 0.330 0.000 0.750 201 A CB -0.337 18.784 19.000 0.202 0.000 0.780 201 A HN 0.270 nan 8.150 nan 0.000 0.478 202 D N 0.354 120.902 120.400 0.246 0.000 2.117 202 D HA -0.157 4.484 4.640 0.002 0.000 0.197 202 D C 1.757 178.110 176.300 0.088 0.000 0.987 202 D CA 1.490 55.584 54.000 0.155 0.000 0.829 202 D CB -0.211 40.659 40.800 0.117 0.000 0.961 202 D HN 0.654 nan 8.370 nan 0.000 0.460 203 E N 0.307 120.557 120.200 0.083 0.000 2.026 203 E HA -0.210 4.141 4.350 0.002 0.000 0.206 203 E C 2.105 178.699 176.600 -0.011 0.000 1.028 203 E CA 0.858 57.276 56.400 0.030 0.000 0.845 203 E CB -0.244 29.469 29.700 0.022 0.000 0.772 203 E HN 0.087 nan 8.360 nan 0.000 0.462 204 L N 0.781 121.981 121.223 -0.038 0.000 2.042 204 L HA -0.080 4.261 4.340 0.002 0.000 0.210 204 L C 2.142 178.938 176.870 -0.123 0.000 1.076 204 L CA 2.353 57.072 54.840 -0.201 0.000 0.749 204 L CB -0.934 40.793 42.059 -0.553 0.000 0.893 204 L HN 0.177 nan 8.230 nan 0.000 0.432 205 G N -1.222 107.643 108.800 0.108 0.000 2.440 205 G HA2 -0.334 3.626 3.960 0.002 0.000 0.218 205 G HA3 -0.334 3.626 3.960 0.002 0.000 0.218 205 G C 1.493 176.344 174.900 -0.083 0.000 1.154 205 G CA 0.936 46.048 45.100 0.020 0.000 0.767 205 G HN 0.451 nan 8.290 nan 0.000 0.552 206 E N -0.249 119.895 120.200 -0.094 0.000 2.106 206 E HA -0.028 4.323 4.350 0.002 0.000 0.192 206 E C 2.783 179.333 176.600 -0.084 0.000 0.984 206 E CA 0.488 56.816 56.400 -0.119 0.000 0.806 206 E CB -0.181 29.479 29.700 -0.067 0.000 0.750 206 E HN 0.235 nan 8.360 nan 0.000 0.458 207 V N 0.754 120.625 119.914 -0.072 0.000 2.261 207 V HA -0.282 3.838 4.120 0.002 0.000 0.246 207 V C 2.242 178.299 176.094 -0.061 0.000 1.047 207 V CA 1.836 64.088 62.300 -0.080 0.000 1.015 207 V CB -0.483 31.246 31.823 -0.157 0.000 0.642 207 V HN 0.303 nan 8.190 nan 0.000 0.446 208 I N -0.131 120.409 120.570 -0.050 0.000 2.163 208 I HA -0.300 3.871 4.170 0.002 0.000 0.243 208 I C 2.612 178.809 176.117 0.134 0.000 1.085 208 I CA 2.129 63.482 61.300 0.088 0.000 1.347 208 I CB -0.478 37.586 38.000 0.106 0.000 1.044 208 I HN 0.305 nan 8.210 nan 0.000 0.408 209 K N 0.666 121.056 120.400 -0.017 0.000 2.025 209 K HA -0.199 4.122 4.320 0.002 0.000 0.207 209 K C 1.494 178.115 176.600 0.033 0.000 1.049 209 K CA 1.910 58.133 56.287 -0.107 0.000 0.933 209 K CB 0.095 32.276 32.500 -0.531 0.000 0.714 209 K HN 0.250 nan 8.250 nan 0.000 0.438 210 D N -0.465 119.939 120.400 0.007 0.000 2.379 210 D HA -0.050 4.591 4.640 0.002 0.000 0.218 210 D C 1.196 177.572 176.300 0.127 0.000 1.006 210 D CA 0.694 54.718 54.000 0.040 0.000 0.893 210 D CB 0.218 41.009 40.800 -0.014 0.000 1.019 210 D HN 0.238 nan 8.370 nan 0.000 0.503 211 D N 0.215 120.707 120.400 0.153 0.000 2.527 211 D HA 0.101 4.742 4.640 0.002 0.000 0.249 211 D C 2.132 178.641 176.300 0.349 0.000 1.029 211 D CA 0.289 54.433 54.000 0.240 0.000 0.951 211 D CB 0.207 41.148 40.800 0.234 0.000 1.093 211 D HN -0.008 nan 8.370 nan 0.000 0.464 212 I N 0.097 120.853 120.570 0.310 0.000 2.233 212 I HA -0.112 4.059 4.170 0.002 0.000 0.243 212 I C 2.413 178.849 176.117 0.531 0.000 1.093 212 I CA 0.443 62.009 61.300 0.444 0.000 1.380 212 I CB -0.344 37.897 38.000 0.401 0.000 1.067 212 I HN 0.256 nan 8.210 nan 0.000 0.413 213 W N 3.374 124.875 121.300 0.336 0.000 2.318 213 W HA -0.170 4.491 4.660 0.001 0.000 0.313 213 W C -0.734 176.039 176.519 0.424 0.000 1.221 213 W CA 1.875 59.447 57.345 0.378 0.000 1.266 213 W CB -1.389 28.209 29.460 0.230 0.000 1.150 213 W HN 0.077 nan 8.180 nan 0.000 0.496 214 P HA -0.145 nan 4.420 nan 0.000 0.218 214 P C 0.185 177.503 177.300 0.030 0.000 1.148 214 P CA 1.762 65.009 63.100 0.245 0.000 0.822 214 P CB -0.055 31.780 31.700 0.224 0.000 0.784 215 N N -2.219 116.522 118.700 0.067 0.000 2.732 215 N HA 0.103 4.844 4.740 0.002 0.000 0.247 215 N C -2.459 173.114 175.510 0.104 0.000 1.305 215 N CA -1.545 51.502 53.050 -0.004 0.000 0.762 215 N CB 0.820 39.288 38.487 -0.031 0.000 1.361 215 N HN -0.117 nan 8.380 nan 0.000 0.545 216 P HA -0.029 nan 4.420 nan 0.000 0.231 216 P C 1.523 178.859 177.300 0.060 0.000 1.168 216 P CA 0.098 63.289 63.100 0.152 0.000 0.779 216 P CB 0.839 32.498 31.700 -0.069 0.000 0.844 217 L N 1.141 122.378 121.223 0.024 0.000 2.141 217 L HA -0.150 4.191 4.340 0.002 0.000 0.209 217 L C 2.604 179.447 176.870 -0.044 0.000 1.094 217 L CA 1.775 56.633 54.840 0.030 0.000 0.763 217 L CB -1.261 40.809 42.059 0.018 0.000 0.908 217 L HN -0.036 nan 8.230 nan 0.000 0.437 218 Q N -2.234 117.476 119.800 -0.150 0.000 2.226 218 Q HA -0.240 4.101 4.340 0.002 0.000 0.204 218 Q C 1.756 177.527 176.000 -0.382 0.000 0.975 218 Q CA 2.104 57.725 55.803 -0.303 0.000 0.866 218 Q CB -0.723 27.745 28.738 -0.450 0.000 0.915 218 Q HN 0.587 nan 8.270 nan 0.000 0.440 219 Y N -0.918 119.370 120.300 -0.020 0.000 2.301 219 Y HA -0.081 4.470 4.550 0.001 0.000 0.295 219 Y C 2.187 178.023 175.900 -0.107 0.000 1.119 219 Y CA 0.566 58.649 58.100 -0.028 0.000 1.162 219 Y CB -0.208 38.289 38.460 0.062 0.000 1.046 219 Y HN 0.085 nan 8.280 nan 0.000 0.538 220 Y N 0.926 121.109 120.300 -0.195 0.000 2.114 220 Y HA -0.282 4.269 4.550 0.002 0.000 0.282 220 Y C 1.876 177.629 175.900 -0.246 0.000 1.165 220 Y CA 1.662 59.520 58.100 -0.403 0.000 1.148 220 Y CB -0.551 37.421 38.460 -0.813 0.000 0.972 220 Y HN 0.039 nan 8.280 nan 0.000 0.504 221 L N -0.965 120.135 121.223 -0.204 0.000 2.240 221 L HA -0.006 4.335 4.340 0.002 0.000 0.211 221 L C 0.331 177.075 176.870 -0.208 0.000 1.106 221 L CA 0.111 54.817 54.840 -0.223 0.000 0.793 221 L CB -0.258 41.753 42.059 -0.080 0.000 0.927 221 L HN -0.007 nan 8.230 nan 0.000 0.446 222 V N 0.000 119.817 119.914 -0.162 0.000 2.409 222 V HA 0.000 4.121 4.120 0.002 0.000 0.244 222 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 222 V CB 0.000 31.763 31.823 -0.099 0.000 1.184 222 V HN 0.000 nan 8.190 nan 0.000 0.556