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 1dkg_1_B DATA FIRST_RESID 38 DATA SEQUENCE DPRDEKVANL EAQLAEAQTR ERDGILRVKA EMENLRRRTE LDIEKAHKFA DATA SEQUENCE LEKFINELLP VIDSLDRALE VXXXXXXXMS AMVEDIELTL KSMLDVVRKF DATA SEQUENCE GVEVIAETNV PLDPNVHQAI AMVESDDVAP GNVLGIMQKG YTLNGRTIRA DATA SEQUENCE AMVTVAKA 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.300 176.300 -0.000 0.000 2.045 38 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 38 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 39 P HA -0.030 nan 4.420 nan 0.000 0.218 39 P C 1.237 178.537 177.300 -0.000 0.000 1.148 39 P CA 1.279 64.379 63.100 -0.000 0.000 0.822 39 P CB 0.212 31.912 31.700 -0.000 0.000 0.784 40 R N -1.507 118.993 120.500 -0.000 0.000 2.254 40 R HA 0.093 4.433 4.340 -0.000 0.000 0.193 40 R C 2.078 178.378 176.300 -0.000 0.000 0.929 40 R CA 1.282 57.381 56.100 -0.000 0.000 1.038 40 R CB -1.431 28.869 30.300 -0.000 0.000 1.009 40 R HN 0.276 nan 8.270 nan 0.000 0.512 41 D N 1.003 121.403 120.400 -0.000 0.000 2.097 41 D HA -0.172 4.468 4.640 -0.000 0.000 0.197 41 D C 1.678 177.978 176.300 -0.000 0.000 0.984 41 D CA 1.331 55.331 54.000 -0.000 0.000 0.826 41 D CB -0.175 40.625 40.800 -0.000 0.000 0.973 41 D HN 0.439 nan 8.370 nan 0.000 0.460 42 E N -0.148 120.052 120.200 -0.000 0.000 2.204 42 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 42 E C 2.152 178.751 176.600 -0.000 0.000 0.989 42 E CA 1.340 57.740 56.400 -0.000 0.000 0.824 42 E CB -0.039 29.661 29.700 -0.000 0.000 0.756 42 E HN 0.524 nan 8.360 nan 0.000 0.477 43 K N -0.130 120.270 120.400 -0.000 0.000 2.098 43 K HA -0.013 4.307 4.320 -0.000 0.000 0.203 43 K C 1.970 178.570 176.600 -0.000 0.000 1.051 43 K CA 0.728 57.015 56.287 -0.000 0.000 0.957 43 K CB 0.136 32.636 32.500 -0.000 0.000 0.738 43 K HN -0.010 nan 8.250 nan 0.000 0.447 44 V N 1.537 121.450 119.914 -0.000 0.000 2.594 44 V HA -0.236 3.884 4.120 -0.000 0.000 0.253 44 V C 2.296 178.390 176.094 -0.000 0.000 1.069 44 V CA 1.908 64.208 62.300 -0.000 0.000 1.082 44 V CB -0.405 31.418 31.823 -0.000 0.000 0.680 44 V HN 0.523 nan 8.190 nan 0.000 0.469 45 A N 0.105 122.925 122.820 -0.000 0.000 1.840 45 A HA -0.238 4.082 4.320 -0.000 0.000 0.214 45 A C 2.204 179.788 177.584 -0.000 0.000 1.198 45 A CA 1.732 53.769 52.037 -0.000 0.000 0.608 45 A CB -0.861 18.139 19.000 -0.000 0.000 0.839 45 A HN 0.571 nan 8.150 nan 0.000 0.443 46 N N -0.018 118.682 118.700 -0.000 0.000 2.348 46 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 46 N C 1.698 177.208 175.510 -0.001 0.000 1.019 46 N CA 1.140 54.190 53.050 -0.000 0.000 0.880 46 N CB -0.156 38.330 38.487 -0.000 0.000 0.965 46 N HN 0.526 nan 8.380 nan 0.000 0.437 47 L N 0.895 122.118 121.223 -0.001 0.000 2.023 47 L HA -0.102 4.238 4.340 -0.000 0.000 0.205 47 L C 2.321 179.191 176.870 -0.001 0.000 1.073 47 L CA 1.084 55.923 54.840 -0.001 0.000 0.745 47 L CB -0.450 41.608 42.059 -0.001 0.000 0.900 47 L HN 0.189 nan 8.230 nan 0.000 0.435 48 E N 0.146 120.346 120.200 -0.001 0.000 2.065 48 E HA -0.301 4.049 4.350 -0.000 0.000 0.201 48 E C 2.152 178.751 176.600 -0.001 0.000 1.016 48 E CA 1.442 57.842 56.400 -0.001 0.000 0.818 48 E CB -0.247 29.453 29.700 -0.001 0.000 0.749 48 E HN 0.527 nan 8.360 nan 0.000 0.453 49 A N 1.456 124.276 122.820 -0.001 0.000 1.849 49 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 49 A C 2.101 179.684 177.584 -0.001 0.000 1.202 49 A CA 1.848 53.885 52.037 -0.001 0.000 0.629 49 A CB -0.856 18.144 19.000 -0.001 0.000 0.834 49 A HN 0.232 nan 8.150 nan 0.000 0.447 50 Q N -1.193 118.606 119.800 -0.001 0.000 2.268 50 Q HA -0.270 4.070 4.340 -0.000 0.000 0.213 50 Q C 2.048 178.047 176.000 -0.001 0.000 0.995 50 Q CA 1.878 57.680 55.803 -0.001 0.000 0.901 50 Q CB -0.405 28.333 28.738 -0.001 0.000 0.921 50 Q HN 0.711 nan 8.270 nan 0.000 0.421 51 L N -0.586 120.637 121.223 -0.001 0.000 2.131 51 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 51 L C 2.178 179.047 176.870 -0.001 0.000 1.087 51 L CA 1.125 55.965 54.840 -0.001 0.000 0.767 51 L CB -0.229 41.830 42.059 -0.001 0.000 0.917 51 L HN 0.126 nan 8.230 nan 0.000 0.441 52 A N -0.561 122.258 122.820 -0.001 0.000 1.930 52 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 52 A C 2.062 179.646 177.584 -0.001 0.000 1.175 52 A CA 1.641 53.678 52.037 -0.001 0.000 0.627 52 A CB -0.507 18.493 19.000 -0.001 0.000 0.815 52 A HN 0.512 nan 8.150 nan 0.000 0.443 53 E N 0.313 120.512 120.200 -0.001 0.000 2.000 53 E HA -0.110 4.240 4.350 -0.000 0.000 0.199 53 E C 2.103 178.702 176.600 -0.001 0.000 1.011 53 E CA 1.817 58.217 56.400 -0.001 0.000 0.836 53 E CB -0.557 29.143 29.700 -0.001 0.000 0.778 53 E HN 0.433 nan 8.360 nan 0.000 0.462 54 A N -0.047 122.773 122.820 -0.001 0.000 2.032 54 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 54 A C 2.150 179.733 177.584 -0.001 0.000 1.165 54 A CA 2.064 54.101 52.037 -0.001 0.000 0.645 54 A CB -0.708 18.292 19.000 -0.001 0.000 0.807 54 A HN 0.370 nan 8.150 nan 0.000 0.453 55 Q N -0.358 119.442 119.800 -0.001 0.000 1.941 55 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 55 Q C 2.366 178.365 176.000 -0.001 0.000 0.982 55 Q CA 2.888 58.691 55.803 -0.001 0.000 0.839 55 Q CB -0.556 28.182 28.738 -0.001 0.000 0.904 55 Q HN 0.735 nan 8.270 nan 0.000 0.427 56 T N -1.536 113.017 114.554 -0.001 0.000 2.833 56 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 56 T C 1.775 176.474 174.700 -0.001 0.000 1.054 56 T CA 1.368 63.467 62.100 -0.001 0.000 1.135 56 T CB -0.368 68.499 68.868 -0.001 0.000 0.869 56 T HN 0.312 nan 8.240 nan 0.000 0.466 57 R N 1.429 121.928 120.500 -0.001 0.000 2.120 57 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 57 R C 2.503 178.803 176.300 -0.001 0.000 1.123 57 R CA 1.730 57.830 56.100 -0.001 0.000 0.975 57 R CB -0.268 30.032 30.300 -0.001 0.000 0.866 57 R HN 0.739 nan 8.270 nan 0.000 0.446 58 E N 0.180 120.380 120.200 -0.001 0.000 2.051 58 E HA -0.244 4.106 4.350 -0.000 0.000 0.189 58 E C 2.060 178.659 176.600 -0.001 0.000 0.979 58 E CA 0.961 57.360 56.400 -0.001 0.000 0.803 58 E CB -0.121 29.578 29.700 -0.001 0.000 0.761 58 E HN 0.329 nan 8.360 nan 0.000 0.451 59 R N 0.869 121.369 120.500 -0.001 0.000 2.113 59 R HA -0.215 4.125 4.340 -0.000 0.000 0.231 59 R C 1.775 178.074 176.300 -0.001 0.000 1.129 59 R CA 2.614 58.714 56.100 -0.001 0.000 0.915 59 R CB -0.544 29.755 30.300 -0.001 0.000 0.837 59 R HN 0.142 nan 8.270 nan 0.000 0.430 60 D N -0.327 120.073 120.400 -0.001 0.000 2.106 60 D HA -0.122 4.518 4.640 -0.000 0.000 0.191 60 D C 1.902 178.201 176.300 -0.001 0.000 0.997 60 D CA 1.792 55.791 54.000 -0.001 0.000 0.834 60 D CB -0.914 39.885 40.800 -0.001 0.000 0.956 60 D HN 0.583 nan 8.370 nan 0.000 0.448 61 G N 1.007 109.806 108.800 -0.001 0.000 2.505 61 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 61 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 61 G C 1.512 176.411 174.900 -0.002 0.000 1.145 61 G CA 0.700 45.799 45.100 -0.001 0.000 0.761 61 G HN 0.145 nan 8.290 nan 0.000 0.571 62 I N 0.904 121.473 120.570 -0.002 0.000 2.076 62 I HA -0.107 4.063 4.170 -0.000 0.000 0.237 62 I C 2.969 179.084 176.117 -0.002 0.000 1.059 62 I CA 0.724 62.023 61.300 -0.002 0.000 1.317 62 I CB -1.357 36.642 38.000 -0.002 0.000 1.037 62 I HN 0.148 nan 8.210 nan 0.000 0.398 63 L N 0.274 121.495 121.223 -0.002 0.000 2.010 63 L HA -0.369 3.971 4.340 -0.000 0.000 0.219 63 L C 3.146 180.015 176.870 -0.002 0.000 1.077 63 L CA 2.803 57.641 54.840 -0.002 0.000 0.773 63 L CB -1.143 40.915 42.059 -0.002 0.000 0.892 63 L HN 0.327 nan 8.230 nan 0.000 0.436 64 R N -0.303 120.196 120.500 -0.002 0.000 2.096 64 R HA -0.152 4.188 4.340 -0.000 0.000 0.240 64 R C 2.022 178.321 176.300 -0.002 0.000 1.139 64 R CA 2.098 58.197 56.100 -0.002 0.000 0.952 64 R CB -1.844 28.455 30.300 -0.002 0.000 0.854 64 R HN 0.318 nan 8.270 nan 0.000 0.436 65 V N 0.655 120.567 119.914 -0.002 0.000 2.871 65 V HA -0.095 4.025 4.120 -0.000 0.000 0.256 65 V C 2.412 178.505 176.094 -0.002 0.000 1.082 65 V CA 1.833 64.132 62.300 -0.002 0.000 1.105 65 V CB -0.182 31.639 31.823 -0.002 0.000 0.713 65 V HN 0.618 nan 8.190 nan 0.000 0.473 66 K N 0.118 120.517 120.400 -0.002 0.000 2.305 66 K HA 0.084 4.404 4.320 -0.000 0.000 0.199 66 K C 1.919 178.517 176.600 -0.003 0.000 1.047 66 K CA 0.966 57.251 56.287 -0.003 0.000 0.976 66 K CB 0.028 32.527 32.500 -0.002 0.000 0.765 66 K HN 0.442 nan 8.250 nan 0.000 0.474 67 A N 0.243 123.062 122.820 -0.002 0.000 2.115 67 A HA 0.014 4.334 4.320 -0.000 0.000 0.211 67 A C 1.706 179.288 177.584 -0.003 0.000 1.169 67 A CA 0.305 52.341 52.037 -0.003 0.000 0.787 67 A CB -0.055 18.944 19.000 -0.002 0.000 0.858 67 A HN 0.371 nan 8.150 nan 0.000 0.474 68 E N -0.422 119.776 120.200 -0.003 0.000 2.152 68 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 68 E C 1.838 178.436 176.600 -0.003 0.000 0.983 68 E CA 0.900 57.298 56.400 -0.003 0.000 0.818 68 E CB -0.122 29.576 29.700 -0.003 0.000 0.758 68 E HN 0.622 nan 8.360 nan 0.000 0.467 69 M N 0.086 119.684 119.600 -0.003 0.000 2.288 69 M HA -0.093 4.387 4.480 -0.000 0.000 0.266 69 M C 2.060 178.358 176.300 -0.004 0.000 1.072 69 M CA 1.079 56.377 55.300 -0.003 0.000 1.132 69 M CB 0.170 32.768 32.600 -0.003 0.000 1.386 69 M HN -0.004 nan 8.290 nan 0.000 0.432 70 E N 0.616 120.814 120.200 -0.004 0.000 2.208 70 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 70 E C 1.390 177.988 176.600 -0.004 0.000 0.988 70 E CA 1.338 57.736 56.400 -0.004 0.000 0.828 70 E CB 0.043 29.741 29.700 -0.004 0.000 0.763 70 E HN 0.347 nan 8.360 nan 0.000 0.478 71 N N 0.128 118.826 118.700 -0.004 0.000 2.207 71 N HA -0.076 4.664 4.740 -0.000 0.000 0.182 71 N C 1.583 177.091 175.510 -0.004 0.000 1.020 71 N CA 0.978 54.026 53.050 -0.003 0.000 0.858 71 N CB -0.483 38.002 38.487 -0.003 0.000 0.991 71 N HN 0.217 nan 8.380 nan 0.000 0.427 72 L N 1.689 122.910 121.223 -0.004 0.000 2.043 72 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 72 L C 2.077 178.944 176.870 -0.005 0.000 1.075 72 L CA 1.664 56.502 54.840 -0.004 0.000 0.752 72 L CB -0.349 41.707 42.059 -0.004 0.000 0.891 72 L HN 0.058 nan 8.230 nan 0.000 0.432 73 R N -0.820 119.677 120.500 -0.005 0.000 2.092 73 R HA -0.158 4.182 4.340 -0.000 0.000 0.226 73 R C 2.449 178.746 176.300 -0.006 0.000 1.140 73 R CA 1.679 57.776 56.100 -0.006 0.000 0.910 73 R CB -0.614 29.682 30.300 -0.006 0.000 0.822 73 R HN 0.302 nan 8.270 nan 0.000 0.433 74 R N 1.093 121.589 120.500 -0.005 0.000 2.174 74 R HA -0.240 4.100 4.340 -0.000 0.000 0.253 74 R C 2.242 178.540 176.300 -0.004 0.000 1.165 74 R CA 2.079 58.176 56.100 -0.005 0.000 0.984 74 R CB -0.173 30.125 30.300 -0.004 0.000 0.873 74 R HN 0.142 nan 8.270 nan 0.000 0.456 75 R N -0.077 120.421 120.500 -0.004 0.000 2.161 75 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 75 R C 1.964 178.261 176.300 -0.004 0.000 1.055 75 R CA 1.714 57.812 56.100 -0.003 0.000 0.996 75 R CB -0.122 30.175 30.300 -0.004 0.000 0.901 75 R HN 0.334 nan 8.270 nan 0.000 0.456 76 T N -1.967 112.584 114.554 -0.005 0.000 3.043 76 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 76 T C 1.625 176.322 174.700 -0.004 0.000 1.094 76 T CA 0.885 62.982 62.100 -0.004 0.000 1.127 76 T CB 0.092 68.957 68.868 -0.005 0.000 0.905 76 T HN 0.332 nan 8.240 nan 0.000 0.490 77 E N 1.524 121.720 120.200 -0.006 0.000 2.028 77 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 77 E C 2.138 178.736 176.600 -0.003 0.000 0.988 77 E CA 1.215 57.609 56.400 -0.009 0.000 0.799 77 E CB -0.996 28.697 29.700 -0.012 0.000 0.755 77 E HN 0.300 nan 8.360 nan 0.000 0.447 78 L N 0.931 122.154 121.223 0.000 0.000 1.963 78 L HA -0.295 4.045 4.340 -0.000 0.000 0.220 78 L C 2.527 179.404 176.870 0.011 0.000 1.076 78 L CA 2.524 57.368 54.840 0.006 0.000 0.772 78 L CB -1.620 40.442 42.059 0.004 0.000 0.892 78 L HN 0.507 nan 8.230 nan 0.000 0.435 79 D N -1.631 118.772 120.400 0.006 0.000 2.315 79 D HA -0.149 4.491 4.640 -0.000 0.000 0.211 79 D C 1.865 178.174 176.300 0.016 0.000 0.977 79 D CA 1.395 55.398 54.000 0.005 0.000 0.894 79 D CB -0.193 40.606 40.800 -0.003 0.000 0.910 79 D HN 0.582 nan 8.370 nan 0.000 0.490 80 I N -0.118 120.462 120.570 0.018 0.000 2.927 80 I HA 0.036 4.206 4.170 -0.000 0.000 0.268 80 I C 2.982 179.132 176.117 0.054 0.000 1.153 80 I CA 1.108 62.425 61.300 0.029 0.000 1.459 80 I CB 0.017 38.018 38.000 0.003 0.000 1.149 80 I HN 0.203 nan 8.210 nan 0.000 0.443 81 E N 1.471 121.692 120.200 0.035 0.000 2.482 81 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 81 E C 1.937 178.606 176.600 0.116 0.000 1.047 81 E CA 1.167 57.599 56.400 0.054 0.000 0.869 81 E CB -0.652 29.058 29.700 0.017 0.000 0.836 81 E HN 0.569 nan 8.360 nan 0.000 0.520 82 K N -0.156 120.303 120.400 0.099 0.000 2.161 82 K HA 0.622 4.942 4.320 -0.000 0.000 0.205 82 K C 2.626 179.313 176.600 0.146 0.000 1.035 82 K CA 1.022 57.371 56.287 0.104 0.000 0.970 82 K CB -0.874 31.655 32.500 0.049 0.000 0.866 82 K HN 0.720 nan 8.250 nan 0.000 0.461 83 A N 0.568 123.452 122.820 0.108 0.000 2.186 83 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 83 A C 2.111 179.832 177.584 0.228 0.000 1.159 83 A CA 1.804 53.915 52.037 0.123 0.000 0.680 83 A CB -0.796 18.241 19.000 0.062 0.000 0.787 83 A HN 0.753 nan 8.150 nan 0.000 0.467 84 H N -0.447 118.693 119.070 0.116 0.000 2.361 84 H HA 0.039 4.595 4.556 0.000 0.000 0.308 84 H C 2.068 177.470 175.328 0.123 0.000 1.053 84 H CA 1.471 57.581 56.048 0.103 0.000 1.377 84 H CB -0.105 29.697 29.762 0.067 0.000 1.434 84 H HN 0.513 nan 8.280 nan 0.000 0.548 85 K N 0.049 120.584 120.400 0.225 0.000 2.113 85 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 85 K C 2.199 178.866 176.600 0.112 0.000 1.047 85 K CA 1.736 58.113 56.287 0.151 0.000 0.928 85 K CB -0.379 32.221 32.500 0.166 0.000 0.716 85 K HN 0.186 nan 8.250 nan 0.000 0.446 86 F N 0.791 120.750 119.950 0.015 0.000 2.113 86 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 86 F C 2.008 177.800 175.800 -0.014 0.000 1.103 86 F CA 1.526 59.530 58.000 0.007 0.000 1.248 86 F CB -0.388 38.622 39.000 0.017 0.000 0.999 86 F HN 0.090 nan 8.300 nan 0.000 0.475 87 A N 0.293 123.167 122.820 0.090 0.000 1.930 87 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 87 A C 2.103 179.601 177.584 -0.143 0.000 1.175 87 A CA 1.508 53.514 52.037 -0.052 0.000 0.627 87 A CB -1.238 17.763 19.000 0.002 0.000 0.815 87 A HN 0.527 nan 8.150 nan 0.000 0.443 88 L N -0.085 121.028 121.223 -0.183 0.000 2.079 88 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 88 L C 2.143 178.986 176.870 -0.045 0.000 1.081 88 L CA 2.360 57.123 54.840 -0.127 0.000 0.752 88 L CB -0.330 41.642 42.059 -0.145 0.000 0.896 88 L HN 0.511 nan 8.230 nan 0.000 0.433 89 E N -0.805 119.328 120.200 -0.111 0.000 2.112 89 E HA -0.216 4.134 4.350 -0.000 0.000 0.190 89 E C 2.076 178.569 176.600 -0.178 0.000 0.979 89 E CA 0.935 57.259 56.400 -0.127 0.000 0.814 89 E CB -0.067 29.545 29.700 -0.146 0.000 0.762 89 E HN 0.426 nan 8.360 nan 0.000 0.460 90 K N 0.411 120.640 120.400 -0.286 0.000 2.025 90 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 90 K C 1.993 178.531 176.600 -0.104 0.000 1.049 90 K CA 0.958 57.090 56.287 -0.257 0.000 0.933 90 K CB -0.149 32.129 32.500 -0.370 0.000 0.714 90 K HN 0.011 nan 8.250 nan 0.000 0.438 91 F N 2.283 122.113 119.950 -0.200 0.000 2.010 91 F HA -0.215 4.312 4.527 0.000 0.000 0.296 91 F C 1.944 177.644 175.800 -0.166 0.000 1.146 91 F CA 1.636 59.537 58.000 -0.166 0.000 1.181 91 F CB -0.543 38.355 39.000 -0.170 0.000 0.965 91 F HN -0.032 nan 8.300 nan 0.000 0.480 92 I N 0.525 121.027 120.570 -0.112 0.000 2.285 92 I HA -0.448 3.722 4.170 -0.000 0.000 0.253 92 I C 2.002 177.957 176.117 -0.270 0.000 1.104 92 I CA 1.572 62.737 61.300 -0.225 0.000 1.372 92 I CB -0.812 37.130 38.000 -0.096 0.000 1.057 92 I HN 0.335 nan 8.210 nan 0.000 0.431 93 N N 1.118 119.693 118.700 -0.208 0.000 2.047 93 N HA -0.157 4.583 4.740 -0.000 0.000 0.193 93 N C 1.615 177.000 175.510 -0.208 0.000 1.055 93 N CA 1.387 54.330 53.050 -0.178 0.000 0.847 93 N CB -0.360 38.045 38.487 -0.137 0.000 1.038 93 N HN 0.363 nan 8.380 nan 0.000 0.427 94 E N 0.078 120.148 120.200 -0.215 0.000 2.331 94 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 94 E C 1.446 177.885 176.600 -0.270 0.000 1.008 94 E CA 0.310 56.588 56.400 -0.203 0.000 0.843 94 E CB -0.066 29.538 29.700 -0.160 0.000 0.761 94 E HN 0.177 nan 8.360 nan 0.000 0.507 95 L N 0.852 121.835 121.223 -0.399 0.000 2.179 95 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 95 L C 1.889 178.566 176.870 -0.321 0.000 1.096 95 L CA 1.152 55.733 54.840 -0.432 0.000 0.779 95 L CB -0.347 41.333 42.059 -0.632 0.000 0.922 95 L HN 0.124 nan 8.230 nan 0.000 0.443 96 L N 0.677 121.714 121.223 -0.310 0.000 2.021 96 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 96 L C -0.116 176.650 176.870 -0.173 0.000 1.074 96 L CA 1.925 56.585 54.840 -0.301 0.000 0.760 96 L CB -2.156 39.764 42.059 -0.232 0.000 0.889 96 L HN 0.286 nan 8.230 nan 0.000 0.433 97 P HA -0.128 nan 4.420 nan 0.000 0.218 97 P C 1.966 179.218 177.300 -0.080 0.000 1.148 97 P CA 1.218 64.272 63.100 -0.076 0.000 0.822 97 P CB 0.009 31.667 31.700 -0.071 0.000 0.784 98 V N 0.496 120.340 119.914 -0.116 0.000 2.343 98 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 98 V C 2.641 178.682 176.094 -0.088 0.000 1.051 98 V CA 1.482 63.720 62.300 -0.103 0.000 1.036 98 V CB -0.946 30.797 31.823 -0.134 0.000 0.654 98 V HN 0.000 nan 8.190 nan 0.000 0.451 99 I N -0.137 120.365 120.570 -0.114 0.000 2.179 99 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 99 I C 2.270 178.378 176.117 -0.015 0.000 1.088 99 I CA 1.596 62.851 61.300 -0.075 0.000 1.357 99 I CB -0.877 37.051 38.000 -0.120 0.000 1.051 99 I HN 0.300 nan 8.210 nan 0.000 0.409 100 D N 1.141 121.539 120.400 -0.004 0.000 2.172 100 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 100 D C 2.358 178.662 176.300 0.006 0.000 0.999 100 D CA 1.374 55.390 54.000 0.026 0.000 0.856 100 D CB -0.233 40.581 40.800 0.024 0.000 0.934 100 D HN 0.199 nan 8.370 nan 0.000 0.453 101 S N 0.154 115.846 115.700 -0.013 0.000 2.353 101 S HA -0.101 4.369 4.470 -0.000 0.000 0.222 101 S C 2.146 176.741 174.600 -0.008 0.000 1.035 101 S CA 0.573 58.765 58.200 -0.014 0.000 1.025 101 S CB -0.265 62.921 63.200 -0.025 0.000 0.902 101 S HN 0.277 nan 8.310 nan 0.000 0.440 102 L N 1.227 122.445 121.223 -0.009 0.000 2.127 102 L HA -0.169 4.171 4.340 -0.000 0.000 0.211 102 L C 2.099 178.972 176.870 0.006 0.000 1.089 102 L CA 1.072 55.910 54.840 -0.003 0.000 0.757 102 L CB -0.675 41.382 42.059 -0.004 0.000 0.899 102 L HN 0.298 nan 8.230 nan 0.000 0.434 103 D N -0.201 120.207 120.400 0.014 0.000 2.085 103 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 103 D C 2.166 178.471 176.300 0.010 0.000 0.981 103 D CA 0.931 54.942 54.000 0.018 0.000 0.834 103 D CB -0.141 40.678 40.800 0.031 0.000 0.992 103 D HN 0.178 nan 8.370 nan 0.000 0.457 104 R N 0.845 121.350 120.500 0.008 0.000 2.133 104 R HA -0.186 4.154 4.340 -0.000 0.000 0.247 104 R C 2.024 178.324 176.300 0.001 0.000 1.151 104 R CA 1.730 57.832 56.100 0.003 0.000 0.971 104 R CB -0.092 30.209 30.300 0.001 0.000 0.866 104 R HN 0.117 nan 8.270 nan 0.000 0.447 105 A N 0.683 123.503 122.820 0.000 0.000 1.874 105 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 105 A C 1.938 179.522 177.584 0.000 0.000 1.189 105 A CA 0.755 52.791 52.037 -0.001 0.000 0.615 105 A CB -0.491 18.507 19.000 -0.003 0.000 0.830 105 A HN 0.351 nan 8.150 nan 0.000 0.443 106 L N 0.284 121.509 121.223 0.002 0.000 2.353 106 L HA 0.013 4.353 4.340 -0.000 0.000 0.220 106 L C 1.933 178.805 176.870 0.002 0.000 1.133 106 L CA 2.221 57.063 54.840 0.003 0.000 0.798 106 L CB -0.776 41.286 42.059 0.005 0.000 0.922 106 L HN 0.506 nan 8.230 nan 0.000 0.445 107 E N -1.073 119.128 120.200 0.002 0.000 2.423 107 E HA 0.611 4.961 4.350 -0.000 0.000 0.198 107 E C 0.273 176.872 176.600 -0.001 0.000 1.038 107 E CA 0.658 57.058 56.400 0.000 0.000 1.011 107 E CB -0.812 28.888 29.700 0.001 0.000 1.118 107 E HN 0.488 nan 8.360 nan 0.000 0.451 117 S N 0.640 116.341 115.700 0.001 0.000 2.419 117 S HA 0.160 4.630 4.470 -0.000 0.000 0.233 117 S C 1.704 176.305 174.600 0.001 0.000 1.016 117 S CA 1.950 60.151 58.200 0.001 0.000 0.974 117 S CB -0.295 62.905 63.200 0.001 0.000 0.786 117 S HN 0.540 nan 8.310 nan 0.000 0.492 118 A N -0.372 122.449 122.820 0.001 0.000 2.115 118 A HA 0.429 4.749 4.320 -0.000 0.000 0.211 118 A C 2.007 179.592 177.584 0.002 0.000 1.169 118 A CA 1.300 53.339 52.037 0.002 0.000 0.787 118 A CB -0.221 18.780 19.000 0.002 0.000 0.858 118 A HN 0.525 nan 8.150 nan 0.000 0.474 119 M N 0.331 119.932 119.600 0.001 0.000 2.067 119 M HA -0.046 4.434 4.480 -0.000 0.000 0.260 119 M C 1.792 178.093 176.300 0.001 0.000 1.069 119 M CA 2.063 57.363 55.300 0.001 0.000 1.117 119 M CB -1.065 31.535 32.600 0.001 0.000 1.334 119 M HN 0.055 nan 8.290 nan 0.000 0.407 120 V N 0.850 120.765 119.914 0.002 0.000 2.332 120 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 120 V C 2.447 178.543 176.094 0.003 0.000 1.055 120 V CA 2.320 64.621 62.300 0.002 0.000 1.038 120 V CB -1.019 30.805 31.823 0.002 0.000 0.651 120 V HN 0.685 nan 8.190 nan 0.000 0.450 121 E N -0.404 119.798 120.200 0.003 0.000 2.267 121 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 121 E C 1.598 178.201 176.600 0.004 0.000 0.998 121 E CA 1.444 57.846 56.400 0.004 0.000 0.830 121 E CB 0.022 29.724 29.700 0.004 0.000 0.751 121 E HN 0.653 nan 8.360 nan 0.000 0.491 122 D N 0.295 120.698 120.400 0.004 0.000 2.146 122 D HA -0.094 4.546 4.640 -0.000 0.000 0.209 122 D C 1.872 178.174 176.300 0.004 0.000 0.973 122 D CA 0.535 54.537 54.000 0.004 0.000 0.860 122 D CB -0.159 40.642 40.800 0.003 0.000 1.015 122 D HN 0.199 nan 8.370 nan 0.000 0.465 123 I N 1.588 122.160 120.570 0.003 0.000 2.530 123 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 123 I C 1.894 178.014 176.117 0.005 0.000 1.179 123 I CA 1.044 62.346 61.300 0.003 0.000 1.440 123 I CB -1.007 36.995 38.000 0.002 0.000 1.087 123 I HN 0.119 nan 8.210 nan 0.000 0.440 124 E N -0.202 120.002 120.200 0.006 0.000 2.299 124 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 124 E C 2.052 178.658 176.600 0.010 0.000 0.998 124 E CA 0.302 56.708 56.400 0.009 0.000 0.851 124 E CB 0.118 29.823 29.700 0.008 0.000 0.795 124 E HN 0.249 nan 8.360 nan 0.000 0.492 125 L N 0.289 121.517 121.223 0.009 0.000 2.249 125 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 125 L C 2.109 178.985 176.870 0.010 0.000 1.090 125 L CA 1.446 56.292 54.840 0.010 0.000 0.802 125 L CB -0.122 41.942 42.059 0.009 0.000 0.947 125 L HN -0.025 nan 8.230 nan 0.000 0.453 126 T N -0.262 114.296 114.554 0.007 0.000 2.708 126 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 126 T C 1.784 176.487 174.700 0.006 0.000 1.037 126 T CA 1.638 63.741 62.100 0.005 0.000 1.146 126 T CB -0.329 68.539 68.868 0.001 0.000 0.865 126 T HN 0.149 nan 8.240 nan 0.000 0.435 127 L N 1.486 122.714 121.223 0.008 0.000 1.989 127 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 127 L C 2.457 179.339 176.870 0.020 0.000 1.071 127 L CA 1.821 56.669 54.840 0.013 0.000 0.749 127 L CB -0.581 41.489 42.059 0.018 0.000 0.890 127 L HN 0.093 nan 8.230 nan 0.000 0.431 128 K N -0.871 119.542 120.400 0.021 0.000 2.074 128 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 128 K C 1.967 178.583 176.600 0.027 0.000 1.048 128 K CA 1.876 58.178 56.287 0.025 0.000 0.926 128 K CB -0.078 32.435 32.500 0.022 0.000 0.713 128 K HN 0.567 nan 8.250 nan 0.000 0.444 129 S N 0.432 116.145 115.700 0.022 0.000 2.406 129 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 129 S C 1.942 176.555 174.600 0.021 0.000 1.020 129 S CA 0.567 58.782 58.200 0.024 0.000 0.965 129 S CB -0.120 63.092 63.200 0.020 0.000 0.798 129 S HN 0.191 nan 8.310 nan 0.000 0.488 130 M N 2.011 121.617 119.600 0.010 0.000 2.065 130 M HA 0.034 4.514 4.480 -0.000 0.000 0.259 130 M C 2.092 178.393 176.300 0.001 0.000 1.069 130 M CA 1.540 56.835 55.300 -0.008 0.000 1.110 130 M CB -1.273 31.314 32.600 -0.021 0.000 1.328 130 M HN 0.359 nan 8.290 nan 0.000 0.405 131 L N -0.821 120.415 121.223 0.022 0.000 2.027 131 L HA -0.248 4.092 4.340 -0.000 0.000 0.206 131 L C 2.151 179.055 176.870 0.057 0.000 1.074 131 L CA 1.164 56.032 54.840 0.047 0.000 0.745 131 L CB -1.056 41.046 42.059 0.072 0.000 0.898 131 L HN 0.264 nan 8.230 nan 0.000 0.433 132 D N 0.041 120.473 120.400 0.053 0.000 2.116 132 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 132 D C 2.310 178.660 176.300 0.083 0.000 0.998 132 D CA 1.248 55.285 54.000 0.060 0.000 0.836 132 D CB -0.122 40.706 40.800 0.048 0.000 0.951 132 D HN 0.079 nan 8.370 nan 0.000 0.449 133 V N 0.578 120.539 119.914 0.079 0.000 2.287 133 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 133 V C 2.656 178.858 176.094 0.180 0.000 1.053 133 V CA 1.063 63.432 62.300 0.116 0.000 1.027 133 V CB -0.273 31.587 31.823 0.061 0.000 0.646 133 V HN 0.051 nan 8.190 nan 0.000 0.447 134 V N -0.637 119.339 119.914 0.102 0.000 2.343 134 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 134 V C 2.545 178.758 176.094 0.197 0.000 1.051 134 V CA 2.299 64.662 62.300 0.106 0.000 1.036 134 V CB -0.702 31.120 31.823 -0.001 0.000 0.654 134 V HN 0.465 nan 8.190 nan 0.000 0.451 135 R N 0.039 120.627 120.500 0.146 0.000 2.134 135 R HA -0.240 4.100 4.340 -0.000 0.000 0.248 135 R C 2.388 178.773 176.300 0.142 0.000 1.143 135 R CA 1.922 58.096 56.100 0.124 0.000 0.957 135 R CB -0.325 30.029 30.300 0.089 0.000 0.867 135 R HN 0.399 nan 8.270 nan 0.000 0.441 136 K N -0.811 119.695 120.400 0.177 0.000 2.304 136 K HA -0.194 4.126 4.320 -0.000 0.000 0.204 136 K C 0.923 177.472 176.600 -0.085 0.000 1.044 136 K CA 1.244 57.582 56.287 0.085 0.000 0.932 136 K CB -0.072 32.534 32.500 0.176 0.000 0.735 136 K HN 0.222 nan 8.250 nan 0.000 0.468 137 F N -0.935 119.037 119.950 0.035 0.000 2.654 137 F HA 0.231 4.758 4.527 -0.000 0.000 0.303 137 F C 1.305 177.126 175.800 0.034 0.000 1.099 137 F CA 0.185 58.209 58.000 0.039 0.000 1.270 137 F CB 0.975 40.002 39.000 0.044 0.000 1.024 137 F HN 0.109 nan 8.300 nan 0.000 0.548 138 G N 0.079 108.970 108.800 0.152 0.000 2.176 138 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 138 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 138 G C -0.078 174.885 174.900 0.104 0.000 0.986 138 G CA -0.051 45.110 45.100 0.102 0.000 0.643 138 G HN 0.091 nan 8.290 nan 0.000 0.522 139 V N 2.093 122.081 119.914 0.122 0.000 2.408 139 V HA 0.523 4.643 4.120 -0.000 0.000 0.267 139 V C 0.360 176.536 176.094 0.137 0.000 1.047 139 V CA -0.224 62.142 62.300 0.109 0.000 0.937 139 V CB 1.406 33.262 31.823 0.055 0.000 0.999 139 V HN 0.311 nan 8.190 nan 0.000 0.472 140 E N 2.689 122.980 120.200 0.151 0.000 2.281 140 E HA 0.660 5.010 4.350 -0.000 0.000 0.257 140 E C -0.750 175.962 176.600 0.186 0.000 0.971 140 E CA -0.535 55.949 56.400 0.140 0.000 0.839 140 E CB 2.535 32.281 29.700 0.078 0.000 1.238 140 E HN 0.509 nan 8.360 nan 0.000 0.412 141 V N -1.327 118.631 119.914 0.073 0.000 2.628 141 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 141 V C -0.235 175.768 176.094 -0.152 0.000 1.045 141 V CA -0.826 61.392 62.300 -0.136 0.000 0.905 141 V CB 1.312 33.033 31.823 -0.169 0.000 0.997 141 V HN 0.500 nan 8.190 nan 0.000 0.436 142 I N 4.495 124.917 120.570 -0.246 0.000 2.330 142 I HA 0.773 4.943 4.170 -0.000 0.000 0.289 142 I C 0.596 176.642 176.117 -0.118 0.000 1.001 142 I CA 0.190 61.417 61.300 -0.122 0.000 1.193 142 I CB 1.644 39.594 38.000 -0.082 0.000 1.345 142 I HN 1.006 nan 8.210 nan 0.000 0.461 143 A N 4.761 127.547 122.820 -0.057 0.000 2.441 143 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 143 A C -0.002 177.564 177.584 -0.030 0.000 1.645 143 A CA -0.450 51.555 52.037 -0.054 0.000 1.362 143 A CB -0.084 18.866 19.000 -0.084 0.000 1.035 143 A HN 0.621 nan 8.150 nan 0.000 0.487 144 E N 2.219 122.418 120.200 -0.002 0.000 2.180 144 E HA 0.363 4.713 4.350 -0.000 0.000 0.283 144 E C 0.607 177.198 176.600 -0.014 0.000 1.061 144 E CA 0.480 56.880 56.400 0.000 0.000 0.861 144 E CB 0.705 30.417 29.700 0.020 0.000 1.056 144 E HN 0.528 nan 8.360 nan 0.000 0.407 145 T N 1.740 116.272 114.554 -0.036 0.000 2.814 145 T HA 0.113 4.463 4.350 -0.000 0.000 0.284 145 T C 0.710 175.382 174.700 -0.046 0.000 0.998 145 T CA -0.026 62.036 62.100 -0.063 0.000 0.935 145 T CB 0.642 69.475 68.868 -0.058 0.000 1.167 145 T HN 0.845 nan 8.240 nan 0.000 0.545 146 N N -0.947 117.720 118.700 -0.056 0.000 2.725 146 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 146 N C -0.427 175.070 175.510 -0.021 0.000 1.103 146 N CA 0.399 53.427 53.050 -0.036 0.000 0.707 146 N CB -1.146 37.327 38.487 -0.023 0.000 1.043 146 N HN 0.783 nan 8.380 nan 0.000 0.553 147 V N -2.156 117.742 119.914 -0.026 0.000 2.604 147 V HA 0.695 4.815 4.120 -0.000 0.000 0.305 147 V C -2.344 173.770 176.094 0.032 0.000 1.043 147 V CA -2.002 60.312 62.300 0.023 0.000 0.888 147 V CB 1.633 33.507 31.823 0.084 0.000 0.995 147 V HN -0.107 nan 8.190 nan 0.000 0.429 148 P HA 0.076 nan 4.420 nan 0.000 0.266 148 P C -0.105 177.269 177.300 0.124 0.000 1.193 148 P CA -0.088 63.044 63.100 0.052 0.000 0.770 148 P CB 0.342 32.067 31.700 0.043 0.000 0.836 149 L N 3.040 124.320 121.223 0.095 0.000 2.543 149 L HA 0.098 4.438 4.340 -0.000 0.000 0.285 149 L C 0.266 177.279 176.870 0.238 0.000 1.236 149 L CA 1.281 56.243 54.840 0.203 0.000 0.871 149 L CB -0.171 41.944 42.059 0.093 0.000 1.121 149 L HN 0.336 nan 8.230 nan 0.000 0.501 150 D N 5.483 126.077 120.400 0.324 0.000 2.375 150 D HA 0.299 4.939 4.640 -0.000 0.000 0.241 150 D C -2.278 173.967 176.300 -0.092 0.000 1.361 150 D CA -1.553 52.439 54.000 -0.014 0.000 0.995 150 D CB 1.922 42.612 40.800 -0.183 0.000 1.312 150 D HN 0.227 nan 8.370 nan 0.000 0.576 151 P HA -0.098 nan 4.420 nan 0.000 0.226 151 P C 0.974 178.245 177.300 -0.049 0.000 1.146 151 P CA 0.787 63.879 63.100 -0.013 0.000 0.773 151 P CB 0.316 32.017 31.700 0.002 0.000 0.772 152 N N -0.866 117.781 118.700 -0.089 0.000 2.300 152 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 152 N C 1.180 176.617 175.510 -0.122 0.000 1.016 152 N CA 1.145 54.143 53.050 -0.087 0.000 0.876 152 N CB -0.375 38.063 38.487 -0.082 0.000 0.979 152 N HN -0.072 nan 8.380 nan 0.000 0.432 153 V N -0.996 118.774 119.914 -0.240 0.000 3.013 153 V HA 0.211 4.331 4.120 -0.000 0.000 0.238 153 V C -0.034 175.926 176.094 -0.224 0.000 1.161 153 V CA 0.351 62.469 62.300 -0.303 0.000 1.170 153 V CB -0.317 31.187 31.823 -0.532 0.000 0.917 153 V HN 0.249 nan 8.190 nan 0.000 0.478 154 H N -0.215 118.843 119.070 -0.020 0.000 2.567 154 H HA 0.683 5.239 4.556 -0.000 0.000 0.345 154 H C -0.319 175.000 175.328 -0.015 0.000 1.169 154 H CA -0.511 55.524 56.048 -0.022 0.000 1.227 154 H CB 1.406 31.155 29.762 -0.022 0.000 1.607 154 H HN 0.099 nan 8.280 nan 0.000 0.534 155 Q N 1.802 121.681 119.800 0.132 0.000 2.490 155 Q HA 0.465 4.805 4.340 -0.000 0.000 0.255 155 Q C -1.299 174.727 176.000 0.043 0.000 0.997 155 Q CA -0.940 54.902 55.803 0.065 0.000 0.709 155 Q CB 1.149 29.910 28.738 0.038 0.000 1.255 155 Q HN 0.855 nan 8.270 nan 0.000 0.486 156 A N 3.909 126.751 122.820 0.036 0.000 2.488 156 A HA 0.258 4.578 4.320 -0.000 0.000 0.249 156 A C 0.700 178.287 177.584 0.005 0.000 1.083 156 A CA -0.008 52.034 52.037 0.008 0.000 0.768 156 A CB -0.257 18.746 19.000 0.005 0.000 1.017 156 A HN 0.885 nan 8.150 nan 0.000 0.496 157 I N -0.693 119.875 120.570 -0.003 0.000 4.139 157 I HA 0.650 4.820 4.170 -0.000 0.000 0.335 157 I C 0.514 176.628 176.117 -0.006 0.000 1.327 157 I CA 0.441 61.739 61.300 -0.002 0.000 1.112 157 I CB 0.246 38.245 38.000 -0.003 0.000 1.058 157 I HN 0.624 nan 8.210 nan 0.000 0.396 158 A N 1.269 124.084 122.820 -0.010 0.000 2.590 158 A HA 0.753 5.073 4.320 -0.000 0.000 0.294 158 A C -1.142 176.433 177.584 -0.015 0.000 1.046 158 A CA -0.601 51.429 52.037 -0.011 0.000 0.684 158 A CB 1.313 20.307 19.000 -0.011 0.000 1.279 158 A HN 0.102 nan 8.150 nan 0.000 0.415 159 M N 1.313 120.905 119.600 -0.013 0.000 2.578 159 M HA 0.739 5.219 4.480 -0.000 0.000 0.321 159 M C -0.880 175.412 176.300 -0.014 0.000 1.182 159 M CA -0.939 54.352 55.300 -0.015 0.000 0.965 159 M CB 1.733 34.326 32.600 -0.011 0.000 1.694 159 M HN 0.889 nan 8.290 nan 0.000 0.461 160 V N 0.771 120.675 119.914 -0.017 0.000 2.969 160 V HA 0.530 4.650 4.120 -0.000 0.000 0.304 160 V C -0.387 175.698 176.094 -0.014 0.000 1.192 160 V CA -0.307 61.984 62.300 -0.014 0.000 0.962 160 V CB 2.062 33.876 31.823 -0.015 0.000 1.045 160 V HN 1.039 nan 8.190 nan 0.000 0.428 161 E N 2.615 122.808 120.200 -0.011 0.000 2.452 161 E HA 0.563 4.913 4.350 -0.000 0.000 0.261 161 E C 0.077 176.670 176.600 -0.012 0.000 0.987 161 E CA 0.903 57.296 56.400 -0.010 0.000 0.926 161 E CB 1.146 30.841 29.700 -0.008 0.000 0.934 161 E HN 1.533 nan 8.360 nan 0.000 0.452 162 S N 0.468 116.161 115.700 -0.012 0.000 2.622 162 S HA 0.383 4.853 4.470 -0.000 0.000 0.275 162 S C -1.026 173.567 174.600 -0.012 0.000 1.112 162 S CA -0.316 57.877 58.200 -0.012 0.000 0.837 162 S CB 1.323 64.513 63.200 -0.016 0.000 1.082 162 S HN 0.597 nan 8.310 nan 0.000 0.456 163 D N 0.635 121.029 120.400 -0.011 0.000 2.441 163 D HA 0.148 4.788 4.640 -0.000 0.000 0.210 163 D C 0.528 176.821 176.300 -0.011 0.000 1.102 163 D CA -0.012 53.982 54.000 -0.010 0.000 0.840 163 D CB 0.156 40.951 40.800 -0.008 0.000 0.990 163 D HN 0.458 nan 8.370 nan 0.000 0.505 164 D N 0.747 121.139 120.400 -0.013 0.000 2.315 164 D HA -0.083 4.557 4.640 -0.000 0.000 0.211 164 D C 0.918 177.209 176.300 -0.015 0.000 0.977 164 D CA 0.834 54.825 54.000 -0.014 0.000 0.894 164 D CB 0.553 41.343 40.800 -0.016 0.000 0.910 164 D HN 0.189 nan 8.370 nan 0.000 0.490 165 V N -4.298 115.606 119.914 -0.016 0.000 2.924 165 V HA 0.706 4.826 4.120 -0.000 0.000 0.300 165 V C -0.377 175.708 176.094 -0.014 0.000 1.227 165 V CA -1.357 60.933 62.300 -0.016 0.000 0.954 165 V CB 1.302 33.111 31.823 -0.023 0.000 1.055 165 V HN -0.012 nan 8.190 nan 0.000 0.429 166 A N 4.745 127.559 122.820 -0.011 0.000 2.615 166 A HA 0.516 4.836 4.320 -0.000 0.000 0.230 166 A C -2.177 175.400 177.584 -0.011 0.000 1.062 166 A CA -0.023 52.008 52.037 -0.009 0.000 0.758 166 A CB -0.793 18.203 19.000 -0.006 0.000 0.995 166 A HN 0.876 nan 8.150 nan 0.000 0.511 167 P HA 0.373 nan 4.420 nan 0.000 0.271 167 P C 1.012 178.306 177.300 -0.009 0.000 1.216 167 P CA 1.311 64.404 63.100 -0.010 0.000 0.776 167 P CB 0.901 32.596 31.700 -0.008 0.000 0.881 168 G N 1.652 110.445 108.800 -0.012 0.000 2.279 168 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.223 168 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.223 168 G C 0.349 175.240 174.900 -0.015 0.000 1.015 168 G CA -0.438 44.657 45.100 -0.008 0.000 0.621 168 G HN 0.547 nan 8.290 nan 0.000 0.506 169 N N 1.174 119.861 118.700 -0.022 0.000 2.497 169 N HA 0.431 5.171 4.740 -0.000 0.000 0.271 169 N C 0.776 176.243 175.510 -0.071 0.000 1.142 169 N CA -0.000 53.029 53.050 -0.036 0.000 0.965 169 N CB 1.505 39.975 38.487 -0.028 0.000 1.077 169 N HN 0.238 nan 8.380 nan 0.000 0.462 170 V N 3.498 123.335 119.914 -0.127 0.000 2.788 170 V HA 0.016 4.136 4.120 -0.000 0.000 0.307 170 V C 0.602 176.619 176.094 -0.128 0.000 1.069 170 V CA 0.243 62.425 62.300 -0.197 0.000 1.173 170 V CB 0.157 31.726 31.823 -0.423 0.000 0.925 170 V HN 0.486 nan 8.190 nan 0.000 0.492 171 L N 4.240 125.399 121.223 -0.107 0.000 2.516 171 L HA 0.822 5.162 4.340 -0.000 0.000 0.267 171 L C -0.223 176.607 176.870 -0.067 0.000 0.957 171 L CA 0.078 54.874 54.840 -0.073 0.000 0.860 171 L CB 1.641 43.669 42.059 -0.052 0.000 1.265 171 L HN 1.054 nan 8.230 nan 0.000 0.403 172 G N 5.063 113.827 108.800 -0.059 0.000 3.285 172 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.685 172 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.685 172 G C -0.979 173.886 174.900 -0.058 0.000 0.938 172 G CA -0.359 44.712 45.100 -0.050 0.000 0.778 172 G HN 0.645 nan 8.290 nan 0.000 0.515 173 I N 5.544 126.085 120.570 -0.049 0.000 2.337 173 I HA 0.159 4.329 4.170 -0.000 0.000 0.285 173 I C 1.555 177.651 176.117 -0.034 0.000 1.041 173 I CA -0.904 60.367 61.300 -0.049 0.000 1.199 173 I CB 1.116 39.085 38.000 -0.052 0.000 1.370 173 I HN 0.497 nan 8.210 nan 0.000 0.470 174 M N 3.225 122.807 119.600 -0.029 0.000 2.358 174 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 174 M C 0.690 176.982 176.300 -0.013 0.000 1.064 174 M CA 1.129 56.418 55.300 -0.018 0.000 1.093 174 M CB -0.852 31.739 32.600 -0.014 0.000 1.401 174 M HN 0.640 nan 8.290 nan 0.000 0.440 175 Q N -0.133 119.657 119.800 -0.018 0.000 2.403 175 Q HA 0.292 4.632 4.340 -0.000 0.000 0.267 175 Q C -1.395 174.579 176.000 -0.043 0.000 0.991 175 Q CA -0.472 55.323 55.803 -0.012 0.000 0.906 175 Q CB 2.241 30.982 28.738 0.005 0.000 1.422 175 Q HN 0.094 nan 8.270 nan 0.000 0.400 176 K N 0.981 121.338 120.400 -0.071 0.000 2.270 176 K HA 0.484 4.804 4.320 -0.000 0.000 0.276 176 K C 0.024 176.423 176.600 -0.335 0.000 1.023 176 K CA 0.106 56.267 56.287 -0.210 0.000 0.955 176 K CB 1.040 33.376 32.500 -0.273 0.000 0.975 176 K HN 0.693 nan 8.250 nan 0.000 0.471 177 G N 1.421 109.992 108.800 -0.383 0.000 2.461 177 G HA2 0.492 4.452 3.960 -0.000 0.000 0.329 177 G HA3 0.492 4.452 3.960 -0.000 0.000 0.329 177 G C -1.413 173.129 174.900 -0.597 0.000 1.170 177 G CA -0.350 44.564 45.100 -0.310 0.000 0.935 177 G HN 0.438 nan 8.290 nan 0.000 0.492 178 Y N -1.025 119.274 120.300 -0.002 0.000 2.553 178 Y HA 0.647 5.197 4.550 0.000 0.000 0.347 178 Y C 0.325 176.221 175.900 -0.007 0.000 1.019 178 Y CA -0.766 57.331 58.100 -0.005 0.000 1.032 178 Y CB 2.926 41.378 38.460 -0.014 0.000 1.284 178 Y HN 0.742 nan 8.280 nan 0.000 0.466 179 T N 0.373 115.025 114.554 0.163 0.000 3.032 179 T HA 0.636 4.986 4.350 -0.000 0.000 0.312 179 T C -1.637 173.115 174.700 0.086 0.000 1.078 179 T CA -0.995 61.159 62.100 0.089 0.000 1.028 179 T CB 0.641 69.535 68.868 0.044 0.000 1.091 179 T HN 0.502 nan 8.240 nan 0.000 0.457 180 L N 1.901 123.163 121.223 0.065 0.000 2.255 180 L HA 0.664 5.004 4.340 -0.000 0.000 0.289 180 L C 0.552 177.453 176.870 0.052 0.000 1.046 180 L CA -0.311 54.568 54.840 0.065 0.000 0.816 180 L CB -0.122 41.974 42.059 0.060 0.000 1.197 180 L HN 0.829 nan 8.230 nan 0.000 0.427 181 N N 2.599 121.330 118.700 0.051 0.000 2.850 181 N HA -0.227 4.513 4.740 -0.000 0.000 0.249 181 N C 0.942 176.470 175.510 0.029 0.000 1.060 181 N CA 1.273 54.346 53.050 0.038 0.000 0.825 181 N CB -1.238 37.271 38.487 0.037 0.000 1.132 181 N HN 1.313 nan 8.380 nan 0.000 0.564 182 G N 0.478 109.296 108.800 0.030 0.000 2.611 182 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.208 182 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.208 182 G C -0.015 174.894 174.900 0.014 0.000 1.201 182 G CA 0.290 45.400 45.100 0.017 0.000 0.739 182 G HN 0.546 nan 8.290 nan 0.000 0.528 183 R N 2.623 123.133 120.500 0.018 0.000 2.638 183 R HA 0.233 4.573 4.340 -0.000 0.000 0.351 183 R C -0.146 176.164 176.300 0.017 0.000 0.871 183 R CA 0.938 57.047 56.100 0.015 0.000 1.091 183 R CB -0.638 29.674 30.300 0.021 0.000 0.900 183 R HN 0.269 nan 8.270 nan 0.000 0.405 184 T N 6.014 120.571 114.554 0.005 0.000 2.778 184 T HA -0.057 4.293 4.350 -0.000 0.000 0.282 184 T C 1.282 175.993 174.700 0.018 0.000 0.983 184 T CA 0.329 62.432 62.100 0.006 0.000 1.193 184 T CB 0.273 69.130 68.868 -0.017 0.000 0.938 184 T HN 0.656 nan 8.240 nan 0.000 0.523 185 I N 2.805 123.397 120.570 0.038 0.000 3.854 185 I HA 0.270 4.440 4.170 -0.000 0.000 0.312 185 I C 0.907 177.049 176.117 0.043 0.000 1.273 185 I CA 0.232 61.554 61.300 0.037 0.000 1.298 185 I CB 0.192 38.216 38.000 0.040 0.000 1.071 185 I HN 0.359 nan 8.210 nan 0.000 0.428 186 R N 1.221 121.756 120.500 0.060 0.000 2.658 186 R HA 0.373 4.713 4.340 -0.000 0.000 0.287 186 R C -1.403 174.920 176.300 0.038 0.000 1.209 186 R CA -0.298 55.838 56.100 0.060 0.000 1.046 186 R CB 1.284 31.649 30.300 0.108 0.000 1.247 186 R HN 0.063 nan 8.270 nan 0.000 0.405 187 A N 3.036 125.867 122.820 0.019 0.000 2.450 187 A HA 0.517 4.837 4.320 -0.000 0.000 0.255 187 A C 0.395 177.988 177.584 0.015 0.000 1.096 187 A CA 0.199 52.241 52.037 0.009 0.000 0.778 187 A CB 0.528 19.535 19.000 0.011 0.000 1.031 187 A HN 0.781 nan 8.150 nan 0.000 0.494 188 A N 4.774 127.604 122.820 0.017 0.000 2.473 188 A HA 0.413 4.733 4.320 -0.000 0.000 0.282 188 A C 0.720 178.322 177.584 0.029 0.000 1.163 188 A CA -0.065 51.976 52.037 0.007 0.000 0.827 188 A CB -0.667 18.340 19.000 0.012 0.000 1.098 188 A HN 0.832 nan 8.150 nan 0.000 0.515 189 M N 3.188 122.794 119.600 0.009 0.000 2.284 189 M HA 0.232 4.712 4.480 -0.000 0.000 0.351 189 M C 0.287 176.581 176.300 -0.010 0.000 1.443 189 M CA 0.443 55.747 55.300 0.007 0.000 1.031 189 M CB -0.345 32.256 32.600 0.003 0.000 1.893 189 M HN 0.637 nan 8.290 nan 0.000 0.456 190 V N 0.796 120.699 119.914 -0.018 0.000 3.156 190 V HA 0.875 4.995 4.120 -0.000 0.000 0.311 190 V C -0.314 175.750 176.094 -0.050 0.000 1.208 190 V CA -0.844 61.423 62.300 -0.055 0.000 1.063 190 V CB 2.076 33.824 31.823 -0.125 0.000 1.098 190 V HN 0.839 nan 8.190 nan 0.000 0.452 191 T N -0.905 113.610 114.554 -0.064 0.000 2.912 191 T HA 0.666 5.016 4.350 -0.000 0.000 0.326 191 T C -0.471 174.194 174.700 -0.059 0.000 1.080 191 T CA -0.482 61.589 62.100 -0.049 0.000 1.000 191 T CB 0.519 69.365 68.868 -0.037 0.000 1.008 191 T HN 0.880 nan 8.240 nan 0.000 0.473 192 V N 3.164 123.047 119.914 -0.051 0.000 2.637 192 V HA 0.518 4.638 4.120 -0.000 0.000 0.296 192 V C 1.123 177.195 176.094 -0.037 0.000 1.046 192 V CA -0.569 61.700 62.300 -0.051 0.000 1.066 192 V CB 0.601 32.402 31.823 -0.036 0.000 0.968 192 V HN 1.133 nan 8.190 nan 0.000 0.483 193 A N 5.712 128.510 122.820 -0.037 0.000 2.396 193 A HA 0.440 4.760 4.320 -0.000 0.000 0.279 193 A C 0.288 177.860 177.584 -0.020 0.000 1.165 193 A CA -0.382 51.639 52.037 -0.028 0.000 0.824 193 A CB -0.161 18.822 19.000 -0.028 0.000 1.100 193 A HN 0.906 nan 8.150 nan 0.000 0.516 194 K N 3.163 123.554 120.400 -0.016 0.000 2.185 194 K HA 0.710 5.030 4.320 -0.000 0.000 0.269 194 K C 0.232 176.826 176.600 -0.010 0.000 0.987 194 K CA -0.216 56.064 56.287 -0.012 0.000 0.865 194 K CB 1.557 34.051 32.500 -0.010 0.000 1.090 194 K HN 0.639 nan 8.250 nan 0.000 0.450 195 A N 0.000 122.815 122.820 -0.008 0.000 2.254 195 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 195 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 195 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486