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 1zbb_1_b DATA FIRST_RESID 21 DATA SEQUENCE VXXDNIQGIT KPAIRRLARR GGVKRISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 21 V HA 0.000 nan 4.120 nan 0.000 0.244 21 V C 0.000 176.096 176.094 0.004 0.000 1.182 21 V CA 0.000 62.302 62.300 0.004 0.000 1.235 21 V CB 0.000 31.825 31.823 0.003 0.000 1.184 25 N N -0.027 118.678 118.700 0.008 0.000 3.267 25 N HA -0.272 4.469 4.740 0.000 0.000 0.194 25 N C 1.007 176.526 175.510 0.014 0.000 0.368 25 N CA 2.055 55.111 53.050 0.010 0.000 2.017 25 N CB -1.413 37.080 38.487 0.011 0.000 1.401 25 N HN 0.337 nan 8.380 nan 0.000 0.383 26 I N 1.756 122.335 120.570 0.016 0.000 2.493 26 I HA -0.075 4.095 4.170 0.000 0.000 0.254 26 I C 1.833 177.962 176.117 0.020 0.000 1.160 26 I CA 1.649 62.962 61.300 0.021 0.000 1.445 26 I CB -0.311 37.703 38.000 0.024 0.000 1.086 26 I HN 0.283 nan 8.210 nan 0.000 0.433 27 Q N 0.300 120.110 119.800 0.016 0.000 2.436 27 Q HA 0.079 4.420 4.340 0.000 0.000 0.209 27 Q C 2.060 178.064 176.000 0.006 0.000 0.965 27 Q CA 1.002 56.813 55.803 0.012 0.000 0.910 27 Q CB -0.468 28.276 28.738 0.009 0.000 0.980 27 Q HN 0.622 nan 8.270 nan 0.000 0.491 28 G N -0.091 108.713 108.800 0.007 0.000 2.650 28 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 28 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 28 G C 0.667 175.569 174.900 0.004 0.000 1.136 28 G CA -0.168 44.934 45.100 0.003 0.000 0.789 28 G HN 0.155 nan 8.290 nan 0.000 0.536 29 I N 3.379 123.955 120.570 0.010 0.000 2.329 29 I HA 0.142 4.313 4.170 0.000 0.000 0.295 29 I C 1.105 177.227 176.117 0.009 0.000 1.109 29 I CA -0.640 60.668 61.300 0.013 0.000 1.297 29 I CB -0.623 37.391 38.000 0.023 0.000 1.433 29 I HN -0.007 nan 8.210 nan 0.000 0.509 30 T N 2.284 116.834 114.554 -0.007 0.000 2.813 30 T HA 0.143 4.493 4.350 0.000 0.000 0.297 30 T C 1.268 175.933 174.700 -0.059 0.000 1.036 30 T CA -0.548 61.531 62.100 -0.036 0.000 1.044 30 T CB 1.634 70.475 68.868 -0.044 0.000 0.993 30 T HN 0.678 nan 8.240 nan 0.000 0.535 31 K N 1.308 121.607 120.400 -0.168 0.000 2.063 31 K HA -0.076 4.244 4.320 0.000 0.000 0.208 31 K C -0.677 175.793 176.600 -0.218 0.000 1.048 31 K CA 1.333 57.381 56.287 -0.398 0.000 0.928 31 K CB -1.156 30.910 32.500 -0.724 0.000 0.713 31 K HN 0.516 nan 8.250 nan 0.000 0.442 32 P HA -0.123 nan 4.420 nan 0.000 0.217 32 P C 1.074 178.365 177.300 -0.014 0.000 1.150 32 P CA 1.783 64.844 63.100 -0.064 0.000 0.832 32 P CB -0.053 31.613 31.700 -0.057 0.000 0.787 33 A N -0.069 122.745 122.820 -0.009 0.000 1.930 33 A HA -0.116 4.204 4.320 0.000 0.000 0.217 33 A C 2.345 179.950 177.584 0.034 0.000 1.175 33 A CA 1.189 53.232 52.037 0.010 0.000 0.627 33 A CB -1.503 17.500 19.000 0.006 0.000 0.815 33 A HN 0.107 nan 8.150 nan 0.000 0.443 34 I N -0.766 119.845 120.570 0.068 0.000 2.252 34 I HA -0.243 3.927 4.170 0.000 0.000 0.245 34 I C 2.669 178.866 176.117 0.132 0.000 1.102 34 I CA 1.652 63.023 61.300 0.120 0.000 1.385 34 I CB -0.293 37.853 38.000 0.244 0.000 1.064 34 I HN 0.414 nan 8.210 nan 0.000 0.414 35 R N 1.368 121.968 120.500 0.166 0.000 2.081 35 R HA -0.171 4.169 4.340 0.000 0.000 0.235 35 R C 2.416 178.755 176.300 0.065 0.000 1.131 35 R CA 1.470 57.654 56.100 0.140 0.000 0.960 35 R CB -0.173 30.198 30.300 0.118 0.000 0.856 35 R HN 0.257 nan 8.270 nan 0.000 0.436 36 R N 0.346 120.871 120.500 0.042 0.000 2.073 36 R HA -0.098 4.242 4.340 0.000 0.000 0.234 36 R C 2.477 178.787 176.300 0.016 0.000 1.134 36 R CA 1.738 57.851 56.100 0.022 0.000 0.952 36 R CB -0.469 29.839 30.300 0.013 0.000 0.850 36 R HN 0.272 nan 8.270 nan 0.000 0.433 37 L N 0.214 121.447 121.223 0.015 0.000 2.012 37 L HA -0.216 4.124 4.340 0.000 0.000 0.210 37 L C 2.714 179.582 176.870 -0.003 0.000 1.073 37 L CA 1.457 56.297 54.840 -0.000 0.000 0.748 37 L CB -0.626 41.429 42.059 -0.007 0.000 0.891 37 L HN 0.265 nan 8.230 nan 0.000 0.431 38 A N -0.412 122.412 122.820 0.008 0.000 1.933 38 A HA -0.182 4.138 4.320 0.000 0.000 0.218 38 A C 2.375 179.959 177.584 0.000 0.000 1.175 38 A CA 1.283 53.319 52.037 -0.001 0.000 0.628 38 A CB -0.386 18.616 19.000 0.004 0.000 0.814 38 A HN 0.259 nan 8.150 nan 0.000 0.444 39 R N -0.567 119.939 120.500 0.009 0.000 2.081 39 R HA -0.105 4.235 4.340 0.000 0.000 0.235 39 R C 2.301 178.601 176.300 0.001 0.000 1.131 39 R CA 1.605 57.709 56.100 0.007 0.000 0.960 39 R CB -0.691 29.615 30.300 0.011 0.000 0.856 39 R HN 0.681 nan 8.270 nan 0.000 0.436 40 R N 0.351 120.850 120.500 -0.001 0.000 2.152 40 R HA -0.070 4.270 4.340 0.000 0.000 0.232 40 R C 1.812 178.106 176.300 -0.010 0.000 1.117 40 R CA 1.508 57.605 56.100 -0.005 0.000 0.981 40 R CB -0.367 29.929 30.300 -0.006 0.000 0.870 40 R HN 0.268 nan 8.270 nan 0.000 0.451 41 G N -1.227 107.566 108.800 -0.013 0.000 3.026 41 G HA2 0.145 4.105 3.960 0.000 0.000 0.208 41 G HA3 0.145 4.105 3.960 0.000 0.000 0.208 41 G C 0.791 175.683 174.900 -0.014 0.000 1.169 41 G CA 0.290 45.379 45.100 -0.017 0.000 0.788 41 G HN 0.533 nan 8.290 nan 0.000 0.533 42 G N -1.148 107.646 108.800 -0.009 0.000 2.143 42 G HA2 -0.255 3.705 3.960 0.000 0.000 0.249 42 G HA3 -0.255 3.705 3.960 0.000 0.000 0.249 42 G C 0.267 175.163 174.900 -0.008 0.000 0.981 42 G CA 0.127 45.222 45.100 -0.008 0.000 0.665 42 G HN 0.674 nan 8.290 nan 0.000 0.528 43 V N 0.785 120.694 119.914 -0.008 0.000 2.488 43 V HA 0.359 4.479 4.120 0.000 0.000 0.277 43 V C 1.527 177.620 176.094 -0.002 0.000 1.046 43 V CA 1.036 63.330 62.300 -0.009 0.000 0.986 43 V CB 1.574 33.388 31.823 -0.015 0.000 0.989 43 V HN 0.411 nan 8.190 nan 0.000 0.475 44 K N 4.008 124.406 120.400 -0.003 0.000 2.276 44 K HA 0.224 4.544 4.320 0.000 0.000 0.198 44 K C 0.918 177.522 176.600 0.006 0.000 1.052 44 K CA 0.241 56.529 56.287 0.002 0.000 0.984 44 K CB 0.434 32.934 32.500 0.000 0.000 0.836 44 K HN 0.601 nan 8.250 nan 0.000 0.490 45 R N 0.666 121.166 120.500 0.001 0.000 2.621 45 R HA 0.441 4.781 4.340 0.000 0.000 0.284 45 R C -1.602 174.693 176.300 -0.009 0.000 0.998 45 R CA -0.511 55.590 56.100 0.003 0.000 0.895 45 R CB 1.376 31.677 30.300 0.001 0.000 1.195 45 R HN 0.018 nan 8.270 nan 0.000 0.450 46 I N 1.999 122.568 120.570 -0.002 0.000 2.498 46 I HA 0.234 4.405 4.170 0.000 0.000 0.290 46 I C 0.084 176.169 176.117 -0.054 0.000 1.032 46 I CA -0.771 60.501 61.300 -0.047 0.000 1.073 46 I CB 2.119 40.093 38.000 -0.043 0.000 1.251 46 I HN 0.531 nan 8.210 nan 0.000 0.426 47 S N 3.528 119.166 115.700 -0.102 0.000 2.572 47 S HA 0.191 4.661 4.470 0.000 0.000 0.279 47 S C 1.426 175.961 174.600 -0.110 0.000 1.341 47 S CA 0.202 58.355 58.200 -0.079 0.000 1.043 47 S CB 1.262 64.414 63.200 -0.080 0.000 0.887 47 S HN 0.855 nan 8.310 nan 0.000 0.516 48 G N 3.120 111.920 108.800 -0.001 0.000 2.448 48 G HA2 -0.076 3.884 3.960 0.000 0.000 0.219 48 G HA3 -0.076 3.884 3.960 0.000 0.000 0.219 48 G C 1.095 176.021 174.900 0.042 0.000 1.127 48 G CA 0.540 45.697 45.100 0.096 0.000 0.766 48 G HN 0.726 nan 8.290 nan 0.000 0.552 49 L N 0.619 121.816 121.223 -0.042 0.000 2.554 49 L HA 0.144 4.484 4.340 0.000 0.000 0.226 49 L C 2.352 179.144 176.870 -0.130 0.000 1.137 49 L CA -0.314 54.498 54.840 -0.046 0.000 0.863 49 L CB -0.174 41.866 42.059 -0.031 0.000 0.985 49 L HN 0.105 nan 8.230 nan 0.000 0.451 50 I N -0.360 120.030 120.570 -0.301 0.000 2.286 50 I HA -0.285 3.885 4.170 0.000 0.000 0.248 50 I C 2.521 178.419 176.117 -0.365 0.000 1.115 50 I CA 1.772 62.846 61.300 -0.378 0.000 1.392 50 I CB -0.799 36.888 38.000 -0.521 0.000 1.065 50 I HN 0.229 nan 8.210 nan 0.000 0.418 51 Y N 1.290 121.587 120.300 -0.006 0.000 2.128 51 Y HA -0.201 4.349 4.550 0.000 0.000 0.284 51 Y C 2.655 178.552 175.900 -0.004 0.000 1.154 51 Y CA 1.057 59.154 58.100 -0.006 0.000 1.149 51 Y CB -0.858 37.599 38.460 -0.005 0.000 0.976 51 Y HN 0.162 nan 8.280 nan 0.000 0.505 52 E N 0.123 120.387 120.200 0.106 0.000 2.150 52 E HA -0.188 4.163 4.350 0.000 0.000 0.193 52 E C 2.109 178.725 176.600 0.026 0.000 0.985 52 E CA 1.046 57.485 56.400 0.065 0.000 0.814 52 E CB -0.140 29.590 29.700 0.051 0.000 0.752 52 E HN 0.500 nan 8.360 nan 0.000 0.466 53 E N 0.312 120.508 120.200 -0.006 0.000 2.077 53 E HA -0.122 4.229 4.350 0.000 0.000 0.193 53 E C 1.914 178.506 176.600 -0.013 0.000 0.989 53 E CA 1.761 58.150 56.400 -0.018 0.000 0.800 53 E CB -0.132 29.541 29.700 -0.045 0.000 0.746 53 E HN 0.078 nan 8.360 nan 0.000 0.452 54 T N 0.285 114.828 114.554 -0.019 0.000 2.746 54 T HA -0.108 4.242 4.350 0.000 0.000 0.267 54 T C 1.784 176.492 174.700 0.013 0.000 1.039 54 T CA 1.327 63.421 62.100 -0.010 0.000 1.142 54 T CB -0.194 68.669 68.868 -0.008 0.000 0.866 54 T HN 0.173 nan 8.240 nan 0.000 0.444 55 R N 0.476 120.995 120.500 0.033 0.000 2.081 55 R HA -0.045 4.295 4.340 0.000 0.000 0.235 55 R C 2.904 179.223 176.300 0.033 0.000 1.131 55 R CA 1.379 57.501 56.100 0.037 0.000 0.960 55 R CB -0.778 29.549 30.300 0.045 0.000 0.856 55 R HN 0.442 nan 8.270 nan 0.000 0.436 56 G N 0.446 109.263 108.800 0.027 0.000 2.418 56 G HA2 -0.219 3.742 3.960 0.000 0.000 0.217 56 G HA3 -0.219 3.742 3.960 0.000 0.000 0.217 56 G C 1.472 176.392 174.900 0.034 0.000 1.158 56 G CA 0.737 45.853 45.100 0.027 0.000 0.771 56 G HN 0.136 nan 8.290 nan 0.000 0.545 57 V N 0.674 120.605 119.914 0.028 0.000 2.358 57 V HA -0.109 4.011 4.120 0.000 0.000 0.246 57 V C 2.663 178.796 176.094 0.065 0.000 1.047 57 V CA 1.598 63.920 62.300 0.037 0.000 1.035 57 V CB -0.356 31.473 31.823 0.010 0.000 0.658 57 V HN 0.364 nan 8.190 nan 0.000 0.452 58 L N 0.435 121.684 121.223 0.044 0.000 2.093 58 L HA -0.138 4.202 4.340 0.000 0.000 0.208 58 L C 2.350 179.292 176.870 0.121 0.000 1.085 58 L CA 2.100 56.978 54.840 0.064 0.000 0.755 58 L CB -0.802 41.273 42.059 0.025 0.000 0.904 58 L HN 0.243 nan 8.230 nan 0.000 0.435 59 K N -1.139 119.310 120.400 0.082 0.000 2.097 59 K HA -0.120 4.201 4.320 0.000 0.000 0.206 59 K C 1.903 178.553 176.600 0.082 0.000 1.049 59 K CA 1.587 57.918 56.287 0.074 0.000 0.933 59 K CB -0.057 32.472 32.500 0.047 0.000 0.717 59 K HN 0.292 nan 8.250 nan 0.000 0.442 60 V N 1.030 120.996 119.914 0.088 0.000 2.358 60 V HA -0.224 3.896 4.120 0.000 0.000 0.246 60 V C 1.979 178.134 176.094 0.102 0.000 1.047 60 V CA 1.801 64.146 62.300 0.076 0.000 1.035 60 V CB -0.546 31.319 31.823 0.069 0.000 0.658 60 V HN 0.335 nan 8.190 nan 0.000 0.452 61 F N 0.312 120.261 119.950 -0.002 0.000 2.069 61 F HA -0.210 4.318 4.527 0.000 0.000 0.298 61 F C 2.066 177.864 175.800 -0.002 0.000 1.113 61 F CA 1.842 59.840 58.000 -0.002 0.000 1.214 61 F CB -0.226 38.772 39.000 -0.004 0.000 0.978 61 F HN 0.022 nan 8.300 nan 0.000 0.474 62 L N -0.070 121.257 121.223 0.173 0.000 2.093 62 L HA -0.192 4.148 4.340 0.000 0.000 0.208 62 L C 2.387 179.233 176.870 -0.040 0.000 1.085 62 L CA 1.557 56.425 54.840 0.047 0.000 0.755 62 L CB -0.735 41.391 42.059 0.112 0.000 0.904 62 L HN 0.180 nan 8.230 nan 0.000 0.435 63 E N -0.012 120.179 120.200 -0.014 0.000 2.058 63 E HA -0.225 4.126 4.350 0.000 0.000 0.194 63 E C 1.940 178.499 176.600 -0.068 0.000 0.997 63 E CA 1.324 57.707 56.400 -0.028 0.000 0.801 63 E CB -0.071 29.623 29.700 -0.009 0.000 0.746 63 E HN 0.451 nan 8.360 nan 0.000 0.450 64 N N 0.201 118.838 118.700 -0.105 0.000 2.084 64 N HA -0.124 4.617 4.740 0.000 0.000 0.190 64 N C 1.937 177.340 175.510 -0.178 0.000 1.030 64 N CA 0.976 53.943 53.050 -0.138 0.000 0.849 64 N CB -0.376 38.016 38.487 -0.159 0.000 1.012 64 N HN 0.011 nan 8.380 nan 0.000 0.423 65 V N 1.548 121.290 119.914 -0.287 0.000 2.379 65 V HA -0.101 4.020 4.120 0.000 0.000 0.245 65 V C 2.239 178.263 176.094 -0.116 0.000 1.044 65 V CA 1.062 63.212 62.300 -0.252 0.000 1.036 65 V CB -0.368 31.211 31.823 -0.405 0.000 0.664 65 V HN 0.205 nan 8.190 nan 0.000 0.453 66 I N -0.193 120.320 120.570 -0.095 0.000 2.315 66 I HA -0.220 3.950 4.170 0.000 0.000 0.248 66 I C 2.728 178.827 176.117 -0.030 0.000 1.117 66 I CA 1.476 62.751 61.300 -0.042 0.000 1.404 66 I CB -0.433 37.550 38.000 -0.027 0.000 1.071 66 I HN 0.231 nan 8.210 nan 0.000 0.419 67 R N 1.163 121.636 120.500 -0.046 0.000 2.083 67 R HA -0.228 4.112 4.340 0.000 0.000 0.237 67 R C 1.786 178.054 176.300 -0.053 0.000 1.137 67 R CA 2.315 58.388 56.100 -0.045 0.000 0.951 67 R CB -0.197 30.072 30.300 -0.052 0.000 0.851 67 R HN 0.267 nan 8.270 nan 0.000 0.434 68 D N 0.045 120.410 120.400 -0.058 0.000 2.144 68 D HA -0.074 4.566 4.640 0.000 0.000 0.200 68 D C 1.734 178.037 176.300 0.005 0.000 0.978 68 D CA 1.416 55.368 54.000 -0.080 0.000 0.833 68 D CB -0.258 40.518 40.800 -0.039 0.000 0.961 68 D HN 0.404 nan 8.370 nan 0.000 0.470 69 A N 0.468 123.344 122.820 0.093 0.000 1.902 69 A HA -0.144 4.176 4.320 0.000 0.000 0.217 69 A C 2.441 180.111 177.584 0.143 0.000 1.181 69 A CA 1.218 53.368 52.037 0.188 0.000 0.623 69 A CB -0.753 18.300 19.000 0.089 0.000 0.818 69 A HN 0.155 nan 8.150 nan 0.000 0.443 70 V N -0.259 119.689 119.914 0.057 0.000 2.515 70 V HA -0.192 3.928 4.120 0.000 0.000 0.250 70 V C 2.661 178.774 176.094 0.032 0.000 1.058 70 V CA 2.305 64.631 62.300 0.043 0.000 1.064 70 V CB -1.103 30.729 31.823 0.014 0.000 0.675 70 V HN 0.610 nan 8.190 nan 0.000 0.461 71 T N -0.971 113.565 114.554 -0.030 0.000 2.821 71 T HA -0.179 4.172 4.350 0.000 0.000 0.267 71 T C 1.714 176.378 174.700 -0.060 0.000 1.046 71 T CA 1.667 63.710 62.100 -0.094 0.000 1.139 71 T CB -0.326 68.412 68.868 -0.218 0.000 0.871 71 T HN 0.529 nan 8.240 nan 0.000 0.454 72 Y N 1.459 121.799 120.300 0.066 0.000 2.242 72 Y HA -0.133 4.418 4.550 0.000 0.000 0.291 72 Y C 3.033 179.004 175.900 0.119 0.000 1.137 72 Y CA 0.941 59.103 58.100 0.103 0.000 1.181 72 Y CB -0.641 37.896 38.460 0.127 0.000 0.989 72 Y HN 0.159 nan 8.280 nan 0.000 0.527 73 T N -0.098 114.597 114.554 0.236 0.000 2.684 73 T HA -0.206 4.144 4.350 0.000 0.000 0.267 73 T C 1.519 176.287 174.700 0.113 0.000 1.036 73 T CA 1.815 64.004 62.100 0.149 0.000 1.148 73 T CB -0.298 68.627 68.868 0.097 0.000 0.863 73 T HN 0.434 nan 8.240 nan 0.000 0.436 74 E N 0.007 120.264 120.200 0.094 0.000 2.106 74 E HA -0.161 4.189 4.350 0.000 0.000 0.192 74 E C 2.118 178.754 176.600 0.060 0.000 0.984 74 E CA 0.999 57.435 56.400 0.059 0.000 0.806 74 E CB -0.217 29.506 29.700 0.040 0.000 0.750 74 E HN 0.583 nan 8.360 nan 0.000 0.458 75 H N 0.519 119.612 119.070 0.039 0.000 2.421 75 H HA -0.002 4.554 4.556 0.001 0.000 0.298 75 H C 1.677 177.037 175.328 0.054 0.000 1.087 75 H CA 1.513 57.586 56.048 0.041 0.000 1.330 75 H CB 0.056 29.851 29.762 0.055 0.000 1.388 75 H HN 0.143 nan 8.280 nan 0.000 0.526 76 A N 0.113 122.981 122.820 0.080 0.000 2.238 76 A HA 0.082 4.402 4.320 0.000 0.000 0.208 76 A C 0.833 178.413 177.584 -0.008 0.000 1.177 76 A CA 0.553 52.617 52.037 0.045 0.000 0.804 76 A CB -0.186 18.884 19.000 0.116 0.000 0.823 76 A HN 0.554 nan 8.150 nan 0.000 0.482 77 K N -1.132 119.253 120.400 -0.024 0.000 3.129 77 K HA -0.176 4.144 4.320 0.000 0.000 0.273 77 K C -0.116 176.487 176.600 0.004 0.000 1.123 77 K CA 0.892 57.166 56.287 -0.022 0.000 0.800 77 K CB -1.311 31.164 32.500 -0.041 0.000 1.238 77 K HN 0.618 nan 8.250 nan 0.000 0.492 78 R N 0.375 120.889 120.500 0.024 0.000 2.674 78 R HA 0.331 4.671 4.340 0.000 0.000 0.266 78 R C 0.827 177.142 176.300 0.026 0.000 1.016 78 R CA -0.697 55.419 56.100 0.028 0.000 1.062 78 R CB 0.735 31.060 30.300 0.042 0.000 1.142 78 R HN 0.040 nan 8.270 nan 0.000 0.517 79 K N 0.007 120.420 120.400 0.022 0.000 2.374 79 K HA 0.152 4.472 4.320 0.000 0.000 0.202 79 K C -0.427 176.185 176.600 0.021 0.000 1.040 79 K CA 0.313 56.611 56.287 0.019 0.000 1.085 79 K CB 1.319 33.827 32.500 0.013 0.000 0.873 79 K HN 0.438 nan 8.250 nan 0.000 0.539 80 T N 1.516 116.085 114.554 0.025 0.000 2.786 80 T HA 0.250 4.601 4.350 0.000 0.000 0.283 80 T C -0.241 174.478 174.700 0.031 0.000 0.992 80 T CA -0.543 61.572 62.100 0.024 0.000 0.954 80 T CB 2.288 71.169 68.868 0.021 0.000 0.934 80 T HN -0.249 nan 8.240 nan 0.000 0.440 81 V N 5.043 124.974 119.914 0.027 0.000 2.470 81 V HA 0.300 4.420 4.120 0.000 0.000 0.276 81 V C 1.176 177.280 176.094 0.018 0.000 1.040 81 V CA -0.400 61.918 62.300 0.030 0.000 1.008 81 V CB 0.339 32.176 31.823 0.023 0.000 0.990 81 V HN 1.089 nan 8.190 nan 0.000 0.477 82 T N 2.398 116.963 114.554 0.018 0.000 2.927 82 T HA 0.611 4.962 4.350 0.000 0.000 0.281 82 T C 1.273 175.954 174.700 -0.032 0.000 0.998 82 T CA -0.089 62.011 62.100 -0.000 0.000 1.019 82 T CB 1.837 70.706 68.868 0.001 0.000 1.061 82 T HN 0.643 nan 8.240 nan 0.000 0.518 83 A N 1.298 124.099 122.820 -0.032 0.000 1.933 83 A HA -0.025 4.295 4.320 0.000 0.000 0.218 83 A C 2.337 179.841 177.584 -0.133 0.000 1.175 83 A CA 1.278 53.282 52.037 -0.056 0.000 0.628 83 A CB -0.897 18.133 19.000 0.050 0.000 0.814 83 A HN 0.763 nan 8.150 nan 0.000 0.444 84 M N 0.154 119.645 119.600 -0.182 0.000 2.117 84 M HA -0.130 4.350 4.480 0.000 0.000 0.262 84 M C 1.444 177.430 176.300 -0.523 0.000 1.065 84 M CA 1.370 56.398 55.300 -0.453 0.000 1.114 84 M CB -1.531 30.817 32.600 -0.421 0.000 1.361 84 M HN 0.364 nan 8.290 nan 0.000 0.408 85 D N -0.023 120.266 120.400 -0.184 0.000 2.123 85 D HA -0.119 4.522 4.640 0.000 0.000 0.196 85 D C 2.257 178.548 176.300 -0.015 0.000 0.992 85 D CA 1.143 55.134 54.000 -0.016 0.000 0.833 85 D CB -0.243 40.617 40.800 0.101 0.000 0.954 85 D HN 0.175 nan 8.370 nan 0.000 0.455 86 V N 0.604 120.476 119.914 -0.071 0.000 2.358 86 V HA -0.179 3.941 4.120 0.000 0.000 0.246 86 V C 2.671 178.712 176.094 -0.089 0.000 1.047 86 V CA 0.878 63.139 62.300 -0.065 0.000 1.035 86 V CB -0.351 31.407 31.823 -0.109 0.000 0.658 86 V HN 0.048 nan 8.190 nan 0.000 0.452 87 V N -0.839 118.969 119.914 -0.177 0.000 2.332 87 V HA -0.311 3.810 4.120 0.000 0.000 0.248 87 V C 2.124 178.165 176.094 -0.089 0.000 1.055 87 V CA 2.226 64.433 62.300 -0.156 0.000 1.038 87 V CB -0.767 30.914 31.823 -0.237 0.000 0.651 87 V HN 0.586 nan 8.190 nan 0.000 0.450 88 Y N -0.108 120.120 120.300 -0.119 0.000 2.263 88 Y HA -0.115 4.435 4.550 0.000 0.000 0.292 88 Y C 2.549 178.449 175.900 0.000 0.000 1.130 88 Y CA 0.653 58.634 58.100 -0.199 0.000 1.179 88 Y CB -0.376 37.667 38.460 -0.694 0.000 0.998 88 Y HN 0.241 nan 8.280 nan 0.000 0.532 89 A N 0.453 123.423 122.820 0.250 0.000 1.877 89 A HA -0.163 4.157 4.320 0.000 0.000 0.216 89 A C 2.162 179.808 177.584 0.103 0.000 1.186 89 A CA 1.376 53.569 52.037 0.259 0.000 0.620 89 A CB -1.030 18.075 19.000 0.176 0.000 0.822 89 A HN 0.461 nan 8.150 nan 0.000 0.443 90 L N -0.583 120.670 121.223 0.050 0.000 2.046 90 L HA -0.208 4.132 4.340 0.000 0.000 0.208 90 L C 2.664 179.567 176.870 0.055 0.000 1.077 90 L CA 1.964 56.817 54.840 0.022 0.000 0.747 90 L CB -0.377 41.695 42.059 0.023 0.000 0.896 90 L HN 0.495 nan 8.230 nan 0.000 0.432 91 K N 1.008 121.461 120.400 0.088 0.000 2.057 91 K HA -0.221 4.099 4.320 0.000 0.000 0.207 91 K C 2.268 178.919 176.600 0.085 0.000 1.049 91 K CA 1.695 58.040 56.287 0.097 0.000 0.931 91 K CB -0.048 32.532 32.500 0.134 0.000 0.714 91 K HN 0.329 nan 8.250 nan 0.000 0.440 92 R N -0.169 120.394 120.500 0.104 0.000 2.235 92 R HA -0.039 4.301 4.340 0.000 0.000 0.213 92 R C 1.278 177.605 176.300 0.046 0.000 1.059 92 R CA 0.879 57.028 56.100 0.082 0.000 0.997 92 R CB -0.016 30.354 30.300 0.117 0.000 0.884 92 R HN 0.204 nan 8.270 nan 0.000 0.462 93 Q N 0.593 120.413 119.800 0.033 0.000 2.320 93 Q HA 0.113 4.454 4.340 0.000 0.000 0.201 93 Q C 0.527 176.541 176.000 0.022 0.000 0.910 93 Q CA 0.713 56.519 55.803 0.005 0.000 0.946 93 Q CB 1.192 29.903 28.738 -0.045 0.000 1.062 93 Q HN 0.707 nan 8.270 nan 0.000 0.503 94 G N 2.135 110.956 108.800 0.034 0.000 2.160 94 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 94 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 94 G C 0.239 175.165 174.900 0.043 0.000 1.022 94 G CA -0.016 45.106 45.100 0.036 0.000 0.741 94 G HN 0.293 nan 8.290 nan 0.000 0.508 95 R N 0.424 120.955 120.500 0.051 0.000 2.795 95 R HA 0.199 4.539 4.340 0.000 0.000 0.320 95 R C 0.180 176.510 176.300 0.050 0.000 1.223 95 R CA -0.275 55.864 56.100 0.064 0.000 1.305 95 R CB 0.350 30.723 30.300 0.122 0.000 1.318 95 R HN 0.257 nan 8.270 nan 0.000 0.636 96 T N 2.144 116.717 114.554 0.032 0.000 2.819 96 T HA -0.053 4.297 4.350 0.000 0.000 0.282 96 T C -0.044 174.662 174.700 0.011 0.000 1.013 96 T CA 0.649 62.774 62.100 0.042 0.000 1.159 96 T CB 0.277 69.164 68.868 0.032 0.000 1.007 96 T HN 0.124 nan 8.240 nan 0.000 0.514 97 L N 5.202 126.481 121.223 0.094 0.000 2.341 97 L HA 0.564 4.904 4.340 0.000 0.000 0.278 97 L C -1.466 175.592 176.870 0.313 0.000 1.005 97 L CA -0.801 54.117 54.840 0.129 0.000 0.818 97 L CB 1.007 43.140 42.059 0.123 0.000 1.259 97 L HN 0.439 nan 8.230 nan 0.000 0.418 98 Y N 3.597 123.966 120.300 0.115 0.000 2.387 98 Y HA 0.677 5.227 4.550 0.000 0.000 0.330 98 Y C 1.226 177.188 175.900 0.102 0.000 1.133 98 Y CA -1.019 57.133 58.100 0.087 0.000 1.152 98 Y CB 1.896 40.383 38.460 0.045 0.000 1.215 98 Y HN 0.764 nan 8.280 nan 0.000 0.466 99 G N 0.899 109.789 108.800 0.150 0.000 2.255 99 G HA2 -0.236 3.724 3.960 0.000 0.000 0.196 99 G HA3 -0.236 3.724 3.960 0.000 0.000 0.196 99 G C 0.026 174.698 174.900 -0.380 0.000 0.998 99 G CA -0.372 44.653 45.100 -0.126 0.000 0.656 99 G HN 0.444 nan 8.290 nan 0.000 0.490 100 F N 1.710 121.664 119.950 0.008 0.000 2.850 100 F HA 0.511 5.038 4.527 0.000 0.000 0.329 100 F C 1.734 177.498 175.800 -0.060 0.000 1.182 100 F CA 0.274 58.260 58.000 -0.024 0.000 1.270 100 F CB 1.281 40.266 39.000 -0.024 0.000 0.979 100 F HN 0.193 nan 8.300 nan 0.000 0.506 101 G N -0.078 108.743 108.800 0.034 0.000 3.284 101 G HA2 0.296 4.256 3.960 0.000 0.000 0.236 101 G HA3 0.296 4.256 3.960 0.000 0.000 0.236 101 G C 0.988 175.871 174.900 -0.028 0.000 1.158 101 G CA 0.090 45.181 45.100 -0.016 0.000 0.774 101 G HN 0.436 nan 8.290 nan 0.000 0.545 102 G N 0.000 108.783 108.800 -0.028 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925