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 1y0a_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.035 0.000 1.182 1 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.019 0.000 1.184 2 H N 1.262 120.303 119.070 -0.048 0.000 2.474 2 H HA 0.573 5.130 4.556 0.002 0.000 0.250 2 H C -1.198 174.103 175.328 -0.046 0.000 1.307 2 H CA -0.156 55.867 56.048 -0.041 0.000 1.058 2 H CB 0.148 29.892 29.762 -0.031 0.000 1.693 2 H HN 0.249 nan 8.280 nan 0.000 0.552 3 L N 1.760 122.847 121.223 -0.227 0.000 2.292 3 L HA 0.200 4.541 4.340 0.002 0.000 0.284 3 L C 0.759 177.467 176.870 -0.270 0.000 1.065 3 L CA -0.331 54.363 54.840 -0.243 0.000 0.806 3 L CB 1.765 43.724 42.059 -0.167 0.000 1.175 3 L HN 0.230 nan 8.230 nan 0.000 0.431 4 T N 4.905 119.297 114.554 -0.270 0.000 2.907 4 T HA 0.126 4.477 4.350 0.002 0.000 0.298 4 T C -1.433 173.188 174.700 -0.131 0.000 1.017 4 T CA -1.037 60.943 62.100 -0.199 0.000 1.118 4 T CB 1.288 70.055 68.868 -0.167 0.000 0.948 4 T HN 0.444 nan 8.240 nan 0.000 0.531 5 P HA -0.165 nan 4.420 nan 0.000 0.217 5 P C 0.998 178.256 177.300 -0.070 0.000 1.151 5 P CA 1.335 64.390 63.100 -0.075 0.000 0.849 5 P CB 0.316 31.983 31.700 -0.056 0.000 0.787 6 E N 0.228 120.387 120.200 -0.068 0.000 2.047 6 E HA -0.162 4.190 4.350 0.002 0.000 0.191 6 E C 2.081 178.640 176.600 -0.068 0.000 0.987 6 E CA 1.172 57.538 56.400 -0.057 0.000 0.799 6 E CB -0.826 28.845 29.700 -0.050 0.000 0.752 6 E HN 0.457 nan 8.360 nan 0.000 0.449 7 E N 0.476 120.621 120.200 -0.092 0.000 2.204 7 E HA -0.147 4.204 4.350 0.002 0.000 0.194 7 E C 1.881 178.407 176.600 -0.123 0.000 0.989 7 E CA 0.749 57.085 56.400 -0.107 0.000 0.824 7 E CB -0.023 29.598 29.700 -0.131 0.000 0.756 7 E HN 0.116 nan 8.360 nan 0.000 0.477 8 K N 0.638 120.967 120.400 -0.118 0.000 2.001 8 K HA -0.123 4.198 4.320 0.002 0.000 0.208 8 K C 2.429 178.977 176.600 -0.087 0.000 1.048 8 K CA 1.426 57.642 56.287 -0.118 0.000 0.932 8 K CB -0.172 32.266 32.500 -0.102 0.000 0.715 8 K HN -0.017 nan 8.250 nan 0.000 0.437 9 S N 0.530 116.194 115.700 -0.060 0.000 2.382 9 S HA -0.157 4.314 4.470 0.002 0.000 0.228 9 S C 2.116 176.710 174.600 -0.009 0.000 1.027 9 S CA 1.278 59.460 58.200 -0.030 0.000 0.991 9 S CB -0.286 62.900 63.200 -0.023 0.000 0.823 9 S HN 0.317 nan 8.310 nan 0.000 0.469 10 A N 1.046 123.855 122.820 -0.019 0.000 1.877 10 A HA 0.027 4.349 4.320 0.002 0.000 0.216 10 A C 2.444 180.065 177.584 0.063 0.000 1.186 10 A CA 1.856 53.901 52.037 0.012 0.000 0.620 10 A CB -1.201 17.794 19.000 -0.009 0.000 0.822 10 A HN 0.493 nan 8.150 nan 0.000 0.443 11 V N -0.842 119.045 119.914 -0.044 0.000 2.237 11 V HA -0.226 3.896 4.120 0.002 0.000 0.245 11 V C 2.748 178.912 176.094 0.116 0.000 1.046 11 V CA 2.524 64.738 62.300 -0.144 0.000 1.007 11 V CB -1.204 30.337 31.823 -0.470 0.000 0.638 11 V HN 0.595 nan 8.190 nan 0.000 0.445 12 T N 0.107 114.687 114.554 0.043 0.000 2.665 12 T HA -0.250 4.101 4.350 0.002 0.000 0.268 12 T C 1.958 176.759 174.700 0.168 0.000 1.035 12 T CA 1.977 64.137 62.100 0.099 0.000 1.151 12 T CB -0.422 68.456 68.868 0.016 0.000 0.862 12 T HN 0.575 nan 8.240 nan 0.000 0.438 13 A N 1.130 124.020 122.820 0.117 0.000 1.930 13 A HA 0.037 4.358 4.320 0.002 0.000 0.217 13 A C 2.264 179.912 177.584 0.107 0.000 1.175 13 A CA 0.999 53.096 52.037 0.099 0.000 0.627 13 A CB -0.634 18.402 19.000 0.060 0.000 0.815 13 A HN 0.451 nan 8.150 nan 0.000 0.443 14 L N -1.321 119.985 121.223 0.137 0.000 2.072 14 L HA -0.090 4.252 4.340 0.002 0.000 0.205 14 L C 2.207 179.110 176.870 0.055 0.000 1.079 14 L CA 1.617 56.448 54.840 -0.014 0.000 0.752 14 L CB -1.003 41.050 42.059 -0.009 0.000 0.906 14 L HN 0.757 nan 8.230 nan 0.000 0.436 15 W N 1.118 122.478 121.300 0.101 0.000 2.338 15 W HA -0.198 4.463 4.660 0.002 0.000 0.304 15 W C 1.939 178.525 176.519 0.113 0.000 1.212 15 W CA 1.530 58.965 57.345 0.151 0.000 1.264 15 W CB -0.338 29.249 29.460 0.212 0.000 1.142 15 W HN 0.350 nan 8.180 nan 0.000 0.512 16 G N 0.398 109.296 108.800 0.164 0.000 2.501 16 G HA2 -0.267 3.694 3.960 0.002 0.000 0.220 16 G HA3 -0.267 3.694 3.960 0.002 0.000 0.220 16 G C 1.440 176.350 174.900 0.016 0.000 1.114 16 G CA 0.637 45.783 45.100 0.078 0.000 0.757 16 G HN 0.265 nan 8.290 nan 0.000 0.559 17 K N -0.290 120.128 120.400 0.031 0.000 2.374 17 K HA 0.225 4.546 4.320 0.002 0.000 0.196 17 K C 0.020 176.671 176.600 0.085 0.000 1.023 17 K CA -0.286 56.066 56.287 0.109 0.000 1.103 17 K CB 1.041 33.716 32.500 0.292 0.000 0.848 17 K HN 0.121 nan 8.250 nan 0.000 0.528 18 V N 2.759 122.587 119.914 -0.142 0.000 2.498 18 V HA 0.033 4.154 4.120 0.002 0.000 0.279 18 V C 0.163 176.061 176.094 -0.326 0.000 1.048 18 V CA -0.814 61.282 62.300 -0.341 0.000 0.967 18 V CB 1.111 32.389 31.823 -0.908 0.000 0.988 18 V HN 0.231 nan 8.190 nan 0.000 0.473 19 N N 4.525 123.054 118.700 -0.286 0.000 2.469 19 N HA 0.124 4.865 4.740 0.002 0.000 0.239 19 N C 0.735 176.111 175.510 -0.223 0.000 1.053 19 N CA -0.089 52.840 53.050 -0.202 0.000 0.937 19 N CB 1.618 40.016 38.487 -0.148 0.000 1.163 19 N HN 0.380 nan 8.380 nan 0.000 0.509 20 V N 3.175 122.983 119.914 -0.177 0.000 2.392 20 V HA -0.232 3.890 4.120 0.002 0.000 0.249 20 V C 1.400 177.459 176.094 -0.058 0.000 1.059 20 V CA 1.651 63.888 62.300 -0.106 0.000 1.051 20 V CB -0.433 31.390 31.823 -0.001 0.000 0.658 20 V HN 0.545 nan 8.190 nan 0.000 0.455 21 D N 0.202 120.572 120.400 -0.050 0.000 2.092 21 D HA -0.170 4.471 4.640 0.002 0.000 0.193 21 D C 2.280 178.558 176.300 -0.037 0.000 0.994 21 D CA 1.692 55.674 54.000 -0.029 0.000 0.828 21 D CB -0.197 40.589 40.800 -0.025 0.000 0.963 21 D HN 0.567 nan 8.370 nan 0.000 0.450 22 E N -0.020 120.146 120.200 -0.057 0.000 2.072 22 E HA -0.072 4.279 4.350 0.002 0.000 0.190 22 E C 2.292 178.860 176.600 -0.053 0.000 0.982 22 E CA 0.457 56.834 56.400 -0.038 0.000 0.803 22 E CB 0.045 29.734 29.700 -0.019 0.000 0.755 22 E HN 0.053 nan 8.360 nan 0.000 0.453 23 V N 1.117 120.947 119.914 -0.140 0.000 2.343 23 V HA -0.197 3.925 4.120 0.002 0.000 0.247 23 V C 2.338 178.390 176.094 -0.071 0.000 1.051 23 V CA 2.070 64.275 62.300 -0.159 0.000 1.036 23 V CB -0.902 30.753 31.823 -0.280 0.000 0.654 23 V HN 0.420 nan 8.190 nan 0.000 0.451 24 G N -0.143 108.629 108.800 -0.047 0.000 2.418 24 G HA2 -0.151 3.810 3.960 0.002 0.000 0.217 24 G HA3 -0.151 3.810 3.960 0.002 0.000 0.217 24 G C 1.629 176.520 174.900 -0.015 0.000 1.158 24 G CA 0.913 46.002 45.100 -0.018 0.000 0.771 24 G HN 0.582 nan 8.290 nan 0.000 0.545 25 G N 0.130 108.923 108.800 -0.012 0.000 2.422 25 G HA2 -0.133 3.828 3.960 0.002 0.000 0.218 25 G HA3 -0.133 3.828 3.960 0.002 0.000 0.218 25 G C 1.566 176.463 174.900 -0.004 0.000 1.146 25 G CA 1.116 46.214 45.100 -0.003 0.000 0.769 25 G HN 0.515 nan 8.290 nan 0.000 0.547 26 E N 0.124 120.323 120.200 -0.001 0.000 2.107 26 E HA 0.068 4.419 4.350 0.002 0.000 0.191 26 E C 2.827 179.423 176.600 -0.006 0.000 0.982 26 E CA 0.667 57.071 56.400 0.006 0.000 0.809 26 E CB -0.105 29.619 29.700 0.040 0.000 0.756 26 E HN 0.344 nan 8.360 nan 0.000 0.459 27 A N 1.012 123.824 122.820 -0.013 0.000 1.858 27 A HA -0.174 4.147 4.320 0.002 0.000 0.216 27 A C 2.112 179.691 177.584 -0.008 0.000 1.190 27 A CA 1.150 53.176 52.037 -0.017 0.000 0.617 27 A CB -0.682 18.295 19.000 -0.039 0.000 0.827 27 A HN 0.336 nan 8.150 nan 0.000 0.443 28 L N 0.066 121.283 121.223 -0.011 0.000 2.046 28 L HA -0.031 4.310 4.340 0.002 0.000 0.208 28 L C 2.433 179.283 176.870 -0.033 0.000 1.077 28 L CA 2.286 57.118 54.840 -0.014 0.000 0.747 28 L CB -0.952 41.099 42.059 -0.014 0.000 0.896 28 L HN 0.325 nan 8.230 nan 0.000 0.432 29 G N -1.065 107.718 108.800 -0.029 0.000 2.421 29 G HA2 -0.249 3.712 3.960 0.002 0.000 0.216 29 G HA3 -0.249 3.712 3.960 0.002 0.000 0.216 29 G C 1.759 176.634 174.900 -0.043 0.000 1.171 29 G CA 0.696 45.776 45.100 -0.034 0.000 0.775 29 G HN 0.357 nan 8.290 nan 0.000 0.543 30 R N -0.574 119.903 120.500 -0.039 0.000 2.096 30 R HA -0.012 4.330 4.340 0.002 0.000 0.235 30 R C 2.498 178.763 176.300 -0.058 0.000 1.127 30 R CA 1.107 57.171 56.100 -0.060 0.000 0.968 30 R CB -0.473 29.795 30.300 -0.053 0.000 0.861 30 R HN 0.384 nan 8.270 nan 0.000 0.440 31 L N 1.092 122.313 121.223 -0.003 0.000 2.012 31 L HA -0.169 4.172 4.340 0.002 0.000 0.210 31 L C 1.938 178.805 176.870 -0.005 0.000 1.073 31 L CA 1.713 56.591 54.840 0.063 0.000 0.748 31 L CB -0.308 41.803 42.059 0.088 0.000 0.891 31 L HN 0.142 nan 8.230 nan 0.000 0.431 32 L N -1.639 119.565 121.223 -0.030 0.000 2.191 32 L HA -0.174 4.167 4.340 0.002 0.000 0.212 32 L C 2.274 179.090 176.870 -0.091 0.000 1.103 32 L CA 0.747 55.562 54.840 -0.042 0.000 0.769 32 L CB -0.484 41.555 42.059 -0.034 0.000 0.908 32 L HN 0.188 nan 8.230 nan 0.000 0.438 33 V N -1.284 118.562 119.914 -0.115 0.000 2.426 33 V HA -0.133 3.989 4.120 0.002 0.000 0.242 33 V C 2.276 178.226 176.094 -0.240 0.000 1.036 33 V CA 0.957 63.173 62.300 -0.140 0.000 1.044 33 V CB 0.313 32.071 31.823 -0.109 0.000 0.688 33 V HN 0.130 nan 8.190 nan 0.000 0.462 34 V N -1.194 118.501 119.914 -0.366 0.000 2.379 34 V HA -0.125 3.997 4.120 0.002 0.000 0.245 34 V C 0.765 176.266 176.094 -0.990 0.000 1.044 34 V CA 1.384 63.276 62.300 -0.682 0.000 1.036 34 V CB -0.575 30.739 31.823 -0.848 0.000 0.664 34 V HN 0.625 nan 8.190 nan 0.000 0.453 35 Y N 0.245 120.278 120.300 -0.445 0.000 2.837 35 Y HA 0.398 4.949 4.550 0.002 0.000 0.356 35 Y C -1.650 173.695 175.900 -0.924 0.000 1.035 35 Y CA -3.053 54.428 58.100 -1.033 0.000 1.165 35 Y CB 0.262 38.069 38.460 -1.089 0.000 1.147 35 Y HN 0.126 nan 8.280 nan 0.000 0.628 36 P HA -0.209 nan 4.420 nan 0.000 0.218 36 P C 1.091 178.371 177.300 -0.033 0.000 1.146 36 P CA 1.680 64.692 63.100 -0.146 0.000 0.813 36 P CB -0.041 31.648 31.700 -0.017 0.000 0.778 37 W N 1.018 122.366 121.300 0.081 0.000 2.468 37 W HA -0.074 4.587 4.660 0.002 0.000 0.262 37 W C 1.677 178.211 176.519 0.025 0.000 1.241 37 W CA 1.449 58.810 57.345 0.028 0.000 1.232 37 W CB -2.466 27.006 29.460 0.020 0.000 1.124 37 W HN -0.037 nan 8.180 nan 0.000 0.597 38 T N -1.521 112.998 114.554 -0.059 0.000 3.007 38 T HA -0.167 4.184 4.350 0.002 0.000 0.270 38 T C 1.501 176.354 174.700 0.254 0.000 1.107 38 T CA 1.420 63.623 62.100 0.171 0.000 1.118 38 T CB -0.548 68.406 68.868 0.144 0.000 0.889 38 T HN 0.472 nan 8.240 nan 0.000 0.506 39 Q N 1.022 120.901 119.800 0.133 0.000 2.437 39 Q HA -0.039 4.303 4.340 0.002 0.000 0.210 39 Q C 2.519 178.512 176.000 -0.011 0.000 0.972 39 Q CA 0.824 56.720 55.803 0.156 0.000 0.903 39 Q CB -0.302 28.485 28.738 0.082 0.000 0.967 39 Q HN 0.742 nan 8.270 nan 0.000 0.486 40 R N 0.107 120.486 120.500 -0.201 0.000 2.200 40 R HA -0.137 4.204 4.340 0.002 0.000 0.234 40 R C 0.941 176.903 176.300 -0.564 0.000 1.127 40 R CA 1.401 57.255 56.100 -0.410 0.000 0.989 40 R CB -0.372 29.580 30.300 -0.580 0.000 0.869 40 R HN 0.244 nan 8.270 nan 0.000 0.459 41 F N -0.280 119.439 119.950 -0.385 0.000 2.754 41 F HA 0.257 4.785 4.527 0.002 0.000 0.297 41 F C 0.512 175.702 175.800 -1.018 0.000 1.122 41 F CA -0.067 57.495 58.000 -0.731 0.000 1.400 41 F CB 0.318 38.737 39.000 -0.969 0.000 1.117 41 F HN -0.138 nan 8.300 nan 0.000 0.587 42 F N 0.022 119.847 119.950 -0.209 0.000 2.893 42 F HA 0.270 4.798 4.527 0.002 0.000 0.340 42 F C 1.347 176.995 175.800 -0.254 0.000 1.300 42 F CA -0.496 57.172 58.000 -0.555 0.000 1.227 42 F CB -0.117 38.375 39.000 -0.847 0.000 1.044 42 F HN -0.129 nan 8.300 nan 0.000 0.512 43 E N 0.308 120.492 120.200 -0.027 0.000 2.077 43 E HA -0.171 4.180 4.350 0.002 0.000 0.193 43 E C 2.261 178.934 176.600 0.122 0.000 0.989 43 E CA 1.620 58.043 56.400 0.038 0.000 0.800 43 E CB -0.233 29.470 29.700 0.004 0.000 0.746 43 E HN 0.441 nan 8.360 nan 0.000 0.452 44 S N -0.128 115.674 115.700 0.170 0.000 2.547 44 S HA -0.014 4.457 4.470 0.002 0.000 0.235 44 S C 1.775 176.613 174.600 0.397 0.000 0.980 44 S CA 0.247 58.595 58.200 0.246 0.000 0.941 44 S CB -0.679 62.662 63.200 0.234 0.000 0.763 44 S HN 0.205 nan 8.310 nan 0.000 0.532 45 F N 1.912 121.923 119.950 0.102 0.000 2.367 45 F HA 0.308 4.836 4.527 0.002 0.000 0.298 45 F C 2.039 177.871 175.800 0.053 0.000 1.094 45 F CA 0.198 58.248 58.000 0.082 0.000 1.409 45 F CB 0.018 39.077 39.000 0.099 0.000 1.064 45 F HN 0.608 nan 8.300 nan 0.000 0.528 46 G N 0.164 109.104 108.800 0.233 0.000 2.317 46 G HA2 -0.212 3.749 3.960 0.002 0.000 0.196 46 G HA3 -0.212 3.749 3.960 0.002 0.000 0.196 46 G C -1.525 173.439 174.900 0.107 0.000 1.255 46 G CA -0.503 44.675 45.100 0.131 0.000 1.243 46 G HN 0.044 nan 8.290 nan 0.000 0.535 47 D N 1.295 121.742 120.400 0.077 0.000 2.338 47 D HA 0.526 5.167 4.640 0.002 0.000 0.255 47 D C 1.161 177.496 176.300 0.059 0.000 1.237 47 D CA 0.074 54.108 54.000 0.056 0.000 0.883 47 D CB 0.246 41.069 40.800 0.038 0.000 1.087 47 D HN 0.428 nan 8.370 nan 0.000 0.485 48 L N 2.754 124.009 121.223 0.054 0.000 3.229 48 L HA 0.153 4.494 4.340 0.002 0.000 0.286 48 L C 1.777 178.663 176.870 0.025 0.000 1.239 48 L CA -0.233 54.634 54.840 0.045 0.000 1.035 48 L CB 0.331 42.427 42.059 0.061 0.000 1.408 48 L HN 0.233 nan 8.230 nan 0.000 0.593 49 S N 0.084 115.798 115.700 0.023 0.000 2.383 49 S HA -0.085 4.386 4.470 0.002 0.000 0.229 49 S C 1.067 175.671 174.600 0.006 0.000 1.030 49 S CA 1.765 59.974 58.200 0.015 0.000 1.002 49 S CB -0.167 63.042 63.200 0.015 0.000 0.829 49 S HN 0.682 nan 8.310 nan 0.000 0.467 50 T N -2.501 112.055 114.554 0.003 0.000 2.896 50 T HA 0.457 4.808 4.350 0.002 0.000 0.297 50 T C -2.765 171.928 174.700 -0.012 0.000 1.108 50 T CA -1.953 60.143 62.100 -0.006 0.000 1.004 50 T CB 1.796 70.662 68.868 -0.005 0.000 1.159 50 T HN -0.272 nan 8.240 nan 0.000 0.499 51 P HA -0.129 nan 4.420 nan 0.000 0.215 51 P C 1.147 178.434 177.300 -0.022 0.000 1.157 51 P CA 1.342 64.423 63.100 -0.031 0.000 0.874 51 P CB -0.034 31.641 31.700 -0.041 0.000 0.790 52 D N -0.085 120.304 120.400 -0.017 0.000 2.123 52 D HA -0.168 4.473 4.640 0.002 0.000 0.196 52 D C 1.913 178.210 176.300 -0.006 0.000 0.992 52 D CA 1.617 55.609 54.000 -0.012 0.000 0.833 52 D CB -0.715 40.078 40.800 -0.011 0.000 0.954 52 D HN 0.152 nan 8.370 nan 0.000 0.455 53 A N 1.097 123.916 122.820 -0.001 0.000 1.969 53 A HA -0.059 4.262 4.320 0.002 0.000 0.218 53 A C 2.599 180.192 177.584 0.014 0.000 1.169 53 A CA 0.880 52.922 52.037 0.008 0.000 0.635 53 A CB -0.582 18.426 19.000 0.013 0.000 0.810 53 A HN 0.146 nan 8.150 nan 0.000 0.445 54 V N -0.053 119.865 119.914 0.008 0.000 2.283 54 V HA -0.221 3.900 4.120 0.002 0.000 0.243 54 V C 2.633 178.730 176.094 0.005 0.000 1.039 54 V CA 1.847 64.153 62.300 0.011 0.000 1.016 54 V CB -0.623 31.197 31.823 -0.005 0.000 0.650 54 V HN 0.483 nan 8.190 nan 0.000 0.449 55 M N 0.690 120.287 119.600 -0.006 0.000 2.149 55 M HA -0.103 4.379 4.480 0.002 0.000 0.261 55 M C 2.196 178.494 176.300 -0.003 0.000 1.064 55 M CA 2.090 57.385 55.300 -0.009 0.000 1.102 55 M CB -1.852 30.738 32.600 -0.016 0.000 1.369 55 M HN 0.445 nan 8.290 nan 0.000 0.408 56 G N -0.023 108.776 108.800 -0.001 0.000 2.494 56 G HA2 -0.121 3.841 3.960 0.002 0.000 0.216 56 G HA3 -0.121 3.841 3.960 0.002 0.000 0.216 56 G C 0.831 175.732 174.900 0.001 0.000 1.140 56 G CA -0.181 44.918 45.100 -0.001 0.000 0.801 56 G HN 0.441 nan 8.290 nan 0.000 0.536 57 N N 1.624 120.330 118.700 0.010 0.000 2.414 57 N HA 0.031 4.772 4.740 0.002 0.000 0.268 57 N C -1.129 174.377 175.510 -0.006 0.000 1.286 57 N CA -1.148 51.911 53.050 0.014 0.000 0.896 57 N CB 1.871 40.389 38.487 0.051 0.000 1.093 57 N HN 0.038 nan 8.380 nan 0.000 0.480 58 P HA -0.092 nan 4.420 nan 0.000 0.221 58 P C 0.825 178.068 177.300 -0.094 0.000 1.150 58 P CA 1.166 64.238 63.100 -0.048 0.000 0.800 58 P CB 0.459 32.131 31.700 -0.046 0.000 0.787 59 K N -0.354 119.946 120.400 -0.167 0.000 2.148 59 K HA -0.030 4.291 4.320 0.002 0.000 0.204 59 K C 2.050 178.454 176.600 -0.327 0.000 1.050 59 K CA 0.790 56.821 56.287 -0.426 0.000 0.942 59 K CB -0.394 31.656 32.500 -0.749 0.000 0.724 59 K HN -0.062 nan 8.250 nan 0.000 0.446 60 V N 1.059 120.954 119.914 -0.032 0.000 2.323 60 V HA -0.221 3.900 4.120 0.002 0.000 0.244 60 V C 1.935 178.068 176.094 0.066 0.000 1.041 60 V CA 1.650 64.027 62.300 0.128 0.000 1.025 60 V CB -0.227 31.656 31.823 0.100 0.000 0.656 60 V HN 0.183 nan 8.190 nan 0.000 0.451 61 K N 0.578 120.989 120.400 0.017 0.000 2.026 61 K HA -0.080 4.242 4.320 0.002 0.000 0.208 61 K C 2.154 178.764 176.600 0.017 0.000 1.048 61 K CA 1.635 57.928 56.287 0.009 0.000 0.929 61 K CB -0.703 31.794 32.500 -0.005 0.000 0.713 61 K HN 0.461 nan 8.250 nan 0.000 0.439 62 A N -0.383 122.440 122.820 0.005 0.000 1.968 62 A HA -0.164 4.157 4.320 0.002 0.000 0.217 62 A C 1.942 179.574 177.584 0.080 0.000 1.169 62 A CA 1.652 53.700 52.037 0.018 0.000 0.638 62 A CB -0.643 18.348 19.000 -0.015 0.000 0.812 62 A HN 0.403 nan 8.150 nan 0.000 0.446 63 H N -0.264 118.820 119.070 0.023 0.000 2.395 63 H HA 0.046 4.603 4.556 0.002 0.000 0.299 63 H C 2.164 177.554 175.328 0.103 0.000 1.070 63 H CA 1.432 57.552 56.048 0.120 0.000 1.356 63 H CB -0.468 29.466 29.762 0.287 0.000 1.401 63 H HN 0.335 nan 8.280 nan 0.000 0.524 64 G N 0.561 109.377 108.800 0.026 0.000 2.440 64 G HA2 -0.287 3.675 3.960 0.002 0.000 0.218 64 G HA3 -0.287 3.675 3.960 0.002 0.000 0.218 64 G C 1.747 176.632 174.900 -0.025 0.000 1.154 64 G CA 0.689 45.777 45.100 -0.021 0.000 0.767 64 G HN 0.341 nan 8.290 nan 0.000 0.552 65 K N 0.551 120.949 120.400 -0.004 0.000 2.097 65 K HA -0.065 4.256 4.320 0.002 0.000 0.205 65 K C 2.436 179.051 176.600 0.026 0.000 1.050 65 K CA 1.424 57.721 56.287 0.017 0.000 0.938 65 K CB -0.147 32.365 32.500 0.020 0.000 0.718 65 K HN 0.358 nan 8.250 nan 0.000 0.442 66 K N 0.356 120.752 120.400 -0.008 0.000 2.062 66 K HA -0.072 4.250 4.320 0.002 0.000 0.205 66 K C 1.954 178.554 176.600 0.001 0.000 1.051 66 K CA 0.912 57.201 56.287 0.004 0.000 0.941 66 K CB 0.056 32.562 32.500 0.010 0.000 0.719 66 K HN -0.100 nan 8.250 nan 0.000 0.440 67 V N 1.593 121.447 119.914 -0.100 0.000 2.261 67 V HA -0.245 3.877 4.120 0.002 0.000 0.246 67 V C 2.331 178.490 176.094 0.107 0.000 1.047 67 V CA 1.456 63.742 62.300 -0.023 0.000 1.015 67 V CB -0.324 31.427 31.823 -0.120 0.000 0.642 67 V HN 0.423 nan 8.190 nan 0.000 0.446 68 L N 0.175 121.463 121.223 0.108 0.000 2.201 68 L HA -0.074 4.267 4.340 0.002 0.000 0.212 68 L C 2.469 179.541 176.870 0.337 0.000 1.105 68 L CA 1.949 56.925 54.840 0.228 0.000 0.775 68 L CB -1.414 40.735 42.059 0.150 0.000 0.913 68 L HN 0.487 nan 8.230 nan 0.000 0.440 69 G N -0.495 108.438 108.800 0.222 0.000 2.433 69 G HA2 -0.275 3.687 3.960 0.002 0.000 0.216 69 G HA3 -0.275 3.687 3.960 0.002 0.000 0.216 69 G C 1.727 176.762 174.900 0.225 0.000 1.186 69 G CA 0.859 46.085 45.100 0.209 0.000 0.779 69 G HN 0.489 nan 8.290 nan 0.000 0.543 70 A N 0.270 123.220 122.820 0.216 0.000 1.902 70 A HA 0.060 4.381 4.320 0.002 0.000 0.217 70 A C 2.190 179.972 177.584 0.330 0.000 1.181 70 A CA 1.618 53.798 52.037 0.238 0.000 0.623 70 A CB -0.561 18.596 19.000 0.261 0.000 0.818 70 A HN 0.442 nan 8.150 nan 0.000 0.443 71 F N 0.697 120.760 119.950 0.189 0.000 2.075 71 F HA -0.168 4.361 4.527 0.002 0.000 0.297 71 F C 2.706 178.564 175.800 0.096 0.000 1.113 71 F CA 1.968 60.057 58.000 0.147 0.000 1.218 71 F CB -0.438 38.602 39.000 0.067 0.000 0.984 71 F HN 0.232 nan 8.300 nan 0.000 0.472 72 S N 0.187 116.110 115.700 0.372 0.000 2.365 72 S HA -0.251 4.221 4.470 0.002 0.000 0.225 72 S C 1.728 176.375 174.600 0.078 0.000 1.039 72 S CA 2.041 60.419 58.200 0.296 0.000 1.033 72 S CB -0.687 62.881 63.200 0.612 0.000 0.887 72 S HN 0.538 nan 8.310 nan 0.000 0.447 73 D N 0.464 120.922 120.400 0.097 0.000 2.218 73 D HA 0.007 4.648 4.640 0.002 0.000 0.204 73 D C 2.001 178.289 176.300 -0.020 0.000 0.976 73 D CA 1.111 55.136 54.000 0.043 0.000 0.853 73 D CB -0.959 39.858 40.800 0.029 0.000 0.939 73 D HN 0.547 nan 8.370 nan 0.000 0.481 74 G N 0.480 109.214 108.800 -0.110 0.000 2.443 74 G HA2 -0.142 3.820 3.960 0.002 0.000 0.219 74 G HA3 -0.142 3.820 3.960 0.002 0.000 0.219 74 G C 1.578 176.390 174.900 -0.147 0.000 1.131 74 G CA -0.004 44.989 45.100 -0.178 0.000 0.775 74 G HN 0.273 nan 8.290 nan 0.000 0.547 75 L N 0.500 121.560 121.223 -0.271 0.000 2.456 75 L HA 0.080 4.422 4.340 0.002 0.000 0.224 75 L C 2.922 179.682 176.870 -0.184 0.000 1.148 75 L CA 0.535 55.184 54.840 -0.319 0.000 0.825 75 L CB -0.066 41.692 42.059 -0.501 0.000 0.937 75 L HN 0.310 nan 8.230 nan 0.000 0.450 76 A N -1.414 121.343 122.820 -0.106 0.000 2.195 76 A HA -0.012 4.310 4.320 0.002 0.000 0.210 76 A C 0.658 177.954 177.584 -0.480 0.000 1.165 76 A CA 0.358 52.263 52.037 -0.220 0.000 0.806 76 A CB -0.356 18.532 19.000 -0.187 0.000 0.847 76 A HN 0.471 nan 8.150 nan 0.000 0.482 77 H N -1.159 117.813 119.070 -0.165 0.000 2.587 77 H HA 0.311 4.868 4.556 0.002 0.000 0.245 77 H C 0.637 175.878 175.328 -0.144 0.000 1.238 77 H CA -0.614 55.340 56.048 -0.156 0.000 0.963 77 H CB 0.293 29.937 29.762 -0.197 0.000 1.904 77 H HN 0.148 nan 8.280 nan 0.000 0.584 78 L N 0.704 121.881 121.223 -0.077 0.000 2.349 78 L HA -0.112 4.229 4.340 0.002 0.000 0.220 78 L C 0.878 177.711 176.870 -0.062 0.000 1.130 78 L CA 1.488 56.274 54.840 -0.090 0.000 0.791 78 L CB -0.174 41.805 42.059 -0.134 0.000 0.918 78 L HN 0.445 nan 8.230 nan 0.000 0.444 79 D N -1.687 118.682 120.400 -0.052 0.000 2.349 79 D HA 0.031 4.673 4.640 0.002 0.000 0.214 79 D C 0.425 176.708 176.300 -0.027 0.000 1.063 79 D CA 0.274 54.250 54.000 -0.040 0.000 0.847 79 D CB 0.265 41.036 40.800 -0.047 0.000 0.933 79 D HN 0.211 nan 8.370 nan 0.000 0.513 80 N N 0.416 119.106 118.700 -0.017 0.000 2.679 80 N HA 0.085 4.826 4.740 0.002 0.000 0.240 80 N C 0.639 176.132 175.510 -0.029 0.000 1.537 80 N CA -0.009 53.028 53.050 -0.022 0.000 0.793 80 N CB -0.012 38.466 38.487 -0.014 0.000 1.391 80 N HN -0.151 nan 8.380 nan 0.000 0.524 81 L N -0.020 121.201 121.223 -0.004 0.000 2.141 81 L HA -0.014 4.327 4.340 0.002 0.000 0.209 81 L C 2.034 178.964 176.870 0.101 0.000 1.094 81 L CA 0.860 55.746 54.840 0.078 0.000 0.763 81 L CB -0.121 42.016 42.059 0.130 0.000 0.908 81 L HN 0.222 nan 8.230 nan 0.000 0.437 82 K N 0.575 120.976 120.400 0.002 0.000 2.009 82 K HA -0.132 4.189 4.320 0.002 0.000 0.210 82 K C 2.066 178.663 176.600 -0.005 0.000 1.049 82 K CA 1.649 57.910 56.287 -0.043 0.000 0.929 82 K CB -0.687 31.677 32.500 -0.227 0.000 0.714 82 K HN 0.322 nan 8.250 nan 0.000 0.440 83 G N -1.074 107.697 108.800 -0.047 0.000 2.448 83 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 83 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 83 G C 1.370 176.188 174.900 -0.136 0.000 1.135 83 G CA 1.126 46.192 45.100 -0.056 0.000 0.784 83 G HN 0.276 nan 8.290 nan 0.000 0.543 84 T N 0.676 115.081 114.554 -0.248 0.000 2.821 84 T HA -0.017 4.334 4.350 0.002 0.000 0.267 84 T C 1.538 175.883 174.700 -0.592 0.000 1.046 84 T CA 0.700 62.465 62.100 -0.558 0.000 1.139 84 T CB -0.254 68.098 68.868 -0.859 0.000 0.871 84 T HN 0.314 nan 8.240 nan 0.000 0.454 85 F N 0.532 120.422 119.950 -0.100 0.000 2.664 85 F HA 0.501 5.030 4.527 0.002 0.000 0.303 85 F C 2.088 177.882 175.800 -0.010 0.000 1.092 85 F CA -0.527 57.432 58.000 -0.070 0.000 1.305 85 F CB -0.234 38.704 39.000 -0.103 0.000 1.054 85 F HN 0.069 nan 8.300 nan 0.000 0.565 86 A N 0.387 123.282 122.820 0.126 0.000 1.873 86 A HA -0.235 4.086 4.320 0.002 0.000 0.218 86 A C 2.275 179.923 177.584 0.106 0.000 1.193 86 A CA 2.709 54.824 52.037 0.130 0.000 0.629 86 A CB -1.181 17.871 19.000 0.087 0.000 0.826 86 A HN 0.322 nan 8.150 nan 0.000 0.447 87 T N -0.380 114.217 114.554 0.072 0.000 2.821 87 T HA -0.058 4.294 4.350 0.002 0.000 0.267 87 T C 1.746 176.507 174.700 0.102 0.000 1.046 87 T CA 1.289 63.426 62.100 0.062 0.000 1.139 87 T CB -0.250 68.636 68.868 0.030 0.000 0.871 87 T HN 0.201 nan 8.240 nan 0.000 0.454 88 L N 1.182 122.499 121.223 0.157 0.000 2.141 88 L HA 0.102 4.443 4.340 0.002 0.000 0.209 88 L C 2.646 179.699 176.870 0.304 0.000 1.094 88 L CA 1.249 56.241 54.840 0.253 0.000 0.763 88 L CB -1.023 41.215 42.059 0.298 0.000 0.908 88 L HN 0.190 nan 8.230 nan 0.000 0.437 89 S N -0.716 115.107 115.700 0.206 0.000 2.356 89 S HA -0.192 4.280 4.470 0.002 0.000 0.223 89 S C 1.820 176.491 174.600 0.118 0.000 1.032 89 S CA 1.511 59.837 58.200 0.210 0.000 1.005 89 S CB -0.118 63.213 63.200 0.220 0.000 0.867 89 S HN 0.609 nan 8.310 nan 0.000 0.449 90 E N 0.435 120.675 120.200 0.067 0.000 2.106 90 E HA -0.118 4.233 4.350 0.002 0.000 0.192 90 E C 2.126 178.700 176.600 -0.043 0.000 0.984 90 E CA 1.116 57.510 56.400 -0.010 0.000 0.806 90 E CB -0.304 29.399 29.700 0.005 0.000 0.750 90 E HN 0.429 nan 8.360 nan 0.000 0.458 91 L N 0.687 121.918 121.223 0.013 0.000 2.046 91 L HA -0.167 4.174 4.340 0.002 0.000 0.208 91 L C 2.045 178.846 176.870 -0.115 0.000 1.077 91 L CA 1.928 56.741 54.840 -0.044 0.000 0.747 91 L CB -0.279 41.773 42.059 -0.013 0.000 0.896 91 L HN 0.049 nan 8.230 nan 0.000 0.432 92 H N -2.148 116.909 119.070 -0.021 0.000 2.389 92 H HA -0.165 4.392 4.556 0.002 0.000 0.299 92 H C 2.317 177.562 175.328 -0.139 0.000 1.081 92 H CA 1.780 57.860 56.048 0.054 0.000 1.345 92 H CB -0.427 29.570 29.762 0.392 0.000 1.393 92 H HN 0.548 nan 8.280 nan 0.000 0.520 93 C N 0.405 119.470 119.300 -0.391 0.000 2.610 93 C HA -0.108 4.353 4.460 0.002 0.000 0.285 93 C C 2.309 177.045 174.990 -0.423 0.000 1.267 93 C CA 1.157 59.704 59.018 -0.785 0.000 1.716 93 C CB -0.516 26.549 27.740 -1.125 0.000 2.117 93 C HN 0.571 nan 8.230 nan 0.000 0.481 94 D N 0.170 120.391 120.400 -0.299 0.000 2.144 94 D HA -0.067 4.574 4.640 0.002 0.000 0.200 94 D C 2.106 178.215 176.300 -0.319 0.000 0.978 94 D CA 1.352 55.234 54.000 -0.197 0.000 0.833 94 D CB -0.259 40.521 40.800 -0.033 0.000 0.961 94 D HN 0.433 nan 8.370 nan 0.000 0.470 95 K N -0.387 119.815 120.400 -0.331 0.000 2.240 95 K HA 0.269 4.590 4.320 0.002 0.000 0.202 95 K C 2.054 178.408 176.600 -0.410 0.000 1.053 95 K CA 0.145 56.253 56.287 -0.298 0.000 0.973 95 K CB 0.060 32.466 32.500 -0.158 0.000 0.924 95 K HN 0.019 nan 8.250 nan 0.000 0.477 96 L N 0.092 121.092 121.223 -0.373 0.000 2.375 96 L HA 0.076 4.417 4.340 0.002 0.000 0.215 96 L C -0.270 176.523 176.870 -0.128 0.000 1.108 96 L CA 0.165 54.861 54.840 -0.240 0.000 0.830 96 L CB -0.492 41.417 42.059 -0.249 0.000 0.959 96 L HN 0.406 nan 8.230 nan 0.000 0.457 97 H N -0.452 118.635 119.070 0.028 0.000 2.692 97 H HA -0.104 4.454 4.556 0.002 0.000 0.316 97 H C -0.324 175.100 175.328 0.159 0.000 1.176 97 H CA 0.143 56.248 56.048 0.095 0.000 1.142 97 H CB -2.017 27.808 29.762 0.105 0.000 1.475 97 H HN 0.062 nan 8.280 nan 0.000 0.423 98 V N 1.426 121.397 119.914 0.095 0.000 2.432 98 V HA 0.049 4.171 4.120 0.002 0.000 0.275 98 V C 0.989 177.045 176.094 -0.062 0.000 1.043 98 V CA -0.546 61.614 62.300 -0.233 0.000 0.925 98 V CB 1.828 33.435 31.823 -0.359 0.000 0.985 98 V HN 0.317 nan 8.190 nan 0.000 0.466 99 D N 7.368 127.747 120.400 -0.036 0.000 2.417 99 D HA 0.132 4.773 4.640 0.002 0.000 0.250 99 D C -1.559 174.445 176.300 -0.492 0.000 1.166 99 D CA -1.809 52.118 54.000 -0.121 0.000 0.881 99 D CB 1.806 42.624 40.800 0.029 0.000 1.164 99 D HN 0.220 nan 8.370 nan 0.000 0.467 100 P HA -0.127 nan 4.420 nan 0.000 0.223 100 P C 0.906 177.903 177.300 -0.504 0.000 1.144 100 P CA 0.717 63.306 63.100 -0.852 0.000 0.783 100 P CB 0.268 31.641 31.700 -0.544 0.000 0.771 101 E N 0.599 120.616 120.200 -0.304 0.000 2.209 101 E HA -0.203 4.148 4.350 0.002 0.000 0.196 101 E C 1.505 178.012 176.600 -0.154 0.000 0.993 101 E CA 1.521 57.829 56.400 -0.154 0.000 0.819 101 E CB -1.121 28.535 29.700 -0.074 0.000 0.745 101 E HN 0.270 nan 8.360 nan 0.000 0.477 102 N N -1.034 117.515 118.700 -0.252 0.000 2.223 102 N HA -0.121 4.620 4.740 0.002 0.000 0.185 102 N C 1.106 176.546 175.510 -0.116 0.000 1.016 102 N CA 1.147 54.088 53.050 -0.182 0.000 0.863 102 N CB -0.185 38.178 38.487 -0.207 0.000 0.983 102 N HN 0.143 nan 8.380 nan 0.000 0.429 103 F N 1.051 120.953 119.950 -0.080 0.000 2.171 103 F HA -0.033 4.496 4.527 0.002 0.000 0.300 103 F C 2.272 178.028 175.800 -0.074 0.000 1.090 103 F CA 0.837 58.778 58.000 -0.099 0.000 1.293 103 F CB -0.628 38.282 39.000 -0.150 0.000 1.013 103 F HN -0.083 nan 8.300 nan 0.000 0.486 104 R N 0.189 120.740 120.500 0.084 0.000 2.066 104 R HA -0.088 4.253 4.340 0.002 0.000 0.232 104 R C 2.297 178.591 176.300 -0.011 0.000 1.131 104 R CA 1.130 57.249 56.100 0.031 0.000 0.955 104 R CB -0.714 29.586 30.300 -0.000 0.000 0.851 104 R HN 0.253 nan 8.270 nan 0.000 0.432 105 L N 0.219 121.394 121.223 -0.080 0.000 2.012 105 L HA -0.219 4.122 4.340 0.002 0.000 0.210 105 L C 2.351 179.195 176.870 -0.044 0.000 1.073 105 L CA 0.969 55.698 54.840 -0.185 0.000 0.748 105 L CB -0.583 41.239 42.059 -0.394 0.000 0.891 105 L HN 0.215 nan 8.230 nan 0.000 0.431 106 L N 0.399 121.627 121.223 0.009 0.000 2.042 106 L HA -0.115 4.226 4.340 0.002 0.000 0.210 106 L C 2.392 179.276 176.870 0.023 0.000 1.076 106 L CA 2.181 57.046 54.840 0.042 0.000 0.749 106 L CB -1.088 41.017 42.059 0.077 0.000 0.893 106 L HN 0.163 nan 8.230 nan 0.000 0.432 107 G N -0.711 108.110 108.800 0.035 0.000 2.476 107 G HA2 -0.351 3.610 3.960 0.002 0.000 0.218 107 G HA3 -0.351 3.610 3.960 0.002 0.000 0.218 107 G C 1.460 176.394 174.900 0.057 0.000 1.164 107 G CA 0.989 46.114 45.100 0.043 0.000 0.768 107 G HN 0.466 nan 8.290 nan 0.000 0.560 108 N N 0.227 118.964 118.700 0.062 0.000 2.188 108 N HA -0.081 4.660 4.740 0.002 0.000 0.184 108 N C 2.362 177.924 175.510 0.086 0.000 1.018 108 N CA 1.038 54.139 53.050 0.084 0.000 0.858 108 N CB -0.521 38.015 38.487 0.082 0.000 0.989 108 N HN 0.201 nan 8.380 nan 0.000 0.426 109 V N 1.452 121.416 119.914 0.085 0.000 2.295 109 V HA -0.191 3.930 4.120 0.002 0.000 0.246 109 V C 2.392 178.497 176.094 0.018 0.000 1.049 109 V CA 1.078 63.422 62.300 0.072 0.000 1.024 109 V CB -0.589 31.289 31.823 0.093 0.000 0.648 109 V HN 0.199 nan 8.190 nan 0.000 0.447 110 L N 0.161 121.380 121.223 -0.007 0.000 2.013 110 L HA -0.171 4.171 4.340 0.002 0.000 0.212 110 L C 2.384 179.226 176.870 -0.048 0.000 1.073 110 L CA 2.008 56.816 54.840 -0.055 0.000 0.753 110 L CB -0.652 41.327 42.059 -0.134 0.000 0.890 110 L HN 0.147 nan 8.230 nan 0.000 0.432 111 V N -1.242 118.682 119.914 0.016 0.000 2.332 111 V HA -0.365 3.757 4.120 0.002 0.000 0.248 111 V C 2.644 178.702 176.094 -0.060 0.000 1.055 111 V CA 1.877 64.201 62.300 0.039 0.000 1.038 111 V CB -0.870 31.078 31.823 0.209 0.000 0.651 111 V HN 0.657 nan 8.190 nan 0.000 0.450 112 C N -0.817 118.481 119.300 -0.002 0.000 2.425 112 C HA -0.096 4.366 4.460 0.002 0.000 0.277 112 C C 2.750 177.716 174.990 -0.039 0.000 1.280 112 C CA 0.788 59.801 59.018 -0.008 0.000 1.744 112 C CB -0.802 26.944 27.740 0.009 0.000 1.989 112 C HN 0.445 nan 8.230 nan 0.000 0.491 113 V N 0.866 120.756 119.914 -0.041 0.000 2.307 113 V HA -0.203 3.918 4.120 0.002 0.000 0.245 113 V C 2.336 178.419 176.094 -0.019 0.000 1.045 113 V CA 1.809 64.120 62.300 0.019 0.000 1.024 113 V CB -0.578 31.252 31.823 0.011 0.000 0.651 113 V HN 0.546 nan 8.190 nan 0.000 0.449 114 L N 0.045 121.133 121.223 -0.225 0.000 2.046 114 L HA -0.169 4.172 4.340 0.002 0.000 0.208 114 L C 2.713 179.285 176.870 -0.497 0.000 1.077 114 L CA 1.625 56.238 54.840 -0.377 0.000 0.747 114 L CB -0.789 40.815 42.059 -0.758 0.000 0.896 114 L HN 0.364 nan 8.230 nan 0.000 0.432 115 A N -0.749 121.644 122.820 -0.711 0.000 1.902 115 A HA -0.288 4.033 4.320 0.002 0.000 0.217 115 A C 2.135 179.725 177.584 0.012 0.000 1.181 115 A CA 1.856 53.713 52.037 -0.301 0.000 0.623 115 A CB -0.779 18.208 19.000 -0.021 0.000 0.818 115 A HN 0.492 nan 8.150 nan 0.000 0.443 116 H N -0.968 118.050 119.070 -0.086 0.000 2.353 116 H HA -0.145 4.412 4.556 0.002 0.000 0.300 116 H C 2.037 177.296 175.328 -0.115 0.000 1.090 116 H CA 2.213 58.219 56.048 -0.070 0.000 1.327 116 H CB -0.355 29.366 29.762 -0.068 0.000 1.383 116 H HN 0.620 nan 8.280 nan 0.000 0.508 117 H N -1.293 117.613 119.070 -0.274 0.000 2.307 117 H HA -0.081 4.476 4.556 0.002 0.000 0.303 117 H C 1.429 176.471 175.328 -0.477 0.000 1.073 117 H CA 1.687 57.465 56.048 -0.451 0.000 1.338 117 H CB -0.176 29.279 29.762 -0.511 0.000 1.389 117 H HN 0.379 nan 8.280 nan 0.000 0.503 118 F N 0.328 120.272 119.950 -0.009 0.000 2.765 118 F HA 0.139 4.667 4.527 0.002 0.000 0.302 118 F C 1.997 177.828 175.800 0.051 0.000 1.111 118 F CA 0.360 58.376 58.000 0.025 0.000 1.359 118 F CB -0.055 38.985 39.000 0.066 0.000 1.097 118 F HN 0.249 nan 8.300 nan 0.000 0.577 119 G N 2.085 110.975 108.800 0.151 0.000 2.700 119 G HA2 -0.490 3.471 3.960 0.002 0.000 0.350 119 G HA3 -0.490 3.471 3.960 0.002 0.000 0.350 119 G C 1.575 176.591 174.900 0.193 0.000 1.250 119 G CA 1.301 46.478 45.100 0.128 0.000 0.978 119 G HN 0.418 nan 8.290 nan 0.000 0.551 120 K N 0.269 120.752 120.400 0.138 0.000 2.077 120 K HA -0.209 4.112 4.320 0.002 0.000 0.213 120 K C 2.219 178.910 176.600 0.153 0.000 1.051 120 K CA 2.130 58.491 56.287 0.123 0.000 0.929 120 K CB -0.376 32.175 32.500 0.085 0.000 0.715 120 K HN 0.592 nan 8.250 nan 0.000 0.451 121 E N 0.187 120.507 120.200 0.199 0.000 2.209 121 E HA -0.124 4.227 4.350 0.002 0.000 0.196 121 E C 0.057 176.780 176.600 0.205 0.000 0.993 121 E CA 0.482 57.000 56.400 0.197 0.000 0.819 121 E CB -0.041 29.820 29.700 0.268 0.000 0.745 121 E HN 0.256 nan 8.360 nan 0.000 0.477 122 F N 2.045 122.049 119.950 0.090 0.000 2.640 122 F HA 0.088 4.616 4.527 0.002 0.000 0.354 122 F C 0.261 176.096 175.800 0.058 0.000 1.213 122 F CA -0.398 57.635 58.000 0.055 0.000 1.314 122 F CB -0.459 38.593 39.000 0.087 0.000 1.679 122 F HN -0.211 nan 8.300 nan 0.000 0.622 123 T N 1.486 115.979 114.554 -0.101 0.000 2.856 123 T HA 0.179 4.531 4.350 0.002 0.000 0.306 123 T C -1.539 173.038 174.700 -0.204 0.000 1.062 123 T CA -1.407 60.634 62.100 -0.098 0.000 1.083 123 T CB 1.181 70.020 68.868 -0.049 0.000 0.984 123 T HN 0.167 nan 8.240 nan 0.000 0.542 124 P HA -0.067 nan 4.420 nan 0.000 0.216 124 P C -1.452 175.777 177.300 -0.119 0.000 1.157 124 P CA 1.486 64.527 63.100 -0.098 0.000 0.880 124 P CB -1.173 30.504 31.700 -0.038 0.000 0.791 125 P HA -0.078 nan 4.420 nan 0.000 0.217 125 P C 1.597 178.831 177.300 -0.109 0.000 1.151 125 P CA 0.991 64.043 63.100 -0.081 0.000 0.828 125 P CB -0.473 31.194 31.700 -0.055 0.000 0.788 126 V N 0.291 120.107 119.914 -0.165 0.000 2.358 126 V HA -0.257 3.864 4.120 0.002 0.000 0.246 126 V C 2.789 178.727 176.094 -0.259 0.000 1.047 126 V CA 1.921 64.120 62.300 -0.168 0.000 1.035 126 V CB -1.318 30.403 31.823 -0.171 0.000 0.658 126 V HN 0.193 nan 8.190 nan 0.000 0.452 127 Q N 0.392 119.850 119.800 -0.569 0.000 2.050 127 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 127 Q C 2.274 178.236 176.000 -0.063 0.000 0.980 127 Q CA 2.170 57.689 55.803 -0.474 0.000 0.840 127 Q CB -0.337 28.140 28.738 -0.435 0.000 0.898 127 Q HN 0.588 nan 8.270 nan 0.000 0.424 128 A N 0.983 123.765 122.820 -0.063 0.000 1.917 128 A HA -0.205 4.116 4.320 0.002 0.000 0.219 128 A C 2.312 179.897 177.584 0.001 0.000 1.182 128 A CA 2.060 54.090 52.037 -0.011 0.000 0.633 128 A CB -1.083 17.901 19.000 -0.025 0.000 0.819 128 A HN 0.615 nan 8.150 nan 0.000 0.448 129 A N -1.900 120.907 122.820 -0.021 0.000 1.898 129 A HA -0.043 4.278 4.320 0.002 0.000 0.216 129 A C 2.095 179.636 177.584 -0.071 0.000 1.181 129 A CA 1.485 53.481 52.037 -0.068 0.000 0.620 129 A CB -0.738 18.197 19.000 -0.109 0.000 0.819 129 A HN 0.579 nan 8.150 nan 0.000 0.442 130 Y N 0.254 120.573 120.300 0.032 0.000 2.242 130 Y HA -0.190 4.362 4.550 0.002 0.000 0.291 130 Y C 2.832 178.803 175.900 0.117 0.000 1.137 130 Y CA 1.694 59.868 58.100 0.124 0.000 1.181 130 Y CB -0.018 38.606 38.460 0.274 0.000 0.989 130 Y HN 0.322 nan 8.280 nan 0.000 0.527 131 Q N 0.489 120.418 119.800 0.215 0.000 2.124 131 Q HA -0.206 4.136 4.340 0.002 0.000 0.202 131 Q C 1.977 178.031 176.000 0.091 0.000 0.977 131 Q CA 1.507 57.400 55.803 0.149 0.000 0.850 131 Q CB -0.289 28.516 28.738 0.111 0.000 0.901 131 Q HN 0.523 nan 8.270 nan 0.000 0.429 132 K N -0.032 120.395 120.400 0.045 0.000 2.097 132 K HA -0.069 4.252 4.320 0.002 0.000 0.205 132 K C 2.224 178.823 176.600 -0.002 0.000 1.050 132 K CA 1.096 57.390 56.287 0.013 0.000 0.938 132 K CB -0.040 32.450 32.500 -0.017 0.000 0.718 132 K HN -0.027 nan 8.250 nan 0.000 0.442 133 V N 1.484 121.384 119.914 -0.022 0.000 2.307 133 V HA -0.231 3.890 4.120 0.002 0.000 0.245 133 V C 2.415 178.540 176.094 0.053 0.000 1.045 133 V CA 1.886 64.158 62.300 -0.046 0.000 1.024 133 V CB -0.553 31.178 31.823 -0.152 0.000 0.651 133 V HN 0.250 nan 8.190 nan 0.000 0.449 134 V N -0.362 119.645 119.914 0.156 0.000 2.343 134 V HA -0.177 3.944 4.120 0.002 0.000 0.247 134 V C 2.483 178.631 176.094 0.089 0.000 1.051 134 V CA 2.025 64.436 62.300 0.186 0.000 1.036 134 V CB -1.463 30.476 31.823 0.192 0.000 0.654 134 V HN 0.387 nan 8.190 nan 0.000 0.451 135 A N 1.423 124.283 122.820 0.066 0.000 1.877 135 A HA 0.052 4.373 4.320 0.002 0.000 0.216 135 A C 2.450 180.040 177.584 0.011 0.000 1.186 135 A CA 2.111 54.171 52.037 0.038 0.000 0.620 135 A CB -1.621 17.401 19.000 0.038 0.000 0.822 135 A HN 0.736 nan 8.150 nan 0.000 0.443 136 G N -0.466 108.333 108.800 -0.001 0.000 2.446 136 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 136 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 136 G C 1.531 176.398 174.900 -0.055 0.000 1.168 136 G CA 1.386 46.472 45.100 -0.023 0.000 0.771 136 G HN 0.332 nan 8.290 nan 0.000 0.551 137 V N 1.583 121.447 119.914 -0.084 0.000 2.343 137 V HA -0.140 3.981 4.120 0.002 0.000 0.247 137 V C 3.342 179.260 176.094 -0.294 0.000 1.051 137 V CA 2.057 64.219 62.300 -0.231 0.000 1.036 137 V CB -0.916 30.780 31.823 -0.212 0.000 0.654 137 V HN 0.493 nan 8.190 nan 0.000 0.451 138 A N 0.027 122.761 122.820 -0.142 0.000 1.902 138 A HA -0.249 4.072 4.320 0.002 0.000 0.217 138 A C 2.124 179.673 177.584 -0.058 0.000 1.181 138 A CA 2.074 54.060 52.037 -0.084 0.000 0.623 138 A CB -0.710 18.321 19.000 0.052 0.000 0.818 138 A HN 0.645 nan 8.150 nan 0.000 0.443 139 N N 0.066 118.746 118.700 -0.035 0.000 2.084 139 N HA -0.133 4.608 4.740 0.002 0.000 0.190 139 N C 2.041 177.563 175.510 0.020 0.000 1.030 139 N CA 1.321 54.375 53.050 0.007 0.000 0.849 139 N CB -0.253 38.239 38.487 0.008 0.000 1.012 139 N HN 0.487 nan 8.380 nan 0.000 0.423 140 A N 1.552 124.352 122.820 -0.033 0.000 1.902 140 A HA -0.055 4.266 4.320 0.002 0.000 0.217 140 A C 2.283 179.877 177.584 0.018 0.000 1.181 140 A CA 0.883 52.932 52.037 0.020 0.000 0.623 140 A CB -0.685 18.355 19.000 0.066 0.000 0.818 140 A HN 0.179 nan 8.150 nan 0.000 0.443 141 L N -1.045 120.037 121.223 -0.234 0.000 2.201 141 L HA -0.135 4.206 4.340 0.002 0.000 0.212 141 L C 2.789 179.672 176.870 0.023 0.000 1.105 141 L CA 0.912 55.532 54.840 -0.366 0.000 0.775 141 L CB -0.227 41.113 42.059 -1.198 0.000 0.913 141 L HN 0.448 nan 8.230 nan 0.000 0.440 142 A N -1.962 120.912 122.820 0.090 0.000 2.178 142 A HA -0.152 4.170 4.320 0.002 0.000 0.211 142 A C 2.102 179.849 177.584 0.271 0.000 1.157 142 A CA 0.272 52.385 52.037 0.126 0.000 0.780 142 A CB -0.717 18.287 19.000 0.007 0.000 0.828 142 A HN 0.467 nan 8.150 nan 0.000 0.476 143 H N 0.799 119.970 119.070 0.168 0.000 2.390 143 H HA -0.078 4.479 4.556 0.002 0.000 0.298 143 H C 0.582 176.028 175.328 0.197 0.000 1.106 143 H CA 1.636 57.773 56.048 0.148 0.000 1.297 143 H CB 0.163 29.981 29.762 0.093 0.000 1.375 143 H HN 0.262 nan 8.280 nan 0.000 0.509 144 K N 0.508 120.930 120.400 0.036 0.000 2.437 144 K HA 0.019 4.340 4.320 0.002 0.000 0.198 144 K C -0.423 176.268 176.600 0.152 0.000 1.024 144 K CA -0.211 56.060 56.287 -0.026 0.000 1.148 144 K CB -0.124 32.383 32.500 0.011 0.000 0.860 144 K HN 0.306 nan 8.250 nan 0.000 0.515 145 Y N 1.605 121.952 120.300 0.077 0.000 2.411 145 Y HA -0.038 4.513 4.550 0.002 0.000 0.333 145 Y C 1.129 177.105 175.900 0.125 0.000 1.186 145 Y CA 0.140 58.302 58.100 0.104 0.000 1.381 145 Y CB 0.496 38.996 38.460 0.066 0.000 1.273 145 Y HN 0.283 nan 8.280 nan 0.000 0.546 146 H N 0.000 119.126 119.070 0.093 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.081 56.048 0.055 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496