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 1ouc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWA AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.580 176.600 -0.033 0.000 0.988 1 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 1 K CB 0.000 32.371 32.500 -0.216 0.000 1.064 2 V N 5.014 124.897 119.914 -0.052 0.000 2.311 2 V HA 0.410 4.532 4.120 0.004 0.000 0.275 2 V C -0.284 175.820 176.094 0.017 0.000 1.022 2 V CA -0.581 61.747 62.300 0.046 0.000 0.830 2 V CB 0.260 32.108 31.823 0.040 0.000 1.012 2 V HN 0.566 nan 8.190 nan 0.000 0.452 3 F N 2.530 122.490 119.950 0.016 0.000 2.459 3 F HA 0.260 4.789 4.527 0.003 0.000 0.346 3 F C 1.213 176.989 175.800 -0.041 0.000 1.128 3 F CA 0.101 58.076 58.000 -0.042 0.000 1.268 3 F CB 0.675 39.604 39.000 -0.120 0.000 1.161 3 F HN 0.468 nan 8.300 nan 0.000 0.583 4 E N 2.039 122.303 120.200 0.106 0.000 2.319 4 E HA 0.171 4.523 4.350 0.004 0.000 0.268 4 E C 0.926 177.486 176.600 -0.066 0.000 1.050 4 E CA -0.626 55.801 56.400 0.044 0.000 0.878 4 E CB 1.277 30.988 29.700 0.019 0.000 1.066 4 E HN 0.571 nan 8.360 nan 0.000 0.406 5 R N 1.462 121.894 120.500 -0.114 0.000 2.154 5 R HA -0.243 4.100 4.340 0.004 0.000 0.236 5 R C 1.878 178.072 176.300 -0.177 0.000 1.121 5 R CA 2.504 58.449 56.100 -0.258 0.000 0.915 5 R CB -0.535 29.747 30.300 -0.029 0.000 0.856 5 R HN 0.681 nan 8.270 nan 0.000 0.431 6 c N 0.530 119.091 118.600 -0.065 0.000 2.422 6 c HA -0.053 4.520 4.570 0.004 0.000 0.279 6 c C 2.569 176.643 174.090 -0.028 0.000 1.305 6 c CA 0.853 57.160 56.329 -0.036 0.000 1.757 6 c CB -0.962 41.542 42.510 -0.009 0.000 1.962 6 c HN 0.677 nan 8.230 nan 0.000 0.499 7 E N 0.744 120.943 120.200 -0.002 0.000 2.058 7 E HA -0.258 4.095 4.350 0.004 0.000 0.194 7 E C 2.059 178.702 176.600 0.071 0.000 0.997 7 E CA 1.290 57.727 56.400 0.061 0.000 0.801 7 E CB -0.226 29.538 29.700 0.108 0.000 0.746 7 E HN 0.506 nan 8.360 nan 0.000 0.450 8 L N 0.992 122.204 121.223 -0.018 0.000 2.046 8 L HA -0.079 4.263 4.340 0.004 0.000 0.208 8 L C 2.342 179.080 176.870 -0.220 0.000 1.077 8 L CA 2.198 56.864 54.840 -0.291 0.000 0.747 8 L CB -0.844 40.872 42.059 -0.572 0.000 0.896 8 L HN 0.207 nan 8.230 nan 0.000 0.432 9 A N -0.267 122.464 122.820 -0.148 0.000 1.892 9 A HA -0.262 4.060 4.320 0.004 0.000 0.218 9 A C 2.439 179.995 177.584 -0.047 0.000 1.188 9 A CA 2.090 54.084 52.037 -0.072 0.000 0.631 9 A CB -0.613 18.370 19.000 -0.028 0.000 0.822 9 A HN 0.520 nan 8.150 nan 0.000 0.447 10 R N -1.197 119.283 120.500 -0.033 0.000 2.096 10 R HA -0.079 4.263 4.340 0.004 0.000 0.235 10 R C 2.284 178.569 176.300 -0.026 0.000 1.127 10 R CA 1.717 57.807 56.100 -0.016 0.000 0.968 10 R CB -0.694 29.605 30.300 -0.001 0.000 0.861 10 R HN 0.561 nan 8.270 nan 0.000 0.440 11 T N 1.701 116.232 114.554 -0.039 0.000 2.708 11 T HA -0.072 4.280 4.350 0.004 0.000 0.266 11 T C 1.905 176.549 174.700 -0.093 0.000 1.037 11 T CA 0.995 63.066 62.100 -0.049 0.000 1.146 11 T CB -0.133 68.705 68.868 -0.051 0.000 0.865 11 T HN 0.127 nan 8.240 nan 0.000 0.435 12 L N 0.599 121.744 121.223 -0.130 0.000 2.083 12 L HA -0.105 4.238 4.340 0.004 0.000 0.209 12 L C 2.691 179.496 176.870 -0.109 0.000 1.083 12 L CA 1.370 56.123 54.840 -0.146 0.000 0.752 12 L CB -0.477 41.498 42.059 -0.139 0.000 0.899 12 L HN 0.231 nan 8.230 nan 0.000 0.433 13 K N 0.469 120.834 120.400 -0.057 0.000 2.026 13 K HA -0.227 4.095 4.320 0.004 0.000 0.208 13 K C 2.327 178.906 176.600 -0.034 0.000 1.048 13 K CA 1.360 57.631 56.287 -0.027 0.000 0.929 13 K CB -0.033 32.465 32.500 -0.003 0.000 0.713 13 K HN 0.053 nan 8.250 nan 0.000 0.439 14 R N 0.387 120.865 120.500 -0.036 0.000 2.120 14 R HA -0.039 4.303 4.340 0.004 0.000 0.234 14 R C 1.717 177.989 176.300 -0.046 0.000 1.123 14 R CA 1.065 57.147 56.100 -0.030 0.000 0.975 14 R CB -0.051 30.236 30.300 -0.022 0.000 0.866 14 R HN 0.231 nan 8.270 nan 0.000 0.446 15 L N -0.314 120.863 121.223 -0.076 0.000 2.599 15 L HA 0.194 4.536 4.340 0.004 0.000 0.230 15 L C 0.877 177.669 176.870 -0.130 0.000 1.141 15 L CA 0.431 55.208 54.840 -0.106 0.000 0.877 15 L CB 0.283 42.259 42.059 -0.138 0.000 1.009 15 L HN 0.510 nan 8.230 nan 0.000 0.447 16 G N -0.203 108.543 108.800 -0.091 0.000 2.198 16 G HA2 -0.277 3.686 3.960 0.004 0.000 0.257 16 G HA3 -0.277 3.686 3.960 0.004 0.000 0.257 16 G C 0.735 175.588 174.900 -0.079 0.000 1.042 16 G CA 0.180 45.245 45.100 -0.058 0.000 0.791 16 G HN 0.149 nan 8.290 nan 0.000 0.502 17 M N -0.082 119.428 119.600 -0.149 0.000 2.514 17 M HA 0.130 4.613 4.480 0.004 0.000 0.258 17 M C 0.902 177.261 176.300 0.098 0.000 1.119 17 M CA 0.205 55.368 55.300 -0.229 0.000 1.111 17 M CB -0.432 31.796 32.600 -0.621 0.000 1.390 17 M HN 0.278 nan 8.290 nan 0.000 0.475 18 D N 1.217 121.680 120.400 0.105 0.000 2.349 18 D HA 0.287 4.929 4.640 0.004 0.000 0.266 18 D C 1.200 177.607 176.300 0.178 0.000 1.293 18 D CA 1.341 55.441 54.000 0.167 0.000 0.926 18 D CB 0.143 41.003 40.800 0.101 0.000 1.090 18 D HN 0.570 nan 8.370 nan 0.000 0.502 19 G N 3.601 112.531 108.800 0.216 0.000 2.159 19 G HA2 -0.337 3.626 3.960 0.004 0.000 0.256 19 G HA3 -0.337 3.626 3.960 0.004 0.000 0.256 19 G C 0.273 175.268 174.900 0.158 0.000 0.977 19 G CA 0.174 45.361 45.100 0.145 0.000 0.652 19 G HN 0.600 nan 8.290 nan 0.000 0.531 20 Y N 2.480 122.882 120.300 0.170 0.000 2.650 20 Y HA 0.346 4.898 4.550 0.004 0.000 0.331 20 Y C 1.523 177.498 175.900 0.126 0.000 1.165 20 Y CA 0.470 58.654 58.100 0.140 0.000 1.473 20 Y CB 0.331 38.879 38.460 0.147 0.000 1.224 20 Y HN 0.350 nan 8.280 nan 0.000 0.533 21 R N 3.993 124.202 120.500 -0.484 0.000 3.516 21 R HA -0.209 4.134 4.340 0.004 0.000 0.271 21 R C 0.969 177.181 176.300 -0.147 0.000 1.098 21 R CA 0.967 56.870 56.100 -0.329 0.000 0.732 21 R CB -2.255 27.865 30.300 -0.299 0.000 1.152 21 R HN 1.436 nan 8.270 nan 0.000 0.455 22 G N -0.452 108.290 108.800 -0.096 0.000 2.148 22 G HA2 -0.320 3.642 3.960 0.004 0.000 0.254 22 G HA3 -0.320 3.642 3.960 0.004 0.000 0.254 22 G C 0.217 175.073 174.900 -0.072 0.000 0.981 22 G CA 0.361 45.420 45.100 -0.067 0.000 0.670 22 G HN 0.425 nan 8.290 nan 0.000 0.528 23 I N 2.348 122.886 120.570 -0.054 0.000 2.330 23 I HA 0.401 4.573 4.170 0.004 0.000 0.289 23 I C 1.121 177.224 176.117 -0.022 0.000 1.001 23 I CA -0.350 60.844 61.300 -0.177 0.000 1.193 23 I CB 1.546 39.241 38.000 -0.509 0.000 1.345 23 I HN 0.308 nan 8.210 nan 0.000 0.461 24 S N 5.498 121.182 115.700 -0.026 0.000 2.584 24 S HA 0.079 4.552 4.470 0.004 0.000 0.270 24 S C 0.990 175.687 174.600 0.162 0.000 1.346 24 S CA -0.607 57.641 58.200 0.079 0.000 1.018 24 S CB 1.148 64.389 63.200 0.068 0.000 0.899 24 S HN 0.620 nan 8.310 nan 0.000 0.542 25 L N 2.427 123.787 121.223 0.228 0.000 2.042 25 L HA 0.021 4.363 4.340 0.004 0.000 0.210 25 L C 2.635 179.647 176.870 0.235 0.000 1.076 25 L CA 2.419 57.431 54.840 0.288 0.000 0.749 25 L CB -1.587 40.577 42.059 0.175 0.000 0.893 25 L HN 0.962 nan 8.230 nan 0.000 0.432 26 A N -0.720 122.205 122.820 0.175 0.000 1.978 26 A HA -0.223 4.099 4.320 0.004 0.000 0.220 26 A C 2.126 179.797 177.584 0.146 0.000 1.170 26 A CA 1.880 54.029 52.037 0.188 0.000 0.636 26 A CB -0.736 18.381 19.000 0.194 0.000 0.810 26 A HN 0.645 nan 8.150 nan 0.000 0.448 27 N N -1.247 117.511 118.700 0.096 0.000 2.216 27 N HA -0.143 4.599 4.740 0.004 0.000 0.183 27 N C 1.605 177.100 175.510 -0.024 0.000 1.017 27 N CA 1.250 54.337 53.050 0.062 0.000 0.861 27 N CB -0.329 38.147 38.487 -0.019 0.000 0.986 27 N HN 0.776 nan 8.380 nan 0.000 0.428 28 W N 1.226 122.524 121.300 -0.003 0.000 2.363 28 W HA 0.013 4.675 4.660 0.003 0.000 0.296 28 W C 2.403 178.940 176.519 0.031 0.000 1.212 28 W CA 0.193 57.508 57.345 -0.050 0.000 1.260 28 W CB -0.116 29.307 29.460 -0.062 0.000 1.131 28 W HN -0.002 nan 8.180 nan 0.000 0.530 29 M N -0.834 118.912 119.600 0.245 0.000 2.117 29 M HA -0.193 4.289 4.480 0.004 0.000 0.262 29 M C 2.218 178.489 176.300 -0.049 0.000 1.065 29 M CA 1.225 56.615 55.300 0.151 0.000 1.114 29 M CB -1.941 30.753 32.600 0.158 0.000 1.361 29 M HN 0.194 nan 8.290 nan 0.000 0.408 30 c N 0.672 119.071 118.600 -0.335 0.000 2.413 30 c HA -0.173 4.400 4.570 0.004 0.000 0.276 30 c C 2.828 176.876 174.090 -0.071 0.000 1.248 30 c CA 0.948 56.895 56.329 -0.636 0.000 1.742 30 c CB -1.260 40.980 42.510 -0.449 0.000 2.017 30 c HN 0.524 nan 8.230 nan 0.000 0.481 31 L N 2.047 123.307 121.223 0.062 0.000 1.989 31 L HA 0.026 4.369 4.340 0.004 0.000 0.211 31 L C 2.686 179.602 176.870 0.078 0.000 1.071 31 L CA 2.739 57.628 54.840 0.081 0.000 0.749 31 L CB -1.060 40.950 42.059 -0.080 0.000 0.890 31 L HN 0.355 nan 8.230 nan 0.000 0.431 32 A N -0.442 122.468 122.820 0.151 0.000 1.908 32 A HA -0.286 4.036 4.320 0.004 0.000 0.218 32 A C 2.328 179.850 177.584 -0.103 0.000 1.181 32 A CA 2.112 54.193 52.037 0.074 0.000 0.627 32 A CB -0.686 18.385 19.000 0.119 0.000 0.818 32 A HN 0.534 nan 8.150 nan 0.000 0.445 33 K N -0.820 119.442 120.400 -0.230 0.000 2.009 33 K HA -0.187 4.135 4.320 0.004 0.000 0.210 33 K C 1.573 177.793 176.600 -0.635 0.000 1.049 33 K CA 2.056 57.886 56.287 -0.762 0.000 0.929 33 K CB -0.649 31.438 32.500 -0.688 0.000 0.714 33 K HN 0.611 nan 8.250 nan 0.000 0.440 34 W N 1.092 122.299 121.300 -0.154 0.000 2.584 34 W HA 0.067 4.728 4.660 0.002 0.000 0.264 34 W C 2.025 178.512 176.519 -0.053 0.000 1.264 34 W CA 0.211 57.504 57.345 -0.087 0.000 1.306 34 W CB 0.244 29.669 29.460 -0.057 0.000 1.110 34 W HN 0.139 nan 8.180 nan 0.000 0.606 35 E N -0.343 119.923 120.200 0.110 0.000 2.060 35 E HA -0.090 4.263 4.350 0.004 0.000 0.189 35 E C 1.962 178.587 176.600 0.042 0.000 0.974 35 E CA 1.775 58.235 56.400 0.101 0.000 0.808 35 E CB -0.396 29.359 29.700 0.090 0.000 0.768 35 E HN 0.310 nan 8.360 nan 0.000 0.453 36 S N -2.257 113.419 115.700 -0.041 0.000 2.728 36 S HA 0.321 4.793 4.470 0.004 0.000 0.257 36 S C 1.273 175.801 174.600 -0.120 0.000 1.060 36 S CA 0.442 58.612 58.200 -0.050 0.000 1.126 36 S CB 1.084 64.266 63.200 -0.030 0.000 1.099 36 S HN 0.240 nan 8.310 nan 0.000 0.617 37 G N 1.472 110.107 108.800 -0.275 0.000 2.198 37 G HA2 -0.315 3.648 3.960 0.004 0.000 0.257 37 G HA3 -0.315 3.648 3.960 0.004 0.000 0.257 37 G C 0.247 174.966 174.900 -0.302 0.000 1.042 37 G CA 0.015 44.862 45.100 -0.422 0.000 0.791 37 G HN 0.979 nan 8.290 nan 0.000 0.502 38 Y N -3.151 117.102 120.300 -0.078 0.000 4.272 38 Y HA -0.255 4.298 4.550 0.005 0.000 0.232 38 Y C 1.009 176.932 175.900 0.038 0.000 1.149 38 Y CA 0.454 58.527 58.100 -0.046 0.000 1.961 38 Y CB -1.706 36.763 38.460 0.015 0.000 1.611 38 Y HN 0.582 nan 8.280 nan 0.000 0.682 39 N N 1.220 119.981 118.700 0.101 0.000 2.437 39 N HA 0.196 4.938 4.740 0.004 0.000 0.259 39 N C 0.877 176.429 175.510 0.069 0.000 0.983 39 N CA 0.300 53.403 53.050 0.089 0.000 0.937 39 N CB 1.336 39.847 38.487 0.040 0.000 1.122 39 N HN 0.217 nan 8.380 nan 0.000 0.499 40 T N 1.155 115.770 114.554 0.102 0.000 2.995 40 T HA -0.114 4.239 4.350 0.004 0.000 0.269 40 T C 1.284 176.030 174.700 0.075 0.000 1.091 40 T CA 0.862 63.011 62.100 0.081 0.000 1.128 40 T CB -0.078 68.862 68.868 0.121 0.000 0.891 40 T HN 0.669 nan 8.240 nan 0.000 0.492 41 R N 1.339 121.879 120.500 0.067 0.000 2.359 41 R HA 0.640 4.982 4.340 0.004 0.000 0.231 41 R C 0.766 177.108 176.300 0.071 0.000 0.913 41 R CA 0.040 56.183 56.100 0.072 0.000 1.075 41 R CB -0.312 30.020 30.300 0.053 0.000 1.087 41 R HN 0.304 nan 8.270 nan 0.000 0.515 42 A N 1.334 124.190 122.820 0.061 0.000 2.477 42 A HA 0.384 4.706 4.320 0.004 0.000 0.246 42 A C 0.104 177.717 177.584 0.049 0.000 1.078 42 A CA 0.339 52.405 52.037 0.047 0.000 0.770 42 A CB 0.145 19.167 19.000 0.037 0.000 1.011 42 A HN 0.528 nan 8.150 nan 0.000 0.494 43 T N -0.170 114.392 114.554 0.013 0.000 2.909 43 T HA 0.632 4.984 4.350 0.004 0.000 0.299 43 T C -0.890 173.784 174.700 -0.043 0.000 1.073 43 T CA -0.873 61.186 62.100 -0.067 0.000 0.999 43 T CB 1.557 70.365 68.868 -0.099 0.000 1.098 43 T HN 0.672 nan 8.240 nan 0.000 0.477 44 N N 0.776 119.433 118.700 -0.072 0.000 2.500 44 N HA 0.334 5.077 4.740 0.004 0.000 0.291 44 N C -1.835 173.683 175.510 0.013 0.000 1.092 44 N CA -0.716 52.334 53.050 -0.001 0.000 0.890 44 N CB 1.375 39.875 38.487 0.021 0.000 1.466 44 N HN 0.816 nan 8.380 nan 0.000 0.507 45 Y N 3.197 123.459 120.300 -0.064 0.000 2.335 45 Y HA 0.392 4.944 4.550 0.003 0.000 0.331 45 Y C -0.445 175.445 175.900 -0.017 0.000 1.094 45 Y CA -0.417 57.653 58.100 -0.050 0.000 1.253 45 Y CB 0.682 39.122 38.460 -0.034 0.000 1.203 45 Y HN 0.479 nan 8.280 nan 0.000 0.508 46 N N 6.021 124.314 118.700 -0.679 0.000 2.678 46 N HA 0.188 4.931 4.740 0.004 0.000 0.231 46 N C 0.520 175.527 175.510 -0.838 0.000 1.038 46 N CA 0.298 53.032 53.050 -0.527 0.000 0.932 46 N CB 1.566 39.898 38.487 -0.258 0.000 1.176 46 N HN 0.892 nan 8.380 nan 0.000 0.511 47 A N 1.742 124.122 122.820 -0.733 0.000 1.986 47 A HA -0.128 4.195 4.320 0.004 0.000 0.220 47 A C 2.095 179.561 177.584 -0.196 0.000 1.171 47 A CA 2.013 53.804 52.037 -0.410 0.000 0.640 47 A CB -0.631 18.348 19.000 -0.036 0.000 0.811 47 A HN 0.577 nan 8.150 nan 0.000 0.451 48 G N 0.089 108.789 108.800 -0.168 0.000 2.422 48 G HA2 -0.198 3.764 3.960 0.004 0.000 0.218 48 G HA3 -0.198 3.764 3.960 0.004 0.000 0.218 48 G C 1.058 175.911 174.900 -0.078 0.000 1.146 48 G CA 1.442 46.489 45.100 -0.089 0.000 0.769 48 G HN 0.732 nan 8.290 nan 0.000 0.547 49 D N -1.792 118.540 120.400 -0.114 0.000 2.527 49 D HA 0.043 4.686 4.640 0.004 0.000 0.224 49 D C 0.880 177.133 176.300 -0.079 0.000 1.217 49 D CA -0.438 53.516 54.000 -0.078 0.000 0.819 49 D CB -0.167 40.595 40.800 -0.062 0.000 1.061 49 D HN 0.236 nan 8.370 nan 0.000 0.515 50 R N 0.234 120.661 120.500 -0.122 0.000 3.770 50 R HA -0.138 4.204 4.340 0.004 0.000 0.305 50 R C -0.115 176.212 176.300 0.044 0.000 1.184 50 R CA 1.010 57.108 56.100 -0.004 0.000 0.823 50 R CB -2.779 27.578 30.300 0.096 0.000 1.285 50 R HN 0.503 nan 8.270 nan 0.000 0.499 51 S N -1.118 114.537 115.700 -0.075 0.000 2.718 51 S HA 0.752 5.225 4.470 0.004 0.000 0.300 51 S C 0.061 174.666 174.600 0.009 0.000 1.117 51 S CA -0.586 57.615 58.200 0.002 0.000 1.002 51 S CB 2.875 66.049 63.200 -0.042 0.000 1.092 51 S HN 0.097 nan 8.310 nan 0.000 0.542 52 T N 1.506 116.107 114.554 0.079 0.000 2.893 52 T HA 0.492 4.844 4.350 0.004 0.000 0.293 52 T C -1.708 172.931 174.700 -0.102 0.000 1.027 52 T CA -0.719 61.353 62.100 -0.045 0.000 0.988 52 T CB 1.400 70.160 68.868 -0.179 0.000 1.043 52 T HN 0.628 nan 8.240 nan 0.000 0.461 53 D N 1.740 122.057 120.400 -0.137 0.000 2.198 53 D HA 0.369 5.012 4.640 0.004 0.000 0.245 53 D C -0.891 175.329 176.300 -0.134 0.000 1.079 53 D CA 0.007 54.018 54.000 0.018 0.000 0.854 53 D CB 1.092 41.955 40.800 0.106 0.000 1.148 53 D HN 0.429 nan 8.370 nan 0.000 0.456 54 Y N 0.412 120.823 120.300 0.185 0.000 2.393 54 Y HA 0.493 5.046 4.550 0.005 0.000 0.341 54 Y C 1.200 177.189 175.900 0.148 0.000 0.988 54 Y CA -0.331 57.860 58.100 0.152 0.000 1.078 54 Y CB 2.094 40.639 38.460 0.142 0.000 1.203 54 Y HN 0.642 nan 8.280 nan 0.000 0.453 55 G N 2.015 110.967 108.800 0.253 0.000 2.693 55 G HA2 -0.308 3.654 3.960 0.004 0.000 0.226 55 G HA3 -0.308 3.654 3.960 0.004 0.000 0.226 55 G C 0.652 175.590 174.900 0.064 0.000 1.354 55 G CA -0.016 45.176 45.100 0.152 0.000 0.873 55 G HN 0.858 nan 8.290 nan 0.000 0.562 56 I N -0.580 119.949 120.570 -0.067 0.000 2.335 56 I HA 0.007 4.180 4.170 0.004 0.000 0.251 56 I C 2.026 177.942 176.117 -0.335 0.000 1.129 56 I CA 1.809 62.950 61.300 -0.264 0.000 1.402 56 I CB -0.142 37.573 38.000 -0.474 0.000 1.069 56 I HN 0.405 nan 8.210 nan 0.000 0.424 57 F N 0.201 120.189 119.950 0.062 0.000 2.695 57 F HA 0.194 4.723 4.527 0.005 0.000 0.303 57 F C 0.559 176.487 175.800 0.214 0.000 1.091 57 F CA -0.481 57.536 58.000 0.028 0.000 1.300 57 F CB 0.287 39.306 39.000 0.032 0.000 1.071 57 F HN -0.041 nan 8.300 nan 0.000 0.578 58 Q N 1.437 121.444 119.800 0.346 0.000 2.443 58 Q HA -0.201 4.141 4.340 0.004 0.000 0.337 58 Q C -0.318 175.990 176.000 0.513 0.000 1.401 58 Q CA 0.666 56.687 55.803 0.364 0.000 0.943 58 Q CB -1.789 27.130 28.738 0.301 0.000 1.177 58 Q HN 0.522 nan 8.270 nan 0.000 0.394 59 I N 1.115 121.985 120.570 0.499 0.000 2.496 59 I HA 0.070 4.242 4.170 0.004 0.000 0.285 59 I C 1.292 177.694 176.117 0.475 0.000 1.080 59 I CA -0.041 61.542 61.300 0.472 0.000 1.404 59 I CB 0.583 38.818 38.000 0.391 0.000 1.403 59 I HN 0.167 nan 8.210 nan 0.000 0.539 60 N N 3.974 122.976 118.700 0.505 0.000 2.497 60 N HA -0.004 4.739 4.740 0.004 0.000 0.271 60 N C 1.057 176.797 175.510 0.383 0.000 1.142 60 N CA -0.059 53.247 53.050 0.427 0.000 0.965 60 N CB 1.255 39.969 38.487 0.379 0.000 1.077 60 N HN 0.715 nan 8.380 nan 0.000 0.462 61 S N 3.500 119.379 115.700 0.299 0.000 2.474 61 S HA -0.116 4.356 4.470 0.004 0.000 0.235 61 S C 1.751 176.339 174.600 -0.021 0.000 0.997 61 S CA 0.437 58.761 58.200 0.206 0.000 0.949 61 S CB -0.016 63.373 63.200 0.315 0.000 0.766 61 S HN 0.700 nan 8.310 nan 0.000 0.517 62 R N 0.086 120.470 120.500 -0.193 0.000 2.092 62 R HA -0.056 4.286 4.340 0.004 0.000 0.231 62 R C 1.169 177.011 176.300 -0.763 0.000 1.119 62 R CA 1.720 57.482 56.100 -0.563 0.000 0.970 62 R CB -0.156 29.588 30.300 -0.927 0.000 0.864 62 R HN 0.654 nan 8.270 nan 0.000 0.440 63 Y N -3.666 116.412 120.300 -0.370 0.000 2.589 63 Y HA 0.168 4.720 4.550 0.004 0.000 0.271 63 Y C 1.238 176.673 175.900 -0.774 0.000 1.107 63 Y CA -0.520 57.134 58.100 -0.744 0.000 1.273 63 Y CB -0.028 37.649 38.460 -1.307 0.000 1.266 63 Y HN 0.016 nan 8.280 nan 0.000 0.504 64 W N 0.117 121.497 121.300 0.134 0.000 2.683 64 W HA 0.295 4.958 4.660 0.004 0.000 0.267 64 W C 0.484 177.018 176.519 0.024 0.000 1.243 64 W CA -0.078 57.304 57.345 0.063 0.000 1.380 64 W CB 0.182 29.686 29.460 0.074 0.000 1.063 64 W HN 0.001 nan 8.180 nan 0.000 0.599 65 c N -0.409 118.313 118.600 0.203 0.000 2.994 65 c HA 0.659 5.232 4.570 0.004 0.000 0.304 65 c C -0.588 173.521 174.090 0.031 0.000 1.273 65 c CA -1.365 55.021 56.329 0.096 0.000 1.537 65 c CB 0.982 43.526 42.510 0.056 0.000 2.001 65 c HN 0.159 nan 8.230 nan 0.000 0.471 66 N N 1.008 119.708 118.700 -0.000 0.000 2.419 66 N HA 0.475 5.218 4.740 0.004 0.000 0.277 66 N C 0.071 175.557 175.510 -0.040 0.000 1.006 66 N CA -0.051 52.994 53.050 -0.008 0.000 0.923 66 N CB 1.060 39.551 38.487 0.007 0.000 1.140 66 N HN 0.875 nan 8.380 nan 0.000 0.488 67 D N 1.981 122.377 120.400 -0.008 0.000 2.500 67 D HA 0.201 4.843 4.640 0.004 0.000 0.217 67 D C 1.180 177.501 176.300 0.034 0.000 1.159 67 D CA 0.320 54.323 54.000 0.006 0.000 0.828 67 D CB -0.307 40.545 40.800 0.086 0.000 1.039 67 D HN 0.677 nan 8.370 nan 0.000 0.512 68 G N 2.259 111.073 108.800 0.023 0.000 2.480 68 G HA2 -0.476 3.487 3.960 0.004 0.000 0.246 68 G HA3 -0.476 3.487 3.960 0.004 0.000 0.246 68 G C 1.140 176.056 174.900 0.027 0.000 1.073 68 G CA 0.915 46.027 45.100 0.020 0.000 0.643 68 G HN 0.620 nan 8.290 nan 0.000 0.525 69 K N 0.319 120.747 120.400 0.046 0.000 2.404 69 K HA 0.310 4.632 4.320 0.004 0.000 0.194 69 K C 0.255 176.889 176.600 0.056 0.000 1.023 69 K CA 0.826 57.142 56.287 0.048 0.000 1.094 69 K CB 0.187 32.721 32.500 0.055 0.000 0.841 69 K HN 0.272 nan 8.250 nan 0.000 0.523 70 T N 4.269 118.854 114.554 0.052 0.000 2.749 70 T HA 0.246 4.598 4.350 0.004 0.000 0.295 70 T C -2.522 172.173 174.700 -0.008 0.000 0.936 70 T CA -1.425 60.695 62.100 0.033 0.000 1.060 70 T CB 1.228 70.109 68.868 0.021 0.000 0.904 70 T HN 0.074 nan 8.240 nan 0.000 0.500 71 P HA 0.259 nan 4.420 nan 0.000 0.268 71 P C 0.909 178.174 177.300 -0.057 0.000 1.204 71 P CA 0.154 63.239 63.100 -0.025 0.000 0.768 71 P CB 0.306 31.997 31.700 -0.015 0.000 0.842 72 G N 1.749 110.517 108.800 -0.052 0.000 2.390 72 G HA2 -0.062 3.900 3.960 0.004 0.000 0.299 72 G HA3 -0.062 3.900 3.960 0.004 0.000 0.299 72 G C 0.350 175.182 174.900 -0.114 0.000 1.002 72 G CA 0.188 45.247 45.100 -0.069 0.000 0.979 72 G HN 0.823 nan 8.290 nan 0.000 0.513 73 A N -1.255 121.497 122.820 -0.113 0.000 2.294 73 A HA 0.981 5.303 4.320 0.004 0.000 0.330 73 A C 0.518 178.029 177.584 -0.121 0.000 1.133 73 A CA 0.021 51.959 52.037 -0.166 0.000 0.836 73 A CB 1.851 20.767 19.000 -0.141 0.000 1.190 73 A HN 1.841 nan 8.150 nan 0.000 0.492 74 V N -1.041 118.782 119.914 -0.153 0.000 3.158 74 V HA 0.767 4.890 4.120 0.004 0.000 0.315 74 V C -0.441 175.603 176.094 -0.084 0.000 1.148 74 V CA -0.898 61.345 62.300 -0.095 0.000 1.042 74 V CB 2.067 33.836 31.823 -0.091 0.000 1.101 74 V HN 0.816 nan 8.190 nan 0.000 0.448 75 N N 0.311 118.994 118.700 -0.029 0.000 2.791 75 N HA 0.528 5.271 4.740 0.004 0.000 0.265 75 N C 0.585 176.065 175.510 -0.049 0.000 1.580 75 N CA 0.205 53.259 53.050 0.006 0.000 0.809 75 N CB 0.980 39.506 38.487 0.064 0.000 1.178 75 N HN 1.007 nan 8.380 nan 0.000 0.499 76 A N 0.259 123.025 122.820 -0.088 0.000 1.972 76 A HA -0.114 4.209 4.320 0.004 0.000 0.219 76 A C 1.901 179.306 177.584 -0.298 0.000 1.169 76 A CA 1.220 53.167 52.037 -0.150 0.000 0.635 76 A CB -0.507 18.494 19.000 0.002 0.000 0.810 76 A HN 0.648 nan 8.150 nan 0.000 0.446 77 c N -1.700 116.870 118.600 -0.050 0.000 2.562 77 c HA 0.204 4.776 4.570 0.004 0.000 0.266 77 c C 0.639 174.681 174.090 -0.079 0.000 1.382 77 c CA 0.219 56.518 56.329 -0.050 0.000 1.742 77 c CB -2.029 40.542 42.510 0.102 0.000 1.812 77 c HN 0.806 nan 8.230 nan 0.000 0.559 78 H N -0.930 118.196 119.070 0.092 0.000 2.677 78 H HA -0.145 4.413 4.556 0.004 0.000 0.321 78 H C -0.469 174.884 175.328 0.042 0.000 1.171 78 H CA 0.146 56.226 56.048 0.054 0.000 1.139 78 H CB -1.717 28.072 29.762 0.045 0.000 1.515 78 H HN 0.461 nan 8.280 nan 0.000 0.423 79 L N -0.233 121.058 121.223 0.114 0.000 2.424 79 L HA 0.440 4.783 4.340 0.004 0.000 0.258 79 L C 0.307 177.193 176.870 0.026 0.000 0.995 79 L CA -0.924 53.956 54.840 0.066 0.000 0.821 79 L CB 2.176 44.268 42.059 0.054 0.000 1.383 79 L HN 0.197 nan 8.230 nan 0.000 0.410 80 S N -0.368 115.332 115.700 -0.001 0.000 2.564 80 S HA 0.073 4.546 4.470 0.004 0.000 0.278 80 S C 1.076 175.613 174.600 -0.106 0.000 1.333 80 S CA -0.643 57.531 58.200 -0.043 0.000 1.048 80 S CB 0.923 64.102 63.200 -0.035 0.000 0.900 80 S HN 0.717 nan 8.310 nan 0.000 0.505 81 c N 3.480 121.943 118.600 -0.228 0.000 2.419 81 c HA -0.016 4.557 4.570 0.004 0.000 0.283 81 c C 3.001 176.852 174.090 -0.399 0.000 1.373 81 c CA 0.951 56.985 56.329 -0.492 0.000 1.781 81 c CB -1.879 39.924 42.510 -1.178 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 0.997 116.567 115.700 -0.216 0.000 2.400 82 S HA -0.142 4.330 4.470 0.004 0.000 0.232 82 S C 2.035 176.615 174.600 -0.033 0.000 1.025 82 S CA 1.470 59.618 58.200 -0.086 0.000 0.993 82 S CB -0.234 62.941 63.200 -0.042 0.000 0.808 82 S HN 0.657 nan 8.310 nan 0.000 0.478 83 A N 0.875 123.675 122.820 -0.034 0.000 2.070 83 A HA 0.121 4.443 4.320 0.004 0.000 0.220 83 A C 1.849 179.448 177.584 0.025 0.000 1.159 83 A CA 0.990 53.028 52.037 0.002 0.000 0.656 83 A CB -0.520 18.485 19.000 0.008 0.000 0.800 83 A HN 0.604 nan 8.150 nan 0.000 0.453 84 L N -0.945 120.293 121.223 0.025 0.000 2.612 84 L HA 0.173 4.515 4.340 0.004 0.000 0.230 84 L C 0.971 177.908 176.870 0.111 0.000 1.140 84 L CA 0.080 54.970 54.840 0.083 0.000 0.896 84 L CB -0.059 42.078 42.059 0.129 0.000 1.065 84 L HN 0.315 nan 8.230 nan 0.000 0.447 85 L N -1.029 120.248 121.223 0.090 0.000 2.959 85 L HA 0.214 4.557 4.340 0.004 0.000 0.259 85 L C 0.581 177.492 176.870 0.069 0.000 1.185 85 L CA -0.143 54.759 54.840 0.103 0.000 0.998 85 L CB 0.281 42.415 42.059 0.126 0.000 1.337 85 L HN 0.276 nan 8.230 nan 0.000 0.555 86 Q N 0.029 119.862 119.800 0.056 0.000 2.382 86 Q HA 0.045 4.387 4.340 0.004 0.000 0.229 86 Q C 0.124 176.156 176.000 0.053 0.000 1.006 86 Q CA -0.452 55.377 55.803 0.044 0.000 0.916 86 Q CB 1.228 29.988 28.738 0.036 0.000 1.235 86 Q HN 0.011 nan 8.270 nan 0.000 0.512 87 D N 0.106 120.528 120.400 0.036 0.000 2.194 87 D HA -0.087 4.555 4.640 0.004 0.000 0.204 87 D C 0.166 176.514 176.300 0.080 0.000 0.964 87 D CA 0.819 54.838 54.000 0.032 0.000 0.846 87 D CB 0.040 40.823 40.800 -0.028 0.000 0.962 87 D HN 0.346 nan 8.370 nan 0.000 0.490 88 N N 1.377 120.113 118.700 0.061 0.000 2.442 88 N HA 0.008 4.750 4.740 0.004 0.000 0.265 88 N C 0.841 176.396 175.510 0.075 0.000 1.138 88 N CA -0.077 53.016 53.050 0.072 0.000 0.956 88 N CB 0.762 39.272 38.487 0.038 0.000 1.067 88 N HN 0.128 nan 8.380 nan 0.000 0.474 89 I N 1.328 121.949 120.570 0.085 0.000 3.810 89 I HA 0.217 4.389 4.170 0.004 0.000 0.322 89 I C 1.466 177.584 176.117 0.002 0.000 1.288 89 I CA -0.312 61.004 61.300 0.026 0.000 1.143 89 I CB 0.040 38.004 38.000 -0.061 0.000 1.012 89 I HN 0.331 nan 8.210 nan 0.000 0.423 90 A N 1.906 124.729 122.820 0.004 0.000 1.883 90 A HA -0.207 4.116 4.320 0.004 0.000 0.217 90 A C 1.919 179.493 177.584 -0.016 0.000 1.186 90 A CA 2.217 54.243 52.037 -0.017 0.000 0.624 90 A CB -0.557 18.436 19.000 -0.012 0.000 0.822 90 A HN 0.497 nan 8.150 nan 0.000 0.444 91 D N -0.107 120.297 120.400 0.006 0.000 2.144 91 D HA 0.003 4.645 4.640 0.004 0.000 0.200 91 D C 2.214 178.531 176.300 0.029 0.000 0.978 91 D CA 1.390 55.398 54.000 0.014 0.000 0.833 91 D CB -0.433 40.382 40.800 0.025 0.000 0.961 91 D HN 0.431 nan 8.370 nan 0.000 0.470 92 A N 0.658 123.511 122.820 0.056 0.000 1.933 92 A HA -0.114 4.209 4.320 0.004 0.000 0.218 92 A C 2.507 180.175 177.584 0.139 0.000 1.175 92 A CA 0.987 53.100 52.037 0.128 0.000 0.628 92 A CB -0.638 18.440 19.000 0.131 0.000 0.814 92 A HN 0.137 nan 8.150 nan 0.000 0.444 93 V N -0.280 119.665 119.914 0.052 0.000 2.358 93 V HA -0.203 3.919 4.120 0.004 0.000 0.246 93 V C 3.044 179.004 176.094 -0.225 0.000 1.047 93 V CA 1.798 64.037 62.300 -0.102 0.000 1.035 93 V CB -1.045 30.687 31.823 -0.152 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.267 121.468 122.820 -0.142 0.000 1.933 94 A HA -0.291 4.032 4.320 0.004 0.000 0.218 94 A C 2.397 179.906 177.584 -0.126 0.000 1.175 94 A CA 2.125 54.075 52.037 -0.145 0.000 0.628 94 A CB -1.117 17.840 19.000 -0.071 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.930 117.627 118.600 -0.071 0.000 2.457 95 c HA 0.225 4.798 4.570 0.004 0.000 0.278 95 c C 3.154 177.157 174.090 -0.145 0.000 1.309 95 c CA 0.936 57.232 56.329 -0.056 0.000 1.735 95 c CB -1.268 41.260 42.510 0.030 0.000 1.992 95 c HN 0.671 nan 8.230 nan 0.000 0.493 96 A N 0.372 123.101 122.820 -0.152 0.000 1.933 96 A HA -0.178 4.145 4.320 0.004 0.000 0.218 96 A C 2.200 179.681 177.584 -0.172 0.000 1.175 96 A CA 1.796 53.724 52.037 -0.183 0.000 0.628 96 A CB -0.553 18.087 19.000 -0.600 0.000 0.814 96 A HN 0.757 nan 8.150 nan 0.000 0.444 97 K N -0.913 119.301 120.400 -0.310 0.000 2.057 97 K HA -0.171 4.151 4.320 0.004 0.000 0.207 97 K C 2.334 178.925 176.600 -0.014 0.000 1.049 97 K CA 1.521 57.631 56.287 -0.295 0.000 0.931 97 K CB -0.143 31.944 32.500 -0.690 0.000 0.714 97 K HN 0.353 nan 8.250 nan 0.000 0.440 98 R N 1.374 121.821 120.500 -0.089 0.000 2.073 98 R HA -0.105 4.237 4.340 0.004 0.000 0.234 98 R C 1.885 178.084 176.300 -0.169 0.000 1.134 98 R CA 1.416 57.489 56.100 -0.044 0.000 0.952 98 R CB -0.840 29.449 30.300 -0.019 0.000 0.850 98 R HN -0.036 nan 8.270 nan 0.000 0.433 99 V N 0.763 120.374 119.914 -0.505 0.000 2.282 99 V HA -0.254 3.869 4.120 0.004 0.000 0.249 99 V C 2.258 178.125 176.094 -0.378 0.000 1.057 99 V CA 1.972 63.687 62.300 -0.975 0.000 1.032 99 V CB -0.667 30.413 31.823 -1.239 0.000 0.645 99 V HN 0.478 nan 8.190 nan 0.000 0.447 100 V N -1.832 118.023 119.914 -0.098 0.000 3.380 100 V HA -0.004 4.118 4.120 0.004 0.000 0.268 100 V C 2.151 178.264 176.094 0.031 0.000 1.168 100 V CA 1.268 63.578 62.300 0.017 0.000 1.156 100 V CB -1.026 30.901 31.823 0.173 0.000 0.785 100 V HN 0.385 nan 8.190 nan 0.000 0.487 101 R N 0.279 120.812 120.500 0.055 0.000 2.280 101 R HA 0.056 4.399 4.340 0.004 0.000 0.207 101 R C 0.263 176.580 176.300 0.027 0.000 1.043 101 R CA 0.465 56.596 56.100 0.051 0.000 1.006 101 R CB -0.057 30.296 30.300 0.088 0.000 0.885 101 R HN 0.549 nan 8.270 nan 0.000 0.467 102 D N -0.127 120.290 120.400 0.029 0.000 2.344 102 D HA 0.038 4.680 4.640 0.004 0.000 0.244 102 D C -1.311 174.982 176.300 -0.012 0.000 1.134 102 D CA -1.905 52.115 54.000 0.033 0.000 0.930 102 D CB 0.831 41.682 40.800 0.085 0.000 1.175 102 D HN -0.106 nan 8.370 nan 0.000 0.437 103 P HA -0.215 nan 4.420 nan 0.000 0.217 103 P C 0.933 178.204 177.300 -0.047 0.000 1.148 103 P CA 1.335 64.416 63.100 -0.032 0.000 0.834 103 P CB 0.387 32.072 31.700 -0.025 0.000 0.783 104 Q N -0.729 119.039 119.800 -0.053 0.000 2.167 104 Q HA 0.019 4.361 4.340 0.004 0.000 0.202 104 Q C 1.517 177.455 176.000 -0.104 0.000 0.970 104 Q CA 0.965 56.728 55.803 -0.067 0.000 0.855 104 Q CB -0.447 28.248 28.738 -0.072 0.000 0.911 104 Q HN 0.300 nan 8.270 nan 0.000 0.438 105 G N 1.110 109.842 108.800 -0.113 0.000 2.550 105 G HA2 -0.374 3.588 3.960 0.004 0.000 0.277 105 G HA3 -0.374 3.588 3.960 0.004 0.000 0.277 105 G C 0.478 175.259 174.900 -0.198 0.000 1.190 105 G CA 0.153 45.161 45.100 -0.153 0.000 0.971 105 G HN 0.370 nan 8.290 nan 0.000 0.559 106 I N 1.636 121.983 120.570 -0.371 0.000 2.756 106 I HA 0.060 4.232 4.170 0.004 0.000 0.262 106 I C 2.596 178.526 176.117 -0.311 0.000 1.225 106 I CA 1.692 62.687 61.300 -0.508 0.000 1.472 106 I CB -0.195 37.062 38.000 -1.239 0.000 1.094 106 I HN 0.480 nan 8.210 nan 0.000 0.454 107 R N 0.324 120.682 120.500 -0.235 0.000 2.285 107 R HA -0.017 4.325 4.340 0.004 0.000 0.213 107 R C 2.233 178.576 176.300 0.072 0.000 1.068 107 R CA 0.797 56.921 56.100 0.039 0.000 1.004 107 R CB -0.417 29.911 30.300 0.046 0.000 0.873 107 R HN 0.454 nan 8.270 nan 0.000 0.467 108 A N 0.624 123.420 122.820 -0.041 0.000 2.024 108 A HA -0.132 4.190 4.320 0.004 0.000 0.220 108 A C 0.364 177.872 177.584 -0.125 0.000 1.164 108 A CA 0.672 52.604 52.037 -0.176 0.000 0.643 108 A CB -0.165 18.564 19.000 -0.450 0.000 0.806 108 A HN 0.289 nan 8.150 nan 0.000 0.451 109 W N -0.886 120.442 121.300 0.047 0.000 2.316 109 W HA 0.511 5.173 4.660 0.004 0.000 0.308 109 W C 1.103 177.709 176.519 0.146 0.000 1.106 109 W CA -0.485 56.926 57.345 0.110 0.000 1.262 109 W CB 0.946 30.484 29.460 0.129 0.000 1.233 109 W HN 0.349 nan 8.180 nan 0.000 0.447 110 A N 3.464 126.469 122.820 0.309 0.000 1.940 110 A HA -0.121 4.201 4.320 0.004 0.000 0.219 110 A C 2.131 179.826 177.584 0.185 0.000 1.176 110 A CA 2.305 54.463 52.037 0.202 0.000 0.631 110 A CB -0.547 18.533 19.000 0.134 0.000 0.814 110 A HN 0.666 nan 8.150 nan 0.000 0.446 111 A N -1.628 121.326 122.820 0.222 0.000 1.940 111 A HA -0.194 4.128 4.320 0.004 0.000 0.219 111 A C 1.954 179.586 177.584 0.080 0.000 1.176 111 A CA 1.601 53.715 52.037 0.129 0.000 0.631 111 A CB -0.876 18.235 19.000 0.184 0.000 0.814 111 A HN 0.876 nan 8.150 nan 0.000 0.446 112 W N 0.611 121.939 121.300 0.046 0.000 2.358 112 W HA -0.181 4.482 4.660 0.004 0.000 0.303 112 W C 2.291 178.784 176.519 -0.043 0.000 1.208 112 W CA 1.994 59.328 57.345 -0.018 0.000 1.274 112 W CB -0.148 29.310 29.460 -0.004 0.000 1.138 112 W HN 0.258 nan 8.180 nan 0.000 0.515 113 R N 0.137 120.662 120.500 0.042 0.000 2.081 113 R HA -0.173 4.169 4.340 0.004 0.000 0.235 113 R C 1.993 178.132 176.300 -0.269 0.000 1.131 113 R CA 1.961 57.973 56.100 -0.146 0.000 0.960 113 R CB -0.696 29.640 30.300 0.060 0.000 0.856 113 R HN 0.188 nan 8.270 nan 0.000 0.436 114 N N 0.082 118.663 118.700 -0.198 0.000 2.171 114 N HA -0.092 4.651 4.740 0.004 0.000 0.184 114 N C 1.297 176.592 175.510 -0.359 0.000 1.021 114 N CA 1.146 54.057 53.050 -0.233 0.000 0.854 114 N CB 0.030 38.409 38.487 -0.180 0.000 0.994 114 N HN 0.188 nan 8.380 nan 0.000 0.426 115 R N -0.808 119.410 120.500 -0.470 0.000 2.335 115 R HA 0.344 4.687 4.340 0.004 0.000 0.210 115 R C 1.080 177.079 176.300 -0.502 0.000 0.892 115 R CA 0.131 55.838 56.100 -0.656 0.000 1.048 115 R CB -0.268 29.252 30.300 -1.299 0.000 1.067 115 R HN 0.257 nan 8.270 nan 0.000 0.524 116 c N 0.076 118.331 118.600 -0.576 0.000 2.683 116 c HA 0.187 4.760 4.570 0.004 0.000 0.491 116 c C 1.200 174.837 174.090 -0.755 0.000 1.342 116 c CA -0.420 55.552 56.329 -0.594 0.000 2.476 116 c CB 0.106 42.177 42.510 -0.732 0.000 3.150 116 c HN 0.413 nan 8.230 nan 0.000 0.551 117 Q N 2.129 121.195 119.800 -1.223 0.000 2.286 117 Q HA 0.005 4.347 4.340 0.004 0.000 0.290 117 Q C -0.060 175.687 176.000 -0.422 0.000 1.049 117 Q CA 0.998 56.192 55.803 -1.016 0.000 0.923 117 Q CB -0.138 27.980 28.738 -1.033 0.000 1.183 117 Q HN 0.662 nan 8.270 nan 0.000 0.383 118 N N 1.625 120.188 118.700 -0.227 0.000 2.741 118 N HA -0.220 4.523 4.740 0.004 0.000 0.251 118 N C -1.067 174.386 175.510 -0.095 0.000 1.112 118 N CA 0.746 53.728 53.050 -0.114 0.000 0.750 118 N CB -0.329 38.097 38.487 -0.102 0.000 1.119 118 N HN 0.576 nan 8.380 nan 0.000 0.561 119 R N 0.122 120.564 120.500 -0.097 0.000 2.902 119 R HA 0.304 4.647 4.340 0.004 0.000 0.258 119 R C -0.699 175.608 176.300 0.012 0.000 1.071 119 R CA -0.866 55.207 56.100 -0.046 0.000 1.024 119 R CB 0.735 31.005 30.300 -0.050 0.000 1.184 119 R HN -0.031 nan 8.270 nan 0.000 0.492 120 D N 1.832 122.250 120.400 0.030 0.000 2.374 120 D HA 0.054 4.696 4.640 0.004 0.000 0.240 120 D C 0.816 177.177 176.300 0.101 0.000 1.229 120 D CA -0.185 53.844 54.000 0.048 0.000 0.895 120 D CB 1.043 41.858 40.800 0.023 0.000 1.046 120 D HN 0.382 nan 8.370 nan 0.000 0.498 121 V N 1.979 121.988 119.914 0.158 0.000 3.647 121 V HA 0.181 4.303 4.120 0.004 0.000 0.279 121 V C 1.954 178.221 176.094 0.289 0.000 1.314 121 V CA 0.006 62.503 62.300 0.327 0.000 1.125 121 V CB -0.471 31.545 31.823 0.323 0.000 0.907 121 V HN 0.303 nan 8.190 nan 0.000 0.434 122 R N 1.832 122.416 120.500 0.140 0.000 2.139 122 R HA -0.226 4.117 4.340 0.004 0.000 0.243 122 R C 2.439 178.775 176.300 0.061 0.000 1.145 122 R CA 2.123 58.282 56.100 0.099 0.000 0.976 122 R CB -0.412 29.922 30.300 0.056 0.000 0.866 122 R HN 0.892 nan 8.270 nan 0.000 0.449 123 Q N -0.257 119.525 119.800 -0.030 0.000 2.181 123 Q HA -0.219 4.123 4.340 0.004 0.000 0.205 123 Q C 1.117 177.030 176.000 -0.145 0.000 0.980 123 Q CA 1.704 57.420 55.803 -0.144 0.000 0.862 123 Q CB -0.478 28.087 28.738 -0.288 0.000 0.905 123 Q HN 0.433 nan 8.270 nan 0.000 0.429 124 Y N 1.019 121.370 120.300 0.085 0.000 2.421 124 Y HA -0.057 4.495 4.550 0.003 0.000 0.292 124 Y C 2.123 178.063 175.900 0.067 0.000 1.136 124 Y CA 1.097 59.256 58.100 0.098 0.000 1.255 124 Y CB 0.338 38.881 38.460 0.138 0.000 0.991 124 Y HN 0.257 nan 8.280 nan 0.000 0.552 125 V N -4.072 115.947 119.914 0.175 0.000 3.432 125 V HA 0.231 4.353 4.120 0.004 0.000 0.298 125 V C 0.280 176.412 176.094 0.063 0.000 1.464 125 V CA -0.419 61.946 62.300 0.109 0.000 1.046 125 V CB -0.070 31.820 31.823 0.112 0.000 0.887 125 V HN -0.087 nan 8.190 nan 0.000 0.441 126 Q N 1.954 121.782 119.800 0.047 0.000 2.311 126 Q HA 0.407 4.749 4.340 0.004 0.000 0.272 126 Q C 1.433 177.444 176.000 0.019 0.000 1.012 126 Q CA 1.336 57.155 55.803 0.026 0.000 0.891 126 Q CB 0.647 29.392 28.738 0.011 0.000 1.201 126 Q HN 0.997 nan 8.270 nan 0.000 0.391 127 G N 1.792 110.603 108.800 0.017 0.000 2.184 127 G HA2 -0.325 3.637 3.960 0.004 0.000 0.264 127 G HA3 -0.325 3.637 3.960 0.004 0.000 0.264 127 G C 0.767 175.674 174.900 0.012 0.000 0.975 127 G CA 0.264 45.371 45.100 0.012 0.000 0.642 127 G HN 0.663 nan 8.290 nan 0.000 0.536 128 c N 0.504 119.114 118.600 0.016 0.000 2.618 128 c HA 0.528 5.100 4.570 0.004 0.000 0.264 128 c C 2.348 176.445 174.090 0.012 0.000 1.334 128 c CA 0.672 57.009 56.329 0.013 0.000 1.731 128 c CB -0.958 41.560 42.510 0.013 0.000 1.852 128 c HN 2.078 nan 8.230 nan 0.000 0.566 129 G N 1.122 109.930 108.800 0.015 0.000 2.160 129 G HA2 -0.162 3.800 3.960 0.004 0.000 0.244 129 G HA3 -0.162 3.800 3.960 0.004 0.000 0.244 129 G C 0.030 174.940 174.900 0.016 0.000 1.022 129 G CA 0.595 45.703 45.100 0.014 0.000 0.741 129 G HN 0.889 nan 8.290 nan 0.000 0.508 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.122 4.120 0.004 0.000 0.244 130 V CA 0.000 62.315 62.300 0.024 0.000 1.235 130 V CB 0.000 31.838 31.823 0.026 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556