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 1ye2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVFPWTQR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 H N 3.969 123.018 119.070 -0.036 0.000 3.216 2 H HA 0.345 4.900 4.556 -0.002 0.000 0.263 2 H C -1.622 173.680 175.328 -0.043 0.000 1.601 2 H CA -0.119 55.908 56.048 -0.035 0.000 1.509 2 H CB 0.369 30.115 29.762 -0.027 0.000 1.759 2 H HN 0.466 nan 8.280 nan 0.000 0.533 3 L N 4.919 125.977 121.223 -0.274 0.000 2.272 3 L HA 0.123 4.461 4.340 -0.002 0.000 0.289 3 L C 0.758 177.418 176.870 -0.350 0.000 1.032 3 L CA -0.308 54.346 54.840 -0.311 0.000 0.810 3 L CB 1.645 43.588 42.059 -0.193 0.000 1.205 3 L HN 0.597 nan 8.230 nan 0.000 0.422 4 T N 1.150 115.466 114.554 -0.396 0.000 2.849 4 T HA 0.354 4.703 4.350 -0.002 0.000 0.284 4 T C -1.879 172.728 174.700 -0.156 0.000 1.004 4 T CA -1.607 60.341 62.100 -0.254 0.000 1.021 4 T CB 0.996 69.739 68.868 -0.209 0.000 1.013 4 T HN 0.347 nan 8.240 nan 0.000 0.527 5 P HA -0.178 nan 4.420 nan 0.000 0.215 5 P C 1.736 178.989 177.300 -0.079 0.000 1.157 5 P CA 1.272 64.323 63.100 -0.081 0.000 0.874 5 P CB 0.005 31.671 31.700 -0.056 0.000 0.790 6 E N 0.336 120.493 120.200 -0.072 0.000 2.150 6 E HA -0.201 4.147 4.350 -0.002 0.000 0.193 6 E C 1.734 178.287 176.600 -0.079 0.000 0.985 6 E CA 1.215 57.578 56.400 -0.062 0.000 0.814 6 E CB -0.943 28.729 29.700 -0.047 0.000 0.752 6 E HN 0.389 nan 8.360 nan 0.000 0.466 7 E N 1.352 121.488 120.200 -0.108 0.000 2.047 7 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 7 E C 2.144 178.658 176.600 -0.143 0.000 0.987 7 E CA 1.313 57.635 56.400 -0.130 0.000 0.799 7 E CB -0.088 29.513 29.700 -0.165 0.000 0.752 7 E HN 0.188 nan 8.360 nan 0.000 0.449 8 K N 0.926 121.242 120.400 -0.140 0.000 2.103 8 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 8 K C 2.302 178.840 176.600 -0.104 0.000 1.048 8 K CA 1.684 57.888 56.287 -0.138 0.000 0.930 8 K CB -0.118 32.307 32.500 -0.125 0.000 0.716 8 K HN 0.075 nan 8.250 nan 0.000 0.444 9 S N -0.061 115.593 115.700 -0.076 0.000 2.387 9 S HA -0.063 4.406 4.470 -0.002 0.000 0.226 9 S C 2.162 176.745 174.600 -0.029 0.000 1.026 9 S CA 0.868 59.041 58.200 -0.045 0.000 0.972 9 S CB -0.311 62.868 63.200 -0.035 0.000 0.814 9 S HN 0.394 nan 8.310 nan 0.000 0.477 10 A N 1.276 124.071 122.820 -0.042 0.000 1.902 10 A HA 0.073 4.392 4.320 -0.002 0.000 0.217 10 A C 2.436 180.029 177.584 0.015 0.000 1.181 10 A CA 1.676 53.704 52.037 -0.016 0.000 0.623 10 A CB -1.173 17.807 19.000 -0.034 0.000 0.818 10 A HN 0.478 nan 8.150 nan 0.000 0.443 11 V N -0.387 119.472 119.914 -0.092 0.000 2.295 11 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 11 V C 2.776 178.913 176.094 0.072 0.000 1.049 11 V CA 2.541 64.725 62.300 -0.193 0.000 1.024 11 V CB -1.072 30.470 31.823 -0.469 0.000 0.648 11 V HN 0.613 nan 8.190 nan 0.000 0.447 12 T N 0.081 114.652 114.554 0.028 0.000 2.821 12 T HA -0.088 4.260 4.350 -0.002 0.000 0.267 12 T C 2.038 176.831 174.700 0.154 0.000 1.046 12 T CA 1.343 63.507 62.100 0.106 0.000 1.139 12 T CB -0.392 68.492 68.868 0.027 0.000 0.871 12 T HN 0.556 nan 8.240 nan 0.000 0.454 13 A N 1.506 124.382 122.820 0.095 0.000 1.859 13 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 13 A C 2.242 179.882 177.584 0.094 0.000 1.198 13 A CA 1.573 53.655 52.037 0.076 0.000 0.629 13 A CB -0.997 18.027 19.000 0.040 0.000 0.830 13 A HN 0.412 nan 8.150 nan 0.000 0.446 14 L N -1.437 119.856 121.223 0.117 0.000 2.093 14 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 14 L C 2.278 179.218 176.870 0.117 0.000 1.085 14 L CA 1.586 56.437 54.840 0.019 0.000 0.755 14 L CB -0.423 41.649 42.059 0.021 0.000 0.904 14 L HN 0.696 nan 8.230 nan 0.000 0.435 15 W N 0.134 121.516 121.300 0.137 0.000 2.392 15 W HA -0.105 4.553 4.660 -0.003 0.000 0.279 15 W C 1.821 178.424 176.519 0.139 0.000 1.225 15 W CA 1.085 58.542 57.345 0.186 0.000 1.233 15 W CB -0.212 29.383 29.460 0.225 0.000 1.122 15 W HN 0.378 nan 8.180 nan 0.000 0.561 16 G N 0.513 109.414 108.800 0.169 0.000 2.559 16 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.216 16 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.216 16 G C 1.444 176.356 174.900 0.020 0.000 1.126 16 G CA 0.429 45.577 45.100 0.080 0.000 0.778 16 G HN 0.230 nan 8.290 nan 0.000 0.543 17 K N -0.310 120.107 120.400 0.029 0.000 2.374 17 K HA 0.226 4.544 4.320 -0.002 0.000 0.196 17 K C 0.125 176.789 176.600 0.107 0.000 1.023 17 K CA -0.297 56.056 56.287 0.111 0.000 1.103 17 K CB 0.965 33.619 32.500 0.256 0.000 0.848 17 K HN 0.108 nan 8.250 nan 0.000 0.528 18 V N 2.712 122.567 119.914 -0.099 0.000 2.583 18 V HA 0.013 4.132 4.120 -0.002 0.000 0.287 18 V C 0.184 176.143 176.094 -0.224 0.000 1.051 18 V CA -0.731 61.430 62.300 -0.230 0.000 1.010 18 V CB 1.072 32.435 31.823 -0.767 0.000 0.988 18 V HN 0.226 nan 8.190 nan 0.000 0.478 19 N N 4.315 122.927 118.700 -0.147 0.000 2.602 19 N HA 0.046 4.785 4.740 -0.002 0.000 0.238 19 N C 0.887 176.330 175.510 -0.112 0.000 1.084 19 N CA 0.137 53.127 53.050 -0.100 0.000 0.952 19 N CB 1.262 39.712 38.487 -0.061 0.000 1.244 19 N HN 0.569 nan 8.380 nan 0.000 0.512 20 V N 1.848 121.694 119.914 -0.113 0.000 2.392 20 V HA -0.201 3.918 4.120 -0.002 0.000 0.249 20 V C 1.316 177.403 176.094 -0.011 0.000 1.059 20 V CA 1.792 64.055 62.300 -0.061 0.000 1.051 20 V CB -0.350 31.511 31.823 0.064 0.000 0.658 20 V HN 0.357 nan 8.190 nan 0.000 0.455 21 D N 0.518 120.915 120.400 -0.005 0.000 2.182 21 D HA -0.234 4.405 4.640 -0.002 0.000 0.193 21 D C 2.135 178.430 176.300 -0.009 0.000 0.999 21 D CA 2.318 56.319 54.000 0.001 0.000 0.850 21 D CB -0.581 40.218 40.800 -0.001 0.000 0.994 21 D HN 0.714 nan 8.370 nan 0.000 0.450 22 E N -0.111 120.080 120.200 -0.014 0.000 2.086 22 E HA -0.187 4.162 4.350 -0.002 0.000 0.200 22 E C 2.172 178.762 176.600 -0.016 0.000 1.012 22 E CA 1.111 57.511 56.400 -0.001 0.000 0.812 22 E CB -0.003 29.711 29.700 0.022 0.000 0.743 22 E HN 0.012 nan 8.360 nan 0.000 0.453 23 V N 0.095 119.968 119.914 -0.067 0.000 2.427 23 V HA -0.198 3.920 4.120 -0.002 0.000 0.248 23 V C 2.251 178.287 176.094 -0.097 0.000 1.051 23 V CA 1.846 64.052 62.300 -0.157 0.000 1.048 23 V CB -0.786 30.893 31.823 -0.239 0.000 0.666 23 V HN 0.484 nan 8.190 nan 0.000 0.456 24 G N 0.103 108.878 108.800 -0.041 0.000 2.446 24 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.217 24 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.217 24 G C 1.636 176.528 174.900 -0.014 0.000 1.168 24 G CA 0.957 46.049 45.100 -0.013 0.000 0.771 24 G HN 0.577 nan 8.290 nan 0.000 0.551 25 G N 0.087 108.880 108.800 -0.011 0.000 2.418 25 G HA2 -0.131 3.827 3.960 -0.002 0.000 0.217 25 G HA3 -0.131 3.827 3.960 -0.002 0.000 0.217 25 G C 1.621 176.511 174.900 -0.017 0.000 1.158 25 G CA 1.013 46.109 45.100 -0.006 0.000 0.771 25 G HN 0.426 nan 8.290 nan 0.000 0.545 26 E N 0.439 120.623 120.200 -0.026 0.000 2.072 26 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 26 E C 2.936 179.506 176.600 -0.050 0.000 0.985 26 E CA 0.911 57.293 56.400 -0.030 0.000 0.801 26 E CB -0.129 29.560 29.700 -0.019 0.000 0.750 26 E HN 0.361 nan 8.360 nan 0.000 0.452 27 A N 1.039 123.821 122.820 -0.065 0.000 1.898 27 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 27 A C 2.144 179.709 177.584 -0.031 0.000 1.181 27 A CA 0.911 52.912 52.037 -0.060 0.000 0.620 27 A CB -0.519 18.434 19.000 -0.079 0.000 0.819 27 A HN 0.240 nan 8.150 nan 0.000 0.442 28 L N 0.174 121.384 121.223 -0.023 0.000 2.056 28 L HA 0.003 4.342 4.340 -0.002 0.000 0.207 28 L C 2.406 179.246 176.870 -0.051 0.000 1.078 28 L CA 2.270 57.096 54.840 -0.024 0.000 0.749 28 L CB -1.096 40.958 42.059 -0.008 0.000 0.901 28 L HN 0.307 nan 8.230 nan 0.000 0.433 29 G N -0.931 107.844 108.800 -0.043 0.000 2.421 29 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.216 29 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.216 29 G C 1.795 176.664 174.900 -0.051 0.000 1.171 29 G CA 0.741 45.814 45.100 -0.045 0.000 0.775 29 G HN 0.360 nan 8.290 nan 0.000 0.543 30 R N -0.622 119.849 120.500 -0.050 0.000 2.096 30 R HA 0.002 4.341 4.340 -0.002 0.000 0.235 30 R C 2.517 178.786 176.300 -0.052 0.000 1.127 30 R CA 1.090 57.152 56.100 -0.064 0.000 0.968 30 R CB -0.462 29.798 30.300 -0.067 0.000 0.861 30 R HN 0.388 nan 8.270 nan 0.000 0.440 31 L N 1.158 122.379 121.223 -0.003 0.000 2.012 31 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 31 L C 1.903 178.778 176.870 0.008 0.000 1.073 31 L CA 1.733 56.615 54.840 0.069 0.000 0.748 31 L CB -0.299 41.799 42.059 0.064 0.000 0.891 31 L HN 0.133 nan 8.230 nan 0.000 0.431 32 L N -1.739 119.463 121.223 -0.034 0.000 2.201 32 L HA -0.142 4.197 4.340 -0.002 0.000 0.212 32 L C 2.246 179.069 176.870 -0.077 0.000 1.105 32 L CA 0.555 55.368 54.840 -0.046 0.000 0.775 32 L CB -0.533 41.497 42.059 -0.049 0.000 0.913 32 L HN 0.166 nan 8.230 nan 0.000 0.440 33 V N -1.315 118.541 119.914 -0.098 0.000 2.500 33 V HA -0.102 4.017 4.120 -0.002 0.000 0.243 33 V C 2.242 178.215 176.094 -0.202 0.000 1.039 33 V CA 0.822 63.052 62.300 -0.118 0.000 1.053 33 V CB 0.559 32.322 31.823 -0.100 0.000 0.695 33 V HN 0.130 nan 8.190 nan 0.000 0.463 34 V N -1.073 118.660 119.914 -0.300 0.000 2.488 34 V HA -0.015 4.104 4.120 -0.002 0.000 0.246 34 V C 0.867 176.437 176.094 -0.873 0.000 1.046 34 V CA 1.395 63.348 62.300 -0.578 0.000 1.053 34 V CB -0.431 30.944 31.823 -0.747 0.000 0.679 34 V HN 0.489 nan 8.190 nan 0.000 0.458 35 F N 0.247 119.949 119.950 -0.413 0.000 2.389 35 F HA 0.415 4.940 4.527 -0.003 0.000 0.327 35 F C -1.714 173.567 175.800 -0.866 0.000 1.204 35 F CA -2.660 54.764 58.000 -0.960 0.000 1.209 35 F CB 0.395 38.796 39.000 -0.998 0.000 1.460 35 F HN 0.086 nan 8.300 nan 0.000 0.537 36 P HA -0.192 nan 4.420 nan 0.000 0.218 36 P C 1.494 178.801 177.300 0.012 0.000 1.146 36 P CA 1.439 64.479 63.100 -0.100 0.000 0.813 36 P CB -0.181 31.533 31.700 0.024 0.000 0.778 37 W N 0.309 121.670 121.300 0.102 0.000 2.421 37 W HA -0.100 4.559 4.660 -0.003 0.000 0.270 37 W C 1.480 178.043 176.519 0.073 0.000 1.233 37 W CA 1.423 58.804 57.345 0.060 0.000 1.226 37 W CB -2.543 26.946 29.460 0.048 0.000 1.121 37 W HN -0.043 nan 8.180 nan 0.000 0.579 38 T N -1.556 112.965 114.554 -0.055 0.000 3.098 38 T HA -0.124 4.224 4.350 -0.002 0.000 0.266 38 T C 1.443 176.309 174.700 0.278 0.000 1.145 38 T CA 1.300 63.502 62.100 0.170 0.000 1.092 38 T CB -0.457 68.485 68.868 0.124 0.000 0.908 38 T HN 0.485 nan 8.240 nan 0.000 0.526 39 Q N 0.962 120.856 119.800 0.157 0.000 2.369 39 Q HA -0.020 4.319 4.340 -0.002 0.000 0.206 39 Q C 2.484 178.524 176.000 0.067 0.000 0.963 39 Q CA 0.745 56.656 55.803 0.180 0.000 0.894 39 Q CB -0.219 28.578 28.738 0.097 0.000 0.965 39 Q HN 0.769 nan 8.270 nan 0.000 0.475 40 R N -0.150 120.287 120.500 -0.105 0.000 2.249 40 R HA -0.141 4.198 4.340 -0.002 0.000 0.230 40 R C 0.891 176.883 176.300 -0.513 0.000 1.121 40 R CA 1.383 57.284 56.100 -0.331 0.000 0.997 40 R CB -0.367 29.646 30.300 -0.479 0.000 0.867 40 R HN 0.208 nan 8.270 nan 0.000 0.465 41 F N -0.558 119.241 119.950 -0.252 0.000 2.776 41 F HA 0.262 4.789 4.527 0.000 0.000 0.300 41 F C 0.443 175.673 175.800 -0.950 0.000 1.116 41 F CA -0.068 57.554 58.000 -0.630 0.000 1.375 41 F CB 0.450 38.898 39.000 -0.920 0.000 1.109 41 F HN -0.113 nan 8.300 nan 0.000 0.585 42 F N 0.036 119.881 119.950 -0.175 0.000 2.835 42 F HA 0.173 4.698 4.527 -0.003 0.000 0.342 42 F C 1.634 177.278 175.800 -0.260 0.000 1.202 42 F CA -0.643 57.069 58.000 -0.481 0.000 1.240 42 F CB -0.398 38.204 39.000 -0.663 0.000 1.005 42 F HN 0.002 nan 8.300 nan 0.000 0.507 43 E N -0.198 119.982 120.200 -0.032 0.000 2.268 43 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 43 E C 1.756 178.411 176.600 0.092 0.000 0.995 43 E CA 1.513 57.933 56.400 0.033 0.000 0.836 43 E CB -0.257 29.443 29.700 -0.000 0.000 0.763 43 E HN 0.388 nan 8.360 nan 0.000 0.491 44 S N -0.037 115.727 115.700 0.106 0.000 2.607 44 S HA 0.021 4.489 4.470 -0.002 0.000 0.224 44 S C 1.397 176.228 174.600 0.384 0.000 0.969 44 S CA -0.043 58.274 58.200 0.196 0.000 0.927 44 S CB -0.722 62.586 63.200 0.180 0.000 0.772 44 S HN 0.368 nan 8.310 nan 0.000 0.533 45 F N 2.117 122.123 119.950 0.094 0.000 2.797 45 F HA 0.293 4.819 4.527 -0.002 0.000 0.302 45 F C 1.997 177.828 175.800 0.052 0.000 1.130 45 F CA -0.127 57.920 58.000 0.079 0.000 1.387 45 F CB -0.024 39.032 39.000 0.094 0.000 1.107 45 F HN 0.561 nan 8.300 nan 0.000 0.577 46 G N 0.839 109.771 108.800 0.220 0.000 2.520 46 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.248 46 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.248 46 G C -0.841 174.123 174.900 0.108 0.000 1.161 46 G CA -0.222 44.953 45.100 0.126 0.000 0.946 46 G HN 0.204 nan 8.290 nan 0.000 0.565 47 D N 1.327 121.773 120.400 0.076 0.000 2.339 47 D HA 0.498 5.137 4.640 -0.002 0.000 0.256 47 D C 1.020 177.357 176.300 0.062 0.000 1.214 47 D CA 0.048 54.082 54.000 0.058 0.000 0.877 47 D CB 0.254 41.076 40.800 0.037 0.000 1.111 47 D HN 0.478 nan 8.370 nan 0.000 0.478 48 L N 3.078 124.336 121.223 0.058 0.000 3.366 48 L HA 0.094 4.433 4.340 -0.002 0.000 0.304 48 L C 1.665 178.554 176.870 0.032 0.000 1.292 48 L CA -0.187 54.683 54.840 0.050 0.000 1.012 48 L CB 0.299 42.398 42.059 0.067 0.000 1.414 48 L HN 0.342 nan 8.230 nan 0.000 0.603 49 S N -1.578 114.138 115.700 0.026 0.000 2.428 49 S HA -0.001 4.468 4.470 -0.002 0.000 0.230 49 S C 1.014 175.620 174.600 0.009 0.000 1.014 49 S CA 0.739 58.950 58.200 0.018 0.000 0.957 49 S CB -0.295 62.915 63.200 0.017 0.000 0.784 49 S HN 0.491 nan 8.310 nan 0.000 0.499 50 T N -3.108 111.449 114.554 0.005 0.000 2.883 50 T HA 0.588 4.936 4.350 -0.002 0.000 0.296 50 T C -2.752 171.942 174.700 -0.010 0.000 1.117 50 T CA -1.803 60.295 62.100 -0.004 0.000 1.006 50 T CB 1.462 70.327 68.868 -0.004 0.000 1.191 50 T HN -0.235 nan 8.240 nan 0.000 0.508 51 P HA -0.079 nan 4.420 nan 0.000 0.215 51 P C 0.946 178.234 177.300 -0.020 0.000 1.157 51 P CA 1.203 64.287 63.100 -0.027 0.000 0.874 51 P CB -0.035 31.643 31.700 -0.036 0.000 0.790 52 D N -0.810 119.581 120.400 -0.016 0.000 2.149 52 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 52 D C 2.001 178.297 176.300 -0.007 0.000 0.990 52 D CA 1.597 55.590 54.000 -0.012 0.000 0.839 52 D CB -0.874 39.920 40.800 -0.010 0.000 0.948 52 D HN 0.077 nan 8.370 nan 0.000 0.460 53 A N 0.519 123.338 122.820 -0.002 0.000 1.933 53 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 53 A C 2.517 180.107 177.584 0.010 0.000 1.175 53 A CA 1.247 53.287 52.037 0.006 0.000 0.628 53 A CB -0.629 18.379 19.000 0.012 0.000 0.814 53 A HN 0.155 nan 8.150 nan 0.000 0.444 54 V N -0.096 119.822 119.914 0.005 0.000 2.255 54 V HA -0.230 3.889 4.120 -0.002 0.000 0.243 54 V C 2.654 178.747 176.094 -0.003 0.000 1.038 54 V CA 1.887 64.191 62.300 0.006 0.000 1.008 54 V CB -0.647 31.171 31.823 -0.008 0.000 0.645 54 V HN 0.489 nan 8.190 nan 0.000 0.449 55 M N 0.673 120.266 119.600 -0.012 0.000 2.159 55 M HA -0.059 4.420 4.480 -0.002 0.000 0.263 55 M C 2.061 178.355 176.300 -0.011 0.000 1.063 55 M CA 2.006 57.297 55.300 -0.015 0.000 1.110 55 M CB -1.621 30.968 32.600 -0.018 0.000 1.374 55 M HN 0.453 nan 8.290 nan 0.000 0.411 56 G N -0.184 108.610 108.800 -0.009 0.000 3.088 56 G HA2 -0.062 3.896 3.960 -0.002 0.000 0.217 56 G HA3 -0.062 3.896 3.960 -0.002 0.000 0.217 56 G C 0.580 175.472 174.900 -0.013 0.000 1.159 56 G CA -0.296 44.797 45.100 -0.011 0.000 0.760 56 G HN 0.388 nan 8.290 nan 0.000 0.550 57 N N 1.449 120.144 118.700 -0.009 0.000 2.434 57 N HA 0.071 4.810 4.740 -0.002 0.000 0.268 57 N C -1.476 174.009 175.510 -0.043 0.000 1.256 57 N CA -1.239 51.803 53.050 -0.014 0.000 0.914 57 N CB 1.894 40.389 38.487 0.014 0.000 1.088 57 N HN -0.073 nan 8.380 nan 0.000 0.478 58 P HA -0.086 nan 4.420 nan 0.000 0.220 58 P C 0.700 177.924 177.300 -0.127 0.000 1.148 58 P CA 1.398 64.455 63.100 -0.071 0.000 0.803 58 P CB 0.370 32.033 31.700 -0.062 0.000 0.782 59 K N -0.837 119.431 120.400 -0.220 0.000 2.167 59 K HA -0.003 4.316 4.320 -0.002 0.000 0.203 59 K C 1.924 178.250 176.600 -0.457 0.000 1.052 59 K CA 0.754 56.755 56.287 -0.478 0.000 0.956 59 K CB -0.568 31.433 32.500 -0.832 0.000 0.735 59 K HN -0.023 nan 8.250 nan 0.000 0.451 60 V N 2.079 121.883 119.914 -0.185 0.000 2.295 60 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 60 V C 2.039 178.147 176.094 0.024 0.000 1.049 60 V CA 1.756 64.075 62.300 0.031 0.000 1.024 60 V CB -0.354 31.496 31.823 0.046 0.000 0.648 60 V HN 0.278 nan 8.190 nan 0.000 0.447 61 K N 0.152 120.541 120.400 -0.018 0.000 2.057 61 K HA -0.139 4.179 4.320 -0.002 0.000 0.207 61 K C 2.283 178.885 176.600 0.003 0.000 1.049 61 K CA 1.537 57.821 56.287 -0.007 0.000 0.931 61 K CB -0.410 32.079 32.500 -0.018 0.000 0.714 61 K HN 0.482 nan 8.250 nan 0.000 0.440 62 A N 0.631 123.442 122.820 -0.016 0.000 1.930 62 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 62 A C 1.902 179.519 177.584 0.055 0.000 1.175 62 A CA 1.567 53.605 52.037 0.001 0.000 0.627 62 A CB -0.654 18.328 19.000 -0.029 0.000 0.815 62 A HN 0.325 nan 8.150 nan 0.000 0.443 63 H N -0.288 118.785 119.070 0.005 0.000 2.353 63 H HA -0.015 4.540 4.556 -0.002 0.000 0.300 63 H C 2.210 177.609 175.328 0.119 0.000 1.090 63 H CA 1.738 57.862 56.048 0.128 0.000 1.327 63 H CB -0.482 29.475 29.762 0.324 0.000 1.383 63 H HN 0.366 nan 8.280 nan 0.000 0.508 64 G N 0.352 109.207 108.800 0.092 0.000 2.469 64 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.220 64 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.220 64 G C 1.692 176.596 174.900 0.008 0.000 1.136 64 G CA 0.980 46.101 45.100 0.035 0.000 0.759 64 G HN 0.460 nan 8.290 nan 0.000 0.562 65 K N 0.409 120.814 120.400 0.009 0.000 2.097 65 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 65 K C 2.410 179.024 176.600 0.024 0.000 1.049 65 K CA 1.389 57.689 56.287 0.022 0.000 0.933 65 K CB -0.193 32.319 32.500 0.020 0.000 0.717 65 K HN 0.250 nan 8.250 nan 0.000 0.442 66 K N 0.250 120.631 120.400 -0.031 0.000 2.002 66 K HA -0.114 4.205 4.320 -0.002 0.000 0.209 66 K C 1.983 178.575 176.600 -0.013 0.000 1.048 66 K CA 1.561 57.820 56.287 -0.046 0.000 0.930 66 K CB -0.064 32.333 32.500 -0.172 0.000 0.714 66 K HN -0.001 nan 8.250 nan 0.000 0.438 67 V N 1.916 121.791 119.914 -0.066 0.000 2.282 67 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 67 V C 2.322 178.504 176.094 0.146 0.000 1.057 67 V CA 1.579 63.907 62.300 0.046 0.000 1.032 67 V CB -0.358 31.490 31.823 0.042 0.000 0.645 67 V HN 0.400 nan 8.190 nan 0.000 0.447 68 L N 0.116 121.421 121.223 0.137 0.000 2.217 68 L HA -0.025 4.314 4.340 -0.002 0.000 0.211 68 L C 2.508 179.571 176.870 0.322 0.000 1.107 68 L CA 1.729 56.713 54.840 0.240 0.000 0.783 68 L CB -1.291 40.882 42.059 0.191 0.000 0.919 68 L HN 0.503 nan 8.230 nan 0.000 0.442 69 G N -0.435 108.494 108.800 0.215 0.000 2.418 69 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 69 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 69 G C 1.728 176.751 174.900 0.205 0.000 1.158 69 G CA 0.793 46.011 45.100 0.197 0.000 0.771 69 G HN 0.472 nan 8.290 nan 0.000 0.545 70 A N 0.213 123.159 122.820 0.210 0.000 1.930 70 A HA 0.107 4.425 4.320 -0.002 0.000 0.217 70 A C 2.160 179.941 177.584 0.329 0.000 1.175 70 A CA 1.423 53.598 52.037 0.229 0.000 0.627 70 A CB -0.521 18.648 19.000 0.282 0.000 0.815 70 A HN 0.372 nan 8.150 nan 0.000 0.443 71 F N 1.476 121.552 119.950 0.211 0.000 2.102 71 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 71 F C 2.593 178.410 175.800 0.029 0.000 1.105 71 F CA 1.976 60.075 58.000 0.164 0.000 1.239 71 F CB -0.196 38.854 39.000 0.084 0.000 0.991 71 F HN 0.219 nan 8.300 nan 0.000 0.474 72 S N 0.217 116.079 115.700 0.270 0.000 2.370 72 S HA -0.232 4.237 4.470 -0.002 0.000 0.226 72 S C 1.449 176.046 174.600 -0.004 0.000 1.033 72 S CA 1.636 59.916 58.200 0.133 0.000 1.011 72 S CB -0.564 62.897 63.200 0.436 0.000 0.852 72 S HN 0.454 nan 8.310 nan 0.000 0.457 73 D N 1.221 121.644 120.400 0.038 0.000 2.178 73 D HA 0.015 4.653 4.640 -0.002 0.000 0.202 73 D C 2.140 178.401 176.300 -0.065 0.000 0.974 73 D CA 1.109 55.110 54.000 0.001 0.000 0.841 73 D CB -0.825 39.959 40.800 -0.027 0.000 0.953 73 D HN 0.448 nan 8.370 nan 0.000 0.478 74 G N 0.681 109.380 108.800 -0.169 0.000 2.418 74 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 74 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 74 G C 1.565 176.337 174.900 -0.214 0.000 1.158 74 G CA 0.197 45.181 45.100 -0.194 0.000 0.771 74 G HN 0.266 nan 8.290 nan 0.000 0.545 75 L N 0.586 121.598 121.223 -0.352 0.000 2.353 75 L HA -0.007 4.332 4.340 -0.002 0.000 0.220 75 L C 3.008 179.732 176.870 -0.243 0.000 1.133 75 L CA 0.746 55.359 54.840 -0.378 0.000 0.798 75 L CB -0.234 41.491 42.059 -0.557 0.000 0.922 75 L HN 0.340 nan 8.230 nan 0.000 0.445 76 A N -1.599 121.103 122.820 -0.197 0.000 2.251 76 A HA -0.010 4.308 4.320 -0.002 0.000 0.209 76 A C 0.404 177.668 177.584 -0.533 0.000 1.187 76 A CA 0.316 52.177 52.037 -0.292 0.000 0.823 76 A CB -0.424 18.420 19.000 -0.260 0.000 0.846 76 A HN 0.494 nan 8.150 nan 0.000 0.486 77 H N -1.205 117.772 119.070 -0.156 0.000 2.716 77 H HA 0.270 4.825 4.556 -0.002 0.000 0.230 77 H C 0.546 175.790 175.328 -0.140 0.000 1.401 77 H CA -0.563 55.400 56.048 -0.141 0.000 1.168 77 H CB 0.483 30.149 29.762 -0.161 0.000 1.935 77 H HN 0.129 nan 8.280 nan 0.000 0.538 78 L N 0.454 121.627 121.223 -0.083 0.000 2.265 78 L HA -0.101 4.238 4.340 -0.002 0.000 0.215 78 L C 0.989 177.817 176.870 -0.069 0.000 1.117 78 L CA 1.535 56.316 54.840 -0.099 0.000 0.782 78 L CB -0.244 41.731 42.059 -0.140 0.000 0.914 78 L HN 0.467 nan 8.230 nan 0.000 0.441 79 D N -1.403 118.967 120.400 -0.051 0.000 2.340 79 D HA -0.014 4.625 4.640 -0.002 0.000 0.220 79 D C 0.641 176.924 176.300 -0.029 0.000 1.039 79 D CA 0.382 54.357 54.000 -0.041 0.000 0.866 79 D CB 0.036 40.813 40.800 -0.039 0.000 0.913 79 D HN 0.188 nan 8.370 nan 0.000 0.523 80 N N 0.255 118.945 118.700 -0.017 0.000 2.651 80 N HA 0.112 4.851 4.740 -0.002 0.000 0.277 80 N C 0.677 176.158 175.510 -0.048 0.000 1.787 80 N CA -0.047 52.982 53.050 -0.034 0.000 0.818 80 N CB -0.011 38.457 38.487 -0.031 0.000 1.316 80 N HN -0.110 nan 8.380 nan 0.000 0.503 81 L N 0.201 121.410 121.223 -0.024 0.000 2.083 81 L HA -0.088 4.250 4.340 -0.002 0.000 0.209 81 L C 2.009 178.919 176.870 0.067 0.000 1.083 81 L CA 1.092 55.962 54.840 0.050 0.000 0.752 81 L CB -0.098 42.002 42.059 0.067 0.000 0.899 81 L HN 0.334 nan 8.230 nan 0.000 0.433 82 K N -0.075 120.294 120.400 -0.051 0.000 2.026 82 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 82 K C 2.140 178.715 176.600 -0.042 0.000 1.048 82 K CA 1.405 57.602 56.287 -0.150 0.000 0.929 82 K CB -0.508 31.739 32.500 -0.423 0.000 0.713 82 K HN 0.388 nan 8.250 nan 0.000 0.439 83 G N 0.691 109.454 108.800 -0.061 0.000 2.402 83 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 83 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 83 G C 1.502 176.344 174.900 -0.097 0.000 1.162 83 G CA 1.230 46.302 45.100 -0.047 0.000 0.777 83 G HN 0.204 nan 8.290 nan 0.000 0.539 84 T N 0.805 115.239 114.554 -0.200 0.000 2.665 84 T HA -0.112 4.237 4.350 -0.002 0.000 0.268 84 T C 1.783 176.232 174.700 -0.418 0.000 1.035 84 T CA 1.115 62.970 62.100 -0.408 0.000 1.151 84 T CB -0.320 68.191 68.868 -0.596 0.000 0.862 84 T HN 0.291 nan 8.240 nan 0.000 0.438 85 F N 0.510 120.425 119.950 -0.057 0.000 2.727 85 F HA 0.439 4.965 4.527 -0.002 0.000 0.302 85 F C 2.145 177.967 175.800 0.037 0.000 1.097 85 F CA -0.343 57.640 58.000 -0.028 0.000 1.330 85 F CB -0.215 38.748 39.000 -0.063 0.000 1.084 85 F HN 0.091 nan 8.300 nan 0.000 0.578 86 A N 0.632 123.564 122.820 0.187 0.000 1.873 86 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 86 A C 2.378 180.030 177.584 0.113 0.000 1.193 86 A CA 2.703 54.849 52.037 0.182 0.000 0.629 86 A CB -1.343 17.752 19.000 0.158 0.000 0.826 86 A HN 0.404 nan 8.150 nan 0.000 0.447 87 T N -2.315 112.285 114.554 0.077 0.000 2.821 87 T HA -0.067 4.282 4.350 -0.002 0.000 0.267 87 T C 1.669 176.430 174.700 0.102 0.000 1.046 87 T CA 1.355 63.492 62.100 0.062 0.000 1.139 87 T CB -0.343 68.544 68.868 0.032 0.000 0.871 87 T HN 0.083 nan 8.240 nan 0.000 0.454 88 L N 1.582 122.900 121.223 0.160 0.000 2.093 88 L HA 0.093 4.432 4.340 -0.002 0.000 0.208 88 L C 2.944 179.992 176.870 0.295 0.000 1.085 88 L CA 1.247 56.239 54.840 0.254 0.000 0.755 88 L CB -1.464 40.782 42.059 0.313 0.000 0.904 88 L HN 0.414 nan 8.230 nan 0.000 0.435 89 S N -0.688 115.135 115.700 0.204 0.000 2.348 89 S HA -0.220 4.249 4.470 -0.002 0.000 0.221 89 S C 1.898 176.568 174.600 0.117 0.000 1.033 89 S CA 1.553 59.874 58.200 0.201 0.000 1.010 89 S CB -0.097 63.217 63.200 0.191 0.000 0.891 89 S HN 0.515 nan 8.310 nan 0.000 0.442 90 E N 0.178 120.409 120.200 0.052 0.000 2.085 90 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 90 E C 2.091 178.668 176.600 -0.039 0.000 0.994 90 E CA 1.437 57.827 56.400 -0.017 0.000 0.801 90 E CB -0.308 29.390 29.700 -0.002 0.000 0.743 90 E HN 0.434 nan 8.360 nan 0.000 0.453 91 L N 0.448 121.679 121.223 0.014 0.000 2.017 91 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 91 L C 1.971 178.782 176.870 -0.098 0.000 1.073 91 L CA 2.020 56.835 54.840 -0.043 0.000 0.745 91 L CB -0.387 41.655 42.059 -0.028 0.000 0.894 91 L HN 0.097 nan 8.230 nan 0.000 0.432 92 H N -2.178 116.887 119.070 -0.009 0.000 2.423 92 H HA -0.147 4.408 4.556 -0.002 0.000 0.297 92 H C 2.320 177.591 175.328 -0.094 0.000 1.075 92 H CA 1.635 57.714 56.048 0.051 0.000 1.342 92 H CB -0.479 29.489 29.762 0.345 0.000 1.395 92 H HN 0.550 nan 8.280 nan 0.000 0.530 93 C N 0.363 119.481 119.300 -0.302 0.000 2.675 93 C HA -0.094 4.365 4.460 -0.002 0.000 0.285 93 C C 2.246 177.044 174.990 -0.320 0.000 1.282 93 C CA 1.109 59.706 59.018 -0.703 0.000 1.708 93 C CB -0.451 26.567 27.740 -1.203 0.000 2.134 93 C HN 0.541 nan 8.230 nan 0.000 0.494 94 D N 0.122 120.379 120.400 -0.237 0.000 2.183 94 D HA -0.030 4.609 4.640 -0.002 0.000 0.203 94 D C 2.117 178.275 176.300 -0.237 0.000 0.969 94 D CA 1.195 55.123 54.000 -0.120 0.000 0.842 94 D CB -0.233 40.560 40.800 -0.012 0.000 0.957 94 D HN 0.406 nan 8.370 nan 0.000 0.484 95 K N -0.533 119.673 120.400 -0.324 0.000 2.287 95 K HA 0.293 4.611 4.320 -0.002 0.000 0.199 95 K C 1.892 178.134 176.600 -0.597 0.000 1.061 95 K CA 0.183 56.244 56.287 -0.377 0.000 0.976 95 K CB 0.288 32.670 32.500 -0.197 0.000 0.898 95 K HN 0.037 nan 8.250 nan 0.000 0.492 96 L N -0.039 120.885 121.223 -0.498 0.000 2.513 96 L HA 0.124 4.463 4.340 -0.002 0.000 0.222 96 L C -0.416 176.337 176.870 -0.195 0.000 1.096 96 L CA -0.013 54.629 54.840 -0.331 0.000 0.857 96 L CB -0.230 41.668 42.059 -0.268 0.000 1.026 96 L HN 0.366 nan 8.230 nan 0.000 0.469 97 H N -0.671 118.415 119.070 0.027 0.000 2.756 97 H HA -0.098 4.456 4.556 -0.002 0.000 0.315 97 H C -0.475 174.957 175.328 0.173 0.000 1.210 97 H CA 0.136 56.236 56.048 0.086 0.000 1.150 97 H CB -2.176 27.637 29.762 0.085 0.000 1.463 97 H HN 0.040 nan 8.280 nan 0.000 0.427 98 V N 1.342 121.354 119.914 0.164 0.000 2.350 98 V HA 0.069 4.188 4.120 -0.002 0.000 0.276 98 V C 0.927 177.022 176.094 0.002 0.000 1.028 98 V CA -0.739 61.513 62.300 -0.080 0.000 0.860 98 V CB 1.911 33.535 31.823 -0.331 0.000 0.990 98 V HN 0.299 nan 8.190 nan 0.000 0.453 99 D N 7.674 128.069 120.400 -0.008 0.000 2.472 99 D HA 0.069 4.708 4.640 -0.002 0.000 0.248 99 D C -1.492 174.520 176.300 -0.481 0.000 1.174 99 D CA -1.564 52.363 54.000 -0.121 0.000 0.883 99 D CB 1.762 42.563 40.800 0.002 0.000 1.149 99 D HN 0.237 nan 8.370 nan 0.000 0.488 100 P HA -0.136 nan 4.420 nan 0.000 0.223 100 P C 0.961 177.942 177.300 -0.533 0.000 1.144 100 P CA 0.720 63.296 63.100 -0.874 0.000 0.783 100 P CB 0.293 31.657 31.700 -0.559 0.000 0.771 101 E N 0.641 120.649 120.200 -0.320 0.000 2.160 101 E HA -0.220 4.128 4.350 -0.002 0.000 0.195 101 E C 1.528 178.005 176.600 -0.205 0.000 0.991 101 E CA 1.639 57.930 56.400 -0.183 0.000 0.810 101 E CB -1.105 28.538 29.700 -0.096 0.000 0.742 101 E HN 0.260 nan 8.360 nan 0.000 0.466 102 N N -0.897 117.623 118.700 -0.299 0.000 2.137 102 N HA -0.168 4.571 4.740 -0.002 0.000 0.190 102 N C 1.220 176.623 175.510 -0.177 0.000 1.017 102 N CA 1.470 54.373 53.050 -0.245 0.000 0.859 102 N CB -0.265 38.053 38.487 -0.282 0.000 1.002 102 N HN 0.176 nan 8.380 nan 0.000 0.428 103 F N 0.948 120.837 119.950 -0.102 0.000 2.234 103 F HA 0.005 4.531 4.527 -0.001 0.000 0.299 103 F C 2.149 177.900 175.800 -0.083 0.000 1.087 103 F CA 0.705 58.640 58.000 -0.109 0.000 1.340 103 F CB -0.570 38.339 39.000 -0.153 0.000 1.031 103 F HN -0.030 nan 8.300 nan 0.000 0.500 104 R N 0.214 120.749 120.500 0.058 0.000 2.066 104 R HA -0.075 4.264 4.340 -0.002 0.000 0.232 104 R C 2.261 178.544 176.300 -0.028 0.000 1.131 104 R CA 1.154 57.264 56.100 0.016 0.000 0.955 104 R CB -0.739 29.551 30.300 -0.015 0.000 0.851 104 R HN 0.289 nan 8.270 nan 0.000 0.432 105 L N 0.501 121.658 121.223 -0.109 0.000 2.012 105 L HA -0.216 4.122 4.340 -0.002 0.000 0.210 105 L C 2.437 179.259 176.870 -0.081 0.000 1.073 105 L CA 0.880 55.585 54.840 -0.225 0.000 0.748 105 L CB -0.498 41.293 42.059 -0.447 0.000 0.891 105 L HN 0.191 nan 8.230 nan 0.000 0.431 106 L N 0.348 121.561 121.223 -0.017 0.000 2.042 106 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 106 L C 2.348 179.231 176.870 0.022 0.000 1.076 106 L CA 2.163 57.020 54.840 0.028 0.000 0.749 106 L CB -1.137 40.962 42.059 0.067 0.000 0.893 106 L HN 0.168 nan 8.230 nan 0.000 0.432 107 G N -0.860 107.964 108.800 0.039 0.000 2.446 107 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.217 107 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.217 107 G C 1.460 176.399 174.900 0.065 0.000 1.168 107 G CA 0.843 45.978 45.100 0.058 0.000 0.771 107 G HN 0.453 nan 8.290 nan 0.000 0.551 108 N N 0.317 119.054 118.700 0.062 0.000 2.188 108 N HA -0.085 4.654 4.740 -0.002 0.000 0.184 108 N C 2.318 177.875 175.510 0.080 0.000 1.018 108 N CA 0.993 54.093 53.050 0.082 0.000 0.858 108 N CB -0.462 38.073 38.487 0.081 0.000 0.989 108 N HN 0.193 nan 8.380 nan 0.000 0.426 109 V N 1.317 121.277 119.914 0.077 0.000 2.407 109 V HA -0.156 3.963 4.120 -0.002 0.000 0.248 109 V C 2.315 178.403 176.094 -0.010 0.000 1.055 109 V CA 0.897 63.232 62.300 0.059 0.000 1.049 109 V CB -0.475 31.396 31.823 0.081 0.000 0.662 109 V HN 0.195 nan 8.190 nan 0.000 0.455 110 L N -0.018 121.189 121.223 -0.027 0.000 2.083 110 L HA -0.102 4.237 4.340 -0.002 0.000 0.209 110 L C 2.345 179.164 176.870 -0.084 0.000 1.083 110 L CA 1.812 56.602 54.840 -0.083 0.000 0.752 110 L CB -0.527 41.455 42.059 -0.130 0.000 0.899 110 L HN 0.126 nan 8.230 nan 0.000 0.433 111 V N -1.194 118.718 119.914 -0.003 0.000 2.295 111 V HA -0.355 3.764 4.120 -0.002 0.000 0.246 111 V C 2.643 178.672 176.094 -0.109 0.000 1.049 111 V CA 1.906 64.218 62.300 0.020 0.000 1.024 111 V CB -0.815 31.124 31.823 0.193 0.000 0.648 111 V HN 0.634 nan 8.190 nan 0.000 0.447 112 C N -0.706 118.568 119.300 -0.045 0.000 2.413 112 C HA -0.115 4.343 4.460 -0.002 0.000 0.277 112 C C 2.752 177.671 174.990 -0.119 0.000 1.265 112 C CA 0.893 59.875 59.018 -0.061 0.000 1.752 112 C CB -0.873 26.851 27.740 -0.026 0.000 1.998 112 C HN 0.448 nan 8.230 nan 0.000 0.489 113 V N 0.725 120.550 119.914 -0.148 0.000 2.358 113 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 113 V C 2.308 178.235 176.094 -0.279 0.000 1.047 113 V CA 1.711 63.904 62.300 -0.178 0.000 1.035 113 V CB -0.531 31.157 31.823 -0.225 0.000 0.658 113 V HN 0.551 nan 8.190 nan 0.000 0.452 114 L N 0.063 121.059 121.223 -0.378 0.000 2.083 114 L HA -0.148 4.190 4.340 -0.002 0.000 0.209 114 L C 2.730 179.268 176.870 -0.553 0.000 1.083 114 L CA 1.512 56.084 54.840 -0.447 0.000 0.752 114 L CB -0.803 40.869 42.059 -0.645 0.000 0.899 114 L HN 0.357 nan 8.230 nan 0.000 0.433 115 A N -0.959 121.398 122.820 -0.772 0.000 1.902 115 A HA -0.288 4.030 4.320 -0.002 0.000 0.217 115 A C 2.271 179.832 177.584 -0.038 0.000 1.181 115 A CA 1.776 53.583 52.037 -0.384 0.000 0.623 115 A CB -0.984 17.944 19.000 -0.120 0.000 0.818 115 A HN 0.523 nan 8.150 nan 0.000 0.443 116 H N -1.658 117.342 119.070 -0.116 0.000 2.353 116 H HA -0.152 4.403 4.556 -0.002 0.000 0.300 116 H C 2.024 177.356 175.328 0.006 0.000 1.090 116 H CA 1.836 57.869 56.048 -0.024 0.000 1.327 116 H CB -0.116 29.650 29.762 0.007 0.000 1.383 116 H HN 0.740 nan 8.280 nan 0.000 0.508 117 H N -1.383 117.507 119.070 -0.300 0.000 2.372 117 H HA -0.076 4.478 4.556 -0.002 0.000 0.301 117 H C 1.570 176.560 175.328 -0.563 0.000 1.065 117 H CA 0.964 56.698 56.048 -0.523 0.000 1.364 117 H CB 0.136 29.505 29.762 -0.656 0.000 1.406 117 H HN 0.331 nan 8.280 nan 0.000 0.521 118 F N 0.369 120.309 119.950 -0.017 0.000 2.754 118 F HA 0.130 4.655 4.527 -0.002 0.000 0.297 118 F C 1.895 177.713 175.800 0.030 0.000 1.122 118 F CA 0.307 58.312 58.000 0.007 0.000 1.400 118 F CB 0.322 39.352 39.000 0.050 0.000 1.117 118 F HN 0.233 nan 8.300 nan 0.000 0.587 119 G N 1.645 110.533 108.800 0.147 0.000 2.614 119 G HA2 -0.475 3.483 3.960 -0.002 0.000 0.303 119 G HA3 -0.475 3.483 3.960 -0.002 0.000 0.303 119 G C 1.415 176.425 174.900 0.183 0.000 1.270 119 G CA 0.682 45.854 45.100 0.120 0.000 0.988 119 G HN 0.309 nan 8.290 nan 0.000 0.551 120 K N 1.112 121.591 120.400 0.132 0.000 2.015 120 K HA -0.254 4.065 4.320 -0.002 0.000 0.220 120 K C 2.207 178.905 176.600 0.163 0.000 1.055 120 K CA 2.888 59.250 56.287 0.126 0.000 0.951 120 K CB -1.012 31.538 32.500 0.084 0.000 0.725 120 K HN 0.746 nan 8.250 nan 0.000 0.449 121 E N -0.547 119.756 120.200 0.171 0.000 2.315 121 E HA -0.226 4.123 4.350 -0.002 0.000 0.215 121 E C 0.280 176.990 176.600 0.183 0.000 1.069 121 E CA 1.174 57.672 56.400 0.164 0.000 0.859 121 E CB -0.301 29.519 29.700 0.199 0.000 0.743 121 E HN 0.354 nan 8.360 nan 0.000 0.469 122 F N 2.167 122.164 119.950 0.079 0.000 2.661 122 F HA 0.077 4.603 4.527 -0.002 0.000 0.356 122 F C 0.272 176.107 175.800 0.058 0.000 1.244 122 F CA -0.107 57.926 58.000 0.054 0.000 1.290 122 F CB -0.436 38.619 39.000 0.091 0.000 1.677 122 F HN -0.157 nan 8.300 nan 0.000 0.649 123 T N 1.917 116.431 114.554 -0.066 0.000 2.766 123 T HA 0.205 4.554 4.350 -0.002 0.000 0.295 123 T C -1.567 173.047 174.700 -0.144 0.000 1.024 123 T CA -1.412 60.655 62.100 -0.056 0.000 1.018 123 T CB 0.939 69.785 68.868 -0.037 0.000 1.002 123 T HN 0.151 nan 8.240 nan 0.000 0.532 124 P HA -0.021 nan 4.420 nan 0.000 0.214 124 P C -1.441 175.801 177.300 -0.097 0.000 1.163 124 P CA 1.349 64.408 63.100 -0.067 0.000 0.889 124 P CB -1.314 30.375 31.700 -0.018 0.000 0.790 125 P HA -0.107 nan 4.420 nan 0.000 0.218 125 P C 1.591 178.827 177.300 -0.107 0.000 1.148 125 P CA 1.059 64.115 63.100 -0.072 0.000 0.822 125 P CB -0.392 31.279 31.700 -0.049 0.000 0.784 126 V N -0.309 119.502 119.914 -0.171 0.000 2.488 126 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 126 V C 2.681 178.601 176.094 -0.290 0.000 1.046 126 V CA 1.697 63.882 62.300 -0.192 0.000 1.053 126 V CB -1.118 30.570 31.823 -0.224 0.000 0.679 126 V HN 0.190 nan 8.190 nan 0.000 0.458 127 Q N 0.494 119.967 119.800 -0.544 0.000 2.050 127 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 127 Q C 2.244 178.214 176.000 -0.050 0.000 0.980 127 Q CA 2.156 57.692 55.803 -0.446 0.000 0.840 127 Q CB -0.320 28.248 28.738 -0.283 0.000 0.898 127 Q HN 0.584 nan 8.270 nan 0.000 0.424 128 A N 0.922 123.708 122.820 -0.056 0.000 1.940 128 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 128 A C 2.304 179.888 177.584 0.001 0.000 1.176 128 A CA 1.911 53.945 52.037 -0.005 0.000 0.631 128 A CB -1.039 17.953 19.000 -0.014 0.000 0.814 128 A HN 0.609 nan 8.150 nan 0.000 0.446 129 A N -1.722 121.079 122.820 -0.031 0.000 1.898 129 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 129 A C 2.089 179.619 177.584 -0.091 0.000 1.181 129 A CA 1.502 53.488 52.037 -0.085 0.000 0.620 129 A CB -0.783 18.132 19.000 -0.141 0.000 0.819 129 A HN 0.561 nan 8.150 nan 0.000 0.442 130 Y N 0.349 120.660 120.300 0.019 0.000 2.274 130 Y HA -0.203 4.346 4.550 -0.002 0.000 0.290 130 Y C 2.823 178.792 175.900 0.115 0.000 1.145 130 Y CA 1.697 59.865 58.100 0.113 0.000 1.203 130 Y CB -0.037 38.569 38.460 0.243 0.000 0.984 130 Y HN 0.322 nan 8.280 nan 0.000 0.533 131 Q N 0.483 120.409 119.800 0.210 0.000 2.084 131 Q HA -0.198 4.140 4.340 -0.002 0.000 0.202 131 Q C 2.061 178.116 176.000 0.092 0.000 0.978 131 Q CA 1.477 57.370 55.803 0.150 0.000 0.844 131 Q CB -0.347 28.457 28.738 0.111 0.000 0.898 131 Q HN 0.498 nan 8.270 nan 0.000 0.426 132 K N -0.028 120.399 120.400 0.045 0.000 2.057 132 K HA -0.089 4.229 4.320 -0.002 0.000 0.207 132 K C 2.225 178.819 176.600 -0.010 0.000 1.049 132 K CA 1.203 57.495 56.287 0.009 0.000 0.931 132 K CB -0.098 32.387 32.500 -0.025 0.000 0.714 132 K HN -0.015 nan 8.250 nan 0.000 0.440 133 V N 1.371 121.266 119.914 -0.031 0.000 2.307 133 V HA -0.214 3.904 4.120 -0.002 0.000 0.245 133 V C 2.363 178.473 176.094 0.025 0.000 1.045 133 V CA 1.879 64.140 62.300 -0.065 0.000 1.024 133 V CB -0.342 31.386 31.823 -0.158 0.000 0.651 133 V HN 0.251 nan 8.190 nan 0.000 0.449 134 V N -0.930 119.074 119.914 0.149 0.000 2.515 134 V HA -0.090 4.029 4.120 -0.002 0.000 0.250 134 V C 2.410 178.556 176.094 0.087 0.000 1.058 134 V CA 1.803 64.219 62.300 0.192 0.000 1.064 134 V CB -1.269 30.693 31.823 0.231 0.000 0.675 134 V HN 0.374 nan 8.190 nan 0.000 0.461 135 A N 1.376 124.231 122.820 0.059 0.000 1.930 135 A HA 0.118 4.437 4.320 -0.002 0.000 0.217 135 A C 2.373 179.956 177.584 -0.002 0.000 1.175 135 A CA 1.734 53.790 52.037 0.031 0.000 0.627 135 A CB -1.392 17.627 19.000 0.032 0.000 0.815 135 A HN 0.677 nan 8.150 nan 0.000 0.443 136 G N -0.627 108.161 108.800 -0.020 0.000 2.408 136 G HA2 -0.068 3.890 3.960 -0.002 0.000 0.217 136 G HA3 -0.068 3.890 3.960 -0.002 0.000 0.217 136 G C 1.486 176.334 174.900 -0.087 0.000 1.150 136 G CA 1.192 46.264 45.100 -0.047 0.000 0.776 136 G HN 0.295 nan 8.290 nan 0.000 0.542 137 V N 1.485 121.323 119.914 -0.127 0.000 2.307 137 V HA -0.087 4.031 4.120 -0.002 0.000 0.245 137 V C 3.323 179.221 176.094 -0.328 0.000 1.045 137 V CA 1.918 64.042 62.300 -0.293 0.000 1.024 137 V CB -0.791 30.854 31.823 -0.296 0.000 0.651 137 V HN 0.462 nan 8.190 nan 0.000 0.449 138 A N 0.422 123.149 122.820 -0.156 0.000 1.883 138 A HA -0.315 4.004 4.320 -0.002 0.000 0.217 138 A C 2.032 179.583 177.584 -0.054 0.000 1.186 138 A CA 2.508 54.495 52.037 -0.085 0.000 0.624 138 A CB -0.967 18.067 19.000 0.057 0.000 0.822 138 A HN 0.702 nan 8.150 nan 0.000 0.444 139 N N -0.106 118.574 118.700 -0.034 0.000 2.166 139 N HA -0.081 4.657 4.740 -0.002 0.000 0.186 139 N C 1.935 177.456 175.510 0.018 0.000 1.019 139 N CA 0.980 54.032 53.050 0.003 0.000 0.856 139 N CB -0.243 38.245 38.487 0.001 0.000 0.993 139 N HN 0.525 nan 8.380 nan 0.000 0.426 140 A N 1.082 123.875 122.820 -0.045 0.000 1.898 140 A HA -0.053 4.265 4.320 -0.002 0.000 0.216 140 A C 2.090 179.706 177.584 0.053 0.000 1.181 140 A CA 0.961 53.005 52.037 0.012 0.000 0.620 140 A CB -0.580 18.436 19.000 0.027 0.000 0.819 140 A HN 0.179 nan 8.150 nan 0.000 0.442 141 L N -0.992 120.103 121.223 -0.214 0.000 2.291 141 L HA -0.089 4.250 4.340 -0.002 0.000 0.214 141 L C 2.729 179.641 176.870 0.070 0.000 1.120 141 L CA 0.786 55.443 54.840 -0.305 0.000 0.799 141 L CB -0.209 41.159 42.059 -1.152 0.000 0.925 141 L HN 0.428 nan 8.230 nan 0.000 0.446 142 A N -0.892 122.002 122.820 0.123 0.000 2.178 142 A HA -0.146 4.173 4.320 -0.002 0.000 0.211 142 A C 1.951 179.693 177.584 0.262 0.000 1.157 142 A CA 0.756 52.870 52.037 0.130 0.000 0.780 142 A CB -0.718 18.279 19.000 -0.004 0.000 0.828 142 A HN 0.625 nan 8.150 nan 0.000 0.476 143 H N -0.637 118.535 119.070 0.170 0.000 2.462 143 H HA 0.102 4.657 4.556 -0.002 0.000 0.292 143 H C 1.110 176.553 175.328 0.193 0.000 1.049 143 H CA 1.641 57.776 56.048 0.145 0.000 1.334 143 H CB 0.157 29.971 29.762 0.086 0.000 1.404 143 H HN 0.110 nan 8.280 nan 0.000 0.544 144 K N 0.699 120.956 120.400 -0.238 0.000 2.417 144 K HA 0.037 4.356 4.320 -0.002 0.000 0.196 144 K C -0.643 176.022 176.600 0.108 0.000 1.023 144 K CA -0.181 55.988 56.287 -0.197 0.000 1.122 144 K CB -0.290 32.090 32.500 -0.199 0.000 0.850 144 K HN 0.410 nan 8.250 nan 0.000 0.521 145 Y N 1.315 121.646 120.300 0.052 0.000 2.480 145 Y HA -0.036 4.513 4.550 -0.003 0.000 0.338 145 Y C 1.213 177.184 175.900 0.120 0.000 1.220 145 Y CA 0.175 58.321 58.100 0.075 0.000 1.430 145 Y CB 0.498 38.986 38.460 0.048 0.000 1.311 145 Y HN 0.293 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.134 119.070 0.107 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.772 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496