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 1xz7_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 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 H N 1.418 120.463 119.070 -0.042 0.000 4.854 2 H HA 0.033 4.590 4.556 0.002 0.000 0.158 2 H C -0.992 174.309 175.328 -0.044 0.000 0.697 2 H CA 0.599 56.625 56.048 -0.037 0.000 1.332 2 H CB -0.214 29.531 29.762 -0.028 0.000 1.529 2 H HN 0.342 nan 8.280 nan 0.000 0.903 3 L N 3.867 124.973 121.223 -0.195 0.000 2.313 3 L HA 0.158 4.499 4.340 0.002 0.000 0.283 3 L C 0.648 177.371 176.870 -0.245 0.000 1.013 3 L CA -0.579 54.134 54.840 -0.212 0.000 0.816 3 L CB 1.919 43.890 42.059 -0.147 0.000 1.236 3 L HN 0.328 nan 8.230 nan 0.000 0.419 4 T N 4.661 119.064 114.554 -0.251 0.000 2.926 4 T HA 0.059 4.410 4.350 0.002 0.000 0.307 4 T C -1.629 172.993 174.700 -0.130 0.000 1.059 4 T CA -0.804 61.180 62.100 -0.194 0.000 1.122 4 T CB 1.170 69.941 68.868 -0.161 0.000 0.972 4 T HN 0.409 nan 8.240 nan 0.000 0.545 5 P HA -0.156 nan 4.420 nan 0.000 0.216 5 P C 1.596 178.855 177.300 -0.068 0.000 1.153 5 P CA 0.960 64.013 63.100 -0.077 0.000 0.858 5 P CB 0.138 31.802 31.700 -0.060 0.000 0.789 6 E N 0.259 120.420 120.200 -0.064 0.000 2.204 6 E HA -0.183 4.168 4.350 0.002 0.000 0.194 6 E C 1.703 178.267 176.600 -0.061 0.000 0.989 6 E CA 1.147 57.515 56.400 -0.053 0.000 0.824 6 E CB -0.898 28.776 29.700 -0.044 0.000 0.756 6 E HN 0.421 nan 8.360 nan 0.000 0.477 7 E N 1.422 121.573 120.200 -0.082 0.000 2.046 7 E HA -0.092 4.260 4.350 0.002 0.000 0.190 7 E C 2.085 178.619 176.600 -0.110 0.000 0.982 7 E CA 0.847 57.189 56.400 -0.095 0.000 0.800 7 E CB -0.021 29.610 29.700 -0.114 0.000 0.756 7 E HN 0.202 nan 8.360 nan 0.000 0.449 8 K N 0.762 121.095 120.400 -0.112 0.000 2.044 8 K HA -0.167 4.154 4.320 0.002 0.000 0.210 8 K C 2.443 178.991 176.600 -0.088 0.000 1.049 8 K CA 1.822 58.040 56.287 -0.115 0.000 0.927 8 K CB -0.220 32.218 32.500 -0.102 0.000 0.713 8 K HN 0.073 nan 8.250 nan 0.000 0.443 9 S N 0.377 116.040 115.700 -0.061 0.000 2.428 9 S HA 0.011 4.482 4.470 0.002 0.000 0.230 9 S C 2.173 176.764 174.600 -0.015 0.000 1.014 9 S CA 0.672 58.852 58.200 -0.033 0.000 0.957 9 S CB -0.029 63.155 63.200 -0.027 0.000 0.784 9 S HN 0.282 nan 8.310 nan 0.000 0.499 10 A N 1.506 124.311 122.820 -0.026 0.000 1.898 10 A HA 0.143 4.464 4.320 0.002 0.000 0.216 10 A C 2.363 179.977 177.584 0.050 0.000 1.181 10 A CA 1.446 53.485 52.037 0.003 0.000 0.620 10 A CB -1.020 17.971 19.000 -0.015 0.000 0.819 10 A HN 0.439 nan 8.150 nan 0.000 0.442 11 V N -0.440 119.450 119.914 -0.039 0.000 2.261 11 V HA -0.224 3.897 4.120 0.002 0.000 0.246 11 V C 2.754 178.906 176.094 0.096 0.000 1.047 11 V CA 2.525 64.751 62.300 -0.122 0.000 1.015 11 V CB -1.278 30.300 31.823 -0.408 0.000 0.642 11 V HN 0.573 nan 8.190 nan 0.000 0.446 12 T N 0.322 114.897 114.554 0.035 0.000 2.720 12 T HA -0.187 4.164 4.350 0.002 0.000 0.268 12 T C 2.030 176.824 174.700 0.157 0.000 1.037 12 T CA 1.735 63.893 62.100 0.097 0.000 1.144 12 T CB -0.443 68.438 68.868 0.022 0.000 0.864 12 T HN 0.569 nan 8.240 nan 0.000 0.444 13 A N 0.918 123.801 122.820 0.105 0.000 1.902 13 A HA -0.004 4.317 4.320 0.002 0.000 0.217 13 A C 2.242 179.886 177.584 0.101 0.000 1.181 13 A CA 1.286 53.375 52.037 0.087 0.000 0.623 13 A CB -0.815 18.214 19.000 0.049 0.000 0.818 13 A HN 0.412 nan 8.150 nan 0.000 0.443 14 L N -1.326 119.973 121.223 0.127 0.000 2.056 14 L HA -0.112 4.230 4.340 0.002 0.000 0.207 14 L C 2.301 179.241 176.870 0.116 0.000 1.078 14 L CA 1.670 56.521 54.840 0.018 0.000 0.749 14 L CB -0.472 41.606 42.059 0.033 0.000 0.901 14 L HN 0.689 nan 8.230 nan 0.000 0.433 15 W N 0.188 121.566 121.300 0.130 0.000 2.392 15 W HA -0.134 4.527 4.660 0.002 0.000 0.279 15 W C 1.863 178.457 176.519 0.125 0.000 1.225 15 W CA 1.137 58.585 57.345 0.172 0.000 1.233 15 W CB -0.250 29.341 29.460 0.218 0.000 1.122 15 W HN 0.387 nan 8.180 nan 0.000 0.561 16 G N 0.459 109.370 108.800 0.184 0.000 2.559 16 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 16 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 16 G C 1.398 176.312 174.900 0.023 0.000 1.126 16 G CA 0.472 45.623 45.100 0.086 0.000 0.778 16 G HN 0.246 nan 8.290 nan 0.000 0.543 17 K N -0.213 120.208 120.400 0.036 0.000 2.358 17 K HA 0.247 4.569 4.320 0.002 0.000 0.197 17 K C -0.069 176.588 176.600 0.095 0.000 1.025 17 K CA -0.291 56.057 56.287 0.100 0.000 1.104 17 K CB 1.308 33.949 32.500 0.234 0.000 0.855 17 K HN 0.091 nan 8.250 nan 0.000 0.531 18 V N 2.833 122.678 119.914 -0.115 0.000 2.530 18 V HA 0.022 4.143 4.120 0.002 0.000 0.282 18 V C 0.191 176.098 176.094 -0.310 0.000 1.048 18 V CA -0.739 61.389 62.300 -0.287 0.000 0.997 18 V CB 0.990 32.287 31.823 -0.876 0.000 0.987 18 V HN 0.256 nan 8.190 nan 0.000 0.477 19 N N 4.766 123.319 118.700 -0.246 0.000 2.439 19 N HA 0.102 4.843 4.740 0.002 0.000 0.243 19 N C 0.762 176.137 175.510 -0.225 0.000 1.088 19 N CA 0.020 52.957 53.050 -0.188 0.000 0.940 19 N CB 1.624 40.033 38.487 -0.129 0.000 1.180 19 N HN 0.400 nan 8.380 nan 0.000 0.505 20 V N 3.402 123.201 119.914 -0.192 0.000 2.407 20 V HA -0.233 3.889 4.120 0.002 0.000 0.248 20 V C 1.341 177.387 176.094 -0.079 0.000 1.055 20 V CA 1.653 63.875 62.300 -0.131 0.000 1.049 20 V CB -0.374 31.441 31.823 -0.014 0.000 0.662 20 V HN 0.569 nan 8.190 nan 0.000 0.455 21 D N 0.127 120.489 120.400 -0.063 0.000 2.087 21 D HA -0.179 4.462 4.640 0.002 0.000 0.192 21 D C 2.226 178.485 176.300 -0.068 0.000 0.993 21 D CA 1.651 55.624 54.000 -0.046 0.000 0.828 21 D CB -0.247 40.532 40.800 -0.035 0.000 0.968 21 D HN 0.549 nan 8.370 nan 0.000 0.448 22 E N 0.119 120.265 120.200 -0.090 0.000 2.047 22 E HA -0.103 4.248 4.350 0.002 0.000 0.191 22 E C 2.315 178.829 176.600 -0.144 0.000 0.987 22 E CA 0.702 57.047 56.400 -0.091 0.000 0.799 22 E CB -0.030 29.635 29.700 -0.059 0.000 0.752 22 E HN 0.069 nan 8.360 nan 0.000 0.449 23 V N 1.074 120.847 119.914 -0.236 0.000 2.343 23 V HA -0.202 3.919 4.120 0.002 0.000 0.247 23 V C 2.351 178.342 176.094 -0.172 0.000 1.051 23 V CA 2.003 64.125 62.300 -0.296 0.000 1.036 23 V CB -0.991 30.609 31.823 -0.373 0.000 0.654 23 V HN 0.417 nan 8.190 nan 0.000 0.451 24 G N 0.044 108.775 108.800 -0.115 0.000 2.421 24 G HA2 -0.148 3.813 3.960 0.002 0.000 0.216 24 G HA3 -0.148 3.813 3.960 0.002 0.000 0.216 24 G C 1.639 176.490 174.900 -0.082 0.000 1.171 24 G CA 0.923 45.979 45.100 -0.075 0.000 0.775 24 G HN 0.577 nan 8.290 nan 0.000 0.543 25 G N 0.407 109.163 108.800 -0.074 0.000 2.418 25 G HA2 -0.184 3.777 3.960 0.002 0.000 0.217 25 G HA3 -0.184 3.777 3.960 0.002 0.000 0.217 25 G C 1.561 176.413 174.900 -0.079 0.000 1.158 25 G CA 1.239 46.299 45.100 -0.068 0.000 0.771 25 G HN 0.542 nan 8.290 nan 0.000 0.545 26 E N 0.355 120.500 120.200 -0.092 0.000 2.072 26 E HA 0.026 4.377 4.350 0.002 0.000 0.191 26 E C 2.755 179.298 176.600 -0.094 0.000 0.985 26 E CA 1.039 57.381 56.400 -0.095 0.000 0.801 26 E CB -0.255 29.383 29.700 -0.103 0.000 0.750 26 E HN 0.324 nan 8.360 nan 0.000 0.452 27 A N 0.892 123.649 122.820 -0.104 0.000 1.858 27 A HA -0.169 4.152 4.320 0.002 0.000 0.216 27 A C 2.159 179.699 177.584 -0.073 0.000 1.190 27 A CA 1.418 53.401 52.037 -0.090 0.000 0.617 27 A CB -0.784 18.151 19.000 -0.109 0.000 0.827 27 A HN 0.388 nan 8.150 nan 0.000 0.443 28 L N 0.044 121.214 121.223 -0.089 0.000 2.056 28 L HA 0.005 4.346 4.340 0.002 0.000 0.207 28 L C 2.422 179.240 176.870 -0.088 0.000 1.078 28 L CA 2.203 56.982 54.840 -0.101 0.000 0.749 28 L CB -0.957 41.007 42.059 -0.158 0.000 0.901 28 L HN 0.321 nan 8.230 nan 0.000 0.433 29 G N -0.953 107.800 108.800 -0.079 0.000 2.418 29 G HA2 -0.259 3.702 3.960 0.002 0.000 0.217 29 G HA3 -0.259 3.702 3.960 0.002 0.000 0.217 29 G C 1.776 176.644 174.900 -0.053 0.000 1.158 29 G CA 0.719 45.781 45.100 -0.063 0.000 0.771 29 G HN 0.363 nan 8.290 nan 0.000 0.545 30 R N -0.691 119.778 120.500 -0.052 0.000 2.092 30 R HA 0.038 4.379 4.340 0.002 0.000 0.231 30 R C 2.478 178.761 176.300 -0.029 0.000 1.119 30 R CA 0.907 56.979 56.100 -0.048 0.000 0.970 30 R CB -0.438 29.836 30.300 -0.044 0.000 0.864 30 R HN 0.371 nan 8.270 nan 0.000 0.440 31 L N 1.150 122.380 121.223 0.011 0.000 2.012 31 L HA -0.179 4.163 4.340 0.002 0.000 0.210 31 L C 1.932 178.826 176.870 0.039 0.000 1.073 31 L CA 1.735 56.627 54.840 0.087 0.000 0.748 31 L CB -0.305 41.785 42.059 0.051 0.000 0.891 31 L HN 0.140 nan 8.230 nan 0.000 0.431 32 L N -1.843 119.377 121.223 -0.004 0.000 2.141 32 L HA -0.161 4.180 4.340 0.002 0.000 0.209 32 L C 2.303 179.143 176.870 -0.050 0.000 1.094 32 L CA 0.692 55.525 54.840 -0.012 0.000 0.763 32 L CB -0.540 41.519 42.059 0.000 0.000 0.908 32 L HN 0.160 nan 8.230 nan 0.000 0.437 33 V N -1.121 118.752 119.914 -0.068 0.000 2.446 33 V HA -0.138 3.984 4.120 0.002 0.000 0.244 33 V C 2.279 178.277 176.094 -0.161 0.000 1.039 33 V CA 0.983 63.232 62.300 -0.086 0.000 1.045 33 V CB 0.324 32.104 31.823 -0.073 0.000 0.681 33 V HN 0.148 nan 8.190 nan 0.000 0.459 34 V N -1.310 118.451 119.914 -0.256 0.000 2.591 34 V HA -0.093 4.028 4.120 0.002 0.000 0.249 34 V C 0.701 176.314 176.094 -0.802 0.000 1.053 34 V CA 1.264 63.251 62.300 -0.523 0.000 1.068 34 V CB -0.526 30.880 31.823 -0.695 0.000 0.689 34 V HN 0.626 nan 8.190 nan 0.000 0.462 35 Y N -0.389 119.686 120.300 -0.375 0.000 2.658 35 Y HA 0.392 4.943 4.550 0.002 0.000 0.362 35 Y C -1.754 173.617 175.900 -0.882 0.000 1.017 35 Y CA -2.787 54.749 58.100 -0.940 0.000 1.134 35 Y CB 0.376 38.218 38.460 -1.029 0.000 1.144 35 Y HN 0.148 nan 8.280 nan 0.000 0.655 36 P HA -0.220 nan 4.420 nan 0.000 0.217 36 P C 1.280 178.598 177.300 0.029 0.000 1.148 36 P CA 1.805 64.866 63.100 -0.064 0.000 0.828 36 P CB -0.074 31.674 31.700 0.080 0.000 0.783 37 W N 0.542 121.909 121.300 0.113 0.000 2.421 37 W HA -0.095 4.566 4.660 0.002 0.000 0.270 37 W C 1.608 178.185 176.519 0.097 0.000 1.233 37 W CA 1.480 58.869 57.345 0.074 0.000 1.226 37 W CB -2.532 26.962 29.460 0.057 0.000 1.121 37 W HN -0.043 nan 8.180 nan 0.000 0.579 38 T N -1.431 113.036 114.554 -0.145 0.000 3.051 38 T HA -0.164 4.187 4.350 0.002 0.000 0.269 38 T C 1.479 176.335 174.700 0.260 0.000 1.127 38 T CA 1.433 63.623 62.100 0.149 0.000 1.107 38 T CB -0.536 68.369 68.868 0.062 0.000 0.898 38 T HN 0.475 nan 8.240 nan 0.000 0.517 39 Q N 0.233 120.129 119.800 0.160 0.000 2.291 39 Q HA -0.013 4.329 4.340 0.002 0.000 0.206 39 Q C 2.409 178.461 176.000 0.086 0.000 0.976 39 Q CA 0.843 56.760 55.803 0.190 0.000 0.875 39 Q CB -0.219 28.592 28.738 0.122 0.000 0.927 39 Q HN 0.325 nan 8.270 nan 0.000 0.450 40 R N 0.194 120.673 120.500 -0.035 0.000 2.159 40 R HA -0.128 4.213 4.340 0.002 0.000 0.237 40 R C 1.208 177.299 176.300 -0.347 0.000 1.131 40 R CA 1.307 57.287 56.100 -0.201 0.000 0.982 40 R CB -0.284 29.826 30.300 -0.316 0.000 0.868 40 R HN 0.235 nan 8.270 nan 0.000 0.453 41 F N -1.875 117.914 119.950 -0.269 0.000 2.661 41 F HA 0.060 4.588 4.527 0.002 0.000 0.298 41 F C 0.537 175.837 175.800 -0.834 0.000 1.137 41 F CA 0.545 58.191 58.000 -0.589 0.000 1.454 41 F CB 0.155 38.638 39.000 -0.861 0.000 1.103 41 F HN -0.095 nan 8.300 nan 0.000 0.577 42 F N -0.713 119.179 119.950 -0.098 0.000 2.835 42 F HA 0.253 4.781 4.527 0.002 0.000 0.342 42 F C 1.384 177.065 175.800 -0.197 0.000 1.202 42 F CA -0.776 56.989 58.000 -0.391 0.000 1.240 42 F CB -0.348 38.278 39.000 -0.623 0.000 1.005 42 F HN -0.217 nan 8.300 nan 0.000 0.507 43 E N 0.229 120.444 120.200 0.025 0.000 2.130 43 E HA -0.202 4.149 4.350 0.002 0.000 0.196 43 E C 2.113 178.794 176.600 0.135 0.000 0.998 43 E CA 1.735 58.175 56.400 0.067 0.000 0.806 43 E CB -0.371 29.343 29.700 0.023 0.000 0.738 43 E HN 0.413 nan 8.360 nan 0.000 0.459 44 S N -0.343 115.466 115.700 0.181 0.000 2.603 44 S HA 0.028 4.499 4.470 0.002 0.000 0.220 44 S C 1.378 176.229 174.600 0.420 0.000 0.967 44 S CA -0.156 58.193 58.200 0.249 0.000 0.920 44 S CB -0.260 63.074 63.200 0.224 0.000 0.773 44 S HN -0.008 nan 8.310 nan 0.000 0.529 45 F N 2.628 122.648 119.950 0.117 0.000 2.615 45 F HA 0.401 4.929 4.527 0.002 0.000 0.297 45 F C 1.918 177.751 175.800 0.055 0.000 1.124 45 F CA -0.255 57.797 58.000 0.088 0.000 1.451 45 F CB -0.625 38.435 39.000 0.100 0.000 1.103 45 F HN 0.511 nan 8.300 nan 0.000 0.569 46 G N -0.118 108.821 108.800 0.233 0.000 2.443 46 G HA2 -0.218 3.743 3.960 0.002 0.000 0.209 46 G HA3 -0.218 3.743 3.960 0.002 0.000 0.209 46 G C -0.952 174.014 174.900 0.111 0.000 1.176 46 G CA -0.420 44.759 45.100 0.131 0.000 1.074 46 G HN 0.121 nan 8.290 nan 0.000 0.577 47 D N 1.125 121.571 120.400 0.077 0.000 2.358 47 D HA 0.473 5.115 4.640 0.002 0.000 0.258 47 D C 1.128 177.468 176.300 0.067 0.000 1.223 47 D CA 0.265 54.301 54.000 0.061 0.000 0.886 47 D CB 0.196 41.019 40.800 0.039 0.000 1.120 47 D HN 0.498 nan 8.370 nan 0.000 0.482 48 L N 2.830 124.093 121.223 0.067 0.000 3.358 48 L HA 0.089 4.431 4.340 0.002 0.000 0.301 48 L C 1.680 178.577 176.870 0.045 0.000 1.276 48 L CA -0.184 54.694 54.840 0.062 0.000 1.028 48 L CB 0.283 42.394 42.059 0.085 0.000 1.421 48 L HN 0.310 nan 8.230 nan 0.000 0.604 49 S N -1.380 114.342 115.700 0.037 0.000 2.428 49 S HA -0.025 4.447 4.470 0.002 0.000 0.230 49 S C 1.081 175.694 174.600 0.021 0.000 1.014 49 S CA 0.821 59.039 58.200 0.030 0.000 0.957 49 S CB -0.424 62.792 63.200 0.027 0.000 0.784 49 S HN 0.508 nan 8.310 nan 0.000 0.499 50 T N -2.421 112.143 114.554 0.016 0.000 2.916 50 T HA 0.574 4.925 4.350 0.002 0.000 0.292 50 T C -2.713 171.988 174.700 0.002 0.000 1.055 50 T CA -2.030 60.074 62.100 0.008 0.000 1.009 50 T CB 1.755 70.626 68.868 0.005 0.000 1.118 50 T HN -0.231 nan 8.240 nan 0.000 0.497 51 P HA -0.101 nan 4.420 nan 0.000 0.216 51 P C 1.118 178.410 177.300 -0.014 0.000 1.153 51 P CA 1.200 64.291 63.100 -0.015 0.000 0.858 51 P CB 0.009 31.697 31.700 -0.021 0.000 0.789 52 D N -0.371 120.022 120.400 -0.011 0.000 2.104 52 D HA -0.157 4.484 4.640 0.002 0.000 0.194 52 D C 1.957 178.253 176.300 -0.008 0.000 0.994 52 D CA 1.614 55.607 54.000 -0.012 0.000 0.830 52 D CB -0.477 40.317 40.800 -0.010 0.000 0.959 52 D HN 0.114 nan 8.370 nan 0.000 0.452 53 A N 1.221 124.040 122.820 -0.001 0.000 1.902 53 A HA -0.131 4.190 4.320 0.002 0.000 0.217 53 A C 2.628 180.217 177.584 0.008 0.000 1.181 53 A CA 1.148 53.188 52.037 0.006 0.000 0.623 53 A CB -0.824 18.185 19.000 0.014 0.000 0.818 53 A HN 0.119 nan 8.150 nan 0.000 0.443 54 V N 0.055 119.974 119.914 0.007 0.000 2.261 54 V HA -0.295 3.826 4.120 0.002 0.000 0.246 54 V C 2.656 178.746 176.094 -0.008 0.000 1.047 54 V CA 2.100 64.405 62.300 0.008 0.000 1.015 54 V CB -0.667 31.155 31.823 -0.000 0.000 0.642 54 V HN 0.518 nan 8.190 nan 0.000 0.446 55 M N 0.413 120.002 119.600 -0.019 0.000 2.296 55 M HA -0.020 4.462 4.480 0.002 0.000 0.265 55 M C 2.071 178.354 176.300 -0.029 0.000 1.064 55 M CA 1.778 57.060 55.300 -0.031 0.000 1.109 55 M CB -1.600 30.978 32.600 -0.037 0.000 1.396 55 M HN 0.444 nan 8.290 nan 0.000 0.430 56 G N -0.190 108.597 108.800 -0.021 0.000 2.939 56 G HA2 -0.070 3.891 3.960 0.002 0.000 0.210 56 G HA3 -0.070 3.891 3.960 0.002 0.000 0.210 56 G C 0.637 175.524 174.900 -0.021 0.000 1.160 56 G CA -0.262 44.825 45.100 -0.022 0.000 0.770 56 G HN 0.375 nan 8.290 nan 0.000 0.543 57 N N 1.382 120.073 118.700 -0.015 0.000 2.438 57 N HA 0.102 4.843 4.740 0.002 0.000 0.267 57 N C -1.492 173.990 175.510 -0.048 0.000 1.222 57 N CA -1.386 51.654 53.050 -0.018 0.000 0.930 57 N CB 1.999 40.496 38.487 0.016 0.000 1.083 57 N HN -0.074 nan 8.380 nan 0.000 0.476 58 P HA -0.093 nan 4.420 nan 0.000 0.218 58 P C 0.747 177.964 177.300 -0.139 0.000 1.149 58 P CA 1.412 64.463 63.100 -0.083 0.000 0.817 58 P CB 0.391 32.046 31.700 -0.074 0.000 0.785 59 K N -0.740 119.521 120.400 -0.231 0.000 2.155 59 K HA -0.020 4.301 4.320 0.002 0.000 0.203 59 K C 1.965 178.321 176.600 -0.407 0.000 1.052 59 K CA 0.824 56.810 56.287 -0.500 0.000 0.948 59 K CB -0.628 31.319 32.500 -0.921 0.000 0.728 59 K HN -0.014 nan 8.250 nan 0.000 0.448 60 V N 1.859 121.695 119.914 -0.130 0.000 2.358 60 V HA -0.241 3.880 4.120 0.002 0.000 0.246 60 V C 2.014 178.104 176.094 -0.008 0.000 1.047 60 V CA 1.695 64.021 62.300 0.043 0.000 1.035 60 V CB -0.279 31.568 31.823 0.039 0.000 0.658 60 V HN 0.269 nan 8.190 nan 0.000 0.452 61 K N 0.063 120.439 120.400 -0.040 0.000 2.057 61 K HA -0.129 4.192 4.320 0.002 0.000 0.207 61 K C 2.279 178.868 176.600 -0.017 0.000 1.049 61 K CA 1.506 57.772 56.287 -0.036 0.000 0.931 61 K CB -0.395 32.080 32.500 -0.042 0.000 0.714 61 K HN 0.475 nan 8.250 nan 0.000 0.440 62 A N 0.830 123.635 122.820 -0.027 0.000 1.898 62 A HA -0.202 4.120 4.320 0.002 0.000 0.216 62 A C 1.971 179.612 177.584 0.095 0.000 1.181 62 A CA 1.654 53.693 52.037 0.004 0.000 0.620 62 A CB -0.676 18.300 19.000 -0.040 0.000 0.819 62 A HN 0.311 nan 8.150 nan 0.000 0.442 63 H N -0.046 119.017 119.070 -0.011 0.000 2.423 63 H HA 0.015 4.572 4.556 0.002 0.000 0.297 63 H C 2.156 177.528 175.328 0.073 0.000 1.075 63 H CA 1.245 57.345 56.048 0.086 0.000 1.342 63 H CB -0.671 29.231 29.762 0.234 0.000 1.395 63 H HN 0.332 nan 8.280 nan 0.000 0.530 64 G N 0.320 109.110 108.800 -0.017 0.000 2.422 64 G HA2 -0.297 3.664 3.960 0.002 0.000 0.218 64 G HA3 -0.297 3.664 3.960 0.002 0.000 0.218 64 G C 1.783 176.670 174.900 -0.022 0.000 1.146 64 G CA 0.789 45.838 45.100 -0.085 0.000 0.769 64 G HN 0.459 nan 8.290 nan 0.000 0.547 65 K N 0.375 120.788 120.400 0.021 0.000 2.097 65 K HA -0.046 4.275 4.320 0.002 0.000 0.206 65 K C 2.376 179.030 176.600 0.091 0.000 1.049 65 K CA 1.461 57.776 56.287 0.045 0.000 0.933 65 K CB -0.144 32.379 32.500 0.039 0.000 0.717 65 K HN 0.261 nan 8.250 nan 0.000 0.442 66 K N 0.073 120.549 120.400 0.127 0.000 2.025 66 K HA -0.072 4.249 4.320 0.002 0.000 0.207 66 K C 1.879 178.580 176.600 0.169 0.000 1.049 66 K CA 1.221 57.615 56.287 0.179 0.000 0.933 66 K CB -0.004 32.671 32.500 0.291 0.000 0.714 66 K HN -0.038 nan 8.250 nan 0.000 0.438 67 V N 1.187 121.158 119.914 0.094 0.000 2.252 67 V HA -0.274 3.847 4.120 0.002 0.000 0.249 67 V C 2.202 178.379 176.094 0.140 0.000 1.056 67 V CA 1.728 64.068 62.300 0.066 0.000 1.022 67 V CB -0.404 31.367 31.823 -0.086 0.000 0.641 67 V HN 0.305 nan 8.190 nan 0.000 0.445 68 L N 0.684 121.982 121.223 0.126 0.000 2.275 68 L HA 0.017 4.359 4.340 0.002 0.000 0.215 68 L C 2.343 179.418 176.870 0.341 0.000 1.119 68 L CA 1.893 56.870 54.840 0.229 0.000 0.790 68 L CB -1.100 41.054 42.059 0.159 0.000 0.919 68 L HN 0.339 nan 8.230 nan 0.000 0.443 69 G N -1.386 107.562 108.800 0.248 0.000 2.402 69 G HA2 -0.230 3.731 3.960 0.002 0.000 0.216 69 G HA3 -0.230 3.731 3.960 0.002 0.000 0.216 69 G C 1.661 176.716 174.900 0.258 0.000 1.162 69 G CA 0.689 45.935 45.100 0.244 0.000 0.777 69 G HN 0.502 nan 8.290 nan 0.000 0.539 70 A N 0.371 123.349 122.820 0.262 0.000 1.898 70 A HA 0.106 4.427 4.320 0.002 0.000 0.216 70 A C 2.151 179.962 177.584 0.379 0.000 1.181 70 A CA 1.455 53.670 52.037 0.298 0.000 0.620 70 A CB -0.557 18.624 19.000 0.303 0.000 0.819 70 A HN 0.369 nan 8.150 nan 0.000 0.442 71 F N 0.802 120.870 119.950 0.198 0.000 2.069 71 F HA -0.190 4.338 4.527 0.002 0.000 0.298 71 F C 2.757 178.605 175.800 0.080 0.000 1.113 71 F CA 1.981 60.066 58.000 0.141 0.000 1.214 71 F CB -0.461 38.569 39.000 0.051 0.000 0.978 71 F HN 0.232 nan 8.300 nan 0.000 0.474 72 S N -0.010 115.912 115.700 0.370 0.000 2.374 72 S HA -0.234 4.238 4.470 0.002 0.000 0.227 72 S C 1.747 176.394 174.600 0.080 0.000 1.037 72 S CA 1.907 60.266 58.200 0.265 0.000 1.024 72 S CB -0.626 62.928 63.200 0.590 0.000 0.861 72 S HN 0.504 nan 8.310 nan 0.000 0.456 73 D N 0.478 120.946 120.400 0.114 0.000 2.219 73 D HA -0.002 4.639 4.640 0.002 0.000 0.205 73 D C 2.020 178.316 176.300 -0.006 0.000 0.970 73 D CA 1.080 55.120 54.000 0.065 0.000 0.851 73 D CB -0.938 39.901 40.800 0.065 0.000 0.943 73 D HN 0.544 nan 8.370 nan 0.000 0.488 74 G N 0.771 109.501 108.800 -0.116 0.000 2.422 74 G HA2 -0.167 3.794 3.960 0.002 0.000 0.218 74 G HA3 -0.167 3.794 3.960 0.002 0.000 0.218 74 G C 1.655 176.419 174.900 -0.228 0.000 1.140 74 G CA 0.068 45.019 45.100 -0.248 0.000 0.775 74 G HN 0.272 nan 8.290 nan 0.000 0.545 75 L N 0.494 121.527 121.223 -0.316 0.000 2.456 75 L HA 0.075 4.417 4.340 0.002 0.000 0.224 75 L C 2.836 179.570 176.870 -0.227 0.000 1.148 75 L CA 0.591 55.227 54.840 -0.341 0.000 0.825 75 L CB -0.075 41.695 42.059 -0.482 0.000 0.937 75 L HN 0.304 nan 8.230 nan 0.000 0.450 76 A N -1.752 120.955 122.820 -0.189 0.000 2.308 76 A HA 0.045 4.366 4.320 0.002 0.000 0.217 76 A C 0.563 177.847 177.584 -0.501 0.000 1.216 76 A CA 0.142 52.008 52.037 -0.285 0.000 0.864 76 A CB -0.447 18.389 19.000 -0.274 0.000 0.902 76 A HN 0.463 nan 8.150 nan 0.000 0.499 77 H N -1.037 117.921 119.070 -0.187 0.000 2.651 77 H HA 0.344 4.902 4.556 0.002 0.000 0.241 77 H C 0.991 176.211 175.328 -0.181 0.000 1.225 77 H CA -0.337 55.600 56.048 -0.185 0.000 0.942 77 H CB 0.154 29.774 29.762 -0.236 0.000 1.996 77 H HN 0.240 nan 8.280 nan 0.000 0.600 78 L N -0.108 121.051 121.223 -0.105 0.000 2.187 78 L HA -0.181 4.161 4.340 0.002 0.000 0.213 78 L C 1.269 178.091 176.870 -0.080 0.000 1.100 78 L CA 1.230 56.003 54.840 -0.112 0.000 0.765 78 L CB 0.022 41.997 42.059 -0.139 0.000 0.904 78 L HN 0.403 nan 8.230 nan 0.000 0.437 79 D N -0.444 119.915 120.400 -0.067 0.000 2.363 79 D HA -0.070 4.571 4.640 0.002 0.000 0.220 79 D C 0.578 176.851 176.300 -0.044 0.000 0.994 79 D CA 0.753 54.722 54.000 -0.051 0.000 0.890 79 D CB -0.021 40.750 40.800 -0.048 0.000 0.906 79 D HN 0.161 nan 8.370 nan 0.000 0.530 80 N N -0.026 118.647 118.700 -0.045 0.000 2.666 80 N HA 0.098 4.839 4.740 0.002 0.000 0.253 80 N C 0.722 176.171 175.510 -0.101 0.000 1.621 80 N CA -0.054 52.958 53.050 -0.062 0.000 0.785 80 N CB -0.035 38.422 38.487 -0.049 0.000 1.332 80 N HN -0.110 nan 8.380 nan 0.000 0.514 81 L N 0.118 121.289 121.223 -0.086 0.000 2.083 81 L HA -0.075 4.266 4.340 0.002 0.000 0.209 81 L C 2.055 178.896 176.870 -0.050 0.000 1.083 81 L CA 1.036 55.835 54.840 -0.068 0.000 0.752 81 L CB -0.101 41.966 42.059 0.012 0.000 0.899 81 L HN 0.255 nan 8.230 nan 0.000 0.433 82 K N 0.245 120.594 120.400 -0.085 0.000 2.009 82 K HA -0.148 4.174 4.320 0.002 0.000 0.210 82 K C 2.059 178.608 176.600 -0.084 0.000 1.049 82 K CA 1.628 57.842 56.287 -0.123 0.000 0.929 82 K CB -0.645 31.690 32.500 -0.275 0.000 0.714 82 K HN 0.349 nan 8.250 nan 0.000 0.440 83 G N -0.886 107.848 108.800 -0.111 0.000 2.408 83 G HA2 -0.201 3.760 3.960 0.002 0.000 0.217 83 G HA3 -0.201 3.760 3.960 0.002 0.000 0.217 83 G C 1.458 176.251 174.900 -0.178 0.000 1.150 83 G CA 1.262 46.297 45.100 -0.109 0.000 0.776 83 G HN 0.272 nan 8.290 nan 0.000 0.542 84 T N 0.750 115.120 114.554 -0.307 0.000 2.788 84 T HA -0.031 4.320 4.350 0.002 0.000 0.268 84 T C 1.421 175.812 174.700 -0.514 0.000 1.044 84 T CA 0.729 62.498 62.100 -0.552 0.000 1.139 84 T CB -0.221 68.139 68.868 -0.847 0.000 0.867 84 T HN 0.207 nan 8.240 nan 0.000 0.454 85 F N 0.619 120.493 119.950 -0.127 0.000 2.641 85 F HA 0.557 5.085 4.527 0.002 0.000 0.302 85 F C 1.863 177.636 175.800 -0.046 0.000 1.098 85 F CA -1.217 56.723 58.000 -0.101 0.000 1.318 85 F CB -0.730 38.186 39.000 -0.139 0.000 1.035 85 F HN 0.075 nan 8.300 nan 0.000 0.551 86 A N 0.393 123.274 122.820 0.102 0.000 1.851 86 A HA -0.249 4.072 4.320 0.002 0.000 0.216 86 A C 2.435 180.083 177.584 0.106 0.000 1.195 86 A CA 2.735 54.838 52.037 0.109 0.000 0.622 86 A CB -1.296 17.745 19.000 0.069 0.000 0.831 86 A HN 0.394 nan 8.150 nan 0.000 0.444 87 T N -2.231 112.370 114.554 0.078 0.000 2.788 87 T HA -0.115 4.236 4.350 0.002 0.000 0.268 87 T C 1.685 176.452 174.700 0.112 0.000 1.044 87 T CA 1.485 63.630 62.100 0.075 0.000 1.139 87 T CB -0.414 68.484 68.868 0.050 0.000 0.867 87 T HN 0.068 nan 8.240 nan 0.000 0.454 88 L N 1.475 122.791 121.223 0.156 0.000 2.083 88 L HA 0.068 4.410 4.340 0.002 0.000 0.209 88 L C 2.955 179.958 176.870 0.222 0.000 1.083 88 L CA 1.282 56.252 54.840 0.217 0.000 0.752 88 L CB -1.559 40.633 42.059 0.222 0.000 0.899 88 L HN 0.425 nan 8.230 nan 0.000 0.433 89 S N -0.691 115.100 115.700 0.152 0.000 2.348 89 S HA -0.196 4.275 4.470 0.002 0.000 0.221 89 S C 1.853 176.507 174.600 0.090 0.000 1.033 89 S CA 1.419 59.722 58.200 0.173 0.000 1.010 89 S CB -0.031 63.293 63.200 0.207 0.000 0.891 89 S HN 0.520 nan 8.310 nan 0.000 0.442 90 E N 0.325 120.561 120.200 0.061 0.000 2.097 90 E HA -0.192 4.159 4.350 0.002 0.000 0.196 90 E C 2.083 178.652 176.600 -0.050 0.000 1.000 90 E CA 1.429 57.822 56.400 -0.011 0.000 0.804 90 E CB -0.305 29.415 29.700 0.033 0.000 0.740 90 E HN 0.398 nan 8.360 nan 0.000 0.454 91 L N 0.440 121.675 121.223 0.019 0.000 2.046 91 L HA -0.169 4.172 4.340 0.002 0.000 0.208 91 L C 1.978 178.785 176.870 -0.105 0.000 1.077 91 L CA 1.956 56.777 54.840 -0.031 0.000 0.747 91 L CB -0.345 41.722 42.059 0.014 0.000 0.896 91 L HN 0.080 nan 8.230 nan 0.000 0.432 92 H N -2.175 116.878 119.070 -0.029 0.000 2.387 92 H HA -0.172 4.385 4.556 0.002 0.000 0.299 92 H C 2.371 177.625 175.328 -0.123 0.000 1.090 92 H CA 1.847 57.924 56.048 0.049 0.000 1.332 92 H CB -0.484 29.486 29.762 0.347 0.000 1.386 92 H HN 0.553 nan 8.280 nan 0.000 0.516 93 C N 0.206 119.273 119.300 -0.388 0.000 2.576 93 C HA -0.063 4.399 4.460 0.002 0.000 0.281 93 C C 2.169 176.947 174.990 -0.353 0.000 1.292 93 C CA 0.904 59.484 59.018 -0.730 0.000 1.697 93 C CB -0.405 26.516 27.740 -1.365 0.000 2.109 93 C HN 0.526 nan 8.230 nan 0.000 0.497 94 D N 0.206 120.433 120.400 -0.288 0.000 2.194 94 D HA -0.012 4.629 4.640 0.002 0.000 0.204 94 D C 2.088 178.232 176.300 -0.259 0.000 0.964 94 D CA 1.138 55.039 54.000 -0.165 0.000 0.846 94 D CB -0.169 40.594 40.800 -0.062 0.000 0.962 94 D HN 0.427 nan 8.370 nan 0.000 0.490 95 K N -0.504 119.690 120.400 -0.343 0.000 2.329 95 K HA 0.292 4.613 4.320 0.002 0.000 0.198 95 K C 1.928 178.174 176.600 -0.591 0.000 1.085 95 K CA 0.156 56.216 56.287 -0.378 0.000 0.961 95 K CB 0.322 32.705 32.500 -0.195 0.000 0.971 95 K HN 0.003 nan 8.250 nan 0.000 0.502 96 L N 0.097 121.024 121.223 -0.493 0.000 2.416 96 L HA 0.090 4.431 4.340 0.002 0.000 0.216 96 L C -0.332 176.421 176.870 -0.195 0.000 1.098 96 L CA 0.075 54.718 54.840 -0.328 0.000 0.840 96 L CB -0.329 41.560 42.059 -0.283 0.000 0.981 96 L HN 0.396 nan 8.230 nan 0.000 0.462 97 H N -0.739 118.347 119.070 0.027 0.000 2.692 97 H HA -0.104 4.453 4.556 0.002 0.000 0.316 97 H C -0.344 175.099 175.328 0.192 0.000 1.176 97 H CA 0.154 56.255 56.048 0.088 0.000 1.142 97 H CB -2.238 27.570 29.762 0.077 0.000 1.475 97 H HN 0.052 nan 8.280 nan 0.000 0.423 98 V N 1.320 121.356 119.914 0.203 0.000 2.364 98 V HA 0.049 4.170 4.120 0.002 0.000 0.272 98 V C 1.030 177.121 176.094 -0.006 0.000 1.036 98 V CA -0.662 61.631 62.300 -0.013 0.000 0.880 98 V CB 1.806 33.492 31.823 -0.228 0.000 0.991 98 V HN 0.274 nan 8.190 nan 0.000 0.460 99 D N 7.671 128.047 120.400 -0.039 0.000 2.472 99 D HA 0.058 4.699 4.640 0.002 0.000 0.248 99 D C -1.488 174.521 176.300 -0.484 0.000 1.174 99 D CA -1.518 52.401 54.000 -0.136 0.000 0.883 99 D CB 1.795 42.578 40.800 -0.029 0.000 1.149 99 D HN 0.249 nan 8.370 nan 0.000 0.488 100 P HA -0.118 nan 4.420 nan 0.000 0.225 100 P C 0.968 177.972 177.300 -0.494 0.000 1.148 100 P CA 0.646 63.264 63.100 -0.805 0.000 0.779 100 P CB 0.325 31.735 31.700 -0.482 0.000 0.780 101 E N 0.425 120.438 120.200 -0.312 0.000 2.209 101 E HA -0.203 4.149 4.350 0.002 0.000 0.196 101 E C 1.445 177.918 176.600 -0.211 0.000 0.993 101 E CA 1.442 57.734 56.400 -0.180 0.000 0.819 101 E CB -1.048 28.590 29.700 -0.103 0.000 0.745 101 E HN 0.304 nan 8.360 nan 0.000 0.477 102 N N -1.112 117.381 118.700 -0.345 0.000 2.309 102 N HA -0.111 4.630 4.740 0.002 0.000 0.182 102 N C 0.972 176.350 175.510 -0.221 0.000 1.018 102 N CA 0.870 53.732 53.050 -0.313 0.000 0.876 102 N CB -0.129 38.123 38.487 -0.390 0.000 0.972 102 N HN 0.143 nan 8.380 nan 0.000 0.434 103 F N 1.117 120.988 119.950 -0.131 0.000 2.186 103 F HA 0.016 4.545 4.527 0.002 0.000 0.299 103 F C 2.134 177.878 175.800 -0.093 0.000 1.090 103 F CA 0.728 58.651 58.000 -0.127 0.000 1.307 103 F CB -0.462 38.444 39.000 -0.155 0.000 1.019 103 F HN -0.045 nan 8.300 nan 0.000 0.489 104 R N 0.113 120.657 120.500 0.073 0.000 2.075 104 R HA -0.076 4.265 4.340 0.002 0.000 0.232 104 R C 2.226 178.519 176.300 -0.013 0.000 1.126 104 R CA 1.121 57.239 56.100 0.030 0.000 0.963 104 R CB -0.687 29.617 30.300 0.006 0.000 0.858 104 R HN 0.285 nan 8.270 nan 0.000 0.435 105 L N 0.428 121.598 121.223 -0.090 0.000 2.017 105 L HA -0.201 4.141 4.340 0.002 0.000 0.208 105 L C 2.391 179.217 176.870 -0.073 0.000 1.073 105 L CA 0.798 55.534 54.840 -0.173 0.000 0.745 105 L CB -0.475 41.329 42.059 -0.426 0.000 0.894 105 L HN 0.188 nan 8.230 nan 0.000 0.432 106 L N 0.362 121.562 121.223 -0.038 0.000 2.017 106 L HA -0.075 4.266 4.340 0.002 0.000 0.208 106 L C 2.395 179.263 176.870 -0.005 0.000 1.073 106 L CA 2.133 56.969 54.840 -0.007 0.000 0.745 106 L CB -1.234 40.834 42.059 0.016 0.000 0.894 106 L HN 0.152 nan 8.230 nan 0.000 0.432 107 G N -0.501 108.311 108.800 0.020 0.000 2.513 107 G HA2 -0.369 3.592 3.960 0.002 0.000 0.219 107 G HA3 -0.369 3.592 3.960 0.002 0.000 0.219 107 G C 1.478 176.408 174.900 0.050 0.000 1.160 107 G CA 1.069 46.193 45.100 0.040 0.000 0.767 107 G HN 0.475 nan 8.290 nan 0.000 0.571 108 N N 0.099 118.833 118.700 0.057 0.000 2.216 108 N HA -0.054 4.687 4.740 0.002 0.000 0.183 108 N C 2.368 177.921 175.510 0.071 0.000 1.017 108 N CA 0.901 53.999 53.050 0.079 0.000 0.861 108 N CB -0.411 38.128 38.487 0.086 0.000 0.986 108 N HN 0.202 nan 8.380 nan 0.000 0.428 109 V N 1.611 121.565 119.914 0.066 0.000 2.287 109 V HA -0.198 3.923 4.120 0.002 0.000 0.248 109 V C 2.405 178.496 176.094 -0.005 0.000 1.053 109 V CA 1.096 63.428 62.300 0.054 0.000 1.027 109 V CB -0.581 31.283 31.823 0.068 0.000 0.646 109 V HN 0.204 nan 8.190 nan 0.000 0.447 110 L N 0.116 121.319 121.223 -0.034 0.000 2.043 110 L HA -0.168 4.173 4.340 0.002 0.000 0.212 110 L C 2.342 179.164 176.870 -0.079 0.000 1.075 110 L CA 1.981 56.770 54.840 -0.086 0.000 0.752 110 L CB -0.616 41.352 42.059 -0.153 0.000 0.891 110 L HN 0.144 nan 8.230 nan 0.000 0.432 111 V N -1.405 118.502 119.914 -0.012 0.000 2.427 111 V HA -0.326 3.796 4.120 0.002 0.000 0.248 111 V C 2.621 178.644 176.094 -0.117 0.000 1.051 111 V CA 1.776 64.078 62.300 0.002 0.000 1.048 111 V CB -0.695 31.230 31.823 0.171 0.000 0.666 111 V HN 0.648 nan 8.190 nan 0.000 0.456 112 C N -0.757 118.520 119.300 -0.038 0.000 2.425 112 C HA -0.091 4.371 4.460 0.002 0.000 0.277 112 C C 2.737 177.687 174.990 -0.066 0.000 1.280 112 C CA 0.789 59.788 59.018 -0.032 0.000 1.744 112 C CB -0.749 27.004 27.740 0.022 0.000 1.989 112 C HN 0.443 nan 8.230 nan 0.000 0.491 113 V N 0.889 120.753 119.914 -0.084 0.000 2.358 113 V HA -0.196 3.925 4.120 0.002 0.000 0.246 113 V C 2.338 178.367 176.094 -0.108 0.000 1.047 113 V CA 1.736 63.993 62.300 -0.071 0.000 1.035 113 V CB -0.610 31.138 31.823 -0.126 0.000 0.658 113 V HN 0.543 nan 8.190 nan 0.000 0.452 114 L N 0.180 121.244 121.223 -0.265 0.000 2.042 114 L HA -0.211 4.130 4.340 0.002 0.000 0.210 114 L C 2.726 179.323 176.870 -0.454 0.000 1.076 114 L CA 1.714 56.349 54.840 -0.341 0.000 0.749 114 L CB -0.826 40.881 42.059 -0.588 0.000 0.893 114 L HN 0.379 nan 8.230 nan 0.000 0.432 115 A N -0.700 121.692 122.820 -0.712 0.000 1.898 115 A HA -0.289 4.032 4.320 0.002 0.000 0.216 115 A C 2.116 179.672 177.584 -0.047 0.000 1.181 115 A CA 1.841 53.633 52.037 -0.410 0.000 0.620 115 A CB -0.924 17.959 19.000 -0.195 0.000 0.819 115 A HN 0.564 nan 8.150 nan 0.000 0.442 116 H N -1.770 117.238 119.070 -0.103 0.000 2.352 116 H HA -0.171 4.387 4.556 0.002 0.000 0.299 116 H C 2.096 177.364 175.328 -0.100 0.000 1.097 116 H CA 2.023 58.032 56.048 -0.066 0.000 1.311 116 H CB -0.121 29.617 29.762 -0.041 0.000 1.377 116 H HN 0.661 nan 8.280 nan 0.000 0.504 117 H N -1.529 117.544 119.070 0.004 0.000 2.372 117 H HA -0.062 4.495 4.556 0.002 0.000 0.301 117 H C 1.115 176.218 175.328 -0.376 0.000 1.065 117 H CA 1.227 57.135 56.048 -0.234 0.000 1.364 117 H CB 0.230 29.682 29.762 -0.517 0.000 1.406 117 H HN 0.400 nan 8.280 nan 0.000 0.521 118 F N 0.175 120.174 119.950 0.082 0.000 2.749 118 F HA 0.165 4.693 4.527 0.002 0.000 0.300 118 F C 1.992 177.838 175.800 0.077 0.000 1.103 118 F CA 0.477 58.522 58.000 0.075 0.000 1.342 118 F CB 0.054 39.113 39.000 0.099 0.000 1.098 118 F HN 0.204 nan 8.300 nan 0.000 0.586 119 G N 1.396 110.305 108.800 0.183 0.000 2.702 119 G HA2 -0.445 3.517 3.960 0.002 0.000 0.342 119 G HA3 -0.445 3.517 3.960 0.002 0.000 0.342 119 G C 1.662 176.672 174.900 0.184 0.000 1.258 119 G CA 0.981 46.156 45.100 0.126 0.000 0.990 119 G HN 0.232 nan 8.290 nan 0.000 0.548 120 K N 0.817 121.297 120.400 0.133 0.000 2.113 120 K HA -0.131 4.190 4.320 0.002 0.000 0.208 120 K C 2.348 179.031 176.600 0.137 0.000 1.047 120 K CA 1.670 58.026 56.287 0.115 0.000 0.928 120 K CB -0.269 32.279 32.500 0.081 0.000 0.716 120 K HN 0.710 nan 8.250 nan 0.000 0.446 121 E N -0.232 120.079 120.200 0.184 0.000 2.347 121 E HA -0.105 4.246 4.350 0.002 0.000 0.196 121 E C -0.003 176.694 176.600 0.162 0.000 1.008 121 E CA 0.058 56.552 56.400 0.157 0.000 0.852 121 E CB 0.055 29.870 29.700 0.192 0.000 0.783 121 E HN 0.075 nan 8.360 nan 0.000 0.505 122 F N 2.334 122.326 119.950 0.070 0.000 2.660 122 F HA 0.077 4.605 4.527 0.002 0.000 0.342 122 F C 0.317 176.144 175.800 0.045 0.000 1.195 122 F CA -0.390 57.636 58.000 0.043 0.000 1.300 122 F CB -0.497 38.552 39.000 0.082 0.000 1.616 122 F HN -0.207 nan 8.300 nan 0.000 0.592 123 T N 0.634 115.124 114.554 -0.107 0.000 2.795 123 T HA 0.091 4.443 4.350 0.002 0.000 0.314 123 T C -1.505 173.075 174.700 -0.200 0.000 1.069 123 T CA -1.189 60.850 62.100 -0.101 0.000 1.071 123 T CB 0.774 69.602 68.868 -0.068 0.000 0.988 123 T HN 0.139 nan 8.240 nan 0.000 0.543 124 P HA -0.030 nan 4.420 nan 0.000 0.215 124 P C -1.429 175.803 177.300 -0.113 0.000 1.157 124 P CA 1.297 64.342 63.100 -0.091 0.000 0.874 124 P CB -1.222 30.458 31.700 -0.033 0.000 0.790 125 P HA -0.088 nan 4.420 nan 0.000 0.217 125 P C 1.634 178.868 177.300 -0.109 0.000 1.150 125 P CA 0.983 64.035 63.100 -0.080 0.000 0.832 125 P CB -0.475 31.191 31.700 -0.057 0.000 0.787 126 V N 0.083 119.893 119.914 -0.173 0.000 2.358 126 V HA -0.265 3.856 4.120 0.002 0.000 0.246 126 V C 2.770 178.709 176.094 -0.257 0.000 1.047 126 V CA 1.908 64.097 62.300 -0.185 0.000 1.035 126 V CB -1.239 30.439 31.823 -0.240 0.000 0.658 126 V HN 0.188 nan 8.190 nan 0.000 0.452 127 Q N 0.159 119.637 119.800 -0.537 0.000 2.061 127 Q HA -0.244 4.097 4.340 0.002 0.000 0.204 127 Q C 2.288 178.278 176.000 -0.018 0.000 0.984 127 Q CA 2.226 57.801 55.803 -0.381 0.000 0.846 127 Q CB -0.343 28.229 28.738 -0.277 0.000 0.902 127 Q HN 0.603 nan 8.270 nan 0.000 0.421 128 A N 0.917 123.714 122.820 -0.039 0.000 1.917 128 A HA -0.215 4.106 4.320 0.002 0.000 0.219 128 A C 2.323 179.918 177.584 0.019 0.000 1.182 128 A CA 2.065 54.106 52.037 0.007 0.000 0.633 128 A CB -1.189 17.804 19.000 -0.012 0.000 0.819 128 A HN 0.614 nan 8.150 nan 0.000 0.448 129 A N -1.656 121.161 122.820 -0.005 0.000 1.883 129 A HA -0.124 4.197 4.320 0.002 0.000 0.217 129 A C 2.115 179.671 177.584 -0.046 0.000 1.186 129 A CA 1.660 53.668 52.037 -0.049 0.000 0.624 129 A CB -0.851 18.094 19.000 -0.091 0.000 0.822 129 A HN 0.600 nan 8.150 nan 0.000 0.444 130 Y N 0.269 120.591 120.300 0.037 0.000 2.293 130 Y HA -0.200 4.352 4.550 0.002 0.000 0.291 130 Y C 2.857 178.830 175.900 0.122 0.000 1.137 130 Y CA 1.695 59.869 58.100 0.123 0.000 1.202 130 Y CB -0.019 38.592 38.460 0.252 0.000 0.990 130 Y HN 0.346 nan 8.280 nan 0.000 0.537 131 Q N 0.468 120.401 119.800 0.222 0.000 2.124 131 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 131 Q C 1.978 178.036 176.000 0.097 0.000 0.977 131 Q CA 1.370 57.267 55.803 0.156 0.000 0.850 131 Q CB -0.286 28.524 28.738 0.121 0.000 0.901 131 Q HN 0.532 nan 8.270 nan 0.000 0.429 132 K N 0.133 120.565 120.400 0.054 0.000 2.057 132 K HA -0.074 4.248 4.320 0.002 0.000 0.207 132 K C 2.251 178.854 176.600 0.005 0.000 1.049 132 K CA 1.168 57.467 56.287 0.021 0.000 0.931 132 K CB -0.109 32.388 32.500 -0.006 0.000 0.714 132 K HN -0.014 nan 8.250 nan 0.000 0.440 133 V N 1.159 121.061 119.914 -0.020 0.000 2.295 133 V HA -0.217 3.904 4.120 0.002 0.000 0.246 133 V C 2.297 178.415 176.094 0.040 0.000 1.049 133 V CA 1.487 63.756 62.300 -0.053 0.000 1.024 133 V CB -0.319 31.413 31.823 -0.152 0.000 0.648 133 V HN 0.088 nan 8.190 nan 0.000 0.447 134 V N 0.110 120.116 119.914 0.153 0.000 2.407 134 V HA -0.247 3.875 4.120 0.002 0.000 0.248 134 V C 2.634 178.790 176.094 0.104 0.000 1.055 134 V CA 2.006 64.427 62.300 0.201 0.000 1.049 134 V CB -0.849 31.105 31.823 0.218 0.000 0.662 134 V HN 0.568 nan 8.190 nan 0.000 0.455 135 A N 0.094 122.958 122.820 0.073 0.000 1.930 135 A HA -0.023 4.299 4.320 0.002 0.000 0.217 135 A C 2.392 179.987 177.584 0.019 0.000 1.175 135 A CA 1.687 53.752 52.037 0.046 0.000 0.627 135 A CB -1.038 17.988 19.000 0.044 0.000 0.815 135 A HN 0.519 nan 8.150 nan 0.000 0.443 136 G N -0.503 108.299 108.800 0.004 0.000 2.418 136 G HA2 -0.091 3.871 3.960 0.002 0.000 0.217 136 G HA3 -0.091 3.871 3.960 0.002 0.000 0.217 136 G C 1.491 176.369 174.900 -0.037 0.000 1.158 136 G CA 1.214 46.304 45.100 -0.017 0.000 0.771 136 G HN 0.296 nan 8.290 nan 0.000 0.545 137 V N 1.563 121.440 119.914 -0.061 0.000 2.343 137 V HA -0.125 3.997 4.120 0.002 0.000 0.247 137 V C 3.328 179.288 176.094 -0.223 0.000 1.051 137 V CA 1.973 64.178 62.300 -0.159 0.000 1.036 137 V CB -0.874 30.832 31.823 -0.194 0.000 0.654 137 V HN 0.475 nan 8.190 nan 0.000 0.451 138 A N 0.561 123.317 122.820 -0.106 0.000 1.865 138 A HA -0.316 4.006 4.320 0.002 0.000 0.217 138 A C 2.035 179.590 177.584 -0.047 0.000 1.191 138 A CA 2.538 54.537 52.037 -0.064 0.000 0.623 138 A CB -0.979 18.054 19.000 0.055 0.000 0.826 138 A HN 0.698 nan 8.150 nan 0.000 0.444 139 N N -0.073 118.618 118.700 -0.014 0.000 2.166 139 N HA -0.049 4.692 4.740 0.002 0.000 0.186 139 N C 1.885 177.413 175.510 0.030 0.000 1.019 139 N CA 0.982 54.043 53.050 0.019 0.000 0.856 139 N CB -0.236 38.266 38.487 0.024 0.000 0.993 139 N HN 0.528 nan 8.380 nan 0.000 0.426 140 A N 1.027 123.837 122.820 -0.017 0.000 1.898 140 A HA -0.030 4.291 4.320 0.002 0.000 0.216 140 A C 2.068 179.662 177.584 0.016 0.000 1.181 140 A CA 0.889 52.937 52.037 0.018 0.000 0.620 140 A CB -0.572 18.474 19.000 0.076 0.000 0.819 140 A HN 0.183 nan 8.150 nan 0.000 0.442 141 L N -0.953 120.148 121.223 -0.203 0.000 2.275 141 L HA -0.097 4.244 4.340 0.002 0.000 0.215 141 L C 2.649 179.539 176.870 0.034 0.000 1.119 141 L CA 0.750 55.389 54.840 -0.335 0.000 0.790 141 L CB -0.185 41.203 42.059 -1.120 0.000 0.919 141 L HN 0.443 nan 8.230 nan 0.000 0.443 142 A N -2.094 120.781 122.820 0.092 0.000 2.238 142 A HA -0.116 4.205 4.320 0.002 0.000 0.210 142 A C 2.066 179.801 177.584 0.251 0.000 1.179 142 A CA 0.146 52.240 52.037 0.095 0.000 0.827 142 A CB -0.639 18.343 19.000 -0.030 0.000 0.856 142 A HN 0.411 nan 8.150 nan 0.000 0.488 143 H N 0.422 119.588 119.070 0.160 0.000 2.387 143 H HA -0.003 4.554 4.556 0.002 0.000 0.299 143 H C 0.632 176.072 175.328 0.187 0.000 1.090 143 H CA 1.293 57.425 56.048 0.140 0.000 1.332 143 H CB 0.265 30.082 29.762 0.092 0.000 1.386 143 H HN 0.188 nan 8.280 nan 0.000 0.516 144 K N 0.725 121.249 120.400 0.206 0.000 2.437 144 K HA 0.015 4.337 4.320 0.002 0.000 0.198 144 K C -0.501 176.183 176.600 0.140 0.000 1.024 144 K CA -0.220 56.137 56.287 0.117 0.000 1.148 144 K CB -0.306 32.279 32.500 0.142 0.000 0.860 144 K HN 0.209 nan 8.250 nan 0.000 0.515 145 Y N 1.716 122.026 120.300 0.016 0.000 2.480 145 Y HA 0.005 4.556 4.550 0.002 0.000 0.338 145 Y C 1.171 177.064 175.900 -0.012 0.000 1.220 145 Y CA 0.173 58.251 58.100 -0.038 0.000 1.430 145 Y CB 0.403 38.860 38.460 -0.004 0.000 1.311 145 Y HN 0.299 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.137 119.070 0.112 0.000 2.539 146 H HA 0.000 4.557 4.556 0.002 0.000 0.296 146 H CA 0.000 56.087 56.048 0.064 0.000 1.023 146 H CB 0.000 29.773 29.762 0.019 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496