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 1dxv_1_B DATA FIRST_RESID 1 DATA SEQUENCE AHLTPEEKSA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.608 177.584 0.040 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 H N -1.899 117.151 119.070 -0.034 0.000 3.322 2 H HA -0.018 4.539 4.556 0.001 0.000 0.259 2 H C -1.085 174.221 175.328 -0.037 0.000 1.286 2 H CA -0.064 55.966 56.048 -0.031 0.000 1.304 2 H CB -2.782 26.967 29.762 -0.022 0.000 1.218 2 H HN 0.367 nan 8.280 nan 0.000 0.386 3 L N 1.967 123.230 121.223 0.067 0.000 2.265 3 L HA 0.514 4.857 4.340 0.005 0.000 0.288 3 L C 1.224 178.085 176.870 -0.015 0.000 1.058 3 L CA 0.365 55.202 54.840 -0.004 0.000 0.809 3 L CB 1.462 43.497 42.059 -0.040 0.000 1.179 3 L HN 0.617 nan 8.230 nan 0.000 0.429 4 T N 0.786 115.324 114.554 -0.027 0.000 2.766 4 T HA 0.224 4.577 4.350 0.005 0.000 0.295 4 T C -1.772 172.908 174.700 -0.034 0.000 1.024 4 T CA -1.356 60.728 62.100 -0.026 0.000 1.018 4 T CB 0.627 69.477 68.868 -0.030 0.000 1.002 4 T HN 0.385 nan 8.240 nan 0.000 0.532 5 P HA -0.039 nan 4.420 nan 0.000 0.216 5 P C 1.263 178.541 177.300 -0.037 0.000 1.150 5 P CA 0.986 64.066 63.100 -0.033 0.000 0.837 5 P CB -0.013 31.671 31.700 -0.026 0.000 0.786 6 E N 0.073 120.253 120.200 -0.034 0.000 2.097 6 E HA -0.205 4.148 4.350 0.005 0.000 0.196 6 E C 1.973 178.548 176.600 -0.042 0.000 1.000 6 E CA 1.347 57.728 56.400 -0.033 0.000 0.804 6 E CB -0.730 28.952 29.700 -0.031 0.000 0.740 6 E HN 0.440 nan 8.360 nan 0.000 0.454 7 E N 0.400 120.569 120.200 -0.052 0.000 2.046 7 E HA -0.114 4.239 4.350 0.005 0.000 0.190 7 E C 1.938 178.482 176.600 -0.093 0.000 0.982 7 E CA 0.805 57.162 56.400 -0.071 0.000 0.800 7 E CB -0.012 29.645 29.700 -0.071 0.000 0.756 7 E HN 0.158 nan 8.360 nan 0.000 0.449 8 K N 0.695 121.044 120.400 -0.085 0.000 2.063 8 K HA -0.140 4.183 4.320 0.005 0.000 0.208 8 K C 2.486 179.034 176.600 -0.087 0.000 1.048 8 K CA 1.633 57.859 56.287 -0.102 0.000 0.928 8 K CB -0.212 32.238 32.500 -0.083 0.000 0.713 8 K HN 0.102 nan 8.250 nan 0.000 0.442 9 S N 1.118 116.784 115.700 -0.057 0.000 2.368 9 S HA -0.075 4.398 4.470 0.005 0.000 0.224 9 S C 2.336 176.924 174.600 -0.020 0.000 1.029 9 S CA 0.892 59.073 58.200 -0.033 0.000 0.988 9 S CB -0.275 62.910 63.200 -0.024 0.000 0.838 9 S HN 0.300 nan 8.310 nan 0.000 0.462 10 A N 1.226 124.028 122.820 -0.029 0.000 2.019 10 A HA 0.109 4.431 4.320 0.005 0.000 0.219 10 A C 2.323 179.924 177.584 0.028 0.000 1.164 10 A CA 1.453 53.489 52.037 -0.002 0.000 0.644 10 A CB -0.873 18.118 19.000 -0.015 0.000 0.805 10 A HN 0.441 nan 8.150 nan 0.000 0.449 11 V N -0.526 119.342 119.914 -0.076 0.000 2.302 11 V HA -0.175 3.948 4.120 0.005 0.000 0.243 11 V C 2.752 178.881 176.094 0.058 0.000 1.036 11 V CA 2.369 64.555 62.300 -0.190 0.000 1.020 11 V CB -1.191 30.347 31.823 -0.475 0.000 0.657 11 V HN 0.600 nan 8.190 nan 0.000 0.453 12 T N 0.778 115.340 114.554 0.014 0.000 2.684 12 T HA -0.217 4.136 4.350 0.005 0.000 0.267 12 T C 2.055 176.842 174.700 0.146 0.000 1.036 12 T CA 1.713 63.861 62.100 0.080 0.000 1.148 12 T CB -0.556 68.320 68.868 0.014 0.000 0.863 12 T HN 0.542 nan 8.240 nan 0.000 0.436 13 A N 1.594 124.470 122.820 0.094 0.000 1.851 13 A HA -0.037 4.286 4.320 0.005 0.000 0.216 13 A C 2.349 179.981 177.584 0.080 0.000 1.195 13 A CA 1.337 53.419 52.037 0.073 0.000 0.622 13 A CB -1.059 17.964 19.000 0.039 0.000 0.831 13 A HN 0.440 nan 8.150 nan 0.000 0.444 14 L N -1.450 119.829 121.223 0.093 0.000 2.083 14 L HA -0.180 4.163 4.340 0.005 0.000 0.209 14 L C 2.508 179.417 176.870 0.066 0.000 1.083 14 L CA 1.663 56.477 54.840 -0.043 0.000 0.752 14 L CB -0.475 41.575 42.059 -0.016 0.000 0.899 14 L HN 0.802 nan 8.230 nan 0.000 0.433 15 W N 0.772 122.137 121.300 0.109 0.000 2.374 15 W HA -0.156 4.507 4.660 0.005 0.000 0.288 15 W C 1.882 178.471 176.519 0.116 0.000 1.218 15 W CA 1.328 58.770 57.345 0.162 0.000 1.245 15 W CB -0.239 29.347 29.460 0.210 0.000 1.126 15 W HN 0.259 nan 8.180 nan 0.000 0.545 16 G N 0.584 109.492 108.800 0.179 0.000 2.498 16 G HA2 -0.265 3.698 3.960 0.005 0.000 0.219 16 G HA3 -0.265 3.698 3.960 0.005 0.000 0.219 16 G C 1.451 176.364 174.900 0.022 0.000 1.119 16 G CA 0.581 45.733 45.100 0.086 0.000 0.766 16 G HN 0.267 nan 8.290 nan 0.000 0.552 17 K N -0.273 120.143 120.400 0.026 0.000 2.374 17 K HA 0.226 4.549 4.320 0.005 0.000 0.196 17 K C 0.098 176.764 176.600 0.109 0.000 1.023 17 K CA -0.286 56.062 56.287 0.102 0.000 1.103 17 K CB 1.023 33.662 32.500 0.231 0.000 0.848 17 K HN 0.119 nan 8.250 nan 0.000 0.528 18 V N 2.804 122.662 119.914 -0.094 0.000 2.583 18 V HA 0.021 4.144 4.120 0.005 0.000 0.287 18 V C 0.164 176.104 176.094 -0.258 0.000 1.051 18 V CA -0.759 61.383 62.300 -0.262 0.000 1.010 18 V CB 1.080 32.399 31.823 -0.840 0.000 0.988 18 V HN 0.233 nan 8.190 nan 0.000 0.478 19 N N 4.505 123.095 118.700 -0.182 0.000 2.469 19 N HA 0.127 4.869 4.740 0.005 0.000 0.239 19 N C 0.730 176.143 175.510 -0.162 0.000 1.053 19 N CA -0.030 52.946 53.050 -0.124 0.000 0.937 19 N CB 1.538 39.986 38.487 -0.064 0.000 1.163 19 N HN 0.372 nan 8.380 nan 0.000 0.509 20 V N 3.169 122.997 119.914 -0.143 0.000 2.332 20 V HA -0.233 3.890 4.120 0.005 0.000 0.248 20 V C 1.500 177.575 176.094 -0.031 0.000 1.055 20 V CA 1.713 63.967 62.300 -0.077 0.000 1.038 20 V CB -0.364 31.489 31.823 0.050 0.000 0.651 20 V HN 0.566 nan 8.190 nan 0.000 0.450 21 D N -0.418 119.969 120.400 -0.021 0.000 2.097 21 D HA -0.177 4.466 4.640 0.005 0.000 0.195 21 D C 2.197 178.480 176.300 -0.028 0.000 0.989 21 D CA 1.635 55.629 54.000 -0.011 0.000 0.827 21 D CB -0.175 40.622 40.800 -0.005 0.000 0.966 21 D HN 0.646 nan 8.370 nan 0.000 0.456 22 E N 0.373 120.549 120.200 -0.039 0.000 2.031 22 E HA -0.148 4.205 4.350 0.005 0.000 0.193 22 E C 2.047 178.610 176.600 -0.061 0.000 0.994 22 E CA 1.048 57.428 56.400 -0.032 0.000 0.800 22 E CB 0.011 29.707 29.700 -0.007 0.000 0.752 22 E HN -0.005 nan 8.360 nan 0.000 0.447 23 V N 0.930 120.762 119.914 -0.137 0.000 2.407 23 V HA -0.198 3.925 4.120 0.005 0.000 0.248 23 V C 2.368 178.387 176.094 -0.124 0.000 1.055 23 V CA 1.853 64.017 62.300 -0.226 0.000 1.049 23 V CB -0.909 30.693 31.823 -0.368 0.000 0.662 23 V HN 0.550 nan 8.190 nan 0.000 0.455 24 G N 0.143 108.901 108.800 -0.070 0.000 2.433 24 G HA2 -0.169 3.794 3.960 0.005 0.000 0.216 24 G HA3 -0.169 3.794 3.960 0.005 0.000 0.216 24 G C 1.649 176.527 174.900 -0.037 0.000 1.186 24 G CA 0.932 46.011 45.100 -0.035 0.000 0.779 24 G HN 0.570 nan 8.290 nan 0.000 0.543 25 G N 0.155 108.936 108.800 -0.031 0.000 2.418 25 G HA2 -0.155 3.807 3.960 0.005 0.000 0.217 25 G HA3 -0.155 3.807 3.960 0.005 0.000 0.217 25 G C 1.641 176.524 174.900 -0.028 0.000 1.158 25 G CA 1.106 46.192 45.100 -0.023 0.000 0.771 25 G HN 0.392 nan 8.290 nan 0.000 0.545 26 E N 0.594 120.774 120.200 -0.034 0.000 2.051 26 E HA -0.099 4.254 4.350 0.005 0.000 0.192 26 E C 2.974 179.547 176.600 -0.045 0.000 0.991 26 E CA 1.079 57.461 56.400 -0.029 0.000 0.799 26 E CB -0.270 29.419 29.700 -0.018 0.000 0.748 26 E HN 0.332 nan 8.360 nan 0.000 0.449 27 A N 0.990 123.773 122.820 -0.061 0.000 1.873 27 A HA -0.162 4.161 4.320 0.005 0.000 0.215 27 A C 2.207 179.769 177.584 -0.037 0.000 1.186 27 A CA 1.133 53.134 52.037 -0.059 0.000 0.616 27 A CB -0.599 18.351 19.000 -0.083 0.000 0.823 27 A HN 0.249 nan 8.150 nan 0.000 0.442 28 L N 0.007 121.210 121.223 -0.034 0.000 2.056 28 L HA 0.017 4.360 4.340 0.005 0.000 0.207 28 L C 2.454 179.296 176.870 -0.045 0.000 1.078 28 L CA 2.179 57.001 54.840 -0.030 0.000 0.749 28 L CB -0.981 41.061 42.059 -0.028 0.000 0.901 28 L HN 0.319 nan 8.230 nan 0.000 0.433 29 G N -0.978 107.797 108.800 -0.041 0.000 2.418 29 G HA2 -0.268 3.695 3.960 0.005 0.000 0.217 29 G HA3 -0.268 3.695 3.960 0.005 0.000 0.217 29 G C 1.790 176.660 174.900 -0.050 0.000 1.158 29 G CA 0.749 45.824 45.100 -0.042 0.000 0.771 29 G HN 0.349 nan 8.290 nan 0.000 0.545 30 R N -0.658 119.810 120.500 -0.053 0.000 2.092 30 R HA 0.032 4.375 4.340 0.005 0.000 0.231 30 R C 2.502 178.759 176.300 -0.071 0.000 1.119 30 R CA 0.980 57.037 56.100 -0.073 0.000 0.970 30 R CB -0.431 29.825 30.300 -0.074 0.000 0.864 30 R HN 0.383 nan 8.270 nan 0.000 0.440 31 L N 0.733 121.944 121.223 -0.019 0.000 2.012 31 L HA -0.173 4.170 4.340 0.005 0.000 0.210 31 L C 1.769 178.629 176.870 -0.017 0.000 1.073 31 L CA 1.685 56.551 54.840 0.044 0.000 0.748 31 L CB -0.306 41.791 42.059 0.065 0.000 0.891 31 L HN 0.067 nan 8.230 nan 0.000 0.431 32 L N -1.415 119.787 121.223 -0.034 0.000 2.201 32 L HA -0.105 4.238 4.340 0.005 0.000 0.212 32 L C 2.303 179.126 176.870 -0.078 0.000 1.105 32 L CA 1.126 55.943 54.840 -0.037 0.000 0.775 32 L CB -0.767 41.276 42.059 -0.027 0.000 0.913 32 L HN 0.118 nan 8.230 nan 0.000 0.440 33 V N -1.946 117.906 119.914 -0.103 0.000 2.379 33 V HA -0.127 3.996 4.120 0.005 0.000 0.243 33 V C 2.257 178.226 176.094 -0.209 0.000 1.035 33 V CA 1.068 63.295 62.300 -0.122 0.000 1.035 33 V CB -0.021 31.739 31.823 -0.105 0.000 0.673 33 V HN 0.167 nan 8.190 nan 0.000 0.457 34 V N -1.408 118.313 119.914 -0.321 0.000 2.453 34 V HA -0.113 4.010 4.120 0.005 0.000 0.247 34 V C 0.748 176.311 176.094 -0.884 0.000 1.048 34 V CA 1.331 63.268 62.300 -0.605 0.000 1.049 34 V CB -0.563 30.825 31.823 -0.724 0.000 0.672 34 V HN 0.597 nan 8.190 nan 0.000 0.457 35 Y N 0.148 120.197 120.300 -0.419 0.000 2.837 35 Y HA 0.402 4.964 4.550 0.020 0.000 0.356 35 Y C -1.778 173.618 175.900 -0.839 0.000 1.035 35 Y CA -3.140 54.355 58.100 -1.008 0.000 1.165 35 Y CB 0.440 38.235 38.460 -1.108 0.000 1.147 35 Y HN 0.152 nan 8.280 nan 0.000 0.628 36 P HA -0.181 nan 4.420 nan 0.000 0.223 36 P C 1.186 178.511 177.300 0.043 0.000 1.144 36 P CA 1.414 64.475 63.100 -0.066 0.000 0.783 36 P CB -0.089 31.634 31.700 0.038 0.000 0.771 37 W N 0.856 122.209 121.300 0.088 0.000 2.421 37 W HA -0.090 4.565 4.660 -0.009 0.000 0.270 37 W C 1.583 178.122 176.519 0.034 0.000 1.233 37 W CA 1.485 58.852 57.345 0.036 0.000 1.226 37 W CB -2.478 26.997 29.460 0.026 0.000 1.121 37 W HN -0.051 nan 8.180 nan 0.000 0.579 38 T N -1.570 112.938 114.554 -0.077 0.000 3.051 38 T HA -0.141 4.212 4.350 0.005 0.000 0.269 38 T C 1.494 176.345 174.700 0.252 0.000 1.127 38 T CA 1.371 63.544 62.100 0.121 0.000 1.107 38 T CB -0.502 68.415 68.868 0.081 0.000 0.898 38 T HN 0.469 nan 8.240 nan 0.000 0.517 39 Q N 0.991 120.879 119.800 0.147 0.000 2.364 39 Q HA -0.062 4.281 4.340 0.005 0.000 0.207 39 Q C 2.551 178.567 176.000 0.026 0.000 0.970 39 Q CA 0.913 56.827 55.803 0.186 0.000 0.888 39 Q CB -0.294 28.506 28.738 0.103 0.000 0.951 39 Q HN 0.745 nan 8.270 nan 0.000 0.469 40 R N 0.185 120.594 120.500 -0.152 0.000 2.170 40 R HA -0.178 4.165 4.340 0.005 0.000 0.242 40 R C 0.991 176.957 176.300 -0.555 0.000 1.145 40 R CA 1.634 57.507 56.100 -0.377 0.000 0.984 40 R CB -0.450 29.548 30.300 -0.503 0.000 0.869 40 R HN 0.218 nan 8.270 nan 0.000 0.455 41 F N -0.375 119.304 119.950 -0.452 0.000 2.743 41 F HA 0.216 4.742 4.527 -0.001 0.000 0.297 41 F C 0.671 175.880 175.800 -0.985 0.000 1.131 41 F CA 0.062 57.591 58.000 -0.784 0.000 1.426 41 F CB 0.237 38.527 39.000 -1.183 0.000 1.116 41 F HN -0.113 nan 8.300 nan 0.000 0.583 42 F N 0.279 120.100 119.950 -0.216 0.000 2.772 42 F HA 0.207 4.735 4.527 0.002 0.000 0.302 42 F C 1.536 177.158 175.800 -0.295 0.000 1.136 42 F CA -0.845 56.807 58.000 -0.580 0.000 1.322 42 F CB -0.850 37.669 39.000 -0.802 0.000 0.967 42 F HN 0.044 nan 8.300 nan 0.000 0.513 43 E N -0.365 119.810 120.200 -0.042 0.000 2.338 43 E HA -0.158 4.195 4.350 0.005 0.000 0.197 43 E C 1.784 178.449 176.600 0.110 0.000 1.007 43 E CA 1.363 57.786 56.400 0.037 0.000 0.849 43 E CB -0.358 29.347 29.700 0.009 0.000 0.774 43 E HN 0.436 nan 8.360 nan 0.000 0.506 44 S N 0.097 115.889 115.700 0.153 0.000 2.607 44 S HA 0.006 4.479 4.470 0.005 0.000 0.224 44 S C 1.270 176.122 174.600 0.421 0.000 0.969 44 S CA -0.127 58.218 58.200 0.242 0.000 0.927 44 S CB -0.304 63.032 63.200 0.227 0.000 0.772 44 S HN 0.072 nan 8.310 nan 0.000 0.533 45 F N 2.621 122.636 119.950 0.107 0.000 2.780 45 F HA 0.409 4.941 4.527 0.007 0.000 0.299 45 F C 1.934 177.769 175.800 0.059 0.000 1.146 45 F CA -0.433 57.621 58.000 0.089 0.000 1.428 45 F CB -0.680 38.383 39.000 0.106 0.000 1.115 45 F HN 0.489 nan 8.300 nan 0.000 0.583 46 G N 0.024 108.966 108.800 0.236 0.000 2.503 46 G HA2 -0.255 3.708 3.960 0.005 0.000 0.235 46 G HA3 -0.255 3.708 3.960 0.005 0.000 0.235 46 G C -0.707 174.264 174.900 0.118 0.000 1.179 46 G CA -0.332 44.850 45.100 0.136 0.000 0.944 46 G HN 0.142 nan 8.290 nan 0.000 0.580 47 D N 1.376 121.827 120.400 0.086 0.000 2.363 47 D HA 0.437 5.080 4.640 0.005 0.000 0.263 47 D C 1.203 177.545 176.300 0.070 0.000 1.258 47 D CA 0.256 54.295 54.000 0.065 0.000 0.907 47 D CB 0.099 40.926 40.800 0.044 0.000 1.107 47 D HN 0.455 nan 8.370 nan 0.000 0.495 48 L N 2.992 124.253 121.223 0.065 0.000 3.267 48 L HA 0.059 4.402 4.340 0.005 0.000 0.289 48 L C 1.934 178.825 176.870 0.036 0.000 1.260 48 L CA -0.151 54.722 54.840 0.056 0.000 1.034 48 L CB 0.192 42.295 42.059 0.074 0.000 1.413 48 L HN 0.349 nan 8.230 nan 0.000 0.594 49 S N -0.577 115.141 115.700 0.031 0.000 2.399 49 S HA -0.079 4.394 4.470 0.005 0.000 0.231 49 S C 1.044 175.652 174.600 0.013 0.000 1.022 49 S CA 1.252 59.466 58.200 0.022 0.000 0.983 49 S CB -0.375 62.837 63.200 0.020 0.000 0.803 49 S HN 0.530 nan 8.310 nan 0.000 0.480 50 T N -3.858 110.701 114.554 0.010 0.000 2.841 50 T HA 0.599 4.952 4.350 0.005 0.000 0.296 50 T C -2.786 171.911 174.700 -0.006 0.000 1.166 50 T CA -1.662 60.438 62.100 0.000 0.000 1.007 50 T CB 1.360 70.228 68.868 -0.000 0.000 1.253 50 T HN -0.192 nan 8.240 nan 0.000 0.511 51 P HA -0.051 nan 4.420 nan 0.000 0.215 51 P C 1.063 178.351 177.300 -0.019 0.000 1.153 51 P CA 1.072 64.157 63.100 -0.025 0.000 0.853 51 P CB 0.003 31.682 31.700 -0.035 0.000 0.788 52 D N -0.667 119.724 120.400 -0.015 0.000 2.097 52 D HA -0.132 4.510 4.640 0.005 0.000 0.195 52 D C 1.990 178.287 176.300 -0.005 0.000 0.989 52 D CA 1.662 55.656 54.000 -0.011 0.000 0.827 52 D CB -0.589 40.205 40.800 -0.010 0.000 0.966 52 D HN 0.066 nan 8.370 nan 0.000 0.456 53 A N 0.767 123.588 122.820 0.001 0.000 1.902 53 A HA -0.118 4.205 4.320 0.005 0.000 0.217 53 A C 2.579 180.172 177.584 0.015 0.000 1.181 53 A CA 1.123 53.166 52.037 0.010 0.000 0.623 53 A CB -0.677 18.333 19.000 0.016 0.000 0.818 53 A HN 0.131 nan 8.150 nan 0.000 0.443 54 V N 0.102 120.022 119.914 0.010 0.000 2.237 54 V HA -0.287 3.836 4.120 0.005 0.000 0.245 54 V C 2.656 178.752 176.094 0.004 0.000 1.046 54 V CA 2.031 64.339 62.300 0.012 0.000 1.007 54 V CB -0.720 31.102 31.823 -0.002 0.000 0.638 54 V HN 0.503 nan 8.190 nan 0.000 0.445 55 M N 0.648 120.243 119.600 -0.008 0.000 2.202 55 M HA -0.088 4.395 4.480 0.005 0.000 0.262 55 M C 2.063 178.358 176.300 -0.009 0.000 1.063 55 M CA 1.995 57.287 55.300 -0.013 0.000 1.097 55 M CB -1.678 30.911 32.600 -0.019 0.000 1.382 55 M HN 0.468 nan 8.290 nan 0.000 0.413 56 G N -0.340 108.457 108.800 -0.005 0.000 3.088 56 G HA2 -0.064 3.899 3.960 0.005 0.000 0.217 56 G HA3 -0.064 3.899 3.960 0.005 0.000 0.217 56 G C 0.615 175.513 174.900 -0.004 0.000 1.159 56 G CA -0.278 44.819 45.100 -0.005 0.000 0.760 56 G HN 0.386 nan 8.290 nan 0.000 0.550 57 N N 1.595 120.298 118.700 0.004 0.000 2.452 57 N HA 0.082 4.825 4.740 0.005 0.000 0.266 57 N C -1.083 174.414 175.510 -0.022 0.000 1.209 57 N CA -1.437 51.617 53.050 0.006 0.000 0.929 57 N CB 2.132 40.646 38.487 0.045 0.000 1.063 57 N HN -0.017 nan 8.380 nan 0.000 0.472 58 P HA -0.107 nan 4.420 nan 0.000 0.218 58 P C 0.606 177.832 177.300 -0.123 0.000 1.149 58 P CA 1.308 64.369 63.100 -0.064 0.000 0.817 58 P CB 0.544 32.209 31.700 -0.057 0.000 0.785 59 K N -0.347 119.926 120.400 -0.211 0.000 2.103 59 K HA -0.022 4.301 4.320 0.005 0.000 0.204 59 K C 2.146 178.492 176.600 -0.424 0.000 1.052 59 K CA 0.733 56.709 56.287 -0.519 0.000 0.945 59 K CB -0.919 31.016 32.500 -0.941 0.000 0.722 59 K HN -0.077 nan 8.250 nan 0.000 0.443 60 V N 1.652 121.511 119.914 -0.092 0.000 2.295 60 V HA -0.295 3.828 4.120 0.005 0.000 0.246 60 V C 1.893 178.008 176.094 0.035 0.000 1.049 60 V CA 1.771 64.127 62.300 0.093 0.000 1.024 60 V CB -0.359 31.510 31.823 0.078 0.000 0.648 60 V HN 0.291 nan 8.190 nan 0.000 0.447 61 K N 0.419 120.812 120.400 -0.011 0.000 2.032 61 K HA -0.165 4.158 4.320 0.005 0.000 0.209 61 K C 2.305 178.902 176.600 -0.005 0.000 1.048 61 K CA 1.606 57.886 56.287 -0.012 0.000 0.927 61 K CB -0.483 32.005 32.500 -0.022 0.000 0.712 61 K HN 0.476 nan 8.250 nan 0.000 0.441 62 A N 0.968 123.773 122.820 -0.025 0.000 1.902 62 A HA -0.219 4.104 4.320 0.005 0.000 0.217 62 A C 1.984 179.603 177.584 0.058 0.000 1.181 62 A CA 1.780 53.813 52.037 -0.006 0.000 0.623 62 A CB -0.714 18.256 19.000 -0.051 0.000 0.818 62 A HN 0.349 nan 8.150 nan 0.000 0.443 63 H N -0.347 118.724 119.070 0.002 0.000 2.357 63 H HA -0.002 4.556 4.556 0.003 0.000 0.301 63 H C 2.210 177.592 175.328 0.090 0.000 1.082 63 H CA 1.708 57.825 56.048 0.115 0.000 1.342 63 H CB -0.584 29.353 29.762 0.292 0.000 1.389 63 H HN 0.346 nan 8.280 nan 0.000 0.511 64 G N 0.137 108.945 108.800 0.013 0.000 2.442 64 G HA2 -0.301 3.662 3.960 0.005 0.000 0.219 64 G HA3 -0.301 3.662 3.960 0.005 0.000 0.219 64 G C 1.760 176.638 174.900 -0.037 0.000 1.141 64 G CA 0.892 45.969 45.100 -0.040 0.000 0.763 64 G HN 0.356 nan 8.290 nan 0.000 0.554 65 K N 0.174 120.566 120.400 -0.013 0.000 2.032 65 K HA -0.066 4.257 4.320 0.005 0.000 0.209 65 K C 2.458 179.071 176.600 0.022 0.000 1.048 65 K CA 1.578 57.872 56.287 0.012 0.000 0.927 65 K CB -0.146 32.363 32.500 0.016 0.000 0.712 65 K HN 0.299 nan 8.250 nan 0.000 0.441 66 K N 0.399 120.795 120.400 -0.007 0.000 2.026 66 K HA -0.133 4.190 4.320 0.005 0.000 0.208 66 K C 1.881 178.482 176.600 0.002 0.000 1.048 66 K CA 1.416 57.707 56.287 0.005 0.000 0.929 66 K CB -0.004 32.497 32.500 0.001 0.000 0.713 66 K HN -0.043 nan 8.250 nan 0.000 0.439 67 V N 1.780 121.633 119.914 -0.102 0.000 2.261 67 V HA -0.245 3.878 4.120 0.005 0.000 0.246 67 V C 2.371 178.520 176.094 0.092 0.000 1.047 67 V CA 1.366 63.645 62.300 -0.035 0.000 1.015 67 V CB -0.352 31.398 31.823 -0.122 0.000 0.642 67 V HN 0.427 nan 8.190 nan 0.000 0.446 68 L N 0.462 121.738 121.223 0.089 0.000 2.275 68 L HA -0.039 4.304 4.340 0.005 0.000 0.215 68 L C 2.392 179.448 176.870 0.310 0.000 1.119 68 L CA 1.867 56.831 54.840 0.205 0.000 0.790 68 L CB -1.343 40.800 42.059 0.140 0.000 0.919 68 L HN 0.477 nan 8.230 nan 0.000 0.443 69 G N -0.785 108.141 108.800 0.211 0.000 2.402 69 G HA2 -0.205 3.758 3.960 0.005 0.000 0.216 69 G HA3 -0.205 3.758 3.960 0.005 0.000 0.216 69 G C 1.714 176.744 174.900 0.216 0.000 1.162 69 G CA 0.725 45.949 45.100 0.206 0.000 0.777 69 G HN 0.480 nan 8.290 nan 0.000 0.539 70 A N 0.465 123.412 122.820 0.212 0.000 1.898 70 A HA 0.081 4.404 4.320 0.005 0.000 0.216 70 A C 2.149 179.921 177.584 0.312 0.000 1.181 70 A CA 1.510 53.690 52.037 0.238 0.000 0.620 70 A CB -0.578 18.579 19.000 0.263 0.000 0.819 70 A HN 0.400 nan 8.150 nan 0.000 0.442 71 F N 0.845 120.892 119.950 0.161 0.000 2.095 71 F HA -0.199 4.329 4.527 0.002 0.000 0.298 71 F C 2.686 178.497 175.800 0.020 0.000 1.104 71 F CA 1.973 60.031 58.000 0.097 0.000 1.232 71 F CB -0.511 38.502 39.000 0.022 0.000 0.987 71 F HN 0.224 nan 8.300 nan 0.000 0.475 72 S N 0.093 115.941 115.700 0.245 0.000 2.365 72 S HA -0.240 4.232 4.470 0.005 0.000 0.225 72 S C 1.749 176.340 174.600 -0.015 0.000 1.039 72 S CA 1.917 60.214 58.200 0.161 0.000 1.033 72 S CB -0.627 62.891 63.200 0.529 0.000 0.887 72 S HN 0.524 nan 8.310 nan 0.000 0.447 73 D N 0.451 120.879 120.400 0.046 0.000 2.178 73 D HA -0.018 4.625 4.640 0.005 0.000 0.201 73 D C 2.017 178.270 176.300 -0.079 0.000 0.980 73 D CA 1.148 55.145 54.000 -0.005 0.000 0.842 73 D CB -0.967 39.855 40.800 0.036 0.000 0.948 73 D HN 0.537 nan 8.370 nan 0.000 0.472 74 G N 0.442 109.181 108.800 -0.102 0.000 2.443 74 G HA2 -0.178 3.785 3.960 0.005 0.000 0.219 74 G HA3 -0.178 3.785 3.960 0.005 0.000 0.219 74 G C 1.473 176.234 174.900 -0.231 0.000 1.131 74 G CA 0.082 45.104 45.100 -0.130 0.000 0.775 74 G HN 0.167 nan 8.290 nan 0.000 0.547 75 L N 1.012 122.007 121.223 -0.379 0.000 2.362 75 L HA 0.179 4.522 4.340 0.005 0.000 0.219 75 L C 2.924 179.604 176.870 -0.316 0.000 1.134 75 L CA 1.116 55.703 54.840 -0.422 0.000 0.807 75 L CB -0.545 41.166 42.059 -0.580 0.000 0.927 75 L HN 0.280 nan 8.230 nan 0.000 0.447 76 A N -2.208 120.400 122.820 -0.353 0.000 2.169 76 A HA -0.041 4.282 4.320 0.005 0.000 0.212 76 A C 0.807 177.972 177.584 -0.697 0.000 1.153 76 A CA 0.537 52.278 52.037 -0.494 0.000 0.756 76 A CB -0.658 17.995 19.000 -0.579 0.000 0.813 76 A HN 0.582 nan 8.150 nan 0.000 0.471 77 H N -1.383 117.591 119.070 -0.160 0.000 2.676 77 H HA 0.274 4.832 4.556 0.004 0.000 0.238 77 H C 0.708 175.951 175.328 -0.141 0.000 1.276 77 H CA -0.659 55.299 56.048 -0.151 0.000 0.983 77 H CB 0.521 30.169 29.762 -0.190 0.000 2.000 77 H HN 0.164 nan 8.280 nan 0.000 0.584 78 L N 0.745 121.918 121.223 -0.083 0.000 2.189 78 L HA -0.187 4.155 4.340 0.005 0.000 0.214 78 L C 1.278 178.116 176.870 -0.054 0.000 1.097 78 L CA 1.677 56.462 54.840 -0.091 0.000 0.764 78 L CB -0.272 41.709 42.059 -0.129 0.000 0.900 78 L HN 0.477 nan 8.230 nan 0.000 0.436 79 D N -1.547 118.830 120.400 -0.038 0.000 2.323 79 D HA -0.054 4.588 4.640 0.005 0.000 0.209 79 D C 0.829 177.108 176.300 -0.035 0.000 0.973 79 D CA 0.553 54.533 54.000 -0.034 0.000 0.874 79 D CB 0.023 40.806 40.800 -0.029 0.000 0.930 79 D HN 0.251 nan 8.370 nan 0.000 0.521 80 N N 0.175 118.858 118.700 -0.028 0.000 2.672 80 N HA 0.132 4.875 4.740 0.005 0.000 0.295 80 N C 0.726 176.194 175.510 -0.070 0.000 1.924 80 N CA -0.042 52.973 53.050 -0.059 0.000 0.851 80 N CB 0.062 38.503 38.487 -0.077 0.000 1.281 80 N HN -0.108 nan 8.380 nan 0.000 0.494 81 L N 0.151 121.358 121.223 -0.028 0.000 2.046 81 L HA -0.085 4.258 4.340 0.005 0.000 0.208 81 L C 2.097 179.012 176.870 0.076 0.000 1.077 81 L CA 1.066 55.942 54.840 0.061 0.000 0.747 81 L CB -0.152 41.967 42.059 0.101 0.000 0.896 81 L HN 0.356 nan 8.230 nan 0.000 0.432 82 K N 0.016 120.404 120.400 -0.019 0.000 2.032 82 K HA -0.149 4.174 4.320 0.005 0.000 0.209 82 K C 2.124 178.705 176.600 -0.031 0.000 1.048 82 K CA 1.485 57.737 56.287 -0.058 0.000 0.927 82 K CB -0.532 31.821 32.500 -0.245 0.000 0.712 82 K HN 0.406 nan 8.250 nan 0.000 0.441 83 G N 0.498 109.250 108.800 -0.080 0.000 2.418 83 G HA2 -0.226 3.737 3.960 0.005 0.000 0.217 83 G HA3 -0.226 3.737 3.960 0.005 0.000 0.217 83 G C 1.470 176.273 174.900 -0.162 0.000 1.158 83 G CA 1.254 46.296 45.100 -0.098 0.000 0.771 83 G HN 0.230 nan 8.290 nan 0.000 0.545 84 T N 0.786 115.179 114.554 -0.268 0.000 2.788 84 T HA -0.053 4.300 4.350 0.005 0.000 0.268 84 T C 1.524 175.887 174.700 -0.561 0.000 1.044 84 T CA 0.829 62.633 62.100 -0.494 0.000 1.139 84 T CB -0.236 68.220 68.868 -0.687 0.000 0.867 84 T HN 0.233 nan 8.240 nan 0.000 0.454 85 F N 0.525 120.430 119.950 -0.075 0.000 2.664 85 F HA 0.556 5.090 4.527 0.010 0.000 0.303 85 F C 1.961 177.753 175.800 -0.014 0.000 1.092 85 F CA -0.963 57.002 58.000 -0.057 0.000 1.305 85 F CB -0.544 38.400 39.000 -0.093 0.000 1.054 85 F HN 0.075 nan 8.300 nan 0.000 0.565 86 A N 0.029 122.913 122.820 0.106 0.000 1.883 86 A HA -0.193 4.130 4.320 0.005 0.000 0.217 86 A C 2.302 179.943 177.584 0.095 0.000 1.186 86 A CA 2.581 54.686 52.037 0.113 0.000 0.624 86 A CB -1.117 17.925 19.000 0.070 0.000 0.822 86 A HN 0.306 nan 8.150 nan 0.000 0.444 87 T N 0.241 114.832 114.554 0.062 0.000 2.821 87 T HA -0.022 4.331 4.350 0.005 0.000 0.267 87 T C 1.807 176.569 174.700 0.105 0.000 1.046 87 T CA 1.265 63.399 62.100 0.057 0.000 1.139 87 T CB -0.303 68.581 68.868 0.028 0.000 0.871 87 T HN 0.325 nan 8.240 nan 0.000 0.454 88 L N 0.801 122.118 121.223 0.157 0.000 2.093 88 L HA -0.081 4.262 4.340 0.005 0.000 0.208 88 L C 2.895 179.937 176.870 0.287 0.000 1.085 88 L CA 0.908 55.900 54.840 0.254 0.000 0.755 88 L CB -0.504 41.734 42.059 0.299 0.000 0.904 88 L HN 0.299 nan 8.230 nan 0.000 0.435 89 S N -0.022 115.798 115.700 0.199 0.000 2.353 89 S HA -0.243 4.230 4.470 0.005 0.000 0.222 89 S C 1.796 176.482 174.600 0.142 0.000 1.035 89 S CA 1.725 60.051 58.200 0.211 0.000 1.025 89 S CB -0.110 63.224 63.200 0.224 0.000 0.902 89 S HN 0.444 nan 8.310 nan 0.000 0.440 90 E N 0.280 120.527 120.200 0.079 0.000 2.085 90 E HA -0.168 4.185 4.350 0.005 0.000 0.194 90 E C 2.128 178.716 176.600 -0.020 0.000 0.994 90 E CA 1.389 57.789 56.400 -0.001 0.000 0.801 90 E CB -0.326 29.373 29.700 -0.001 0.000 0.743 90 E HN 0.461 nan 8.360 nan 0.000 0.453 91 L N 0.562 121.806 121.223 0.035 0.000 2.046 91 L HA -0.190 4.153 4.340 0.005 0.000 0.208 91 L C 1.966 178.786 176.870 -0.084 0.000 1.077 91 L CA 1.969 56.793 54.840 -0.027 0.000 0.747 91 L CB -0.333 41.724 42.059 -0.005 0.000 0.896 91 L HN 0.081 nan 8.230 nan 0.000 0.432 92 H N -2.080 116.987 119.070 -0.006 0.000 2.421 92 H HA -0.161 4.399 4.556 0.006 0.000 0.298 92 H C 2.332 177.604 175.328 -0.094 0.000 1.087 92 H CA 1.717 57.804 56.048 0.065 0.000 1.330 92 H CB -0.453 29.527 29.762 0.364 0.000 1.388 92 H HN 0.569 nan 8.280 nan 0.000 0.526 93 C N 0.252 119.360 119.300 -0.320 0.000 2.631 93 C HA -0.073 4.389 4.460 0.005 0.000 0.283 93 C C 2.271 177.076 174.990 -0.307 0.000 1.295 93 C CA 0.864 59.485 59.018 -0.662 0.000 1.697 93 C CB -0.432 26.597 27.740 -1.184 0.000 2.128 93 C HN 0.523 nan 8.230 nan 0.000 0.503 94 D N 0.496 120.769 120.400 -0.211 0.000 2.117 94 D HA -0.060 4.582 4.640 0.005 0.000 0.198 94 D C 2.215 178.363 176.300 -0.252 0.000 0.982 94 D CA 1.215 55.145 54.000 -0.117 0.000 0.828 94 D CB -0.256 40.536 40.800 -0.012 0.000 0.967 94 D HN 0.510 nan 8.370 nan 0.000 0.464 95 K N -0.204 120.000 120.400 -0.325 0.000 2.306 95 K HA 0.233 4.556 4.320 0.005 0.000 0.200 95 K C 2.186 178.446 176.600 -0.566 0.000 1.083 95 K CA 0.096 56.172 56.287 -0.352 0.000 0.959 95 K CB 0.154 32.558 32.500 -0.160 0.000 0.994 95 K HN 0.167 nan 8.250 nan 0.000 0.492 96 L N 0.569 121.512 121.223 -0.466 0.000 2.446 96 L HA 0.102 4.445 4.340 0.005 0.000 0.219 96 L C -0.254 176.505 176.870 -0.184 0.000 1.116 96 L CA 0.125 54.788 54.840 -0.296 0.000 0.844 96 L CB -0.561 41.342 42.059 -0.259 0.000 0.970 96 L HN 0.301 nan 8.230 nan 0.000 0.457 97 H N -0.889 118.226 119.070 0.075 0.000 2.756 97 H HA -0.102 4.455 4.556 0.003 0.000 0.315 97 H C -0.320 175.162 175.328 0.257 0.000 1.210 97 H CA 0.116 56.249 56.048 0.142 0.000 1.150 97 H CB -2.140 27.691 29.762 0.116 0.000 1.463 97 H HN 0.085 nan 8.280 nan 0.000 0.427 98 V N 1.494 121.556 119.914 0.247 0.000 2.406 98 V HA 0.044 4.167 4.120 0.005 0.000 0.272 98 V C 0.992 177.164 176.094 0.130 0.000 1.043 98 V CA -0.553 61.801 62.300 0.091 0.000 0.915 98 V CB 1.813 33.530 31.823 -0.177 0.000 0.988 98 V HN 0.300 nan 8.190 nan 0.000 0.466 99 D N 7.533 128.002 120.400 0.115 0.000 2.434 99 D HA 0.090 4.733 4.640 0.005 0.000 0.252 99 D C -1.547 174.506 176.300 -0.411 0.000 1.185 99 D CA -1.705 52.266 54.000 -0.049 0.000 0.886 99 D CB 1.801 42.629 40.800 0.046 0.000 1.148 99 D HN 0.232 nan 8.370 nan 0.000 0.483 100 P HA -0.137 nan 4.420 nan 0.000 0.223 100 P C 0.908 177.899 177.300 -0.514 0.000 1.144 100 P CA 0.736 63.362 63.100 -0.791 0.000 0.783 100 P CB 0.294 31.687 31.700 -0.512 0.000 0.771 101 E N 0.439 120.456 120.200 -0.306 0.000 2.153 101 E HA -0.201 4.151 4.350 0.005 0.000 0.194 101 E C 1.496 177.993 176.600 -0.171 0.000 0.988 101 E CA 1.542 57.847 56.400 -0.158 0.000 0.811 101 E CB -1.079 28.582 29.700 -0.065 0.000 0.746 101 E HN 0.268 nan 8.360 nan 0.000 0.466 102 N N -0.942 117.593 118.700 -0.276 0.000 2.149 102 N HA -0.142 4.600 4.740 0.005 0.000 0.188 102 N C 1.214 176.635 175.510 -0.148 0.000 1.019 102 N CA 1.416 54.339 53.050 -0.212 0.000 0.857 102 N CB -0.237 38.107 38.487 -0.238 0.000 0.997 102 N HN 0.160 nan 8.380 nan 0.000 0.426 103 F N 0.909 120.825 119.950 -0.056 0.000 2.171 103 F HA -0.026 4.505 4.527 0.006 0.000 0.300 103 F C 2.182 177.945 175.800 -0.060 0.000 1.090 103 F CA 0.822 58.776 58.000 -0.077 0.000 1.293 103 F CB -0.604 38.324 39.000 -0.121 0.000 1.013 103 F HN -0.111 nan 8.300 nan 0.000 0.486 104 R N 0.348 120.897 120.500 0.082 0.000 2.075 104 R HA -0.051 4.292 4.340 0.005 0.000 0.232 104 R C 2.270 178.565 176.300 -0.007 0.000 1.126 104 R CA 0.889 57.011 56.100 0.037 0.000 0.963 104 R CB -0.957 29.347 30.300 0.006 0.000 0.858 104 R HN 0.267 nan 8.270 nan 0.000 0.435 105 L N -0.052 121.126 121.223 -0.074 0.000 2.012 105 L HA -0.183 4.160 4.340 0.005 0.000 0.210 105 L C 2.188 179.033 176.870 -0.042 0.000 1.073 105 L CA 0.944 55.678 54.840 -0.177 0.000 0.748 105 L CB -0.587 41.259 42.059 -0.356 0.000 0.891 105 L HN 0.182 nan 8.230 nan 0.000 0.431 106 L N 0.418 121.646 121.223 0.008 0.000 2.042 106 L HA -0.103 4.240 4.340 0.005 0.000 0.210 106 L C 2.371 179.250 176.870 0.014 0.000 1.076 106 L CA 2.182 57.042 54.840 0.033 0.000 0.749 106 L CB -1.181 40.918 42.059 0.066 0.000 0.893 106 L HN 0.160 nan 8.230 nan 0.000 0.432 107 G N -0.776 108.044 108.800 0.032 0.000 2.440 107 G HA2 -0.331 3.632 3.960 0.005 0.000 0.218 107 G HA3 -0.331 3.632 3.960 0.005 0.000 0.218 107 G C 1.462 176.393 174.900 0.052 0.000 1.154 107 G CA 0.904 46.028 45.100 0.041 0.000 0.767 107 G HN 0.460 nan 8.290 nan 0.000 0.552 108 N N 0.196 118.929 118.700 0.056 0.000 2.188 108 N HA -0.072 4.670 4.740 0.005 0.000 0.184 108 N C 2.314 177.868 175.510 0.073 0.000 1.018 108 N CA 0.901 53.998 53.050 0.078 0.000 0.858 108 N CB -0.393 38.142 38.487 0.080 0.000 0.989 108 N HN 0.198 nan 8.380 nan 0.000 0.426 109 V N 1.213 121.169 119.914 0.069 0.000 2.427 109 V HA -0.149 3.974 4.120 0.005 0.000 0.248 109 V C 2.313 178.396 176.094 -0.018 0.000 1.051 109 V CA 0.876 63.203 62.300 0.047 0.000 1.048 109 V CB -0.464 31.400 31.823 0.069 0.000 0.666 109 V HN 0.191 nan 8.190 nan 0.000 0.456 110 L N 0.068 121.268 121.223 -0.039 0.000 2.046 110 L HA -0.124 4.219 4.340 0.005 0.000 0.208 110 L C 2.368 179.178 176.870 -0.100 0.000 1.077 110 L CA 1.911 56.694 54.840 -0.095 0.000 0.747 110 L CB -0.553 41.412 42.059 -0.158 0.000 0.896 110 L HN 0.136 nan 8.230 nan 0.000 0.432 111 V N -1.224 118.673 119.914 -0.028 0.000 2.343 111 V HA -0.359 3.764 4.120 0.005 0.000 0.247 111 V C 2.647 178.657 176.094 -0.139 0.000 1.051 111 V CA 1.881 64.167 62.300 -0.023 0.000 1.036 111 V CB -0.884 31.041 31.823 0.169 0.000 0.654 111 V HN 0.637 nan 8.190 nan 0.000 0.451 112 C N -0.724 118.544 119.300 -0.054 0.000 2.429 112 C HA -0.111 4.352 4.460 0.005 0.000 0.277 112 C C 2.765 177.697 174.990 -0.097 0.000 1.262 112 C CA 0.866 59.853 59.018 -0.052 0.000 1.733 112 C CB -0.844 26.885 27.740 -0.019 0.000 2.010 112 C HN 0.444 nan 8.230 nan 0.000 0.483 113 V N 0.988 120.835 119.914 -0.112 0.000 2.295 113 V HA -0.221 3.902 4.120 0.005 0.000 0.246 113 V C 2.333 178.324 176.094 -0.172 0.000 1.049 113 V CA 1.895 64.136 62.300 -0.098 0.000 1.024 113 V CB -0.596 31.147 31.823 -0.134 0.000 0.648 113 V HN 0.555 nan 8.190 nan 0.000 0.447 114 L N 0.006 121.027 121.223 -0.336 0.000 2.046 114 L HA -0.161 4.182 4.340 0.005 0.000 0.208 114 L C 2.738 179.306 176.870 -0.503 0.000 1.077 114 L CA 1.560 56.150 54.840 -0.418 0.000 0.747 114 L CB -0.868 40.797 42.059 -0.656 0.000 0.896 114 L HN 0.365 nan 8.230 nan 0.000 0.432 115 A N -0.946 121.428 122.820 -0.743 0.000 1.902 115 A HA -0.279 4.044 4.320 0.005 0.000 0.217 115 A C 2.283 179.849 177.584 -0.030 0.000 1.181 115 A CA 1.740 53.553 52.037 -0.372 0.000 0.623 115 A CB -0.960 17.968 19.000 -0.120 0.000 0.818 115 A HN 0.525 nan 8.150 nan 0.000 0.443 116 H N -1.927 117.074 119.070 -0.115 0.000 2.357 116 H HA -0.175 4.385 4.556 0.005 0.000 0.301 116 H C 2.155 177.426 175.328 -0.095 0.000 1.082 116 H CA 2.008 58.017 56.048 -0.065 0.000 1.342 116 H CB -0.007 29.727 29.762 -0.046 0.000 1.389 116 H HN 0.625 nan 8.280 nan 0.000 0.511 117 H N -0.778 118.087 119.070 -0.341 0.000 2.357 117 H HA -0.074 4.485 4.556 0.005 0.000 0.301 117 H C 1.552 176.470 175.328 -0.684 0.000 1.082 117 H CA 1.923 57.611 56.048 -0.601 0.000 1.342 117 H CB -0.132 29.142 29.762 -0.815 0.000 1.389 117 H HN 0.296 nan 8.280 nan 0.000 0.511 118 F N -0.676 119.266 119.950 -0.014 0.000 2.746 118 F HA 0.221 4.750 4.527 0.003 0.000 0.297 118 F C 1.947 177.771 175.800 0.040 0.000 1.113 118 F CA 0.540 58.552 58.000 0.021 0.000 1.367 118 F CB -0.126 38.922 39.000 0.081 0.000 1.111 118 F HN 0.320 nan 8.300 nan 0.000 0.590 119 G N 1.909 110.790 108.800 0.136 0.000 2.634 119 G HA2 -0.469 3.494 3.960 0.005 0.000 0.309 119 G HA3 -0.469 3.494 3.960 0.005 0.000 0.309 119 G C 1.382 176.396 174.900 0.190 0.000 1.265 119 G CA 0.809 45.980 45.100 0.118 0.000 0.998 119 G HN 0.462 nan 8.290 nan 0.000 0.551 120 K N 0.893 121.375 120.400 0.136 0.000 2.281 120 K HA -0.033 4.290 4.320 0.005 0.000 0.203 120 K C 1.980 178.664 176.600 0.140 0.000 1.046 120 K CA 2.201 58.562 56.287 0.123 0.000 0.938 120 K CB -0.228 32.319 32.500 0.079 0.000 0.737 120 K HN 0.683 nan 8.250 nan 0.000 0.458 121 E N 0.283 120.592 120.200 0.182 0.000 2.268 121 E HA -0.109 4.244 4.350 0.005 0.000 0.195 121 E C 0.051 176.765 176.600 0.189 0.000 0.995 121 E CA 0.315 56.813 56.400 0.164 0.000 0.836 121 E CB -0.093 29.712 29.700 0.174 0.000 0.763 121 E HN 0.254 nan 8.360 nan 0.000 0.491 122 F N 3.246 123.256 119.950 0.099 0.000 2.661 122 F HA 0.043 4.570 4.527 0.001 0.000 0.356 122 F C 0.578 176.419 175.800 0.069 0.000 1.244 122 F CA -0.502 57.546 58.000 0.080 0.000 1.290 122 F CB -0.519 38.552 39.000 0.118 0.000 1.677 122 F HN -0.203 nan 8.300 nan 0.000 0.649 123 T N 1.678 116.159 114.554 -0.121 0.000 2.766 123 T HA 0.201 4.554 4.350 0.005 0.000 0.295 123 T C -1.547 173.033 174.700 -0.201 0.000 1.024 123 T CA -1.421 60.615 62.100 -0.105 0.000 1.018 123 T CB 1.048 69.880 68.868 -0.060 0.000 1.002 123 T HN 0.162 nan 8.240 nan 0.000 0.532 124 P HA -0.038 nan 4.420 nan 0.000 0.215 124 P C -1.473 175.756 177.300 -0.117 0.000 1.157 124 P CA 1.370 64.413 63.100 -0.094 0.000 0.874 124 P CB -1.210 30.468 31.700 -0.037 0.000 0.790 125 P HA -0.080 nan 4.420 nan 0.000 0.217 125 P C 1.612 178.845 177.300 -0.112 0.000 1.151 125 P CA 0.959 64.007 63.100 -0.086 0.000 0.828 125 P CB -0.454 31.209 31.700 -0.061 0.000 0.788 126 V N 0.193 120.004 119.914 -0.171 0.000 2.358 126 V HA -0.264 3.859 4.120 0.005 0.000 0.246 126 V C 2.775 178.715 176.094 -0.257 0.000 1.047 126 V CA 1.926 64.118 62.300 -0.180 0.000 1.035 126 V CB -1.282 30.413 31.823 -0.214 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.234 119.704 119.800 -0.550 0.000 2.061 127 Q HA -0.247 4.096 4.340 0.005 0.000 0.204 127 Q C 2.271 178.264 176.000 -0.012 0.000 0.984 127 Q CA 2.226 57.798 55.803 -0.385 0.000 0.846 127 Q CB -0.333 28.232 28.738 -0.288 0.000 0.902 127 Q HN 0.603 nan 8.270 nan 0.000 0.421 128 A N 0.901 123.692 122.820 -0.048 0.000 1.917 128 A HA -0.197 4.126 4.320 0.005 0.000 0.219 128 A C 2.310 179.898 177.584 0.006 0.000 1.182 128 A CA 2.032 54.063 52.037 -0.011 0.000 0.633 128 A CB -1.116 17.861 19.000 -0.038 0.000 0.819 128 A HN 0.610 nan 8.150 nan 0.000 0.448 129 A N -1.727 121.087 122.820 -0.010 0.000 1.877 129 A HA -0.078 4.245 4.320 0.005 0.000 0.216 129 A C 2.104 179.671 177.584 -0.029 0.000 1.186 129 A CA 1.554 53.563 52.037 -0.046 0.000 0.620 129 A CB -0.817 18.127 19.000 -0.093 0.000 0.822 129 A HN 0.580 nan 8.150 nan 0.000 0.443 130 Y N 0.196 120.531 120.300 0.059 0.000 2.293 130 Y HA -0.195 4.356 4.550 0.002 0.000 0.291 130 Y C 2.833 178.818 175.900 0.143 0.000 1.137 130 Y CA 1.628 59.820 58.100 0.153 0.000 1.202 130 Y CB -0.019 38.622 38.460 0.302 0.000 0.990 130 Y HN 0.316 nan 8.280 nan 0.000 0.537 131 Q N 0.522 120.469 119.800 0.246 0.000 2.084 131 Q HA -0.205 4.138 4.340 0.005 0.000 0.202 131 Q C 2.040 178.114 176.000 0.124 0.000 0.978 131 Q CA 1.491 57.398 55.803 0.174 0.000 0.844 131 Q CB -0.290 28.523 28.738 0.124 0.000 0.898 131 Q HN 0.509 nan 8.270 nan 0.000 0.426 132 K N -0.073 120.376 120.400 0.083 0.000 2.057 132 K HA -0.082 4.241 4.320 0.005 0.000 0.207 132 K C 2.226 178.860 176.600 0.055 0.000 1.049 132 K CA 1.187 57.517 56.287 0.071 0.000 0.931 132 K CB -0.069 32.459 32.500 0.047 0.000 0.714 132 K HN -0.007 nan 8.250 nan 0.000 0.440 133 V N 0.901 120.830 119.914 0.026 0.000 2.295 133 V HA -0.213 3.910 4.120 0.005 0.000 0.246 133 V C 2.236 178.377 176.094 0.078 0.000 1.049 133 V CA 1.459 63.755 62.300 -0.008 0.000 1.024 133 V CB -0.303 31.457 31.823 -0.106 0.000 0.648 133 V HN 0.105 nan 8.190 nan 0.000 0.447 134 V N -0.000 120.023 119.914 0.182 0.000 2.407 134 V HA -0.234 3.889 4.120 0.005 0.000 0.248 134 V C 2.636 178.798 176.094 0.113 0.000 1.055 134 V CA 1.986 64.412 62.300 0.210 0.000 1.049 134 V CB -0.645 31.319 31.823 0.235 0.000 0.662 134 V HN 0.561 nan 8.190 nan 0.000 0.455 135 A N -0.068 122.807 122.820 0.091 0.000 1.898 135 A HA -0.057 4.265 4.320 0.005 0.000 0.216 135 A C 2.387 179.988 177.584 0.029 0.000 1.181 135 A CA 1.801 53.876 52.037 0.063 0.000 0.620 135 A CB -1.158 17.886 19.000 0.074 0.000 0.819 135 A HN 0.533 nan 8.150 nan 0.000 0.442 136 G N -0.430 108.380 108.800 0.017 0.000 2.446 136 G HA2 -0.143 3.820 3.960 0.005 0.000 0.217 136 G HA3 -0.143 3.820 3.960 0.005 0.000 0.217 136 G C 1.518 176.384 174.900 -0.057 0.000 1.168 136 G CA 1.340 46.429 45.100 -0.018 0.000 0.771 136 G HN 0.317 nan 8.290 nan 0.000 0.551 137 V N 1.552 121.414 119.914 -0.087 0.000 2.358 137 V HA -0.109 4.014 4.120 0.005 0.000 0.246 137 V C 3.335 179.255 176.094 -0.290 0.000 1.047 137 V CA 1.988 64.135 62.300 -0.256 0.000 1.035 137 V CB -0.889 30.795 31.823 -0.232 0.000 0.658 137 V HN 0.483 nan 8.190 nan 0.000 0.452 138 A N 0.122 122.867 122.820 -0.125 0.000 1.908 138 A HA -0.258 4.065 4.320 0.005 0.000 0.218 138 A C 2.126 179.695 177.584 -0.024 0.000 1.181 138 A CA 2.141 54.150 52.037 -0.046 0.000 0.627 138 A CB -0.739 18.305 19.000 0.074 0.000 0.818 138 A HN 0.637 nan 8.150 nan 0.000 0.445 139 N N 0.004 118.693 118.700 -0.018 0.000 2.142 139 N HA -0.124 4.619 4.740 0.005 0.000 0.186 139 N C 2.032 177.554 175.510 0.021 0.000 1.023 139 N CA 1.238 54.296 53.050 0.013 0.000 0.852 139 N CB -0.244 38.245 38.487 0.003 0.000 0.998 139 N HN 0.489 nan 8.380 nan 0.000 0.424 140 A N 1.494 124.291 122.820 -0.039 0.000 1.902 140 A HA -0.069 4.254 4.320 0.005 0.000 0.217 140 A C 2.232 179.829 177.584 0.023 0.000 1.181 140 A CA 0.977 53.017 52.037 0.005 0.000 0.623 140 A CB -0.646 18.390 19.000 0.061 0.000 0.818 140 A HN 0.184 nan 8.150 nan 0.000 0.443 141 L N -1.216 119.894 121.223 -0.189 0.000 2.291 141 L HA -0.058 4.285 4.340 0.005 0.000 0.214 141 L C 2.704 179.635 176.870 0.103 0.000 1.120 141 L CA 0.747 55.422 54.840 -0.277 0.000 0.799 141 L CB -0.186 41.234 42.059 -1.065 0.000 0.925 141 L HN 0.437 nan 8.230 nan 0.000 0.446 142 A N -1.978 120.928 122.820 0.144 0.000 2.195 142 A HA -0.120 4.203 4.320 0.005 0.000 0.210 142 A C 2.073 179.841 177.584 0.307 0.000 1.165 142 A CA 0.142 52.271 52.037 0.154 0.000 0.806 142 A CB -0.677 18.333 19.000 0.016 0.000 0.847 142 A HN 0.417 nan 8.150 nan 0.000 0.482 143 H N 0.571 119.747 119.070 0.176 0.000 2.357 143 H HA -0.105 4.452 4.556 0.002 0.000 0.296 143 H C 0.686 176.124 175.328 0.183 0.000 1.108 143 H CA 1.619 57.754 56.048 0.145 0.000 1.273 143 H CB 0.243 30.060 29.762 0.091 0.000 1.367 143 H HN 0.202 nan 8.280 nan 0.000 0.498 144 K N 0.520 120.990 120.400 0.117 0.000 2.417 144 K HA 0.011 4.334 4.320 0.005 0.000 0.196 144 K C -0.434 176.254 176.600 0.146 0.000 1.023 144 K CA -0.186 56.116 56.287 0.025 0.000 1.122 144 K CB -0.222 32.304 32.500 0.044 0.000 0.850 144 K HN 0.225 nan 8.250 nan 0.000 0.521 145 Y N 1.759 122.124 120.300 0.109 0.000 2.480 145 Y HA 0.004 4.564 4.550 0.018 0.000 0.338 145 Y C 1.170 177.196 175.900 0.211 0.000 1.220 145 Y CA 0.293 58.499 58.100 0.177 0.000 1.430 145 Y CB 0.433 38.968 38.460 0.125 0.000 1.311 145 Y HN 0.300 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.131 119.070 0.101 0.000 2.539 146 H HA 0.000 4.559 4.556 0.004 0.000 0.296 146 H CA 0.000 56.083 56.048 0.059 0.000 1.023 146 H CB 0.000 29.768 29.762 0.011 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496