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 1dxu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 H N 5.223 124.267 119.070 -0.043 0.000 2.782 2 H HA 0.611 5.166 4.556 -0.000 0.000 0.285 2 H C -1.709 173.593 175.328 -0.044 0.000 1.093 2 H CA -0.054 55.970 56.048 -0.040 0.000 1.410 2 H CB 0.643 30.386 29.762 -0.031 0.000 1.439 2 H HN 0.798 nan 8.280 nan 0.000 0.469 3 L N 4.181 125.088 121.223 -0.527 0.000 2.362 3 L HA 0.211 4.551 4.340 0.001 0.000 0.271 3 L C 0.823 177.367 176.870 -0.544 0.000 1.002 3 L CA -0.949 53.647 54.840 -0.406 0.000 0.818 3 L CB 2.237 44.146 42.059 -0.249 0.000 1.298 3 L HN 0.622 nan 8.230 nan 0.000 0.420 4 T N -1.444 112.907 114.554 -0.339 0.000 2.813 4 T HA 0.191 4.542 4.350 0.001 0.000 0.297 4 T C -1.953 172.647 174.700 -0.167 0.000 1.036 4 T CA -1.344 60.624 62.100 -0.221 0.000 1.044 4 T CB 0.879 69.686 68.868 -0.100 0.000 0.993 4 T HN 0.356 nan 8.240 nan 0.000 0.535 5 P HA -0.035 nan 4.420 nan 0.000 0.218 5 P C 1.185 178.439 177.300 -0.076 0.000 1.149 5 P CA 0.880 63.929 63.100 -0.084 0.000 0.817 5 P CB 0.047 31.716 31.700 -0.051 0.000 0.785 6 E N 0.052 120.211 120.200 -0.068 0.000 2.051 6 E HA -0.172 4.179 4.350 0.001 0.000 0.192 6 E C 1.964 178.524 176.600 -0.068 0.000 0.991 6 E CA 1.256 57.623 56.400 -0.056 0.000 0.799 6 E CB -0.838 28.835 29.700 -0.045 0.000 0.748 6 E HN 0.414 nan 8.360 nan 0.000 0.449 7 E N 0.466 120.612 120.200 -0.090 0.000 2.047 7 E HA -0.168 4.183 4.350 0.001 0.000 0.191 7 E C 2.043 178.564 176.600 -0.131 0.000 0.987 7 E CA 0.956 57.291 56.400 -0.107 0.000 0.799 7 E CB -0.073 29.555 29.700 -0.120 0.000 0.752 7 E HN 0.066 nan 8.360 nan 0.000 0.449 8 K N 0.549 120.866 120.400 -0.138 0.000 2.063 8 K HA -0.133 4.187 4.320 0.001 0.000 0.208 8 K C 2.294 178.828 176.600 -0.111 0.000 1.048 8 K CA 1.544 57.744 56.287 -0.144 0.000 0.928 8 K CB 0.041 32.462 32.500 -0.132 0.000 0.713 8 K HN -0.069 nan 8.250 nan 0.000 0.442 9 S N 0.201 115.855 115.700 -0.078 0.000 2.368 9 S HA -0.128 4.343 4.470 0.001 0.000 0.224 9 S C 1.988 176.571 174.600 -0.027 0.000 1.029 9 S CA 1.078 59.251 58.200 -0.046 0.000 0.988 9 S CB -0.229 62.950 63.200 -0.035 0.000 0.838 9 S HN 0.487 nan 8.310 nan 0.000 0.462 10 A N 1.230 124.028 122.820 -0.035 0.000 1.902 10 A HA -0.059 4.262 4.320 0.001 0.000 0.217 10 A C 2.332 179.942 177.584 0.044 0.000 1.181 10 A CA 1.536 53.573 52.037 0.000 0.000 0.623 10 A CB -0.897 18.094 19.000 -0.015 0.000 0.818 10 A HN 0.340 nan 8.150 nan 0.000 0.443 11 V N -0.289 119.582 119.914 -0.072 0.000 2.237 11 V HA -0.232 3.889 4.120 0.001 0.000 0.245 11 V C 2.778 178.908 176.094 0.060 0.000 1.046 11 V CA 2.531 64.723 62.300 -0.179 0.000 1.007 11 V CB -1.371 30.171 31.823 -0.468 0.000 0.638 11 V HN 0.616 nan 8.190 nan 0.000 0.445 12 T N 0.541 115.102 114.554 0.013 0.000 2.720 12 T HA -0.196 4.155 4.350 0.001 0.000 0.268 12 T C 2.046 176.830 174.700 0.139 0.000 1.037 12 T CA 1.673 63.819 62.100 0.077 0.000 1.144 12 T CB -0.524 68.349 68.868 0.008 0.000 0.864 12 T HN 0.562 nan 8.240 nan 0.000 0.444 13 A N 1.382 124.256 122.820 0.090 0.000 1.865 13 A HA 0.008 4.329 4.320 0.001 0.000 0.217 13 A C 2.332 179.958 177.584 0.071 0.000 1.191 13 A CA 1.167 53.244 52.037 0.068 0.000 0.623 13 A CB -0.927 18.093 19.000 0.034 0.000 0.826 13 A HN 0.442 nan 8.150 nan 0.000 0.444 14 L N -1.466 119.812 121.223 0.091 0.000 2.093 14 L HA -0.152 4.189 4.340 0.001 0.000 0.208 14 L C 2.477 179.380 176.870 0.056 0.000 1.085 14 L CA 1.460 56.269 54.840 -0.051 0.000 0.755 14 L CB -0.455 41.581 42.059 -0.037 0.000 0.904 14 L HN 0.793 nan 8.230 nan 0.000 0.435 15 W N 0.815 122.176 121.300 0.101 0.000 2.374 15 W HA -0.153 4.508 4.660 0.001 0.000 0.288 15 W C 1.854 178.438 176.519 0.109 0.000 1.218 15 W CA 1.330 58.767 57.345 0.153 0.000 1.245 15 W CB -0.216 29.365 29.460 0.203 0.000 1.126 15 W HN 0.257 nan 8.180 nan 0.000 0.545 16 G N 0.545 109.438 108.800 0.155 0.000 2.498 16 G HA2 -0.258 3.703 3.960 0.001 0.000 0.219 16 G HA3 -0.258 3.703 3.960 0.001 0.000 0.219 16 G C 1.451 176.358 174.900 0.011 0.000 1.119 16 G CA 0.555 45.697 45.100 0.070 0.000 0.766 16 G HN 0.264 nan 8.290 nan 0.000 0.552 17 K N -0.247 120.163 120.400 0.016 0.000 2.374 17 K HA 0.228 4.549 4.320 0.001 0.000 0.196 17 K C 0.118 176.782 176.600 0.106 0.000 1.023 17 K CA -0.286 56.058 56.287 0.096 0.000 1.103 17 K CB 1.035 33.666 32.500 0.217 0.000 0.848 17 K HN 0.116 nan 8.250 nan 0.000 0.528 18 V N 2.802 122.656 119.914 -0.100 0.000 2.583 18 V HA 0.017 4.137 4.120 0.001 0.000 0.287 18 V C 0.189 176.121 176.094 -0.270 0.000 1.051 18 V CA -0.712 61.423 62.300 -0.275 0.000 1.010 18 V CB 1.078 32.367 31.823 -0.889 0.000 0.988 18 V HN 0.234 nan 8.190 nan 0.000 0.478 19 N N 4.446 123.026 118.700 -0.201 0.000 2.521 19 N HA 0.132 4.872 4.740 0.001 0.000 0.236 19 N C 0.740 176.146 175.510 -0.174 0.000 1.067 19 N CA -0.057 52.911 53.050 -0.137 0.000 0.939 19 N CB 1.471 39.914 38.487 -0.073 0.000 1.201 19 N HN 0.376 nan 8.380 nan 0.000 0.511 20 V N 2.979 122.798 119.914 -0.159 0.000 2.324 20 V HA -0.246 3.875 4.120 0.001 0.000 0.250 20 V C 1.520 177.593 176.094 -0.035 0.000 1.060 20 V CA 1.759 64.007 62.300 -0.087 0.000 1.042 20 V CB -0.333 31.515 31.823 0.041 0.000 0.650 20 V HN 0.557 nan 8.190 nan 0.000 0.450 21 D N -0.536 119.849 120.400 -0.024 0.000 2.097 21 D HA -0.167 4.474 4.640 0.001 0.000 0.195 21 D C 2.216 178.498 176.300 -0.030 0.000 0.989 21 D CA 1.530 55.523 54.000 -0.013 0.000 0.827 21 D CB -0.179 40.617 40.800 -0.006 0.000 0.966 21 D HN 0.624 nan 8.370 nan 0.000 0.456 22 E N 0.423 120.597 120.200 -0.044 0.000 2.031 22 E HA -0.140 4.211 4.350 0.001 0.000 0.193 22 E C 2.054 178.612 176.600 -0.070 0.000 0.994 22 E CA 0.908 57.285 56.400 -0.038 0.000 0.800 22 E CB 0.091 29.781 29.700 -0.015 0.000 0.752 22 E HN -0.001 nan 8.360 nan 0.000 0.447 23 V N 0.865 120.690 119.914 -0.149 0.000 2.407 23 V HA -0.186 3.935 4.120 0.001 0.000 0.248 23 V C 2.382 178.402 176.094 -0.124 0.000 1.055 23 V CA 1.816 63.977 62.300 -0.232 0.000 1.049 23 V CB -0.847 30.760 31.823 -0.360 0.000 0.662 23 V HN 0.519 nan 8.190 nan 0.000 0.455 24 G N 0.183 108.941 108.800 -0.069 0.000 2.433 24 G HA2 -0.170 3.791 3.960 0.001 0.000 0.216 24 G HA3 -0.170 3.791 3.960 0.001 0.000 0.216 24 G C 1.649 176.528 174.900 -0.036 0.000 1.186 24 G CA 0.935 46.016 45.100 -0.033 0.000 0.779 24 G HN 0.569 nan 8.290 nan 0.000 0.543 25 G N 0.146 108.927 108.800 -0.031 0.000 2.418 25 G HA2 -0.159 3.802 3.960 0.001 0.000 0.217 25 G HA3 -0.159 3.802 3.960 0.001 0.000 0.217 25 G C 1.648 176.531 174.900 -0.028 0.000 1.158 25 G CA 1.130 46.216 45.100 -0.023 0.000 0.771 25 G HN 0.374 nan 8.290 nan 0.000 0.545 26 E N 0.685 120.864 120.200 -0.035 0.000 2.051 26 E HA -0.083 4.268 4.350 0.001 0.000 0.192 26 E C 2.964 179.537 176.600 -0.045 0.000 0.991 26 E CA 1.100 57.481 56.400 -0.030 0.000 0.799 26 E CB -0.325 29.362 29.700 -0.022 0.000 0.748 26 E HN 0.312 nan 8.360 nan 0.000 0.449 27 A N 0.930 123.714 122.820 -0.061 0.000 1.898 27 A HA -0.159 4.162 4.320 0.001 0.000 0.216 27 A C 2.231 179.793 177.584 -0.037 0.000 1.181 27 A CA 1.187 53.189 52.037 -0.058 0.000 0.620 27 A CB -0.608 18.343 19.000 -0.080 0.000 0.819 27 A HN 0.264 nan 8.150 nan 0.000 0.442 28 L N -0.020 121.182 121.223 -0.034 0.000 2.056 28 L HA 0.023 4.364 4.340 0.001 0.000 0.207 28 L C 2.457 179.299 176.870 -0.046 0.000 1.078 28 L CA 2.164 56.986 54.840 -0.029 0.000 0.749 28 L CB -0.970 41.074 42.059 -0.024 0.000 0.901 28 L HN 0.318 nan 8.230 nan 0.000 0.433 29 G N -0.967 107.807 108.800 -0.043 0.000 2.418 29 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 29 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 29 G C 1.779 176.647 174.900 -0.054 0.000 1.158 29 G CA 0.734 45.807 45.100 -0.045 0.000 0.771 29 G HN 0.350 nan 8.290 nan 0.000 0.545 30 R N -0.625 119.842 120.500 -0.055 0.000 2.092 30 R HA 0.037 4.378 4.340 0.001 0.000 0.231 30 R C 2.492 178.746 176.300 -0.077 0.000 1.119 30 R CA 0.945 56.999 56.100 -0.076 0.000 0.970 30 R CB -0.427 29.827 30.300 -0.077 0.000 0.864 30 R HN 0.385 nan 8.270 nan 0.000 0.440 31 L N 0.749 121.958 121.223 -0.024 0.000 2.042 31 L HA -0.170 4.171 4.340 0.001 0.000 0.210 31 L C 1.759 178.616 176.870 -0.022 0.000 1.076 31 L CA 1.680 56.543 54.840 0.038 0.000 0.749 31 L CB -0.288 41.810 42.059 0.066 0.000 0.893 31 L HN 0.060 nan 8.230 nan 0.000 0.432 32 L N -1.407 119.792 121.223 -0.040 0.000 2.201 32 L HA -0.104 4.237 4.340 0.001 0.000 0.212 32 L C 2.316 179.135 176.870 -0.085 0.000 1.105 32 L CA 1.132 55.946 54.840 -0.044 0.000 0.775 32 L CB -0.773 41.264 42.059 -0.036 0.000 0.913 32 L HN 0.117 nan 8.230 nan 0.000 0.440 33 V N -1.933 117.916 119.914 -0.109 0.000 2.379 33 V HA -0.126 3.995 4.120 0.001 0.000 0.243 33 V C 2.252 178.218 176.094 -0.213 0.000 1.035 33 V CA 1.052 63.276 62.300 -0.127 0.000 1.035 33 V CB 0.007 31.765 31.823 -0.109 0.000 0.673 33 V HN 0.170 nan 8.190 nan 0.000 0.457 34 V N -1.408 118.309 119.914 -0.328 0.000 2.453 34 V HA -0.102 4.019 4.120 0.001 0.000 0.247 34 V C 0.701 176.268 176.094 -0.878 0.000 1.048 34 V CA 1.296 63.231 62.300 -0.609 0.000 1.049 34 V CB -0.549 30.823 31.823 -0.752 0.000 0.672 34 V HN 0.599 nan 8.190 nan 0.000 0.457 35 Y N -0.025 120.023 120.300 -0.419 0.000 2.748 35 Y HA 0.406 4.966 4.550 0.017 0.000 0.359 35 Y C -1.834 173.542 175.900 -0.874 0.000 1.030 35 Y CA -3.145 54.344 58.100 -1.019 0.000 1.169 35 Y CB 0.469 38.272 38.460 -1.096 0.000 1.127 35 Y HN 0.147 nan 8.280 nan 0.000 0.644 36 P HA -0.177 nan 4.420 nan 0.000 0.221 36 P C 1.222 178.535 177.300 0.021 0.000 1.145 36 P CA 1.421 64.471 63.100 -0.084 0.000 0.795 36 P CB -0.081 31.637 31.700 0.030 0.000 0.775 37 W N 0.816 122.170 121.300 0.091 0.000 2.421 37 W HA -0.100 4.553 4.660 -0.012 0.000 0.270 37 W C 1.575 178.119 176.519 0.043 0.000 1.233 37 W CA 1.516 58.885 57.345 0.040 0.000 1.226 37 W CB -2.524 26.952 29.460 0.027 0.000 1.121 37 W HN -0.041 nan 8.180 nan 0.000 0.579 38 T N -1.539 112.962 114.554 -0.088 0.000 3.051 38 T HA -0.139 4.211 4.350 0.001 0.000 0.269 38 T C 1.485 176.347 174.700 0.271 0.000 1.127 38 T CA 1.373 63.550 62.100 0.128 0.000 1.107 38 T CB -0.502 68.417 68.868 0.086 0.000 0.898 38 T HN 0.479 nan 8.240 nan 0.000 0.517 39 Q N 0.996 120.892 119.800 0.159 0.000 2.364 39 Q HA -0.043 4.298 4.340 0.001 0.000 0.207 39 Q C 2.528 178.550 176.000 0.037 0.000 0.970 39 Q CA 0.853 56.781 55.803 0.207 0.000 0.888 39 Q CB -0.299 28.506 28.738 0.111 0.000 0.951 39 Q HN 0.752 nan 8.270 nan 0.000 0.469 40 R N 0.169 120.583 120.500 -0.144 0.000 2.185 40 R HA -0.177 4.164 4.340 0.001 0.000 0.247 40 R C 0.970 176.932 176.300 -0.563 0.000 1.159 40 R CA 1.616 57.493 56.100 -0.373 0.000 0.988 40 R CB -0.448 29.552 30.300 -0.499 0.000 0.871 40 R HN 0.205 nan 8.270 nan 0.000 0.458 41 F N -0.397 119.287 119.950 -0.443 0.000 2.743 41 F HA 0.216 4.740 4.527 -0.005 0.000 0.297 41 F C 0.675 175.882 175.800 -0.988 0.000 1.131 41 F CA 0.081 57.609 58.000 -0.786 0.000 1.426 41 F CB 0.254 38.516 39.000 -1.229 0.000 1.116 41 F HN -0.109 nan 8.300 nan 0.000 0.583 42 F N 0.236 120.059 119.950 -0.211 0.000 2.772 42 F HA 0.188 4.714 4.527 -0.002 0.000 0.302 42 F C 1.692 177.329 175.800 -0.271 0.000 1.136 42 F CA -0.862 56.808 58.000 -0.550 0.000 1.322 42 F CB -0.898 37.661 39.000 -0.736 0.000 0.967 42 F HN 0.061 nan 8.300 nan 0.000 0.513 43 E N -0.332 119.849 120.200 -0.031 0.000 2.265 43 E HA -0.177 4.174 4.350 0.001 0.000 0.196 43 E C 1.801 178.466 176.600 0.109 0.000 0.996 43 E CA 1.421 57.845 56.400 0.039 0.000 0.832 43 E CB -0.392 29.313 29.700 0.008 0.000 0.756 43 E HN 0.412 nan 8.360 nan 0.000 0.491 44 S N -0.002 115.788 115.700 0.150 0.000 2.607 44 S HA -0.001 4.470 4.470 0.001 0.000 0.224 44 S C 1.237 176.083 174.600 0.409 0.000 0.969 44 S CA -0.139 58.204 58.200 0.239 0.000 0.927 44 S CB -0.333 63.002 63.200 0.224 0.000 0.772 44 S HN 0.121 nan 8.310 nan 0.000 0.533 45 F N 2.628 122.643 119.950 0.109 0.000 2.780 45 F HA 0.414 4.943 4.527 0.003 0.000 0.299 45 F C 1.932 177.767 175.800 0.059 0.000 1.146 45 F CA -0.454 57.600 58.000 0.090 0.000 1.428 45 F CB -0.698 38.366 39.000 0.106 0.000 1.115 45 F HN 0.491 nan 8.300 nan 0.000 0.583 46 G N 0.043 108.982 108.800 0.232 0.000 2.481 46 G HA2 -0.258 3.702 3.960 0.001 0.000 0.230 46 G HA3 -0.258 3.702 3.960 0.001 0.000 0.230 46 G C -0.690 174.280 174.900 0.117 0.000 1.210 46 G CA -0.352 44.828 45.100 0.134 0.000 0.936 46 G HN 0.143 nan 8.290 nan 0.000 0.583 47 D N 1.278 121.729 120.400 0.084 0.000 2.382 47 D HA 0.419 5.059 4.640 0.001 0.000 0.259 47 D C 1.212 177.553 176.300 0.068 0.000 1.224 47 D CA 0.293 54.331 54.000 0.063 0.000 0.894 47 D CB 0.087 40.913 40.800 0.043 0.000 1.127 47 D HN 0.461 nan 8.370 nan 0.000 0.487 48 L N 2.981 124.241 121.223 0.062 0.000 3.358 48 L HA 0.052 4.392 4.340 0.001 0.000 0.301 48 L C 1.956 178.847 176.870 0.034 0.000 1.276 48 L CA -0.148 54.724 54.840 0.053 0.000 1.028 48 L CB 0.187 42.289 42.059 0.071 0.000 1.421 48 L HN 0.348 nan 8.230 nan 0.000 0.604 49 S N -0.472 115.246 115.700 0.029 0.000 2.383 49 S HA -0.088 4.383 4.470 0.001 0.000 0.229 49 S C 1.063 175.670 174.600 0.012 0.000 1.030 49 S CA 1.340 59.552 58.200 0.021 0.000 1.002 49 S CB -0.382 62.829 63.200 0.019 0.000 0.829 49 S HN 0.528 nan 8.310 nan 0.000 0.467 50 T N -3.764 110.795 114.554 0.008 0.000 2.865 50 T HA 0.607 4.958 4.350 0.001 0.000 0.294 50 T C -2.753 171.943 174.700 -0.008 0.000 1.119 50 T CA -1.714 60.386 62.100 -0.001 0.000 1.007 50 T CB 1.374 70.241 68.868 -0.002 0.000 1.225 50 T HN -0.182 nan 8.240 nan 0.000 0.515 51 P HA -0.056 nan 4.420 nan 0.000 0.215 51 P C 1.050 178.337 177.300 -0.021 0.000 1.157 51 P CA 1.081 64.164 63.100 -0.028 0.000 0.868 51 P CB 0.005 31.683 31.700 -0.037 0.000 0.788 52 D N -0.764 119.627 120.400 -0.016 0.000 2.117 52 D HA -0.127 4.514 4.640 0.001 0.000 0.197 52 D C 2.000 178.296 176.300 -0.006 0.000 0.987 52 D CA 1.621 55.614 54.000 -0.013 0.000 0.829 52 D CB -0.632 40.161 40.800 -0.011 0.000 0.961 52 D HN 0.054 nan 8.370 nan 0.000 0.460 53 A N 0.732 123.552 122.820 -0.001 0.000 1.902 53 A HA -0.132 4.189 4.320 0.001 0.000 0.217 53 A C 2.577 180.168 177.584 0.012 0.000 1.181 53 A CA 1.250 53.292 52.037 0.008 0.000 0.623 53 A CB -0.708 18.300 19.000 0.014 0.000 0.818 53 A HN 0.140 nan 8.150 nan 0.000 0.443 54 V N 0.042 119.960 119.914 0.007 0.000 2.270 54 V HA -0.278 3.843 4.120 0.001 0.000 0.245 54 V C 2.644 178.738 176.094 -0.000 0.000 1.043 54 V CA 1.999 64.303 62.300 0.008 0.000 1.014 54 V CB -0.718 31.101 31.823 -0.006 0.000 0.645 54 V HN 0.501 nan 8.190 nan 0.000 0.447 55 M N 0.635 120.229 119.600 -0.011 0.000 2.279 55 M HA -0.057 4.424 4.480 0.001 0.000 0.264 55 M C 2.061 178.355 176.300 -0.010 0.000 1.062 55 M CA 1.899 57.190 55.300 -0.015 0.000 1.099 55 M CB -1.608 30.980 32.600 -0.021 0.000 1.394 55 M HN 0.466 nan 8.290 nan 0.000 0.426 56 G N -0.296 108.500 108.800 -0.006 0.000 2.986 56 G HA2 -0.065 3.896 3.960 0.001 0.000 0.213 56 G HA3 -0.065 3.896 3.960 0.001 0.000 0.213 56 G C 0.626 175.523 174.900 -0.005 0.000 1.156 56 G CA -0.279 44.817 45.100 -0.007 0.000 0.763 56 G HN 0.379 nan 8.290 nan 0.000 0.547 57 N N 1.622 120.323 118.700 0.003 0.000 2.452 57 N HA 0.074 4.815 4.740 0.001 0.000 0.266 57 N C -1.104 174.393 175.510 -0.022 0.000 1.209 57 N CA -1.362 51.691 53.050 0.005 0.000 0.929 57 N CB 2.097 40.610 38.487 0.042 0.000 1.063 57 N HN -0.006 nan 8.380 nan 0.000 0.472 58 P HA -0.098 nan 4.420 nan 0.000 0.220 58 P C 0.606 177.833 177.300 -0.122 0.000 1.148 58 P CA 1.272 64.334 63.100 -0.064 0.000 0.803 58 P CB 0.529 32.196 31.700 -0.056 0.000 0.782 59 K N -0.396 119.880 120.400 -0.207 0.000 2.103 59 K HA -0.017 4.303 4.320 0.001 0.000 0.204 59 K C 2.132 178.466 176.600 -0.443 0.000 1.052 59 K CA 0.714 56.690 56.287 -0.518 0.000 0.945 59 K CB -0.734 31.244 32.500 -0.871 0.000 0.722 59 K HN -0.077 nan 8.250 nan 0.000 0.443 60 V N 1.700 121.559 119.914 -0.092 0.000 2.295 60 V HA -0.286 3.834 4.120 0.001 0.000 0.246 60 V C 1.873 177.991 176.094 0.040 0.000 1.049 60 V CA 1.772 64.131 62.300 0.099 0.000 1.024 60 V CB -0.344 31.525 31.823 0.076 0.000 0.648 60 V HN 0.282 nan 8.190 nan 0.000 0.447 61 K N 0.507 120.902 120.400 -0.009 0.000 2.063 61 K HA -0.153 4.168 4.320 0.001 0.000 0.208 61 K C 2.284 178.882 176.600 -0.003 0.000 1.048 61 K CA 1.598 57.879 56.287 -0.010 0.000 0.928 61 K CB -0.486 32.002 32.500 -0.020 0.000 0.713 61 K HN 0.472 nan 8.250 nan 0.000 0.442 62 A N 0.910 123.716 122.820 -0.023 0.000 1.930 62 A HA -0.213 4.108 4.320 0.001 0.000 0.217 62 A C 1.980 179.601 177.584 0.062 0.000 1.175 62 A CA 1.752 53.785 52.037 -0.005 0.000 0.627 62 A CB -0.670 18.299 19.000 -0.051 0.000 0.815 62 A HN 0.360 nan 8.150 nan 0.000 0.443 63 H N -0.394 118.680 119.070 0.007 0.000 2.357 63 H HA 0.031 4.587 4.556 -0.000 0.000 0.301 63 H C 2.188 177.576 175.328 0.101 0.000 1.082 63 H CA 1.634 57.757 56.048 0.126 0.000 1.342 63 H CB -0.552 29.403 29.762 0.322 0.000 1.389 63 H HN 0.334 nan 8.280 nan 0.000 0.511 64 G N 0.483 109.296 108.800 0.022 0.000 2.440 64 G HA2 -0.358 3.603 3.960 0.001 0.000 0.218 64 G HA3 -0.358 3.603 3.960 0.001 0.000 0.218 64 G C 1.716 176.597 174.900 -0.032 0.000 1.154 64 G CA 0.975 46.054 45.100 -0.034 0.000 0.767 64 G HN 0.498 nan 8.290 nan 0.000 0.552 65 K N 0.700 121.095 120.400 -0.007 0.000 2.057 65 K HA -0.096 4.224 4.320 0.001 0.000 0.207 65 K C 2.361 178.977 176.600 0.027 0.000 1.049 65 K CA 1.695 57.992 56.287 0.016 0.000 0.931 65 K CB -0.236 32.274 32.500 0.017 0.000 0.714 65 K HN 0.318 nan 8.250 nan 0.000 0.440 66 K N 0.414 120.813 120.400 -0.001 0.000 2.025 66 K HA -0.098 4.223 4.320 0.001 0.000 0.207 66 K C 1.915 178.521 176.600 0.010 0.000 1.049 66 K CA 1.409 57.704 56.287 0.013 0.000 0.933 66 K CB -0.003 32.506 32.500 0.016 0.000 0.714 66 K HN 0.052 nan 8.250 nan 0.000 0.438 67 V N 1.950 121.809 119.914 -0.093 0.000 2.261 67 V HA -0.260 3.860 4.120 0.001 0.000 0.246 67 V C 2.417 178.569 176.094 0.098 0.000 1.047 67 V CA 1.458 63.740 62.300 -0.030 0.000 1.015 67 V CB -0.372 31.377 31.823 -0.123 0.000 0.642 67 V HN 0.424 nan 8.190 nan 0.000 0.446 68 L N 0.373 121.653 121.223 0.094 0.000 2.201 68 L HA -0.073 4.268 4.340 0.001 0.000 0.212 68 L C 2.436 179.495 176.870 0.315 0.000 1.105 68 L CA 1.918 56.886 54.840 0.212 0.000 0.775 68 L CB -1.345 40.804 42.059 0.150 0.000 0.913 68 L HN 0.499 nan 8.230 nan 0.000 0.440 69 G N -0.766 108.163 108.800 0.215 0.000 2.402 69 G HA2 -0.219 3.742 3.960 0.001 0.000 0.216 69 G HA3 -0.219 3.742 3.960 0.001 0.000 0.216 69 G C 1.731 176.763 174.900 0.219 0.000 1.162 69 G CA 0.749 45.975 45.100 0.210 0.000 0.777 69 G HN 0.486 nan 8.290 nan 0.000 0.539 70 A N 0.486 123.436 122.820 0.216 0.000 1.902 70 A HA 0.064 4.385 4.320 0.001 0.000 0.217 70 A C 2.160 179.934 177.584 0.316 0.000 1.181 70 A CA 1.550 53.731 52.037 0.240 0.000 0.623 70 A CB -0.595 18.570 19.000 0.276 0.000 0.818 70 A HN 0.404 nan 8.150 nan 0.000 0.443 71 F N 0.853 120.905 119.950 0.170 0.000 2.069 71 F HA -0.198 4.328 4.527 -0.002 0.000 0.298 71 F C 2.726 178.535 175.800 0.015 0.000 1.113 71 F CA 2.018 60.077 58.000 0.099 0.000 1.214 71 F CB -0.475 38.535 39.000 0.018 0.000 0.978 71 F HN 0.234 nan 8.300 nan 0.000 0.474 72 S N 0.035 115.888 115.700 0.255 0.000 2.359 72 S HA -0.235 4.235 4.470 0.001 0.000 0.224 72 S C 1.791 176.386 174.600 -0.008 0.000 1.035 72 S CA 1.936 60.237 58.200 0.169 0.000 1.018 72 S CB -0.654 62.899 63.200 0.589 0.000 0.876 72 S HN 0.518 nan 8.310 nan 0.000 0.448 73 D N 0.558 120.991 120.400 0.055 0.000 2.178 73 D HA -0.011 4.630 4.640 0.001 0.000 0.201 73 D C 2.043 178.306 176.300 -0.061 0.000 0.980 73 D CA 1.169 55.173 54.000 0.007 0.000 0.842 73 D CB -0.999 39.828 40.800 0.044 0.000 0.948 73 D HN 0.545 nan 8.370 nan 0.000 0.472 74 G N 0.410 109.157 108.800 -0.088 0.000 2.448 74 G HA2 -0.188 3.773 3.960 0.001 0.000 0.219 74 G HA3 -0.188 3.773 3.960 0.001 0.000 0.219 74 G C 1.460 176.228 174.900 -0.221 0.000 1.127 74 G CA 0.122 45.160 45.100 -0.104 0.000 0.766 74 G HN 0.177 nan 8.290 nan 0.000 0.552 75 L N 0.955 121.949 121.223 -0.381 0.000 2.362 75 L HA 0.196 4.537 4.340 0.001 0.000 0.219 75 L C 2.908 179.585 176.870 -0.323 0.000 1.134 75 L CA 1.091 55.674 54.840 -0.428 0.000 0.807 75 L CB -0.498 41.204 42.059 -0.596 0.000 0.927 75 L HN 0.278 nan 8.230 nan 0.000 0.447 76 A N -2.239 120.365 122.820 -0.360 0.000 2.169 76 A HA -0.034 4.286 4.320 0.001 0.000 0.212 76 A C 0.898 178.061 177.584 -0.701 0.000 1.153 76 A CA 0.482 52.221 52.037 -0.498 0.000 0.756 76 A CB -0.665 17.989 19.000 -0.576 0.000 0.813 76 A HN 0.569 nan 8.150 nan 0.000 0.471 77 H N -1.281 117.696 119.070 -0.155 0.000 2.562 77 H HA 0.281 4.837 4.556 0.000 0.000 0.249 77 H C 0.771 176.020 175.328 -0.132 0.000 1.195 77 H CA -0.619 55.343 56.048 -0.143 0.000 0.938 77 H CB 0.523 30.177 29.762 -0.180 0.000 1.891 77 H HN 0.181 nan 8.280 nan 0.000 0.595 78 L N 0.755 121.925 121.223 -0.088 0.000 2.189 78 L HA -0.181 4.159 4.340 0.001 0.000 0.214 78 L C 1.437 178.274 176.870 -0.055 0.000 1.097 78 L CA 1.581 56.362 54.840 -0.098 0.000 0.764 78 L CB -0.323 41.645 42.059 -0.152 0.000 0.900 78 L HN 0.456 nan 8.230 nan 0.000 0.436 79 D N -1.068 119.312 120.400 -0.033 0.000 2.219 79 D HA -0.100 4.540 4.640 0.001 0.000 0.205 79 D C 0.861 177.155 176.300 -0.010 0.000 0.970 79 D CA 0.793 54.784 54.000 -0.014 0.000 0.851 79 D CB 0.022 40.819 40.800 -0.006 0.000 0.943 79 D HN 0.258 nan 8.370 nan 0.000 0.488 80 N N -0.147 118.550 118.700 -0.005 0.000 2.687 80 N HA 0.118 4.858 4.740 0.001 0.000 0.275 80 N C 0.618 176.105 175.510 -0.038 0.000 1.789 80 N CA -0.049 52.983 53.050 -0.030 0.000 0.806 80 N CB 0.057 38.516 38.487 -0.048 0.000 1.256 80 N HN -0.115 nan 8.380 nan 0.000 0.500 81 L N 0.285 121.507 121.223 -0.002 0.000 2.056 81 L HA -0.060 4.280 4.340 0.001 0.000 0.207 81 L C 2.134 179.062 176.870 0.097 0.000 1.078 81 L CA 1.030 55.922 54.840 0.086 0.000 0.749 81 L CB -0.149 41.975 42.059 0.108 0.000 0.901 81 L HN 0.361 nan 8.230 nan 0.000 0.433 82 K N 0.043 120.443 120.400 0.000 0.000 2.032 82 K HA -0.156 4.165 4.320 0.001 0.000 0.209 82 K C 2.116 178.715 176.600 -0.001 0.000 1.048 82 K CA 1.482 57.748 56.287 -0.036 0.000 0.927 82 K CB -0.497 31.866 32.500 -0.228 0.000 0.712 82 K HN 0.418 nan 8.250 nan 0.000 0.441 83 G N 0.369 109.140 108.800 -0.049 0.000 2.402 83 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 83 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 83 G C 1.463 176.281 174.900 -0.136 0.000 1.162 83 G CA 1.213 46.271 45.100 -0.071 0.000 0.777 83 G HN 0.230 nan 8.290 nan 0.000 0.539 84 T N 0.746 115.161 114.554 -0.231 0.000 2.788 84 T HA -0.049 4.302 4.350 0.001 0.000 0.268 84 T C 1.506 175.875 174.700 -0.551 0.000 1.044 84 T CA 0.820 62.642 62.100 -0.463 0.000 1.139 84 T CB -0.233 68.265 68.868 -0.617 0.000 0.867 84 T HN 0.232 nan 8.240 nan 0.000 0.454 85 F N 0.472 120.380 119.950 -0.071 0.000 2.664 85 F HA 0.556 5.088 4.527 0.007 0.000 0.303 85 F C 1.944 177.738 175.800 -0.009 0.000 1.092 85 F CA -0.927 57.041 58.000 -0.054 0.000 1.305 85 F CB -0.498 38.447 39.000 -0.091 0.000 1.054 85 F HN 0.070 nan 8.300 nan 0.000 0.565 86 A N 0.045 122.929 122.820 0.108 0.000 1.865 86 A HA -0.200 4.120 4.320 0.001 0.000 0.217 86 A C 2.312 179.952 177.584 0.093 0.000 1.191 86 A CA 2.626 54.731 52.037 0.113 0.000 0.623 86 A CB -1.129 17.913 19.000 0.070 0.000 0.826 86 A HN 0.304 nan 8.150 nan 0.000 0.444 87 T N 0.271 114.861 114.554 0.058 0.000 2.777 87 T HA -0.043 4.308 4.350 0.001 0.000 0.266 87 T C 1.818 176.579 174.700 0.102 0.000 1.040 87 T CA 1.320 63.452 62.100 0.053 0.000 1.141 87 T CB -0.330 68.552 68.868 0.023 0.000 0.868 87 T HN 0.326 nan 8.240 nan 0.000 0.444 88 L N 0.816 122.132 121.223 0.154 0.000 2.093 88 L HA -0.094 4.246 4.340 0.001 0.000 0.208 88 L C 2.887 179.938 176.870 0.301 0.000 1.085 88 L CA 0.956 55.951 54.840 0.258 0.000 0.755 88 L CB -0.497 41.746 42.059 0.307 0.000 0.904 88 L HN 0.303 nan 8.230 nan 0.000 0.435 89 S N -0.114 115.712 115.700 0.209 0.000 2.359 89 S HA -0.233 4.237 4.470 0.001 0.000 0.224 89 S C 1.797 176.485 174.600 0.146 0.000 1.035 89 S CA 1.625 59.959 58.200 0.222 0.000 1.018 89 S CB -0.106 63.231 63.200 0.228 0.000 0.876 89 S HN 0.437 nan 8.310 nan 0.000 0.448 90 E N 0.296 120.544 120.200 0.081 0.000 2.058 90 E HA -0.180 4.171 4.350 0.001 0.000 0.194 90 E C 2.125 178.711 176.600 -0.022 0.000 0.997 90 E CA 1.437 57.836 56.400 -0.002 0.000 0.801 90 E CB -0.342 29.356 29.700 -0.003 0.000 0.746 90 E HN 0.457 nan 8.360 nan 0.000 0.450 91 L N 0.614 121.855 121.223 0.030 0.000 2.017 91 L HA -0.200 4.141 4.340 0.001 0.000 0.208 91 L C 2.004 178.821 176.870 -0.089 0.000 1.073 91 L CA 2.007 56.829 54.840 -0.030 0.000 0.745 91 L CB -0.389 41.664 42.059 -0.010 0.000 0.894 91 L HN 0.090 nan 8.230 nan 0.000 0.432 92 H N -2.056 117.013 119.070 -0.001 0.000 2.421 92 H HA -0.167 4.390 4.556 0.002 0.000 0.298 92 H C 2.342 177.619 175.328 -0.086 0.000 1.087 92 H CA 1.750 57.842 56.048 0.072 0.000 1.330 92 H CB -0.458 29.530 29.762 0.376 0.000 1.388 92 H HN 0.578 nan 8.280 nan 0.000 0.526 93 C N 0.284 119.396 119.300 -0.314 0.000 2.631 93 C HA -0.078 4.382 4.460 0.001 0.000 0.283 93 C C 2.274 177.082 174.990 -0.303 0.000 1.295 93 C CA 0.909 59.521 59.018 -0.677 0.000 1.697 93 C CB -0.445 26.599 27.740 -1.159 0.000 2.128 93 C HN 0.529 nan 8.230 nan 0.000 0.503 94 D N 0.451 120.727 120.400 -0.207 0.000 2.144 94 D HA -0.058 4.582 4.640 0.001 0.000 0.200 94 D C 2.203 178.352 176.300 -0.251 0.000 0.978 94 D CA 1.196 55.127 54.000 -0.114 0.000 0.833 94 D CB -0.260 40.535 40.800 -0.009 0.000 0.961 94 D HN 0.524 nan 8.370 nan 0.000 0.470 95 K N -0.219 119.980 120.400 -0.334 0.000 2.329 95 K HA 0.235 4.556 4.320 0.001 0.000 0.198 95 K C 2.179 178.437 176.600 -0.571 0.000 1.085 95 K CA 0.090 56.161 56.287 -0.360 0.000 0.961 95 K CB 0.249 32.651 32.500 -0.163 0.000 0.971 95 K HN 0.167 nan 8.250 nan 0.000 0.502 96 L N 0.509 121.449 121.223 -0.472 0.000 2.416 96 L HA 0.109 4.450 4.340 0.001 0.000 0.216 96 L C -0.241 176.527 176.870 -0.170 0.000 1.098 96 L CA 0.116 54.781 54.840 -0.293 0.000 0.840 96 L CB -0.543 41.363 42.059 -0.254 0.000 0.981 96 L HN 0.298 nan 8.230 nan 0.000 0.462 97 H N -0.774 118.344 119.070 0.081 0.000 2.756 97 H HA -0.101 4.454 4.556 -0.001 0.000 0.315 97 H C -0.333 175.154 175.328 0.265 0.000 1.210 97 H CA 0.121 56.258 56.048 0.148 0.000 1.150 97 H CB -2.151 27.683 29.762 0.120 0.000 1.463 97 H HN 0.086 nan 8.280 nan 0.000 0.427 98 V N 1.507 121.576 119.914 0.258 0.000 2.385 98 V HA 0.041 4.162 4.120 0.001 0.000 0.269 98 V C 0.997 177.163 176.094 0.121 0.000 1.043 98 V CA -0.565 61.786 62.300 0.086 0.000 0.906 98 V CB 1.763 33.483 31.823 -0.172 0.000 0.995 98 V HN 0.301 nan 8.190 nan 0.000 0.467 99 D N 7.678 128.143 120.400 0.107 0.000 2.434 99 D HA 0.079 4.720 4.640 0.001 0.000 0.252 99 D C -1.514 174.536 176.300 -0.417 0.000 1.185 99 D CA -1.674 52.296 54.000 -0.050 0.000 0.886 99 D CB 1.795 42.619 40.800 0.041 0.000 1.148 99 D HN 0.235 nan 8.370 nan 0.000 0.483 100 P HA -0.137 nan 4.420 nan 0.000 0.223 100 P C 0.925 177.926 177.300 -0.499 0.000 1.144 100 P CA 0.731 63.365 63.100 -0.777 0.000 0.783 100 P CB 0.289 31.685 31.700 -0.507 0.000 0.771 101 E N 0.563 120.583 120.200 -0.299 0.000 2.160 101 E HA -0.209 4.142 4.350 0.001 0.000 0.195 101 E C 1.496 177.995 176.600 -0.168 0.000 0.991 101 E CA 1.592 57.898 56.400 -0.155 0.000 0.810 101 E CB -1.106 28.554 29.700 -0.067 0.000 0.742 101 E HN 0.271 nan 8.360 nan 0.000 0.466 102 N N -0.947 117.592 118.700 -0.268 0.000 2.149 102 N HA -0.141 4.599 4.740 0.001 0.000 0.188 102 N C 1.210 176.634 175.510 -0.144 0.000 1.019 102 N CA 1.391 54.317 53.050 -0.206 0.000 0.857 102 N CB -0.239 38.106 38.487 -0.237 0.000 0.997 102 N HN 0.165 nan 8.380 nan 0.000 0.426 103 F N 0.851 120.765 119.950 -0.059 0.000 2.171 103 F HA -0.009 4.519 4.527 0.002 0.000 0.300 103 F C 2.176 177.938 175.800 -0.064 0.000 1.090 103 F CA 0.770 58.721 58.000 -0.080 0.000 1.293 103 F CB -0.552 38.373 39.000 -0.125 0.000 1.013 103 F HN -0.117 nan 8.300 nan 0.000 0.486 104 R N 0.335 120.881 120.500 0.077 0.000 2.075 104 R HA -0.037 4.303 4.340 0.001 0.000 0.232 104 R C 2.272 178.567 176.300 -0.009 0.000 1.126 104 R CA 0.868 56.986 56.100 0.031 0.000 0.963 104 R CB -0.933 29.368 30.300 0.001 0.000 0.858 104 R HN 0.265 nan 8.270 nan 0.000 0.435 105 L N -0.038 121.141 121.223 -0.073 0.000 2.017 105 L HA -0.175 4.166 4.340 0.001 0.000 0.208 105 L C 2.187 179.037 176.870 -0.033 0.000 1.073 105 L CA 0.926 55.665 54.840 -0.168 0.000 0.745 105 L CB -0.552 41.299 42.059 -0.347 0.000 0.894 105 L HN 0.186 nan 8.230 nan 0.000 0.432 106 L N 0.337 121.568 121.223 0.012 0.000 2.046 106 L HA -0.099 4.242 4.340 0.001 0.000 0.208 106 L C 2.367 179.246 176.870 0.013 0.000 1.077 106 L CA 2.161 57.023 54.840 0.036 0.000 0.747 106 L CB -1.107 40.992 42.059 0.065 0.000 0.896 106 L HN 0.151 nan 8.230 nan 0.000 0.432 107 G N -0.726 108.091 108.800 0.028 0.000 2.440 107 G HA2 -0.331 3.630 3.960 0.001 0.000 0.218 107 G HA3 -0.331 3.630 3.960 0.001 0.000 0.218 107 G C 1.452 176.382 174.900 0.049 0.000 1.154 107 G CA 0.923 46.044 45.100 0.034 0.000 0.767 107 G HN 0.463 nan 8.290 nan 0.000 0.552 108 N N 0.169 118.902 118.700 0.055 0.000 2.244 108 N HA -0.066 4.675 4.740 0.001 0.000 0.183 108 N C 2.304 177.860 175.510 0.077 0.000 1.016 108 N CA 0.855 53.952 53.050 0.079 0.000 0.866 108 N CB -0.324 38.212 38.487 0.083 0.000 0.980 108 N HN 0.203 nan 8.380 nan 0.000 0.430 109 V N 1.217 121.176 119.914 0.075 0.000 2.427 109 V HA -0.140 3.980 4.120 0.001 0.000 0.248 109 V C 2.312 178.398 176.094 -0.013 0.000 1.051 109 V CA 0.828 63.160 62.300 0.052 0.000 1.048 109 V CB -0.452 31.416 31.823 0.074 0.000 0.666 109 V HN 0.185 nan 8.190 nan 0.000 0.456 110 L N 0.084 121.286 121.223 -0.034 0.000 2.042 110 L HA -0.127 4.214 4.340 0.001 0.000 0.210 110 L C 2.360 179.176 176.870 -0.090 0.000 1.076 110 L CA 1.911 56.698 54.840 -0.089 0.000 0.749 110 L CB -0.546 41.421 42.059 -0.154 0.000 0.893 110 L HN 0.134 nan 8.230 nan 0.000 0.432 111 V N -1.262 118.640 119.914 -0.020 0.000 2.343 111 V HA -0.355 3.766 4.120 0.001 0.000 0.247 111 V C 2.643 178.662 176.094 -0.126 0.000 1.051 111 V CA 1.876 64.170 62.300 -0.010 0.000 1.036 111 V CB -0.845 31.083 31.823 0.174 0.000 0.654 111 V HN 0.638 nan 8.190 nan 0.000 0.451 112 C N -0.717 118.556 119.300 -0.046 0.000 2.429 112 C HA -0.110 4.351 4.460 0.001 0.000 0.277 112 C C 2.762 177.697 174.990 -0.091 0.000 1.262 112 C CA 0.878 59.868 59.018 -0.047 0.000 1.733 112 C CB -0.829 26.903 27.740 -0.014 0.000 2.010 112 C HN 0.446 nan 8.230 nan 0.000 0.483 113 V N 0.911 120.762 119.914 -0.105 0.000 2.343 113 V HA -0.214 3.906 4.120 0.001 0.000 0.247 113 V C 2.330 178.329 176.094 -0.158 0.000 1.051 113 V CA 1.832 64.080 62.300 -0.086 0.000 1.036 113 V CB -0.586 31.164 31.823 -0.121 0.000 0.654 113 V HN 0.553 nan 8.190 nan 0.000 0.451 114 L N 0.003 121.033 121.223 -0.322 0.000 2.046 114 L HA -0.167 4.174 4.340 0.001 0.000 0.208 114 L C 2.754 179.326 176.870 -0.497 0.000 1.077 114 L CA 1.605 56.200 54.840 -0.410 0.000 0.747 114 L CB -0.868 40.794 42.059 -0.662 0.000 0.896 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 A N -0.962 121.405 122.820 -0.754 0.000 1.908 115 A HA -0.288 4.032 4.320 0.001 0.000 0.218 115 A C 2.279 179.845 177.584 -0.029 0.000 1.181 115 A CA 1.798 53.615 52.037 -0.366 0.000 0.627 115 A CB -1.003 17.933 19.000 -0.108 0.000 0.818 115 A HN 0.526 nan 8.150 nan 0.000 0.445 116 H N -1.949 117.054 119.070 -0.112 0.000 2.353 116 H HA -0.179 4.378 4.556 0.002 0.000 0.300 116 H C 2.142 177.412 175.328 -0.098 0.000 1.090 116 H CA 2.016 58.025 56.048 -0.064 0.000 1.327 116 H CB 0.003 29.738 29.762 -0.045 0.000 1.383 116 H HN 0.636 nan 8.280 nan 0.000 0.508 117 H N -0.869 117.998 119.070 -0.339 0.000 2.357 117 H HA -0.070 4.487 4.556 0.001 0.000 0.301 117 H C 1.448 176.360 175.328 -0.693 0.000 1.082 117 H CA 1.858 57.543 56.048 -0.604 0.000 1.342 117 H CB -0.081 29.192 29.762 -0.815 0.000 1.389 117 H HN 0.292 nan 8.280 nan 0.000 0.511 118 F N -0.719 119.215 119.950 -0.026 0.000 2.749 118 F HA 0.230 4.756 4.527 -0.000 0.000 0.300 118 F C 1.932 177.750 175.800 0.030 0.000 1.103 118 F CA 0.515 58.520 58.000 0.009 0.000 1.342 118 F CB -0.067 38.970 39.000 0.062 0.000 1.098 118 F HN 0.307 nan 8.300 nan 0.000 0.586 119 G N 1.958 110.836 108.800 0.131 0.000 2.634 119 G HA2 -0.469 3.491 3.960 0.001 0.000 0.309 119 G HA3 -0.469 3.491 3.960 0.001 0.000 0.309 119 G C 1.406 176.419 174.900 0.188 0.000 1.265 119 G CA 0.840 46.009 45.100 0.114 0.000 0.998 119 G HN 0.464 nan 8.290 nan 0.000 0.551 120 K N 0.929 121.409 120.400 0.134 0.000 2.281 120 K HA -0.039 4.281 4.320 0.001 0.000 0.203 120 K C 1.956 178.638 176.600 0.136 0.000 1.046 120 K CA 2.187 58.546 56.287 0.120 0.000 0.938 120 K CB -0.224 32.322 32.500 0.076 0.000 0.737 120 K HN 0.689 nan 8.250 nan 0.000 0.458 121 E N 0.274 120.581 120.200 0.178 0.000 2.347 121 E HA -0.101 4.250 4.350 0.001 0.000 0.196 121 E C 0.012 176.721 176.600 0.183 0.000 1.008 121 E CA 0.264 56.758 56.400 0.158 0.000 0.852 121 E CB -0.081 29.719 29.700 0.167 0.000 0.783 121 E HN 0.255 nan 8.360 nan 0.000 0.505 122 F N 3.239 123.240 119.950 0.086 0.000 2.626 122 F HA 0.059 4.585 4.527 -0.003 0.000 0.353 122 F C 0.547 176.383 175.800 0.060 0.000 1.230 122 F CA -0.594 57.444 58.000 0.064 0.000 1.298 122 F CB -0.451 38.611 39.000 0.103 0.000 1.670 122 F HN -0.209 nan 8.300 nan 0.000 0.633 123 T N 1.619 116.101 114.554 -0.121 0.000 2.813 123 T HA 0.199 4.550 4.350 0.001 0.000 0.297 123 T C -1.552 173.023 174.700 -0.208 0.000 1.036 123 T CA -1.414 60.622 62.100 -0.107 0.000 1.044 123 T CB 1.064 69.896 68.868 -0.059 0.000 0.993 123 T HN 0.168 nan 8.240 nan 0.000 0.535 124 P HA -0.049 nan 4.420 nan 0.000 0.216 124 P C -1.467 175.762 177.300 -0.119 0.000 1.157 124 P CA 1.394 64.435 63.100 -0.098 0.000 0.880 124 P CB -1.197 30.480 31.700 -0.038 0.000 0.791 125 P HA -0.078 nan 4.420 nan 0.000 0.217 125 P C 1.626 178.860 177.300 -0.111 0.000 1.151 125 P CA 0.950 64.001 63.100 -0.083 0.000 0.828 125 P CB -0.454 31.212 31.700 -0.057 0.000 0.788 126 V N 0.255 120.066 119.914 -0.172 0.000 2.358 126 V HA -0.265 3.856 4.120 0.001 0.000 0.246 126 V C 2.796 178.731 176.094 -0.264 0.000 1.047 126 V CA 1.974 64.167 62.300 -0.178 0.000 1.035 126 V CB -1.290 30.415 31.823 -0.197 0.000 0.658 126 V HN 0.187 nan 8.190 nan 0.000 0.452 127 Q N 0.251 119.697 119.800 -0.591 0.000 2.061 127 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 127 Q C 2.249 178.231 176.000 -0.029 0.000 0.984 127 Q CA 2.254 57.796 55.803 -0.436 0.000 0.846 127 Q CB -0.337 28.194 28.738 -0.344 0.000 0.902 127 Q HN 0.602 nan 8.270 nan 0.000 0.421 128 A N 0.881 123.670 122.820 -0.052 0.000 1.908 128 A HA -0.177 4.144 4.320 0.001 0.000 0.218 128 A C 2.312 179.903 177.584 0.011 0.000 1.181 128 A CA 1.954 53.989 52.037 -0.003 0.000 0.627 128 A CB -1.090 17.898 19.000 -0.021 0.000 0.818 128 A HN 0.611 nan 8.150 nan 0.000 0.445 129 A N -1.649 121.166 122.820 -0.009 0.000 1.877 129 A HA -0.083 4.238 4.320 0.001 0.000 0.216 129 A C 2.102 179.656 177.584 -0.049 0.000 1.186 129 A CA 1.556 53.560 52.037 -0.054 0.000 0.620 129 A CB -0.829 18.114 19.000 -0.095 0.000 0.822 129 A HN 0.576 nan 8.150 nan 0.000 0.443 130 Y N 0.273 120.599 120.300 0.043 0.000 2.274 130 Y HA -0.204 4.345 4.550 -0.002 0.000 0.290 130 Y C 2.847 178.820 175.900 0.122 0.000 1.145 130 Y CA 1.680 59.860 58.100 0.134 0.000 1.203 130 Y CB -0.030 38.601 38.460 0.285 0.000 0.984 130 Y HN 0.328 nan 8.280 nan 0.000 0.533 131 Q N 0.478 120.413 119.800 0.225 0.000 2.084 131 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 131 Q C 2.054 178.108 176.000 0.091 0.000 0.978 131 Q CA 1.481 57.376 55.803 0.153 0.000 0.844 131 Q CB -0.301 28.505 28.738 0.112 0.000 0.898 131 Q HN 0.509 nan 8.270 nan 0.000 0.426 132 K N -0.037 120.390 120.400 0.045 0.000 2.057 132 K HA -0.092 4.229 4.320 0.001 0.000 0.207 132 K C 2.241 178.837 176.600 -0.006 0.000 1.049 132 K CA 1.243 57.534 56.287 0.007 0.000 0.931 132 K CB -0.105 32.378 32.500 -0.028 0.000 0.714 132 K HN -0.017 nan 8.250 nan 0.000 0.440 133 V N 0.885 120.784 119.914 -0.024 0.000 2.295 133 V HA -0.225 3.896 4.120 0.001 0.000 0.246 133 V C 2.236 178.355 176.094 0.041 0.000 1.049 133 V CA 1.499 63.768 62.300 -0.051 0.000 1.024 133 V CB -0.318 31.416 31.823 -0.148 0.000 0.648 133 V HN 0.115 nan 8.190 nan 0.000 0.447 134 V N 0.007 120.009 119.914 0.146 0.000 2.343 134 V HA -0.262 3.859 4.120 0.001 0.000 0.247 134 V C 2.645 178.792 176.094 0.088 0.000 1.051 134 V CA 2.107 64.516 62.300 0.182 0.000 1.036 134 V CB -0.744 31.203 31.823 0.207 0.000 0.654 134 V HN 0.569 nan 8.190 nan 0.000 0.451 135 A N -0.102 122.754 122.820 0.061 0.000 1.898 135 A HA -0.053 4.268 4.320 0.001 0.000 0.216 135 A C 2.393 179.978 177.584 0.003 0.000 1.181 135 A CA 1.793 53.850 52.037 0.034 0.000 0.620 135 A CB -1.174 17.846 19.000 0.033 0.000 0.819 135 A HN 0.535 nan 8.150 nan 0.000 0.442 136 G N -0.402 108.390 108.800 -0.012 0.000 2.446 136 G HA2 -0.150 3.811 3.960 0.001 0.000 0.217 136 G HA3 -0.150 3.811 3.960 0.001 0.000 0.217 136 G C 1.520 176.374 174.900 -0.076 0.000 1.168 136 G CA 1.346 46.422 45.100 -0.039 0.000 0.771 136 G HN 0.317 nan 8.290 nan 0.000 0.551 137 V N 1.540 121.388 119.914 -0.111 0.000 2.343 137 V HA -0.118 4.003 4.120 0.001 0.000 0.247 137 V C 3.332 179.248 176.094 -0.296 0.000 1.051 137 V CA 2.023 64.160 62.300 -0.270 0.000 1.036 137 V CB -0.876 30.797 31.823 -0.250 0.000 0.654 137 V HN 0.484 nan 8.190 nan 0.000 0.451 138 A N 0.049 122.788 122.820 -0.134 0.000 1.902 138 A HA -0.240 4.081 4.320 0.001 0.000 0.217 138 A C 2.117 179.680 177.584 -0.034 0.000 1.181 138 A CA 2.042 54.044 52.037 -0.059 0.000 0.623 138 A CB -0.708 18.332 19.000 0.067 0.000 0.818 138 A HN 0.642 nan 8.150 nan 0.000 0.443 139 N N 0.052 118.735 118.700 -0.027 0.000 2.142 139 N HA -0.118 4.623 4.740 0.001 0.000 0.186 139 N C 2.014 177.531 175.510 0.013 0.000 1.023 139 N CA 1.210 54.264 53.050 0.007 0.000 0.852 139 N CB -0.226 38.263 38.487 0.003 0.000 0.998 139 N HN 0.490 nan 8.380 nan 0.000 0.424 140 A N 1.418 124.209 122.820 -0.048 0.000 1.933 140 A HA -0.047 4.274 4.320 0.001 0.000 0.218 140 A C 2.198 179.793 177.584 0.018 0.000 1.175 140 A CA 0.905 52.938 52.037 -0.006 0.000 0.628 140 A CB -0.586 18.434 19.000 0.034 0.000 0.814 140 A HN 0.177 nan 8.150 nan 0.000 0.444 141 L N -1.223 119.888 121.223 -0.188 0.000 2.395 141 L HA -0.039 4.302 4.340 0.001 0.000 0.218 141 L C 2.626 179.548 176.870 0.087 0.000 1.130 141 L CA 0.705 55.381 54.840 -0.273 0.000 0.826 141 L CB -0.133 41.306 42.059 -1.032 0.000 0.941 141 L HN 0.437 nan 8.230 nan 0.000 0.451 142 A N -2.075 120.828 122.820 0.140 0.000 2.220 142 A HA -0.102 4.219 4.320 0.001 0.000 0.211 142 A C 2.053 179.825 177.584 0.313 0.000 1.176 142 A CA 0.057 52.190 52.037 0.160 0.000 0.834 142 A CB -0.634 18.375 19.000 0.015 0.000 0.868 142 A HN 0.411 nan 8.150 nan 0.000 0.488 143 H N 0.569 119.744 119.070 0.176 0.000 2.390 143 H HA -0.088 4.467 4.556 -0.002 0.000 0.298 143 H C 0.663 176.102 175.328 0.185 0.000 1.106 143 H CA 1.520 57.656 56.048 0.148 0.000 1.297 143 H CB 0.257 30.076 29.762 0.096 0.000 1.375 143 H HN 0.203 nan 8.280 nan 0.000 0.509 144 K N 0.531 121.021 120.400 0.150 0.000 2.387 144 K HA 0.016 4.337 4.320 0.001 0.000 0.198 144 K C -0.478 176.217 176.600 0.159 0.000 1.022 144 K CA -0.208 56.099 56.287 0.033 0.000 1.128 144 K CB -0.141 32.378 32.500 0.031 0.000 0.853 144 K HN 0.214 nan 8.250 nan 0.000 0.523 145 Y N 1.853 122.228 120.300 0.125 0.000 2.480 145 Y HA -0.006 4.553 4.550 0.014 0.000 0.338 145 Y C 1.176 177.214 175.900 0.230 0.000 1.220 145 Y CA 0.345 58.562 58.100 0.195 0.000 1.430 145 Y CB 0.415 38.960 38.460 0.141 0.000 1.311 145 Y HN 0.308 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.139 119.070 0.115 0.000 2.539 146 H HA 0.000 4.556 4.556 0.001 0.000 0.296 146 H CA 0.000 56.088 56.048 0.067 0.000 1.023 146 H CB 0.000 29.772 29.762 0.017 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496