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 1y7g_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE EAFRLLGNVL 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 H N 2.994 122.041 119.070 -0.039 0.000 2.483 2 H HA 0.429 4.984 4.556 -0.003 0.000 0.224 2 H C -1.293 174.008 175.328 -0.045 0.000 1.690 2 H CA -0.431 55.595 56.048 -0.036 0.000 1.217 2 H CB 0.513 30.259 29.762 -0.027 0.000 1.619 2 H HN 0.467 nan 8.280 nan 0.000 0.528 3 L N 3.631 124.699 121.223 -0.258 0.000 2.283 3 L HA 0.070 4.409 4.340 -0.003 0.000 0.287 3 L C 1.006 177.674 176.870 -0.337 0.000 1.073 3 L CA -0.112 54.566 54.840 -0.270 0.000 0.822 3 L CB 1.264 43.213 42.059 -0.183 0.000 1.186 3 L HN 0.486 nan 8.230 nan 0.000 0.436 4 T N 1.636 115.966 114.554 -0.373 0.000 2.860 4 T HA 0.231 4.580 4.350 -0.003 0.000 0.299 4 T C -1.685 172.913 174.700 -0.171 0.000 1.045 4 T CA -1.373 60.561 62.100 -0.276 0.000 1.071 4 T CB 0.927 69.662 68.868 -0.222 0.000 0.985 4 T HN 0.381 nan 8.240 nan 0.000 0.537 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 1.630 178.877 177.300 -0.088 0.000 1.154 5 P CA 1.289 64.332 63.100 -0.094 0.000 0.865 5 P CB 0.008 31.667 31.700 -0.069 0.000 0.789 6 E N 0.201 120.352 120.200 -0.081 0.000 2.204 6 E HA -0.186 4.163 4.350 -0.003 0.000 0.194 6 E C 1.684 178.234 176.600 -0.083 0.000 0.989 6 E CA 1.160 57.518 56.400 -0.069 0.000 0.824 6 E CB -0.919 28.749 29.700 -0.054 0.000 0.756 6 E HN 0.426 nan 8.360 nan 0.000 0.477 7 E N 1.002 121.136 120.200 -0.110 0.000 2.112 7 E HA -0.093 4.256 4.350 -0.003 0.000 0.190 7 E C 2.025 178.534 176.600 -0.151 0.000 0.979 7 E CA 0.804 57.127 56.400 -0.128 0.000 0.814 7 E CB 0.027 29.638 29.700 -0.148 0.000 0.762 7 E HN 0.106 nan 8.360 nan 0.000 0.460 8 K N 0.859 121.172 120.400 -0.146 0.000 2.097 8 K HA -0.117 4.202 4.320 -0.003 0.000 0.205 8 K C 2.260 178.789 176.600 -0.117 0.000 1.050 8 K CA 1.415 57.613 56.287 -0.149 0.000 0.938 8 K CB -0.050 32.370 32.500 -0.133 0.000 0.718 8 K HN 0.033 nan 8.250 nan 0.000 0.442 9 S N -0.246 115.402 115.700 -0.087 0.000 2.387 9 S HA -0.036 4.432 4.470 -0.003 0.000 0.226 9 S C 2.097 176.674 174.600 -0.039 0.000 1.026 9 S CA 0.863 59.030 58.200 -0.055 0.000 0.972 9 S CB -0.221 62.952 63.200 -0.044 0.000 0.814 9 S HN 0.354 nan 8.310 nan 0.000 0.477 10 A N 1.118 123.906 122.820 -0.055 0.000 1.930 10 A HA 0.138 4.456 4.320 -0.003 0.000 0.217 10 A C 2.399 179.972 177.584 -0.018 0.000 1.175 10 A CA 1.456 53.474 52.037 -0.032 0.000 0.627 10 A CB -1.058 17.911 19.000 -0.052 0.000 0.815 10 A HN 0.457 nan 8.150 nan 0.000 0.443 11 V N -0.600 119.229 119.914 -0.140 0.000 2.295 11 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 11 V C 2.780 178.891 176.094 0.029 0.000 1.049 11 V CA 2.555 64.675 62.300 -0.299 0.000 1.024 11 V CB -1.008 30.498 31.823 -0.530 0.000 0.648 11 V HN 0.588 nan 8.190 nan 0.000 0.447 12 T N -0.097 114.462 114.554 0.008 0.000 2.708 12 T HA -0.138 4.210 4.350 -0.003 0.000 0.266 12 T C 2.003 176.783 174.700 0.133 0.000 1.037 12 T CA 1.605 63.754 62.100 0.081 0.000 1.146 12 T CB -0.359 68.506 68.868 -0.005 0.000 0.865 12 T HN 0.564 nan 8.240 nan 0.000 0.435 13 A N 0.877 123.748 122.820 0.084 0.000 1.902 13 A HA -0.024 4.295 4.320 -0.003 0.000 0.217 13 A C 2.224 179.862 177.584 0.090 0.000 1.181 13 A CA 1.370 53.452 52.037 0.074 0.000 0.623 13 A CB -0.799 18.226 19.000 0.041 0.000 0.818 13 A HN 0.437 nan 8.150 nan 0.000 0.443 14 L N -1.493 119.800 121.223 0.116 0.000 2.072 14 L HA -0.075 4.264 4.340 -0.003 0.000 0.205 14 L C 2.269 179.198 176.870 0.098 0.000 1.079 14 L CA 1.494 56.338 54.840 0.007 0.000 0.752 14 L CB -0.465 41.601 42.059 0.011 0.000 0.906 14 L HN 0.673 nan 8.230 nan 0.000 0.436 15 W N 0.326 121.697 121.300 0.118 0.000 2.387 15 W HA -0.159 4.499 4.660 -0.003 0.000 0.272 15 W C 1.851 178.439 176.519 0.116 0.000 1.224 15 W CA 1.128 58.568 57.345 0.157 0.000 1.210 15 W CB -0.238 29.341 29.460 0.198 0.000 1.125 15 W HN 0.405 nan 8.180 nan 0.000 0.572 16 G N 0.527 109.427 108.800 0.167 0.000 2.422 16 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.218 16 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.218 16 G C 1.457 176.381 174.900 0.041 0.000 1.140 16 G CA 0.622 45.778 45.100 0.093 0.000 0.775 16 G HN 0.268 nan 8.290 nan 0.000 0.545 17 K N -0.022 120.416 120.400 0.065 0.000 2.426 17 K HA 0.218 4.537 4.320 -0.003 0.000 0.193 17 K C 0.162 176.852 176.600 0.151 0.000 1.028 17 K CA -0.240 56.143 56.287 0.160 0.000 1.047 17 K CB 0.772 33.491 32.500 0.364 0.000 0.821 17 K HN 0.135 nan 8.250 nan 0.000 0.513 18 V N 2.820 122.704 119.914 -0.050 0.000 2.649 18 V HA 0.018 4.137 4.120 -0.003 0.000 0.292 18 V C 0.148 176.100 176.094 -0.236 0.000 1.055 18 V CA -0.762 61.400 62.300 -0.231 0.000 1.023 18 V CB 1.058 32.407 31.823 -0.791 0.000 0.992 18 V HN 0.224 nan 8.190 nan 0.000 0.480 19 N N 3.878 122.475 118.700 -0.172 0.000 2.801 19 N HA 0.085 4.824 4.740 -0.003 0.000 0.235 19 N C 0.727 176.162 175.510 -0.125 0.000 1.069 19 N CA -0.020 52.962 53.050 -0.112 0.000 0.946 19 N CB 1.250 39.698 38.487 -0.064 0.000 1.212 19 N HN 0.519 nan 8.380 nan 0.000 0.509 20 V N 2.329 122.170 119.914 -0.122 0.000 2.453 20 V HA -0.211 3.907 4.120 -0.003 0.000 0.252 20 V C 1.272 177.356 176.094 -0.016 0.000 1.068 20 V CA 1.974 64.241 62.300 -0.055 0.000 1.070 20 V CB -0.252 31.614 31.823 0.070 0.000 0.664 20 V HN 0.461 nan 8.190 nan 0.000 0.461 21 D N 0.233 120.625 120.400 -0.013 0.000 2.087 21 D HA -0.243 4.396 4.640 -0.003 0.000 0.192 21 D C 2.057 178.348 176.300 -0.015 0.000 0.993 21 D CA 2.222 56.219 54.000 -0.005 0.000 0.828 21 D CB -0.271 40.526 40.800 -0.005 0.000 0.968 21 D HN 0.830 nan 8.370 nan 0.000 0.448 22 E N 0.638 120.824 120.200 -0.024 0.000 2.031 22 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 22 E C 2.197 178.780 176.600 -0.028 0.000 0.994 22 E CA 1.082 57.474 56.400 -0.013 0.000 0.800 22 E CB 0.029 29.729 29.700 0.000 0.000 0.752 22 E HN -0.016 nan 8.360 nan 0.000 0.447 23 V N 0.932 120.793 119.914 -0.088 0.000 2.407 23 V HA -0.177 3.942 4.120 -0.003 0.000 0.248 23 V C 2.403 178.434 176.094 -0.105 0.000 1.055 23 V CA 1.813 64.011 62.300 -0.171 0.000 1.049 23 V CB -0.898 30.758 31.823 -0.278 0.000 0.662 23 V HN 0.549 nan 8.190 nan 0.000 0.455 24 G N 0.200 108.967 108.800 -0.056 0.000 2.421 24 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.216 24 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.216 24 G C 1.640 176.524 174.900 -0.026 0.000 1.171 24 G CA 0.951 46.035 45.100 -0.028 0.000 0.775 24 G HN 0.571 nan 8.290 nan 0.000 0.543 25 G N 0.191 108.979 108.800 -0.021 0.000 2.421 25 G HA2 -0.139 3.820 3.960 -0.003 0.000 0.216 25 G HA3 -0.139 3.820 3.960 -0.003 0.000 0.216 25 G C 1.648 176.537 174.900 -0.018 0.000 1.171 25 G CA 1.055 46.147 45.100 -0.014 0.000 0.775 25 G HN 0.420 nan 8.290 nan 0.000 0.543 26 E N 0.492 120.679 120.200 -0.022 0.000 2.047 26 E HA -0.059 4.290 4.350 -0.003 0.000 0.191 26 E C 2.994 179.570 176.600 -0.041 0.000 0.987 26 E CA 0.941 57.329 56.400 -0.020 0.000 0.799 26 E CB -0.201 29.501 29.700 0.004 0.000 0.752 26 E HN 0.348 nan 8.360 nan 0.000 0.449 27 A N 1.153 123.938 122.820 -0.059 0.000 1.873 27 A HA -0.159 4.160 4.320 -0.003 0.000 0.215 27 A C 2.201 179.768 177.584 -0.027 0.000 1.186 27 A CA 1.071 53.074 52.037 -0.058 0.000 0.616 27 A CB -0.619 18.329 19.000 -0.087 0.000 0.823 27 A HN 0.223 nan 8.150 nan 0.000 0.442 28 L N -0.048 121.163 121.223 -0.020 0.000 2.027 28 L HA 0.014 4.352 4.340 -0.003 0.000 0.206 28 L C 2.475 179.329 176.870 -0.027 0.000 1.074 28 L CA 2.158 56.993 54.840 -0.008 0.000 0.745 28 L CB -0.931 41.131 42.059 0.005 0.000 0.898 28 L HN 0.331 nan 8.230 nan 0.000 0.433 29 G N -0.847 107.935 108.800 -0.030 0.000 2.459 29 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.217 29 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.217 29 G C 1.758 176.632 174.900 -0.043 0.000 1.183 29 G CA 0.852 45.932 45.100 -0.034 0.000 0.776 29 G HN 0.351 nan 8.290 nan 0.000 0.552 30 R N -0.533 119.938 120.500 -0.048 0.000 2.127 30 R HA -0.044 4.294 4.340 -0.003 0.000 0.238 30 R C 2.538 178.796 176.300 -0.069 0.000 1.134 30 R CA 1.223 57.282 56.100 -0.069 0.000 0.975 30 R CB -0.417 29.841 30.300 -0.071 0.000 0.865 30 R HN 0.415 nan 8.270 nan 0.000 0.447 31 L N 0.872 122.087 121.223 -0.013 0.000 2.056 31 L HA -0.115 4.224 4.340 -0.003 0.000 0.207 31 L C 1.874 178.744 176.870 -0.001 0.000 1.078 31 L CA 1.577 56.450 54.840 0.055 0.000 0.749 31 L CB -0.156 41.961 42.059 0.096 0.000 0.901 31 L HN 0.108 nan 8.230 nan 0.000 0.433 32 L N -1.590 119.623 121.223 -0.016 0.000 2.275 32 L HA -0.120 4.218 4.340 -0.003 0.000 0.215 32 L C 2.173 179.002 176.870 -0.068 0.000 1.119 32 L CA 0.452 55.281 54.840 -0.019 0.000 0.790 32 L CB -0.577 41.481 42.059 -0.002 0.000 0.919 32 L HN 0.174 nan 8.230 nan 0.000 0.443 33 V N -1.178 118.675 119.914 -0.102 0.000 2.374 33 V HA -0.107 4.011 4.120 -0.003 0.000 0.241 33 V C 2.305 178.263 176.094 -0.225 0.000 1.034 33 V CA 0.937 63.161 62.300 -0.126 0.000 1.037 33 V CB 0.181 31.943 31.823 -0.101 0.000 0.682 33 V HN 0.122 nan 8.190 nan 0.000 0.463 34 V N -1.098 118.600 119.914 -0.360 0.000 2.427 34 V HA -0.135 3.983 4.120 -0.003 0.000 0.248 34 V C 0.833 176.357 176.094 -0.949 0.000 1.051 34 V CA 1.431 63.326 62.300 -0.675 0.000 1.048 34 V CB -0.700 30.620 31.823 -0.838 0.000 0.666 34 V HN 0.645 nan 8.190 nan 0.000 0.456 35 Y N 0.104 120.159 120.300 -0.408 0.000 2.658 35 Y HA 0.402 4.950 4.550 -0.003 0.000 0.362 35 Y C -1.691 173.753 175.900 -0.759 0.000 1.017 35 Y CA -2.977 54.539 58.100 -0.973 0.000 1.134 35 Y CB 0.204 37.898 38.460 -1.277 0.000 1.144 35 Y HN 0.123 nan 8.280 nan 0.000 0.655 36 P HA -0.211 nan 4.420 nan 0.000 0.222 36 P C 1.098 178.417 177.300 0.032 0.000 1.142 36 P CA 1.622 64.686 63.100 -0.060 0.000 0.788 36 P CB -0.058 31.659 31.700 0.027 0.000 0.767 37 W N 1.014 122.362 121.300 0.081 0.000 2.425 37 W HA -0.087 4.571 4.660 -0.003 0.000 0.277 37 W C 1.752 178.269 176.519 -0.004 0.000 1.231 37 W CA 1.577 58.934 57.345 0.020 0.000 1.248 37 W CB -2.462 27.009 29.460 0.017 0.000 1.117 37 W HN -0.044 nan 8.180 nan 0.000 0.568 38 T N -1.282 113.209 114.554 -0.105 0.000 3.051 38 T HA -0.170 4.178 4.350 -0.003 0.000 0.269 38 T C 1.483 176.295 174.700 0.186 0.000 1.127 38 T CA 1.467 63.623 62.100 0.094 0.000 1.107 38 T CB -0.563 68.358 68.868 0.087 0.000 0.898 38 T HN 0.491 nan 8.240 nan 0.000 0.517 39 Q N 0.937 120.798 119.800 0.101 0.000 2.500 39 Q HA -0.016 4.322 4.340 -0.003 0.000 0.213 39 Q C 2.444 178.421 176.000 -0.037 0.000 0.974 39 Q CA 0.734 56.628 55.803 0.151 0.000 0.918 39 Q CB -0.247 28.546 28.738 0.092 0.000 0.980 39 Q HN 0.777 nan 8.270 nan 0.000 0.505 40 R N -0.229 120.114 120.500 -0.262 0.000 2.193 40 R HA -0.115 4.224 4.340 -0.003 0.000 0.229 40 R C 1.018 176.940 176.300 -0.631 0.000 1.110 40 R CA 1.309 57.127 56.100 -0.470 0.000 0.988 40 R CB -0.383 29.547 30.300 -0.615 0.000 0.871 40 R HN 0.205 nan 8.270 nan 0.000 0.458 41 F N -0.098 119.592 119.950 -0.432 0.000 2.743 41 F HA 0.231 4.758 4.527 -0.000 0.000 0.297 41 F C 0.423 175.581 175.800 -1.070 0.000 1.131 41 F CA -0.014 57.502 58.000 -0.808 0.000 1.426 41 F CB 0.339 38.688 39.000 -1.084 0.000 1.116 41 F HN -0.117 nan 8.300 nan 0.000 0.583 42 F N 0.383 120.198 119.950 -0.227 0.000 2.831 42 F HA 0.196 4.721 4.527 -0.003 0.000 0.355 42 F C 1.410 177.051 175.800 -0.266 0.000 1.341 42 F CA -0.671 56.996 58.000 -0.554 0.000 1.201 42 F CB -0.385 38.062 39.000 -0.920 0.000 1.058 42 F HN 0.034 nan 8.300 nan 0.000 0.514 43 E N -0.563 119.609 120.200 -0.046 0.000 2.478 43 E HA -0.114 4.234 4.350 -0.003 0.000 0.198 43 E C 1.371 178.027 176.600 0.094 0.000 1.046 43 E CA 1.163 57.579 56.400 0.026 0.000 0.870 43 E CB -0.070 29.625 29.700 -0.009 0.000 0.818 43 E HN 0.415 nan 8.360 nan 0.000 0.527 44 S N -0.515 115.274 115.700 0.148 0.000 2.556 44 S HA 0.151 4.619 4.470 -0.003 0.000 0.216 44 S C 1.237 176.058 174.600 0.368 0.000 0.970 44 S CA -0.572 57.759 58.200 0.218 0.000 0.912 44 S CB -0.604 62.716 63.200 0.201 0.000 0.790 44 S HN 0.315 nan 8.310 nan 0.000 0.504 45 F N 2.365 122.369 119.950 0.090 0.000 2.780 45 F HA 0.307 4.832 4.527 -0.002 0.000 0.299 45 F C 1.937 177.763 175.800 0.044 0.000 1.146 45 F CA 0.108 58.150 58.000 0.070 0.000 1.428 45 F CB 0.119 39.168 39.000 0.082 0.000 1.115 45 F HN 0.572 nan 8.300 nan 0.000 0.583 46 G N 0.763 109.697 108.800 0.223 0.000 2.481 46 G HA2 -0.316 3.643 3.960 -0.003 0.000 0.230 46 G HA3 -0.316 3.643 3.960 -0.003 0.000 0.230 46 G C -0.923 174.043 174.900 0.111 0.000 1.210 46 G CA -0.305 44.870 45.100 0.125 0.000 0.936 46 G HN 0.190 nan 8.290 nan 0.000 0.583 47 D N 1.156 121.602 120.400 0.076 0.000 2.363 47 D HA 0.440 5.079 4.640 -0.003 0.000 0.263 47 D C 1.239 177.576 176.300 0.061 0.000 1.258 47 D CA 0.266 54.301 54.000 0.057 0.000 0.907 47 D CB -0.028 40.794 40.800 0.037 0.000 1.107 47 D HN 0.495 nan 8.370 nan 0.000 0.495 48 L N 2.941 124.200 121.223 0.060 0.000 3.229 48 L HA 0.098 4.437 4.340 -0.003 0.000 0.286 48 L C 1.938 178.828 176.870 0.032 0.000 1.239 48 L CA -0.176 54.695 54.840 0.052 0.000 1.035 48 L CB 0.136 42.239 42.059 0.073 0.000 1.408 48 L HN 0.373 nan 8.230 nan 0.000 0.593 49 S N -0.903 114.814 115.700 0.027 0.000 2.440 49 S HA -0.075 4.393 4.470 -0.003 0.000 0.238 49 S C 1.031 175.637 174.600 0.010 0.000 1.010 49 S CA 1.122 59.333 58.200 0.019 0.000 0.972 49 S CB -0.564 62.646 63.200 0.017 0.000 0.774 49 S HN 0.535 nan 8.310 nan 0.000 0.501 50 T N -3.844 110.714 114.554 0.006 0.000 2.841 50 T HA 0.589 4.938 4.350 -0.003 0.000 0.296 50 T C -2.809 171.885 174.700 -0.009 0.000 1.166 50 T CA -1.683 60.415 62.100 -0.003 0.000 1.007 50 T CB 1.353 70.219 68.868 -0.003 0.000 1.253 50 T HN -0.198 nan 8.240 nan 0.000 0.511 51 P HA -0.045 nan 4.420 nan 0.000 0.215 51 P C 1.014 178.301 177.300 -0.021 0.000 1.157 51 P CA 1.102 64.185 63.100 -0.027 0.000 0.868 51 P CB 0.004 31.682 31.700 -0.036 0.000 0.788 52 D N -0.530 119.860 120.400 -0.017 0.000 2.144 52 D HA -0.093 4.546 4.640 -0.003 0.000 0.200 52 D C 1.969 178.264 176.300 -0.008 0.000 0.978 52 D CA 1.418 55.410 54.000 -0.014 0.000 0.833 52 D CB -0.500 40.292 40.800 -0.013 0.000 0.961 52 D HN 0.093 nan 8.370 nan 0.000 0.470 53 A N 0.893 123.711 122.820 -0.003 0.000 1.972 53 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 53 A C 2.519 180.109 177.584 0.010 0.000 1.169 53 A CA 1.042 53.083 52.037 0.006 0.000 0.635 53 A CB -0.489 18.518 19.000 0.012 0.000 0.810 53 A HN 0.124 nan 8.150 nan 0.000 0.446 54 V N -0.333 119.585 119.914 0.006 0.000 2.300 54 V HA -0.187 3.932 4.120 -0.003 0.000 0.241 54 V C 2.587 178.680 176.094 -0.002 0.000 1.034 54 V CA 1.700 64.006 62.300 0.009 0.000 1.021 54 V CB -0.630 31.192 31.823 -0.002 0.000 0.662 54 V HN 0.462 nan 8.190 nan 0.000 0.458 55 M N 0.768 120.360 119.600 -0.014 0.000 2.195 55 M HA -0.108 4.371 4.480 -0.003 0.000 0.260 55 M C 2.060 178.351 176.300 -0.015 0.000 1.066 55 M CA 2.085 57.375 55.300 -0.018 0.000 1.089 55 M CB -1.647 30.939 32.600 -0.024 0.000 1.377 55 M HN 0.472 nan 8.290 nan 0.000 0.411 56 G N -0.537 108.255 108.800 -0.013 0.000 2.796 56 G HA2 -0.074 3.885 3.960 -0.003 0.000 0.210 56 G HA3 -0.074 3.885 3.960 -0.003 0.000 0.210 56 G C 0.679 175.569 174.900 -0.018 0.000 1.146 56 G CA -0.284 44.807 45.100 -0.015 0.000 0.779 56 G HN 0.405 nan 8.290 nan 0.000 0.535 57 N N 1.839 120.531 118.700 -0.013 0.000 2.374 57 N HA 0.022 4.761 4.740 -0.003 0.000 0.269 57 N C -0.963 174.515 175.510 -0.053 0.000 1.310 57 N CA -1.171 51.866 53.050 -0.021 0.000 0.877 57 N CB 1.830 40.322 38.487 0.008 0.000 1.096 57 N HN 0.011 nan 8.380 nan 0.000 0.484 58 P HA -0.158 nan 4.420 nan 0.000 0.218 58 P C 0.683 177.899 177.300 -0.141 0.000 1.148 58 P CA 1.540 64.592 63.100 -0.081 0.000 0.822 58 P CB 0.358 32.019 31.700 -0.066 0.000 0.784 59 K N -0.444 119.811 120.400 -0.241 0.000 2.097 59 K HA -0.028 4.290 4.320 -0.003 0.000 0.205 59 K C 2.123 178.422 176.600 -0.502 0.000 1.050 59 K CA 0.943 56.918 56.287 -0.521 0.000 0.938 59 K CB -0.595 31.355 32.500 -0.918 0.000 0.718 59 K HN 0.002 nan 8.250 nan 0.000 0.442 60 V N 2.122 121.906 119.914 -0.217 0.000 2.427 60 V HA -0.219 3.900 4.120 -0.003 0.000 0.248 60 V C 2.063 178.161 176.094 0.006 0.000 1.051 60 V CA 1.607 63.910 62.300 0.006 0.000 1.048 60 V CB -0.337 31.510 31.823 0.039 0.000 0.666 60 V HN 0.278 nan 8.190 nan 0.000 0.456 61 K N 0.417 120.797 120.400 -0.033 0.000 2.026 61 K HA -0.110 4.208 4.320 -0.003 0.000 0.208 61 K C 2.319 178.914 176.600 -0.008 0.000 1.048 61 K CA 1.532 57.807 56.287 -0.019 0.000 0.929 61 K CB -0.417 32.066 32.500 -0.028 0.000 0.713 61 K HN 0.462 nan 8.250 nan 0.000 0.439 62 A N 0.977 123.784 122.820 -0.022 0.000 1.898 62 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 62 A C 1.972 179.588 177.584 0.052 0.000 1.181 62 A CA 1.671 53.707 52.037 -0.002 0.000 0.620 62 A CB -0.667 18.310 19.000 -0.039 0.000 0.819 62 A HN 0.336 nan 8.150 nan 0.000 0.442 63 H N -0.473 118.592 119.070 -0.008 0.000 2.363 63 H HA 0.040 4.595 4.556 -0.002 0.000 0.301 63 H C 2.217 177.603 175.328 0.097 0.000 1.074 63 H CA 1.636 57.745 56.048 0.102 0.000 1.354 63 H CB -0.529 29.389 29.762 0.259 0.000 1.397 63 H HN 0.348 nan 8.280 nan 0.000 0.516 64 G N 0.744 109.568 108.800 0.041 0.000 2.469 64 G HA2 -0.369 3.590 3.960 -0.003 0.000 0.219 64 G HA3 -0.369 3.590 3.960 -0.003 0.000 0.219 64 G C 1.684 176.570 174.900 -0.024 0.000 1.150 64 G CA 1.044 46.139 45.100 -0.008 0.000 0.763 64 G HN 0.504 nan 8.290 nan 0.000 0.561 65 K N 0.661 121.055 120.400 -0.009 0.000 2.097 65 K HA -0.069 4.249 4.320 -0.003 0.000 0.206 65 K C 2.337 178.948 176.600 0.019 0.000 1.049 65 K CA 1.527 57.821 56.287 0.012 0.000 0.933 65 K CB -0.251 32.257 32.500 0.013 0.000 0.717 65 K HN 0.315 nan 8.250 nan 0.000 0.442 66 K N 0.611 120.997 120.400 -0.023 0.000 1.984 66 K HA -0.098 4.220 4.320 -0.003 0.000 0.209 66 K C 2.066 178.659 176.600 -0.012 0.000 1.046 66 K CA 1.472 57.744 56.287 -0.025 0.000 0.934 66 K CB -0.097 32.354 32.500 -0.082 0.000 0.717 66 K HN 0.016 nan 8.250 nan 0.000 0.438 67 V N 2.002 121.854 119.914 -0.104 0.000 2.252 67 V HA -0.292 3.827 4.120 -0.003 0.000 0.249 67 V C 2.379 178.542 176.094 0.115 0.000 1.056 67 V CA 1.696 63.995 62.300 -0.002 0.000 1.022 67 V CB -0.335 31.464 31.823 -0.039 0.000 0.641 67 V HN 0.419 nan 8.190 nan 0.000 0.445 68 L N -0.095 121.192 121.223 0.107 0.000 2.201 68 L HA -0.067 4.272 4.340 -0.003 0.000 0.212 68 L C 2.458 179.519 176.870 0.317 0.000 1.105 68 L CA 1.567 56.533 54.840 0.210 0.000 0.775 68 L CB -1.054 41.102 42.059 0.163 0.000 0.913 68 L HN 0.513 nan 8.230 nan 0.000 0.440 69 G N -0.492 108.435 108.800 0.212 0.000 2.421 69 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.216 69 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.216 69 G C 1.731 176.763 174.900 0.220 0.000 1.171 69 G CA 0.784 46.004 45.100 0.200 0.000 0.775 69 G HN 0.482 nan 8.290 nan 0.000 0.543 70 A N 0.303 123.256 122.820 0.222 0.000 1.902 70 A HA 0.041 4.360 4.320 -0.003 0.000 0.217 70 A C 2.206 180.009 177.584 0.366 0.000 1.181 70 A CA 1.613 53.803 52.037 0.255 0.000 0.623 70 A CB -0.589 18.578 19.000 0.279 0.000 0.818 70 A HN 0.415 nan 8.150 nan 0.000 0.443 71 F N 0.896 120.980 119.950 0.223 0.000 2.134 71 F HA -0.159 4.366 4.527 -0.002 0.000 0.299 71 F C 2.634 178.489 175.800 0.091 0.000 1.097 71 F CA 1.874 59.985 58.000 0.185 0.000 1.264 71 F CB -0.236 38.816 39.000 0.086 0.000 1.001 71 F HN 0.199 nan 8.300 nan 0.000 0.479 72 S N 0.243 116.168 115.700 0.376 0.000 2.370 72 S HA -0.236 4.232 4.470 -0.003 0.000 0.226 72 S C 1.524 176.157 174.600 0.055 0.000 1.033 72 S CA 1.706 60.062 58.200 0.260 0.000 1.011 72 S CB -0.498 62.987 63.200 0.476 0.000 0.852 72 S HN 0.457 nan 8.310 nan 0.000 0.457 73 D N 0.784 121.235 120.400 0.085 0.000 2.144 73 D HA -0.029 4.610 4.640 -0.003 0.000 0.199 73 D C 2.084 178.374 176.300 -0.017 0.000 0.984 73 D CA 1.143 55.164 54.000 0.035 0.000 0.834 73 D CB -0.830 39.979 40.800 0.015 0.000 0.955 73 D HN 0.457 nan 8.370 nan 0.000 0.465 74 G N 0.612 109.351 108.800 -0.101 0.000 2.422 74 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.218 74 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.218 74 G C 1.524 176.306 174.900 -0.197 0.000 1.146 74 G CA 0.102 45.114 45.100 -0.147 0.000 0.769 74 G HN 0.261 nan 8.290 nan 0.000 0.547 75 L N 0.510 121.540 121.223 -0.321 0.000 2.456 75 L HA 0.024 4.363 4.340 -0.003 0.000 0.224 75 L C 2.843 179.546 176.870 -0.278 0.000 1.148 75 L CA 1.033 55.642 54.840 -0.385 0.000 0.825 75 L CB -0.305 41.403 42.059 -0.586 0.000 0.937 75 L HN 0.376 nan 8.230 nan 0.000 0.450 76 A N -1.796 120.864 122.820 -0.267 0.000 2.308 76 A HA 0.027 4.345 4.320 -0.003 0.000 0.217 76 A C 0.450 177.573 177.584 -0.768 0.000 1.216 76 A CA 0.077 51.851 52.037 -0.439 0.000 0.864 76 A CB -0.328 18.415 19.000 -0.429 0.000 0.902 76 A HN 0.512 nan 8.150 nan 0.000 0.499 77 H N -1.385 117.589 119.070 -0.160 0.000 2.790 77 H HA 0.286 4.840 4.556 -0.003 0.000 0.232 77 H C 0.556 175.795 175.328 -0.147 0.000 1.313 77 H CA -0.499 55.459 56.048 -0.151 0.000 1.011 77 H CB 0.366 30.022 29.762 -0.176 0.000 2.105 77 H HN 0.162 nan 8.280 nan 0.000 0.580 78 L N 0.556 121.715 121.223 -0.106 0.000 2.447 78 L HA -0.127 4.211 4.340 -0.003 0.000 0.225 78 L C 1.354 178.176 176.870 -0.081 0.000 1.148 78 L CA 1.490 56.260 54.840 -0.116 0.000 0.808 78 L CB -0.165 41.798 42.059 -0.161 0.000 0.928 78 L HN 0.440 nan 8.230 nan 0.000 0.448 79 D N -1.317 119.047 120.400 -0.060 0.000 2.213 79 D HA -0.042 4.597 4.640 -0.003 0.000 0.205 79 D C 0.705 176.983 176.300 -0.037 0.000 0.961 79 D CA 0.629 54.601 54.000 -0.046 0.000 0.853 79 D CB 0.184 40.961 40.800 -0.039 0.000 0.967 79 D HN 0.158 nan 8.370 nan 0.000 0.496 80 N N 0.024 118.708 118.700 -0.027 0.000 2.733 80 N HA 0.154 4.893 4.740 -0.003 0.000 0.271 80 N C 0.420 175.891 175.510 -0.066 0.000 1.720 80 N CA -0.029 52.992 53.050 -0.049 0.000 0.803 80 N CB 0.146 38.603 38.487 -0.050 0.000 1.208 80 N HN -0.058 nan 8.380 nan 0.000 0.498 81 L N 0.474 121.672 121.223 -0.042 0.000 2.072 81 L HA -0.016 4.322 4.340 -0.003 0.000 0.205 81 L C 2.027 178.916 176.870 0.032 0.000 1.079 81 L CA 0.897 55.757 54.840 0.034 0.000 0.752 81 L CB -0.116 41.988 42.059 0.075 0.000 0.906 81 L HN 0.329 nan 8.230 nan 0.000 0.436 82 K N 0.237 120.573 120.400 -0.106 0.000 2.063 82 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 82 K C 2.137 178.600 176.600 -0.228 0.000 1.048 82 K CA 1.475 57.565 56.287 -0.329 0.000 0.928 82 K CB -0.549 31.622 32.500 -0.548 0.000 0.713 82 K HN 0.397 nan 8.250 nan 0.000 0.442 83 G N 1.043 109.751 108.800 -0.154 0.000 2.414 83 G HA2 -0.240 3.719 3.960 -0.003 0.000 0.215 83 G HA3 -0.240 3.719 3.960 -0.003 0.000 0.215 83 G C 1.531 176.344 174.900 -0.145 0.000 1.188 83 G CA 1.295 46.330 45.100 -0.109 0.000 0.783 83 G HN 0.197 nan 8.290 nan 0.000 0.537 84 T N 0.960 115.371 114.554 -0.239 0.000 2.653 84 T HA -0.150 4.198 4.350 -0.003 0.000 0.268 84 T C 1.827 176.236 174.700 -0.486 0.000 1.035 84 T CA 1.306 63.135 62.100 -0.453 0.000 1.154 84 T CB -0.352 68.138 68.868 -0.630 0.000 0.862 84 T HN 0.266 nan 8.240 nan 0.000 0.441 85 F N 0.560 120.463 119.950 -0.079 0.000 2.732 85 F HA 0.435 4.961 4.527 -0.002 0.000 0.303 85 F C 2.130 177.962 175.800 0.053 0.000 1.110 85 F CA -0.319 57.660 58.000 -0.036 0.000 1.355 85 F CB -0.232 38.723 39.000 -0.074 0.000 1.081 85 F HN 0.103 nan 8.300 nan 0.000 0.565 86 A N 0.456 123.404 122.820 0.212 0.000 1.883 86 A HA -0.232 4.087 4.320 -0.003 0.000 0.217 86 A C 2.349 180.023 177.584 0.151 0.000 1.186 86 A CA 2.484 54.688 52.037 0.280 0.000 0.624 86 A CB -1.263 17.905 19.000 0.280 0.000 0.822 86 A HN 0.390 nan 8.150 nan 0.000 0.444 87 T N -1.840 112.770 114.554 0.093 0.000 2.821 87 T HA -0.073 4.276 4.350 -0.003 0.000 0.267 87 T C 1.688 176.451 174.700 0.105 0.000 1.046 87 T CA 1.317 63.458 62.100 0.068 0.000 1.139 87 T CB -0.333 68.557 68.868 0.037 0.000 0.871 87 T HN 0.102 nan 8.240 nan 0.000 0.454 88 L N 1.597 122.917 121.223 0.161 0.000 2.056 88 L HA 0.081 4.419 4.340 -0.003 0.000 0.207 88 L C 2.922 179.952 176.870 0.267 0.000 1.078 88 L CA 1.383 56.371 54.840 0.247 0.000 0.749 88 L CB -1.347 40.887 42.059 0.293 0.000 0.901 88 L HN 0.383 nan 8.230 nan 0.000 0.433 89 S N -0.679 115.134 115.700 0.188 0.000 2.359 89 S HA -0.246 4.222 4.470 -0.003 0.000 0.224 89 S C 1.884 176.525 174.600 0.068 0.000 1.035 89 S CA 1.778 60.076 58.200 0.163 0.000 1.018 89 S CB -0.160 63.147 63.200 0.178 0.000 0.876 89 S HN 0.569 nan 8.310 nan 0.000 0.448 90 E N 0.229 120.446 120.200 0.028 0.000 2.110 90 E HA -0.131 4.217 4.350 -0.003 0.000 0.193 90 E C 2.120 178.692 176.600 -0.048 0.000 0.988 90 E CA 1.275 57.654 56.400 -0.035 0.000 0.804 90 E CB -0.278 29.413 29.700 -0.015 0.000 0.745 90 E HN 0.475 nan 8.360 nan 0.000 0.458 91 L N 0.410 121.643 121.223 0.018 0.000 1.994 91 L HA -0.195 4.144 4.340 -0.003 0.000 0.208 91 L C 2.086 178.897 176.870 -0.099 0.000 1.071 91 L CA 1.892 56.715 54.840 -0.028 0.000 0.745 91 L CB -0.257 41.809 42.059 0.011 0.000 0.892 91 L HN 0.081 nan 8.230 nan 0.000 0.431 92 H N -1.746 117.306 119.070 -0.029 0.000 2.387 92 H HA -0.225 4.330 4.556 -0.003 0.000 0.299 92 H C 2.361 177.602 175.328 -0.146 0.000 1.099 92 H CA 1.945 58.012 56.048 0.031 0.000 1.315 92 H CB -0.658 29.312 29.762 0.347 0.000 1.380 92 H HN 0.593 nan 8.280 nan 0.000 0.513 93 C N 0.519 119.590 119.300 -0.381 0.000 2.762 93 C HA -0.121 4.338 4.460 -0.003 0.000 0.288 93 C C 2.348 177.140 174.990 -0.330 0.000 1.272 93 C CA 1.309 59.878 59.018 -0.749 0.000 1.729 93 C CB -0.584 26.475 27.740 -1.136 0.000 2.135 93 C HN 0.564 nan 8.230 nan 0.000 0.482 94 D N 0.031 120.286 120.400 -0.242 0.000 2.178 94 D HA -0.054 4.585 4.640 -0.003 0.000 0.202 94 D C 2.121 178.263 176.300 -0.263 0.000 0.974 94 D CA 1.317 55.237 54.000 -0.132 0.000 0.841 94 D CB -0.233 40.560 40.800 -0.011 0.000 0.953 94 D HN 0.490 nan 8.370 nan 0.000 0.478 95 K N -0.555 119.646 120.400 -0.331 0.000 2.286 95 K HA 0.272 4.590 4.320 -0.003 0.000 0.203 95 K C 2.063 178.337 176.600 -0.543 0.000 1.078 95 K CA 0.091 56.165 56.287 -0.355 0.000 0.957 95 K CB 0.244 32.635 32.500 -0.181 0.000 1.018 95 K HN -0.018 nan 8.250 nan 0.000 0.484 96 L N 0.091 121.044 121.223 -0.450 0.000 2.270 96 L HA 0.052 4.391 4.340 -0.003 0.000 0.210 96 L C -0.247 176.468 176.870 -0.258 0.000 1.104 96 L CA 0.282 54.924 54.840 -0.330 0.000 0.804 96 L CB -0.486 41.381 42.059 -0.319 0.000 0.937 96 L HN 0.411 nan 8.230 nan 0.000 0.450 97 H N -0.986 118.086 119.070 0.002 0.000 2.756 97 H HA -0.099 4.456 4.556 -0.002 0.000 0.315 97 H C -0.328 175.078 175.328 0.130 0.000 1.210 97 H CA 0.092 56.182 56.048 0.070 0.000 1.150 97 H CB -2.209 27.600 29.762 0.078 0.000 1.463 97 H HN 0.080 nan 8.280 nan 0.000 0.427 98 V N 1.685 121.655 119.914 0.094 0.000 2.385 98 V HA 0.025 4.143 4.120 -0.003 0.000 0.269 98 V C 1.019 177.048 176.094 -0.108 0.000 1.043 98 V CA -0.448 61.697 62.300 -0.258 0.000 0.906 98 V CB 1.604 33.175 31.823 -0.420 0.000 0.995 98 V HN 0.314 nan 8.190 nan 0.000 0.467 99 D N 7.720 128.077 120.400 -0.072 0.000 2.450 99 D HA 0.083 4.721 4.640 -0.003 0.000 0.247 99 D C -1.466 174.539 176.300 -0.491 0.000 1.162 99 D CA -1.638 52.285 54.000 -0.129 0.000 0.879 99 D CB 1.793 42.623 40.800 0.048 0.000 1.163 99 D HN 0.234 nan 8.370 nan 0.000 0.472 100 P HA -0.150 nan 4.420 nan 0.000 0.219 100 P C 0.963 177.966 177.300 -0.495 0.000 1.146 100 P CA 0.842 63.462 63.100 -0.800 0.000 0.808 100 P CB 0.269 31.636 31.700 -0.555 0.000 0.779 101 E N 0.488 120.512 120.200 -0.294 0.000 2.160 101 E HA -0.201 4.148 4.350 -0.003 0.000 0.195 101 E C 1.888 178.394 176.600 -0.156 0.000 0.991 101 E CA 1.535 57.847 56.400 -0.147 0.000 0.810 101 E CB -1.107 28.558 29.700 -0.059 0.000 0.742 101 E HN 0.123 nan 8.360 nan 0.000 0.466 102 A N -0.267 122.396 122.820 -0.261 0.000 1.933 102 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 102 A C 1.863 179.360 177.584 -0.145 0.000 1.175 102 A CA 1.469 53.379 52.037 -0.211 0.000 0.628 102 A CB -0.874 17.975 19.000 -0.253 0.000 0.814 102 A HN 0.349 nan 8.150 nan 0.000 0.444 103 F N 0.535 120.440 119.950 -0.074 0.000 2.171 103 F HA -0.122 4.404 4.527 -0.002 0.000 0.300 103 F C 2.530 178.294 175.800 -0.061 0.000 1.090 103 F CA 1.179 59.129 58.000 -0.083 0.000 1.293 103 F CB -0.626 38.298 39.000 -0.127 0.000 1.013 103 F HN 0.232 nan 8.300 nan 0.000 0.486 104 R N 0.436 120.979 120.500 0.071 0.000 2.093 104 R HA -0.001 4.337 4.340 -0.003 0.000 0.224 104 R C 2.182 178.477 176.300 -0.009 0.000 1.101 104 R CA 1.012 57.133 56.100 0.035 0.000 0.979 104 R CB -1.052 29.255 30.300 0.011 0.000 0.877 104 R HN 0.329 nan 8.270 nan 0.000 0.441 105 L N 1.065 122.239 121.223 -0.081 0.000 2.017 105 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 105 L C 2.580 179.423 176.870 -0.044 0.000 1.073 105 L CA 0.899 55.625 54.840 -0.189 0.000 0.745 105 L CB -0.596 41.202 42.059 -0.434 0.000 0.894 105 L HN 0.119 nan 8.230 nan 0.000 0.432 106 L N 0.484 121.713 121.223 0.010 0.000 2.079 106 L HA -0.112 4.226 4.340 -0.003 0.000 0.210 106 L C 2.345 179.231 176.870 0.026 0.000 1.081 106 L CA 2.130 56.996 54.840 0.044 0.000 0.752 106 L CB -1.027 41.080 42.059 0.080 0.000 0.896 106 L HN 0.152 nan 8.230 nan 0.000 0.433 107 G N -0.754 108.073 108.800 0.045 0.000 2.440 107 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.218 107 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.218 107 G C 1.443 176.383 174.900 0.066 0.000 1.154 107 G CA 0.885 46.022 45.100 0.062 0.000 0.767 107 G HN 0.464 nan 8.290 nan 0.000 0.552 108 N N 0.291 119.030 118.700 0.066 0.000 2.142 108 N HA -0.080 4.659 4.740 -0.003 0.000 0.186 108 N C 2.359 177.913 175.510 0.074 0.000 1.023 108 N CA 1.011 54.110 53.050 0.082 0.000 0.852 108 N CB -0.537 37.999 38.487 0.081 0.000 0.998 108 N HN 0.188 nan 8.380 nan 0.000 0.424 109 V N 1.573 121.531 119.914 0.074 0.000 2.295 109 V HA -0.185 3.933 4.120 -0.003 0.000 0.246 109 V C 2.395 178.480 176.094 -0.016 0.000 1.049 109 V CA 1.127 63.459 62.300 0.053 0.000 1.024 109 V CB -0.559 31.312 31.823 0.080 0.000 0.648 109 V HN 0.203 nan 8.190 nan 0.000 0.447 110 L N -0.003 121.200 121.223 -0.034 0.000 2.046 110 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 110 L C 2.347 179.153 176.870 -0.107 0.000 1.077 110 L CA 1.896 56.680 54.840 -0.094 0.000 0.747 110 L CB -0.505 41.464 42.059 -0.151 0.000 0.896 110 L HN 0.125 nan 8.230 nan 0.000 0.432 111 V N -0.980 118.915 119.914 -0.031 0.000 2.332 111 V HA -0.362 3.756 4.120 -0.003 0.000 0.248 111 V C 2.617 178.625 176.094 -0.143 0.000 1.055 111 V CA 1.951 64.233 62.300 -0.029 0.000 1.038 111 V CB -0.929 30.994 31.823 0.166 0.000 0.651 111 V HN 0.673 nan 8.190 nan 0.000 0.450 112 C N -0.713 118.554 119.300 -0.054 0.000 2.440 112 C HA -0.076 4.382 4.460 -0.003 0.000 0.278 112 C C 2.733 177.669 174.990 -0.090 0.000 1.295 112 C CA 0.650 59.638 59.018 -0.049 0.000 1.738 112 C CB -0.834 26.901 27.740 -0.009 0.000 1.987 112 C HN 0.454 nan 8.230 nan 0.000 0.492 113 V N 1.193 121.032 119.914 -0.126 0.000 2.343 113 V HA -0.213 3.905 4.120 -0.003 0.000 0.247 113 V C 2.305 178.263 176.094 -0.227 0.000 1.051 113 V CA 1.833 64.048 62.300 -0.142 0.000 1.036 113 V CB -0.619 31.082 31.823 -0.202 0.000 0.654 113 V HN 0.555 nan 8.190 nan 0.000 0.451 114 L N 0.103 121.095 121.223 -0.384 0.000 2.093 114 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 114 L C 2.716 179.256 176.870 -0.549 0.000 1.085 114 L CA 1.376 55.919 54.840 -0.494 0.000 0.755 114 L CB -0.823 40.749 42.059 -0.812 0.000 0.904 114 L HN 0.344 nan 8.230 nan 0.000 0.435 115 A N -0.842 121.581 122.820 -0.662 0.000 1.873 115 A HA -0.265 4.054 4.320 -0.003 0.000 0.215 115 A C 2.292 179.887 177.584 0.017 0.000 1.186 115 A CA 1.561 53.441 52.037 -0.262 0.000 0.616 115 A CB -0.961 18.007 19.000 -0.053 0.000 0.823 115 A HN 0.489 nan 8.150 nan 0.000 0.442 116 H N -1.150 117.894 119.070 -0.044 0.000 2.352 116 H HA -0.184 4.371 4.556 -0.002 0.000 0.299 116 H C 2.000 177.339 175.328 0.018 0.000 1.097 116 H CA 2.106 58.168 56.048 0.024 0.000 1.311 116 H CB -0.145 29.662 29.762 0.075 0.000 1.377 116 H HN 0.739 nan 8.280 nan 0.000 0.504 117 H N -1.473 117.457 119.070 -0.233 0.000 2.343 117 H HA -0.075 4.480 4.556 -0.003 0.000 0.303 117 H C 1.719 176.721 175.328 -0.543 0.000 1.068 117 H CA 0.960 56.741 56.048 -0.446 0.000 1.359 117 H CB -0.004 29.456 29.762 -0.503 0.000 1.402 117 H HN 0.323 nan 8.280 nan 0.000 0.515 118 F N 0.713 120.660 119.950 -0.005 0.000 2.776 118 F HA 0.129 4.654 4.527 -0.003 0.000 0.300 118 F C 1.930 177.753 175.800 0.039 0.000 1.116 118 F CA 0.397 58.412 58.000 0.025 0.000 1.375 118 F CB 0.114 39.164 39.000 0.083 0.000 1.109 118 F HN 0.247 nan 8.300 nan 0.000 0.585 119 G N 1.487 110.363 108.800 0.126 0.000 2.634 119 G HA2 -0.487 3.472 3.960 -0.003 0.000 0.309 119 G HA3 -0.487 3.472 3.960 -0.003 0.000 0.309 119 G C 1.481 176.489 174.900 0.180 0.000 1.265 119 G CA 0.705 45.867 45.100 0.103 0.000 0.998 119 G HN 0.309 nan 8.290 nan 0.000 0.551 120 K N 1.626 122.105 120.400 0.131 0.000 2.281 120 K HA -0.119 4.200 4.320 -0.003 0.000 0.203 120 K C 2.178 178.867 176.600 0.148 0.000 1.046 120 K CA 2.509 58.869 56.287 0.123 0.000 0.938 120 K CB -0.380 32.168 32.500 0.080 0.000 0.737 120 K HN 0.737 nan 8.250 nan 0.000 0.458 121 E N -0.604 119.715 120.200 0.200 0.000 2.268 121 E HA -0.109 4.240 4.350 -0.003 0.000 0.195 121 E C -0.225 176.500 176.600 0.208 0.000 0.995 121 E CA 0.156 56.677 56.400 0.201 0.000 0.836 121 E CB -0.021 29.849 29.700 0.284 0.000 0.763 121 E HN 0.225 nan 8.360 nan 0.000 0.491 122 F N 2.414 122.425 119.950 0.101 0.000 2.626 122 F HA 0.078 4.603 4.527 -0.002 0.000 0.353 122 F C 0.261 176.102 175.800 0.067 0.000 1.230 122 F CA -0.403 57.638 58.000 0.068 0.000 1.298 122 F CB -0.248 38.804 39.000 0.086 0.000 1.670 122 F HN -0.201 nan 8.300 nan 0.000 0.633 123 T N 1.938 116.451 114.554 -0.069 0.000 2.856 123 T HA 0.163 4.511 4.350 -0.003 0.000 0.306 123 T C -1.564 173.048 174.700 -0.147 0.000 1.062 123 T CA -1.378 60.682 62.100 -0.066 0.000 1.083 123 T CB 1.071 69.917 68.868 -0.037 0.000 0.984 123 T HN 0.185 nan 8.240 nan 0.000 0.542 124 P HA -0.074 nan 4.420 nan 0.000 0.215 124 P C -1.433 175.815 177.300 -0.087 0.000 1.163 124 P CA 1.516 64.585 63.100 -0.051 0.000 0.894 124 P CB -1.189 30.505 31.700 -0.010 0.000 0.791 125 P HA -0.075 nan 4.420 nan 0.000 0.220 125 P C 1.551 178.780 177.300 -0.118 0.000 1.148 125 P CA 0.941 63.996 63.100 -0.076 0.000 0.803 125 P CB -0.356 31.311 31.700 -0.055 0.000 0.782 126 V N -0.222 119.572 119.914 -0.200 0.000 2.453 126 V HA -0.215 3.903 4.120 -0.003 0.000 0.247 126 V C 2.684 178.572 176.094 -0.343 0.000 1.048 126 V CA 1.612 63.761 62.300 -0.251 0.000 1.049 126 V CB -1.049 30.594 31.823 -0.301 0.000 0.672 126 V HN 0.180 nan 8.190 nan 0.000 0.457 127 Q N 0.284 119.755 119.800 -0.549 0.000 2.050 127 Q HA -0.230 4.108 4.340 -0.003 0.000 0.202 127 Q C 2.261 178.252 176.000 -0.015 0.000 0.980 127 Q CA 2.149 57.735 55.803 -0.363 0.000 0.840 127 Q CB -0.277 28.367 28.738 -0.157 0.000 0.898 127 Q HN 0.605 nan 8.270 nan 0.000 0.424 128 A N 0.752 123.551 122.820 -0.034 0.000 1.940 128 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 128 A C 2.255 179.844 177.584 0.009 0.000 1.176 128 A CA 1.769 53.811 52.037 0.008 0.000 0.631 128 A CB -0.891 18.105 19.000 -0.006 0.000 0.814 128 A HN 0.582 nan 8.150 nan 0.000 0.446 129 A N -1.495 121.308 122.820 -0.028 0.000 1.873 129 A HA -0.053 4.265 4.320 -0.003 0.000 0.215 129 A C 2.083 179.620 177.584 -0.078 0.000 1.186 129 A CA 1.492 53.477 52.037 -0.086 0.000 0.616 129 A CB -0.819 18.088 19.000 -0.155 0.000 0.823 129 A HN 0.550 nan 8.150 nan 0.000 0.442 130 Y N 0.396 120.711 120.300 0.025 0.000 2.274 130 Y HA -0.216 4.332 4.550 -0.003 0.000 0.290 130 Y C 2.853 178.828 175.900 0.124 0.000 1.145 130 Y CA 1.714 59.891 58.100 0.128 0.000 1.203 130 Y CB -0.085 38.552 38.460 0.296 0.000 0.984 130 Y HN 0.321 nan 8.280 nan 0.000 0.533 131 Q N 0.498 120.433 119.800 0.225 0.000 2.084 131 Q HA -0.204 4.134 4.340 -0.003 0.000 0.202 131 Q C 2.075 178.135 176.000 0.100 0.000 0.978 131 Q CA 1.499 57.397 55.803 0.159 0.000 0.844 131 Q CB -0.369 28.441 28.738 0.120 0.000 0.898 131 Q HN 0.497 nan 8.270 nan 0.000 0.426 132 K N -0.020 120.413 120.400 0.055 0.000 2.057 132 K HA -0.094 4.224 4.320 -0.003 0.000 0.207 132 K C 2.235 178.835 176.600 -0.001 0.000 1.049 132 K CA 1.218 57.516 56.287 0.018 0.000 0.931 132 K CB -0.074 32.419 32.500 -0.012 0.000 0.714 132 K HN -0.015 nan 8.250 nan 0.000 0.440 133 V N 1.304 121.208 119.914 -0.017 0.000 2.261 133 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 133 V C 2.388 178.500 176.094 0.029 0.000 1.047 133 V CA 1.988 64.255 62.300 -0.054 0.000 1.015 133 V CB -0.613 31.115 31.823 -0.158 0.000 0.642 133 V HN 0.264 nan 8.190 nan 0.000 0.446 134 V N -0.426 119.587 119.914 0.164 0.000 2.490 134 V HA -0.173 3.946 4.120 -0.003 0.000 0.250 134 V C 2.443 178.597 176.094 0.101 0.000 1.061 134 V CA 2.015 64.443 62.300 0.215 0.000 1.064 134 V CB -1.402 30.566 31.823 0.242 0.000 0.670 134 V HN 0.395 nan 8.190 nan 0.000 0.461 135 A N 1.396 124.257 122.820 0.069 0.000 1.873 135 A HA 0.085 4.403 4.320 -0.003 0.000 0.215 135 A C 2.441 180.027 177.584 0.004 0.000 1.186 135 A CA 1.929 53.989 52.037 0.039 0.000 0.616 135 A CB -1.568 17.455 19.000 0.039 0.000 0.823 135 A HN 0.718 nan 8.150 nan 0.000 0.442 136 G N -0.540 108.251 108.800 -0.015 0.000 2.440 136 G HA2 -0.134 3.825 3.960 -0.003 0.000 0.218 136 G HA3 -0.134 3.825 3.960 -0.003 0.000 0.218 136 G C 1.507 176.358 174.900 -0.082 0.000 1.154 136 G CA 1.317 46.391 45.100 -0.043 0.000 0.767 136 G HN 0.321 nan 8.290 nan 0.000 0.552 137 V N 1.434 121.275 119.914 -0.123 0.000 2.358 137 V HA -0.094 4.024 4.120 -0.003 0.000 0.246 137 V C 3.312 179.218 176.094 -0.315 0.000 1.047 137 V CA 1.952 64.084 62.300 -0.280 0.000 1.035 137 V CB -0.783 30.855 31.823 -0.310 0.000 0.658 137 V HN 0.476 nan 8.190 nan 0.000 0.452 138 A N 0.328 123.065 122.820 -0.138 0.000 1.902 138 A HA -0.270 4.049 4.320 -0.003 0.000 0.217 138 A C 2.035 179.596 177.584 -0.038 0.000 1.181 138 A CA 2.288 54.286 52.037 -0.065 0.000 0.623 138 A CB -0.852 18.189 19.000 0.069 0.000 0.818 138 A HN 0.700 nan 8.150 nan 0.000 0.443 139 N N 0.049 118.733 118.700 -0.026 0.000 2.120 139 N HA -0.073 4.666 4.740 -0.003 0.000 0.188 139 N C 1.962 177.489 175.510 0.029 0.000 1.024 139 N CA 1.024 54.083 53.050 0.013 0.000 0.852 139 N CB -0.252 38.242 38.487 0.012 0.000 1.003 139 N HN 0.499 nan 8.380 nan 0.000 0.424 140 A N 1.105 123.902 122.820 -0.039 0.000 1.933 140 A HA -0.060 4.259 4.320 -0.003 0.000 0.218 140 A C 2.075 179.701 177.584 0.070 0.000 1.175 140 A CA 0.996 53.031 52.037 -0.004 0.000 0.628 140 A CB -0.612 18.389 19.000 0.002 0.000 0.814 140 A HN 0.203 nan 8.150 nan 0.000 0.444 141 L N -1.241 119.863 121.223 -0.198 0.000 2.376 141 L HA -0.054 4.284 4.340 -0.003 0.000 0.219 141 L C 2.508 179.431 176.870 0.090 0.000 1.133 141 L CA 0.732 55.388 54.840 -0.307 0.000 0.816 141 L CB -0.092 41.289 42.059 -1.129 0.000 0.933 141 L HN 0.444 nan 8.230 nan 0.000 0.449 142 A N -1.464 121.466 122.820 0.182 0.000 2.303 142 A HA -0.051 4.268 4.320 -0.003 0.000 0.217 142 A C 1.830 179.598 177.584 0.307 0.000 1.205 142 A CA 0.316 52.501 52.037 0.246 0.000 0.875 142 A CB -0.593 18.435 19.000 0.046 0.000 0.910 142 A HN 0.607 nan 8.150 nan 0.000 0.501 143 H N 0.007 119.182 119.070 0.175 0.000 2.387 143 H HA -0.002 4.552 4.556 -0.003 0.000 0.299 143 H C 1.051 176.489 175.328 0.183 0.000 1.099 143 H CA 1.932 58.066 56.048 0.143 0.000 1.315 143 H CB 0.096 29.911 29.762 0.089 0.000 1.380 143 H HN 0.133 nan 8.280 nan 0.000 0.513 144 K N 0.625 120.834 120.400 -0.319 0.000 2.437 144 K HA 0.037 4.355 4.320 -0.003 0.000 0.198 144 K C -0.657 175.988 176.600 0.075 0.000 1.024 144 K CA -0.154 55.989 56.287 -0.240 0.000 1.148 144 K CB -0.179 32.143 32.500 -0.297 0.000 0.860 144 K HN 0.412 nan 8.250 nan 0.000 0.515 145 Y N 1.257 121.588 120.300 0.051 0.000 2.397 145 Y HA 0.009 4.557 4.550 -0.003 0.000 0.335 145 Y C 1.147 177.127 175.900 0.132 0.000 1.213 145 Y CA 0.131 58.283 58.100 0.087 0.000 1.391 145 Y CB 0.602 39.097 38.460 0.058 0.000 1.293 145 Y HN 0.291 nan 8.280 nan 0.000 0.557 146 H N 0.000 119.148 119.070 0.130 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.094 56.048 0.077 0.000 1.023 146 H CB 0.000 29.777 29.762 0.024 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496