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 1qtx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTDEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLN LMARKMKDTD SEEELKEAFR VFDKDGNGFI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREADV DGDGQVNYEE FVQVMMAK 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 0.000 177.568 177.584 -0.027 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.979 19.000 -0.036 0.000 0.831 2 D N 1.511 121.895 120.400 -0.027 0.000 2.548 2 D HA 0.112 4.752 4.640 0.001 0.000 0.231 2 D C 0.649 176.946 176.300 -0.005 0.000 1.142 2 D CA 1.080 55.071 54.000 -0.015 0.000 0.866 2 D CB 0.600 41.391 40.800 -0.014 0.000 1.190 2 D HN 0.660 nan 8.370 nan 0.000 0.469 3 Q N 1.532 121.334 119.800 0.004 0.000 2.304 3 Q HA 0.360 4.701 4.340 0.001 0.000 0.260 3 Q C -1.042 174.977 176.000 0.030 0.000 0.965 3 Q CA -0.324 55.486 55.803 0.012 0.000 0.898 3 Q CB 0.490 29.233 28.738 0.008 0.000 1.196 3 Q HN 0.415 nan 8.270 nan 0.000 0.402 4 L N 2.914 124.163 121.223 0.042 0.000 2.342 4 L HA 0.491 4.831 4.340 0.001 0.000 0.271 4 L C 0.317 177.212 176.870 0.042 0.000 1.008 4 L CA -1.011 53.870 54.840 0.069 0.000 0.818 4 L CB 2.064 44.201 42.059 0.130 0.000 1.296 4 L HN 0.763 nan 8.230 nan 0.000 0.427 5 T N -3.512 111.057 114.554 0.024 0.000 2.849 5 T HA 0.118 4.469 4.350 0.001 0.000 0.284 5 T C 0.605 175.309 174.700 0.007 0.000 1.004 5 T CA -0.712 61.392 62.100 0.006 0.000 1.021 5 T CB 1.146 70.006 68.868 -0.013 0.000 1.013 5 T HN 0.487 nan 8.240 nan 0.000 0.527 6 D N 0.155 120.559 120.400 0.007 0.000 2.178 6 D HA -0.089 4.551 4.640 0.001 0.000 0.201 6 D C 1.867 178.165 176.300 -0.004 0.000 0.980 6 D CA 1.225 55.235 54.000 0.015 0.000 0.842 6 D CB -0.209 40.599 40.800 0.013 0.000 0.948 6 D HN 0.812 nan 8.370 nan 0.000 0.472 7 E N 1.247 121.428 120.200 -0.032 0.000 2.051 7 E HA -0.178 4.173 4.350 0.001 0.000 0.192 7 E C 1.956 178.478 176.600 -0.130 0.000 0.991 7 E CA 1.307 57.669 56.400 -0.063 0.000 0.799 7 E CB -0.188 29.474 29.700 -0.064 0.000 0.748 7 E HN 0.289 nan 8.360 nan 0.000 0.449 8 Q N -0.195 119.504 119.800 -0.168 0.000 2.084 8 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 8 Q C 2.415 178.148 176.000 -0.445 0.000 0.978 8 Q CA 1.691 57.254 55.803 -0.401 0.000 0.844 8 Q CB -0.204 28.382 28.738 -0.254 0.000 0.898 8 Q HN 0.402 nan 8.270 nan 0.000 0.426 9 I N 0.526 121.066 120.570 -0.050 0.000 2.226 9 I HA -0.284 3.886 4.170 0.001 0.000 0.245 9 I C 2.407 178.664 176.117 0.234 0.000 1.100 9 I CA 0.985 62.408 61.300 0.205 0.000 1.374 9 I CB -0.406 37.719 38.000 0.207 0.000 1.057 9 I HN 0.167 nan 8.210 nan 0.000 0.413 10 A N 0.397 123.261 122.820 0.073 0.000 1.933 10 A HA -0.212 4.108 4.320 0.001 0.000 0.218 10 A C 2.201 179.804 177.584 0.032 0.000 1.175 10 A CA 1.599 53.664 52.037 0.046 0.000 0.628 10 A CB -0.525 18.475 19.000 0.001 0.000 0.814 10 A HN 0.445 nan 8.150 nan 0.000 0.444 11 E N -0.995 119.165 120.200 -0.067 0.000 2.077 11 E HA -0.155 4.195 4.350 0.001 0.000 0.193 11 E C 1.573 178.251 176.600 0.131 0.000 0.989 11 E CA 1.227 57.584 56.400 -0.072 0.000 0.800 11 E CB -0.282 29.259 29.700 -0.264 0.000 0.746 11 E HN 0.666 nan 8.360 nan 0.000 0.452 12 F N 1.267 121.399 119.950 0.304 0.000 2.293 12 F HA -0.066 4.461 4.527 0.001 0.000 0.300 12 F C 2.261 178.400 175.800 0.565 0.000 1.086 12 F CA 0.775 59.084 58.000 0.516 0.000 1.375 12 F CB -0.447 38.878 39.000 0.541 0.000 1.045 12 F HN -0.109 nan 8.300 nan 0.000 0.516 13 K N 0.903 121.571 120.400 0.446 0.000 2.057 13 K HA -0.134 4.186 4.320 0.001 0.000 0.206 13 K C 1.835 178.450 176.600 0.026 0.000 1.050 13 K CA 1.449 57.647 56.287 -0.148 0.000 0.935 13 K CB -0.247 32.023 32.500 -0.383 0.000 0.715 13 K HN 0.246 nan 8.250 nan 0.000 0.439 14 E N -0.296 119.966 120.200 0.103 0.000 2.072 14 E HA -0.162 4.189 4.350 0.001 0.000 0.191 14 E C 1.992 178.683 176.600 0.151 0.000 0.985 14 E CA 1.045 57.500 56.400 0.091 0.000 0.801 14 E CB -0.206 29.538 29.700 0.074 0.000 0.750 14 E HN 0.429 nan 8.360 nan 0.000 0.452 15 A N 1.256 124.246 122.820 0.283 0.000 1.908 15 A HA -0.212 4.108 4.320 0.001 0.000 0.218 15 A C 1.987 179.737 177.584 0.277 0.000 1.181 15 A CA 1.210 53.457 52.037 0.349 0.000 0.627 15 A CB -0.827 18.548 19.000 0.626 0.000 0.818 15 A HN 0.327 nan 8.150 nan 0.000 0.445 16 F N 1.610 121.529 119.950 -0.052 0.000 2.120 16 F HA -0.205 4.324 4.527 0.003 0.000 0.300 16 F C 2.489 178.240 175.800 -0.082 0.000 1.095 16 F CA 1.949 59.727 58.000 -0.370 0.000 1.249 16 F CB -0.348 38.381 39.000 -0.452 0.000 0.995 16 F HN 0.205 nan 8.300 nan 0.000 0.480 17 S N 0.701 116.416 115.700 0.024 0.000 2.419 17 S HA -0.162 4.309 4.470 0.001 0.000 0.235 17 S C 2.050 176.569 174.600 -0.134 0.000 1.019 17 S CA 1.273 59.436 58.200 -0.062 0.000 0.982 17 S CB -0.520 62.675 63.200 -0.007 0.000 0.789 17 S HN 0.404 nan 8.310 nan 0.000 0.490 18 L N -0.529 120.601 121.223 -0.156 0.000 2.217 18 L HA -0.028 4.312 4.340 0.001 0.000 0.211 18 L C 1.783 178.409 176.870 -0.407 0.000 1.107 18 L CA 1.014 55.687 54.840 -0.279 0.000 0.783 18 L CB -0.369 41.486 42.059 -0.341 0.000 0.919 18 L HN 0.289 nan 8.230 nan 0.000 0.442 19 F N -0.510 119.293 119.950 -0.245 0.000 2.220 19 F HA -0.050 4.476 4.527 -0.001 0.000 0.290 19 F C 1.430 177.037 175.800 -0.322 0.000 1.080 19 F CA 0.317 58.157 58.000 -0.268 0.000 1.318 19 F CB -0.169 38.629 39.000 -0.336 0.000 1.063 19 F HN -0.052 nan 8.300 nan 0.000 0.498 20 D N 0.841 121.060 120.400 -0.302 0.000 2.688 20 D HA 0.042 4.682 4.640 0.001 0.000 0.228 20 D C 0.994 177.202 176.300 -0.153 0.000 1.116 20 D CA 0.227 54.052 54.000 -0.292 0.000 1.023 20 D CB -0.159 40.337 40.800 -0.507 0.000 1.100 20 D HN 0.142 nan 8.370 nan 0.000 0.487 21 K N 0.436 120.769 120.400 -0.111 0.000 2.209 21 K HA -0.119 4.201 4.320 0.001 0.000 0.204 21 K C 0.969 177.536 176.600 -0.054 0.000 1.048 21 K CA 1.224 57.462 56.287 -0.082 0.000 0.940 21 K CB 0.165 32.619 32.500 -0.076 0.000 0.729 21 K HN 0.387 nan 8.250 nan 0.000 0.451 22 D N -0.561 119.812 120.400 -0.045 0.000 2.340 22 D HA 0.019 4.660 4.640 0.001 0.000 0.220 22 D C 0.956 177.247 176.300 -0.015 0.000 1.039 22 D CA 0.472 54.457 54.000 -0.025 0.000 0.866 22 D CB -0.071 40.718 40.800 -0.017 0.000 0.913 22 D HN 0.165 nan 8.370 nan 0.000 0.523 23 G N 2.032 110.821 108.800 -0.019 0.000 2.283 23 G HA2 -0.321 3.639 3.960 0.001 0.000 0.280 23 G HA3 -0.321 3.639 3.960 0.001 0.000 0.280 23 G C 0.551 175.470 174.900 0.031 0.000 1.029 23 G CA 0.620 45.724 45.100 0.007 0.000 0.840 23 G HN 0.586 nan 8.290 nan 0.000 0.505 24 D N -0.597 119.824 120.400 0.035 0.000 2.340 24 D HA 0.303 4.944 4.640 0.001 0.000 0.220 24 D C 1.728 178.082 176.300 0.089 0.000 1.039 24 D CA 0.590 54.619 54.000 0.048 0.000 0.866 24 D CB -0.496 40.324 40.800 0.034 0.000 0.913 24 D HN 1.523 nan 8.370 nan 0.000 0.523 25 G N 0.221 109.111 108.800 0.150 0.000 2.157 25 G HA2 -0.222 3.738 3.960 0.001 0.000 0.239 25 G HA3 -0.222 3.738 3.960 0.001 0.000 0.239 25 G C 0.347 175.461 174.900 0.357 0.000 0.982 25 G CA 0.560 45.811 45.100 0.251 0.000 0.650 25 G HN 0.895 nan 8.290 nan 0.000 0.527 26 T N -1.837 112.868 114.554 0.251 0.000 2.883 26 T HA 0.739 5.089 4.350 0.001 0.000 0.301 26 T C -0.540 174.190 174.700 0.049 0.000 1.158 26 T CA -0.872 61.367 62.100 0.231 0.000 1.007 26 T CB 2.475 71.424 68.868 0.134 0.000 1.186 26 T HN 0.620 nan 8.240 nan 0.000 0.499 27 I N 3.071 123.659 120.570 0.029 0.000 2.355 27 I HA 0.381 4.551 4.170 0.001 0.000 0.288 27 I C 0.963 177.079 176.117 -0.002 0.000 0.999 27 I CA -0.752 60.507 61.300 -0.069 0.000 1.163 27 I CB 1.837 39.756 38.000 -0.136 0.000 1.316 27 I HN 0.966 nan 8.210 nan 0.000 0.454 28 T N 0.086 114.640 114.554 -0.001 0.000 2.862 28 T HA 0.177 4.527 4.350 0.001 0.000 0.276 28 T C 1.398 176.106 174.700 0.013 0.000 0.974 28 T CA -0.097 62.010 62.100 0.011 0.000 0.966 28 T CB 1.398 70.272 68.868 0.010 0.000 1.072 28 T HN 0.712 nan 8.240 nan 0.000 0.538 29 T N -1.496 113.066 114.554 0.014 0.000 2.788 29 T HA -0.131 4.219 4.350 0.001 0.000 0.268 29 T C 1.767 176.479 174.700 0.020 0.000 1.044 29 T CA 1.222 63.332 62.100 0.016 0.000 1.139 29 T CB -0.443 68.433 68.868 0.013 0.000 0.867 29 T HN 0.716 nan 8.240 nan 0.000 0.454 30 K N 1.241 121.650 120.400 0.015 0.000 2.057 30 K HA -0.149 4.172 4.320 0.001 0.000 0.207 30 K C 2.364 178.975 176.600 0.019 0.000 1.049 30 K CA 1.624 57.919 56.287 0.013 0.000 0.931 30 K CB -0.129 32.375 32.500 0.007 0.000 0.714 30 K HN 0.537 nan 8.250 nan 0.000 0.440 31 E N 0.464 120.676 120.200 0.021 0.000 2.106 31 E HA -0.187 4.163 4.350 0.001 0.000 0.192 31 E C 1.990 178.644 176.600 0.091 0.000 0.984 31 E CA 0.872 57.292 56.400 0.032 0.000 0.806 31 E CB -0.061 29.647 29.700 0.014 0.000 0.750 31 E HN 0.185 nan 8.360 nan 0.000 0.458 32 L N 0.724 122.009 121.223 0.103 0.000 2.056 32 L HA -0.008 4.332 4.340 0.001 0.000 0.207 32 L C 2.157 179.099 176.870 0.120 0.000 1.078 32 L CA 2.054 56.992 54.840 0.163 0.000 0.749 32 L CB -0.808 41.296 42.059 0.075 0.000 0.901 32 L HN 0.081 nan 8.230 nan 0.000 0.433 33 G N -1.838 107.001 108.800 0.065 0.000 2.418 33 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 33 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 33 G C 1.433 176.352 174.900 0.032 0.000 1.158 33 G CA 1.145 46.271 45.100 0.043 0.000 0.771 33 G HN 0.422 nan 8.290 nan 0.000 0.545 34 T N 0.881 115.449 114.554 0.024 0.000 2.684 34 T HA -0.126 4.225 4.350 0.001 0.000 0.267 34 T C 2.565 177.256 174.700 -0.015 0.000 1.036 34 T CA 1.361 63.460 62.100 -0.001 0.000 1.148 34 T CB -0.287 68.574 68.868 -0.012 0.000 0.863 34 T HN 0.069 nan 8.240 nan 0.000 0.436 35 V N 1.577 121.489 119.914 -0.004 0.000 2.295 35 V HA -0.183 3.937 4.120 0.001 0.000 0.246 35 V C 2.508 178.591 176.094 -0.019 0.000 1.049 35 V CA 1.727 63.995 62.300 -0.053 0.000 1.024 35 V CB -0.641 31.117 31.823 -0.108 0.000 0.648 35 V HN 0.483 nan 8.190 nan 0.000 0.447 36 M N -0.717 118.910 119.600 0.044 0.000 2.108 36 M HA -0.204 4.276 4.480 0.001 0.000 0.261 36 M C 2.441 178.745 176.300 0.007 0.000 1.066 36 M CA 1.881 57.205 55.300 0.040 0.000 1.107 36 M CB -0.523 32.116 32.600 0.064 0.000 1.356 36 M HN 0.203 nan 8.290 nan 0.000 0.406 37 R N -0.472 120.029 120.500 0.001 0.000 2.092 37 R HA -0.043 4.297 4.340 0.001 0.000 0.231 37 R C 2.308 178.591 176.300 -0.027 0.000 1.119 37 R CA 1.423 57.518 56.100 -0.008 0.000 0.970 37 R CB -0.318 29.979 30.300 -0.006 0.000 0.864 37 R HN 0.288 nan 8.270 nan 0.000 0.440 38 S N 1.016 116.689 115.700 -0.046 0.000 2.423 38 S HA -0.013 4.457 4.470 0.001 0.000 0.231 38 S C 1.625 176.166 174.600 -0.098 0.000 1.014 38 S CA 0.797 58.952 58.200 -0.076 0.000 0.965 38 S CB 0.029 63.169 63.200 -0.101 0.000 0.785 38 S HN 0.247 nan 8.310 nan 0.000 0.495 39 L N 0.411 121.585 121.223 -0.081 0.000 2.591 39 L HA 0.229 4.570 4.340 0.001 0.000 0.228 39 L C 1.645 178.489 176.870 -0.044 0.000 1.133 39 L CA 0.378 55.166 54.840 -0.086 0.000 0.880 39 L CB -0.162 41.853 42.059 -0.074 0.000 1.033 39 L HN 0.499 nan 8.230 nan 0.000 0.450 40 G N -0.647 108.137 108.800 -0.026 0.000 2.176 40 G HA2 -0.234 3.727 3.960 0.001 0.000 0.232 40 G HA3 -0.234 3.727 3.960 0.001 0.000 0.232 40 G C 0.237 175.137 174.900 -0.000 0.000 0.986 40 G CA -0.285 44.812 45.100 -0.006 0.000 0.643 40 G HN 0.397 nan 8.290 nan 0.000 0.522 41 Q N -0.603 119.198 119.800 0.001 0.000 2.237 41 Q HA 0.617 4.958 4.340 0.001 0.000 0.219 41 Q C 0.039 176.044 176.000 0.009 0.000 0.999 41 Q CA -0.476 55.333 55.803 0.009 0.000 0.959 41 Q CB 0.663 29.412 28.738 0.018 0.000 1.173 41 Q HN 0.125 nan 8.270 nan 0.000 0.527 42 N N 0.923 119.630 118.700 0.011 0.000 2.673 42 N HA 0.228 4.969 4.740 0.001 0.000 0.265 42 N C -2.697 172.820 175.510 0.012 0.000 1.709 42 N CA -1.255 51.801 53.050 0.010 0.000 0.792 42 N CB 0.677 39.168 38.487 0.007 0.000 1.286 42 N HN 0.312 nan 8.380 nan 0.000 0.506 43 P HA 0.189 nan 4.420 nan 0.000 0.275 43 P C 0.103 177.410 177.300 0.013 0.000 1.228 43 P CA -0.057 63.053 63.100 0.016 0.000 0.786 43 P CB 0.748 32.461 31.700 0.022 0.000 0.927 44 T N -1.371 113.189 114.554 0.010 0.000 2.847 44 T HA 0.168 4.518 4.350 0.001 0.000 0.279 44 T C 1.212 175.917 174.700 0.009 0.000 0.984 44 T CA -0.579 61.526 62.100 0.008 0.000 0.988 44 T CB 0.888 69.760 68.868 0.006 0.000 1.040 44 T HN 0.278 nan 8.240 nan 0.000 0.528 45 E N 0.647 120.852 120.200 0.007 0.000 2.110 45 E HA -0.110 4.240 4.350 0.001 0.000 0.193 45 E C 2.421 179.025 176.600 0.007 0.000 0.988 45 E CA 1.520 57.924 56.400 0.008 0.000 0.804 45 E CB -0.929 28.775 29.700 0.006 0.000 0.745 45 E HN 0.822 nan 8.360 nan 0.000 0.458 46 A N 1.479 124.303 122.820 0.006 0.000 1.902 46 A HA -0.218 4.103 4.320 0.001 0.000 0.217 46 A C 2.058 179.645 177.584 0.005 0.000 1.181 46 A CA 1.593 53.633 52.037 0.005 0.000 0.623 46 A CB -0.449 18.553 19.000 0.004 0.000 0.818 46 A HN 0.225 nan 8.150 nan 0.000 0.443 47 E N -0.182 120.022 120.200 0.006 0.000 2.072 47 E HA -0.132 4.218 4.350 0.001 0.000 0.191 47 E C 1.962 178.566 176.600 0.007 0.000 0.985 47 E CA 1.066 57.469 56.400 0.006 0.000 0.801 47 E CB -0.298 29.407 29.700 0.008 0.000 0.750 47 E HN 0.624 nan 8.360 nan 0.000 0.452 48 L N 0.801 122.029 121.223 0.010 0.000 2.046 48 L HA -0.248 4.093 4.340 0.001 0.000 0.208 48 L C 2.561 179.435 176.870 0.007 0.000 1.077 48 L CA 1.329 56.176 54.840 0.011 0.000 0.747 48 L CB -0.360 41.707 42.059 0.015 0.000 0.896 48 L HN 0.141 nan 8.230 nan 0.000 0.432 49 Q N -0.259 119.544 119.800 0.006 0.000 2.084 49 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 49 Q C 1.852 177.853 176.000 0.002 0.000 0.978 49 Q CA 1.672 57.478 55.803 0.005 0.000 0.844 49 Q CB -0.067 28.674 28.738 0.005 0.000 0.898 49 Q HN 0.447 nan 8.270 nan 0.000 0.426 50 D N 0.099 120.500 120.400 0.001 0.000 2.117 50 D HA -0.135 4.506 4.640 0.001 0.000 0.197 50 D C 1.843 178.139 176.300 -0.006 0.000 0.987 50 D CA 1.211 55.209 54.000 -0.003 0.000 0.829 50 D CB -0.109 40.689 40.800 -0.002 0.000 0.961 50 D HN 0.280 nan 8.370 nan 0.000 0.460 51 M N 0.045 119.641 119.600 -0.006 0.000 2.080 51 M HA -0.139 4.341 4.480 0.001 0.000 0.260 51 M C 2.058 178.349 176.300 -0.016 0.000 1.068 51 M CA 0.982 56.275 55.300 -0.012 0.000 1.109 51 M CB -0.145 32.450 32.600 -0.009 0.000 1.342 51 M HN 0.005 nan 8.290 nan 0.000 0.405 52 I N 0.743 121.308 120.570 -0.008 0.000 2.142 52 I HA -0.290 3.880 4.170 0.001 0.000 0.240 52 I C 2.193 178.308 176.117 -0.003 0.000 1.078 52 I CA 1.727 63.026 61.300 -0.003 0.000 1.343 52 I CB -1.742 36.261 38.000 0.005 0.000 1.046 52 I HN 0.409 nan 8.210 nan 0.000 0.405 53 N N 1.321 120.019 118.700 -0.004 0.000 2.091 53 N HA -0.266 4.474 4.740 0.001 0.000 0.193 53 N C 1.773 177.276 175.510 -0.011 0.000 1.021 53 N CA 1.890 54.937 53.050 -0.005 0.000 0.862 53 N CB -0.142 38.342 38.487 -0.005 0.000 1.018 53 N HN 0.344 nan 8.380 nan 0.000 0.429 54 E N -1.051 119.139 120.200 -0.017 0.000 2.097 54 E HA -0.179 4.171 4.350 0.001 0.000 0.196 54 E C 1.567 178.148 176.600 -0.032 0.000 1.000 54 E CA 1.853 58.238 56.400 -0.026 0.000 0.804 54 E CB 0.022 29.703 29.700 -0.032 0.000 0.740 54 E HN 0.532 nan 8.360 nan 0.000 0.454 55 V N -2.053 117.842 119.914 -0.032 0.000 3.643 55 V HA 0.107 4.228 4.120 0.001 0.000 0.280 55 V C 0.533 176.618 176.094 -0.015 0.000 1.351 55 V CA 0.072 62.350 62.300 -0.036 0.000 1.073 55 V CB 0.376 32.169 31.823 -0.051 0.000 0.863 55 V HN -0.045 nan 8.190 nan 0.000 0.436 56 D N 1.775 122.172 120.400 -0.005 0.000 2.600 56 D HA 0.431 5.071 4.640 0.001 0.000 0.226 56 D C 1.517 177.817 176.300 -0.000 0.000 1.119 56 D CA 0.672 54.676 54.000 0.006 0.000 1.051 56 D CB 0.855 41.662 40.800 0.011 0.000 1.106 56 D HN 0.374 nan 8.370 nan 0.000 0.491 57 A N 3.044 125.860 122.820 -0.006 0.000 1.917 57 A HA -0.246 4.075 4.320 0.001 0.000 0.219 57 A C 1.734 179.316 177.584 -0.004 0.000 1.182 57 A CA 1.917 53.948 52.037 -0.010 0.000 0.633 57 A CB -0.323 18.667 19.000 -0.017 0.000 0.819 57 A HN 0.590 nan 8.150 nan 0.000 0.448 58 D N -2.066 118.335 120.400 0.002 0.000 2.340 58 D HA 0.272 4.913 4.640 0.001 0.000 0.220 58 D C 1.160 177.464 176.300 0.007 0.000 1.039 58 D CA 0.797 54.800 54.000 0.005 0.000 0.866 58 D CB -0.886 39.919 40.800 0.009 0.000 0.913 58 D HN 0.854 nan 8.370 nan 0.000 0.523 59 G N 1.852 110.657 108.800 0.008 0.000 2.249 59 G HA2 -0.369 3.591 3.960 0.001 0.000 0.273 59 G HA3 -0.369 3.591 3.960 0.001 0.000 0.273 59 G C 0.638 175.545 174.900 0.012 0.000 1.036 59 G CA 0.528 45.633 45.100 0.008 0.000 0.824 59 G HN 0.601 nan 8.290 nan 0.000 0.504 60 N N 0.020 118.730 118.700 0.017 0.000 2.314 60 N HA 0.335 5.075 4.740 0.001 0.000 0.200 60 N C 1.681 177.204 175.510 0.022 0.000 1.135 60 N CA 0.716 53.778 53.050 0.019 0.000 0.835 60 N CB -0.116 38.386 38.487 0.024 0.000 0.989 60 N HN 1.564 nan 8.380 nan 0.000 0.478 61 G N -0.573 108.239 108.800 0.020 0.000 2.225 61 G HA2 -0.289 3.671 3.960 0.001 0.000 0.254 61 G HA3 -0.289 3.671 3.960 0.001 0.000 0.254 61 G C 0.154 175.070 174.900 0.026 0.000 0.988 61 G CA 0.751 45.863 45.100 0.020 0.000 0.625 61 G HN 0.889 nan 8.290 nan 0.000 0.527 62 T N -1.555 113.021 114.554 0.037 0.000 2.887 62 T HA 0.753 5.103 4.350 0.001 0.000 0.292 62 T C -0.274 174.470 174.700 0.073 0.000 1.087 62 T CA -0.855 61.275 62.100 0.050 0.000 1.009 62 T CB 2.439 71.341 68.868 0.057 0.000 1.203 62 T HN 0.576 nan 8.240 nan 0.000 0.518 63 I N 2.804 123.435 120.570 0.102 0.000 2.312 63 I HA 0.347 4.517 4.170 0.001 0.000 0.290 63 I C -0.201 176.085 176.117 0.283 0.000 1.008 63 I CA -0.767 60.630 61.300 0.161 0.000 1.226 63 I CB 1.014 39.116 38.000 0.171 0.000 1.371 63 I HN 0.788 nan 8.210 nan 0.000 0.468 64 D N 4.934 125.470 120.400 0.228 0.000 2.478 64 D HA 0.091 4.732 4.640 0.001 0.000 0.263 64 D C 0.787 177.153 176.300 0.110 0.000 1.153 64 D CA -0.562 53.583 54.000 0.242 0.000 1.038 64 D CB 0.618 41.492 40.800 0.124 0.000 1.120 64 D HN 0.346 nan 8.370 nan 0.000 0.564 65 F N 0.450 120.138 119.950 -0.436 0.000 2.102 65 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 65 F C -1.126 174.559 175.800 -0.192 0.000 1.105 65 F CA 0.519 58.095 58.000 -0.706 0.000 1.239 65 F CB -1.459 37.064 39.000 -0.795 0.000 0.991 65 F HN 0.258 nan 8.300 nan 0.000 0.474 66 P HA -0.191 nan 4.420 nan 0.000 0.216 66 P C 1.264 178.440 177.300 -0.207 0.000 1.150 66 P CA 2.254 65.196 63.100 -0.263 0.000 0.843 66 P CB -0.108 31.530 31.700 -0.104 0.000 0.787 67 E N -1.903 118.243 120.200 -0.089 0.000 2.150 67 E HA -0.163 4.188 4.350 0.001 0.000 0.193 67 E C 1.784 178.357 176.600 -0.045 0.000 0.985 67 E CA 0.647 57.020 56.400 -0.046 0.000 0.814 67 E CB -0.608 29.104 29.700 0.019 0.000 0.752 67 E HN 0.224 nan 8.360 nan 0.000 0.466 68 F N 1.596 121.447 119.950 -0.166 0.000 2.102 68 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 68 F C 1.922 177.552 175.800 -0.283 0.000 1.105 68 F CA 1.226 59.149 58.000 -0.129 0.000 1.239 68 F CB -0.094 38.957 39.000 0.085 0.000 0.991 68 F HN -0.083 nan 8.300 nan 0.000 0.474 69 L N 0.281 121.302 121.223 -0.338 0.000 2.042 69 L HA -0.301 4.039 4.340 0.001 0.000 0.210 69 L C 2.524 179.194 176.870 -0.333 0.000 1.076 69 L CA 1.737 56.336 54.840 -0.402 0.000 0.749 69 L CB -0.958 40.829 42.059 -0.454 0.000 0.893 69 L HN 0.324 nan 8.230 nan 0.000 0.432 70 N N 0.896 119.441 118.700 -0.259 0.000 2.120 70 N HA -0.225 4.515 4.740 0.001 0.000 0.188 70 N C 2.005 177.371 175.510 -0.240 0.000 1.024 70 N CA 1.471 54.401 53.050 -0.199 0.000 0.852 70 N CB -0.052 38.350 38.487 -0.142 0.000 1.003 70 N HN 0.222 nan 8.380 nan 0.000 0.424 71 L N 1.165 122.202 121.223 -0.310 0.000 2.012 71 L HA -0.066 4.274 4.340 0.001 0.000 0.210 71 L C 2.150 178.768 176.870 -0.420 0.000 1.073 71 L CA 1.554 56.186 54.840 -0.348 0.000 0.748 71 L CB -0.558 41.238 42.059 -0.439 0.000 0.891 71 L HN 0.136 nan 8.230 nan 0.000 0.431 72 M N -0.946 118.281 119.600 -0.623 0.000 2.562 72 M HA 0.098 4.578 4.480 0.001 0.000 0.257 72 M C 1.955 178.003 176.300 -0.420 0.000 1.099 72 M CA 1.105 55.971 55.300 -0.723 0.000 1.099 72 M CB -1.491 30.209 32.600 -1.499 0.000 1.427 72 M HN 0.463 nan 8.290 nan 0.000 0.489 73 A N 0.236 122.890 122.820 -0.277 0.000 2.252 73 A HA 0.144 4.465 4.320 0.001 0.000 0.213 73 A C 0.985 178.511 177.584 -0.098 0.000 1.188 73 A CA -0.249 51.712 52.037 -0.126 0.000 0.863 73 A CB 0.042 18.987 19.000 -0.092 0.000 0.893 73 A HN 0.365 nan 8.150 nan 0.000 0.495 74 R N 1.802 122.227 120.500 -0.125 0.000 2.537 74 R HA 0.203 4.543 4.340 0.001 0.000 0.280 74 R C -0.038 176.224 176.300 -0.063 0.000 1.058 74 R CA -0.439 55.608 56.100 -0.088 0.000 1.057 74 R CB 0.585 30.827 30.300 -0.097 0.000 0.973 74 R HN 0.299 nan 8.270 nan 0.000 0.438 75 K N 4.159 124.535 120.400 -0.041 0.000 2.202 75 K HA 0.088 4.408 4.320 0.001 0.000 0.264 75 K C -0.094 176.492 176.600 -0.023 0.000 1.010 75 K CA 0.009 56.282 56.287 -0.025 0.000 0.940 75 K CB 0.638 33.128 32.500 -0.016 0.000 0.983 75 K HN 0.485 nan 8.250 nan 0.000 0.475 76 M N 1.960 121.553 119.600 -0.012 0.000 2.245 76 M HA 0.081 4.561 4.480 0.001 0.000 0.344 76 M C 1.447 177.743 176.300 -0.007 0.000 1.170 76 M CA 0.579 55.874 55.300 -0.008 0.000 1.135 76 M CB 0.565 33.167 32.600 0.005 0.000 1.574 76 M HN 0.857 nan 8.290 nan 0.000 0.452 77 K N 1.609 122.004 120.400 -0.008 0.000 2.354 77 K HA 0.122 4.443 4.320 0.001 0.000 0.194 77 K C -0.275 176.323 176.600 -0.003 0.000 1.038 77 K CA 0.571 56.854 56.287 -0.007 0.000 1.052 77 K CB -0.406 32.088 32.500 -0.010 0.000 0.861 77 K HN 0.779 nan 8.250 nan 0.000 0.535 78 D N 0.832 121.233 120.400 0.001 0.000 2.343 78 D HA 0.160 4.800 4.640 0.001 0.000 0.255 78 D C 0.976 177.279 176.300 0.005 0.000 1.187 78 D CA 0.167 54.170 54.000 0.004 0.000 0.875 78 D CB 1.636 42.441 40.800 0.008 0.000 1.136 78 D HN 0.136 nan 8.370 nan 0.000 0.469 79 T N 1.107 115.663 114.554 0.004 0.000 2.680 79 T HA -0.250 4.100 4.350 0.001 0.000 0.268 79 T C 0.571 175.275 174.700 0.007 0.000 1.033 79 T CA 1.254 63.356 62.100 0.004 0.000 1.152 79 T CB -0.231 68.639 68.868 0.002 0.000 0.859 79 T HN 0.402 nan 8.240 nan 0.000 0.452 80 D N 0.597 121.002 120.400 0.008 0.000 2.428 80 D HA 0.285 4.926 4.640 0.001 0.000 0.221 80 D C 1.093 177.404 176.300 0.018 0.000 1.123 80 D CA -0.117 53.889 54.000 0.011 0.000 0.869 80 D CB 0.713 41.517 40.800 0.007 0.000 1.032 80 D HN 0.160 nan 8.370 nan 0.000 0.506 81 S N 2.307 118.020 115.700 0.022 0.000 2.500 81 S HA -0.153 4.317 4.470 0.001 0.000 0.239 81 S C 1.143 175.772 174.600 0.048 0.000 0.989 81 S CA 0.679 58.897 58.200 0.030 0.000 0.951 81 S CB -0.060 63.156 63.200 0.027 0.000 0.759 81 S HN 0.559 nan 8.310 nan 0.000 0.523 82 E N 0.465 120.696 120.200 0.052 0.000 2.447 82 E HA 0.058 4.408 4.350 0.001 0.000 0.195 82 E C 1.625 178.273 176.600 0.080 0.000 1.028 82 E CA 0.267 56.717 56.400 0.083 0.000 0.876 82 E CB -0.016 29.739 29.700 0.092 0.000 0.885 82 E HN 0.507 nan 8.360 nan 0.000 0.500 83 E N 2.187 122.415 120.200 0.047 0.000 2.160 83 E HA -0.244 4.106 4.350 0.001 0.000 0.195 83 E C 1.815 178.458 176.600 0.072 0.000 0.991 83 E CA 1.255 57.677 56.400 0.037 0.000 0.810 83 E CB 0.021 29.734 29.700 0.022 0.000 0.742 83 E HN 0.301 nan 8.360 nan 0.000 0.466 84 E N -0.718 119.534 120.200 0.087 0.000 2.077 84 E HA -0.195 4.155 4.350 0.001 0.000 0.193 84 E C 1.910 178.619 176.600 0.181 0.000 0.989 84 E CA 1.088 57.556 56.400 0.113 0.000 0.800 84 E CB -0.138 29.618 29.700 0.094 0.000 0.746 84 E HN 0.293 nan 8.360 nan 0.000 0.452 85 L N 1.221 122.575 121.223 0.218 0.000 2.156 85 L HA -0.091 4.249 4.340 0.001 0.000 0.208 85 L C 1.898 179.035 176.870 0.444 0.000 1.095 85 L CA 1.660 56.713 54.840 0.354 0.000 0.770 85 L CB -0.132 42.129 42.059 0.336 0.000 0.914 85 L HN -0.026 nan 8.230 nan 0.000 0.439 86 K N -0.626 119.923 120.400 0.248 0.000 2.097 86 K HA -0.128 4.192 4.320 0.001 0.000 0.205 86 K C 1.882 178.565 176.600 0.138 0.000 1.050 86 K CA 1.498 57.821 56.287 0.058 0.000 0.938 86 K CB -0.131 32.271 32.500 -0.163 0.000 0.718 86 K HN 0.427 nan 8.250 nan 0.000 0.442 87 E N 0.830 121.110 120.200 0.134 0.000 2.106 87 E HA -0.155 4.196 4.350 0.001 0.000 0.192 87 E C 2.119 178.819 176.600 0.166 0.000 0.984 87 E CA 0.951 57.422 56.400 0.119 0.000 0.806 87 E CB -0.099 29.659 29.700 0.096 0.000 0.750 87 E HN 0.323 nan 8.360 nan 0.000 0.458 88 A N 1.212 124.184 122.820 0.253 0.000 1.902 88 A HA -0.187 4.134 4.320 0.001 0.000 0.217 88 A C 1.975 179.718 177.584 0.264 0.000 1.181 88 A CA 1.040 53.280 52.037 0.338 0.000 0.623 88 A CB -0.723 18.569 19.000 0.486 0.000 0.818 88 A HN 0.319 nan 8.150 nan 0.000 0.443 89 F N 0.809 120.710 119.950 -0.082 0.000 2.126 89 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 89 F C 2.343 178.054 175.800 -0.148 0.000 1.096 89 F CA 1.863 59.557 58.000 -0.509 0.000 1.255 89 F CB -0.224 38.587 39.000 -0.315 0.000 0.997 89 F HN 0.111 nan 8.300 nan 0.000 0.479 90 R N -0.329 120.148 120.500 -0.039 0.000 2.193 90 R HA -0.108 4.233 4.340 0.001 0.000 0.229 90 R C 2.108 178.350 176.300 -0.097 0.000 1.110 90 R CA 1.265 57.305 56.100 -0.100 0.000 0.988 90 R CB -0.580 29.726 30.300 0.010 0.000 0.871 90 R HN 0.277 nan 8.270 nan 0.000 0.458 91 V N 0.256 120.161 119.914 -0.015 0.000 2.427 91 V HA -0.207 3.913 4.120 0.001 0.000 0.248 91 V C 1.764 177.785 176.094 -0.122 0.000 1.051 91 V CA 1.657 63.933 62.300 -0.041 0.000 1.048 91 V CB -0.430 31.387 31.823 -0.010 0.000 0.666 91 V HN 0.132 nan 8.190 nan 0.000 0.456 92 F N 0.295 120.083 119.950 -0.270 0.000 2.128 92 F HA -0.004 4.523 4.527 -0.001 0.000 0.295 92 F C 1.499 177.102 175.800 -0.328 0.000 1.100 92 F CA 1.171 59.004 58.000 -0.279 0.000 1.260 92 F CB -0.305 38.475 39.000 -0.367 0.000 1.009 92 F HN 0.149 nan 8.300 nan 0.000 0.476 93 D N 0.831 121.018 120.400 -0.355 0.000 2.600 93 D HA 0.006 4.646 4.640 0.001 0.000 0.226 93 D C 1.411 177.616 176.300 -0.158 0.000 1.119 93 D CA 0.109 53.903 54.000 -0.343 0.000 1.051 93 D CB 0.198 40.602 40.800 -0.662 0.000 1.106 93 D HN -0.101 nan 8.370 nan 0.000 0.491 94 K N 1.798 122.147 120.400 -0.085 0.000 2.052 94 K HA -0.239 4.081 4.320 0.001 0.000 0.215 94 K C 1.062 177.638 176.600 -0.039 0.000 1.053 94 K CA 2.214 58.471 56.287 -0.050 0.000 0.934 94 K CB -0.173 32.304 32.500 -0.038 0.000 0.717 94 K HN 0.446 nan 8.250 nan 0.000 0.450 95 D N -1.425 118.960 120.400 -0.025 0.000 2.336 95 D HA 0.084 4.724 4.640 0.001 0.000 0.229 95 D C 0.845 177.149 176.300 0.007 0.000 1.061 95 D CA 0.688 54.683 54.000 -0.007 0.000 0.875 95 D CB -0.474 40.329 40.800 0.005 0.000 0.904 95 D HN 0.393 nan 8.370 nan 0.000 0.525 96 G N 1.988 110.783 108.800 -0.007 0.000 2.321 96 G HA2 -0.402 3.559 3.960 0.001 0.000 0.287 96 G HA3 -0.402 3.559 3.960 0.001 0.000 0.287 96 G C 0.802 175.734 174.900 0.054 0.000 1.018 96 G CA 0.669 45.774 45.100 0.009 0.000 0.855 96 G HN 0.610 nan 8.290 nan 0.000 0.507 97 N N -0.127 118.629 118.700 0.094 0.000 2.398 97 N HA 0.305 5.046 4.740 0.001 0.000 0.188 97 N C 1.624 177.268 175.510 0.223 0.000 1.122 97 N CA 0.934 54.082 53.050 0.163 0.000 0.866 97 N CB -0.107 38.495 38.487 0.192 0.000 0.970 97 N HN 1.539 nan 8.380 nan 0.000 0.462 98 G N -0.947 107.934 108.800 0.135 0.000 2.176 98 G HA2 -0.180 3.780 3.960 0.001 0.000 0.232 98 G HA3 -0.180 3.780 3.960 0.001 0.000 0.232 98 G C -0.501 174.193 174.900 -0.344 0.000 0.986 98 G CA -0.011 45.052 45.100 -0.061 0.000 0.643 98 G HN 0.294 nan 8.290 nan 0.000 0.522 99 F N 0.250 120.343 119.950 0.239 0.000 2.561 99 F HA 0.640 5.167 4.527 0.000 0.000 0.313 99 F C 0.322 176.180 175.800 0.098 0.000 1.126 99 F CA -1.216 56.917 58.000 0.221 0.000 0.918 99 F CB 1.519 40.599 39.000 0.134 0.000 1.199 99 F HN -0.049 nan 8.300 nan 0.000 0.444 100 I N 2.989 123.698 120.570 0.231 0.000 2.337 100 I HA 0.250 4.420 4.170 0.001 0.000 0.291 100 I C 0.390 176.599 176.117 0.153 0.000 1.046 100 I CA -0.234 61.124 61.300 0.097 0.000 1.324 100 I CB 0.839 38.873 38.000 0.058 0.000 1.409 100 I HN 0.667 nan 8.210 nan 0.000 0.494 101 S N 4.846 120.615 115.700 0.114 0.000 2.652 101 S HA 0.504 4.974 4.470 0.001 0.000 0.270 101 S C 1.185 175.838 174.600 0.088 0.000 1.243 101 S CA -0.245 58.013 58.200 0.096 0.000 0.999 101 S CB 1.829 65.069 63.200 0.066 0.000 0.973 101 S HN 0.686 nan 8.310 nan 0.000 0.544 102 A N 1.568 124.433 122.820 0.074 0.000 1.908 102 A HA 0.111 4.431 4.320 0.001 0.000 0.218 102 A C 2.378 180.000 177.584 0.065 0.000 1.181 102 A CA 1.900 53.980 52.037 0.071 0.000 0.627 102 A CB -1.713 17.320 19.000 0.055 0.000 0.818 102 A HN 1.362 nan 8.150 nan 0.000 0.445 103 A N -0.087 122.762 122.820 0.049 0.000 1.902 103 A HA -0.198 4.122 4.320 0.001 0.000 0.217 103 A C 1.919 179.534 177.584 0.052 0.000 1.181 103 A CA 1.715 53.775 52.037 0.038 0.000 0.623 103 A CB -0.559 18.449 19.000 0.013 0.000 0.818 103 A HN 0.657 nan 8.150 nan 0.000 0.443 104 E N -0.824 119.407 120.200 0.052 0.000 2.106 104 E HA -0.155 4.195 4.350 0.001 0.000 0.192 104 E C 1.925 178.583 176.600 0.096 0.000 0.984 104 E CA 1.078 57.514 56.400 0.061 0.000 0.806 104 E CB -0.239 29.483 29.700 0.038 0.000 0.750 104 E HN 0.483 nan 8.360 nan 0.000 0.458 105 L N 1.443 122.736 121.223 0.115 0.000 2.056 105 L HA -0.131 4.209 4.340 0.001 0.000 0.207 105 L C 2.129 179.056 176.870 0.096 0.000 1.078 105 L CA 1.644 56.574 54.840 0.151 0.000 0.749 105 L CB -0.196 41.969 42.059 0.178 0.000 0.901 105 L HN -0.077 nan 8.230 nan 0.000 0.433 106 R N -1.460 119.092 120.500 0.085 0.000 2.091 106 R HA -0.215 4.126 4.340 0.001 0.000 0.238 106 R C 2.364 178.699 176.300 0.060 0.000 1.136 106 R CA 1.557 57.696 56.100 0.064 0.000 0.959 106 R CB -0.760 29.576 30.300 0.061 0.000 0.856 106 R HN 0.604 nan 8.270 nan 0.000 0.437 107 H N 0.113 119.166 119.070 -0.028 0.000 2.321 107 H HA -0.087 4.469 4.556 0.001 0.000 0.300 107 H C 2.044 177.317 175.328 -0.091 0.000 1.087 107 H CA 1.693 57.710 56.048 -0.053 0.000 1.319 107 H CB 0.125 29.856 29.762 -0.052 0.000 1.379 107 H HN 0.083 nan 8.280 nan 0.000 0.501 108 V N 1.020 120.839 119.914 -0.158 0.000 2.515 108 V HA -0.206 3.914 4.120 0.001 0.000 0.250 108 V C 2.279 178.220 176.094 -0.255 0.000 1.058 108 V CA 1.234 63.342 62.300 -0.320 0.000 1.064 108 V CB -0.365 31.154 31.823 -0.506 0.000 0.675 108 V HN 0.343 nan 8.190 nan 0.000 0.461 109 M N -0.219 119.303 119.600 -0.131 0.000 2.117 109 M HA -0.115 4.365 4.480 0.001 0.000 0.262 109 M C 2.237 178.472 176.300 -0.109 0.000 1.065 109 M CA 2.390 57.643 55.300 -0.078 0.000 1.114 109 M CB -1.919 30.677 32.600 -0.007 0.000 1.361 109 M HN 0.391 nan 8.290 nan 0.000 0.408 110 T N 0.885 115.367 114.554 -0.119 0.000 2.746 110 T HA -0.127 4.223 4.350 0.001 0.000 0.267 110 T C 1.660 176.256 174.700 -0.173 0.000 1.039 110 T CA 1.672 63.699 62.100 -0.122 0.000 1.142 110 T CB -0.479 68.329 68.868 -0.100 0.000 0.866 110 T HN 0.493 nan 8.240 nan 0.000 0.444 111 N N 0.756 119.295 118.700 -0.268 0.000 2.120 111 N HA 0.006 4.746 4.740 0.001 0.000 0.188 111 N C 1.613 176.999 175.510 -0.206 0.000 1.024 111 N CA 0.802 53.693 53.050 -0.266 0.000 0.852 111 N CB -0.243 38.030 38.487 -0.357 0.000 1.003 111 N HN 0.280 nan 8.380 nan 0.000 0.424 112 L N -0.197 120.901 121.223 -0.207 0.000 2.478 112 L HA 0.085 4.425 4.340 0.001 0.000 0.223 112 L C 1.173 177.939 176.870 -0.174 0.000 1.140 112 L CA 0.196 54.915 54.840 -0.201 0.000 0.842 112 L CB -0.213 41.733 42.059 -0.189 0.000 0.953 112 L HN 0.304 nan 8.230 nan 0.000 0.452 113 G N 0.833 109.550 108.800 -0.139 0.000 2.137 113 G HA2 -0.300 3.660 3.960 0.001 0.000 0.237 113 G HA3 -0.300 3.660 3.960 0.001 0.000 0.237 113 G C 0.094 174.942 174.900 -0.087 0.000 1.002 113 G CA 0.226 45.260 45.100 -0.110 0.000 0.702 113 G HN 0.374 nan 8.290 nan 0.000 0.515 114 E N 0.717 120.871 120.200 -0.077 0.000 1.936 114 E HA 0.541 4.891 4.350 0.001 0.000 0.267 114 E C 0.379 176.960 176.600 -0.031 0.000 1.076 114 E CA -0.723 55.650 56.400 -0.044 0.000 0.870 114 E CB 0.140 29.826 29.700 -0.024 0.000 1.093 114 E HN 0.120 nan 8.360 nan 0.000 0.411 115 K N 3.849 124.232 120.400 -0.029 0.000 2.382 115 K HA 0.295 4.615 4.320 0.001 0.000 0.286 115 K C -0.647 175.949 176.600 -0.008 0.000 1.062 115 K CA 0.231 56.506 56.287 -0.020 0.000 1.000 115 K CB 0.048 32.536 32.500 -0.021 0.000 0.954 115 K HN 0.523 nan 8.250 nan 0.000 0.470 116 L N 1.582 122.804 121.223 -0.002 0.000 2.445 116 L HA 0.421 4.762 4.340 0.001 0.000 0.262 116 L C 0.285 177.161 176.870 0.009 0.000 0.974 116 L CA -1.113 53.731 54.840 0.008 0.000 0.822 116 L CB 2.354 44.424 42.059 0.018 0.000 1.339 116 L HN 0.612 nan 8.230 nan 0.000 0.409 117 T N -3.652 110.909 114.554 0.011 0.000 2.828 117 T HA 0.116 4.466 4.350 0.001 0.000 0.290 117 T C 0.573 175.283 174.700 0.017 0.000 1.019 117 T CA -0.558 61.548 62.100 0.011 0.000 1.031 117 T CB 1.049 69.923 68.868 0.010 0.000 1.001 117 T HN 0.519 nan 8.240 nan 0.000 0.531 118 D N -0.094 120.316 120.400 0.017 0.000 2.149 118 D HA -0.116 4.524 4.640 0.001 0.000 0.198 118 D C 1.884 178.199 176.300 0.024 0.000 0.990 118 D CA 0.953 54.966 54.000 0.022 0.000 0.839 118 D CB -0.162 40.650 40.800 0.020 0.000 0.948 118 D HN 0.729 nan 8.370 nan 0.000 0.460 119 E N 0.998 121.210 120.200 0.020 0.000 2.077 119 E HA -0.182 4.169 4.350 0.001 0.000 0.193 119 E C 1.621 178.234 176.600 0.023 0.000 0.989 119 E CA 0.893 57.305 56.400 0.019 0.000 0.800 119 E CB 0.095 29.804 29.700 0.015 0.000 0.746 119 E HN 0.423 nan 8.360 nan 0.000 0.452 120 E N -0.196 120.018 120.200 0.022 0.000 2.150 120 E HA -0.103 4.247 4.350 0.001 0.000 0.193 120 E C 2.191 178.813 176.600 0.035 0.000 0.985 120 E CA 0.963 57.378 56.400 0.025 0.000 0.814 120 E CB 0.175 29.888 29.700 0.022 0.000 0.752 120 E HN 0.089 nan 8.360 nan 0.000 0.466 121 V N 1.914 121.852 119.914 0.039 0.000 2.427 121 V HA -0.211 3.909 4.120 0.001 0.000 0.248 121 V C 1.627 177.754 176.094 0.056 0.000 1.051 121 V CA 1.700 64.032 62.300 0.054 0.000 1.048 121 V CB -0.344 31.512 31.823 0.055 0.000 0.666 121 V HN 0.204 nan 8.190 nan 0.000 0.456 122 D N -0.207 120.220 120.400 0.044 0.000 2.178 122 D HA -0.128 4.512 4.640 0.001 0.000 0.202 122 D C 2.212 178.537 176.300 0.041 0.000 0.974 122 D CA 0.821 54.846 54.000 0.043 0.000 0.841 122 D CB -0.077 40.743 40.800 0.033 0.000 0.953 122 D HN 0.424 nan 8.370 nan 0.000 0.478 123 E N 0.246 120.468 120.200 0.036 0.000 2.150 123 E HA -0.083 4.267 4.350 0.001 0.000 0.193 123 E C 2.203 178.826 176.600 0.038 0.000 0.985 123 E CA 0.413 56.832 56.400 0.032 0.000 0.814 123 E CB -0.163 29.553 29.700 0.026 0.000 0.752 123 E HN 0.431 nan 8.360 nan 0.000 0.466 124 M N 0.050 119.680 119.600 0.050 0.000 2.099 124 M HA -0.122 4.358 4.480 0.001 0.000 0.262 124 M C 2.202 178.541 176.300 0.066 0.000 1.067 124 M CA 1.027 56.363 55.300 0.060 0.000 1.124 124 M CB -0.168 32.481 32.600 0.082 0.000 1.353 124 M HN 0.051 nan 8.290 nan 0.000 0.410 125 I N 0.112 120.726 120.570 0.074 0.000 2.163 125 I HA -0.294 3.876 4.170 0.001 0.000 0.243 125 I C 2.497 178.652 176.117 0.064 0.000 1.085 125 I CA 1.603 62.951 61.300 0.080 0.000 1.347 125 I CB -1.224 36.824 38.000 0.079 0.000 1.044 125 I HN 0.402 nan 8.210 nan 0.000 0.408 126 R N 1.018 121.547 120.500 0.049 0.000 2.105 126 R HA -0.226 4.114 4.340 0.001 0.000 0.239 126 R C 2.238 178.558 176.300 0.032 0.000 1.135 126 R CA 1.873 57.996 56.100 0.038 0.000 0.967 126 R CB -0.194 30.124 30.300 0.030 0.000 0.861 126 R HN 0.447 nan 8.270 nan 0.000 0.442 127 E N -0.327 119.891 120.200 0.030 0.000 2.072 127 E HA -0.175 4.176 4.350 0.001 0.000 0.191 127 E C 1.641 178.252 176.600 0.018 0.000 0.985 127 E CA 1.246 57.657 56.400 0.018 0.000 0.801 127 E CB -0.084 29.624 29.700 0.013 0.000 0.750 127 E HN 0.482 nan 8.360 nan 0.000 0.452 128 A N 0.786 123.625 122.820 0.031 0.000 2.016 128 A HA -0.081 4.239 4.320 0.001 0.000 0.217 128 A C 1.066 178.679 177.584 0.048 0.000 1.162 128 A CA 0.764 52.821 52.037 0.034 0.000 0.662 128 A CB -0.132 18.904 19.000 0.060 0.000 0.812 128 A HN 0.274 nan 8.150 nan 0.000 0.450 129 D N 0.214 120.649 120.400 0.059 0.000 2.455 129 D HA 0.265 4.905 4.640 0.001 0.000 0.234 129 D C 0.897 177.225 176.300 0.048 0.000 1.224 129 D CA 0.091 54.131 54.000 0.067 0.000 0.999 129 D CB 0.447 41.291 40.800 0.073 0.000 1.072 129 D HN -0.013 nan 8.370 nan 0.000 0.514 130 V N 2.755 122.695 119.914 0.042 0.000 2.649 130 V HA -0.120 4.000 4.120 0.001 0.000 0.248 130 V C 1.820 177.934 176.094 0.033 0.000 1.054 130 V CA 1.604 63.921 62.300 0.028 0.000 1.073 130 V CB -0.362 31.470 31.823 0.015 0.000 0.699 130 V HN 0.614 nan 8.190 nan 0.000 0.463 131 D N 0.412 120.841 120.400 0.048 0.000 2.355 131 D HA 0.122 4.763 4.640 0.001 0.000 0.218 131 D C 1.617 177.941 176.300 0.040 0.000 1.004 131 D CA 0.896 54.924 54.000 0.047 0.000 0.880 131 D CB -0.135 40.704 40.800 0.064 0.000 0.911 131 D HN 0.429 nan 8.370 nan 0.000 0.528 132 G N 1.539 110.364 108.800 0.042 0.000 2.143 132 G HA2 -0.296 3.664 3.960 0.001 0.000 0.248 132 G HA3 -0.296 3.664 3.960 0.001 0.000 0.248 132 G C 0.502 175.417 174.900 0.025 0.000 0.991 132 G CA 0.494 45.612 45.100 0.031 0.000 0.689 132 G HN 0.553 nan 8.290 nan 0.000 0.522 133 D N -0.319 120.100 120.400 0.031 0.000 2.340 133 D HA 0.344 4.984 4.640 0.001 0.000 0.220 133 D C 1.843 178.148 176.300 0.008 0.000 1.039 133 D CA 0.621 54.623 54.000 0.003 0.000 0.866 133 D CB -0.583 40.202 40.800 -0.026 0.000 0.913 133 D HN 1.562 nan 8.370 nan 0.000 0.523 134 G N -0.343 108.477 108.800 0.034 0.000 2.179 134 G HA2 -0.278 3.682 3.960 0.001 0.000 0.260 134 G HA3 -0.278 3.682 3.960 0.001 0.000 0.260 134 G C 0.136 175.076 174.900 0.066 0.000 0.977 134 G CA 0.419 45.544 45.100 0.040 0.000 0.641 134 G HN 0.511 nan 8.290 nan 0.000 0.533 135 Q N -1.354 118.505 119.800 0.099 0.000 2.587 135 Q HA 0.687 5.027 4.340 0.001 0.000 0.293 135 Q C -0.974 175.164 176.000 0.230 0.000 1.083 135 Q CA -0.990 54.911 55.803 0.162 0.000 0.792 135 Q CB 2.710 31.555 28.738 0.179 0.000 1.484 135 Q HN 0.237 nan 8.270 nan 0.000 0.446 136 V N 2.732 122.811 119.914 0.276 0.000 2.334 136 V HA 0.200 4.320 4.120 0.001 0.000 0.281 136 V C -0.324 175.979 176.094 0.348 0.000 1.016 136 V CA -0.813 61.654 62.300 0.278 0.000 0.832 136 V CB 0.764 32.733 31.823 0.244 0.000 0.999 136 V HN 0.736 nan 8.190 nan 0.000 0.439 137 N N 3.356 122.201 118.700 0.241 0.000 2.364 137 N HA 0.105 4.845 4.740 0.001 0.000 0.264 137 N C 0.916 176.337 175.510 -0.149 0.000 1.263 137 N CA -0.561 52.482 53.050 -0.012 0.000 0.959 137 N CB 0.429 38.819 38.487 -0.161 0.000 1.204 137 N HN 0.452 nan 8.380 nan 0.000 0.550 138 Y N -0.673 119.179 120.300 -0.746 0.000 2.128 138 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 138 Y C 2.245 177.931 175.900 -0.358 0.000 1.154 138 Y CA 2.294 59.763 58.100 -1.052 0.000 1.149 138 Y CB -0.290 37.544 38.460 -1.044 0.000 0.976 138 Y HN 0.816 nan 8.280 nan 0.000 0.505 139 E N -0.005 119.978 120.200 -0.362 0.000 2.085 139 E HA -0.254 4.096 4.350 0.001 0.000 0.194 139 E C 1.899 178.361 176.600 -0.229 0.000 0.994 139 E CA 1.737 57.952 56.400 -0.309 0.000 0.801 139 E CB -0.135 29.488 29.700 -0.130 0.000 0.743 139 E HN 0.710 nan 8.360 nan 0.000 0.453 140 E N -0.395 119.736 120.200 -0.115 0.000 2.150 140 E HA -0.162 4.188 4.350 0.001 0.000 0.193 140 E C 1.804 178.384 176.600 -0.033 0.000 0.985 140 E CA 0.780 57.155 56.400 -0.041 0.000 0.814 140 E CB -0.198 29.526 29.700 0.040 0.000 0.752 140 E HN 0.296 nan 8.360 nan 0.000 0.466 141 F N 1.346 121.179 119.950 -0.195 0.000 2.113 141 F HA -0.192 4.336 4.527 0.002 0.000 0.297 141 F C 2.082 177.735 175.800 -0.244 0.000 1.103 141 F CA 0.972 58.873 58.000 -0.167 0.000 1.248 141 F CB -0.320 38.650 39.000 -0.051 0.000 0.999 141 F HN -0.224 nan 8.300 nan 0.000 0.475 142 V N 0.476 120.164 119.914 -0.377 0.000 2.282 142 V HA -0.360 3.760 4.120 0.001 0.000 0.249 142 V C 2.418 178.323 176.094 -0.316 0.000 1.057 142 V CA 2.306 64.351 62.300 -0.426 0.000 1.032 142 V CB -0.890 30.653 31.823 -0.465 0.000 0.645 142 V HN 0.399 nan 8.190 nan 0.000 0.447 143 Q N 0.413 120.070 119.800 -0.239 0.000 2.084 143 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 143 Q C 2.045 177.942 176.000 -0.171 0.000 0.978 143 Q CA 2.483 58.185 55.803 -0.168 0.000 0.844 143 Q CB -0.477 28.191 28.738 -0.116 0.000 0.898 143 Q HN 0.671 nan 8.270 nan 0.000 0.426 144 V N -2.247 117.548 119.914 -0.198 0.000 3.041 144 V HA -0.035 4.086 4.120 0.001 0.000 0.260 144 V C 1.840 177.788 176.094 -0.243 0.000 1.105 144 V CA 1.053 63.245 62.300 -0.180 0.000 1.125 144 V CB -0.505 31.236 31.823 -0.137 0.000 0.730 144 V HN 0.236 nan 8.190 nan 0.000 0.479 145 M N -0.511 118.867 119.600 -0.369 0.000 2.506 145 M HA 0.294 4.774 4.480 0.001 0.000 0.260 145 M C 0.856 177.034 176.300 -0.202 0.000 1.104 145 M CA 0.533 55.621 55.300 -0.353 0.000 1.112 145 M CB -0.531 31.742 32.600 -0.546 0.000 1.401 145 M HN 0.355 nan 8.290 nan 0.000 0.473 146 M N 0.218 119.713 119.600 -0.175 0.000 2.238 146 M HA 0.078 4.558 4.480 0.001 0.000 0.350 146 M C 1.518 177.757 176.300 -0.102 0.000 1.321 146 M CA 0.024 55.253 55.300 -0.118 0.000 1.097 146 M CB 0.207 32.745 32.600 -0.104 0.000 1.713 146 M HN 0.149 nan 8.290 nan 0.000 0.455 147 A N 4.341 127.106 122.820 -0.091 0.000 1.972 147 A HA -0.093 4.227 4.320 0.001 0.000 0.219 147 A C 1.189 178.728 177.584 -0.075 0.000 1.169 147 A CA 1.544 53.523 52.037 -0.097 0.000 0.635 147 A CB 0.126 19.062 19.000 -0.107 0.000 0.810 147 A HN 0.798 nan 8.150 nan 0.000 0.446 148 K N 0.000 120.362 120.400 -0.063 0.000 2.780 148 K HA 0.000 4.320 4.320 0.001 0.000 0.191 148 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 148 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 148 K HN 0.000 nan 8.250 nan 0.000 0.543