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 3ox6_1_C DATA FIRST_RESID 15 DATA SEQUENCE MDRSLRPEEI EELREAFREF DKDKDGYINC RDLGNCMRTM GYMPTEMELI DATA SEQUENCE ELSQQINMNL GGHVDFDDFV ELMGPKLLAE TADMIGVKEL RDAFREFDTN DATA SEQUENCE GDGEISTSEL REAMRALLGH QVGHRDIEEI IRDVDLNGDG RVDFEEFVRM DATA SEQUENCE MSR 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.282 176.300 -0.030 0.000 1.140 15 M CA 0.000 55.271 55.300 -0.048 0.000 0.988 15 M CB 0.000 32.564 32.600 -0.060 0.000 1.302 16 D N 1.689 122.074 120.400 -0.025 0.000 2.228 16 D HA -0.095 4.545 4.640 -0.001 0.000 0.203 16 D C 0.527 176.830 176.300 0.004 0.000 0.988 16 D CA 1.561 55.556 54.000 -0.009 0.000 0.864 16 D CB 0.142 40.937 40.800 -0.008 0.000 0.928 16 D HN 0.596 nan 8.370 nan 0.000 0.469 17 R N -2.095 118.405 120.500 -0.000 0.000 2.747 17 R HA 0.508 4.848 4.340 -0.001 0.000 0.272 17 R C -0.958 175.340 176.300 -0.002 0.000 1.032 17 R CA -0.785 55.321 56.100 0.011 0.000 0.896 17 R CB 0.802 31.115 30.300 0.022 0.000 1.253 17 R HN -0.310 nan 8.270 nan 0.000 0.461 18 S N 0.824 116.527 115.700 0.004 0.000 2.562 18 S HA 0.228 4.697 4.470 -0.001 0.000 0.281 18 S C 0.225 174.821 174.600 -0.007 0.000 1.333 18 S CA -0.578 57.618 58.200 -0.007 0.000 1.052 18 S CB 0.254 63.453 63.200 -0.000 0.000 0.884 18 S HN 0.297 nan 8.310 nan 0.000 0.506 19 L N 3.603 124.814 121.223 -0.019 0.000 2.367 19 L HA 0.280 4.620 4.340 -0.001 0.000 0.275 19 L C 0.962 177.834 176.870 0.002 0.000 1.129 19 L CA -0.112 54.721 54.840 -0.012 0.000 0.839 19 L CB 0.243 42.282 42.059 -0.033 0.000 1.133 19 L HN 0.516 nan 8.230 nan 0.000 0.453 20 R N 3.536 124.046 120.500 0.017 0.000 2.543 20 R HA 0.240 4.580 4.340 -0.001 0.000 0.268 20 R C -1.624 174.697 176.300 0.033 0.000 1.067 20 R CA -1.701 54.413 56.100 0.025 0.000 1.142 20 R CB 0.218 30.538 30.300 0.033 0.000 1.110 20 R HN 0.336 nan 8.270 nan 0.000 0.549 21 P HA -0.223 nan 4.420 nan 0.000 0.215 21 P C 0.910 178.246 177.300 0.061 0.000 1.153 21 P CA 1.322 64.450 63.100 0.046 0.000 0.853 21 P CB 0.194 31.918 31.700 0.040 0.000 0.788 22 E N 0.641 120.877 120.200 0.059 0.000 2.338 22 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 22 E C 1.570 178.217 176.600 0.079 0.000 1.007 22 E CA 1.357 57.798 56.400 0.069 0.000 0.849 22 E CB -0.801 28.939 29.700 0.067 0.000 0.774 22 E HN 0.297 nan 8.360 nan 0.000 0.506 23 E N 0.085 120.328 120.200 0.071 0.000 2.122 23 E HA 0.019 4.368 4.350 -0.001 0.000 0.190 23 E C 2.047 178.698 176.600 0.086 0.000 0.977 23 E CA 0.922 57.366 56.400 0.072 0.000 0.820 23 E CB -0.106 29.624 29.700 0.050 0.000 0.770 23 E HN 0.337 nan 8.360 nan 0.000 0.462 24 I N 1.353 121.971 120.570 0.080 0.000 2.335 24 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 24 I C 2.443 178.686 176.117 0.210 0.000 1.129 24 I CA 1.066 62.434 61.300 0.114 0.000 1.402 24 I CB -0.020 38.030 38.000 0.084 0.000 1.069 24 I HN 0.084 nan 8.210 nan 0.000 0.424 25 E N 1.317 121.610 120.200 0.155 0.000 2.072 25 E HA -0.232 4.118 4.350 -0.001 0.000 0.190 25 E C 2.043 178.736 176.600 0.155 0.000 0.982 25 E CA 1.362 57.850 56.400 0.146 0.000 0.803 25 E CB -0.036 29.724 29.700 0.099 0.000 0.755 25 E HN 0.592 nan 8.360 nan 0.000 0.453 26 E N 0.365 120.652 120.200 0.146 0.000 2.150 26 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 26 E C 2.188 178.919 176.600 0.220 0.000 0.985 26 E CA 0.861 57.354 56.400 0.154 0.000 0.814 26 E CB -0.413 29.364 29.700 0.129 0.000 0.752 26 E HN 0.309 nan 8.360 nan 0.000 0.466 27 L N 0.640 122.022 121.223 0.266 0.000 2.083 27 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 27 L C 2.952 180.159 176.870 0.561 0.000 1.083 27 L CA 1.300 56.397 54.840 0.428 0.000 0.752 27 L CB -0.343 41.908 42.059 0.319 0.000 0.899 27 L HN 0.088 nan 8.230 nan 0.000 0.433 28 R N 0.131 120.912 120.500 0.468 0.000 2.096 28 R HA -0.155 4.185 4.340 -0.001 0.000 0.235 28 R C 2.191 178.547 176.300 0.094 0.000 1.127 28 R CA 1.339 57.564 56.100 0.209 0.000 0.968 28 R CB 0.007 30.343 30.300 0.061 0.000 0.861 28 R HN 0.449 nan 8.270 nan 0.000 0.440 29 E N -0.340 119.932 120.200 0.121 0.000 2.106 29 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 29 E C 1.929 178.582 176.600 0.088 0.000 0.984 29 E CA 0.998 57.442 56.400 0.074 0.000 0.806 29 E CB -0.101 29.647 29.700 0.080 0.000 0.750 29 E HN 0.398 nan 8.360 nan 0.000 0.458 30 A N 1.443 124.368 122.820 0.176 0.000 1.898 30 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 30 A C 1.981 179.589 177.584 0.040 0.000 1.181 30 A CA 0.891 53.062 52.037 0.222 0.000 0.620 30 A CB -0.796 18.476 19.000 0.452 0.000 0.819 30 A HN 0.323 nan 8.150 nan 0.000 0.442 31 F N 0.550 120.266 119.950 -0.389 0.000 2.134 31 F HA -0.195 4.331 4.527 -0.001 0.000 0.299 31 F C 2.539 178.171 175.800 -0.280 0.000 1.097 31 F CA 1.658 59.175 58.000 -0.804 0.000 1.264 31 F CB -0.041 38.564 39.000 -0.658 0.000 1.001 31 F HN 0.110 nan 8.300 nan 0.000 0.479 32 R N 0.090 120.430 120.500 -0.266 0.000 2.096 32 R HA -0.207 4.133 4.340 -0.001 0.000 0.235 32 R C 2.214 178.390 176.300 -0.208 0.000 1.127 32 R CA 1.753 57.684 56.100 -0.281 0.000 0.968 32 R CB -0.638 29.573 30.300 -0.148 0.000 0.861 32 R HN 0.465 nan 8.270 nan 0.000 0.440 33 E N 0.382 120.523 120.200 -0.098 0.000 2.072 33 E HA -0.187 4.163 4.350 -0.001 0.000 0.190 33 E C 1.738 178.312 176.600 -0.044 0.000 0.982 33 E CA 0.689 57.060 56.400 -0.049 0.000 0.803 33 E CB -0.112 29.602 29.700 0.022 0.000 0.755 33 E HN 0.197 nan 8.360 nan 0.000 0.453 34 F N 2.147 121.987 119.950 -0.183 0.000 2.043 34 F HA -0.287 4.240 4.527 -0.001 0.000 0.297 34 F C 1.954 177.600 175.800 -0.256 0.000 1.118 34 F CA 2.548 60.447 58.000 -0.168 0.000 1.202 34 F CB -0.484 38.420 39.000 -0.161 0.000 0.965 34 F HN 0.096 nan 8.300 nan 0.000 0.482 35 D N -0.152 120.034 120.400 -0.357 0.000 2.144 35 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 35 D C 2.323 178.421 176.300 -0.337 0.000 0.978 35 D CA 1.995 55.734 54.000 -0.436 0.000 0.833 35 D CB -0.179 40.299 40.800 -0.537 0.000 0.961 35 D HN 0.314 nan 8.370 nan 0.000 0.470 36 K N 0.356 120.594 120.400 -0.271 0.000 2.152 36 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 36 K C 1.506 177.979 176.600 -0.211 0.000 1.048 36 K CA 1.976 58.143 56.287 -0.200 0.000 0.933 36 K CB -0.629 31.782 32.500 -0.148 0.000 0.721 36 K HN 0.322 nan 8.250 nan 0.000 0.447 37 D N -1.246 118.992 120.400 -0.270 0.000 2.407 37 D HA 0.099 4.738 4.640 -0.001 0.000 0.208 37 D C 0.123 176.172 176.300 -0.419 0.000 1.083 37 D CA 0.030 53.858 54.000 -0.287 0.000 0.844 37 D CB 0.470 41.134 40.800 -0.227 0.000 0.967 37 D HN 0.394 nan 8.370 nan 0.000 0.506 38 K N 2.393 122.476 120.400 -0.528 0.000 2.250 38 K HA 0.073 4.393 4.320 -0.001 0.000 0.285 38 K C -1.025 175.369 176.600 -0.345 0.000 1.097 38 K CA -0.347 55.605 56.287 -0.560 0.000 0.913 38 K CB 0.329 32.343 32.500 -0.810 0.000 1.179 38 K HN -0.142 nan 8.250 nan 0.000 0.462 39 D N 4.354 124.569 120.400 -0.309 0.000 2.505 39 D HA 0.177 4.817 4.640 -0.001 0.000 0.242 39 D C 1.097 177.360 176.300 -0.062 0.000 1.136 39 D CA -0.333 53.573 54.000 -0.156 0.000 0.954 39 D CB 0.922 41.648 40.800 -0.123 0.000 1.002 39 D HN 0.799 nan 8.370 nan 0.000 0.512 40 G N 1.569 110.343 108.800 -0.043 0.000 2.623 40 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.241 40 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.241 40 G C 0.138 175.057 174.900 0.032 0.000 1.114 40 G CA 1.206 46.308 45.100 0.002 0.000 0.682 40 G HN 0.658 nan 8.290 nan 0.000 0.524 41 Y N -0.535 119.708 120.300 -0.095 0.000 2.524 41 Y HA 0.798 5.347 4.550 -0.001 0.000 0.347 41 Y C -0.908 174.923 175.900 -0.115 0.000 1.005 41 Y CA -2.077 55.972 58.100 -0.084 0.000 1.025 41 Y CB 1.340 39.766 38.460 -0.056 0.000 1.275 41 Y HN 0.453 nan 8.280 nan 0.000 0.460 42 I N 4.336 124.750 120.570 -0.260 0.000 2.433 42 I HA 0.387 4.557 4.170 -0.001 0.000 0.292 42 I C -0.748 175.333 176.117 -0.059 0.000 1.001 42 I CA -0.630 60.438 61.300 -0.388 0.000 1.119 42 I CB 1.062 38.910 38.000 -0.253 0.000 1.289 42 I HN 0.879 nan 8.210 nan 0.000 0.438 43 N N 4.815 123.437 118.700 -0.130 0.000 2.453 43 N HA 0.044 4.783 4.740 -0.001 0.000 0.253 43 N C 0.721 176.279 175.510 0.080 0.000 1.252 43 N CA -0.007 53.098 53.050 0.092 0.000 0.917 43 N CB 1.079 39.571 38.487 0.008 0.000 1.117 43 N HN 0.809 nan 8.380 nan 0.000 0.442 44 C N 1.992 121.353 119.300 0.102 0.000 2.462 44 C HA -0.044 4.416 4.460 -0.001 0.000 0.278 44 C C 2.681 177.717 174.990 0.076 0.000 1.253 44 C CA 0.664 59.736 59.018 0.090 0.000 1.713 44 C CB -0.882 26.906 27.740 0.081 0.000 2.049 44 C HN 0.858 nan 8.230 nan 0.000 0.477 45 R N 1.002 121.538 120.500 0.060 0.000 2.134 45 R HA -0.210 4.129 4.340 -0.001 0.000 0.248 45 R C 1.661 177.990 176.300 0.049 0.000 1.143 45 R CA 2.540 58.669 56.100 0.049 0.000 0.957 45 R CB -0.530 29.793 30.300 0.037 0.000 0.867 45 R HN 0.504 nan 8.270 nan 0.000 0.441 46 D N 0.270 120.689 120.400 0.032 0.000 2.117 46 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 46 D C 1.843 178.191 176.300 0.081 0.000 0.987 46 D CA 1.002 55.014 54.000 0.021 0.000 0.829 46 D CB -0.266 40.501 40.800 -0.054 0.000 0.961 46 D HN 0.199 nan 8.370 nan 0.000 0.460 47 L N 0.866 122.155 121.223 0.111 0.000 2.083 47 L HA 0.016 4.355 4.340 -0.001 0.000 0.209 47 L C 2.161 179.143 176.870 0.186 0.000 1.083 47 L CA 1.885 56.844 54.840 0.199 0.000 0.752 47 L CB -0.936 41.240 42.059 0.196 0.000 0.899 47 L HN 0.042 nan 8.230 nan 0.000 0.433 48 G N -0.624 108.258 108.800 0.136 0.000 2.459 48 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.217 48 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.217 48 G C 1.416 176.393 174.900 0.128 0.000 1.183 48 G CA 0.821 45.996 45.100 0.126 0.000 0.776 48 G HN 0.461 nan 8.290 nan 0.000 0.552 49 N N -0.009 118.756 118.700 0.108 0.000 2.309 49 N HA -0.081 4.659 4.740 -0.001 0.000 0.182 49 N C 2.054 177.643 175.510 0.132 0.000 1.018 49 N CA 0.913 54.023 53.050 0.100 0.000 0.876 49 N CB -0.447 38.081 38.487 0.068 0.000 0.972 49 N HN 0.307 nan 8.380 nan 0.000 0.434 50 C N 0.649 120.056 119.300 0.179 0.000 2.457 50 C HA 0.080 4.539 4.460 -0.001 0.000 0.278 50 C C 2.682 177.828 174.990 0.260 0.000 1.309 50 C CA 0.288 59.450 59.018 0.240 0.000 1.735 50 C CB -0.816 27.139 27.740 0.359 0.000 1.992 50 C HN 0.453 nan 8.230 nan 0.000 0.493 51 M N 0.332 120.075 119.600 0.239 0.000 2.175 51 M HA -0.108 4.372 4.480 -0.001 0.000 0.264 51 M C 2.342 178.776 176.300 0.223 0.000 1.063 51 M CA 1.547 56.984 55.300 0.229 0.000 1.119 51 M CB -0.506 32.244 32.600 0.251 0.000 1.377 51 M HN 0.340 nan 8.290 nan 0.000 0.415 52 R N -0.360 120.243 120.500 0.172 0.000 2.115 52 R HA -0.048 4.292 4.340 -0.001 0.000 0.230 52 R C 2.089 178.464 176.300 0.126 0.000 1.111 52 R CA 1.435 57.612 56.100 0.128 0.000 0.976 52 R CB -0.705 29.646 30.300 0.086 0.000 0.870 52 R HN 0.312 nan 8.270 nan 0.000 0.445 53 T N 1.753 116.389 114.554 0.137 0.000 2.849 53 T HA -0.125 4.224 4.350 -0.001 0.000 0.270 53 T C 1.527 176.309 174.700 0.137 0.000 1.066 53 T CA 1.489 63.664 62.100 0.125 0.000 1.130 53 T CB -0.057 68.888 68.868 0.129 0.000 0.864 53 T HN 0.372 nan 8.240 nan 0.000 0.481 54 M N -0.827 118.871 119.600 0.164 0.000 2.404 54 M HA 0.582 5.061 4.480 -0.001 0.000 0.271 54 M C 1.221 177.611 176.300 0.149 0.000 1.128 54 M CA -0.009 55.385 55.300 0.158 0.000 0.982 54 M CB 0.544 33.249 32.600 0.175 0.000 1.445 54 M HN 0.067 nan 8.290 nan 0.000 0.495 55 G N 0.751 109.639 108.800 0.146 0.000 2.134 55 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.209 55 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.209 55 G C -0.585 174.406 174.900 0.151 0.000 0.993 55 G CA -0.287 44.889 45.100 0.127 0.000 0.669 55 G HN 0.645 nan 8.290 nan 0.000 0.519 56 Y N 0.426 120.749 120.300 0.039 0.000 2.341 56 Y HA 0.733 5.282 4.550 -0.001 0.000 0.337 56 Y C 0.490 176.405 175.900 0.026 0.000 1.014 56 Y CA -1.199 56.916 58.100 0.025 0.000 1.111 56 Y CB 1.110 39.579 38.460 0.015 0.000 1.194 56 Y HN 0.080 nan 8.280 nan 0.000 0.462 57 M N 9.630 128.837 119.600 -0.654 0.000 2.152 57 M HA 0.294 4.774 4.480 -0.001 0.000 0.354 57 M C -2.397 173.583 176.300 -0.534 0.000 1.173 57 M CA -1.779 53.269 55.300 -0.420 0.000 1.110 57 M CB 0.612 33.037 32.600 -0.292 0.000 1.366 57 M HN 0.413 nan 8.290 nan 0.000 0.415 58 P HA 0.285 nan 4.420 nan 0.000 0.279 58 P C -0.577 176.723 177.300 0.000 0.000 1.252 58 P CA -0.376 62.734 63.100 0.018 0.000 0.811 58 P CB 0.920 32.752 31.700 0.220 0.000 1.035 59 T N -2.644 111.934 114.554 0.041 0.000 2.918 59 T HA 0.171 4.521 4.350 -0.001 0.000 0.283 59 T C 1.198 175.925 174.700 0.044 0.000 1.001 59 T CA -0.298 61.817 62.100 0.026 0.000 1.041 59 T CB 1.182 70.065 68.868 0.026 0.000 1.028 59 T HN 0.377 nan 8.240 nan 0.000 0.511 60 E N 0.782 121.002 120.200 0.033 0.000 2.118 60 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 60 E C 1.866 178.492 176.600 0.042 0.000 0.992 60 E CA 1.410 57.833 56.400 0.038 0.000 0.804 60 E CB -0.433 29.284 29.700 0.029 0.000 0.741 60 E HN 0.704 nan 8.360 nan 0.000 0.458 61 M N 0.574 120.196 119.600 0.037 0.000 2.117 61 M HA -0.097 4.382 4.480 -0.001 0.000 0.262 61 M C 1.989 178.316 176.300 0.044 0.000 1.065 61 M CA 1.778 57.099 55.300 0.036 0.000 1.114 61 M CB -0.257 32.360 32.600 0.028 0.000 1.361 61 M HN 0.198 nan 8.290 nan 0.000 0.408 62 E N -0.555 119.679 120.200 0.057 0.000 2.058 62 E HA -0.233 4.116 4.350 -0.001 0.000 0.194 62 E C 1.770 178.412 176.600 0.071 0.000 0.997 62 E CA 1.444 57.886 56.400 0.070 0.000 0.801 62 E CB -0.120 29.648 29.700 0.114 0.000 0.746 62 E HN 0.292 nan 8.360 nan 0.000 0.450 63 L N 0.704 121.974 121.223 0.079 0.000 1.989 63 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 63 L C 2.283 179.198 176.870 0.075 0.000 1.071 63 L CA 1.534 56.425 54.840 0.084 0.000 0.749 63 L CB -0.885 41.224 42.059 0.083 0.000 0.890 63 L HN 0.266 nan 8.230 nan 0.000 0.431 64 I N -0.664 119.942 120.570 0.061 0.000 2.151 64 I HA -0.353 3.816 4.170 -0.001 0.000 0.243 64 I C 2.411 178.558 176.117 0.050 0.000 1.080 64 I CA 1.371 62.703 61.300 0.053 0.000 1.339 64 I CB -0.309 37.715 38.000 0.040 0.000 1.039 64 I HN 0.364 nan 8.210 nan 0.000 0.409 65 E N 0.662 120.888 120.200 0.045 0.000 2.031 65 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 65 E C 2.335 178.960 176.600 0.041 0.000 0.994 65 E CA 1.247 57.669 56.400 0.037 0.000 0.800 65 E CB -0.150 29.567 29.700 0.028 0.000 0.752 65 E HN 0.433 nan 8.360 nan 0.000 0.447 66 L N 0.928 122.180 121.223 0.047 0.000 2.046 66 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 66 L C 2.760 179.683 176.870 0.088 0.000 1.077 66 L CA 1.359 56.230 54.840 0.052 0.000 0.747 66 L CB -0.564 41.523 42.059 0.047 0.000 0.896 66 L HN 0.223 nan 8.230 nan 0.000 0.432 67 S N -1.101 114.661 115.700 0.103 0.000 2.382 67 S HA -0.205 4.265 4.470 -0.001 0.000 0.228 67 S C 1.952 176.616 174.600 0.107 0.000 1.027 67 S CA 0.708 58.985 58.200 0.128 0.000 0.991 67 S CB -0.277 63.001 63.200 0.131 0.000 0.823 67 S HN 0.371 nan 8.310 nan 0.000 0.469 68 Q N 1.223 121.069 119.800 0.076 0.000 2.050 68 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 68 Q C 2.391 178.426 176.000 0.059 0.000 0.980 68 Q CA 1.899 57.736 55.803 0.058 0.000 0.840 68 Q CB -0.733 28.029 28.738 0.040 0.000 0.898 68 Q HN 0.807 nan 8.270 nan 0.000 0.424 69 Q N 0.258 120.092 119.800 0.057 0.000 2.045 69 Q HA -0.157 4.182 4.340 -0.001 0.000 0.206 69 Q C 2.152 178.198 176.000 0.076 0.000 0.991 69 Q CA 1.488 57.322 55.803 0.053 0.000 0.851 69 Q CB -0.150 28.612 28.738 0.039 0.000 0.911 69 Q HN 0.348 nan 8.270 nan 0.000 0.418 70 I N 0.310 120.946 120.570 0.110 0.000 2.142 70 I HA -0.318 3.852 4.170 -0.001 0.000 0.240 70 I C 1.803 177.995 176.117 0.126 0.000 1.078 70 I CA 1.689 63.085 61.300 0.161 0.000 1.343 70 I CB -0.318 37.845 38.000 0.272 0.000 1.046 70 I HN 0.330 nan 8.210 nan 0.000 0.405 71 N N 0.354 119.123 118.700 0.114 0.000 2.171 71 N HA -0.187 4.553 4.740 -0.001 0.000 0.184 71 N C 1.772 177.306 175.510 0.041 0.000 1.021 71 N CA 1.610 54.711 53.050 0.085 0.000 0.854 71 N CB -0.131 38.426 38.487 0.117 0.000 0.994 71 N HN 0.345 nan 8.380 nan 0.000 0.426 72 M N 0.369 119.994 119.600 0.041 0.000 2.369 72 M HA 0.253 4.733 4.480 -0.001 0.000 0.254 72 M C 1.262 177.582 176.300 0.032 0.000 1.136 72 M CA 1.358 56.674 55.300 0.027 0.000 1.190 72 M CB -0.466 32.148 32.600 0.023 0.000 1.289 72 M HN -0.198 nan 8.290 nan 0.000 0.468 73 N N 1.263 119.986 118.700 0.038 0.000 2.000 73 N HA -0.091 4.649 4.740 -0.001 0.000 0.198 73 N C 1.580 177.124 175.510 0.057 0.000 1.057 73 N CA 2.305 55.381 53.050 0.042 0.000 0.858 73 N CB -0.688 37.822 38.487 0.039 0.000 1.057 73 N HN 0.372 nan 8.380 nan 0.000 0.423 74 L N -0.630 120.633 121.223 0.067 0.000 2.610 74 L HA 0.131 4.470 4.340 -0.001 0.000 0.232 74 L C 1.534 178.456 176.870 0.086 0.000 1.149 74 L CA 0.452 55.350 54.840 0.096 0.000 0.872 74 L CB -0.636 41.492 42.059 0.114 0.000 0.992 74 L HN 0.494 nan 8.230 nan 0.000 0.447 75 G N 0.029 108.840 108.800 0.018 0.000 2.347 75 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.247 75 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.247 75 G C 0.948 175.673 174.900 -0.291 0.000 1.037 75 G CA 0.099 45.136 45.100 -0.105 0.000 0.622 75 G HN 0.734 nan 8.290 nan 0.000 0.521 76 G N -1.455 107.215 108.800 -0.217 0.000 2.183 76 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.168 76 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.168 76 G C -0.141 174.686 174.900 -0.121 0.000 1.008 76 G CA 0.509 45.516 45.100 -0.156 0.000 0.677 76 G HN 1.306 nan 8.290 nan 0.000 0.498 77 H N 0.414 119.577 119.070 0.154 0.000 2.724 77 H HA 0.574 5.129 4.556 -0.001 0.000 0.278 77 H C -0.550 174.899 175.328 0.201 0.000 1.159 77 H CA -0.377 55.765 56.048 0.157 0.000 1.254 77 H CB 1.044 30.872 29.762 0.111 0.000 1.412 77 H HN 0.147 nan 8.280 nan 0.000 0.488 78 V N 4.468 124.619 119.914 0.394 0.000 2.482 78 V HA 0.122 4.242 4.120 -0.001 0.000 0.295 78 V C -0.152 176.235 176.094 0.488 0.000 1.026 78 V CA -0.955 61.591 62.300 0.410 0.000 0.856 78 V CB 1.793 33.930 31.823 0.524 0.000 1.001 78 V HN 0.684 nan 8.190 nan 0.000 0.424 79 D N 2.709 123.297 120.400 0.313 0.000 2.385 79 D HA 0.313 4.952 4.640 -0.001 0.000 0.254 79 D C 0.965 177.199 176.300 -0.111 0.000 1.053 79 D CA -0.915 53.242 54.000 0.262 0.000 0.992 79 D CB 0.888 41.795 40.800 0.178 0.000 1.145 79 D HN 0.187 nan 8.370 nan 0.000 0.523 80 F N 0.847 120.372 119.950 -0.708 0.000 2.063 80 F HA -0.241 4.286 4.527 -0.001 0.000 0.298 80 F C 1.266 176.823 175.800 -0.403 0.000 1.105 80 F CA 2.120 59.505 58.000 -1.025 0.000 1.215 80 F CB -0.742 37.867 39.000 -0.651 0.000 0.972 80 F HN 0.438 nan 8.300 nan 0.000 0.483 81 D N -0.202 120.068 120.400 -0.217 0.000 2.116 81 D HA -0.225 4.415 4.640 -0.001 0.000 0.193 81 D C 1.890 178.082 176.300 -0.180 0.000 0.998 81 D CA 1.733 55.602 54.000 -0.218 0.000 0.836 81 D CB -0.445 40.294 40.800 -0.101 0.000 0.951 81 D HN 0.299 nan 8.370 nan 0.000 0.449 82 D N -0.284 120.061 120.400 -0.092 0.000 2.117 82 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 82 D C 1.772 178.021 176.300 -0.084 0.000 0.987 82 D CA 0.585 54.555 54.000 -0.050 0.000 0.829 82 D CB -0.427 40.398 40.800 0.041 0.000 0.961 82 D HN 0.210 nan 8.370 nan 0.000 0.460 83 F N 1.476 121.261 119.950 -0.275 0.000 2.134 83 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 83 F C 2.223 177.836 175.800 -0.311 0.000 1.097 83 F CA 0.925 58.739 58.000 -0.311 0.000 1.264 83 F CB -0.158 38.620 39.000 -0.370 0.000 1.001 83 F HN -0.237 nan 8.300 nan 0.000 0.479 84 V N 0.682 120.409 119.914 -0.313 0.000 2.343 84 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 84 V C 2.759 178.662 176.094 -0.319 0.000 1.051 84 V CA 2.366 64.440 62.300 -0.376 0.000 1.036 84 V CB -1.538 30.008 31.823 -0.461 0.000 0.654 84 V HN 0.540 nan 8.190 nan 0.000 0.451 85 E N -0.230 119.815 120.200 -0.259 0.000 2.085 85 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 85 E C 2.039 178.508 176.600 -0.218 0.000 0.994 85 E CA 1.872 58.153 56.400 -0.199 0.000 0.801 85 E CB -0.547 29.068 29.700 -0.143 0.000 0.743 85 E HN 0.631 nan 8.360 nan 0.000 0.453 86 L N -1.165 119.892 121.223 -0.276 0.000 2.162 86 L HA -0.001 4.338 4.340 -0.001 0.000 0.205 86 L C 2.666 179.309 176.870 -0.377 0.000 1.086 86 L CA 0.963 55.629 54.840 -0.290 0.000 0.778 86 L CB -0.033 41.852 42.059 -0.290 0.000 0.928 86 L HN 0.299 nan 8.230 nan 0.000 0.446 87 M N -1.289 117.993 119.600 -0.531 0.000 2.534 87 M HA 0.159 4.639 4.480 -0.001 0.000 0.263 87 M C 2.295 178.366 176.300 -0.382 0.000 1.152 87 M CA 0.875 55.843 55.300 -0.553 0.000 1.145 87 M CB -1.418 30.654 32.600 -0.880 0.000 1.333 87 M HN 0.170 nan 8.290 nan 0.000 0.477 88 G N 2.674 111.286 108.800 -0.313 0.000 2.599 88 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.219 88 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.219 88 G C -0.977 173.810 174.900 -0.188 0.000 1.193 88 G CA 0.927 45.901 45.100 -0.211 0.000 0.778 88 G HN 0.310 nan 8.290 nan 0.000 0.589 89 P HA -0.088 nan 4.420 nan 0.000 0.216 89 P C 1.872 179.041 177.300 -0.218 0.000 1.150 89 P CA 1.482 64.481 63.100 -0.169 0.000 0.843 89 P CB 0.026 31.632 31.700 -0.158 0.000 0.787 90 K N -0.424 119.755 120.400 -0.369 0.000 2.025 90 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 90 K C 2.189 178.559 176.600 -0.383 0.000 1.049 90 K CA 0.910 56.798 56.287 -0.665 0.000 0.933 90 K CB -1.462 30.291 32.500 -1.246 0.000 0.714 90 K HN 0.227 nan 8.250 nan 0.000 0.438 91 L N 1.235 122.318 121.223 -0.234 0.000 2.013 91 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 91 L C 2.307 179.178 176.870 0.001 0.000 1.073 91 L CA 1.270 56.077 54.840 -0.055 0.000 0.753 91 L CB -0.205 41.828 42.059 -0.043 0.000 0.890 91 L HN 0.097 nan 8.230 nan 0.000 0.432 92 L N -0.676 120.525 121.223 -0.036 0.000 2.217 92 L HA -0.105 4.235 4.340 -0.001 0.000 0.211 92 L C 2.521 179.403 176.870 0.019 0.000 1.107 92 L CA 0.791 55.627 54.840 -0.006 0.000 0.783 92 L CB -0.599 41.444 42.059 -0.026 0.000 0.919 92 L HN 0.296 nan 8.230 nan 0.000 0.442 93 A N -0.555 122.283 122.820 0.031 0.000 2.239 93 A HA -0.040 4.280 4.320 -0.001 0.000 0.209 93 A C 0.707 178.378 177.584 0.145 0.000 1.171 93 A CA 0.088 52.176 52.037 0.086 0.000 0.768 93 A CB -0.522 18.549 19.000 0.118 0.000 0.790 93 A HN 0.360 nan 8.150 nan 0.000 0.478 94 E N 1.505 121.797 120.200 0.153 0.000 2.415 94 E HA 0.240 4.589 4.350 -0.001 0.000 0.263 94 E C 0.440 177.065 176.600 0.042 0.000 0.995 94 E CA 0.413 56.891 56.400 0.130 0.000 0.915 94 E CB 0.520 30.301 29.700 0.134 0.000 0.951 94 E HN 0.536 nan 8.360 nan 0.000 0.449 95 T N -0.675 113.884 114.554 0.007 0.000 2.923 95 T HA 0.477 4.827 4.350 -0.001 0.000 0.281 95 T C 1.205 175.881 174.700 -0.039 0.000 0.995 95 T CA -0.388 61.694 62.100 -0.031 0.000 0.985 95 T CB 1.524 70.367 68.868 -0.042 0.000 1.114 95 T HN 0.401 nan 8.240 nan 0.000 0.548 96 A N 1.094 123.873 122.820 -0.068 0.000 1.908 96 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 96 A C 1.871 179.437 177.584 -0.030 0.000 1.181 96 A CA 2.080 54.078 52.037 -0.064 0.000 0.627 96 A CB -1.330 17.603 19.000 -0.111 0.000 0.818 96 A HN 0.982 nan 8.150 nan 0.000 0.445 97 D N -0.529 119.849 120.400 -0.037 0.000 2.310 97 D HA -0.136 4.504 4.640 -0.001 0.000 0.212 97 D C 1.572 177.858 176.300 -0.024 0.000 0.965 97 D CA 1.273 55.257 54.000 -0.027 0.000 0.879 97 D CB -0.522 40.257 40.800 -0.035 0.000 0.921 97 D HN 0.561 nan 8.370 nan 0.000 0.510 98 M N -0.563 119.022 119.600 -0.026 0.000 2.466 98 M HA 0.218 4.697 4.480 -0.001 0.000 0.265 98 M C 1.974 178.283 176.300 0.014 0.000 1.122 98 M CA 0.418 55.705 55.300 -0.021 0.000 1.157 98 M CB 0.281 32.855 32.600 -0.042 0.000 1.352 98 M HN -0.058 nan 8.290 nan 0.000 0.464 99 I N 0.248 120.834 120.570 0.027 0.000 2.333 99 I HA 0.063 4.232 4.170 -0.001 0.000 0.246 99 I C 1.154 177.307 176.117 0.061 0.000 1.106 99 I CA 0.700 62.031 61.300 0.052 0.000 1.411 99 I CB -0.467 37.567 38.000 0.057 0.000 1.082 99 I HN 0.433 nan 8.210 nan 0.000 0.420 100 G N 0.026 108.860 108.800 0.056 0.000 2.746 100 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.685 100 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.685 100 G C 0.234 175.197 174.900 0.104 0.000 1.350 100 G CA -0.427 44.713 45.100 0.066 0.000 0.837 100 G HN -0.073 nan 8.290 nan 0.000 0.564 101 V N 1.106 121.084 119.914 0.106 0.000 2.307 101 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 101 V C 2.965 179.147 176.094 0.146 0.000 1.045 101 V CA 2.902 65.296 62.300 0.156 0.000 1.024 101 V CB -0.752 31.130 31.823 0.099 0.000 0.651 101 V HN 0.891 nan 8.190 nan 0.000 0.449 102 K N 0.128 120.580 120.400 0.086 0.000 2.015 102 K HA -0.299 4.020 4.320 -0.001 0.000 0.216 102 K C 2.289 178.956 176.600 0.110 0.000 1.052 102 K CA 2.399 58.728 56.287 0.070 0.000 0.937 102 K CB -0.235 32.297 32.500 0.053 0.000 0.719 102 K HN 0.521 nan 8.250 nan 0.000 0.446 103 E N 0.182 120.456 120.200 0.123 0.000 2.106 103 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 103 E C 2.121 178.844 176.600 0.205 0.000 0.984 103 E CA 0.881 57.366 56.400 0.141 0.000 0.806 103 E CB 0.020 29.791 29.700 0.119 0.000 0.750 103 E HN 0.294 nan 8.360 nan 0.000 0.458 104 L N 0.266 121.637 121.223 0.247 0.000 2.046 104 L HA -0.192 4.147 4.340 -0.001 0.000 0.208 104 L C 2.697 179.871 176.870 0.507 0.000 1.077 104 L CA 1.157 56.221 54.840 0.374 0.000 0.747 104 L CB -0.274 41.991 42.059 0.344 0.000 0.896 104 L HN 0.040 nan 8.230 nan 0.000 0.432 105 R N 0.250 121.001 120.500 0.418 0.000 2.115 105 R HA -0.142 4.198 4.340 -0.001 0.000 0.230 105 R C 1.769 178.207 176.300 0.230 0.000 1.111 105 R CA 1.380 57.656 56.100 0.292 0.000 0.976 105 R CB -0.418 29.868 30.300 -0.024 0.000 0.870 105 R HN 0.239 nan 8.270 nan 0.000 0.445 106 D N 0.032 120.546 120.400 0.190 0.000 2.097 106 D HA -0.103 4.537 4.640 -0.001 0.000 0.195 106 D C 1.656 178.066 176.300 0.184 0.000 0.989 106 D CA 1.846 55.939 54.000 0.156 0.000 0.827 106 D CB -0.338 40.540 40.800 0.130 0.000 0.966 106 D HN 0.360 nan 8.370 nan 0.000 0.456 107 A N 0.112 123.078 122.820 0.243 0.000 1.898 107 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 107 A C 2.149 179.838 177.584 0.174 0.000 1.181 107 A CA 0.962 53.176 52.037 0.295 0.000 0.620 107 A CB -1.040 18.216 19.000 0.428 0.000 0.819 107 A HN 0.277 nan 8.150 nan 0.000 0.442 108 F N 0.739 120.541 119.950 -0.246 0.000 2.126 108 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 108 F C 2.349 178.030 175.800 -0.197 0.000 1.096 108 F CA 2.103 59.686 58.000 -0.695 0.000 1.255 108 F CB -0.147 38.524 39.000 -0.547 0.000 0.997 108 F HN 0.239 nan 8.300 nan 0.000 0.479 109 R N 0.325 120.884 120.500 0.099 0.000 2.115 109 R HA -0.168 4.171 4.340 -0.001 0.000 0.230 109 R C 1.935 178.229 176.300 -0.010 0.000 1.111 109 R CA 1.890 58.022 56.100 0.053 0.000 0.976 109 R CB -0.305 30.056 30.300 0.102 0.000 0.870 109 R HN 0.332 nan 8.270 nan 0.000 0.445 110 E N -0.631 119.599 120.200 0.050 0.000 2.208 110 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 110 E C 1.450 178.054 176.600 0.006 0.000 0.988 110 E CA 1.148 57.575 56.400 0.045 0.000 0.828 110 E CB -0.026 29.729 29.700 0.093 0.000 0.763 110 E HN 0.361 nan 8.360 nan 0.000 0.478 111 F N 0.639 120.435 119.950 -0.257 0.000 2.163 111 F HA -0.086 4.441 4.527 -0.001 0.000 0.297 111 F C 1.266 176.863 175.800 -0.339 0.000 1.094 111 F CA 0.369 58.190 58.000 -0.298 0.000 1.290 111 F CB 0.260 39.008 39.000 -0.419 0.000 1.017 111 F HN -0.097 nan 8.300 nan 0.000 0.483 112 D N 0.264 120.494 120.400 -0.283 0.000 2.483 112 D HA 0.046 4.686 4.640 -0.001 0.000 0.220 112 D C 0.972 177.197 176.300 -0.126 0.000 1.173 112 D CA 0.166 54.001 54.000 -0.275 0.000 0.964 112 D CB 0.430 40.971 40.800 -0.431 0.000 1.046 112 D HN 0.148 nan 8.370 nan 0.000 0.517 113 T N 0.305 114.804 114.554 -0.091 0.000 2.942 113 T HA -0.150 4.200 4.350 -0.001 0.000 0.265 113 T C 1.445 176.122 174.700 -0.038 0.000 1.062 113 T CA 0.400 62.464 62.100 -0.060 0.000 1.139 113 T CB -0.197 68.634 68.868 -0.062 0.000 0.883 113 T HN 0.371 nan 8.240 nan 0.000 0.468 114 N N 1.895 120.574 118.700 -0.034 0.000 2.383 114 N HA 0.143 4.883 4.740 -0.001 0.000 0.192 114 N C 1.448 176.954 175.510 -0.006 0.000 1.141 114 N CA 0.479 53.518 53.050 -0.017 0.000 0.851 114 N CB -0.847 37.632 38.487 -0.013 0.000 0.976 114 N HN 0.544 nan 8.380 nan 0.000 0.465 115 G N 1.781 110.576 108.800 -0.008 0.000 2.321 115 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.287 115 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.287 115 G C 0.405 175.326 174.900 0.034 0.000 1.018 115 G CA 0.811 45.920 45.100 0.015 0.000 0.855 115 G HN 0.685 nan 8.290 nan 0.000 0.507 116 D N -1.185 119.235 120.400 0.034 0.000 2.347 116 D HA 0.312 4.951 4.640 -0.001 0.000 0.213 116 D C 1.817 178.166 176.300 0.082 0.000 0.985 116 D CA 0.780 54.807 54.000 0.046 0.000 0.879 116 D CB -0.514 40.306 40.800 0.034 0.000 0.919 116 D HN 1.526 nan 8.370 nan 0.000 0.526 117 G N -0.443 108.441 108.800 0.140 0.000 2.144 117 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 117 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 117 G C -0.140 174.967 174.900 0.346 0.000 0.988 117 G CA 0.036 45.284 45.100 0.247 0.000 0.659 117 G HN 0.494 nan 8.290 nan 0.000 0.522 118 E N -0.991 119.357 120.200 0.246 0.000 2.366 118 E HA 0.610 4.960 4.350 -0.001 0.000 0.278 118 E C -0.437 176.194 176.600 0.050 0.000 0.923 118 E CA -0.892 55.648 56.400 0.232 0.000 0.761 118 E CB 1.882 31.673 29.700 0.153 0.000 1.231 118 E HN 0.216 nan 8.360 nan 0.000 0.443 119 I N 2.656 123.246 120.570 0.033 0.000 2.315 119 I HA 0.244 4.413 4.170 -0.001 0.000 0.291 119 I C 0.339 176.479 176.117 0.038 0.000 1.006 119 I CA -0.356 60.922 61.300 -0.036 0.000 1.265 119 I CB 1.143 39.115 38.000 -0.046 0.000 1.387 119 I HN 0.430 nan 8.210 nan 0.000 0.475 120 S N 2.699 118.412 115.700 0.022 0.000 2.738 120 S HA 0.320 4.789 4.470 -0.001 0.000 0.284 120 S C 1.186 175.809 174.600 0.037 0.000 1.146 120 S CA -0.292 57.927 58.200 0.031 0.000 0.997 120 S CB 1.372 64.582 63.200 0.016 0.000 1.081 120 S HN 0.678 nan 8.310 nan 0.000 0.553 121 T N 1.023 115.598 114.554 0.036 0.000 2.746 121 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 121 T C 1.985 176.699 174.700 0.023 0.000 1.039 121 T CA 1.675 63.798 62.100 0.039 0.000 1.142 121 T CB -1.137 67.754 68.868 0.040 0.000 0.866 121 T HN 0.662 nan 8.240 nan 0.000 0.444 122 S N 2.125 117.831 115.700 0.009 0.000 2.383 122 S HA -0.100 4.369 4.470 -0.001 0.000 0.227 122 S C 2.019 176.605 174.600 -0.024 0.000 1.026 122 S CA 0.974 59.169 58.200 -0.008 0.000 0.981 122 S CB -0.368 62.825 63.200 -0.012 0.000 0.818 122 S HN 0.614 nan 8.310 nan 0.000 0.472 123 E N 0.939 121.126 120.200 -0.021 0.000 2.072 123 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 123 E C 2.055 178.629 176.600 -0.042 0.000 0.985 123 E CA 0.817 57.191 56.400 -0.044 0.000 0.801 123 E CB -0.273 29.404 29.700 -0.038 0.000 0.750 123 E HN 0.270 nan 8.360 nan 0.000 0.452 124 L N 1.159 122.398 121.223 0.027 0.000 2.046 124 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 124 L C 2.655 179.521 176.870 -0.007 0.000 1.077 124 L CA 2.368 57.254 54.840 0.076 0.000 0.747 124 L CB -0.532 41.599 42.059 0.120 0.000 0.896 124 L HN 0.012 nan 8.230 nan 0.000 0.432 125 R N -0.518 119.972 120.500 -0.017 0.000 2.070 125 R HA -0.186 4.154 4.340 -0.001 0.000 0.233 125 R C 2.162 178.410 176.300 -0.086 0.000 1.137 125 R CA 1.717 57.795 56.100 -0.037 0.000 0.945 125 R CB -1.557 28.733 30.300 -0.017 0.000 0.845 125 R HN 0.476 nan 8.270 nan 0.000 0.430 126 E N 0.278 120.418 120.200 -0.099 0.000 2.070 126 E HA -0.076 4.274 4.350 -0.001 0.000 0.197 126 E C 2.314 178.793 176.600 -0.202 0.000 1.004 126 E CA 1.896 58.219 56.400 -0.128 0.000 0.805 126 E CB -0.602 29.028 29.700 -0.117 0.000 0.744 126 E HN 0.604 nan 8.360 nan 0.000 0.451 127 A N -0.154 122.479 122.820 -0.311 0.000 1.933 127 A HA -0.177 4.142 4.320 -0.001 0.000 0.218 127 A C 2.075 179.433 177.584 -0.376 0.000 1.175 127 A CA 1.817 53.518 52.037 -0.560 0.000 0.628 127 A CB -0.416 17.827 19.000 -1.261 0.000 0.814 127 A HN 0.210 nan 8.150 nan 0.000 0.444 128 M N -0.367 119.106 119.600 -0.212 0.000 2.099 128 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 128 M C 2.713 178.916 176.300 -0.162 0.000 1.067 128 M CA 1.916 57.141 55.300 -0.124 0.000 1.124 128 M CB -1.732 30.826 32.600 -0.070 0.000 1.353 128 M HN 0.574 nan 8.290 nan 0.000 0.410 129 R N 0.194 120.591 120.500 -0.171 0.000 2.091 129 R HA 0.043 4.383 4.340 -0.001 0.000 0.238 129 R C 2.331 178.551 176.300 -0.132 0.000 1.136 129 R CA 2.141 58.139 56.100 -0.171 0.000 0.959 129 R CB -1.956 28.268 30.300 -0.126 0.000 0.856 129 R HN 0.551 nan 8.270 nan 0.000 0.437 130 A N 0.862 123.601 122.820 -0.135 0.000 1.865 130 A HA -0.016 4.304 4.320 -0.001 0.000 0.217 130 A C 2.531 180.068 177.584 -0.079 0.000 1.191 130 A CA 1.611 53.583 52.037 -0.109 0.000 0.623 130 A CB -0.362 18.553 19.000 -0.142 0.000 0.826 130 A HN 0.475 nan 8.150 nan 0.000 0.444 131 L N -1.089 120.082 121.223 -0.087 0.000 2.072 131 L HA -0.039 4.300 4.340 -0.001 0.000 0.205 131 L C 2.071 178.930 176.870 -0.018 0.000 1.079 131 L CA 0.791 55.611 54.840 -0.033 0.000 0.752 131 L CB -0.314 41.745 42.059 -0.002 0.000 0.906 131 L HN 0.320 nan 8.230 nan 0.000 0.436 132 L N -0.604 120.586 121.223 -0.054 0.000 2.592 132 L HA 0.206 4.546 4.340 -0.001 0.000 0.227 132 L C 1.516 178.428 176.870 0.070 0.000 1.127 132 L CA 0.436 55.266 54.840 -0.017 0.000 0.884 132 L CB -0.363 41.605 42.059 -0.151 0.000 1.065 132 L HN 0.442 nan 8.230 nan 0.000 0.457 133 G N 0.685 109.492 108.800 0.012 0.000 2.175 133 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.265 133 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.265 133 G C 0.239 175.212 174.900 0.122 0.000 0.979 133 G CA 0.793 45.929 45.100 0.060 0.000 0.663 133 G HN 0.641 nan 8.290 nan 0.000 0.533 134 H N -3.664 115.397 119.070 -0.016 0.000 3.017 134 H HA 0.794 5.349 4.556 -0.001 0.000 0.346 134 H C -0.046 175.275 175.328 -0.012 0.000 1.286 134 H CA -0.009 56.032 56.048 -0.013 0.000 1.120 134 H CB 0.447 30.203 29.762 -0.010 0.000 1.860 134 H HN 0.932 nan 8.280 nan 0.000 0.542 135 Q N 0.828 120.639 119.800 0.018 0.000 2.395 135 Q HA 0.503 4.843 4.340 -0.001 0.000 0.271 135 Q C -0.377 175.575 176.000 -0.079 0.000 1.026 135 Q CA 0.033 55.814 55.803 -0.037 0.000 0.900 135 Q CB 0.347 29.102 28.738 0.029 0.000 1.266 135 Q HN 0.501 nan 8.270 nan 0.000 0.430 136 V N 1.657 121.519 119.914 -0.087 0.000 2.513 136 V HA 0.694 4.813 4.120 -0.001 0.000 0.299 136 V C 1.092 177.190 176.094 0.007 0.000 1.035 136 V CA -0.444 61.824 62.300 -0.053 0.000 0.889 136 V CB 1.583 33.356 31.823 -0.083 0.000 0.988 136 V HN 1.182 nan 8.190 nan 0.000 0.440 137 G N 1.942 110.755 108.800 0.021 0.000 2.630 137 G HA2 0.047 4.006 3.960 -0.001 0.000 0.236 137 G HA3 0.047 4.006 3.960 -0.001 0.000 0.236 137 G C 0.915 175.827 174.900 0.020 0.000 1.248 137 G CA 0.316 45.428 45.100 0.021 0.000 0.844 137 G HN 1.039 nan 8.290 nan 0.000 0.588 138 H N 0.557 119.630 119.070 0.006 0.000 2.502 138 H HA -0.021 4.535 4.556 -0.000 0.000 0.283 138 H C 2.375 177.708 175.328 0.008 0.000 1.015 138 H CA 1.290 57.340 56.048 0.005 0.000 1.298 138 H CB -0.007 29.757 29.762 0.003 0.000 1.411 138 H HN 0.540 nan 8.280 nan 0.000 0.556 139 R N 1.681 121.810 120.500 -0.618 0.000 2.148 139 R HA -0.065 4.274 4.340 -0.001 0.000 0.223 139 R C 1.740 177.944 176.300 -0.159 0.000 1.088 139 R CA 1.296 57.145 56.100 -0.417 0.000 0.985 139 R CB -0.775 29.303 30.300 -0.371 0.000 0.880 139 R HN 0.499 nan 8.270 nan 0.000 0.451 140 D N 0.705 121.042 120.400 -0.105 0.000 2.123 140 D HA -0.059 4.580 4.640 -0.001 0.000 0.200 140 D C 1.905 178.194 176.300 -0.017 0.000 0.976 140 D CA 0.957 54.932 54.000 -0.043 0.000 0.831 140 D CB 0.017 40.805 40.800 -0.020 0.000 0.974 140 D HN 0.279 nan 8.370 nan 0.000 0.469 141 I N 1.584 122.151 120.570 -0.005 0.000 2.286 141 I HA -0.210 3.959 4.170 -0.001 0.000 0.248 141 I C 2.717 178.851 176.117 0.028 0.000 1.115 141 I CA 1.287 62.602 61.300 0.024 0.000 1.392 141 I CB -1.361 36.665 38.000 0.044 0.000 1.065 141 I HN 0.081 nan 8.210 nan 0.000 0.418 142 E N 0.951 121.161 120.200 0.018 0.000 2.046 142 E HA -0.184 4.165 4.350 -0.001 0.000 0.190 142 E C 2.247 178.854 176.600 0.012 0.000 0.982 142 E CA 1.454 57.869 56.400 0.024 0.000 0.800 142 E CB -1.076 28.641 29.700 0.028 0.000 0.756 142 E HN 0.618 nan 8.360 nan 0.000 0.449 143 E N 0.587 120.784 120.200 -0.005 0.000 2.118 143 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 143 E C 2.103 178.707 176.600 0.007 0.000 0.992 143 E CA 1.418 57.816 56.400 -0.003 0.000 0.804 143 E CB -0.731 28.961 29.700 -0.013 0.000 0.741 143 E HN 0.688 nan 8.360 nan 0.000 0.458 144 I N -0.050 120.528 120.570 0.013 0.000 2.163 144 I HA -0.191 3.979 4.170 -0.001 0.000 0.240 144 I C 2.509 178.645 176.117 0.032 0.000 1.081 144 I CA 0.914 62.228 61.300 0.024 0.000 1.353 144 I CB -0.196 37.825 38.000 0.036 0.000 1.054 144 I HN 0.224 nan 8.210 nan 0.000 0.407 145 I N 0.695 121.288 120.570 0.039 0.000 2.163 145 I HA -0.303 3.867 4.170 -0.001 0.000 0.243 145 I C 2.666 178.804 176.117 0.034 0.000 1.085 145 I CA 1.586 62.913 61.300 0.044 0.000 1.347 145 I CB -1.259 36.770 38.000 0.047 0.000 1.044 145 I HN 0.270 nan 8.210 nan 0.000 0.408 146 R N 0.481 120.996 120.500 0.026 0.000 2.096 146 R HA -0.214 4.126 4.340 -0.001 0.000 0.240 146 R C 1.834 178.143 176.300 0.015 0.000 1.139 146 R CA 1.929 58.041 56.100 0.019 0.000 0.952 146 R CB -0.205 30.103 30.300 0.013 0.000 0.854 146 R HN 0.374 nan 8.270 nan 0.000 0.436 147 D N -0.706 119.701 120.400 0.012 0.000 2.219 147 D HA -0.083 4.557 4.640 -0.001 0.000 0.205 147 D C 1.587 177.889 176.300 0.004 0.000 0.970 147 D CA 0.820 54.823 54.000 0.005 0.000 0.851 147 D CB 0.240 41.040 40.800 0.001 0.000 0.943 147 D HN 0.077 nan 8.370 nan 0.000 0.488 148 V N 0.032 119.953 119.914 0.012 0.000 3.523 148 V HA -0.007 4.113 4.120 -0.001 0.000 0.255 148 V C 0.151 176.259 176.094 0.023 0.000 1.226 148 V CA 0.097 62.404 62.300 0.013 0.000 1.092 148 V CB 0.534 32.372 31.823 0.025 0.000 0.817 148 V HN -0.022 nan 8.190 nan 0.000 0.458 149 D N 0.241 120.659 120.400 0.030 0.000 2.479 149 D HA 0.219 4.859 4.640 -0.001 0.000 0.218 149 D C 1.095 177.411 176.300 0.026 0.000 1.131 149 D CA 0.045 54.067 54.000 0.036 0.000 0.916 149 D CB 0.533 41.358 40.800 0.042 0.000 1.022 149 D HN 0.156 nan 8.370 nan 0.000 0.515 150 L N 2.640 123.876 121.223 0.022 0.000 2.093 150 L HA -0.107 4.233 4.340 -0.001 0.000 0.208 150 L C 2.034 178.915 176.870 0.018 0.000 1.085 150 L CA 0.759 55.608 54.840 0.015 0.000 0.755 150 L CB -0.416 41.649 42.059 0.010 0.000 0.904 150 L HN 0.423 nan 8.230 nan 0.000 0.435 151 N N 0.149 118.863 118.700 0.024 0.000 2.398 151 N HA -0.003 4.736 4.740 -0.001 0.000 0.188 151 N C 1.336 176.860 175.510 0.024 0.000 1.122 151 N CA 0.815 53.879 53.050 0.023 0.000 0.866 151 N CB 0.138 38.640 38.487 0.026 0.000 0.970 151 N HN 0.256 nan 8.380 nan 0.000 0.462 152 G N 1.979 110.794 108.800 0.025 0.000 2.180 152 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.263 152 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.263 152 G C 0.415 175.331 174.900 0.027 0.000 0.989 152 G CA 0.710 45.824 45.100 0.024 0.000 0.692 152 G HN 0.665 nan 8.290 nan 0.000 0.526 153 D N 0.013 120.432 120.400 0.031 0.000 2.352 153 D HA 0.304 4.943 4.640 -0.001 0.000 0.232 153 D C 1.821 178.143 176.300 0.037 0.000 1.055 153 D CA 0.615 54.634 54.000 0.033 0.000 0.891 153 D CB -0.835 39.987 40.800 0.037 0.000 0.897 153 D HN 1.547 nan 8.370 nan 0.000 0.529 154 G N -0.862 107.960 108.800 0.038 0.000 2.166 154 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.260 154 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.260 154 G C 0.474 175.403 174.900 0.049 0.000 0.986 154 G CA 0.765 45.889 45.100 0.040 0.000 0.683 154 G HN 0.875 nan 8.290 nan 0.000 0.527 155 R N -1.503 119.031 120.500 0.058 0.000 2.836 155 R HA 0.905 5.245 4.340 -0.001 0.000 0.269 155 R C -0.607 175.750 176.300 0.094 0.000 1.010 155 R CA 0.046 56.190 56.100 0.073 0.000 0.930 155 R CB 1.504 31.847 30.300 0.071 0.000 1.218 155 R HN 1.066 nan 8.270 nan 0.000 0.473 156 V N 3.014 123.004 119.914 0.126 0.000 2.334 156 V HA 0.332 4.451 4.120 -0.001 0.000 0.281 156 V C -0.785 175.475 176.094 0.276 0.000 1.016 156 V CA -0.859 61.545 62.300 0.173 0.000 0.832 156 V CB 0.819 32.751 31.823 0.182 0.000 0.999 156 V HN 1.048 nan 8.190 nan 0.000 0.439 157 D N 2.748 123.287 120.400 0.231 0.000 2.432 157 D HA 0.193 4.833 4.640 -0.001 0.000 0.258 157 D C 1.009 177.403 176.300 0.157 0.000 1.146 157 D CA -0.791 53.347 54.000 0.231 0.000 1.015 157 D CB 0.758 41.630 40.800 0.120 0.000 1.107 157 D HN 0.235 nan 8.370 nan 0.000 0.529 158 F N -0.036 119.703 119.950 -0.351 0.000 2.087 158 F HA -0.242 4.285 4.527 -0.000 0.000 0.299 158 F C 2.090 177.824 175.800 -0.110 0.000 1.100 158 F CA 2.199 59.858 58.000 -0.569 0.000 1.226 158 F CB -0.086 38.507 39.000 -0.678 0.000 0.983 158 F HN 0.572 nan 8.300 nan 0.000 0.479 159 E N -0.167 120.005 120.200 -0.047 0.000 2.153 159 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 159 E C 1.996 178.538 176.600 -0.098 0.000 0.988 159 E CA 1.572 57.923 56.400 -0.081 0.000 0.811 159 E CB -0.130 29.580 29.700 0.017 0.000 0.746 159 E HN 0.634 nan 8.360 nan 0.000 0.466 160 E N -0.621 119.566 120.200 -0.022 0.000 2.170 160 E HA -0.106 4.244 4.350 -0.001 0.000 0.191 160 E C 1.702 178.296 176.600 -0.011 0.000 0.981 160 E CA 0.526 56.926 56.400 -0.000 0.000 0.830 160 E CB -0.112 29.621 29.700 0.055 0.000 0.775 160 E HN 0.245 nan 8.360 nan 0.000 0.470 161 F N 1.079 120.939 119.950 -0.150 0.000 2.146 161 F HA -0.175 4.352 4.527 0.000 0.000 0.298 161 F C 1.970 177.597 175.800 -0.290 0.000 1.096 161 F CA 0.912 58.804 58.000 -0.180 0.000 1.275 161 F CB -0.173 38.808 39.000 -0.032 0.000 1.008 161 F HN -0.217 nan 8.300 nan 0.000 0.480 162 V N 2.559 122.218 119.914 -0.425 0.000 2.287 162 V HA -0.364 3.756 4.120 -0.001 0.000 0.248 162 V C 2.641 178.538 176.094 -0.328 0.000 1.053 162 V CA 2.477 64.498 62.300 -0.465 0.000 1.027 162 V CB -1.096 30.443 31.823 -0.474 0.000 0.646 162 V HN 0.485 nan 8.190 nan 0.000 0.447 163 R N 0.235 120.597 120.500 -0.231 0.000 2.120 163 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 163 R C 2.193 178.388 176.300 -0.175 0.000 1.123 163 R CA 2.009 58.013 56.100 -0.161 0.000 0.975 163 R CB -0.583 29.656 30.300 -0.101 0.000 0.866 163 R HN 0.422 nan 8.270 nan 0.000 0.446 164 M N 0.159 119.622 119.600 -0.230 0.000 2.267 164 M HA -0.074 4.406 4.480 -0.001 0.000 0.263 164 M C 1.132 177.279 176.300 -0.255 0.000 1.063 164 M CA 1.599 56.758 55.300 -0.235 0.000 1.090 164 M CB 0.167 32.582 32.600 -0.308 0.000 1.392 164 M HN 0.235 nan 8.290 nan 0.000 0.422 165 M N -0.645 118.765 119.600 -0.318 0.000 2.560 165 M HA 0.143 4.623 4.480 -0.001 0.000 0.297 165 M C -0.582 175.620 176.300 -0.162 0.000 1.201 165 M CA -0.140 55.011 55.300 -0.249 0.000 0.973 165 M CB 0.687 33.095 32.600 -0.319 0.000 1.401 165 M HN -0.128 nan 8.290 nan 0.000 0.497 166 S N -0.449 115.167 115.700 -0.139 0.000 2.600 166 S HA 0.642 5.111 4.470 -0.001 0.000 0.300 166 S C -0.047 174.509 174.600 -0.074 0.000 1.087 166 S CA -1.043 57.099 58.200 -0.097 0.000 0.965 166 S CB 1.883 65.026 63.200 -0.096 0.000 1.089 166 S HN 0.300 nan 8.310 nan 0.000 0.496 167 R N 0.000 120.467 120.500 -0.055 0.000 2.786 167 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 167 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 167 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535