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 3fs4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VQWSAEEKQL ISGLWGKVNV ADCGAEALAR LLIVYPWTQR FFASFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFTK EFTPECQAAW QKLVRVVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.920 176.094 -0.290 0.000 1.182 1 V CA 0.000 62.136 62.300 -0.272 0.000 1.235 1 V CB 0.000 31.597 31.823 -0.377 0.000 1.184 2 Q N 1.726 121.304 119.800 -0.371 0.000 2.290 2 Q HA 0.521 4.840 4.340 -0.034 0.000 0.259 2 Q C -1.843 173.917 176.000 -0.400 0.000 0.941 2 Q CA -0.462 55.185 55.803 -0.261 0.000 0.912 2 Q CB 1.510 30.147 28.738 -0.169 0.000 1.244 2 Q HN 0.673 nan 8.270 nan 0.000 0.441 3 W N 2.727 123.994 121.300 -0.056 0.000 2.361 3 W HA 0.332 4.972 4.660 -0.033 0.000 0.314 3 W C 0.165 176.652 176.519 -0.053 0.000 1.041 3 W CA -0.704 56.603 57.345 -0.064 0.000 1.241 3 W CB 1.569 30.983 29.460 -0.076 0.000 1.279 3 W HN 0.559 nan 8.180 nan 0.000 0.436 4 S N 1.645 117.439 115.700 0.157 0.000 2.603 4 S HA 0.470 4.919 4.470 -0.034 0.000 0.268 4 S C 1.283 175.939 174.600 0.094 0.000 1.317 4 S CA -0.055 58.197 58.200 0.088 0.000 1.012 4 S CB 1.589 64.815 63.200 0.044 0.000 0.926 4 S HN 0.696 nan 8.310 nan 0.000 0.539 5 A N 2.107 124.960 122.820 0.055 0.000 1.927 5 A HA -0.211 4.089 4.320 -0.034 0.000 0.220 5 A C 2.295 179.898 177.584 0.031 0.000 1.185 5 A CA 1.906 53.964 52.037 0.036 0.000 0.639 5 A CB -1.112 17.902 19.000 0.023 0.000 0.820 5 A HN 1.015 nan 8.150 nan 0.000 0.451 6 E N 0.195 120.416 120.200 0.034 0.000 2.072 6 E HA -0.240 4.089 4.350 -0.034 0.000 0.191 6 E C 1.674 178.296 176.600 0.036 0.000 0.985 6 E CA 1.479 57.896 56.400 0.029 0.000 0.801 6 E CB -0.607 29.107 29.700 0.023 0.000 0.750 6 E HN 0.768 nan 8.360 nan 0.000 0.452 7 E N 1.328 121.568 120.200 0.066 0.000 2.031 7 E HA -0.139 4.191 4.350 -0.034 0.000 0.193 7 E C 2.223 178.829 176.600 0.009 0.000 0.994 7 E CA 1.351 57.808 56.400 0.094 0.000 0.800 7 E CB -0.003 29.854 29.700 0.261 0.000 0.752 7 E HN 0.236 nan 8.360 nan 0.000 0.447 8 K N 0.627 121.025 120.400 -0.002 0.000 2.063 8 K HA -0.235 4.065 4.320 -0.034 0.000 0.208 8 K C 2.384 178.934 176.600 -0.083 0.000 1.048 8 K CA 1.500 57.718 56.287 -0.115 0.000 0.928 8 K CB -0.188 32.264 32.500 -0.080 0.000 0.713 8 K HN 0.211 nan 8.250 nan 0.000 0.442 9 Q N 1.324 121.110 119.800 -0.023 0.000 2.079 9 Q HA -0.153 4.166 4.340 -0.034 0.000 0.200 9 Q C 2.076 178.092 176.000 0.028 0.000 0.974 9 Q CA 1.234 57.039 55.803 0.004 0.000 0.840 9 Q CB -0.124 28.623 28.738 0.015 0.000 0.898 9 Q HN 0.326 nan 8.270 nan 0.000 0.430 10 L N 0.402 121.642 121.223 0.030 0.000 2.141 10 L HA -0.132 4.188 4.340 -0.034 0.000 0.209 10 L C 2.481 179.452 176.870 0.169 0.000 1.094 10 L CA 0.719 55.610 54.840 0.085 0.000 0.763 10 L CB -0.201 41.903 42.059 0.075 0.000 0.908 10 L HN 0.252 nan 8.230 nan 0.000 0.437 11 I N -0.771 119.788 120.570 -0.018 0.000 2.162 11 I HA -0.257 3.893 4.170 -0.034 0.000 0.238 11 I C 2.776 178.982 176.117 0.149 0.000 1.076 11 I CA 1.507 62.717 61.300 -0.150 0.000 1.353 11 I CB -0.371 37.246 38.000 -0.637 0.000 1.063 11 I HN 0.300 nan 8.210 nan 0.000 0.408 12 S N 1.051 116.780 115.700 0.048 0.000 2.382 12 S HA -0.100 4.350 4.470 -0.034 0.000 0.228 12 S C 2.175 176.896 174.600 0.201 0.000 1.027 12 S CA 1.009 59.292 58.200 0.138 0.000 0.991 12 S CB -1.352 61.874 63.200 0.043 0.000 0.823 12 S HN 0.481 nan 8.310 nan 0.000 0.469 13 G N 2.107 110.993 108.800 0.144 0.000 2.514 13 G HA2 -0.177 3.762 3.960 -0.034 0.000 0.217 13 G HA3 -0.177 3.762 3.960 -0.034 0.000 0.217 13 G C 1.383 176.348 174.900 0.107 0.000 1.198 13 G CA 1.133 46.300 45.100 0.111 0.000 0.780 13 G HN 0.469 nan 8.290 nan 0.000 0.565 14 L N -0.373 120.933 121.223 0.138 0.000 2.083 14 L HA 0.044 4.364 4.340 -0.034 0.000 0.209 14 L C 2.471 179.367 176.870 0.044 0.000 1.083 14 L CA 1.513 56.299 54.840 -0.090 0.000 0.752 14 L CB -0.387 41.544 42.059 -0.214 0.000 0.899 14 L HN 0.541 nan 8.230 nan 0.000 0.433 15 W N 0.230 121.648 121.300 0.196 0.000 2.342 15 W HA -0.184 4.452 4.660 -0.040 0.000 0.297 15 W C 1.863 178.460 176.519 0.130 0.000 1.213 15 W CA 1.376 58.851 57.345 0.218 0.000 1.251 15 W CB -0.418 29.209 29.460 0.278 0.000 1.136 15 W HN 0.339 nan 8.180 nan 0.000 0.526 16 G N 0.701 109.537 108.800 0.059 0.000 2.470 16 G HA2 -0.292 3.647 3.960 -0.034 0.000 0.220 16 G HA3 -0.292 3.647 3.960 -0.034 0.000 0.220 16 G C 1.450 176.296 174.900 -0.090 0.000 1.121 16 G CA 0.894 45.973 45.100 -0.034 0.000 0.766 16 G HN 0.208 nan 8.290 nan 0.000 0.553 17 K N -0.733 119.650 120.400 -0.029 0.000 2.353 17 K HA 0.288 4.587 4.320 -0.034 0.000 0.195 17 K C 0.402 177.072 176.600 0.116 0.000 1.031 17 K CA -0.253 56.094 56.287 0.100 0.000 1.079 17 K CB 0.751 33.438 32.500 0.312 0.000 0.857 17 K HN 0.093 nan 8.250 nan 0.000 0.535 18 V N 2.280 122.148 119.914 -0.076 0.000 2.508 18 V HA 0.008 4.108 4.120 -0.034 0.000 0.281 18 V C -0.035 175.889 176.094 -0.284 0.000 1.041 18 V CA -0.348 61.854 62.300 -0.163 0.000 1.016 18 V CB 0.875 32.455 31.823 -0.405 0.000 0.984 18 V HN 0.231 nan 8.190 nan 0.000 0.478 19 N N 4.216 122.795 118.700 -0.201 0.000 2.508 19 N HA 0.132 4.851 4.740 -0.034 0.000 0.253 19 N C 0.913 176.317 175.510 -0.177 0.000 1.145 19 N CA -0.246 52.705 53.050 -0.166 0.000 0.973 19 N CB 0.922 39.352 38.487 -0.094 0.000 1.305 19 N HN 0.481 nan 8.380 nan 0.000 0.506 20 V N 2.853 122.653 119.914 -0.189 0.000 2.287 20 V HA -0.316 3.784 4.120 -0.034 0.000 0.248 20 V C 2.242 178.310 176.094 -0.043 0.000 1.053 20 V CA 2.263 64.501 62.300 -0.104 0.000 1.027 20 V CB -0.960 30.845 31.823 -0.029 0.000 0.646 20 V HN 0.778 nan 8.190 nan 0.000 0.447 21 A N -0.061 122.733 122.820 -0.043 0.000 1.858 21 A HA -0.240 4.060 4.320 -0.034 0.000 0.216 21 A C 2.049 179.612 177.584 -0.036 0.000 1.190 21 A CA 2.089 54.110 52.037 -0.027 0.000 0.617 21 A CB -0.607 18.378 19.000 -0.025 0.000 0.827 21 A HN 0.557 nan 8.150 nan 0.000 0.443 22 D N -0.721 119.652 120.400 -0.046 0.000 2.162 22 D HA -0.066 4.553 4.640 -0.034 0.000 0.203 22 D C 2.082 178.345 176.300 -0.062 0.000 0.967 22 D CA 1.208 55.191 54.000 -0.028 0.000 0.840 22 D CB -0.536 40.273 40.800 0.014 0.000 0.972 22 D HN 0.419 nan 8.370 nan 0.000 0.482 23 C N 1.016 120.219 119.300 -0.161 0.000 2.446 23 C HA -0.010 4.430 4.460 -0.034 0.000 0.277 23 C C 2.799 177.694 174.990 -0.158 0.000 1.275 23 C CA 0.938 59.771 59.018 -0.308 0.000 1.727 23 C CB -1.130 26.351 27.740 -0.433 0.000 2.010 23 C HN 0.432 nan 8.230 nan 0.000 0.486 24 G N 0.686 109.438 108.800 -0.080 0.000 2.480 24 G HA2 -0.129 3.810 3.960 -0.034 0.000 0.216 24 G HA3 -0.129 3.810 3.960 -0.034 0.000 0.216 24 G C 1.914 176.804 174.900 -0.016 0.000 1.200 24 G CA 1.291 46.381 45.100 -0.017 0.000 0.782 24 G HN 0.614 nan 8.290 nan 0.000 0.554 25 A N 0.538 123.346 122.820 -0.021 0.000 1.873 25 A HA -0.110 4.190 4.320 -0.034 0.000 0.218 25 A C 2.175 179.747 177.584 -0.019 0.000 1.193 25 A CA 2.145 54.174 52.037 -0.014 0.000 0.629 25 A CB -0.606 18.384 19.000 -0.016 0.000 0.826 25 A HN 0.467 nan 8.150 nan 0.000 0.447 26 E N -0.636 119.545 120.200 -0.031 0.000 2.058 26 E HA -0.189 4.141 4.350 -0.034 0.000 0.194 26 E C 2.368 178.945 176.600 -0.038 0.000 0.997 26 E CA 1.093 57.474 56.400 -0.032 0.000 0.801 26 E CB -0.258 29.423 29.700 -0.032 0.000 0.746 26 E HN 0.610 nan 8.360 nan 0.000 0.450 27 A N 1.015 123.806 122.820 -0.048 0.000 1.858 27 A HA -0.186 4.114 4.320 -0.034 0.000 0.216 27 A C 2.138 179.726 177.584 0.008 0.000 1.190 27 A CA 1.178 53.198 52.037 -0.029 0.000 0.617 27 A CB -0.742 18.233 19.000 -0.043 0.000 0.827 27 A HN 0.266 nan 8.150 nan 0.000 0.443 28 L N -0.124 121.110 121.223 0.018 0.000 2.013 28 L HA -0.161 4.158 4.340 -0.034 0.000 0.212 28 L C 2.715 179.572 176.870 -0.021 0.000 1.073 28 L CA 2.397 57.247 54.840 0.016 0.000 0.753 28 L CB -0.829 41.244 42.059 0.023 0.000 0.890 28 L HN 0.379 nan 8.230 nan 0.000 0.432 29 A N -0.841 121.966 122.820 -0.021 0.000 1.898 29 A HA -0.204 4.096 4.320 -0.034 0.000 0.216 29 A C 2.420 179.980 177.584 -0.040 0.000 1.181 29 A CA 1.626 53.646 52.037 -0.028 0.000 0.620 29 A CB -0.532 18.455 19.000 -0.021 0.000 0.819 29 A HN 0.474 nan 8.150 nan 0.000 0.442 30 R N -1.117 119.358 120.500 -0.041 0.000 2.105 30 R HA -0.136 4.183 4.340 -0.034 0.000 0.239 30 R C 2.104 178.356 176.300 -0.080 0.000 1.135 30 R CA 1.455 57.517 56.100 -0.064 0.000 0.967 30 R CB -0.526 29.742 30.300 -0.053 0.000 0.861 30 R HN 0.536 nan 8.270 nan 0.000 0.442 31 L N 0.891 122.102 121.223 -0.020 0.000 2.017 31 L HA -0.165 4.155 4.340 -0.034 0.000 0.208 31 L C 1.890 178.737 176.870 -0.038 0.000 1.073 31 L CA 1.706 56.566 54.840 0.032 0.000 0.745 31 L CB -0.204 41.923 42.059 0.114 0.000 0.894 31 L HN 0.140 nan 8.230 nan 0.000 0.432 32 L N -1.172 120.027 121.223 -0.041 0.000 2.156 32 L HA -0.157 4.163 4.340 -0.034 0.000 0.208 32 L C 2.369 179.189 176.870 -0.084 0.000 1.095 32 L CA 1.067 55.882 54.840 -0.041 0.000 0.770 32 L CB -0.368 41.677 42.059 -0.024 0.000 0.914 32 L HN 0.306 nan 8.230 nan 0.000 0.439 33 I N -1.200 119.308 120.570 -0.103 0.000 2.235 33 I HA -0.172 3.978 4.170 -0.034 0.000 0.241 33 I C 2.358 178.359 176.117 -0.193 0.000 1.085 33 I CA 0.685 61.917 61.300 -0.113 0.000 1.378 33 I CB -0.183 37.763 38.000 -0.090 0.000 1.076 33 I HN -0.082 nan 8.210 nan 0.000 0.415 34 V N -0.299 119.427 119.914 -0.313 0.000 2.427 34 V HA -0.217 3.882 4.120 -0.034 0.000 0.248 34 V C 0.216 175.836 176.094 -0.789 0.000 1.051 34 V CA 1.457 63.413 62.300 -0.574 0.000 1.048 34 V CB -0.695 30.675 31.823 -0.756 0.000 0.666 34 V HN 0.317 nan 8.190 nan 0.000 0.456 35 Y N -0.712 119.374 120.300 -0.357 0.000 2.863 35 Y HA 0.408 4.937 4.550 -0.036 0.000 0.348 35 Y C -1.944 173.441 175.900 -0.858 0.000 1.028 35 Y CA -3.208 54.346 58.100 -0.909 0.000 1.213 35 Y CB 0.539 38.287 38.460 -1.186 0.000 1.120 35 Y HN 0.166 nan 8.280 nan 0.000 0.598 36 P HA -0.167 nan 4.420 nan 0.000 0.218 36 P C 1.433 178.758 177.300 0.043 0.000 1.149 36 P CA 1.570 64.636 63.100 -0.057 0.000 0.817 36 P CB -0.031 31.709 31.700 0.067 0.000 0.785 37 W N 0.566 121.949 121.300 0.138 0.000 2.341 37 W HA -0.204 4.441 4.660 -0.025 0.000 0.283 37 W C 1.557 178.156 176.519 0.133 0.000 1.215 37 W CA 1.815 59.221 57.345 0.101 0.000 1.211 37 W CB -2.648 26.863 29.460 0.085 0.000 1.131 37 W HN -0.033 nan 8.180 nan 0.000 0.552 38 T N -1.700 112.813 114.554 -0.068 0.000 3.007 38 T HA -0.145 4.184 4.350 -0.034 0.000 0.270 38 T C 1.558 176.481 174.700 0.371 0.000 1.107 38 T CA 1.467 63.725 62.100 0.263 0.000 1.118 38 T CB -0.530 68.459 68.868 0.202 0.000 0.889 38 T HN 0.481 nan 8.240 nan 0.000 0.506 39 Q N 0.476 120.402 119.800 0.209 0.000 2.226 39 Q HA -0.008 4.312 4.340 -0.034 0.000 0.204 39 Q C 2.472 178.555 176.000 0.138 0.000 0.975 39 Q CA 0.961 56.894 55.803 0.216 0.000 0.866 39 Q CB -0.239 28.569 28.738 0.118 0.000 0.915 39 Q HN 0.544 nan 8.270 nan 0.000 0.440 40 R N -0.104 120.401 120.500 0.008 0.000 2.127 40 R HA -0.153 4.166 4.340 -0.034 0.000 0.238 40 R C 1.141 177.238 176.300 -0.339 0.000 1.134 40 R CA 1.199 57.188 56.100 -0.186 0.000 0.975 40 R CB -0.030 30.079 30.300 -0.318 0.000 0.865 40 R HN 0.217 nan 8.270 nan 0.000 0.447 41 F N -1.219 118.605 119.950 -0.209 0.000 2.748 41 F HA 0.039 4.544 4.527 -0.038 0.000 0.299 41 F C 0.560 175.853 175.800 -0.845 0.000 1.154 41 F CA 0.505 58.162 58.000 -0.571 0.000 1.446 41 F CB 0.314 38.809 39.000 -0.842 0.000 1.112 41 F HN -0.054 nan 8.300 nan 0.000 0.584 42 F N -1.343 118.533 119.950 -0.124 0.000 2.805 42 F HA 0.441 4.963 4.527 -0.007 0.000 0.317 42 F C 1.664 177.325 175.800 -0.232 0.000 1.146 42 F CA -0.438 57.307 58.000 -0.425 0.000 1.265 42 F CB -0.757 37.883 39.000 -0.601 0.000 0.992 42 F HN -0.081 nan 8.300 nan 0.000 0.511 43 A N 0.338 123.151 122.820 -0.011 0.000 1.948 43 A HA -0.255 4.045 4.320 -0.034 0.000 0.220 43 A C 2.469 180.109 177.584 0.093 0.000 1.177 43 A CA 2.308 54.368 52.037 0.038 0.000 0.636 43 A CB -0.974 18.025 19.000 -0.002 0.000 0.815 43 A HN 0.427 nan 8.150 nan 0.000 0.449 44 S N -1.080 114.676 115.700 0.094 0.000 2.420 44 S HA -0.149 4.300 4.470 -0.034 0.000 0.237 44 S C 1.433 176.260 174.600 0.378 0.000 1.023 44 S CA 1.422 59.739 58.200 0.194 0.000 0.991 44 S CB -0.685 62.626 63.200 0.185 0.000 0.792 44 S HN 0.353 nan 8.310 nan 0.000 0.488 45 F N 2.789 122.801 119.950 0.104 0.000 2.748 45 F HA 0.378 4.914 4.527 0.014 0.000 0.299 45 F C 2.062 177.898 175.800 0.060 0.000 1.154 45 F CA -0.426 57.626 58.000 0.085 0.000 1.446 45 F CB -0.942 38.119 39.000 0.103 0.000 1.112 45 F HN 0.542 nan 8.300 nan 0.000 0.584 46 G N 0.491 109.435 108.800 0.241 0.000 2.496 46 G HA2 -0.305 3.634 3.960 -0.034 0.000 0.243 46 G HA3 -0.305 3.634 3.960 -0.034 0.000 0.243 46 G C -0.077 174.897 174.900 0.123 0.000 1.176 46 G CA -0.247 44.938 45.100 0.141 0.000 0.940 46 G HN 0.287 nan 8.290 nan 0.000 0.573 47 N N 1.702 120.456 118.700 0.090 0.000 2.406 47 N HA 0.348 5.068 4.740 -0.034 0.000 0.274 47 N C 0.892 176.449 175.510 0.078 0.000 1.249 47 N CA 0.170 53.262 53.050 0.070 0.000 0.951 47 N CB -0.234 38.282 38.487 0.047 0.000 1.241 47 N HN 0.523 nan 8.380 nan 0.000 0.485 48 L N 2.236 123.507 121.223 0.080 0.000 3.017 48 L HA 0.136 4.455 4.340 -0.034 0.000 0.255 48 L C 1.564 178.464 176.870 0.049 0.000 1.247 48 L CA -0.158 54.726 54.840 0.073 0.000 1.038 48 L CB -0.086 42.029 42.059 0.094 0.000 1.380 48 L HN 0.490 nan 8.230 nan 0.000 0.548 49 S N -1.556 114.169 115.700 0.041 0.000 2.489 49 S HA 0.030 4.479 4.470 -0.034 0.000 0.228 49 S C 0.851 175.465 174.600 0.023 0.000 0.995 49 S CA 0.263 58.482 58.200 0.032 0.000 0.934 49 S CB 0.030 63.247 63.200 0.029 0.000 0.771 49 S HN 0.439 nan 8.310 nan 0.000 0.522 50 S N -0.497 115.215 115.700 0.019 0.000 2.579 50 S HA 0.609 5.058 4.470 -0.034 0.000 0.272 50 S C -2.836 171.766 174.600 0.004 0.000 1.141 50 S CA -1.290 56.916 58.200 0.010 0.000 0.843 50 S CB 1.387 64.592 63.200 0.008 0.000 1.122 50 S HN -0.094 nan 8.310 nan 0.000 0.468 51 P HA -0.123 nan 4.420 nan 0.000 0.216 51 P C 1.420 178.715 177.300 -0.009 0.000 1.157 51 P CA 2.143 65.235 63.100 -0.013 0.000 0.880 51 P CB -0.408 31.281 31.700 -0.019 0.000 0.791 52 T N -0.643 113.907 114.554 -0.007 0.000 2.708 52 T HA -0.133 4.197 4.350 -0.034 0.000 0.266 52 T C 1.937 176.637 174.700 -0.001 0.000 1.037 52 T CA 1.631 63.727 62.100 -0.006 0.000 1.146 52 T CB -1.060 67.804 68.868 -0.005 0.000 0.865 52 T HN 0.074 nan 8.240 nan 0.000 0.435 53 A N 1.298 124.121 122.820 0.005 0.000 1.883 53 A HA -0.079 4.221 4.320 -0.034 0.000 0.217 53 A C 2.317 179.910 177.584 0.016 0.000 1.186 53 A CA 1.453 53.498 52.037 0.012 0.000 0.624 53 A CB -0.880 18.132 19.000 0.020 0.000 0.822 53 A HN 0.532 nan 8.150 nan 0.000 0.444 54 I N -0.719 119.860 120.570 0.015 0.000 2.202 54 I HA -0.196 3.954 4.170 -0.034 0.000 0.242 54 I C 2.176 178.297 176.117 0.006 0.000 1.091 54 I CA 0.656 61.967 61.300 0.018 0.000 1.368 54 I CB -0.258 37.747 38.000 0.009 0.000 1.058 54 I HN 0.199 nan 8.210 nan 0.000 0.410 55 L N 0.624 121.845 121.223 -0.004 0.000 2.131 55 L HA -0.091 4.229 4.340 -0.034 0.000 0.210 55 L C 2.439 179.303 176.870 -0.010 0.000 1.092 55 L CA 1.911 56.745 54.840 -0.010 0.000 0.759 55 L CB -1.884 40.166 42.059 -0.015 0.000 0.903 55 L HN 0.270 nan 8.230 nan 0.000 0.435 56 G N -1.404 107.392 108.800 -0.006 0.000 2.813 56 G HA2 -0.173 3.767 3.960 -0.034 0.000 0.209 56 G HA3 -0.173 3.767 3.960 -0.034 0.000 0.209 56 G C 0.754 175.648 174.900 -0.010 0.000 1.150 56 G CA -0.202 44.893 45.100 -0.009 0.000 0.785 56 G HN 0.438 nan 8.290 nan 0.000 0.535 57 N N 0.930 119.626 118.700 -0.005 0.000 2.442 57 N HA 0.230 4.950 4.740 -0.034 0.000 0.265 57 N C -0.919 174.565 175.510 -0.043 0.000 1.138 57 N CA -1.468 51.577 53.050 -0.010 0.000 0.956 57 N CB 1.934 40.435 38.487 0.022 0.000 1.067 57 N HN -0.142 nan 8.380 nan 0.000 0.474 58 P HA -0.151 nan 4.420 nan 0.000 0.219 58 P C 0.871 178.080 177.300 -0.152 0.000 1.150 58 P CA 1.405 64.455 63.100 -0.083 0.000 0.814 58 P CB 0.188 31.848 31.700 -0.068 0.000 0.787 59 M N -1.119 118.324 119.600 -0.262 0.000 2.200 59 M HA -0.065 4.394 4.480 -0.034 0.000 0.265 59 M C 2.188 178.107 176.300 -0.634 0.000 1.066 59 M CA 1.189 56.144 55.300 -0.576 0.000 1.127 59 M CB -1.013 31.030 32.600 -0.929 0.000 1.379 59 M HN -0.262 nan 8.290 nan 0.000 0.420 60 V N 0.996 120.738 119.914 -0.287 0.000 2.255 60 V HA -0.318 3.781 4.120 -0.034 0.000 0.247 60 V C 2.523 178.622 176.094 0.008 0.000 1.051 60 V CA 2.414 64.729 62.300 0.025 0.000 1.018 60 V CB -0.851 31.013 31.823 0.068 0.000 0.641 60 V HN 0.497 nan 8.190 nan 0.000 0.445 61 R N 0.363 120.842 120.500 -0.035 0.000 2.083 61 R HA -0.181 4.139 4.340 -0.034 0.000 0.237 61 R C 2.215 178.504 176.300 -0.019 0.000 1.137 61 R CA 1.972 58.058 56.100 -0.024 0.000 0.951 61 R CB -0.546 29.735 30.300 -0.033 0.000 0.851 61 R HN 0.469 nan 8.270 nan 0.000 0.434 62 A N -0.223 122.570 122.820 -0.046 0.000 1.898 62 A HA -0.190 4.109 4.320 -0.034 0.000 0.216 62 A C 2.013 179.620 177.584 0.038 0.000 1.181 62 A CA 1.691 53.715 52.037 -0.022 0.000 0.620 62 A CB -0.846 18.121 19.000 -0.054 0.000 0.819 62 A HN 0.643 nan 8.150 nan 0.000 0.442 63 H N -0.172 118.886 119.070 -0.020 0.000 2.353 63 H HA -0.026 4.497 4.556 -0.054 0.000 0.300 63 H C 2.180 177.583 175.328 0.124 0.000 1.090 63 H CA 1.825 57.943 56.048 0.116 0.000 1.327 63 H CB -0.635 29.321 29.762 0.323 0.000 1.383 63 H HN 0.335 nan 8.280 nan 0.000 0.508 64 G N 0.698 109.513 108.800 0.026 0.000 2.529 64 G HA2 -0.433 3.506 3.960 -0.034 0.000 0.219 64 G HA3 -0.433 3.506 3.960 -0.034 0.000 0.219 64 G C 1.722 176.614 174.900 -0.013 0.000 1.177 64 G CA 1.165 46.258 45.100 -0.010 0.000 0.773 64 G HN 0.520 nan 8.290 nan 0.000 0.573 65 K N 1.337 121.737 120.400 -0.000 0.000 2.044 65 K HA -0.221 4.078 4.320 -0.034 0.000 0.210 65 K C 2.527 179.150 176.600 0.040 0.000 1.049 65 K CA 2.054 58.355 56.287 0.023 0.000 0.927 65 K CB -0.264 32.247 32.500 0.018 0.000 0.713 65 K HN 0.489 nan 8.250 nan 0.000 0.443 66 K N 0.087 120.485 120.400 -0.004 0.000 2.155 66 K HA -0.051 4.249 4.320 -0.034 0.000 0.203 66 K C 1.821 178.425 176.600 0.007 0.000 1.052 66 K CA 1.271 57.563 56.287 0.007 0.000 0.948 66 K CB -0.089 32.421 32.500 0.017 0.000 0.728 66 K HN 0.012 nan 8.250 nan 0.000 0.448 67 V N 1.779 121.653 119.914 -0.067 0.000 2.307 67 V HA -0.223 3.877 4.120 -0.034 0.000 0.245 67 V C 2.341 178.602 176.094 0.278 0.000 1.045 67 V CA 1.343 63.674 62.300 0.052 0.000 1.024 67 V CB -0.505 31.343 31.823 0.043 0.000 0.651 67 V HN 0.271 nan 8.190 nan 0.000 0.449 68 L N 0.100 121.490 121.223 0.280 0.000 2.093 68 L HA -0.114 4.205 4.340 -0.034 0.000 0.208 68 L C 2.442 179.586 176.870 0.457 0.000 1.085 68 L CA 2.228 57.314 54.840 0.410 0.000 0.755 68 L CB -1.097 41.115 42.059 0.256 0.000 0.904 68 L HN 0.351 nan 8.230 nan 0.000 0.435 69 T N -1.489 113.248 114.554 0.305 0.000 2.788 69 T HA -0.183 4.147 4.350 -0.034 0.000 0.268 69 T C 2.082 176.893 174.700 0.185 0.000 1.044 69 T CA 1.568 63.834 62.100 0.277 0.000 1.139 69 T CB -0.309 68.655 68.868 0.160 0.000 0.867 69 T HN 0.566 nan 8.240 nan 0.000 0.454 70 S N 0.424 116.213 115.700 0.148 0.000 2.395 70 S HA -0.020 4.430 4.470 -0.034 0.000 0.225 70 S C 1.779 176.473 174.600 0.156 0.000 1.027 70 S CA 0.445 58.679 58.200 0.057 0.000 0.965 70 S CB -0.646 62.573 63.200 0.031 0.000 0.812 70 S HN 0.374 nan 8.310 nan 0.000 0.482 71 F N 2.454 122.508 119.950 0.172 0.000 2.161 71 F HA 0.066 4.568 4.527 -0.043 0.000 0.300 71 F C 2.712 178.387 175.800 -0.208 0.000 1.089 71 F CA 1.275 59.324 58.000 0.083 0.000 1.282 71 F CB -1.041 38.034 39.000 0.125 0.000 1.010 71 F HN 0.399 nan 8.300 nan 0.000 0.485 72 G N -0.630 108.043 108.800 -0.212 0.000 2.450 72 G HA2 -0.251 3.689 3.960 -0.034 0.000 0.220 72 G HA3 -0.251 3.689 3.960 -0.034 0.000 0.220 72 G C 1.364 175.987 174.900 -0.462 0.000 1.130 72 G CA 1.175 45.745 45.100 -0.882 0.000 0.760 72 G HN 0.241 nan 8.290 nan 0.000 0.557 73 D N 0.811 121.101 120.400 -0.184 0.000 2.219 73 D HA 0.009 4.628 4.640 -0.034 0.000 0.205 73 D C 2.736 178.961 176.300 -0.126 0.000 0.970 73 D CA 1.041 54.945 54.000 -0.159 0.000 0.851 73 D CB -0.218 40.453 40.800 -0.215 0.000 0.943 73 D HN 0.335 nan 8.370 nan 0.000 0.488 74 A N 0.541 123.347 122.820 -0.023 0.000 1.872 74 A HA -0.095 4.205 4.320 -0.034 0.000 0.214 74 A C 2.524 179.970 177.584 -0.231 0.000 1.187 74 A CA 0.888 52.929 52.037 0.007 0.000 0.614 74 A CB -0.769 18.277 19.000 0.077 0.000 0.826 74 A HN 0.109 nan 8.150 nan 0.000 0.442 75 V N 0.319 120.007 119.914 -0.378 0.000 2.282 75 V HA -0.333 3.766 4.120 -0.034 0.000 0.249 75 V C 2.483 178.339 176.094 -0.395 0.000 1.057 75 V CA 2.586 64.577 62.300 -0.515 0.000 1.032 75 V CB -0.680 30.677 31.823 -0.776 0.000 0.645 75 V HN 0.568 nan 8.190 nan 0.000 0.447 76 K N -0.400 119.802 120.400 -0.330 0.000 2.217 76 K HA -0.050 4.250 4.320 -0.034 0.000 0.202 76 K C 0.897 177.401 176.600 -0.160 0.000 1.051 76 K CA 0.816 56.981 56.287 -0.205 0.000 0.952 76 K CB 0.003 32.413 32.500 -0.150 0.000 0.736 76 K HN 0.289 nan 8.250 nan 0.000 0.453 77 N N 0.629 119.233 118.700 -0.160 0.000 2.762 77 N HA 0.158 4.877 4.740 -0.034 0.000 0.252 77 N C 0.111 175.542 175.510 -0.131 0.000 1.269 77 N CA -0.060 52.917 53.050 -0.122 0.000 0.799 77 N CB 0.581 39.022 38.487 -0.077 0.000 1.173 77 N HN -0.038 nan 8.380 nan 0.000 0.516 78 L N 0.006 121.091 121.223 -0.229 0.000 2.201 78 L HA -0.019 4.300 4.340 -0.034 0.000 0.212 78 L C 0.972 177.813 176.870 -0.047 0.000 1.105 78 L CA 0.982 55.621 54.840 -0.334 0.000 0.775 78 L CB 0.163 41.725 42.059 -0.829 0.000 0.913 78 L HN 0.300 nan 8.230 nan 0.000 0.440 79 D N -1.027 119.370 120.400 -0.005 0.000 2.350 79 D HA -0.054 4.565 4.640 -0.034 0.000 0.213 79 D C 0.786 177.126 176.300 0.067 0.000 1.031 79 D CA 0.489 54.540 54.000 0.085 0.000 0.861 79 D CB 0.147 40.985 40.800 0.062 0.000 0.926 79 D HN 0.196 nan 8.370 nan 0.000 0.520 80 N N 0.559 119.282 118.700 0.039 0.000 2.338 80 N HA 0.148 4.867 4.740 -0.034 0.000 0.251 80 N C 1.266 176.816 175.510 0.067 0.000 1.199 80 N CA -0.079 52.994 53.050 0.040 0.000 0.879 80 N CB 0.132 38.624 38.487 0.008 0.000 1.159 80 N HN -0.013 nan 8.380 nan 0.000 0.514 81 I N 0.436 121.071 120.570 0.108 0.000 2.163 81 I HA -0.314 3.835 4.170 -0.034 0.000 0.243 81 I C 2.493 178.741 176.117 0.217 0.000 1.085 81 I CA 1.131 62.541 61.300 0.185 0.000 1.347 81 I CB -0.192 37.908 38.000 0.166 0.000 1.044 81 I HN 0.352 nan 8.210 nan 0.000 0.408 82 K N 1.256 121.746 120.400 0.151 0.000 2.063 82 K HA -0.246 4.054 4.320 -0.034 0.000 0.208 82 K C 1.698 178.366 176.600 0.114 0.000 1.048 82 K CA 1.995 58.365 56.287 0.139 0.000 0.928 82 K CB -0.388 32.183 32.500 0.119 0.000 0.713 82 K HN 0.303 nan 8.250 nan 0.000 0.442 83 N N 0.691 119.437 118.700 0.076 0.000 2.106 83 N HA -0.093 4.627 4.740 -0.034 0.000 0.188 83 N C 1.760 177.269 175.510 -0.003 0.000 1.029 83 N CA 2.001 55.070 53.050 0.032 0.000 0.848 83 N CB -0.865 37.629 38.487 0.012 0.000 1.007 83 N HN 0.307 nan 8.380 nan 0.000 0.423 84 T N 0.206 114.749 114.554 -0.018 0.000 2.778 84 T HA -0.105 4.225 4.350 -0.034 0.000 0.269 84 T C 1.131 175.610 174.700 -0.369 0.000 1.050 84 T CA 1.061 63.048 62.100 -0.189 0.000 1.137 84 T CB -0.251 68.484 68.868 -0.221 0.000 0.860 84 T HN 0.203 nan 8.240 nan 0.000 0.468 85 F N 0.072 119.980 119.950 -0.071 0.000 2.653 85 F HA 0.539 5.042 4.527 -0.039 0.000 0.304 85 F C 1.955 177.713 175.800 -0.071 0.000 1.092 85 F CA -0.574 57.368 58.000 -0.095 0.000 1.279 85 F CB -0.197 38.718 39.000 -0.141 0.000 1.044 85 F HN 0.067 nan 8.300 nan 0.000 0.564 86 A N 0.067 122.917 122.820 0.051 0.000 1.845 86 A HA -0.265 4.034 4.320 -0.034 0.000 0.215 86 A C 2.129 179.719 177.584 0.010 0.000 1.195 86 A CA 1.953 54.009 52.037 0.032 0.000 0.616 86 A CB -0.694 18.315 19.000 0.016 0.000 0.832 86 A HN 0.342 nan 8.150 nan 0.000 0.443 87 Q N -0.228 119.563 119.800 -0.015 0.000 2.135 87 Q HA -0.088 4.232 4.340 -0.034 0.000 0.204 87 Q C 1.834 177.837 176.000 0.004 0.000 0.981 87 Q CA 1.694 57.486 55.803 -0.018 0.000 0.856 87 Q CB -0.459 28.257 28.738 -0.038 0.000 0.902 87 Q HN 0.664 nan 8.270 nan 0.000 0.425 88 L N -0.492 120.744 121.223 0.022 0.000 2.141 88 L HA -0.118 4.201 4.340 -0.034 0.000 0.209 88 L C 2.475 179.440 176.870 0.158 0.000 1.094 88 L CA 1.098 56.005 54.840 0.111 0.000 0.763 88 L CB -0.468 41.670 42.059 0.131 0.000 0.908 88 L HN 0.262 nan 8.230 nan 0.000 0.437 89 S N -0.331 115.413 115.700 0.073 0.000 2.356 89 S HA -0.199 4.251 4.470 -0.034 0.000 0.223 89 S C 1.879 176.477 174.600 -0.003 0.000 1.032 89 S CA 1.237 59.458 58.200 0.034 0.000 1.005 89 S CB -0.066 63.144 63.200 0.016 0.000 0.867 89 S HN 0.380 nan 8.310 nan 0.000 0.449 90 E N 0.311 120.498 120.200 -0.021 0.000 2.070 90 E HA -0.197 4.133 4.350 -0.034 0.000 0.197 90 E C 2.110 178.673 176.600 -0.063 0.000 1.004 90 E CA 1.509 57.876 56.400 -0.055 0.000 0.805 90 E CB -0.374 29.303 29.700 -0.039 0.000 0.744 90 E HN 0.454 nan 8.360 nan 0.000 0.451 91 L N 0.540 121.739 121.223 -0.039 0.000 1.994 91 L HA -0.204 4.115 4.340 -0.034 0.000 0.208 91 L C 2.104 178.885 176.870 -0.148 0.000 1.071 91 L CA 2.061 56.841 54.840 -0.101 0.000 0.745 91 L CB -0.546 41.451 42.059 -0.102 0.000 0.892 91 L HN 0.098 nan 8.230 nan 0.000 0.431 92 H N -1.720 117.321 119.070 -0.049 0.000 2.353 92 H HA -0.122 4.411 4.556 -0.038 0.000 0.300 92 H C 2.219 177.559 175.328 0.021 0.000 1.090 92 H CA 2.091 58.150 56.048 0.018 0.000 1.327 92 H CB -0.356 29.465 29.762 0.099 0.000 1.383 92 H HN 0.448 nan 8.280 nan 0.000 0.508 93 C N -0.039 119.245 119.300 -0.025 0.000 2.631 93 C HA -0.047 4.392 4.460 -0.034 0.000 0.283 93 C C 2.348 177.237 174.990 -0.168 0.000 1.295 93 C CA 0.579 59.350 59.018 -0.412 0.000 1.697 93 C CB -0.262 26.901 27.740 -0.963 0.000 2.128 93 C HN 0.611 nan 8.230 nan 0.000 0.503 94 D N 0.727 121.034 120.400 -0.155 0.000 2.103 94 D HA -0.091 4.529 4.640 -0.034 0.000 0.199 94 D C 2.067 178.226 176.300 -0.237 0.000 0.978 94 D CA 1.333 55.296 54.000 -0.062 0.000 0.829 94 D CB -0.354 40.417 40.800 -0.050 0.000 0.981 94 D HN 0.298 nan 8.370 nan 0.000 0.464 95 K N 0.113 120.355 120.400 -0.264 0.000 2.098 95 K HA 0.157 4.456 4.320 -0.034 0.000 0.203 95 K C 2.024 178.350 176.600 -0.457 0.000 1.051 95 K CA 0.458 56.565 56.287 -0.300 0.000 0.957 95 K CB 0.031 32.426 32.500 -0.175 0.000 0.738 95 K HN 0.051 nan 8.250 nan 0.000 0.447 96 L N -0.635 120.354 121.223 -0.391 0.000 2.515 96 L HA 0.113 4.433 4.340 -0.034 0.000 0.223 96 L C -0.369 176.446 176.870 -0.092 0.000 1.079 96 L CA -0.100 54.595 54.840 -0.242 0.000 0.857 96 L CB -0.050 41.875 42.059 -0.224 0.000 1.050 96 L HN 0.329 nan 8.230 nan 0.000 0.476 97 H N -0.591 118.560 119.070 0.135 0.000 2.677 97 H HA -0.108 4.429 4.556 -0.032 0.000 0.321 97 H C -0.309 175.188 175.328 0.281 0.000 1.171 97 H CA 0.105 56.289 56.048 0.228 0.000 1.139 97 H CB -2.222 27.650 29.762 0.183 0.000 1.515 97 H HN 0.009 nan 8.280 nan 0.000 0.423 98 V N 1.437 121.515 119.914 0.272 0.000 2.432 98 V HA 0.014 4.113 4.120 -0.034 0.000 0.271 98 V C 1.242 177.332 176.094 -0.006 0.000 1.046 98 V CA -0.437 61.879 62.300 0.027 0.000 0.945 98 V CB 1.650 33.403 31.823 -0.117 0.000 0.992 98 V HN 0.408 nan 8.190 nan 0.000 0.471 99 D N 7.103 127.468 120.400 -0.059 0.000 2.487 99 D HA 0.030 4.650 4.640 -0.034 0.000 0.243 99 D C -1.583 174.354 176.300 -0.605 0.000 1.154 99 D CA -1.080 52.744 54.000 -0.294 0.000 0.876 99 D CB 1.938 42.648 40.800 -0.151 0.000 1.161 99 D HN 0.270 nan 8.370 nan 0.000 0.478 100 P HA -0.145 nan 4.420 nan 0.000 0.219 100 P C 0.990 177.963 177.300 -0.546 0.000 1.146 100 P CA 0.750 63.179 63.100 -1.118 0.000 0.808 100 P CB 0.275 31.652 31.700 -0.539 0.000 0.779 101 E N 0.299 120.313 120.200 -0.310 0.000 2.187 101 E HA -0.224 4.106 4.350 -0.034 0.000 0.199 101 E C 1.602 178.168 176.600 -0.056 0.000 1.004 101 E CA 1.551 57.874 56.400 -0.128 0.000 0.813 101 E CB -0.986 28.657 29.700 -0.095 0.000 0.736 101 E HN 0.236 nan 8.360 nan 0.000 0.468 102 N N -0.648 118.006 118.700 -0.077 0.000 2.409 102 N HA -0.090 4.630 4.740 -0.034 0.000 0.179 102 N C 1.352 176.988 175.510 0.211 0.000 1.032 102 N CA 0.690 53.794 53.050 0.090 0.000 0.898 102 N CB -0.203 38.381 38.487 0.161 0.000 0.971 102 N HN 0.206 nan 8.380 nan 0.000 0.441 103 F N 1.992 121.981 119.950 0.065 0.000 2.134 103 F HA -0.035 4.471 4.527 -0.034 0.000 0.299 103 F C 2.504 178.360 175.800 0.094 0.000 1.097 103 F CA 0.584 58.619 58.000 0.058 0.000 1.264 103 F CB -0.944 38.063 39.000 0.012 0.000 1.001 103 F HN 0.018 nan 8.300 nan 0.000 0.479 104 R N 1.378 122.034 120.500 0.261 0.000 2.083 104 R HA -0.168 4.152 4.340 -0.034 0.000 0.237 104 R C 2.175 178.566 176.300 0.151 0.000 1.137 104 R CA 1.482 57.688 56.100 0.176 0.000 0.951 104 R CB -0.927 29.438 30.300 0.108 0.000 0.851 104 R HN 0.328 nan 8.270 nan 0.000 0.434 105 L N 0.701 121.990 121.223 0.110 0.000 2.093 105 L HA -0.193 4.127 4.340 -0.034 0.000 0.208 105 L C 2.596 179.588 176.870 0.205 0.000 1.085 105 L CA 0.593 55.486 54.840 0.089 0.000 0.755 105 L CB -0.553 41.422 42.059 -0.140 0.000 0.904 105 L HN 0.161 nan 8.230 nan 0.000 0.435 106 L N 0.496 121.855 121.223 0.227 0.000 2.012 106 L HA -0.122 4.198 4.340 -0.034 0.000 0.210 106 L C 2.420 179.412 176.870 0.203 0.000 1.073 106 L CA 2.233 57.216 54.840 0.240 0.000 0.748 106 L CB -1.230 41.004 42.059 0.291 0.000 0.891 106 L HN 0.167 nan 8.230 nan 0.000 0.431 107 G N -1.085 107.857 108.800 0.237 0.000 2.491 107 G HA2 -0.337 3.603 3.960 -0.034 0.000 0.218 107 G HA3 -0.337 3.603 3.960 -0.034 0.000 0.218 107 G C 1.287 176.267 174.900 0.133 0.000 1.180 107 G CA 0.992 46.206 45.100 0.189 0.000 0.774 107 G HN 0.444 nan 8.290 nan 0.000 0.562 108 D N 0.624 121.116 120.400 0.154 0.000 2.116 108 D HA -0.113 4.507 4.640 -0.034 0.000 0.193 108 D C 2.502 178.871 176.300 0.115 0.000 0.998 108 D CA 0.699 54.786 54.000 0.145 0.000 0.836 108 D CB -0.328 40.570 40.800 0.164 0.000 0.951 108 D HN 0.396 nan 8.370 nan 0.000 0.449 109 I N 0.287 120.930 120.570 0.122 0.000 2.163 109 I HA -0.253 3.897 4.170 -0.034 0.000 0.243 109 I C 2.332 178.444 176.117 -0.008 0.000 1.085 109 I CA 0.544 61.884 61.300 0.067 0.000 1.347 109 I CB -0.160 37.894 38.000 0.090 0.000 1.044 109 I HN 0.014 nan 8.210 nan 0.000 0.408 110 L N 0.696 121.900 121.223 -0.032 0.000 2.042 110 L HA -0.220 4.100 4.340 -0.034 0.000 0.210 110 L C 2.324 179.108 176.870 -0.144 0.000 1.076 110 L CA 1.889 56.647 54.840 -0.135 0.000 0.749 110 L CB -0.561 41.341 42.059 -0.262 0.000 0.893 110 L HN 0.098 nan 8.230 nan 0.000 0.432 111 I N -0.113 120.434 120.570 -0.038 0.000 2.118 111 I HA -0.338 3.812 4.170 -0.034 0.000 0.241 111 I C 2.647 178.679 176.117 -0.142 0.000 1.070 111 I CA 1.771 63.069 61.300 -0.003 0.000 1.327 111 I CB -1.205 36.903 38.000 0.179 0.000 1.034 111 I HN 0.287 nan 8.210 nan 0.000 0.405 112 I N 0.146 120.681 120.570 -0.058 0.000 2.208 112 I HA -0.260 3.890 4.170 -0.034 0.000 0.245 112 I C 2.558 178.596 176.117 -0.132 0.000 1.097 112 I CA 1.037 62.298 61.300 -0.066 0.000 1.363 112 I CB -0.394 37.601 38.000 -0.009 0.000 1.051 112 I HN -0.007 nan 8.210 nan 0.000 0.413 113 V N 0.902 120.728 119.914 -0.147 0.000 2.343 113 V HA -0.265 3.835 4.120 -0.034 0.000 0.247 113 V C 2.342 178.274 176.094 -0.269 0.000 1.051 113 V CA 1.664 63.862 62.300 -0.169 0.000 1.036 113 V CB -0.547 31.149 31.823 -0.210 0.000 0.654 113 V HN 0.380 nan 8.190 nan 0.000 0.451 114 L N -0.015 120.963 121.223 -0.408 0.000 2.141 114 L HA -0.108 4.211 4.340 -0.034 0.000 0.209 114 L C 2.740 179.211 176.870 -0.667 0.000 1.094 114 L CA 1.277 55.801 54.840 -0.527 0.000 0.763 114 L CB -0.788 40.816 42.059 -0.759 0.000 0.908 114 L HN 0.357 nan 8.230 nan 0.000 0.437 115 A N 0.340 122.677 122.820 -0.806 0.000 1.883 115 A HA -0.220 4.079 4.320 -0.034 0.000 0.217 115 A C 2.544 180.033 177.584 -0.159 0.000 1.186 115 A CA 1.936 53.680 52.037 -0.488 0.000 0.624 115 A CB -0.756 18.128 19.000 -0.193 0.000 0.822 115 A HN 0.395 nan 8.150 nan 0.000 0.444 116 A N -1.191 121.565 122.820 -0.107 0.000 1.933 116 A HA -0.135 4.164 4.320 -0.034 0.000 0.218 116 A C 1.989 179.509 177.584 -0.106 0.000 1.175 116 A CA 1.961 53.963 52.037 -0.058 0.000 0.628 116 A CB -0.811 18.175 19.000 -0.023 0.000 0.814 116 A HN 0.645 nan 8.150 nan 0.000 0.444 117 H N -2.127 116.760 119.070 -0.306 0.000 2.395 117 H HA 0.065 4.599 4.556 -0.037 0.000 0.299 117 H C 1.211 176.157 175.328 -0.636 0.000 1.070 117 H CA 1.625 57.377 56.048 -0.494 0.000 1.356 117 H CB -0.188 29.185 29.762 -0.649 0.000 1.401 117 H HN 0.560 nan 8.280 nan 0.000 0.524 118 F N 0.151 120.066 119.950 -0.058 0.000 2.746 118 F HA 0.057 4.563 4.527 -0.034 0.000 0.297 118 F C 1.390 177.197 175.800 0.012 0.000 1.113 118 F CA 0.687 58.669 58.000 -0.030 0.000 1.367 118 F CB -0.152 38.837 39.000 -0.019 0.000 1.111 118 F HN 0.183 nan 8.300 nan 0.000 0.590 119 T N -1.150 113.472 114.554 0.112 0.000 14.043 119 T HA -0.443 3.886 4.350 -0.034 0.000 0.422 119 T C 1.354 176.150 174.700 0.160 0.000 1.438 119 T CA 1.303 63.459 62.100 0.092 0.000 2.348 119 T CB -0.966 67.920 68.868 0.029 0.000 2.748 119 T HN 0.272 nan 8.240 nan 0.000 0.266 120 K N 1.503 121.973 120.400 0.116 0.000 2.280 120 K HA -0.048 4.252 4.320 -0.034 0.000 0.202 120 K C 2.533 179.211 176.600 0.131 0.000 1.047 120 K CA 1.493 57.847 56.287 0.111 0.000 0.942 120 K CB -0.271 32.272 32.500 0.071 0.000 0.739 120 K HN 0.669 nan 8.250 nan 0.000 0.457 121 E N 0.216 120.515 120.200 0.165 0.000 2.204 121 E HA -0.160 4.169 4.350 -0.034 0.000 0.195 121 E C -0.106 176.609 176.600 0.191 0.000 0.990 121 E CA 0.432 56.931 56.400 0.165 0.000 0.821 121 E CB 0.069 29.896 29.700 0.211 0.000 0.750 121 E HN 0.106 nan 8.360 nan 0.000 0.477 122 F N 2.681 122.672 119.950 0.068 0.000 2.661 122 F HA 0.052 4.562 4.527 -0.029 0.000 0.356 122 F C 0.230 176.055 175.800 0.043 0.000 1.244 122 F CA -0.177 57.843 58.000 0.034 0.000 1.290 122 F CB -0.542 38.489 39.000 0.051 0.000 1.677 122 F HN -0.170 nan 8.300 nan 0.000 0.649 123 T N 1.732 116.240 114.554 -0.077 0.000 2.766 123 T HA 0.172 4.502 4.350 -0.034 0.000 0.295 123 T C -1.517 173.089 174.700 -0.157 0.000 1.024 123 T CA -1.400 60.659 62.100 -0.068 0.000 1.018 123 T CB 0.903 69.747 68.868 -0.040 0.000 1.002 123 T HN 0.151 nan 8.240 nan 0.000 0.532 124 P HA -0.118 nan 4.420 nan 0.000 0.215 124 P C 1.315 178.556 177.300 -0.098 0.000 1.157 124 P CA 1.149 64.204 63.100 -0.076 0.000 0.874 124 P CB -0.005 31.680 31.700 -0.026 0.000 0.790 125 E N -1.218 118.937 120.200 -0.074 0.000 2.110 125 E HA -0.169 4.161 4.350 -0.034 0.000 0.193 125 E C 2.193 178.747 176.600 -0.076 0.000 0.988 125 E CA 0.915 57.284 56.400 -0.053 0.000 0.804 125 E CB -1.644 28.040 29.700 -0.026 0.000 0.745 125 E HN 0.255 nan 8.360 nan 0.000 0.458 126 C N 0.623 119.831 119.300 -0.155 0.000 2.446 126 C HA -0.107 4.333 4.460 -0.034 0.000 0.277 126 C C 2.713 177.475 174.990 -0.380 0.000 1.275 126 C CA 1.272 60.170 59.018 -0.201 0.000 1.727 126 C CB -0.839 26.730 27.740 -0.284 0.000 2.010 126 C HN 0.534 nan 8.230 nan 0.000 0.486 127 Q N 0.347 119.731 119.800 -0.694 0.000 2.084 127 Q HA -0.148 4.172 4.340 -0.034 0.000 0.202 127 Q C 2.264 178.240 176.000 -0.040 0.000 0.978 127 Q CA 2.037 57.545 55.803 -0.491 0.000 0.844 127 Q CB -0.300 28.290 28.738 -0.247 0.000 0.898 127 Q HN 0.728 nan 8.270 nan 0.000 0.426 128 A N 0.797 123.592 122.820 -0.041 0.000 1.902 128 A HA -0.120 4.180 4.320 -0.034 0.000 0.217 128 A C 2.289 179.909 177.584 0.060 0.000 1.181 128 A CA 1.771 53.819 52.037 0.019 0.000 0.623 128 A CB -0.992 18.005 19.000 -0.004 0.000 0.818 128 A HN 0.578 nan 8.150 nan 0.000 0.443 129 A N -1.795 121.064 122.820 0.065 0.000 1.898 129 A HA -0.110 4.190 4.320 -0.034 0.000 0.216 129 A C 1.960 179.581 177.584 0.060 0.000 1.181 129 A CA 1.295 53.380 52.037 0.080 0.000 0.620 129 A CB -0.807 18.214 19.000 0.035 0.000 0.819 129 A HN 0.726 nan 8.150 nan 0.000 0.442 130 W N -0.492 120.871 121.300 0.106 0.000 2.436 130 W HA -0.064 4.575 4.660 -0.034 0.000 0.284 130 W C 2.526 179.149 176.519 0.172 0.000 1.225 130 W CA 1.440 58.883 57.345 0.162 0.000 1.271 130 W CB -0.093 29.515 29.460 0.247 0.000 1.114 130 W HN 0.453 nan 8.180 nan 0.000 0.559 131 Q N 1.220 121.220 119.800 0.333 0.000 2.079 131 Q HA -0.196 4.123 4.340 -0.034 0.000 0.200 131 Q C 2.051 178.155 176.000 0.173 0.000 0.974 131 Q CA 2.005 57.950 55.803 0.237 0.000 0.840 131 Q CB -0.413 28.430 28.738 0.174 0.000 0.898 131 Q HN 0.215 nan 8.270 nan 0.000 0.430 132 K N -0.625 119.854 120.400 0.132 0.000 2.063 132 K HA -0.174 4.126 4.320 -0.034 0.000 0.208 132 K C 1.958 178.669 176.600 0.185 0.000 1.048 132 K CA 1.329 57.657 56.287 0.068 0.000 0.928 132 K CB -0.337 32.140 32.500 -0.038 0.000 0.713 132 K HN 0.292 nan 8.250 nan 0.000 0.442 133 L N 0.975 122.380 121.223 0.303 0.000 1.989 133 L HA -0.175 4.145 4.340 -0.034 0.000 0.211 133 L C 2.216 179.230 176.870 0.241 0.000 1.071 133 L CA 1.911 56.925 54.840 0.289 0.000 0.749 133 L CB -0.590 41.414 42.059 -0.093 0.000 0.890 133 L HN 0.237 nan 8.230 nan 0.000 0.431 134 V N -2.175 117.900 119.914 0.269 0.000 2.667 134 V HA -0.178 3.922 4.120 -0.034 0.000 0.252 134 V C 2.621 178.852 176.094 0.228 0.000 1.065 134 V CA 1.758 64.260 62.300 0.337 0.000 1.083 134 V CB -1.016 30.986 31.823 0.298 0.000 0.692 134 V HN 0.594 nan 8.190 nan 0.000 0.468 135 R N 0.310 120.912 120.500 0.171 0.000 2.062 135 R HA -0.071 4.249 4.340 -0.034 0.000 0.231 135 R C 2.234 178.593 176.300 0.099 0.000 1.136 135 R CA 2.063 58.235 56.100 0.120 0.000 0.948 135 R CB -0.506 29.837 30.300 0.072 0.000 0.845 135 R HN 0.441 nan 8.270 nan 0.000 0.430 136 V N 0.561 120.526 119.914 0.085 0.000 2.332 136 V HA -0.232 3.868 4.120 -0.034 0.000 0.248 136 V C 2.372 178.481 176.094 0.025 0.000 1.055 136 V CA 1.687 64.028 62.300 0.069 0.000 1.038 136 V CB -0.194 31.719 31.823 0.149 0.000 0.651 136 V HN 0.232 nan 8.190 nan 0.000 0.450 137 V N 0.263 120.143 119.914 -0.057 0.000 2.343 137 V HA -0.246 3.853 4.120 -0.034 0.000 0.247 137 V C 2.704 178.596 176.094 -0.337 0.000 1.051 137 V CA 1.961 64.033 62.300 -0.379 0.000 1.036 137 V CB -1.191 30.319 31.823 -0.521 0.000 0.654 137 V HN 0.561 nan 8.190 nan 0.000 0.451 138 A N -0.716 122.057 122.820 -0.078 0.000 1.908 138 A HA -0.303 3.997 4.320 -0.034 0.000 0.218 138 A C 2.279 179.945 177.584 0.136 0.000 1.181 138 A CA 2.075 54.143 52.037 0.052 0.000 0.627 138 A CB -0.903 18.231 19.000 0.223 0.000 0.818 138 A HN 0.701 nan 8.150 nan 0.000 0.445 139 H N 0.020 119.116 119.070 0.044 0.000 2.321 139 H HA -0.055 4.480 4.556 -0.034 0.000 0.300 139 H C 2.254 177.618 175.328 0.061 0.000 1.087 139 H CA 1.763 57.854 56.048 0.071 0.000 1.319 139 H CB -0.204 29.575 29.762 0.027 0.000 1.379 139 H HN 0.404 nan 8.280 nan 0.000 0.501 140 A N 0.859 123.731 122.820 0.087 0.000 2.015 140 A HA -0.101 4.198 4.320 -0.034 0.000 0.219 140 A C 2.411 179.975 177.584 -0.034 0.000 1.163 140 A CA 1.094 53.153 52.037 0.036 0.000 0.646 140 A CB -0.585 18.432 19.000 0.028 0.000 0.806 140 A HN 0.400 nan 8.150 nan 0.000 0.448 141 L N -1.285 119.847 121.223 -0.152 0.000 2.395 141 L HA 0.227 4.547 4.340 -0.034 0.000 0.218 141 L C 2.204 179.110 176.870 0.060 0.000 1.130 141 L CA 1.409 56.095 54.840 -0.256 0.000 0.826 141 L CB -0.235 41.332 42.059 -0.820 0.000 0.941 141 L HN 0.300 nan 8.230 nan 0.000 0.451 142 A N -0.715 122.253 122.820 0.247 0.000 2.348 142 A HA 0.073 4.373 4.320 -0.034 0.000 0.224 142 A C 2.125 179.886 177.584 0.295 0.000 1.227 142 A CA 0.110 52.439 52.037 0.488 0.000 0.885 142 A CB -0.438 18.849 19.000 0.479 0.000 0.933 142 A HN 0.510 nan 8.150 nan 0.000 0.506 143 R N -0.568 120.000 120.500 0.113 0.000 2.189 143 R HA -0.017 4.303 4.340 -0.034 0.000 0.223 143 R C 1.066 177.408 176.300 0.070 0.000 1.092 143 R CA 1.217 57.378 56.100 0.102 0.000 0.989 143 R CB -0.326 29.990 30.300 0.027 0.000 0.876 143 R HN 0.021 nan 8.270 nan 0.000 0.457 144 K N 0.639 121.027 120.400 -0.021 0.000 2.442 144 K HA -0.083 4.216 4.320 -0.034 0.000 0.198 144 K C 0.826 177.296 176.600 -0.216 0.000 1.044 144 K CA 0.941 57.156 56.287 -0.119 0.000 0.948 144 K CB -0.333 32.064 32.500 -0.171 0.000 0.762 144 K HN 0.360 nan 8.250 nan 0.000 0.472 145 Y N -0.508 119.701 120.300 -0.151 0.000 2.546 145 Y HA 0.030 4.559 4.550 -0.036 0.000 0.287 145 Y C 0.744 176.303 175.900 -0.567 0.000 1.158 145 Y CA 0.341 58.214 58.100 -0.379 0.000 1.307 145 Y CB 0.197 38.331 38.460 -0.544 0.000 1.036 145 Y HN 0.068 nan 8.280 nan 0.000 0.532 146 H N 0.000 119.141 119.070 0.119 0.000 2.539 146 H HA 0.000 4.535 4.556 -0.034 0.000 0.296 146 H CA 0.000 56.090 56.048 0.070 0.000 1.023 146 H CB 0.000 29.791 29.762 0.048 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496