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 1c40_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV ADCGAEALAR LLIVYPWTQR FFSSFGNLSS DATA SEQUENCE PTAILGNPMV RAHGKKVLTS FGDAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAAHFAK EFTPDCQAAW 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 0.000 175.932 176.094 -0.271 0.000 1.182 1 V CA 0.000 62.143 62.300 -0.261 0.000 1.235 1 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 2 H N 0.032 118.869 119.070 -0.388 0.000 2.476 2 H HA 0.564 5.119 4.556 -0.002 0.000 0.328 2 H C -1.366 173.741 175.328 -0.368 0.000 1.073 2 H CA -0.762 55.126 56.048 -0.267 0.000 1.229 2 H CB 0.891 30.570 29.762 -0.139 0.000 1.432 2 H HN 0.257 nan 8.280 nan 0.000 0.477 3 W N 4.565 125.507 121.300 -0.597 0.000 2.391 3 W HA 0.348 5.007 4.660 -0.002 0.000 0.311 3 W C 0.161 176.294 176.519 -0.643 0.000 1.087 3 W CA -0.857 56.188 57.345 -0.499 0.000 1.209 3 W CB 1.247 30.551 29.460 -0.260 0.000 1.273 3 W HN 0.726 nan 8.180 nan 0.000 0.482 4 S N 1.623 117.207 115.700 -0.193 0.000 2.593 4 S HA 0.436 4.905 4.470 -0.002 0.000 0.269 4 S C 1.137 175.733 174.600 -0.006 0.000 1.334 4 S CA -0.098 58.043 58.200 -0.099 0.000 1.015 4 S CB 1.545 64.731 63.200 -0.023 0.000 0.912 4 S HN 0.681 nan 8.310 nan 0.000 0.541 5 A N 1.054 123.882 122.820 0.012 0.000 1.972 5 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 5 A C 2.178 179.762 177.584 0.000 0.000 1.169 5 A CA 1.337 53.380 52.037 0.010 0.000 0.635 5 A CB -0.887 18.125 19.000 0.020 0.000 0.810 5 A HN 0.923 nan 8.150 nan 0.000 0.446 6 E N 0.036 120.241 120.200 0.008 0.000 2.110 6 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 6 E C 1.903 178.504 176.600 0.000 0.000 0.988 6 E CA 1.324 57.727 56.400 0.005 0.000 0.804 6 E CB -0.120 29.585 29.700 0.010 0.000 0.745 6 E HN 0.790 nan 8.360 nan 0.000 0.458 7 E N 0.352 120.562 120.200 0.016 0.000 2.072 7 E HA -0.141 4.207 4.350 -0.002 0.000 0.191 7 E C 2.160 178.711 176.600 -0.080 0.000 0.985 7 E CA 0.789 57.203 56.400 0.024 0.000 0.801 7 E CB -0.014 29.794 29.700 0.181 0.000 0.750 7 E HN 0.133 nan 8.360 nan 0.000 0.452 8 K N 1.003 121.339 120.400 -0.106 0.000 2.032 8 K HA -0.248 4.071 4.320 -0.002 0.000 0.209 8 K C 2.446 178.961 176.600 -0.141 0.000 1.048 8 K CA 1.916 58.074 56.287 -0.215 0.000 0.927 8 K CB -0.224 32.166 32.500 -0.182 0.000 0.712 8 K HN 0.208 nan 8.250 nan 0.000 0.441 9 Q N 0.683 120.441 119.800 -0.070 0.000 2.124 9 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 9 Q C 1.994 177.987 176.000 -0.012 0.000 0.977 9 Q CA 1.195 56.979 55.803 -0.031 0.000 0.850 9 Q CB -0.320 28.411 28.738 -0.011 0.000 0.901 9 Q HN 0.057 nan 8.270 nan 0.000 0.429 10 L N 1.136 122.348 121.223 -0.017 0.000 2.017 10 L HA -0.107 4.231 4.340 -0.002 0.000 0.208 10 L C 2.413 179.325 176.870 0.070 0.000 1.073 10 L CA 1.796 56.651 54.840 0.025 0.000 0.745 10 L CB -0.765 41.303 42.059 0.014 0.000 0.894 10 L HN 0.612 nan 8.230 nan 0.000 0.432 11 I N -3.434 117.077 120.570 -0.098 0.000 2.233 11 I HA -0.168 4.001 4.170 -0.002 0.000 0.243 11 I C 2.164 178.331 176.117 0.083 0.000 1.093 11 I CA 1.619 62.809 61.300 -0.183 0.000 1.380 11 I CB -0.822 36.682 38.000 -0.828 0.000 1.067 11 I HN 0.054 nan 8.210 nan 0.000 0.413 12 T N 1.317 115.858 114.554 -0.022 0.000 2.652 12 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 12 T C 1.880 176.678 174.700 0.163 0.000 1.039 12 T CA 1.879 64.020 62.100 0.069 0.000 1.153 12 T CB -1.130 67.730 68.868 -0.013 0.000 0.863 12 T HN 0.670 nan 8.240 nan 0.000 0.428 13 G N 0.957 109.821 108.800 0.107 0.000 2.469 13 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.220 13 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.220 13 G C 1.538 176.503 174.900 0.109 0.000 1.136 13 G CA 0.515 45.672 45.100 0.096 0.000 0.759 13 G HN 0.437 nan 8.290 nan 0.000 0.562 14 L N -0.791 120.522 121.223 0.150 0.000 2.072 14 L HA 0.044 4.383 4.340 -0.002 0.000 0.205 14 L C 2.604 179.558 176.870 0.141 0.000 1.079 14 L CA 0.829 55.689 54.840 0.034 0.000 0.752 14 L CB -0.270 41.845 42.059 0.093 0.000 0.906 14 L HN 0.527 nan 8.230 nan 0.000 0.436 15 W N 0.880 122.300 121.300 0.200 0.000 2.321 15 W HA -0.216 4.442 4.660 -0.002 0.000 0.306 15 W C 1.825 178.433 176.519 0.149 0.000 1.217 15 W CA 1.519 58.994 57.345 0.217 0.000 1.257 15 W CB -0.323 29.275 29.460 0.231 0.000 1.145 15 W HN 0.269 nan 8.180 nan 0.000 0.509 16 G N 0.675 109.542 108.800 0.112 0.000 2.479 16 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.220 16 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.220 16 G C 1.443 176.320 174.900 -0.038 0.000 1.115 16 G CA 0.890 45.991 45.100 0.003 0.000 0.757 16 G HN 0.326 nan 8.290 nan 0.000 0.560 17 K N -0.249 120.175 120.400 0.041 0.000 2.358 17 K HA 0.241 4.559 4.320 -0.002 0.000 0.197 17 K C 0.127 176.860 176.600 0.222 0.000 1.025 17 K CA -0.340 56.045 56.287 0.163 0.000 1.104 17 K CB 1.158 33.877 32.500 0.365 0.000 0.855 17 K HN 0.109 nan 8.250 nan 0.000 0.531 18 V N 2.617 122.539 119.914 0.013 0.000 2.572 18 V HA -0.044 4.075 4.120 -0.002 0.000 0.291 18 V C 0.162 176.088 176.094 -0.280 0.000 1.039 18 V CA -0.261 61.959 62.300 -0.134 0.000 1.055 18 V CB 0.540 32.035 31.823 -0.546 0.000 0.969 18 V HN 0.263 nan 8.190 nan 0.000 0.482 19 N N 3.959 122.489 118.700 -0.282 0.000 2.521 19 N HA 0.192 4.931 4.740 -0.002 0.000 0.236 19 N C 0.879 176.228 175.510 -0.269 0.000 1.067 19 N CA -0.379 52.526 53.050 -0.242 0.000 0.939 19 N CB 1.086 39.447 38.487 -0.210 0.000 1.201 19 N HN 0.462 nan 8.380 nan 0.000 0.511 20 V N 3.129 122.898 119.914 -0.242 0.000 2.380 20 V HA -0.320 3.798 4.120 -0.002 0.000 0.251 20 V C 2.229 178.273 176.094 -0.084 0.000 1.063 20 V CA 2.326 64.535 62.300 -0.152 0.000 1.055 20 V CB -0.919 30.863 31.823 -0.068 0.000 0.657 20 V HN 0.817 nan 8.190 nan 0.000 0.455 21 A N -0.180 122.589 122.820 -0.084 0.000 1.873 21 A HA -0.205 4.113 4.320 -0.002 0.000 0.215 21 A C 2.044 179.580 177.584 -0.080 0.000 1.186 21 A CA 1.876 53.877 52.037 -0.060 0.000 0.616 21 A CB -0.554 18.416 19.000 -0.050 0.000 0.823 21 A HN 0.546 nan 8.150 nan 0.000 0.442 22 D N -0.394 119.934 120.400 -0.120 0.000 2.103 22 D HA -0.096 4.543 4.640 -0.002 0.000 0.199 22 D C 2.078 178.281 176.300 -0.161 0.000 0.978 22 D CA 1.455 55.375 54.000 -0.133 0.000 0.829 22 D CB -0.622 40.087 40.800 -0.152 0.000 0.981 22 D HN 0.431 nan 8.370 nan 0.000 0.464 23 C N 0.940 120.102 119.300 -0.231 0.000 2.440 23 C HA 0.034 4.492 4.460 -0.002 0.000 0.278 23 C C 2.769 177.686 174.990 -0.121 0.000 1.295 23 C CA 0.724 59.603 59.018 -0.232 0.000 1.738 23 C CB -1.131 26.415 27.740 -0.325 0.000 1.987 23 C HN 0.431 nan 8.230 nan 0.000 0.492 24 G N 0.631 109.386 108.800 -0.076 0.000 2.421 24 G HA2 -0.039 3.919 3.960 -0.002 0.000 0.216 24 G HA3 -0.039 3.919 3.960 -0.002 0.000 0.216 24 G C 1.889 176.781 174.900 -0.012 0.000 1.171 24 G CA 1.033 46.126 45.100 -0.011 0.000 0.775 24 G HN 0.593 nan 8.290 nan 0.000 0.543 25 A N 0.567 123.369 122.820 -0.029 0.000 1.930 25 A HA 0.021 4.339 4.320 -0.002 0.000 0.217 25 A C 2.176 179.740 177.584 -0.033 0.000 1.175 25 A CA 2.185 54.210 52.037 -0.020 0.000 0.627 25 A CB -0.365 18.619 19.000 -0.027 0.000 0.815 25 A HN 0.396 nan 8.150 nan 0.000 0.443 26 E N 0.150 120.316 120.200 -0.058 0.000 2.072 26 E HA -0.021 4.328 4.350 -0.002 0.000 0.191 26 E C 2.050 178.617 176.600 -0.056 0.000 0.985 26 E CA 1.452 57.813 56.400 -0.066 0.000 0.801 26 E CB -0.415 29.229 29.700 -0.093 0.000 0.750 26 E HN 0.464 nan 8.360 nan 0.000 0.452 27 A N 0.966 123.756 122.820 -0.051 0.000 1.877 27 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 27 A C 2.220 179.804 177.584 -0.001 0.000 1.186 27 A CA 1.314 53.334 52.037 -0.029 0.000 0.620 27 A CB -0.743 18.242 19.000 -0.025 0.000 0.822 27 A HN 0.402 nan 8.150 nan 0.000 0.443 28 L N -0.561 120.666 121.223 0.006 0.000 2.093 28 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 28 L C 2.767 179.610 176.870 -0.046 0.000 1.085 28 L CA 2.015 56.855 54.840 0.001 0.000 0.755 28 L CB -1.113 40.961 42.059 0.025 0.000 0.904 28 L HN 0.433 nan 8.230 nan 0.000 0.435 29 A N -0.066 122.729 122.820 -0.041 0.000 1.902 29 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 29 A C 2.309 179.855 177.584 -0.063 0.000 1.181 29 A CA 1.430 53.436 52.037 -0.052 0.000 0.623 29 A CB -0.479 18.497 19.000 -0.041 0.000 0.818 29 A HN 0.410 nan 8.150 nan 0.000 0.443 30 R N -1.249 119.215 120.500 -0.059 0.000 2.092 30 R HA -0.073 4.266 4.340 -0.002 0.000 0.231 30 R C 2.107 178.353 176.300 -0.090 0.000 1.119 30 R CA 1.321 57.373 56.100 -0.080 0.000 0.970 30 R CB -0.464 29.795 30.300 -0.068 0.000 0.864 30 R HN 0.518 nan 8.270 nan 0.000 0.440 31 L N 0.954 122.162 121.223 -0.025 0.000 2.046 31 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 31 L C 1.827 178.673 176.870 -0.041 0.000 1.077 31 L CA 1.646 56.509 54.840 0.038 0.000 0.747 31 L CB -0.157 41.959 42.059 0.096 0.000 0.896 31 L HN 0.121 nan 8.230 nan 0.000 0.432 32 L N -1.179 120.002 121.223 -0.071 0.000 2.291 32 L HA -0.119 4.220 4.340 -0.002 0.000 0.214 32 L C 2.253 179.064 176.870 -0.099 0.000 1.120 32 L CA 0.871 55.664 54.840 -0.078 0.000 0.799 32 L CB -0.307 41.701 42.059 -0.085 0.000 0.925 32 L HN 0.306 nan 8.230 nan 0.000 0.446 33 I N -0.972 119.526 120.570 -0.121 0.000 2.628 33 I HA -0.121 4.048 4.170 -0.002 0.000 0.255 33 I C 2.304 178.300 176.117 -0.203 0.000 1.119 33 I CA 0.677 61.901 61.300 -0.127 0.000 1.448 33 I CB 0.133 38.071 38.000 -0.103 0.000 1.133 33 I HN 0.091 nan 8.210 nan 0.000 0.438 34 V N -1.183 118.527 119.914 -0.340 0.000 3.235 34 V HA -0.028 4.091 4.120 -0.002 0.000 0.259 34 V C 0.143 175.788 176.094 -0.749 0.000 1.133 34 V CA 0.913 62.884 62.300 -0.549 0.000 1.128 34 V CB -0.426 30.979 31.823 -0.696 0.000 0.757 34 V HN 0.318 nan 8.190 nan 0.000 0.469 35 Y N 0.415 120.512 120.300 -0.338 0.000 2.658 35 Y HA 0.534 5.083 4.550 -0.001 0.000 0.362 35 Y C -1.844 173.539 175.900 -0.862 0.000 1.017 35 Y CA -3.178 54.410 58.100 -0.854 0.000 1.134 35 Y CB 0.623 38.484 38.460 -0.998 0.000 1.144 35 Y HN 0.182 nan 8.280 nan 0.000 0.655 36 P HA -0.256 nan 4.420 nan 0.000 0.218 36 P C 1.391 178.699 177.300 0.014 0.000 1.152 36 P CA 2.381 65.438 63.100 -0.071 0.000 0.857 36 P CB -0.059 31.683 31.700 0.069 0.000 0.787 37 W N -0.174 121.213 121.300 0.145 0.000 2.421 37 W HA -0.109 4.550 4.660 -0.001 0.000 0.270 37 W C 1.606 178.231 176.519 0.176 0.000 1.233 37 W CA 1.553 58.969 57.345 0.118 0.000 1.226 37 W CB -2.513 27.007 29.460 0.099 0.000 1.121 37 W HN -0.047 nan 8.180 nan 0.000 0.579 38 T N -1.578 112.881 114.554 -0.158 0.000 3.007 38 T HA -0.181 4.168 4.350 -0.002 0.000 0.270 38 T C 1.529 176.454 174.700 0.376 0.000 1.107 38 T CA 1.527 63.753 62.100 0.211 0.000 1.118 38 T CB -0.567 68.349 68.868 0.079 0.000 0.889 38 T HN 0.483 nan 8.240 nan 0.000 0.506 39 Q N 0.585 120.512 119.800 0.212 0.000 2.226 39 Q HA -0.039 4.299 4.340 -0.002 0.000 0.204 39 Q C 2.471 178.566 176.000 0.157 0.000 0.975 39 Q CA 1.003 56.941 55.803 0.224 0.000 0.866 39 Q CB -0.277 28.529 28.738 0.113 0.000 0.915 39 Q HN 0.587 nan 8.270 nan 0.000 0.440 40 R N 0.291 120.823 120.500 0.052 0.000 2.139 40 R HA -0.171 4.168 4.340 -0.002 0.000 0.243 40 R C 1.387 177.525 176.300 -0.270 0.000 1.145 40 R CA 1.343 57.362 56.100 -0.135 0.000 0.976 40 R CB -0.100 30.049 30.300 -0.252 0.000 0.866 40 R HN 0.193 nan 8.270 nan 0.000 0.449 41 F N -0.870 118.999 119.950 -0.136 0.000 2.558 41 F HA 0.020 4.545 4.527 -0.003 0.000 0.298 41 F C 0.732 176.116 175.800 -0.693 0.000 1.119 41 F CA 0.647 58.394 58.000 -0.423 0.000 1.451 41 F CB 0.213 38.837 39.000 -0.627 0.000 1.091 41 F HN -0.056 nan 8.300 nan 0.000 0.563 42 F N -0.696 119.205 119.950 -0.082 0.000 2.850 42 F HA 0.158 4.684 4.527 -0.001 0.000 0.306 42 F C 1.867 177.566 175.800 -0.169 0.000 1.162 42 F CA -0.417 57.363 58.000 -0.367 0.000 1.327 42 F CB -0.822 37.796 39.000 -0.635 0.000 0.953 42 F HN -0.138 nan 8.300 nan 0.000 0.507 43 S N -0.772 114.948 115.700 0.034 0.000 2.400 43 S HA -0.251 4.218 4.470 -0.002 0.000 0.232 43 S C 2.155 176.837 174.600 0.136 0.000 1.025 43 S CA 1.421 59.665 58.200 0.072 0.000 0.993 43 S CB -0.775 62.438 63.200 0.022 0.000 0.808 43 S HN 0.466 nan 8.310 nan 0.000 0.478 44 S N 0.198 116.000 115.700 0.170 0.000 2.603 44 S HA 0.149 4.618 4.470 -0.002 0.000 0.229 44 S C 0.959 175.816 174.600 0.429 0.000 0.972 44 S CA -0.091 58.258 58.200 0.248 0.000 0.935 44 S CB -0.732 62.607 63.200 0.231 0.000 0.769 44 S HN 0.381 nan 8.310 nan 0.000 0.536 45 F N 2.340 122.351 119.950 0.102 0.000 2.797 45 F HA 0.404 4.930 4.527 -0.003 0.000 0.302 45 F C 1.986 177.819 175.800 0.056 0.000 1.130 45 F CA -0.519 57.531 58.000 0.083 0.000 1.387 45 F CB -0.436 38.624 39.000 0.100 0.000 1.107 45 F HN 0.475 nan 8.300 nan 0.000 0.577 46 G N 0.635 109.572 108.800 0.229 0.000 2.554 46 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.253 46 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.253 46 G C 0.214 175.182 174.900 0.113 0.000 1.172 46 G CA -0.122 45.056 45.100 0.130 0.000 0.950 46 G HN 0.363 nan 8.290 nan 0.000 0.557 47 N N 1.116 119.866 118.700 0.083 0.000 2.416 47 N HA 0.404 5.142 4.740 -0.002 0.000 0.265 47 N C 0.398 175.951 175.510 0.071 0.000 1.195 47 N CA -0.049 53.040 53.050 0.064 0.000 0.943 47 N CB -0.130 38.382 38.487 0.042 0.000 1.115 47 N HN 0.476 nan 8.380 nan 0.000 0.481 48 L N 3.267 124.529 121.223 0.066 0.000 3.425 48 L HA 0.104 4.443 4.340 -0.002 0.000 0.330 48 L C 1.292 178.186 176.870 0.040 0.000 1.317 48 L CA -0.205 54.670 54.840 0.057 0.000 0.940 48 L CB 0.522 42.626 42.059 0.075 0.000 1.378 48 L HN 0.515 nan 8.230 nan 0.000 0.611 49 S N -1.565 114.155 115.700 0.033 0.000 2.527 49 S HA 0.077 4.546 4.470 -0.002 0.000 0.222 49 S C 0.803 175.414 174.600 0.017 0.000 0.985 49 S CA 0.315 58.531 58.200 0.026 0.000 0.921 49 S CB 0.056 63.270 63.200 0.024 0.000 0.772 49 S HN 0.457 nan 8.310 nan 0.000 0.529 50 S N -0.403 115.305 115.700 0.013 0.000 2.570 50 S HA 0.589 5.057 4.470 -0.002 0.000 0.270 50 S C -2.927 171.672 174.600 -0.002 0.000 1.149 50 S CA -1.234 56.968 58.200 0.005 0.000 0.837 50 S CB 1.365 64.567 63.200 0.004 0.000 1.124 50 S HN -0.101 nan 8.310 nan 0.000 0.465 51 P HA -0.069 nan 4.420 nan 0.000 0.216 51 P C 1.406 178.697 177.300 -0.016 0.000 1.153 51 P CA 1.822 64.910 63.100 -0.019 0.000 0.858 51 P CB -0.207 31.478 31.700 -0.025 0.000 0.789 52 T N -0.636 113.911 114.554 -0.012 0.000 2.708 52 T HA -0.156 4.193 4.350 -0.002 0.000 0.266 52 T C 1.892 176.588 174.700 -0.005 0.000 1.037 52 T CA 1.721 63.815 62.100 -0.010 0.000 1.146 52 T CB -1.019 67.844 68.868 -0.008 0.000 0.865 52 T HN 0.047 nan 8.240 nan 0.000 0.435 53 A N 1.011 123.831 122.820 0.001 0.000 1.908 53 A HA -0.065 4.253 4.320 -0.002 0.000 0.218 53 A C 2.290 179.881 177.584 0.011 0.000 1.181 53 A CA 1.375 53.416 52.037 0.008 0.000 0.627 53 A CB -0.830 18.179 19.000 0.015 0.000 0.818 53 A HN 0.533 nan 8.150 nan 0.000 0.445 54 I N -0.591 119.983 120.570 0.007 0.000 2.179 54 I HA -0.250 3.918 4.170 -0.002 0.000 0.242 54 I C 2.255 178.372 176.117 -0.001 0.000 1.088 54 I CA 1.199 62.504 61.300 0.008 0.000 1.357 54 I CB -0.286 37.710 38.000 -0.007 0.000 1.051 54 I HN 0.266 nan 8.210 nan 0.000 0.409 55 L N 0.187 121.403 121.223 -0.011 0.000 2.275 55 L HA -0.093 4.246 4.340 -0.002 0.000 0.215 55 L C 2.348 179.210 176.870 -0.013 0.000 1.119 55 L CA 1.190 56.019 54.840 -0.017 0.000 0.790 55 L CB -0.662 41.383 42.059 -0.024 0.000 0.919 55 L HN 0.313 nan 8.230 nan 0.000 0.443 56 G N -1.279 107.516 108.800 -0.008 0.000 2.662 56 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.212 56 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.212 56 G C 0.540 175.436 174.900 -0.007 0.000 1.141 56 G CA -0.369 44.725 45.100 -0.009 0.000 0.797 56 G HN 0.337 nan 8.290 nan 0.000 0.531 57 N N 1.237 119.938 118.700 0.002 0.000 2.411 57 N HA 0.121 4.860 4.740 -0.002 0.000 0.265 57 N C -1.375 174.125 175.510 -0.017 0.000 1.266 57 N CA -0.981 52.071 53.050 0.004 0.000 0.889 57 N CB 1.641 40.150 38.487 0.037 0.000 1.069 57 N HN -0.075 nan 8.380 nan 0.000 0.476 58 P HA -0.149 nan 4.420 nan 0.000 0.217 58 P C 1.045 178.281 177.300 -0.105 0.000 1.150 58 P CA 1.315 64.380 63.100 -0.058 0.000 0.832 58 P CB 0.220 31.886 31.700 -0.056 0.000 0.787 59 M N -1.366 118.117 119.600 -0.195 0.000 2.175 59 M HA -0.105 4.374 4.480 -0.002 0.000 0.264 59 M C 1.928 178.028 176.300 -0.334 0.000 1.063 59 M CA 1.427 56.454 55.300 -0.455 0.000 1.119 59 M CB -0.812 31.254 32.600 -0.890 0.000 1.377 59 M HN -0.195 nan 8.290 nan 0.000 0.415 60 V N 0.245 120.137 119.914 -0.037 0.000 2.295 60 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 60 V C 2.375 178.532 176.094 0.104 0.000 1.049 60 V CA 2.026 64.436 62.300 0.183 0.000 1.024 60 V CB -0.770 31.122 31.823 0.113 0.000 0.648 60 V HN 0.454 nan 8.190 nan 0.000 0.447 61 R N 0.057 120.574 120.500 0.028 0.000 2.083 61 R HA -0.173 4.166 4.340 -0.002 0.000 0.237 61 R C 2.283 178.597 176.300 0.023 0.000 1.137 61 R CA 1.807 57.915 56.100 0.013 0.000 0.951 61 R CB -0.523 29.770 30.300 -0.012 0.000 0.851 61 R HN 0.501 nan 8.270 nan 0.000 0.434 62 A N -0.548 122.277 122.820 0.009 0.000 1.898 62 A HA -0.207 4.111 4.320 -0.002 0.000 0.216 62 A C 1.982 179.621 177.584 0.091 0.000 1.181 62 A CA 1.796 53.845 52.037 0.020 0.000 0.620 62 A CB -0.822 18.164 19.000 -0.024 0.000 0.819 62 A HN 0.596 nan 8.150 nan 0.000 0.442 63 H N -0.256 118.850 119.070 0.060 0.000 2.387 63 H HA -0.006 4.548 4.556 -0.003 0.000 0.299 63 H C 2.147 177.572 175.328 0.162 0.000 1.090 63 H CA 1.726 57.885 56.048 0.185 0.000 1.332 63 H CB -0.578 29.443 29.762 0.432 0.000 1.386 63 H HN 0.337 nan 8.280 nan 0.000 0.516 64 G N 0.533 109.395 108.800 0.103 0.000 2.469 64 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.219 64 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.219 64 G C 1.729 176.639 174.900 0.016 0.000 1.150 64 G CA 0.990 46.112 45.100 0.036 0.000 0.763 64 G HN 0.474 nan 8.290 nan 0.000 0.561 65 K N 0.545 120.958 120.400 0.021 0.000 2.026 65 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 65 K C 2.517 179.146 176.600 0.048 0.000 1.048 65 K CA 1.406 57.713 56.287 0.033 0.000 0.929 65 K CB -0.177 32.338 32.500 0.025 0.000 0.713 65 K HN 0.235 nan 8.250 nan 0.000 0.439 66 K N 0.213 120.617 120.400 0.008 0.000 2.063 66 K HA -0.124 4.194 4.320 -0.002 0.000 0.208 66 K C 2.048 178.658 176.600 0.018 0.000 1.048 66 K CA 1.552 57.843 56.287 0.006 0.000 0.928 66 K CB -0.134 32.356 32.500 -0.016 0.000 0.713 66 K HN 0.009 nan 8.250 nan 0.000 0.442 67 V N 1.533 121.422 119.914 -0.041 0.000 2.295 67 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 67 V C 2.192 178.456 176.094 0.284 0.000 1.049 67 V CA 1.425 63.776 62.300 0.084 0.000 1.024 67 V CB -0.366 31.506 31.823 0.081 0.000 0.648 67 V HN 0.219 nan 8.190 nan 0.000 0.447 68 L N -0.129 121.265 121.223 0.286 0.000 2.141 68 L HA -0.104 4.235 4.340 -0.002 0.000 0.209 68 L C 2.475 179.647 176.870 0.504 0.000 1.094 68 L CA 2.113 57.218 54.840 0.442 0.000 0.763 68 L CB -0.915 41.323 42.059 0.299 0.000 0.908 68 L HN 0.351 nan 8.230 nan 0.000 0.437 69 T N -1.990 112.756 114.554 0.320 0.000 2.788 69 T HA -0.182 4.166 4.350 -0.002 0.000 0.268 69 T C 2.107 176.917 174.700 0.183 0.000 1.044 69 T CA 1.488 63.757 62.100 0.281 0.000 1.139 69 T CB -0.252 68.711 68.868 0.159 0.000 0.867 69 T HN 0.374 nan 8.240 nan 0.000 0.454 70 S N 0.225 116.010 115.700 0.141 0.000 2.383 70 S HA -0.065 4.403 4.470 -0.002 0.000 0.229 70 S C 1.658 176.285 174.600 0.045 0.000 1.030 70 S CA 0.962 59.185 58.200 0.038 0.000 1.002 70 S CB -0.537 62.704 63.200 0.068 0.000 0.829 70 S HN 0.484 nan 8.310 nan 0.000 0.467 71 F N 1.425 121.441 119.950 0.109 0.000 2.325 71 F HA 0.149 4.674 4.527 -0.002 0.000 0.299 71 F C 2.460 178.031 175.800 -0.382 0.000 1.090 71 F CA 0.820 58.825 58.000 0.008 0.000 1.392 71 F CB -0.585 38.462 39.000 0.078 0.000 1.053 71 F HN 0.352 nan 8.300 nan 0.000 0.521 72 G N -0.645 107.950 108.800 -0.341 0.000 2.422 72 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.218 72 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.218 72 G C 1.343 176.015 174.900 -0.381 0.000 1.140 72 G CA 0.874 45.515 45.100 -0.765 0.000 0.775 72 G HN 0.196 nan 8.290 nan 0.000 0.545 73 D N 1.098 121.378 120.400 -0.200 0.000 2.144 73 D HA -0.031 4.608 4.640 -0.002 0.000 0.199 73 D C 2.774 178.949 176.300 -0.209 0.000 0.984 73 D CA 1.109 54.989 54.000 -0.201 0.000 0.834 73 D CB -0.254 40.389 40.800 -0.262 0.000 0.955 73 D HN 0.317 nan 8.370 nan 0.000 0.465 74 A N 0.624 123.356 122.820 -0.147 0.000 1.930 74 A HA -0.102 4.217 4.320 -0.002 0.000 0.217 74 A C 2.476 179.942 177.584 -0.198 0.000 1.175 74 A CA 0.883 52.899 52.037 -0.034 0.000 0.627 74 A CB -0.598 18.495 19.000 0.155 0.000 0.815 74 A HN 0.141 nan 8.150 nan 0.000 0.443 75 V N -0.071 119.637 119.914 -0.343 0.000 2.626 75 V HA -0.220 3.898 4.120 -0.002 0.000 0.252 75 V C 2.218 178.118 176.094 -0.324 0.000 1.067 75 V CA 2.282 64.321 62.300 -0.435 0.000 1.081 75 V CB -0.589 30.848 31.823 -0.644 0.000 0.686 75 V HN 0.562 nan 8.190 nan 0.000 0.468 76 K N -0.007 120.241 120.400 -0.252 0.000 2.323 76 K HA 0.092 4.411 4.320 -0.002 0.000 0.197 76 K C 0.465 176.981 176.600 -0.140 0.000 1.043 76 K CA 0.442 56.633 56.287 -0.161 0.000 0.997 76 K CB 0.090 32.523 32.500 -0.112 0.000 0.807 76 K HN 0.382 nan 8.250 nan 0.000 0.497 77 N N 0.756 119.368 118.700 -0.147 0.000 2.598 77 N HA 0.084 4.823 4.740 -0.002 0.000 0.309 77 N C -0.012 175.441 175.510 -0.095 0.000 1.645 77 N CA -0.080 52.909 53.050 -0.103 0.000 0.936 77 N CB 0.701 39.134 38.487 -0.090 0.000 1.323 77 N HN -0.094 nan 8.380 nan 0.000 0.497 78 L N 0.205 121.320 121.223 -0.180 0.000 2.263 78 L HA -0.128 4.211 4.340 -0.002 0.000 0.216 78 L C 0.963 177.837 176.870 0.006 0.000 1.111 78 L CA 1.796 56.480 54.840 -0.261 0.000 0.773 78 L CB -0.010 41.679 42.059 -0.617 0.000 0.906 78 L HN 0.350 nan 8.230 nan 0.000 0.439 79 D N -2.617 117.806 120.400 0.040 0.000 2.449 79 D HA 0.020 4.659 4.640 -0.002 0.000 0.210 79 D C 1.021 177.376 176.300 0.092 0.000 1.094 79 D CA 0.159 54.236 54.000 0.128 0.000 0.846 79 D CB 0.233 41.094 40.800 0.102 0.000 1.003 79 D HN 0.406 nan 8.370 nan 0.000 0.504 80 N N 1.226 119.956 118.700 0.049 0.000 2.380 80 N HA 0.138 4.877 4.740 -0.002 0.000 0.255 80 N C 1.355 176.894 175.510 0.048 0.000 1.158 80 N CA -0.123 52.947 53.050 0.033 0.000 0.878 80 N CB 0.443 38.927 38.487 -0.004 0.000 1.138 80 N HN 0.011 nan 8.380 nan 0.000 0.509 81 I N 0.720 121.354 120.570 0.107 0.000 2.286 81 I HA -0.277 3.891 4.170 -0.002 0.000 0.248 81 I C 2.107 178.349 176.117 0.208 0.000 1.115 81 I CA 0.922 62.335 61.300 0.189 0.000 1.392 81 I CB -0.009 38.125 38.000 0.223 0.000 1.065 81 I HN 0.210 nan 8.210 nan 0.000 0.418 82 K N 0.668 121.144 120.400 0.126 0.000 1.991 82 K HA -0.178 4.140 4.320 -0.002 0.000 0.212 82 K C 1.789 178.425 176.600 0.060 0.000 1.049 82 K CA 1.429 57.769 56.287 0.090 0.000 0.932 82 K CB -0.919 31.610 32.500 0.049 0.000 0.717 82 K HN 0.339 nan 8.250 nan 0.000 0.441 83 N N 0.722 119.435 118.700 0.022 0.000 2.069 83 N HA -0.114 4.624 4.740 -0.002 0.000 0.191 83 N C 1.850 177.323 175.510 -0.062 0.000 1.031 83 N CA 1.608 54.647 53.050 -0.018 0.000 0.852 83 N CB -0.675 37.796 38.487 -0.028 0.000 1.018 83 N HN 0.226 nan 8.380 nan 0.000 0.423 84 T N 0.141 114.632 114.554 -0.104 0.000 2.737 84 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 84 T C 1.171 175.581 174.700 -0.484 0.000 1.040 84 T CA 1.097 63.013 62.100 -0.307 0.000 1.142 84 T CB -0.227 68.400 68.868 -0.403 0.000 0.861 84 T HN 0.208 nan 8.240 nan 0.000 0.456 85 F N 0.094 119.990 119.950 -0.090 0.000 2.653 85 F HA 0.547 5.073 4.527 -0.002 0.000 0.304 85 F C 1.987 177.734 175.800 -0.088 0.000 1.092 85 F CA -0.627 57.308 58.000 -0.108 0.000 1.279 85 F CB -0.335 38.574 39.000 -0.151 0.000 1.044 85 F HN 0.054 nan 8.300 nan 0.000 0.564 86 A N 0.025 122.871 122.820 0.043 0.000 1.892 86 A HA -0.271 4.048 4.320 -0.002 0.000 0.218 86 A C 2.272 179.855 177.584 -0.001 0.000 1.188 86 A CA 2.031 54.072 52.037 0.007 0.000 0.631 86 A CB -0.619 18.369 19.000 -0.019 0.000 0.822 86 A HN 0.404 nan 8.150 nan 0.000 0.447 87 Q N -0.697 119.097 119.800 -0.011 0.000 2.245 87 Q HA 0.007 4.346 4.340 -0.002 0.000 0.201 87 Q C 1.998 178.012 176.000 0.023 0.000 0.955 87 Q CA 0.764 56.561 55.803 -0.009 0.000 0.870 87 Q CB -0.101 28.622 28.738 -0.025 0.000 0.945 87 Q HN 0.724 nan 8.270 nan 0.000 0.461 88 L N -0.056 121.205 121.223 0.064 0.000 2.156 88 L HA -0.116 4.222 4.340 -0.002 0.000 0.208 88 L C 2.585 179.579 176.870 0.208 0.000 1.095 88 L CA 0.874 55.814 54.840 0.166 0.000 0.770 88 L CB -0.374 41.822 42.059 0.228 0.000 0.914 88 L HN 0.187 nan 8.230 nan 0.000 0.439 89 S N -0.133 115.622 115.700 0.092 0.000 2.368 89 S HA -0.197 4.272 4.470 -0.002 0.000 0.225 89 S C 1.806 176.425 174.600 0.031 0.000 1.030 89 S CA 1.395 59.620 58.200 0.040 0.000 0.999 89 S CB -0.042 63.151 63.200 -0.010 0.000 0.844 89 S HN 0.443 nan 8.310 nan 0.000 0.459 90 E N 0.295 120.494 120.200 -0.001 0.000 2.107 90 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 90 E C 2.093 178.670 176.600 -0.038 0.000 0.982 90 E CA 1.066 57.440 56.400 -0.043 0.000 0.809 90 E CB -0.290 29.383 29.700 -0.046 0.000 0.756 90 E HN 0.428 nan 8.360 nan 0.000 0.459 91 L N 0.916 122.131 121.223 -0.012 0.000 1.976 91 L HA -0.195 4.144 4.340 -0.002 0.000 0.209 91 L C 1.994 178.820 176.870 -0.074 0.000 1.071 91 L CA 2.096 56.892 54.840 -0.073 0.000 0.746 91 L CB -0.634 41.350 42.059 -0.125 0.000 0.890 91 L HN 0.067 nan 8.230 nan 0.000 0.432 92 H N -1.771 117.299 119.070 -0.001 0.000 2.389 92 H HA -0.104 4.450 4.556 -0.002 0.000 0.299 92 H C 2.232 177.593 175.328 0.056 0.000 1.081 92 H CA 1.891 57.974 56.048 0.057 0.000 1.345 92 H CB -0.364 29.500 29.762 0.169 0.000 1.393 92 H HN 0.433 nan 8.280 nan 0.000 0.520 93 C N 0.052 119.435 119.300 0.138 0.000 2.544 93 C HA -0.036 4.422 4.460 -0.002 0.000 0.280 93 C C 2.179 177.022 174.990 -0.245 0.000 1.295 93 C CA 0.562 59.575 59.018 -0.009 0.000 1.702 93 C CB -0.106 27.482 27.740 -0.254 0.000 2.090 93 C HN 0.626 nan 8.230 nan 0.000 0.493 94 D N 0.803 121.053 120.400 -0.250 0.000 2.213 94 D HA -0.047 4.592 4.640 -0.002 0.000 0.205 94 D C 2.086 178.151 176.300 -0.392 0.000 0.961 94 D CA 0.897 54.711 54.000 -0.310 0.000 0.853 94 D CB -0.302 40.406 40.800 -0.154 0.000 0.967 94 D HN 0.520 nan 8.370 nan 0.000 0.496 95 K N 0.351 120.597 120.400 -0.256 0.000 2.168 95 K HA 0.161 4.480 4.320 -0.002 0.000 0.201 95 K C 2.269 178.792 176.600 -0.128 0.000 1.049 95 K CA 0.231 56.425 56.287 -0.155 0.000 0.974 95 K CB 0.337 32.785 32.500 -0.087 0.000 0.792 95 K HN 0.166 nan 8.250 nan 0.000 0.463 96 L N -0.315 120.832 121.223 -0.126 0.000 2.408 96 L HA 0.121 4.460 4.340 -0.002 0.000 0.215 96 L C -0.027 176.975 176.870 0.220 0.000 1.081 96 L CA 0.095 54.967 54.840 0.054 0.000 0.840 96 L CB -0.349 41.711 42.059 0.003 0.000 1.002 96 L HN 0.290 nan 8.230 nan 0.000 0.468 97 H N -0.472 118.706 119.070 0.180 0.000 2.826 97 H HA -0.100 4.454 4.556 -0.002 0.000 0.306 97 H C -0.272 175.197 175.328 0.236 0.000 1.235 97 H CA 0.085 56.255 56.048 0.205 0.000 1.150 97 H CB -1.962 27.908 29.762 0.180 0.000 1.409 97 H HN 0.046 nan 8.280 nan 0.000 0.420 98 V N 1.402 121.411 119.914 0.159 0.000 2.488 98 V HA 0.017 4.136 4.120 -0.002 0.000 0.277 98 V C 1.183 177.205 176.094 -0.118 0.000 1.046 98 V CA -0.203 62.034 62.300 -0.104 0.000 0.986 98 V CB 1.752 33.388 31.823 -0.312 0.000 0.989 98 V HN 0.325 nan 8.190 nan 0.000 0.475 99 D N 6.466 126.800 120.400 -0.110 0.000 2.390 99 D HA 0.116 4.755 4.640 -0.002 0.000 0.249 99 D C -1.634 174.331 176.300 -0.559 0.000 1.144 99 D CA -1.475 52.396 54.000 -0.214 0.000 0.880 99 D CB 2.107 42.845 40.800 -0.104 0.000 1.182 99 D HN 0.247 nan 8.370 nan 0.000 0.451 100 P HA -0.173 nan 4.420 nan 0.000 0.218 100 P C 1.005 178.012 177.300 -0.489 0.000 1.146 100 P CA 0.808 63.436 63.100 -0.787 0.000 0.820 100 P CB 0.304 31.778 31.700 -0.377 0.000 0.778 101 E N -0.753 119.264 120.200 -0.305 0.000 2.153 101 E HA -0.157 4.192 4.350 -0.002 0.000 0.194 101 E C 1.641 178.168 176.600 -0.122 0.000 0.988 101 E CA 0.830 57.139 56.400 -0.152 0.000 0.811 101 E CB -0.651 28.984 29.700 -0.108 0.000 0.746 101 E HN 0.365 nan 8.360 nan 0.000 0.466 102 N N 0.083 118.668 118.700 -0.193 0.000 2.309 102 N HA -0.118 4.621 4.740 -0.002 0.000 0.182 102 N C 1.648 177.182 175.510 0.039 0.000 1.018 102 N CA 0.646 53.653 53.050 -0.071 0.000 0.876 102 N CB -0.264 38.193 38.487 -0.050 0.000 0.972 102 N HN 0.153 nan 8.380 nan 0.000 0.434 103 F N 1.686 121.631 119.950 -0.008 0.000 2.186 103 F HA 0.004 4.530 4.527 -0.003 0.000 0.299 103 F C 2.485 178.305 175.800 0.033 0.000 1.090 103 F CA 0.502 58.496 58.000 -0.009 0.000 1.307 103 F CB -0.780 38.187 39.000 -0.055 0.000 1.019 103 F HN 0.008 nan 8.300 nan 0.000 0.489 104 R N 1.397 122.012 120.500 0.192 0.000 2.092 104 R HA -0.122 4.216 4.340 -0.002 0.000 0.231 104 R C 2.069 178.428 176.300 0.098 0.000 1.119 104 R CA 1.347 57.523 56.100 0.127 0.000 0.970 104 R CB -0.865 29.477 30.300 0.068 0.000 0.864 104 R HN 0.328 nan 8.270 nan 0.000 0.440 105 L N 0.694 121.941 121.223 0.040 0.000 2.093 105 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 105 L C 2.531 179.473 176.870 0.120 0.000 1.085 105 L CA 0.547 55.380 54.840 -0.011 0.000 0.755 105 L CB -0.519 41.356 42.059 -0.307 0.000 0.904 105 L HN 0.160 nan 8.230 nan 0.000 0.435 106 L N 0.454 121.770 121.223 0.155 0.000 2.083 106 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 106 L C 2.338 179.311 176.870 0.172 0.000 1.083 106 L CA 2.038 56.991 54.840 0.189 0.000 0.752 106 L CB -1.131 41.070 42.059 0.235 0.000 0.899 106 L HN 0.121 nan 8.230 nan 0.000 0.433 107 G N -1.143 107.773 108.800 0.193 0.000 2.422 107 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.218 107 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.218 107 G C 1.252 176.228 174.900 0.127 0.000 1.146 107 G CA 0.878 46.082 45.100 0.173 0.000 0.769 107 G HN 0.425 nan 8.290 nan 0.000 0.547 108 D N 0.544 121.025 120.400 0.136 0.000 2.149 108 D HA -0.048 4.591 4.640 -0.002 0.000 0.201 108 D C 2.574 178.937 176.300 0.105 0.000 0.972 108 D CA 0.184 54.262 54.000 0.130 0.000 0.835 108 D CB -0.060 40.826 40.800 0.144 0.000 0.966 108 D HN 0.178 nan 8.370 nan 0.000 0.476 109 I N 1.250 121.889 120.570 0.116 0.000 2.226 109 I HA -0.192 3.977 4.170 -0.002 0.000 0.245 109 I C 2.409 178.527 176.117 0.001 0.000 1.100 109 I CA 0.654 61.998 61.300 0.072 0.000 1.374 109 I CB -0.866 37.189 38.000 0.092 0.000 1.057 109 I HN 0.127 nan 8.210 nan 0.000 0.413 110 L N 0.774 121.989 121.223 -0.013 0.000 2.046 110 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 110 L C 2.542 179.328 176.870 -0.140 0.000 1.077 110 L CA 1.844 56.621 54.840 -0.105 0.000 0.747 110 L CB -0.416 41.537 42.059 -0.177 0.000 0.896 110 L HN 0.105 nan 8.230 nan 0.000 0.432 111 I N 0.598 121.140 120.570 -0.046 0.000 2.142 111 I HA -0.304 3.865 4.170 -0.002 0.000 0.240 111 I C 2.737 178.767 176.117 -0.144 0.000 1.078 111 I CA 1.644 62.929 61.300 -0.025 0.000 1.343 111 I CB -1.041 37.057 38.000 0.164 0.000 1.046 111 I HN 0.374 nan 8.210 nan 0.000 0.405 112 I N -0.156 120.380 120.570 -0.058 0.000 2.493 112 I HA -0.135 4.034 4.170 -0.002 0.000 0.254 112 I C 2.187 178.215 176.117 -0.147 0.000 1.160 112 I CA 1.445 62.700 61.300 -0.075 0.000 1.445 112 I CB -0.716 37.277 38.000 -0.012 0.000 1.086 112 I HN -0.105 nan 8.210 nan 0.000 0.433 113 V N 0.969 120.789 119.914 -0.156 0.000 2.427 113 V HA -0.188 3.930 4.120 -0.002 0.000 0.248 113 V C 2.546 178.504 176.094 -0.226 0.000 1.051 113 V CA 1.928 64.128 62.300 -0.167 0.000 1.048 113 V CB -0.653 31.080 31.823 -0.149 0.000 0.666 113 V HN 0.502 nan 8.190 nan 0.000 0.456 114 L N -0.084 120.931 121.223 -0.347 0.000 2.156 114 L HA -0.052 4.286 4.340 -0.002 0.000 0.208 114 L C 2.684 179.262 176.870 -0.486 0.000 1.095 114 L CA 1.213 55.816 54.840 -0.395 0.000 0.770 114 L CB -0.708 40.931 42.059 -0.701 0.000 0.914 114 L HN 0.341 nan 8.230 nan 0.000 0.439 115 A N 0.250 122.645 122.820 -0.708 0.000 1.898 115 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 115 A C 2.492 179.985 177.584 -0.151 0.000 1.181 115 A CA 1.624 53.375 52.037 -0.477 0.000 0.620 115 A CB -0.618 18.250 19.000 -0.221 0.000 0.819 115 A HN 0.369 nan 8.150 nan 0.000 0.442 116 A N -1.858 120.880 122.820 -0.137 0.000 2.067 116 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 116 A C 2.019 179.544 177.584 -0.099 0.000 1.158 116 A CA 1.526 53.510 52.037 -0.088 0.000 0.661 116 A CB -0.751 18.201 19.000 -0.080 0.000 0.801 116 A HN 0.767 nan 8.150 nan 0.000 0.452 117 H N -2.621 116.287 119.070 -0.270 0.000 2.547 117 H HA 0.146 4.700 4.556 -0.003 0.000 0.272 117 H C 0.671 175.596 175.328 -0.671 0.000 0.971 117 H CA 0.822 56.598 56.048 -0.453 0.000 1.245 117 H CB 0.227 29.674 29.762 -0.525 0.000 1.440 117 H HN 0.516 nan 8.280 nan 0.000 0.540 118 F N -0.155 119.692 119.950 -0.171 0.000 2.746 118 F HA 0.370 4.897 4.527 -0.001 0.000 0.313 118 F C 1.498 177.264 175.800 -0.055 0.000 1.095 118 F CA 0.514 58.429 58.000 -0.140 0.000 1.224 118 F CB 0.491 39.458 39.000 -0.056 0.000 1.060 118 F HN 0.241 nan 8.300 nan 0.000 0.584 119 A N 1.082 123.953 122.820 0.085 0.000 5.700 119 A HA -0.412 3.907 4.320 -0.002 0.000 0.288 119 A C 1.641 179.319 177.584 0.157 0.000 2.009 119 A CA 1.613 53.699 52.037 0.082 0.000 0.716 119 A CB -1.479 17.533 19.000 0.020 0.000 1.208 119 A HN 0.352 nan 8.150 nan 0.000 0.371 120 K N 0.120 120.585 120.400 0.107 0.000 2.293 120 K HA -0.217 4.101 4.320 -0.002 0.000 0.204 120 K C 1.912 178.587 176.600 0.125 0.000 1.045 120 K CA 1.845 58.195 56.287 0.104 0.000 0.933 120 K CB -0.183 32.354 32.500 0.063 0.000 0.736 120 K HN 0.656 nan 8.250 nan 0.000 0.463 121 E N 0.295 120.588 120.200 0.156 0.000 2.265 121 E HA -0.167 4.182 4.350 -0.002 0.000 0.196 121 E C 0.008 176.716 176.600 0.180 0.000 0.996 121 E CA 0.425 56.917 56.400 0.154 0.000 0.832 121 E CB 0.030 29.848 29.700 0.197 0.000 0.756 121 E HN 0.145 nan 8.360 nan 0.000 0.491 122 F N 2.789 122.772 119.950 0.056 0.000 2.605 122 F HA 0.121 4.648 4.527 -0.001 0.000 0.352 122 F C 0.167 175.990 175.800 0.038 0.000 1.236 122 F CA -0.329 57.687 58.000 0.027 0.000 1.267 122 F CB -0.451 38.575 39.000 0.044 0.000 1.632 122 F HN -0.144 nan 8.300 nan 0.000 0.639 123 T N 2.127 116.616 114.554 -0.109 0.000 2.766 123 T HA 0.202 4.551 4.350 -0.002 0.000 0.295 123 T C -1.610 172.963 174.700 -0.211 0.000 1.024 123 T CA -1.366 60.670 62.100 -0.107 0.000 1.018 123 T CB 1.162 69.996 68.868 -0.057 0.000 1.002 123 T HN 0.210 nan 8.240 nan 0.000 0.532 124 P HA -0.057 nan 4.420 nan 0.000 0.216 124 P C 1.166 178.397 177.300 -0.116 0.000 1.150 124 P CA 0.933 63.968 63.100 -0.107 0.000 0.837 124 P CB 0.016 31.690 31.700 -0.043 0.000 0.786 125 D N -1.617 118.730 120.400 -0.088 0.000 2.178 125 D HA -0.124 4.515 4.640 -0.002 0.000 0.202 125 D C 1.982 178.236 176.300 -0.076 0.000 0.974 125 D CA 0.778 54.742 54.000 -0.059 0.000 0.841 125 D CB -0.836 39.944 40.800 -0.033 0.000 0.953 125 D HN 0.138 nan 8.370 nan 0.000 0.478 126 C N 0.637 119.848 119.300 -0.149 0.000 2.476 126 C HA -0.078 4.381 4.460 -0.002 0.000 0.278 126 C C 2.685 177.539 174.990 -0.227 0.000 1.274 126 C CA 0.914 59.842 59.018 -0.150 0.000 1.713 126 C CB -0.870 26.723 27.740 -0.245 0.000 2.039 126 C HN 0.344 nan 8.230 nan 0.000 0.484 127 Q N 0.367 119.810 119.800 -0.594 0.000 2.096 127 Q HA -0.168 4.171 4.340 -0.002 0.000 0.204 127 Q C 2.271 178.272 176.000 0.001 0.000 0.982 127 Q CA 2.077 57.620 55.803 -0.434 0.000 0.850 127 Q CB -0.309 28.225 28.738 -0.340 0.000 0.901 127 Q HN 0.727 nan 8.270 nan 0.000 0.422 128 A N 0.751 123.558 122.820 -0.023 0.000 1.908 128 A HA -0.159 4.159 4.320 -0.002 0.000 0.218 128 A C 2.274 179.901 177.584 0.073 0.000 1.181 128 A CA 1.838 53.894 52.037 0.032 0.000 0.627 128 A CB -0.973 18.029 19.000 0.003 0.000 0.818 128 A HN 0.582 nan 8.150 nan 0.000 0.445 129 A N -1.743 121.120 122.820 0.072 0.000 1.898 129 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 129 A C 1.958 179.572 177.584 0.050 0.000 1.181 129 A CA 1.322 53.397 52.037 0.064 0.000 0.620 129 A CB -0.804 18.194 19.000 -0.004 0.000 0.819 129 A HN 0.729 nan 8.150 nan 0.000 0.442 130 W N -0.613 120.751 121.300 0.107 0.000 2.418 130 W HA -0.045 4.614 4.660 -0.001 0.000 0.292 130 W C 2.530 179.144 176.519 0.158 0.000 1.213 130 W CA 1.393 58.832 57.345 0.156 0.000 1.283 130 W CB -0.190 29.408 29.460 0.231 0.000 1.119 130 W HN 0.388 nan 8.180 nan 0.000 0.542 131 Q N 1.089 121.085 119.800 0.327 0.000 2.084 131 Q HA -0.228 4.111 4.340 -0.002 0.000 0.202 131 Q C 2.152 178.256 176.000 0.173 0.000 0.978 131 Q CA 2.146 58.087 55.803 0.229 0.000 0.844 131 Q CB -0.376 28.459 28.738 0.161 0.000 0.898 131 Q HN 0.232 nan 8.270 nan 0.000 0.426 132 K N -0.434 120.048 120.400 0.137 0.000 2.026 132 K HA -0.146 4.172 4.320 -0.002 0.000 0.208 132 K C 1.950 178.650 176.600 0.166 0.000 1.048 132 K CA 1.260 57.596 56.287 0.082 0.000 0.929 132 K CB -0.392 32.119 32.500 0.018 0.000 0.713 132 K HN 0.327 nan 8.250 nan 0.000 0.439 133 L N 1.341 122.721 121.223 0.262 0.000 2.042 133 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 133 L C 2.138 179.162 176.870 0.256 0.000 1.076 133 L CA 1.503 56.512 54.840 0.283 0.000 0.749 133 L CB -0.576 41.452 42.059 -0.052 0.000 0.893 133 L HN 0.148 nan 8.230 nan 0.000 0.432 134 V N 0.119 120.203 119.914 0.282 0.000 2.515 134 V HA -0.216 3.903 4.120 -0.002 0.000 0.250 134 V C 2.768 178.985 176.094 0.205 0.000 1.058 134 V CA 1.455 63.948 62.300 0.321 0.000 1.064 134 V CB -0.432 31.567 31.823 0.293 0.000 0.675 134 V HN 0.451 nan 8.190 nan 0.000 0.461 135 R N -0.951 119.640 120.500 0.152 0.000 2.115 135 R HA -0.065 4.274 4.340 -0.002 0.000 0.226 135 R C 2.165 178.517 176.300 0.086 0.000 1.100 135 R CA 1.084 57.247 56.100 0.105 0.000 0.980 135 R CB -0.188 30.151 30.300 0.064 0.000 0.875 135 R HN 0.392 nan 8.270 nan 0.000 0.445 136 V N 0.144 120.104 119.914 0.076 0.000 2.323 136 V HA -0.191 3.928 4.120 -0.002 0.000 0.244 136 V C 2.254 178.349 176.094 0.003 0.000 1.041 136 V CA 1.410 63.749 62.300 0.064 0.000 1.025 136 V CB -0.150 31.744 31.823 0.117 0.000 0.656 136 V HN 0.105 nan 8.190 nan 0.000 0.451 137 V N 0.355 120.213 119.914 -0.093 0.000 2.343 137 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 137 V C 2.699 178.538 176.094 -0.425 0.000 1.051 137 V CA 2.027 64.051 62.300 -0.460 0.000 1.036 137 V CB -1.079 30.383 31.823 -0.602 0.000 0.654 137 V HN 0.559 nan 8.190 nan 0.000 0.451 138 A N -0.587 122.138 122.820 -0.158 0.000 1.902 138 A HA -0.306 4.013 4.320 -0.002 0.000 0.217 138 A C 2.102 179.692 177.584 0.010 0.000 1.181 138 A CA 2.324 54.320 52.037 -0.067 0.000 0.623 138 A CB -0.857 18.223 19.000 0.133 0.000 0.818 138 A HN 0.729 nan 8.150 nan 0.000 0.443 139 H N -0.163 118.896 119.070 -0.018 0.000 2.353 139 H HA 0.062 4.617 4.556 -0.002 0.000 0.300 139 H C 2.108 177.454 175.328 0.031 0.000 1.090 139 H CA 1.739 57.812 56.048 0.042 0.000 1.327 139 H CB -0.179 29.608 29.762 0.042 0.000 1.383 139 H HN 0.399 nan 8.280 nan 0.000 0.508 140 A N 0.047 122.850 122.820 -0.029 0.000 2.067 140 A HA -0.049 4.270 4.320 -0.002 0.000 0.219 140 A C 2.323 179.820 177.584 -0.144 0.000 1.158 140 A CA 1.208 53.196 52.037 -0.081 0.000 0.661 140 A CB -0.540 18.415 19.000 -0.076 0.000 0.801 140 A HN 0.488 nan 8.150 nan 0.000 0.452 141 L N -1.276 119.796 121.223 -0.252 0.000 2.209 141 L HA 0.067 4.405 4.340 -0.002 0.000 0.207 141 L C 1.933 178.827 176.870 0.041 0.000 1.094 141 L CA 0.620 55.291 54.840 -0.282 0.000 0.790 141 L CB -0.171 41.374 42.059 -0.856 0.000 0.932 141 L HN 0.342 nan 8.230 nan 0.000 0.447 142 A N -0.099 122.818 122.820 0.162 0.000 3.135 142 A HA 0.125 4.443 4.320 -0.002 0.000 0.253 142 A C 1.590 179.356 177.584 0.303 0.000 1.638 142 A CA -0.015 52.268 52.037 0.410 0.000 1.295 142 A CB -0.502 18.619 19.000 0.201 0.000 1.106 142 A HN 0.270 nan 8.150 nan 0.000 0.648 143 R N -0.437 120.178 120.500 0.191 0.000 2.140 143 R HA 0.061 4.400 4.340 -0.002 0.000 0.200 143 R C 1.165 177.460 176.300 -0.008 0.000 1.069 143 R CA 0.345 56.438 56.100 -0.011 0.000 1.088 143 R CB -0.020 30.157 30.300 -0.205 0.000 1.012 143 R HN 0.328 nan 8.270 nan 0.000 0.500 144 K N 0.105 120.401 120.400 -0.173 0.000 2.448 144 K HA -0.188 4.131 4.320 -0.002 0.000 0.200 144 K C 0.985 177.388 176.600 -0.329 0.000 1.045 144 K CA 1.656 57.744 56.287 -0.332 0.000 0.933 144 K CB -0.184 32.032 32.500 -0.473 0.000 0.755 144 K HN 0.350 nan 8.250 nan 0.000 0.481 145 Y N -2.856 117.483 120.300 0.065 0.000 2.453 145 Y HA 0.298 4.847 4.550 -0.002 0.000 0.273 145 Y C 1.144 177.124 175.900 0.133 0.000 1.130 145 Y CA -0.227 57.920 58.100 0.079 0.000 1.271 145 Y CB -0.879 37.621 38.460 0.067 0.000 1.253 145 Y HN -0.004 nan 8.280 nan 0.000 0.512 146 H N 0.000 119.229 119.070 0.265 0.000 2.539 146 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 146 H CA 0.000 56.116 56.048 0.113 0.000 1.023 146 H CB 0.000 29.801 29.762 0.065 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496