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 1out_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTAKDKSVV KAFWGKISGK ADVVGAEALG RMLTAYPQTK TYFSHWADLS DATA SEQUENCE PGSGPVKKHG GIIMGAIGKA VGLMDDLVGG MSALSDLHAF KLRVDPGNFK DATA SEQUENCE ILSHNILVTL AIHFPSDFTP EVHIAVDKFL AAVSAALADK YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.207 63.200 0.011 0.000 0.593 2 L N 4.061 125.305 121.223 0.035 0.000 2.410 2 L HA 0.330 4.670 4.340 -0.000 0.000 0.273 2 L C 1.358 178.240 176.870 0.022 0.000 1.144 2 L CA -0.100 54.764 54.840 0.040 0.000 0.863 2 L CB 0.644 42.740 42.059 0.062 0.000 1.140 2 L HN 0.646 nan 8.230 nan 0.000 0.463 3 T N -0.332 114.231 114.554 0.016 0.000 2.824 3 T HA 0.429 4.779 4.350 -0.000 0.000 0.277 3 T C 1.158 175.860 174.700 0.002 0.000 0.975 3 T CA -0.195 61.909 62.100 0.007 0.000 0.966 3 T CB 1.676 70.546 68.868 0.003 0.000 1.054 3 T HN 0.580 nan 8.240 nan 0.000 0.533 4 A N 0.306 123.125 122.820 -0.002 0.000 1.969 4 A HA -0.019 4.300 4.320 -0.000 0.000 0.218 4 A C 2.321 179.900 177.584 -0.009 0.000 1.169 4 A CA 1.592 53.625 52.037 -0.006 0.000 0.635 4 A CB -0.875 18.122 19.000 -0.006 0.000 0.810 4 A HN 0.930 nan 8.150 nan 0.000 0.445 5 K N -0.184 120.212 120.400 -0.007 0.000 2.026 5 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 5 K C 1.265 177.859 176.600 -0.010 0.000 1.048 5 K CA 1.758 58.040 56.287 -0.008 0.000 0.929 5 K CB -0.331 32.164 32.500 -0.008 0.000 0.713 5 K HN 0.391 nan 8.250 nan 0.000 0.439 6 D N 1.123 121.520 120.400 -0.005 0.000 2.116 6 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 6 D C 1.858 178.145 176.300 -0.022 0.000 0.998 6 D CA 1.512 55.511 54.000 -0.002 0.000 0.836 6 D CB -0.098 40.713 40.800 0.019 0.000 0.951 6 D HN 0.317 nan 8.370 nan 0.000 0.449 7 K N 0.684 121.068 120.400 -0.028 0.000 2.097 7 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 7 K C 2.297 178.862 176.600 -0.058 0.000 1.049 7 K CA 1.354 57.604 56.287 -0.061 0.000 0.933 7 K CB -0.142 32.331 32.500 -0.045 0.000 0.717 7 K HN 0.107 nan 8.250 nan 0.000 0.442 8 S N 0.603 116.285 115.700 -0.030 0.000 2.387 8 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 8 S C 2.160 176.758 174.600 -0.003 0.000 1.026 8 S CA 0.895 59.084 58.200 -0.017 0.000 0.972 8 S CB -0.493 62.702 63.200 -0.010 0.000 0.814 8 S HN 0.032 nan 8.310 nan 0.000 0.477 9 V N 1.844 121.756 119.914 -0.003 0.000 2.295 9 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 9 V C 2.731 178.857 176.094 0.053 0.000 1.049 9 V CA 1.778 64.088 62.300 0.017 0.000 1.024 9 V CB -0.873 30.946 31.823 -0.007 0.000 0.648 9 V HN 0.470 nan 8.190 nan 0.000 0.447 10 V N -0.290 119.625 119.914 0.001 0.000 2.287 10 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 10 V C 2.447 178.576 176.094 0.058 0.000 1.053 10 V CA 2.244 64.538 62.300 -0.010 0.000 1.027 10 V CB -0.715 30.919 31.823 -0.315 0.000 0.646 10 V HN 0.540 nan 8.190 nan 0.000 0.447 11 K N -0.033 120.358 120.400 -0.015 0.000 2.057 11 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 11 K C 2.309 178.957 176.600 0.080 0.000 1.050 11 K CA 1.435 57.733 56.287 0.018 0.000 0.935 11 K CB -0.423 32.061 32.500 -0.027 0.000 0.715 11 K HN 0.475 nan 8.250 nan 0.000 0.439 12 A N 0.815 123.681 122.820 0.077 0.000 1.933 12 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 12 A C 1.972 179.624 177.584 0.112 0.000 1.175 12 A CA 1.162 53.245 52.037 0.077 0.000 0.628 12 A CB -0.595 18.445 19.000 0.066 0.000 0.814 12 A HN 0.349 nan 8.150 nan 0.000 0.444 13 F N -1.092 118.863 119.950 0.008 0.000 2.206 13 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 13 F C 2.131 177.872 175.800 -0.098 0.000 1.090 13 F CA 1.041 59.021 58.000 -0.033 0.000 1.323 13 F CB -0.360 38.649 39.000 0.014 0.000 1.028 13 F HN 0.492 nan 8.300 nan 0.000 0.492 14 W N 1.273 122.462 121.300 -0.185 0.000 2.358 14 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 14 W C 2.333 178.684 176.519 -0.281 0.000 1.208 14 W CA 1.787 58.961 57.345 -0.284 0.000 1.274 14 W CB -0.984 28.380 29.460 -0.160 0.000 1.138 14 W HN 0.175 nan 8.180 nan 0.000 0.515 15 G N 0.704 109.501 108.800 -0.005 0.000 2.442 15 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 15 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 15 G C 1.573 176.354 174.900 -0.199 0.000 1.141 15 G CA 0.996 46.064 45.100 -0.055 0.000 0.763 15 G HN 0.242 nan 8.290 nan 0.000 0.554 16 K N -0.715 119.506 120.400 -0.299 0.000 2.211 16 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 16 K C 2.037 178.278 176.600 -0.599 0.000 1.050 16 K CA 0.532 56.601 56.287 -0.363 0.000 0.945 16 K CB 0.008 32.309 32.500 -0.331 0.000 0.732 16 K HN 0.270 nan 8.250 nan 0.000 0.451 17 I N 0.645 120.635 120.570 -0.966 0.000 3.462 17 I HA -0.128 4.041 4.170 -0.000 0.000 0.290 17 I C 1.857 177.505 176.117 -0.781 0.000 1.236 17 I CA 0.629 61.193 61.300 -1.227 0.000 1.418 17 I CB 0.135 37.012 38.000 -1.871 0.000 1.102 17 I HN 0.024 nan 8.210 nan 0.000 0.441 18 S N 0.273 115.596 115.700 -0.628 0.000 2.407 18 S HA -0.215 4.255 4.470 -0.000 0.000 0.235 18 S C 2.235 176.734 174.600 -0.168 0.000 1.036 18 S CA 1.340 59.352 58.200 -0.313 0.000 1.013 18 S CB -1.528 61.627 63.200 -0.076 0.000 0.820 18 S HN 0.474 nan 8.310 nan 0.000 0.476 19 G N 1.470 110.186 108.800 -0.139 0.000 2.443 19 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.219 19 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.219 19 G C 1.248 176.111 174.900 -0.061 0.000 1.131 19 G CA 0.337 45.395 45.100 -0.071 0.000 0.775 19 G HN 0.483 nan 8.290 nan 0.000 0.547 20 K N 0.631 120.989 120.400 -0.069 0.000 2.498 20 K HA 0.390 4.710 4.320 -0.000 0.000 0.207 20 K C 2.057 178.596 176.600 -0.102 0.000 1.033 20 K CA 0.315 56.566 56.287 -0.060 0.000 1.138 20 K CB 0.935 33.456 32.500 0.035 0.000 0.860 20 K HN 0.215 nan 8.250 nan 0.000 0.490 21 A N 1.397 124.155 122.820 -0.104 0.000 1.972 21 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 21 A C 1.609 179.173 177.584 -0.034 0.000 1.169 21 A CA 1.555 53.549 52.037 -0.073 0.000 0.635 21 A CB -0.092 18.909 19.000 0.002 0.000 0.810 21 A HN 0.143 nan 8.150 nan 0.000 0.446 22 D N -0.475 119.903 120.400 -0.036 0.000 2.117 22 D HA -0.072 4.567 4.640 -0.000 0.000 0.198 22 D C 2.067 178.335 176.300 -0.052 0.000 0.982 22 D CA 1.186 55.168 54.000 -0.030 0.000 0.828 22 D CB -0.273 40.513 40.800 -0.024 0.000 0.967 22 D HN 0.190 nan 8.370 nan 0.000 0.464 23 V N 0.515 120.375 119.914 -0.091 0.000 2.343 23 V HA -0.195 3.924 4.120 -0.000 0.000 0.247 23 V C 2.602 178.595 176.094 -0.168 0.000 1.051 23 V CA 0.990 63.209 62.300 -0.136 0.000 1.036 23 V CB -0.281 31.423 31.823 -0.197 0.000 0.654 23 V HN 0.049 nan 8.190 nan 0.000 0.451 24 V N 0.726 120.527 119.914 -0.189 0.000 2.261 24 V HA -0.185 3.934 4.120 -0.000 0.000 0.246 24 V C 2.638 178.709 176.094 -0.038 0.000 1.047 24 V CA 2.245 64.464 62.300 -0.136 0.000 1.015 24 V CB -1.500 30.264 31.823 -0.099 0.000 0.642 24 V HN 0.601 nan 8.190 nan 0.000 0.446 25 G N -0.277 108.514 108.800 -0.015 0.000 2.459 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 25 G C 1.813 176.720 174.900 0.012 0.000 1.183 25 G CA 1.348 46.455 45.100 0.011 0.000 0.776 25 G HN 0.624 nan 8.290 nan 0.000 0.552 26 A N 0.732 123.550 122.820 -0.003 0.000 1.873 26 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 26 A C 2.217 179.814 177.584 0.022 0.000 1.193 26 A CA 2.295 54.336 52.037 0.006 0.000 0.629 26 A CB -0.621 18.372 19.000 -0.012 0.000 0.826 26 A HN 0.529 nan 8.150 nan 0.000 0.447 27 E N -0.509 119.702 120.200 0.019 0.000 2.150 27 E HA -0.039 4.310 4.350 -0.000 0.000 0.193 27 E C 2.067 178.699 176.600 0.054 0.000 0.985 27 E CA 0.890 57.318 56.400 0.047 0.000 0.814 27 E CB -0.239 29.514 29.700 0.088 0.000 0.752 27 E HN 0.550 nan 8.360 nan 0.000 0.466 28 A N 1.295 124.143 122.820 0.047 0.000 1.930 28 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 28 A C 2.194 179.820 177.584 0.069 0.000 1.175 28 A CA 0.708 52.776 52.037 0.052 0.000 0.627 28 A CB -0.584 18.442 19.000 0.043 0.000 0.815 28 A HN 0.388 nan 8.150 nan 0.000 0.443 29 L N -0.568 120.696 121.223 0.068 0.000 2.017 29 L HA -0.151 4.188 4.340 -0.000 0.000 0.208 29 L C 2.648 179.561 176.870 0.072 0.000 1.073 29 L CA 1.716 56.603 54.840 0.078 0.000 0.745 29 L CB -0.901 41.215 42.059 0.095 0.000 0.894 29 L HN 0.488 nan 8.230 nan 0.000 0.432 30 G N -0.563 108.278 108.800 0.069 0.000 2.446 30 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 30 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 30 G C 1.667 176.616 174.900 0.082 0.000 1.168 30 G CA 0.535 45.676 45.100 0.068 0.000 0.771 30 G HN 0.319 nan 8.290 nan 0.000 0.551 31 R N -0.622 119.932 120.500 0.090 0.000 2.073 31 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 31 R C 2.614 179.029 176.300 0.192 0.000 1.134 31 R CA 1.527 57.697 56.100 0.117 0.000 0.952 31 R CB -0.447 29.914 30.300 0.103 0.000 0.850 31 R HN 0.444 nan 8.270 nan 0.000 0.433 32 M N 0.862 120.579 119.600 0.195 0.000 2.108 32 M HA -0.200 4.280 4.480 -0.000 0.000 0.261 32 M C 1.910 178.365 176.300 0.258 0.000 1.066 32 M CA 1.750 57.209 55.300 0.264 0.000 1.107 32 M CB -0.037 32.655 32.600 0.153 0.000 1.356 32 M HN 0.137 nan 8.290 nan 0.000 0.406 33 L N -0.667 120.648 121.223 0.153 0.000 2.093 33 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 33 L C 2.270 179.209 176.870 0.116 0.000 1.085 33 L CA 1.506 56.420 54.840 0.123 0.000 0.755 33 L CB -0.832 41.262 42.059 0.059 0.000 0.904 33 L HN 0.355 nan 8.230 nan 0.000 0.435 34 T N -0.553 114.062 114.554 0.102 0.000 2.851 34 T HA -0.008 4.342 4.350 -0.000 0.000 0.262 34 T C 1.842 176.560 174.700 0.030 0.000 1.043 34 T CA 1.147 63.285 62.100 0.063 0.000 1.140 34 T CB -0.044 68.856 68.868 0.053 0.000 0.872 34 T HN 0.386 nan 8.240 nan 0.000 0.446 35 A N -0.008 122.834 122.820 0.036 0.000 2.132 35 A HA 0.253 4.573 4.320 -0.000 0.000 0.213 35 A C 0.220 177.549 177.584 -0.426 0.000 1.154 35 A CA 0.277 52.211 52.037 -0.172 0.000 0.753 35 A CB -0.142 18.754 19.000 -0.174 0.000 0.826 35 A HN 0.562 nan 8.150 nan 0.000 0.469 36 Y N -0.377 119.964 120.300 0.069 0.000 2.658 36 Y HA 0.296 4.846 4.550 -0.000 0.000 0.362 36 Y C -1.912 174.030 175.900 0.071 0.000 1.017 36 Y CA -2.256 55.885 58.100 0.069 0.000 1.134 36 Y CB 0.975 39.487 38.460 0.086 0.000 1.144 36 Y HN 0.182 nan 8.280 nan 0.000 0.655 37 P HA -0.220 nan 4.420 nan 0.000 0.228 37 P C 1.149 178.507 177.300 0.097 0.000 1.151 37 P CA 1.224 64.380 63.100 0.093 0.000 0.770 37 P CB 0.314 32.040 31.700 0.044 0.000 0.786 38 Q N 0.693 120.559 119.800 0.110 0.000 2.291 38 Q HA -0.102 4.238 4.340 -0.000 0.000 0.205 38 Q C 1.424 177.499 176.000 0.124 0.000 0.970 38 Q CA 2.013 57.869 55.803 0.088 0.000 0.876 38 Q CB -1.289 27.505 28.738 0.093 0.000 0.935 38 Q HN 0.263 nan 8.270 nan 0.000 0.455 39 T N -2.197 112.480 114.554 0.205 0.000 3.088 39 T HA 0.127 4.477 4.350 -0.000 0.000 0.259 39 T C 1.466 176.380 174.700 0.356 0.000 1.122 39 T CA 0.337 62.628 62.100 0.319 0.000 1.095 39 T CB 0.082 69.142 68.868 0.320 0.000 0.930 39 T HN 0.258 nan 8.240 nan 0.000 0.508 40 K N 1.471 122.004 120.400 0.220 0.000 2.280 40 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 40 K C 2.555 179.213 176.600 0.097 0.000 1.047 40 K CA 1.596 58.001 56.287 0.197 0.000 0.942 40 K CB -0.408 32.155 32.500 0.104 0.000 0.739 40 K HN 0.680 nan 8.250 nan 0.000 0.457 41 T N -1.659 112.870 114.554 -0.042 0.000 2.881 41 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 41 T C 1.582 176.032 174.700 -0.416 0.000 1.068 41 T CA 1.031 62.979 62.100 -0.253 0.000 1.131 41 T CB -0.386 68.257 68.868 -0.375 0.000 0.871 41 T HN 0.196 nan 8.240 nan 0.000 0.479 42 Y N 0.279 120.469 120.300 -0.185 0.000 2.546 42 Y HA 0.362 4.912 4.550 -0.000 0.000 0.287 42 Y C 0.696 176.129 175.900 -0.777 0.000 1.158 42 Y CA -0.488 57.317 58.100 -0.492 0.000 1.307 42 Y CB -0.172 37.858 38.460 -0.715 0.000 1.036 42 Y HN 0.256 nan 8.280 nan 0.000 0.532 43 F N -1.331 118.480 119.950 -0.232 0.000 2.928 43 F HA 0.209 4.736 4.527 -0.000 0.000 0.337 43 F C 1.527 177.141 175.800 -0.311 0.000 1.259 43 F CA -0.537 57.136 58.000 -0.543 0.000 1.267 43 F CB -0.109 38.295 39.000 -0.994 0.000 0.986 43 F HN -0.085 nan 8.300 nan 0.000 0.507 44 S N -2.056 113.571 115.700 -0.122 0.000 2.515 44 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 44 S C 1.331 175.848 174.600 -0.138 0.000 0.987 44 S CA 0.879 59.000 58.200 -0.132 0.000 0.936 44 S CB -0.616 62.456 63.200 -0.214 0.000 0.766 44 S HN 0.511 nan 8.310 nan 0.000 0.528 45 H N -0.507 118.572 119.070 0.016 0.000 2.502 45 H HA 0.226 4.782 4.556 -0.000 0.000 0.283 45 H C 0.023 175.497 175.328 0.244 0.000 1.015 45 H CA 0.418 56.524 56.048 0.096 0.000 1.298 45 H CB -0.107 29.713 29.762 0.096 0.000 1.411 45 H HN 0.387 nan 8.280 nan 0.000 0.556 46 W N 0.941 122.364 121.300 0.205 0.000 2.216 46 W HA 0.307 4.967 4.660 0.000 0.000 0.326 46 W C 1.405 177.982 176.519 0.097 0.000 1.319 46 W CA -0.501 56.934 57.345 0.149 0.000 1.213 46 W CB 0.170 29.723 29.460 0.155 0.000 1.171 46 W HN 0.138 nan 8.180 nan 0.000 0.557 47 A N 1.742 124.737 122.820 0.290 0.000 1.877 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.216 47 A C 0.398 178.072 177.584 0.149 0.000 1.186 47 A CA 1.715 53.850 52.037 0.164 0.000 0.620 47 A CB -0.332 18.723 19.000 0.091 0.000 0.822 47 A HN 0.477 nan 8.150 nan 0.000 0.443 48 D N -1.903 118.593 120.400 0.160 0.000 2.863 48 D HA 0.547 5.186 4.640 -0.000 0.000 0.245 48 D C -0.073 176.347 176.300 0.200 0.000 1.211 48 D CA -0.370 53.708 54.000 0.131 0.000 0.888 48 D CB 1.324 42.161 40.800 0.061 0.000 1.483 48 D HN 0.047 nan 8.370 nan 0.000 0.533 49 L N 1.815 123.155 121.223 0.195 0.000 2.808 49 L HA 0.190 4.530 4.340 -0.000 0.000 0.246 49 L C 0.852 177.803 176.870 0.135 0.000 1.153 49 L CA -0.237 54.740 54.840 0.228 0.000 0.956 49 L CB 0.175 42.353 42.059 0.199 0.000 1.270 49 L HN 0.297 nan 8.230 nan 0.000 0.528 50 S N 0.210 115.966 115.700 0.095 0.000 2.585 50 S HA 0.321 4.791 4.470 -0.000 0.000 0.273 50 S C -2.469 172.162 174.600 0.052 0.000 1.339 50 S CA -1.216 57.022 58.200 0.063 0.000 1.028 50 S CB 0.315 63.542 63.200 0.045 0.000 0.906 50 S HN -0.100 nan 8.310 nan 0.000 0.528 51 P HA 0.270 nan 4.420 nan 0.000 0.266 51 P C 1.041 178.355 177.300 0.023 0.000 1.215 51 P CA 1.047 64.169 63.100 0.037 0.000 0.763 51 P CB 0.164 31.885 31.700 0.036 0.000 0.806 52 G N 2.070 110.878 108.800 0.014 0.000 2.194 52 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 52 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 52 G C 0.391 175.284 174.900 -0.011 0.000 0.987 52 G CA 0.210 45.311 45.100 0.001 0.000 0.635 52 G HN 0.825 nan 8.290 nan 0.000 0.520 53 S N 0.461 116.154 115.700 -0.010 0.000 2.593 53 S HA 0.552 5.022 4.470 -0.000 0.000 0.269 53 S C 1.867 176.419 174.600 -0.080 0.000 1.334 53 S CA 0.679 58.859 58.200 -0.032 0.000 1.015 53 S CB 1.371 64.565 63.200 -0.010 0.000 0.912 53 S HN 1.567 nan 8.310 nan 0.000 0.541 54 G N 2.152 110.891 108.800 -0.100 0.000 2.514 54 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 54 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 54 G C -0.873 173.880 174.900 -0.246 0.000 1.198 54 G CA 0.972 45.991 45.100 -0.136 0.000 0.780 54 G HN 0.679 nan 8.290 nan 0.000 0.565 55 P HA -0.127 nan 4.420 nan 0.000 0.214 55 P C 2.229 179.008 177.300 -0.868 0.000 1.169 55 P CA 1.593 64.161 63.100 -0.887 0.000 0.908 55 P CB -0.493 30.461 31.700 -1.244 0.000 0.791 56 V N 0.548 120.155 119.914 -0.512 0.000 2.231 56 V HA -0.286 3.833 4.120 -0.000 0.000 0.248 56 V C 2.659 178.715 176.094 -0.063 0.000 1.054 56 V CA 2.572 64.789 62.300 -0.139 0.000 1.015 56 V CB -1.282 30.547 31.823 0.010 0.000 0.638 56 V HN 0.122 nan 8.190 nan 0.000 0.444 57 K N 0.705 121.058 120.400 -0.079 0.000 2.063 57 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 57 K C 2.172 178.745 176.600 -0.045 0.000 1.048 57 K CA 1.882 58.141 56.287 -0.047 0.000 0.928 57 K CB -0.401 32.069 32.500 -0.051 0.000 0.713 57 K HN 0.392 nan 8.250 nan 0.000 0.442 58 K N -1.114 119.237 120.400 -0.081 0.000 2.025 58 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 58 K C 2.204 178.823 176.600 0.032 0.000 1.049 58 K CA 1.692 57.955 56.287 -0.040 0.000 0.933 58 K CB -0.300 32.158 32.500 -0.070 0.000 0.714 58 K HN 0.302 nan 8.250 nan 0.000 0.438 59 H N -0.332 118.706 119.070 -0.053 0.000 2.353 59 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 59 H C 1.819 177.225 175.328 0.130 0.000 1.090 59 H CA 2.051 58.169 56.048 0.118 0.000 1.327 59 H CB -0.562 29.412 29.762 0.354 0.000 1.383 59 H HN 0.356 nan 8.280 nan 0.000 0.508 60 G N -0.775 108.047 108.800 0.037 0.000 2.442 60 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 60 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 60 G C 1.949 176.826 174.900 -0.039 0.000 1.141 60 G CA 0.779 45.869 45.100 -0.017 0.000 0.763 60 G HN 0.586 nan 8.290 nan 0.000 0.554 61 G N 0.809 109.594 108.800 -0.025 0.000 2.408 61 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.217 61 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.217 61 G C 1.753 176.643 174.900 -0.017 0.000 1.150 61 G CA 0.659 45.752 45.100 -0.012 0.000 0.776 61 G HN 0.446 nan 8.290 nan 0.000 0.542 62 I N 0.500 121.045 120.570 -0.042 0.000 2.163 62 I HA -0.169 4.000 4.170 -0.000 0.000 0.243 62 I C 2.655 178.730 176.117 -0.070 0.000 1.085 62 I CA 0.965 62.242 61.300 -0.039 0.000 1.347 62 I CB -0.180 37.811 38.000 -0.015 0.000 1.044 62 I HN 0.141 nan 8.210 nan 0.000 0.408 63 I N -0.383 120.088 120.570 -0.165 0.000 2.226 63 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 63 I C 2.582 178.688 176.117 -0.019 0.000 1.100 63 I CA 1.112 62.351 61.300 -0.101 0.000 1.374 63 I CB -0.257 37.672 38.000 -0.119 0.000 1.057 63 I HN 0.260 nan 8.210 nan 0.000 0.413 64 M N 0.563 120.173 119.600 0.017 0.000 2.149 64 M HA -0.131 4.349 4.480 -0.000 0.000 0.261 64 M C 2.352 178.724 176.300 0.120 0.000 1.064 64 M CA 1.809 57.169 55.300 0.100 0.000 1.102 64 M CB -1.756 30.909 32.600 0.107 0.000 1.369 64 M HN 0.329 nan 8.290 nan 0.000 0.408 65 G N -0.312 108.528 108.800 0.066 0.000 2.459 65 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 65 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 65 G C 1.611 176.528 174.900 0.028 0.000 1.183 65 G CA 1.508 46.642 45.100 0.056 0.000 0.776 65 G HN 0.562 nan 8.290 nan 0.000 0.552 66 A N 0.573 123.396 122.820 0.005 0.000 1.908 66 A HA 0.013 4.332 4.320 -0.000 0.000 0.218 66 A C 2.430 179.983 177.584 -0.052 0.000 1.181 66 A CA 1.468 53.490 52.037 -0.024 0.000 0.627 66 A CB -0.371 18.610 19.000 -0.030 0.000 0.818 66 A HN 0.403 nan 8.150 nan 0.000 0.445 67 I N -0.379 120.167 120.570 -0.040 0.000 2.315 67 I HA -0.172 3.998 4.170 -0.000 0.000 0.248 67 I C 2.660 178.684 176.117 -0.155 0.000 1.117 67 I CA 1.051 62.306 61.300 -0.076 0.000 1.404 67 I CB -0.496 37.505 38.000 0.002 0.000 1.071 67 I HN 0.386 nan 8.210 nan 0.000 0.419 68 G N 0.508 109.244 108.800 -0.107 0.000 2.422 68 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 68 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 68 G C 1.746 176.510 174.900 -0.226 0.000 1.146 68 G CA 0.512 45.457 45.100 -0.259 0.000 0.769 68 G HN 0.276 nan 8.290 nan 0.000 0.547 69 K N 0.357 120.697 120.400 -0.100 0.000 2.057 69 K HA -0.004 4.316 4.320 -0.000 0.000 0.207 69 K C 2.925 179.473 176.600 -0.087 0.000 1.049 69 K CA 0.983 57.225 56.287 -0.075 0.000 0.931 69 K CB -0.226 32.249 32.500 -0.041 0.000 0.714 69 K HN 0.263 nan 8.250 nan 0.000 0.440 70 A N 0.855 123.630 122.820 -0.077 0.000 2.024 70 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 70 A C 2.215 179.822 177.584 0.039 0.000 1.164 70 A CA 1.303 53.335 52.037 -0.009 0.000 0.643 70 A CB -0.522 18.462 19.000 -0.026 0.000 0.806 70 A HN 0.100 nan 8.150 nan 0.000 0.451 71 V N -0.240 119.586 119.914 -0.147 0.000 2.407 71 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 71 V C 2.713 178.683 176.094 -0.207 0.000 1.055 71 V CA 1.934 64.017 62.300 -0.362 0.000 1.049 71 V CB -1.268 30.126 31.823 -0.715 0.000 0.662 71 V HN 0.619 nan 8.190 nan 0.000 0.455 72 G N -0.602 108.111 108.800 -0.146 0.000 2.484 72 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.218 72 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.218 72 G C 1.269 176.138 174.900 -0.053 0.000 1.130 72 G CA 0.240 45.287 45.100 -0.088 0.000 0.784 72 G HN 0.519 nan 8.290 nan 0.000 0.543 73 L N 0.423 121.625 121.223 -0.036 0.000 2.685 73 L HA 0.300 4.640 4.340 -0.000 0.000 0.233 73 L C 2.225 179.098 176.870 0.005 0.000 1.173 73 L CA -0.267 54.564 54.840 -0.015 0.000 0.961 73 L CB -0.042 42.009 42.059 -0.015 0.000 1.217 73 L HN 0.180 nan 8.230 nan 0.000 0.478 74 M N -0.309 119.297 119.600 0.010 0.000 2.435 74 M HA -0.205 4.274 4.480 -0.000 0.000 0.262 74 M C 1.144 177.458 176.300 0.023 0.000 1.065 74 M CA 1.399 56.724 55.300 0.041 0.000 1.076 74 M CB -0.276 32.328 32.600 0.008 0.000 1.403 74 M HN 0.259 nan 8.290 nan 0.000 0.454 75 D N 0.197 120.600 120.400 0.004 0.000 2.183 75 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 75 D C 0.165 176.467 176.300 0.004 0.000 0.969 75 D CA 1.225 55.226 54.000 0.002 0.000 0.842 75 D CB 0.075 40.873 40.800 -0.004 0.000 0.957 75 D HN 0.246 nan 8.370 nan 0.000 0.484 76 D N -0.615 119.786 120.400 0.003 0.000 2.527 76 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 76 D C 0.701 176.998 176.300 -0.004 0.000 1.285 76 D CA -0.174 53.826 54.000 0.000 0.000 0.886 76 D CB 0.211 41.011 40.800 -0.000 0.000 1.402 76 D HN -0.138 nan 8.370 nan 0.000 0.528 77 L N 1.351 122.571 121.223 -0.006 0.000 2.068 77 L HA -0.032 4.308 4.340 -0.000 0.000 0.204 77 L C 2.231 179.082 176.870 -0.033 0.000 1.076 77 L CA 0.560 55.386 54.840 -0.024 0.000 0.753 77 L CB -0.177 41.864 42.059 -0.031 0.000 0.910 77 L HN 0.287 nan 8.230 nan 0.000 0.439 78 V N 0.404 120.305 119.914 -0.022 0.000 2.252 78 V HA -0.305 3.815 4.120 -0.000 0.000 0.249 78 V C 2.563 178.654 176.094 -0.005 0.000 1.056 78 V CA 2.309 64.601 62.300 -0.013 0.000 1.022 78 V CB -1.341 30.480 31.823 -0.002 0.000 0.641 78 V HN 0.602 nan 8.190 nan 0.000 0.445 79 G N -0.702 108.098 108.800 -0.001 0.000 2.408 79 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.217 79 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.217 79 G C 1.586 176.485 174.900 -0.002 0.000 1.150 79 G CA 0.851 45.953 45.100 0.003 0.000 0.776 79 G HN 0.614 nan 8.290 nan 0.000 0.542 80 G N 0.549 109.343 108.800 -0.010 0.000 2.402 80 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.216 80 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.216 80 G C 1.646 176.534 174.900 -0.021 0.000 1.162 80 G CA 0.794 45.886 45.100 -0.014 0.000 0.777 80 G HN 0.279 nan 8.290 nan 0.000 0.539 81 M N 1.149 120.729 119.600 -0.034 0.000 2.595 81 M HA 0.234 4.713 4.480 -0.000 0.000 0.248 81 M C 2.428 178.718 176.300 -0.018 0.000 1.119 81 M CA -0.093 55.179 55.300 -0.048 0.000 1.079 81 M CB -0.532 32.014 32.600 -0.089 0.000 1.472 81 M HN 0.208 nan 8.290 nan 0.000 0.501 82 S N 1.438 117.139 115.700 0.003 0.000 2.393 82 S HA -0.251 4.219 4.470 -0.000 0.000 0.235 82 S C 1.997 176.624 174.600 0.044 0.000 1.061 82 S CA 2.151 60.367 58.200 0.027 0.000 1.129 82 S CB -0.072 63.145 63.200 0.028 0.000 1.011 82 S HN 0.594 nan 8.310 nan 0.000 0.436 83 A N 0.739 123.584 122.820 0.041 0.000 1.969 83 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 83 A C 2.127 179.755 177.584 0.073 0.000 1.169 83 A CA 1.146 53.216 52.037 0.056 0.000 0.635 83 A CB -0.541 18.485 19.000 0.043 0.000 0.810 83 A HN 0.541 nan 8.150 nan 0.000 0.445 84 L N -0.367 120.895 121.223 0.065 0.000 2.240 84 L HA -0.051 4.288 4.340 -0.000 0.000 0.211 84 L C 2.584 179.564 176.870 0.183 0.000 1.106 84 L CA 1.894 56.807 54.840 0.123 0.000 0.793 84 L CB -0.609 41.481 42.059 0.052 0.000 0.927 84 L HN 0.520 nan 8.230 nan 0.000 0.446 85 S N -0.432 115.318 115.700 0.083 0.000 2.345 85 S HA -0.201 4.269 4.470 -0.000 0.000 0.220 85 S C 1.630 176.243 174.600 0.023 0.000 1.031 85 S CA 1.395 59.645 58.200 0.083 0.000 0.996 85 S CB -0.109 63.127 63.200 0.059 0.000 0.882 85 S HN 0.439 nan 8.310 nan 0.000 0.445 86 D N 1.048 121.480 120.400 0.053 0.000 2.116 86 D HA -0.129 4.510 4.640 -0.000 0.000 0.193 86 D C 2.000 178.329 176.300 0.047 0.000 0.998 86 D CA 1.342 55.405 54.000 0.106 0.000 0.836 86 D CB -0.324 40.594 40.800 0.198 0.000 0.951 86 D HN 0.356 nan 8.370 nan 0.000 0.449 87 L N 0.365 121.626 121.223 0.063 0.000 2.017 87 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 87 L C 2.273 179.075 176.870 -0.114 0.000 1.073 87 L CA 1.720 56.565 54.840 0.008 0.000 0.745 87 L CB -0.354 41.728 42.059 0.037 0.000 0.894 87 L HN 0.097 nan 8.230 nan 0.000 0.432 88 H N -0.669 118.361 119.070 -0.067 0.000 2.395 88 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 88 H C 2.186 177.315 175.328 -0.332 0.000 1.070 88 H CA 1.467 57.498 56.048 -0.028 0.000 1.356 88 H CB -0.001 29.893 29.762 0.221 0.000 1.401 88 H HN 0.478 nan 8.280 nan 0.000 0.524 89 A N -0.150 122.286 122.820 -0.639 0.000 1.897 89 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 89 A C 1.318 178.192 177.584 -1.182 0.000 1.181 89 A CA 1.353 52.481 52.037 -1.515 0.000 0.620 89 A CB -0.287 17.637 19.000 -1.792 0.000 0.821 89 A HN 0.324 nan 8.150 nan 0.000 0.443 90 F N -1.197 118.614 119.950 -0.232 0.000 2.694 90 F HA 0.286 4.813 4.527 -0.000 0.000 0.292 90 F C 1.913 177.649 175.800 -0.106 0.000 1.121 90 F CA 0.586 58.499 58.000 -0.146 0.000 1.352 90 F CB 0.194 39.133 39.000 -0.101 0.000 1.107 90 F HN -0.006 nan 8.300 nan 0.000 0.597 91 K N 0.405 120.811 120.400 0.010 0.000 2.161 91 K HA 0.244 4.564 4.320 -0.000 0.000 0.205 91 K C 1.848 178.411 176.600 -0.061 0.000 1.035 91 K CA 0.788 57.067 56.287 -0.014 0.000 0.970 91 K CB -0.573 31.910 32.500 -0.028 0.000 0.866 91 K HN 0.043 nan 8.250 nan 0.000 0.461 92 L N 0.533 121.680 121.223 -0.127 0.000 2.131 92 L HA 0.082 4.421 4.340 -0.000 0.000 0.206 92 L C -0.072 176.756 176.870 -0.070 0.000 1.087 92 L CA 0.131 54.890 54.840 -0.136 0.000 0.767 92 L CB -0.228 41.671 42.059 -0.266 0.000 0.917 92 L HN 0.195 nan 8.230 nan 0.000 0.441 93 R N -0.070 120.374 120.500 -0.092 0.000 3.267 93 R HA -0.124 4.216 4.340 -0.000 0.000 0.254 93 R C -0.775 175.569 176.300 0.074 0.000 0.993 93 R CA 0.156 56.239 56.100 -0.028 0.000 0.670 93 R CB -2.796 27.509 30.300 0.009 0.000 1.125 93 R HN 0.125 nan 8.270 nan 0.000 0.434 94 V N 1.258 121.176 119.914 0.007 0.000 2.432 94 V HA 0.031 4.151 4.120 -0.000 0.000 0.271 94 V C 1.094 177.081 176.094 -0.179 0.000 1.046 94 V CA -0.403 61.718 62.300 -0.298 0.000 0.945 94 V CB 1.404 32.978 31.823 -0.414 0.000 0.992 94 V HN 0.253 nan 8.190 nan 0.000 0.471 95 D N 7.165 127.479 120.400 -0.143 0.000 2.531 95 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 95 D C -1.419 174.553 176.300 -0.547 0.000 1.144 95 D CA -0.765 53.123 54.000 -0.186 0.000 0.869 95 D CB 1.313 42.085 40.800 -0.046 0.000 1.160 95 D HN 0.288 nan 8.370 nan 0.000 0.484 96 P HA -0.104 nan 4.420 nan 0.000 0.217 96 P C 1.350 178.241 177.300 -0.681 0.000 1.148 96 P CA 1.160 63.664 63.100 -0.993 0.000 0.828 96 P CB 0.047 31.325 31.700 -0.703 0.000 0.783 97 G N -0.261 108.309 108.800 -0.383 0.000 2.479 97 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.220 97 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.220 97 G C 1.466 176.245 174.900 -0.202 0.000 1.115 97 G CA 0.527 45.497 45.100 -0.217 0.000 0.757 97 G HN 0.287 nan 8.290 nan 0.000 0.560 98 N N 0.120 118.640 118.700 -0.300 0.000 2.453 98 N HA -0.049 4.690 4.740 -0.000 0.000 0.183 98 N C 1.593 177.058 175.510 -0.076 0.000 1.041 98 N CA 0.522 53.464 53.050 -0.180 0.000 0.900 98 N CB -0.223 38.144 38.487 -0.200 0.000 0.961 98 N HN 0.242 nan 8.380 nan 0.000 0.443 99 F N 1.829 121.722 119.950 -0.095 0.000 2.171 99 F HA -0.036 4.490 4.527 -0.000 0.000 0.300 99 F C 2.158 177.911 175.800 -0.079 0.000 1.090 99 F CA 0.701 58.642 58.000 -0.099 0.000 1.293 99 F CB -0.477 38.439 39.000 -0.141 0.000 1.013 99 F HN -0.023 nan 8.300 nan 0.000 0.486 100 K N 0.067 120.518 120.400 0.086 0.000 2.217 100 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 100 K C 2.056 178.659 176.600 0.004 0.000 1.051 100 K CA 0.939 57.250 56.287 0.039 0.000 0.952 100 K CB -0.152 32.352 32.500 0.006 0.000 0.736 100 K HN 0.238 nan 8.250 nan 0.000 0.453 101 I N 1.095 121.632 120.570 -0.054 0.000 2.252 101 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 101 I C 2.344 178.401 176.117 -0.100 0.000 1.102 101 I CA 1.051 62.238 61.300 -0.188 0.000 1.385 101 I CB -0.260 37.600 38.000 -0.234 0.000 1.064 101 I HN 0.182 nan 8.210 nan 0.000 0.414 102 L N 0.363 121.591 121.223 0.009 0.000 2.012 102 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 102 L C 2.783 179.680 176.870 0.045 0.000 1.073 102 L CA 1.681 56.553 54.840 0.053 0.000 0.748 102 L CB -0.222 41.902 42.059 0.109 0.000 0.891 102 L HN 0.243 nan 8.230 nan 0.000 0.431 103 S N -1.101 114.632 115.700 0.055 0.000 2.359 103 S HA -0.333 4.137 4.470 -0.000 0.000 0.223 103 S C 1.790 176.436 174.600 0.077 0.000 1.039 103 S CA 1.862 60.099 58.200 0.062 0.000 1.042 103 S CB -0.615 62.623 63.200 0.064 0.000 0.915 103 S HN 0.638 nan 8.310 nan 0.000 0.439 104 H N 2.280 121.348 119.070 -0.004 0.000 2.352 104 H HA -0.014 4.542 4.556 -0.000 0.000 0.299 104 H C 1.920 177.254 175.328 0.011 0.000 1.097 104 H CA 1.938 57.991 56.048 0.008 0.000 1.311 104 H CB -0.341 29.398 29.762 -0.038 0.000 1.377 104 H HN 0.267 nan 8.280 nan 0.000 0.504 105 N N 0.023 118.673 118.700 -0.083 0.000 2.381 105 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 105 N C 1.934 177.398 175.510 -0.076 0.000 1.025 105 N CA 1.257 54.259 53.050 -0.081 0.000 0.888 105 N CB 0.072 38.589 38.487 0.050 0.000 0.965 105 N HN 0.465 nan 8.380 nan 0.000 0.438 106 I N 1.015 121.561 120.570 -0.040 0.000 2.286 106 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 106 I C 2.136 178.201 176.117 -0.086 0.000 1.104 106 I CA 0.684 61.978 61.300 -0.009 0.000 1.397 106 I CB -0.056 37.982 38.000 0.062 0.000 1.072 106 I HN 0.032 nan 8.210 nan 0.000 0.417 107 L N -0.335 120.807 121.223 -0.136 0.000 2.046 107 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 107 L C 2.598 179.208 176.870 -0.434 0.000 1.077 107 L CA 0.977 55.642 54.840 -0.290 0.000 0.747 107 L CB -0.722 41.261 42.059 -0.127 0.000 0.896 107 L HN 0.076 nan 8.230 nan 0.000 0.432 108 V N -0.233 119.478 119.914 -0.337 0.000 2.287 108 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 108 V C 2.576 178.555 176.094 -0.191 0.000 1.053 108 V CA 2.509 64.653 62.300 -0.259 0.000 1.027 108 V CB -0.911 30.777 31.823 -0.225 0.000 0.646 108 V HN 0.507 nan 8.190 nan 0.000 0.447 109 T N 0.280 114.762 114.554 -0.121 0.000 2.821 109 T HA -0.090 4.259 4.350 -0.000 0.000 0.267 109 T C 1.882 176.608 174.700 0.043 0.000 1.046 109 T CA 1.377 63.481 62.100 0.006 0.000 1.139 109 T CB -0.278 68.627 68.868 0.063 0.000 0.871 109 T HN 0.302 nan 8.240 nan 0.000 0.454 110 L N 0.859 122.022 121.223 -0.099 0.000 2.017 110 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 110 L C 3.112 179.874 176.870 -0.181 0.000 1.073 110 L CA 1.248 56.058 54.840 -0.051 0.000 0.745 110 L CB -0.759 41.128 42.059 -0.287 0.000 0.894 110 L HN 0.245 nan 8.230 nan 0.000 0.432 111 A N 0.279 122.784 122.820 -0.526 0.000 1.908 111 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 111 A C 2.231 179.752 177.584 -0.105 0.000 1.181 111 A CA 1.708 53.585 52.037 -0.266 0.000 0.627 111 A CB -0.687 18.194 19.000 -0.197 0.000 0.818 111 A HN 0.356 nan 8.150 nan 0.000 0.445 112 I N -1.433 119.037 120.570 -0.166 0.000 2.142 112 I HA -0.232 3.938 4.170 -0.000 0.000 0.240 112 I C 2.398 178.284 176.117 -0.386 0.000 1.078 112 I CA 1.412 62.559 61.300 -0.256 0.000 1.343 112 I CB -0.447 37.353 38.000 -0.333 0.000 1.046 112 I HN 0.424 nan 8.210 nan 0.000 0.405 113 H N -0.752 118.142 119.070 -0.293 0.000 2.512 113 H HA 0.065 4.620 4.556 -0.000 0.000 0.279 113 H C 0.083 174.828 175.328 -0.972 0.000 0.999 113 H CA 0.948 56.603 56.048 -0.654 0.000 1.283 113 H CB 0.390 29.633 29.762 -0.865 0.000 1.421 113 H HN 0.259 nan 8.280 nan 0.000 0.554 114 F N 0.236 120.236 119.950 0.083 0.000 2.576 114 F HA 0.251 4.778 4.527 -0.001 0.000 0.365 114 F C -1.792 174.111 175.800 0.172 0.000 1.506 114 F CA -1.939 56.139 58.000 0.130 0.000 1.113 114 F CB 1.098 40.225 39.000 0.213 0.000 1.293 114 F HN -0.074 nan 8.300 nan 0.000 0.540 115 P HA -0.145 nan 4.420 nan 0.000 0.218 115 P C 1.526 178.938 177.300 0.187 0.000 1.148 115 P CA 1.387 64.584 63.100 0.162 0.000 0.822 115 P CB 0.461 32.197 31.700 0.060 0.000 0.784 116 S N -0.641 115.164 115.700 0.176 0.000 2.406 116 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 116 S C 1.542 176.251 174.600 0.182 0.000 1.030 116 S CA 0.865 59.154 58.200 0.147 0.000 0.958 116 S CB -0.504 62.766 63.200 0.117 0.000 0.811 116 S HN 0.197 nan 8.310 nan 0.000 0.489 117 D N 0.053 120.626 120.400 0.288 0.000 2.289 117 D HA 0.041 4.681 4.640 -0.000 0.000 0.207 117 D C 0.124 176.610 176.300 0.310 0.000 0.966 117 D CA 0.425 54.632 54.000 0.345 0.000 0.868 117 D CB 0.000 41.105 40.800 0.509 0.000 0.943 117 D HN 0.308 nan 8.370 nan 0.000 0.514 118 F N 3.050 123.081 119.950 0.135 0.000 2.573 118 F HA 0.110 4.636 4.527 -0.000 0.000 0.349 118 F C 0.781 176.544 175.800 -0.062 0.000 1.213 118 F CA -0.622 57.325 58.000 -0.089 0.000 1.300 118 F CB -0.313 38.684 39.000 -0.006 0.000 1.661 118 F HN -0.289 nan 8.300 nan 0.000 0.616 119 T N 1.450 115.841 114.554 -0.272 0.000 2.754 119 T HA 0.289 4.639 4.350 -0.000 0.000 0.286 119 T C -1.676 172.814 174.700 -0.350 0.000 0.997 119 T CA -1.568 60.403 62.100 -0.216 0.000 0.982 119 T CB 1.170 69.966 68.868 -0.120 0.000 1.027 119 T HN 0.134 nan 8.240 nan 0.000 0.529 120 P HA -0.079 nan 4.420 nan 0.000 0.215 120 P C 1.310 178.500 177.300 -0.183 0.000 1.157 120 P CA 1.161 64.165 63.100 -0.159 0.000 0.874 120 P CB 0.006 31.646 31.700 -0.100 0.000 0.790 121 E N -0.866 119.239 120.200 -0.159 0.000 2.077 121 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 121 E C 2.021 178.520 176.600 -0.169 0.000 0.989 121 E CA 0.916 57.238 56.400 -0.131 0.000 0.800 121 E CB -1.181 28.463 29.700 -0.093 0.000 0.746 121 E HN 0.010 nan 8.360 nan 0.000 0.452 122 V N 0.382 120.131 119.914 -0.275 0.000 2.427 122 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 122 V C 2.167 178.013 176.094 -0.412 0.000 1.051 122 V CA 2.076 64.141 62.300 -0.391 0.000 1.048 122 V CB -0.503 30.934 31.823 -0.644 0.000 0.666 122 V HN 0.411 nan 8.190 nan 0.000 0.456 123 H N -0.345 118.293 119.070 -0.721 0.000 2.267 123 H HA -0.217 4.339 4.556 -0.000 0.000 0.297 123 H C 2.400 177.607 175.328 -0.202 0.000 1.080 123 H CA 2.302 57.960 56.048 -0.650 0.000 1.278 123 H CB 0.063 29.455 29.762 -0.618 0.000 1.365 123 H HN 0.378 nan 8.280 nan 0.000 0.489 124 I N 0.302 120.848 120.570 -0.040 0.000 2.179 124 I HA -0.264 3.905 4.170 -0.000 0.000 0.242 124 I C 2.496 178.631 176.117 0.030 0.000 1.088 124 I CA 1.357 62.633 61.300 -0.040 0.000 1.357 124 I CB -0.379 37.568 38.000 -0.088 0.000 1.051 124 I HN 0.458 nan 8.210 nan 0.000 0.409 125 A N 0.015 122.842 122.820 0.011 0.000 1.877 125 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 125 A C 2.292 179.957 177.584 0.134 0.000 1.186 125 A CA 2.036 54.101 52.037 0.047 0.000 0.620 125 A CB -1.125 17.878 19.000 0.004 0.000 0.822 125 A HN 0.359 nan 8.150 nan 0.000 0.443 126 V N 0.488 120.499 119.914 0.162 0.000 2.515 126 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 126 V C 2.306 178.602 176.094 0.337 0.000 1.058 126 V CA 2.373 64.866 62.300 0.320 0.000 1.064 126 V CB -0.719 31.308 31.823 0.340 0.000 0.675 126 V HN 0.678 nan 8.190 nan 0.000 0.461 127 D N 0.110 120.670 120.400 0.266 0.000 2.117 127 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 127 D C 2.247 178.643 176.300 0.160 0.000 0.987 127 D CA 1.357 55.495 54.000 0.229 0.000 0.829 127 D CB -0.057 40.887 40.800 0.240 0.000 0.961 127 D HN 0.323 nan 8.370 nan 0.000 0.460 128 K N -0.915 119.575 120.400 0.149 0.000 2.057 128 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 128 K C 2.052 178.736 176.600 0.140 0.000 1.049 128 K CA 0.932 57.287 56.287 0.114 0.000 0.931 128 K CB -0.337 32.219 32.500 0.094 0.000 0.714 128 K HN 0.191 nan 8.250 nan 0.000 0.440 129 F N 1.609 121.577 119.950 0.030 0.000 2.186 129 F HA -0.114 4.412 4.527 -0.000 0.000 0.299 129 F C 1.573 177.370 175.800 -0.004 0.000 1.090 129 F CA 1.175 59.179 58.000 0.006 0.000 1.307 129 F CB -0.116 38.894 39.000 0.017 0.000 1.019 129 F HN -0.092 nan 8.300 nan 0.000 0.489 130 L N -0.238 120.908 121.223 -0.127 0.000 2.156 130 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 130 L C 2.764 179.518 176.870 -0.194 0.000 1.095 130 L CA 0.950 55.628 54.840 -0.269 0.000 0.770 130 L CB -1.051 40.990 42.059 -0.031 0.000 0.914 130 L HN 0.258 nan 8.230 nan 0.000 0.439 131 A N 0.093 122.869 122.820 -0.072 0.000 1.930 131 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 131 A C 2.484 180.015 177.584 -0.090 0.000 1.175 131 A CA 1.567 53.575 52.037 -0.049 0.000 0.627 131 A CB -0.518 18.482 19.000 0.001 0.000 0.815 131 A HN 0.382 nan 8.150 nan 0.000 0.443 132 A N -0.676 122.082 122.820 -0.104 0.000 1.969 132 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 132 A C 2.152 179.623 177.584 -0.189 0.000 1.169 132 A CA 1.545 53.520 52.037 -0.103 0.000 0.635 132 A CB -0.674 18.306 19.000 -0.034 0.000 0.810 132 A HN 0.340 nan 8.150 nan 0.000 0.445 133 V N -0.141 119.567 119.914 -0.343 0.000 2.427 133 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 133 V C 2.749 178.632 176.094 -0.352 0.000 1.051 133 V CA 2.169 64.232 62.300 -0.395 0.000 1.048 133 V CB -0.657 30.816 31.823 -0.583 0.000 0.666 133 V HN 0.557 nan 8.190 nan 0.000 0.456 134 S N 0.576 116.097 115.700 -0.298 0.000 2.348 134 S HA -0.199 4.270 4.470 -0.000 0.000 0.221 134 S C 2.278 176.803 174.600 -0.124 0.000 1.033 134 S CA 1.506 59.562 58.200 -0.240 0.000 1.010 134 S CB -0.588 62.590 63.200 -0.038 0.000 0.891 134 S HN 0.650 nan 8.310 nan 0.000 0.442 135 A N 1.660 124.428 122.820 -0.087 0.000 1.908 135 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 135 A C 2.359 179.910 177.584 -0.055 0.000 1.181 135 A CA 1.910 53.916 52.037 -0.051 0.000 0.627 135 A CB -1.141 17.834 19.000 -0.043 0.000 0.818 135 A HN 0.537 nan 8.150 nan 0.000 0.445 136 A N -0.596 122.167 122.820 -0.095 0.000 1.902 136 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 136 A C 2.178 179.718 177.584 -0.073 0.000 1.181 136 A CA 1.451 53.440 52.037 -0.080 0.000 0.623 136 A CB -0.519 18.413 19.000 -0.113 0.000 0.818 136 A HN 0.472 nan 8.150 nan 0.000 0.443 137 L N -1.029 120.099 121.223 -0.157 0.000 2.109 137 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 137 L C 2.946 179.888 176.870 0.119 0.000 1.086 137 L CA 0.923 55.665 54.840 -0.163 0.000 0.760 137 L CB -0.330 41.355 42.059 -0.624 0.000 0.910 137 L HN 0.441 nan 8.230 nan 0.000 0.437 138 A N -0.776 122.103 122.820 0.099 0.000 2.067 138 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 138 A C 1.796 179.473 177.584 0.154 0.000 1.156 138 A CA 1.372 53.442 52.037 0.054 0.000 0.683 138 A CB -0.448 18.520 19.000 -0.053 0.000 0.808 138 A HN 0.390 nan 8.150 nan 0.000 0.455 139 D N 0.254 120.720 120.400 0.110 0.000 2.170 139 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 139 D C 1.444 177.823 176.300 0.132 0.000 1.004 139 D CA 1.490 55.546 54.000 0.094 0.000 0.860 139 D CB 0.129 40.963 40.800 0.056 0.000 0.931 139 D HN 0.267 nan 8.370 nan 0.000 0.448 140 K N -0.520 119.973 120.400 0.156 0.000 2.417 140 K HA -0.006 4.314 4.320 -0.000 0.000 0.196 140 K C 1.100 177.727 176.600 0.044 0.000 1.023 140 K CA -0.091 56.267 56.287 0.119 0.000 1.122 140 K CB -0.068 32.487 32.500 0.092 0.000 0.850 140 K HN 0.364 nan 8.250 nan 0.000 0.521 141 Y N 2.110 122.359 120.300 -0.085 0.000 2.224 141 Y HA -0.214 4.335 4.550 -0.000 0.000 0.289 141 Y C 1.341 177.224 175.900 -0.029 0.000 1.146 141 Y CA 1.216 59.231 58.100 -0.140 0.000 1.182 141 Y CB 0.208 38.619 38.460 -0.082 0.000 0.983 141 Y HN 0.179 nan 8.280 nan 0.000 0.524 142 R N 0.000 120.610 120.500 0.184 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 142 R CA 0.000 56.190 56.100 0.150 0.000 0.921 142 R CB 0.000 30.377 30.300 0.129 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535