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 2xso_1_B DATA FIRST_RESID 6 DATA SEQUENCE PHFFKTFEWP SKAAGLELQN EIEQFYYREA QLLDHRAYEA WFALLDKDIH DATA SEQUENCE YFMPLRTNRM IREGELEYSG DQDLAHFDET HETMYGRIRK VTSDVGWAEN DATA SEQUENCE PPSRTRHLVS NVIVKETATP DTFEVNSAFI LYRNRLERQV DIFAGERRDV DATA SEQUENCE LRRADNNLGF SIAKRTILLD ASTLLSNNLS MFF 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.415 177.300 0.192 0.000 1.155 6 P CA 0.000 63.196 63.100 0.160 0.000 0.800 6 P CB 0.000 31.790 31.700 0.149 0.000 0.726 7 H N 2.281 121.385 119.070 0.058 0.000 3.204 7 H HA -0.124 4.438 4.556 0.009 0.000 0.278 7 H C -1.284 173.996 175.328 -0.080 0.000 0.879 7 H CA 0.893 56.895 56.048 -0.077 0.000 1.410 7 H CB 0.343 29.969 29.762 -0.227 0.000 1.322 7 H HN 0.265 nan 8.280 nan 0.000 0.544 8 F N 6.944 126.463 119.950 -0.719 0.000 2.421 8 F HA 0.334 4.866 4.527 0.008 0.000 0.337 8 F C -1.463 173.824 175.800 -0.855 0.000 1.105 8 F CA -1.393 56.339 58.000 -0.448 0.000 1.049 8 F CB 0.529 39.464 39.000 -0.109 0.000 1.139 8 F HN 0.342 nan 8.300 nan 0.000 0.479 9 F N 5.290 124.589 119.950 -1.086 0.000 2.385 9 F HA 0.472 5.004 4.527 0.009 0.000 0.360 9 F C 0.008 175.265 175.800 -0.904 0.000 1.122 9 F CA -0.597 56.888 58.000 -0.858 0.000 1.090 9 F CB 1.109 39.685 39.000 -0.706 0.000 1.150 9 F HN 0.355 nan 8.300 nan 0.000 0.472 10 K N 0.452 120.567 120.400 -0.475 0.000 2.240 10 K HA 0.463 4.789 4.320 0.010 0.000 0.237 10 K C -0.145 176.416 176.600 -0.065 0.000 1.027 10 K CA -0.898 55.203 56.287 -0.310 0.000 0.937 10 K CB 0.411 32.770 32.500 -0.236 0.000 1.171 10 K HN 0.442 nan 8.250 nan 0.000 0.479 11 T N 1.748 116.298 114.554 -0.006 0.000 2.777 11 T HA -0.142 4.214 4.350 0.010 0.000 0.273 11 T C -0.073 174.680 174.700 0.088 0.000 1.016 11 T CA 0.347 62.496 62.100 0.083 0.000 1.156 11 T CB -0.423 68.472 68.868 0.046 0.000 1.019 11 T HN 0.285 nan 8.240 nan 0.000 0.503 12 F N 3.028 123.022 119.950 0.072 0.000 2.623 12 F HA 0.030 4.563 4.527 0.010 0.000 0.383 12 F C 1.032 176.825 175.800 -0.012 0.000 1.077 12 F CA -0.368 57.682 58.000 0.083 0.000 1.268 12 F CB 0.213 39.318 39.000 0.175 0.000 1.053 12 F HN 0.572 nan 8.300 nan 0.000 0.571 13 E N 7.440 127.201 120.200 -0.731 0.000 1.852 13 E HA 0.017 4.373 4.350 0.010 0.000 0.276 13 E C -0.934 175.264 176.600 -0.670 0.000 1.163 13 E CA -0.370 55.615 56.400 -0.692 0.000 1.117 13 E CB -0.088 29.298 29.700 -0.525 0.000 1.124 13 E HN 0.521 nan 8.360 nan 0.000 0.458 14 W N 3.618 124.805 121.300 -0.189 0.000 2.170 14 W HA 0.230 4.895 4.660 0.009 0.000 0.342 14 W C -2.260 174.251 176.519 -0.014 0.000 1.294 14 W CA -2.339 55.022 57.345 0.027 0.000 1.246 14 W CB -0.414 29.154 29.460 0.179 0.000 1.156 14 W HN 0.166 nan 8.180 nan 0.000 0.572 15 P HA 0.110 nan 4.420 nan 0.000 0.278 15 P C 0.363 177.838 177.300 0.292 0.000 1.238 15 P CA -0.227 62.979 63.100 0.177 0.000 0.794 15 P CB 1.747 33.538 31.700 0.151 0.000 0.955 16 S N 1.068 116.885 115.700 0.195 0.000 2.370 16 S HA -0.142 4.334 4.470 0.010 0.000 0.226 16 S C 1.004 175.703 174.600 0.165 0.000 1.033 16 S CA 1.174 59.503 58.200 0.215 0.000 1.011 16 S CB -0.320 62.955 63.200 0.125 0.000 0.852 16 S HN 0.553 nan 8.310 nan 0.000 0.457 17 K N 1.918 122.390 120.400 0.121 0.000 2.285 17 K HA 0.470 4.796 4.320 0.010 0.000 0.286 17 K C -0.335 176.327 176.600 0.104 0.000 1.072 17 K CA -0.407 55.936 56.287 0.094 0.000 0.913 17 K CB 0.658 33.201 32.500 0.072 0.000 1.067 17 K HN 0.163 nan 8.250 nan 0.000 0.479 18 A N 3.493 126.364 122.820 0.086 0.000 2.386 18 A HA 0.448 4.774 4.320 0.010 0.000 0.248 18 A C 0.024 177.647 177.584 0.065 0.000 1.082 18 A CA -0.137 51.947 52.037 0.079 0.000 0.789 18 A CB 0.367 19.392 19.000 0.043 0.000 1.025 18 A HN 0.946 nan 8.150 nan 0.000 0.490 19 A N 1.193 124.050 122.820 0.061 0.000 2.531 19 A HA 0.472 4.798 4.320 0.010 0.000 0.236 19 A C 1.089 178.682 177.584 0.015 0.000 1.062 19 A CA 0.344 52.401 52.037 0.033 0.000 0.760 19 A CB -0.565 18.430 19.000 -0.008 0.000 0.995 19 A HN 1.891 nan 8.150 nan 0.000 0.501 20 G N 0.100 108.908 108.800 0.013 0.000 2.690 20 G HA2 0.306 4.272 3.960 0.010 0.000 0.239 20 G HA3 0.306 4.272 3.960 0.010 0.000 0.239 20 G C 0.936 175.832 174.900 -0.007 0.000 1.233 20 G CA -0.275 44.830 45.100 0.009 0.000 0.847 20 G HN 0.755 nan 8.290 nan 0.000 0.588 21 L N 0.069 121.291 121.223 -0.001 0.000 2.042 21 L HA -0.125 4.221 4.340 0.010 0.000 0.210 21 L C 2.869 179.734 176.870 -0.009 0.000 1.076 21 L CA 1.497 56.335 54.840 -0.003 0.000 0.749 21 L CB -0.323 41.739 42.059 0.005 0.000 0.893 21 L HN 0.531 nan 8.230 nan 0.000 0.432 22 E N 0.007 120.204 120.200 -0.006 0.000 2.047 22 E HA -0.205 4.151 4.350 0.010 0.000 0.191 22 E C 1.942 178.529 176.600 -0.021 0.000 0.987 22 E CA 0.854 57.252 56.400 -0.004 0.000 0.799 22 E CB -0.295 29.408 29.700 0.006 0.000 0.752 22 E HN 0.197 nan 8.360 nan 0.000 0.449 23 L N 0.767 121.961 121.223 -0.048 0.000 2.046 23 L HA -0.211 4.134 4.340 0.010 0.000 0.208 23 L C 2.281 179.056 176.870 -0.159 0.000 1.077 23 L CA 1.743 56.509 54.840 -0.124 0.000 0.747 23 L CB -0.503 41.438 42.059 -0.196 0.000 0.896 23 L HN 0.065 nan 8.230 nan 0.000 0.432 24 Q N 0.067 119.802 119.800 -0.109 0.000 2.045 24 Q HA -0.286 4.060 4.340 0.010 0.000 0.206 24 Q C 2.195 178.136 176.000 -0.099 0.000 0.991 24 Q CA 2.467 58.211 55.803 -0.098 0.000 0.851 24 Q CB -0.642 28.067 28.738 -0.048 0.000 0.911 24 Q HN 0.676 nan 8.270 nan 0.000 0.418 25 N N -0.457 118.209 118.700 -0.058 0.000 2.084 25 N HA -0.201 4.545 4.740 0.010 0.000 0.190 25 N C 1.524 177.003 175.510 -0.051 0.000 1.030 25 N CA 1.572 54.600 53.050 -0.038 0.000 0.849 25 N CB -0.040 38.448 38.487 0.001 0.000 1.012 25 N HN 0.408 nan 8.380 nan 0.000 0.423 26 E N 0.488 120.673 120.200 -0.024 0.000 2.097 26 E HA -0.176 4.180 4.350 0.010 0.000 0.196 26 E C 2.141 178.717 176.600 -0.040 0.000 1.000 26 E CA 1.151 57.584 56.400 0.056 0.000 0.804 26 E CB -0.019 29.775 29.700 0.157 0.000 0.740 26 E HN 0.492 nan 8.360 nan 0.000 0.454 27 I N 0.870 121.277 120.570 -0.271 0.000 2.406 27 I HA -0.183 3.993 4.170 0.010 0.000 0.249 27 I C 2.190 178.071 176.117 -0.394 0.000 1.122 27 I CA 0.985 61.965 61.300 -0.533 0.000 1.431 27 I CB -0.454 37.187 38.000 -0.599 0.000 1.087 27 I HN 0.132 nan 8.210 nan 0.000 0.424 28 E N 0.657 120.676 120.200 -0.300 0.000 2.058 28 E HA -0.252 4.104 4.350 0.010 0.000 0.194 28 E C 2.208 178.339 176.600 -0.782 0.000 0.997 28 E CA 1.101 57.213 56.400 -0.479 0.000 0.801 28 E CB -0.051 29.428 29.700 -0.368 0.000 0.746 28 E HN 0.417 nan 8.360 nan 0.000 0.450 29 Q N -0.114 119.462 119.800 -0.374 0.000 2.167 29 Q HA -0.146 4.200 4.340 0.010 0.000 0.202 29 Q C 1.977 177.949 176.000 -0.047 0.000 0.970 29 Q CA 0.878 56.593 55.803 -0.147 0.000 0.855 29 Q CB -0.372 28.385 28.738 0.032 0.000 0.911 29 Q HN 0.303 nan 8.270 nan 0.000 0.438 30 F N 0.505 120.338 119.950 -0.195 0.000 2.069 30 F HA -0.290 4.243 4.527 0.009 0.000 0.298 30 F C 1.813 177.547 175.800 -0.111 0.000 1.113 30 F CA 1.412 59.319 58.000 -0.155 0.000 1.214 30 F CB -0.486 38.325 39.000 -0.315 0.000 0.978 30 F HN -0.008 nan 8.300 nan 0.000 0.474 31 Y N -0.525 119.611 120.300 -0.274 0.000 2.224 31 Y HA -0.243 4.314 4.550 0.011 0.000 0.289 31 Y C 2.412 178.267 175.900 -0.076 0.000 1.146 31 Y CA 1.457 59.403 58.100 -0.258 0.000 1.182 31 Y CB -1.429 36.968 38.460 -0.106 0.000 0.983 31 Y HN 0.150 nan 8.280 nan 0.000 0.524 32 Y N -0.396 119.943 120.300 0.065 0.000 2.242 32 Y HA -0.136 4.420 4.550 0.009 0.000 0.291 32 Y C 2.394 178.281 175.900 -0.021 0.000 1.137 32 Y CA 0.632 58.751 58.100 0.031 0.000 1.181 32 Y CB -0.953 37.533 38.460 0.044 0.000 0.989 32 Y HN 0.064 nan 8.280 nan 0.000 0.527 33 R N 0.056 120.612 120.500 0.092 0.000 2.092 33 R HA -0.144 4.202 4.340 0.010 0.000 0.231 33 R C 2.214 178.479 176.300 -0.058 0.000 1.119 33 R CA 1.262 57.368 56.100 0.011 0.000 0.970 33 R CB -0.289 30.010 30.300 -0.001 0.000 0.864 33 R HN 0.414 nan 8.270 nan 0.000 0.440 34 E N 0.960 121.051 120.200 -0.182 0.000 2.038 34 E HA -0.216 4.140 4.350 0.010 0.000 0.195 34 E C 1.982 178.524 176.600 -0.098 0.000 1.000 34 E CA 1.332 57.648 56.400 -0.141 0.000 0.803 34 E CB -0.066 29.492 29.700 -0.237 0.000 0.750 34 E HN 0.331 nan 8.360 nan 0.000 0.448 35 A N 1.096 123.860 122.820 -0.094 0.000 1.948 35 A HA -0.247 4.079 4.320 0.010 0.000 0.220 35 A C 2.155 179.662 177.584 -0.128 0.000 1.177 35 A CA 1.595 53.533 52.037 -0.165 0.000 0.636 35 A CB -0.543 18.466 19.000 0.016 0.000 0.815 35 A HN 0.299 nan 8.150 nan 0.000 0.449 36 Q N -0.390 119.398 119.800 -0.020 0.000 2.084 36 Q HA -0.101 4.245 4.340 0.010 0.000 0.202 36 Q C 2.248 178.272 176.000 0.040 0.000 0.978 36 Q CA 1.291 57.131 55.803 0.061 0.000 0.844 36 Q CB -0.471 28.315 28.738 0.079 0.000 0.898 36 Q HN 0.751 nan 8.270 nan 0.000 0.426 37 L N 0.164 121.372 121.223 -0.026 0.000 1.990 37 L HA -0.244 4.101 4.340 0.010 0.000 0.213 37 L C 2.500 179.252 176.870 -0.197 0.000 1.072 37 L CA 1.219 56.028 54.840 -0.052 0.000 0.755 37 L CB -0.635 41.443 42.059 0.032 0.000 0.889 37 L HN 0.211 nan 8.230 nan 0.000 0.432 38 L N -0.706 120.316 121.223 -0.334 0.000 2.093 38 L HA -0.200 4.146 4.340 0.010 0.000 0.208 38 L C 2.120 178.782 176.870 -0.346 0.000 1.085 38 L CA 0.959 55.503 54.840 -0.493 0.000 0.755 38 L CB -0.576 41.013 42.059 -0.783 0.000 0.904 38 L HN 0.278 nan 8.230 nan 0.000 0.435 39 D N -1.316 118.930 120.400 -0.257 0.000 2.269 39 D HA -0.118 4.528 4.640 0.010 0.000 0.208 39 D C 1.576 177.640 176.300 -0.393 0.000 0.963 39 D CA 1.097 54.961 54.000 -0.227 0.000 0.864 39 D CB -0.010 40.680 40.800 -0.183 0.000 0.936 39 D HN 0.414 nan 8.370 nan 0.000 0.505 40 H N 0.054 119.029 119.070 -0.158 0.000 2.542 40 H HA 0.274 4.837 4.556 0.011 0.000 0.283 40 H C 0.154 175.343 175.328 -0.231 0.000 1.059 40 H CA -0.039 55.922 56.048 -0.145 0.000 1.162 40 H CB 0.593 30.295 29.762 -0.100 0.000 1.539 40 H HN 0.066 nan 8.280 nan 0.000 0.543 41 R N -0.264 120.019 120.500 -0.362 0.000 3.532 41 R HA -0.131 4.215 4.340 0.010 0.000 0.284 41 R C 0.141 176.030 176.300 -0.684 0.000 1.140 41 R CA 0.550 56.168 56.100 -0.803 0.000 0.768 41 R CB -2.200 27.872 30.300 -0.381 0.000 1.252 41 R HN 0.238 nan 8.270 nan 0.000 0.454 42 A N 0.514 123.081 122.820 -0.421 0.000 3.126 42 A HA 0.338 4.664 4.320 0.010 0.000 0.268 42 A C 0.879 178.415 177.584 -0.080 0.000 1.605 42 A CA -0.463 51.476 52.037 -0.163 0.000 1.305 42 A CB -0.450 18.520 19.000 -0.050 0.000 1.160 42 A HN 0.435 nan 8.150 nan 0.000 0.609 43 Y N -0.186 120.149 120.300 0.059 0.000 2.224 43 Y HA -0.220 4.338 4.550 0.012 0.000 0.289 43 Y C 2.417 178.418 175.900 0.168 0.000 1.146 43 Y CA 1.774 59.916 58.100 0.070 0.000 1.182 43 Y CB 0.116 38.571 38.460 -0.009 0.000 0.983 43 Y HN 0.613 nan 8.280 nan 0.000 0.524 44 E N 0.103 120.467 120.200 0.273 0.000 2.076 44 E HA -0.077 4.279 4.350 0.010 0.000 0.190 44 E C 2.273 179.023 176.600 0.249 0.000 0.979 44 E CA 0.951 57.502 56.400 0.253 0.000 0.807 44 E CB -0.252 29.551 29.700 0.172 0.000 0.761 44 E HN 0.324 nan 8.360 nan 0.000 0.454 45 A N 0.124 123.053 122.820 0.182 0.000 1.908 45 A HA -0.203 4.123 4.320 0.010 0.000 0.218 45 A C 2.057 179.746 177.584 0.176 0.000 1.181 45 A CA 1.613 53.737 52.037 0.144 0.000 0.627 45 A CB -1.243 17.815 19.000 0.098 0.000 0.818 45 A HN 0.609 nan 8.150 nan 0.000 0.445 46 W N -0.290 121.028 121.300 0.029 0.000 2.354 46 W HA -0.207 4.458 4.660 0.009 0.000 0.315 46 W C 1.856 178.403 176.519 0.046 0.000 1.206 46 W CA 1.920 59.268 57.345 0.006 0.000 1.290 46 W CB -0.688 28.744 29.460 -0.046 0.000 1.152 46 W HN 0.359 nan 8.180 nan 0.000 0.489 47 F N 1.544 121.493 119.950 -0.001 0.000 2.161 47 F HA -0.197 4.336 4.527 0.009 0.000 0.300 47 F C 2.209 177.908 175.800 -0.169 0.000 1.089 47 F CA 2.466 60.346 58.000 -0.200 0.000 1.282 47 F CB -0.944 38.047 39.000 -0.014 0.000 1.010 47 F HN -0.063 nan 8.300 nan 0.000 0.485 48 A N 0.290 123.057 122.820 -0.089 0.000 2.125 48 A HA -0.119 4.207 4.320 0.010 0.000 0.219 48 A C 2.164 179.626 177.584 -0.203 0.000 1.156 48 A CA 1.572 53.530 52.037 -0.132 0.000 0.671 48 A CB -1.154 17.855 19.000 0.014 0.000 0.794 48 A HN 0.531 nan 8.150 nan 0.000 0.459 49 L N -0.647 120.422 121.223 -0.258 0.000 2.291 49 L HA 0.031 4.377 4.340 0.010 0.000 0.214 49 L C 0.317 177.037 176.870 -0.249 0.000 1.120 49 L CA 0.085 54.809 54.840 -0.194 0.000 0.799 49 L CB -0.512 41.462 42.059 -0.141 0.000 0.925 49 L HN 0.271 nan 8.230 nan 0.000 0.446 50 L N 0.671 121.637 121.223 -0.429 0.000 2.319 50 L HA 0.181 4.527 4.340 0.010 0.000 0.280 50 L C -0.221 176.523 176.870 -0.211 0.000 1.099 50 L CA -0.478 54.164 54.840 -0.330 0.000 0.828 50 L CB 0.331 42.115 42.059 -0.460 0.000 1.150 50 L HN -0.004 nan 8.230 nan 0.000 0.442 51 D N 2.687 123.002 120.400 -0.141 0.000 2.344 51 D HA 0.066 4.712 4.640 0.010 0.000 0.244 51 D C 0.977 177.113 176.300 -0.272 0.000 1.134 51 D CA -0.344 53.544 54.000 -0.186 0.000 0.930 51 D CB 1.215 41.946 40.800 -0.115 0.000 1.175 51 D HN 0.352 nan 8.370 nan 0.000 0.437 52 K N 0.648 120.795 120.400 -0.423 0.000 2.209 52 K HA -0.120 4.206 4.320 0.010 0.000 0.204 52 K C 0.749 177.243 176.600 -0.178 0.000 1.048 52 K CA 0.945 56.920 56.287 -0.521 0.000 0.940 52 K CB 0.008 32.277 32.500 -0.384 0.000 0.729 52 K HN 0.494 nan 8.250 nan 0.000 0.451 53 D N 0.301 120.644 120.400 -0.096 0.000 2.358 53 D HA -0.028 4.618 4.640 0.010 0.000 0.224 53 D C 0.544 176.876 176.300 0.054 0.000 1.123 53 D CA -0.511 53.482 54.000 -0.012 0.000 0.833 53 D CB -0.621 40.166 40.800 -0.022 0.000 0.946 53 D HN -0.056 nan 8.370 nan 0.000 0.505 54 I N 1.906 122.522 120.570 0.077 0.000 2.826 54 I HA -0.045 4.131 4.170 0.010 0.000 0.295 54 I C -0.266 176.008 176.117 0.262 0.000 1.213 54 I CA 0.332 61.726 61.300 0.156 0.000 1.436 54 I CB -0.002 38.090 38.000 0.153 0.000 1.348 54 I HN 0.136 nan 8.210 nan 0.000 0.570 55 H N 7.666 126.830 119.070 0.157 0.000 2.539 55 H HA 0.264 4.825 4.556 0.008 0.000 0.332 55 H C -1.841 173.667 175.328 0.302 0.000 1.031 55 H CA -0.912 55.255 56.048 0.199 0.000 1.206 55 H CB 0.877 30.708 29.762 0.115 0.000 1.446 55 H HN 0.696 nan 8.280 nan 0.000 0.496 56 Y N 6.829 127.172 120.300 0.072 0.000 2.331 56 Y HA 0.346 4.899 4.550 0.006 0.000 0.334 56 Y C -2.020 173.941 175.900 0.101 0.000 0.960 56 Y CA -0.969 57.182 58.100 0.084 0.000 1.130 56 Y CB 0.864 39.432 38.460 0.180 0.000 1.164 56 Y HN 0.559 nan 8.280 nan 0.000 0.458 57 F N 8.363 128.169 119.950 -0.240 0.000 2.585 57 F HA 0.527 5.059 4.527 0.008 0.000 0.319 57 F C -1.828 173.923 175.800 -0.081 0.000 1.165 57 F CA -1.354 56.560 58.000 -0.143 0.000 0.949 57 F CB 1.709 40.491 39.000 -0.364 0.000 1.218 57 F HN 0.527 nan 8.300 nan 0.000 0.453 58 M N 10.095 129.458 119.600 -0.396 0.000 2.035 58 M HA 0.426 4.912 4.480 0.010 0.000 0.286 58 M C -2.914 173.084 176.300 -0.502 0.000 0.907 58 M CA -1.856 53.194 55.300 -0.417 0.000 0.935 58 M CB 1.731 34.312 32.600 -0.033 0.000 1.557 58 M HN 0.284 nan 8.290 nan 0.000 0.426 59 P HA 0.207 nan 4.420 nan 0.000 0.274 59 P C -0.866 176.352 177.300 -0.137 0.000 1.237 59 P CA -0.313 62.562 63.100 -0.375 0.000 0.793 59 P CB 0.793 32.429 31.700 -0.107 0.000 0.977 60 L N 1.748 122.862 121.223 -0.183 0.000 2.452 60 L HA 0.305 4.650 4.340 0.010 0.000 0.267 60 L C 1.265 178.133 176.870 -0.004 0.000 1.188 60 L CA -0.013 54.725 54.840 -0.169 0.000 0.821 60 L CB -0.202 41.736 42.059 -0.201 0.000 1.102 60 L HN 0.318 nan 8.230 nan 0.000 0.470 61 R N 0.347 120.841 120.500 -0.010 0.000 2.670 61 R HA 0.565 4.911 4.340 0.010 0.000 0.289 61 R C -0.629 175.626 176.300 -0.075 0.000 0.965 61 R CA -0.581 55.444 56.100 -0.125 0.000 0.899 61 R CB 2.305 32.486 30.300 -0.198 0.000 1.173 61 R HN 0.780 nan 8.270 nan 0.000 0.456 62 T N -1.265 113.230 114.554 -0.098 0.000 2.924 62 T HA 0.381 4.737 4.350 0.010 0.000 0.291 62 T C -0.262 174.397 174.700 -0.068 0.000 1.045 62 T CA -1.153 60.912 62.100 -0.058 0.000 1.015 62 T CB 1.316 70.162 68.868 -0.036 0.000 1.103 62 T HN 0.332 nan 8.240 nan 0.000 0.496 63 N N 2.658 121.331 118.700 -0.045 0.000 2.405 63 N HA 0.247 4.993 4.740 0.010 0.000 0.260 63 N C -0.338 175.147 175.510 -0.041 0.000 1.152 63 N CA -0.347 52.679 53.050 -0.040 0.000 0.948 63 N CB 0.486 38.957 38.487 -0.027 0.000 1.111 63 N HN 0.392 nan 8.380 nan 0.000 0.485 64 R N 1.501 121.971 120.500 -0.050 0.000 2.803 64 R HA 0.469 4.815 4.340 0.010 0.000 0.276 64 R C 0.487 176.760 176.300 -0.045 0.000 0.978 64 R CA -0.830 55.239 56.100 -0.053 0.000 0.939 64 R CB 1.191 31.444 30.300 -0.078 0.000 1.179 64 R HN 0.367 nan 8.270 nan 0.000 0.472 65 M N 2.067 121.642 119.600 -0.040 0.000 2.240 65 M HA 0.126 4.612 4.480 0.010 0.000 0.333 65 M C 1.942 178.216 176.300 -0.043 0.000 1.110 65 M CA 0.060 55.340 55.300 -0.033 0.000 1.173 65 M CB -0.016 32.568 32.600 -0.027 0.000 1.458 65 M HN 0.563 nan 8.290 nan 0.000 0.458 66 I N 1.317 121.869 120.570 -0.031 0.000 2.181 66 I HA -0.370 3.806 4.170 0.010 0.000 0.247 66 I C 2.293 178.382 176.117 -0.045 0.000 1.081 66 I CA 1.414 62.695 61.300 -0.032 0.000 1.340 66 I CB -0.416 37.577 38.000 -0.012 0.000 1.036 66 I HN 0.626 nan 8.210 nan 0.000 0.417 67 R N 0.934 121.412 120.500 -0.038 0.000 2.127 67 R HA -0.126 4.220 4.340 0.010 0.000 0.238 67 R C 1.053 177.318 176.300 -0.058 0.000 1.134 67 R CA 1.171 57.247 56.100 -0.039 0.000 0.975 67 R CB -0.639 29.644 30.300 -0.028 0.000 0.865 67 R HN 0.544 nan 8.270 nan 0.000 0.447 68 E N -0.528 119.630 120.200 -0.070 0.000 2.585 68 E HA 0.147 4.503 4.350 0.010 0.000 0.206 68 E C 1.262 177.776 176.600 -0.143 0.000 1.007 68 E CA -0.126 56.221 56.400 -0.089 0.000 1.028 68 E CB 0.714 30.377 29.700 -0.063 0.000 1.087 68 E HN 0.311 nan 8.360 nan 0.000 0.455 69 G N 2.207 110.897 108.800 -0.182 0.000 2.450 69 G HA2 -0.312 3.654 3.960 0.010 0.000 0.220 69 G HA3 -0.312 3.654 3.960 0.010 0.000 0.220 69 G C 1.469 176.011 174.900 -0.597 0.000 1.130 69 G CA 0.745 45.665 45.100 -0.300 0.000 0.760 69 G HN 0.343 nan 8.290 nan 0.000 0.557 70 E N 0.740 120.619 120.200 -0.534 0.000 2.409 70 E HA -0.054 4.302 4.350 0.010 0.000 0.198 70 E C 1.884 178.298 176.600 -0.310 0.000 1.024 70 E CA 0.456 56.490 56.400 -0.609 0.000 0.861 70 E CB -0.366 29.177 29.700 -0.262 0.000 0.788 70 E HN 0.487 nan 8.360 nan 0.000 0.521 71 L N 0.744 121.844 121.223 -0.205 0.000 2.628 71 L HA 0.171 4.517 4.340 0.010 0.000 0.229 71 L C 2.290 179.145 176.870 -0.024 0.000 1.137 71 L CA 0.000 54.804 54.840 -0.061 0.000 0.909 71 L CB -0.087 41.942 42.059 -0.050 0.000 1.137 71 L HN 0.105 nan 8.230 nan 0.000 0.470 72 E N 0.776 120.935 120.200 -0.069 0.000 2.085 72 E HA -0.177 4.179 4.350 0.010 0.000 0.194 72 E C -0.171 176.373 176.600 -0.093 0.000 0.994 72 E CA 1.241 57.580 56.400 -0.101 0.000 0.801 72 E CB 0.177 29.784 29.700 -0.155 0.000 0.743 72 E HN 0.360 nan 8.360 nan 0.000 0.453 73 Y N 0.581 121.010 120.300 0.216 0.000 2.361 73 Y HA 0.172 4.728 4.550 0.009 0.000 0.332 73 Y C 0.557 176.583 175.900 0.210 0.000 1.101 73 Y CA -0.903 57.350 58.100 0.255 0.000 1.137 73 Y CB 1.608 40.343 38.460 0.458 0.000 1.207 73 Y HN -0.054 nan 8.280 nan 0.000 0.463 74 S N 0.975 116.865 115.700 0.317 0.000 2.584 74 S HA 0.555 5.031 4.470 0.010 0.000 0.270 74 S C 0.388 175.217 174.600 0.381 0.000 1.346 74 S CA -0.280 58.077 58.200 0.261 0.000 1.018 74 S CB 0.892 64.196 63.200 0.173 0.000 0.899 74 S HN 0.908 nan 8.310 nan 0.000 0.542 75 G N 0.113 109.093 108.800 0.301 0.000 2.753 75 G HA2 0.409 4.375 3.960 0.010 0.000 0.285 75 G HA3 0.409 4.375 3.960 0.010 0.000 0.285 75 G C -0.040 175.013 174.900 0.254 0.000 1.344 75 G CA -0.676 44.604 45.100 0.299 0.000 1.050 75 G HN 0.630 nan 8.290 nan 0.000 0.532 76 D N -0.247 120.228 120.400 0.124 0.000 2.191 76 D HA -0.117 4.528 4.640 0.010 0.000 0.195 76 D C 1.963 178.292 176.300 0.049 0.000 1.003 76 D CA 1.313 55.321 54.000 0.013 0.000 0.867 76 D CB 0.225 41.010 40.800 -0.025 0.000 0.926 76 D HN 0.424 nan 8.370 nan 0.000 0.450 77 Q N 0.213 120.055 119.800 0.072 0.000 2.198 77 Q HA 0.102 4.448 4.340 0.010 0.000 0.209 77 Q C -0.442 175.606 176.000 0.080 0.000 0.848 77 Q CA 0.033 55.873 55.803 0.062 0.000 0.974 77 Q CB 0.972 29.736 28.738 0.044 0.000 1.115 77 Q HN 0.287 nan 8.270 nan 0.000 0.494 78 D N 0.328 120.797 120.400 0.115 0.000 2.384 78 D HA 0.355 5.001 4.640 0.010 0.000 0.250 78 D C 0.438 176.811 176.300 0.120 0.000 1.029 78 D CA -0.655 53.411 54.000 0.109 0.000 0.990 78 D CB 1.443 42.316 40.800 0.122 0.000 1.175 78 D HN -0.056 nan 8.370 nan 0.000 0.532 79 L N 0.300 121.570 121.223 0.078 0.000 2.482 79 L HA 0.391 4.737 4.340 0.010 0.000 0.273 79 L C 0.546 177.443 176.870 0.046 0.000 1.228 79 L CA 0.166 55.039 54.840 0.056 0.000 0.827 79 L CB 0.174 42.239 42.059 0.010 0.000 1.099 79 L HN 0.444 nan 8.230 nan 0.000 0.494 80 A N -0.285 122.538 122.820 0.004 0.000 2.602 80 A HA 0.444 4.770 4.320 0.010 0.000 0.290 80 A C 0.187 177.648 177.584 -0.205 0.000 1.114 80 A CA -0.634 51.352 52.037 -0.085 0.000 0.683 80 A CB 0.915 20.018 19.000 0.173 0.000 1.281 80 A HN 0.779 nan 8.150 nan 0.000 0.416 81 H N -0.598 118.422 119.070 -0.083 0.000 2.428 81 H HA 0.182 4.736 4.556 -0.003 0.000 0.296 81 H C -0.581 174.449 175.328 -0.497 0.000 1.062 81 H CA 1.471 57.368 56.048 -0.251 0.000 1.350 81 H CB 0.025 29.664 29.762 -0.206 0.000 1.403 81 H HN 0.457 nan 8.280 nan 0.000 0.533 82 F N -0.018 120.018 119.950 0.142 0.000 2.591 82 F HA 0.316 4.862 4.527 0.032 0.000 0.309 82 F C -0.588 175.409 175.800 0.328 0.000 1.098 82 F CA -0.996 57.146 58.000 0.236 0.000 0.937 82 F CB 2.553 41.756 39.000 0.338 0.000 1.250 82 F HN -0.227 nan 8.300 nan 0.000 0.447 83 D N 2.457 123.198 120.400 0.568 0.000 2.351 83 D HA 0.187 4.833 4.640 0.010 0.000 0.235 83 D C -1.266 175.339 176.300 0.507 0.000 1.331 83 D CA -0.148 54.215 54.000 0.604 0.000 0.959 83 D CB 0.774 41.890 40.800 0.526 0.000 1.432 83 D HN 0.427 nan 8.370 nan 0.000 0.544 84 E N 0.739 121.273 120.200 0.557 0.000 2.312 84 E HA 0.520 4.876 4.350 0.010 0.000 0.267 84 E C 0.205 177.060 176.600 0.426 0.000 0.894 84 E CA -0.694 55.977 56.400 0.451 0.000 0.773 84 E CB 1.947 31.908 29.700 0.435 0.000 1.241 84 E HN 0.425 nan 8.360 nan 0.000 0.432 85 T N -2.880 111.860 114.554 0.310 0.000 2.938 85 T HA 0.223 4.579 4.350 0.010 0.000 0.285 85 T C 1.065 175.935 174.700 0.283 0.000 1.028 85 T CA -0.601 61.661 62.100 0.270 0.000 1.005 85 T CB 1.362 70.350 68.868 0.199 0.000 1.157 85 T HN 0.547 nan 8.240 nan 0.000 0.550 86 H N -0.033 119.136 119.070 0.165 0.000 2.387 86 H HA -0.108 4.455 4.556 0.011 0.000 0.299 86 H C 1.861 177.366 175.328 0.295 0.000 1.099 86 H CA 2.310 58.469 56.048 0.186 0.000 1.315 86 H CB 0.189 30.000 29.762 0.080 0.000 1.380 86 H HN 0.904 nan 8.280 nan 0.000 0.513 87 E N 0.023 120.389 120.200 0.277 0.000 2.072 87 E HA -0.132 4.224 4.350 0.010 0.000 0.191 87 E C 2.144 178.862 176.600 0.197 0.000 0.985 87 E CA 1.800 58.328 56.400 0.215 0.000 0.801 87 E CB 0.072 29.876 29.700 0.174 0.000 0.750 87 E HN 0.600 nan 8.360 nan 0.000 0.452 88 T N -1.240 113.429 114.554 0.191 0.000 2.942 88 T HA -0.054 4.302 4.350 0.010 0.000 0.265 88 T C 1.935 176.738 174.700 0.171 0.000 1.062 88 T CA 0.542 62.745 62.100 0.171 0.000 1.139 88 T CB -0.022 68.957 68.868 0.184 0.000 0.883 88 T HN 0.013 nan 8.240 nan 0.000 0.468 89 M N 0.369 120.090 119.600 0.201 0.000 2.159 89 M HA 0.046 4.532 4.480 0.010 0.000 0.263 89 M C 2.158 178.493 176.300 0.058 0.000 1.063 89 M CA 1.302 56.718 55.300 0.193 0.000 1.110 89 M CB -1.238 31.498 32.600 0.227 0.000 1.374 89 M HN 0.411 nan 8.290 nan 0.000 0.411 90 Y N 0.988 121.194 120.300 -0.157 0.000 2.242 90 Y HA -0.068 4.488 4.550 0.011 0.000 0.291 90 Y C 2.288 178.000 175.900 -0.313 0.000 1.137 90 Y CA 1.720 59.480 58.100 -0.568 0.000 1.181 90 Y CB -0.738 37.418 38.460 -0.507 0.000 0.989 90 Y HN 0.224 nan 8.280 nan 0.000 0.527 91 G N 0.047 108.740 108.800 -0.178 0.000 2.418 91 G HA2 -0.244 3.722 3.960 0.010 0.000 0.217 91 G HA3 -0.244 3.722 3.960 0.010 0.000 0.217 91 G C 1.755 176.546 174.900 -0.181 0.000 1.158 91 G CA 0.768 45.753 45.100 -0.192 0.000 0.771 91 G HN 0.364 nan 8.290 nan 0.000 0.545 92 R N -0.277 120.189 120.500 -0.058 0.000 2.127 92 R HA 0.007 4.353 4.340 0.010 0.000 0.238 92 R C 2.398 178.692 176.300 -0.009 0.000 1.134 92 R CA 0.847 56.975 56.100 0.046 0.000 0.975 92 R CB -0.241 30.214 30.300 0.259 0.000 0.865 92 R HN 0.296 nan 8.270 nan 0.000 0.447 93 I N 0.296 120.744 120.570 -0.204 0.000 2.286 93 I HA -0.183 3.993 4.170 0.010 0.000 0.245 93 I C 2.400 178.286 176.117 -0.385 0.000 1.104 93 I CA 1.159 62.258 61.300 -0.334 0.000 1.397 93 I CB -0.682 37.015 38.000 -0.505 0.000 1.072 93 I HN 0.115 nan 8.210 nan 0.000 0.417 94 R N 1.296 121.486 120.500 -0.518 0.000 2.081 94 R HA -0.195 4.151 4.340 0.010 0.000 0.235 94 R C 2.378 178.515 176.300 -0.272 0.000 1.131 94 R CA 1.522 57.365 56.100 -0.428 0.000 0.960 94 R CB -0.155 29.840 30.300 -0.508 0.000 0.856 94 R HN 0.183 nan 8.270 nan 0.000 0.436 95 K N -0.163 120.101 120.400 -0.227 0.000 1.991 95 K HA -0.143 4.183 4.320 0.010 0.000 0.212 95 K C 1.874 178.356 176.600 -0.196 0.000 1.049 95 K CA 1.826 58.004 56.287 -0.182 0.000 0.932 95 K CB -0.406 32.017 32.500 -0.127 0.000 0.717 95 K HN 0.181 nan 8.250 nan 0.000 0.441 96 V N 1.551 121.338 119.914 -0.211 0.000 2.626 96 V HA -0.173 3.953 4.120 0.010 0.000 0.252 96 V C 2.100 178.042 176.094 -0.252 0.000 1.067 96 V CA 2.476 64.615 62.300 -0.268 0.000 1.081 96 V CB -0.437 31.134 31.823 -0.419 0.000 0.686 96 V HN 0.732 nan 8.190 nan 0.000 0.468 97 T N -2.834 111.589 114.554 -0.218 0.000 3.100 97 T HA 0.053 4.409 4.350 0.010 0.000 0.253 97 T C 1.138 175.778 174.700 -0.099 0.000 1.118 97 T CA 0.758 62.803 62.100 -0.093 0.000 1.058 97 T CB -0.210 68.628 68.868 -0.051 0.000 0.953 97 T HN 0.399 nan 8.240 nan 0.000 0.515 98 S N 1.389 116.995 115.700 -0.157 0.000 2.516 98 S HA 0.082 4.558 4.470 0.010 0.000 0.282 98 S C 0.868 175.348 174.600 -0.200 0.000 1.286 98 S CA -0.564 57.527 58.200 -0.180 0.000 1.066 98 S CB 0.101 63.164 63.200 -0.229 0.000 0.884 98 S HN 0.240 nan 8.310 nan 0.000 0.491 99 D N 2.844 123.146 120.400 -0.164 0.000 2.280 99 D HA -0.128 4.518 4.640 0.010 0.000 0.206 99 D C 1.479 177.577 176.300 -0.338 0.000 0.988 99 D CA 1.647 55.554 54.000 -0.155 0.000 0.886 99 D CB -0.100 40.646 40.800 -0.089 0.000 0.914 99 D HN 0.540 nan 8.370 nan 0.000 0.473 100 V N -3.152 116.437 119.914 -0.541 0.000 3.214 100 V HA 0.483 4.609 4.120 0.010 0.000 0.330 100 V C 0.934 176.216 176.094 -1.354 0.000 1.403 100 V CA -0.159 61.435 62.300 -1.175 0.000 1.143 100 V CB 0.449 31.848 31.823 -0.707 0.000 1.098 100 V HN -0.026 nan 8.190 nan 0.000 0.463 101 G N -0.005 108.344 108.800 -0.751 0.000 2.546 101 G HA2 0.337 4.303 3.960 0.010 0.000 0.320 101 G HA3 0.337 4.303 3.960 0.010 0.000 0.320 101 G C 0.169 174.876 174.900 -0.322 0.000 0.984 101 G CA -0.471 44.328 45.100 -0.501 0.000 1.183 101 G HN 0.583 nan 8.290 nan 0.000 0.443 102 W N 2.256 123.545 121.300 -0.018 0.000 2.388 102 W HA -0.005 4.657 4.660 0.004 0.000 0.294 102 W C 2.432 178.944 176.519 -0.012 0.000 1.212 102 W CA 0.592 57.930 57.345 -0.012 0.000 1.271 102 W CB 0.171 29.625 29.460 -0.010 0.000 1.126 102 W HN 0.575 nan 8.180 nan 0.000 0.535 103 A N 0.066 122.984 122.820 0.163 0.000 2.067 103 A HA -0.118 4.208 4.320 0.010 0.000 0.219 103 A C 1.520 179.136 177.584 0.053 0.000 1.158 103 A CA 1.338 53.429 52.037 0.090 0.000 0.661 103 A CB -0.216 18.811 19.000 0.046 0.000 0.801 103 A HN 0.133 nan 8.150 nan 0.000 0.452 104 E N -0.628 119.590 120.200 0.030 0.000 2.812 104 E HA 0.143 4.498 4.350 0.010 0.000 0.211 104 E C -1.047 175.577 176.600 0.040 0.000 0.986 104 E CA -0.120 56.295 56.400 0.024 0.000 1.119 104 E CB 0.074 29.764 29.700 -0.016 0.000 1.046 104 E HN 0.437 nan 8.360 nan 0.000 0.474 105 N N 1.545 120.289 118.700 0.073 0.000 2.577 105 N HA 0.264 5.010 4.740 0.010 0.000 0.275 105 N C -2.910 172.700 175.510 0.166 0.000 1.091 105 N CA -1.669 51.441 53.050 0.099 0.000 0.843 105 N CB 1.469 39.990 38.487 0.057 0.000 1.295 105 N HN -0.233 nan 8.380 nan 0.000 0.530 106 P HA 0.253 nan 4.420 nan 0.000 0.271 106 P C -2.527 174.816 177.300 0.071 0.000 1.216 106 P CA -0.790 62.359 63.100 0.082 0.000 0.776 106 P CB 0.187 31.927 31.700 0.066 0.000 0.881 107 P HA 0.059 nan 4.420 nan 0.000 0.272 107 P C -0.305 177.029 177.300 0.056 0.000 1.240 107 P CA -0.036 63.107 63.100 0.072 0.000 0.791 107 P CB 0.541 32.297 31.700 0.092 0.000 0.978 108 S N 0.435 116.167 115.700 0.054 0.000 2.634 108 S HA 0.303 4.779 4.470 0.010 0.000 0.261 108 S C 0.401 175.020 174.600 0.032 0.000 1.271 108 S CA -0.485 57.737 58.200 0.036 0.000 0.985 108 S CB 0.161 63.377 63.200 0.026 0.000 0.968 108 S HN 0.316 nan 8.310 nan 0.000 0.568 109 R N 0.997 121.514 120.500 0.028 0.000 2.393 109 R HA 0.515 4.861 4.340 0.010 0.000 0.315 109 R C -0.476 175.851 176.300 0.044 0.000 0.952 109 R CA -0.461 55.653 56.100 0.024 0.000 0.842 109 R CB 1.664 31.986 30.300 0.037 0.000 1.163 109 R HN 0.763 nan 8.270 nan 0.000 0.450 110 T N -0.431 114.137 114.554 0.023 0.000 2.916 110 T HA 0.667 5.023 4.350 0.010 0.000 0.292 110 T C -0.693 174.042 174.700 0.058 0.000 1.055 110 T CA -1.080 61.047 62.100 0.045 0.000 1.009 110 T CB 2.212 71.090 68.868 0.017 0.000 1.118 110 T HN 0.371 nan 8.240 nan 0.000 0.497 111 R N 0.754 121.304 120.500 0.084 0.000 2.502 111 R HA 0.477 4.823 4.340 0.010 0.000 0.298 111 R C -1.873 174.463 176.300 0.059 0.000 1.018 111 R CA -0.564 55.585 56.100 0.083 0.000 0.899 111 R CB 0.471 30.799 30.300 0.047 0.000 1.181 111 R HN 0.876 nan 8.270 nan 0.000 0.444 112 H N 3.774 122.833 119.070 -0.019 0.000 2.685 112 H HA 0.333 4.894 4.556 0.010 0.000 0.286 112 H C -0.734 174.617 175.328 0.039 0.000 1.102 112 H CA -0.535 55.510 56.048 -0.006 0.000 1.254 112 H CB 0.933 30.644 29.762 -0.085 0.000 1.397 112 H HN 0.273 nan 8.280 nan 0.000 0.473 113 L N 4.993 126.311 121.223 0.159 0.000 2.261 113 L HA 0.293 4.639 4.340 0.010 0.000 0.289 113 L C -0.822 176.147 176.870 0.164 0.000 1.059 113 L CA -0.366 54.545 54.840 0.118 0.000 0.816 113 L CB 0.431 42.533 42.059 0.072 0.000 1.191 113 L HN 0.362 nan 8.230 nan 0.000 0.431 114 V N 5.022 125.039 119.914 0.172 0.000 2.394 114 V HA 0.679 4.805 4.120 0.010 0.000 0.282 114 V C 0.230 176.453 176.094 0.215 0.000 1.031 114 V CA -0.050 62.378 62.300 0.213 0.000 0.881 114 V CB 1.076 33.065 31.823 0.277 0.000 0.982 114 V HN 0.905 nan 8.190 nan 0.000 0.451 115 S N 3.080 118.864 115.700 0.140 0.000 2.880 115 S HA 0.488 4.964 4.470 0.010 0.000 0.308 115 S C -0.098 174.539 174.600 0.061 0.000 1.195 115 S CA -0.415 57.855 58.200 0.117 0.000 0.866 115 S CB 1.137 64.385 63.200 0.079 0.000 1.254 115 S HN 0.855 nan 8.310 nan 0.000 0.571 116 N N -0.186 118.538 118.700 0.040 0.000 2.714 116 N HA -0.132 4.614 4.740 0.010 0.000 0.250 116 N C -0.562 174.946 175.510 -0.003 0.000 1.117 116 N CA 0.908 53.961 53.050 0.006 0.000 0.719 116 N CB -1.787 36.694 38.487 -0.010 0.000 1.081 116 N HN 0.335 nan 8.380 nan 0.000 0.557 117 V N 1.178 121.106 119.914 0.023 0.000 2.450 117 V HA 0.095 4.221 4.120 0.010 0.000 0.281 117 V C 1.035 177.131 176.094 0.004 0.000 1.019 117 V CA 0.295 62.612 62.300 0.028 0.000 1.062 117 V CB 0.136 32.005 31.823 0.078 0.000 0.979 117 V HN 0.161 nan 8.190 nan 0.000 0.477 118 I N 5.624 126.181 120.570 -0.022 0.000 2.404 118 I HA 0.455 4.631 4.170 0.010 0.000 0.293 118 I C -0.362 175.790 176.117 0.058 0.000 0.992 118 I CA -0.671 60.646 61.300 0.027 0.000 1.149 118 I CB 2.006 40.064 38.000 0.096 0.000 1.315 118 I HN 0.267 nan 8.210 nan 0.000 0.446 119 V N 6.164 126.139 119.914 0.102 0.000 2.483 119 V HA 0.467 4.593 4.120 0.010 0.000 0.295 119 V C -0.201 176.029 176.094 0.227 0.000 1.035 119 V CA -0.686 61.673 62.300 0.098 0.000 0.896 119 V CB 1.782 33.569 31.823 -0.060 0.000 0.986 119 V HN 0.658 nan 8.190 nan 0.000 0.447 120 K N 3.074 123.657 120.400 0.305 0.000 2.427 120 K HA 0.519 4.845 4.320 0.010 0.000 0.252 120 K C -0.484 176.315 176.600 0.332 0.000 0.931 120 K CA -0.598 55.877 56.287 0.313 0.000 0.793 120 K CB 2.111 34.818 32.500 0.345 0.000 1.211 120 K HN 0.780 nan 8.250 nan 0.000 0.426 121 E N 1.198 121.563 120.200 0.275 0.000 2.374 121 E HA 0.104 4.460 4.350 0.010 0.000 0.260 121 E C -0.047 176.607 176.600 0.089 0.000 1.101 121 E CA -0.184 56.349 56.400 0.221 0.000 0.907 121 E CB 1.187 30.990 29.700 0.171 0.000 1.014 121 E HN 0.711 nan 8.360 nan 0.000 0.427 122 T N -2.381 112.166 114.554 -0.011 0.000 2.841 122 T HA 0.512 4.868 4.350 0.010 0.000 0.276 122 T C 0.844 175.514 174.700 -0.050 0.000 1.003 122 T CA -0.333 61.751 62.100 -0.028 0.000 0.995 122 T CB 1.305 70.147 68.868 -0.043 0.000 1.260 122 T HN 0.377 nan 8.240 nan 0.000 0.581 123 A N 0.106 122.900 122.820 -0.043 0.000 2.216 123 A HA 0.259 4.585 4.320 0.010 0.000 0.214 123 A C 1.075 178.622 177.584 -0.062 0.000 1.160 123 A CA 0.549 52.559 52.037 -0.044 0.000 0.725 123 A CB -0.951 18.027 19.000 -0.035 0.000 0.784 123 A HN 0.784 nan 8.150 nan 0.000 0.472 124 T N 1.934 116.434 114.554 -0.091 0.000 2.770 124 T HA 0.490 4.846 4.350 0.010 0.000 0.283 124 T C -2.920 171.679 174.700 -0.170 0.000 0.988 124 T CA -1.158 60.875 62.100 -0.111 0.000 0.957 124 T CB 1.662 70.469 68.868 -0.103 0.000 0.930 124 T HN -0.013 nan 8.240 nan 0.000 0.443 125 P HA 0.285 nan 4.420 nan 0.000 0.271 125 P C 0.051 177.217 177.300 -0.224 0.000 1.216 125 P CA 0.178 63.181 63.100 -0.161 0.000 0.771 125 P CB 0.320 31.965 31.700 -0.091 0.000 0.864 126 D N -0.752 119.441 120.400 -0.345 0.000 3.006 126 D HA -0.104 4.542 4.640 0.010 0.000 0.205 126 D C -0.524 175.456 176.300 -0.532 0.000 1.075 126 D CA 1.342 55.130 54.000 -0.353 0.000 1.000 126 D CB -1.746 38.976 40.800 -0.130 0.000 1.097 126 D HN 0.350 nan 8.370 nan 0.000 0.426 127 T N 0.263 114.383 114.554 -0.723 0.000 2.841 127 T HA 0.695 5.051 4.350 0.010 0.000 0.283 127 T C -0.199 174.081 174.700 -0.700 0.000 1.000 127 T CA -0.413 61.387 62.100 -0.500 0.000 0.977 127 T CB 1.335 70.071 68.868 -0.221 0.000 0.979 127 T HN -0.074 nan 8.240 nan 0.000 0.446 128 F N 0.902 120.872 119.950 0.033 0.000 2.576 128 F HA 0.475 5.008 4.527 0.009 0.000 0.313 128 F C 0.370 176.202 175.800 0.054 0.000 1.078 128 F CA -1.115 56.906 58.000 0.035 0.000 0.921 128 F CB 1.849 40.847 39.000 -0.004 0.000 1.232 128 F HN 0.431 nan 8.300 nan 0.000 0.459 129 E N 2.210 122.587 120.200 0.294 0.000 2.156 129 E HA 0.620 4.976 4.350 0.010 0.000 0.279 129 E C -1.681 175.113 176.600 0.324 0.000 0.965 129 E CA -0.494 56.082 56.400 0.294 0.000 0.789 129 E CB 1.470 31.361 29.700 0.319 0.000 1.098 129 E HN 0.473 nan 8.360 nan 0.000 0.397 130 V N 4.222 124.248 119.914 0.187 0.000 2.588 130 V HA 0.318 4.444 4.120 0.010 0.000 0.304 130 V C -0.387 175.602 176.094 -0.175 0.000 1.042 130 V CA -1.070 61.260 62.300 0.050 0.000 0.877 130 V CB 1.824 33.711 31.823 0.107 0.000 0.996 130 V HN 0.663 nan 8.190 nan 0.000 0.425 131 N N 2.355 120.751 118.700 -0.506 0.000 2.399 131 N HA 0.769 5.515 4.740 0.010 0.000 0.295 131 N C -0.634 174.730 175.510 -0.243 0.000 1.048 131 N CA -0.098 52.592 53.050 -0.600 0.000 0.886 131 N CB 1.871 39.611 38.487 -1.246 0.000 1.185 131 N HN 0.962 nan 8.380 nan 0.000 0.487 132 S N 1.164 116.765 115.700 -0.165 0.000 2.596 132 S HA 0.890 5.366 4.470 0.010 0.000 0.270 132 S C -1.242 173.331 174.600 -0.045 0.000 1.155 132 S CA -0.961 57.175 58.200 -0.108 0.000 0.827 132 S CB 1.075 64.145 63.200 -0.217 0.000 1.130 132 S HN 0.681 nan 8.310 nan 0.000 0.467 133 A N 0.813 123.626 122.820 -0.012 0.000 2.322 133 A HA 0.999 5.325 4.320 0.010 0.000 0.327 133 A C -0.818 176.824 177.584 0.098 0.000 1.134 133 A CA -0.955 51.072 52.037 -0.018 0.000 0.831 133 A CB 0.693 19.654 19.000 -0.064 0.000 1.288 133 A HN 1.730 nan 8.150 nan 0.000 0.472 134 F N -1.365 118.585 119.950 -0.000 0.000 2.654 134 F HA 0.784 5.315 4.527 0.007 0.000 0.308 134 F C -1.358 174.471 175.800 0.047 0.000 1.108 134 F CA -1.194 56.821 58.000 0.024 0.000 0.957 134 F CB 1.150 40.172 39.000 0.037 0.000 1.309 134 F HN 0.374 nan 8.300 nan 0.000 0.446 135 I N 3.349 124.046 120.570 0.211 0.000 2.378 135 I HA 0.397 4.573 4.170 0.010 0.000 0.291 135 I C -1.179 175.126 176.117 0.313 0.000 0.992 135 I CA -0.836 60.584 61.300 0.201 0.000 1.154 135 I CB 1.983 40.045 38.000 0.105 0.000 1.315 135 I HN 0.662 nan 8.210 nan 0.000 0.448 136 L N 7.615 129.072 121.223 0.390 0.000 2.276 136 L HA 0.395 4.741 4.340 0.010 0.000 0.286 136 L C -1.246 175.746 176.870 0.204 0.000 1.024 136 L CA -0.616 54.308 54.840 0.140 0.000 0.826 136 L CB 0.949 42.951 42.059 -0.095 0.000 1.211 136 L HN 0.516 nan 8.230 nan 0.000 0.422 137 Y N 6.061 126.358 120.300 -0.004 0.000 2.326 137 Y HA 0.442 5.000 4.550 0.013 0.000 0.337 137 Y C -0.471 175.419 175.900 -0.017 0.000 1.023 137 Y CA -0.420 57.673 58.100 -0.013 0.000 1.143 137 Y CB 0.606 39.050 38.460 -0.027 0.000 1.183 137 Y HN 0.502 nan 8.280 nan 0.000 0.485 138 R N 6.643 126.937 120.500 -0.344 0.000 2.439 138 R HA 0.298 4.644 4.340 0.010 0.000 0.310 138 R C -1.782 174.320 176.300 -0.331 0.000 0.955 138 R CA -0.416 55.569 56.100 -0.192 0.000 0.853 138 R CB 1.247 31.550 30.300 0.004 0.000 1.171 138 R HN 0.942 nan 8.270 nan 0.000 0.449 139 N N 3.874 122.494 118.700 -0.133 0.000 2.258 139 N HA 0.409 5.155 4.740 0.010 0.000 0.299 139 N C -1.232 174.269 175.510 -0.016 0.000 1.047 139 N CA -0.424 52.580 53.050 -0.078 0.000 0.814 139 N CB 2.109 40.647 38.487 0.086 0.000 1.413 139 N HN 0.757 nan 8.380 nan 0.000 0.478 140 R N 3.216 123.704 120.500 -0.019 0.000 2.764 140 R HA 0.510 4.856 4.340 0.010 0.000 0.270 140 R C 0.350 176.652 176.300 0.004 0.000 1.014 140 R CA -0.610 55.492 56.100 0.002 0.000 0.904 140 R CB 0.835 31.138 30.300 0.005 0.000 1.236 140 R HN 0.447 nan 8.270 nan 0.000 0.466 141 L N -0.884 120.347 121.223 0.014 0.000 6.328 141 L HA -0.430 3.916 4.340 0.010 0.000 0.053 141 L C 1.474 178.350 176.870 0.010 0.000 2.032 141 L CA 1.823 56.671 54.840 0.014 0.000 1.701 141 L CB -1.035 41.030 42.059 0.010 0.000 2.706 141 L HN 0.885 nan 8.230 nan 0.000 1.012 142 E N -0.620 119.583 120.200 0.005 0.000 2.075 142 E HA 0.013 4.369 4.350 0.010 0.000 0.190 142 E C 1.428 178.031 176.600 0.005 0.000 0.969 142 E CA 1.036 57.439 56.400 0.005 0.000 0.815 142 E CB 0.194 29.895 29.700 0.002 0.000 0.776 142 E HN 0.335 nan 8.360 nan 0.000 0.457 143 R N 0.017 120.516 120.500 -0.003 0.000 2.527 143 R HA 0.149 4.495 4.340 0.010 0.000 0.402 143 R C -0.270 176.017 176.300 -0.021 0.000 0.933 143 R CA -0.057 56.039 56.100 -0.006 0.000 1.171 143 R CB 0.941 31.237 30.300 -0.007 0.000 1.612 143 R HN 0.069 nan 8.270 nan 0.000 0.546 144 Q N 1.571 121.353 119.800 -0.030 0.000 2.267 144 Q HA 0.336 4.681 4.340 0.010 0.000 0.255 144 Q C -1.155 174.784 176.000 -0.101 0.000 0.923 144 Q CA 0.043 55.813 55.803 -0.056 0.000 0.925 144 Q CB 1.423 30.135 28.738 -0.044 0.000 1.195 144 Q HN -0.119 nan 8.270 nan 0.000 0.417 145 V N 4.867 124.692 119.914 -0.147 0.000 2.525 145 V HA 0.363 4.489 4.120 0.010 0.000 0.299 145 V C -1.142 174.767 176.094 -0.309 0.000 1.034 145 V CA -0.777 61.357 62.300 -0.276 0.000 0.863 145 V CB 2.103 33.777 31.823 -0.249 0.000 0.999 145 V HN 0.833 nan 8.190 nan 0.000 0.423 146 D N 5.472 125.625 120.400 -0.411 0.000 2.629 146 D HA 0.572 5.218 4.640 0.010 0.000 0.250 146 D C -0.767 175.118 176.300 -0.692 0.000 1.126 146 D CA -0.151 53.544 54.000 -0.507 0.000 0.852 146 D CB 2.948 43.499 40.800 -0.416 0.000 1.335 146 D HN 0.315 nan 8.370 nan 0.000 0.518 147 I N 1.831 121.995 120.570 -0.677 0.000 2.404 147 I HA 0.421 4.597 4.170 0.010 0.000 0.293 147 I C -0.668 175.100 176.117 -0.582 0.000 0.992 147 I CA -0.768 60.242 61.300 -0.483 0.000 1.149 147 I CB 1.137 39.018 38.000 -0.199 0.000 1.315 147 I HN 0.117 nan 8.210 nan 0.000 0.446 148 F N 4.060 124.043 119.950 0.055 0.000 2.532 148 F HA 0.811 5.340 4.527 0.004 0.000 0.321 148 F C 0.292 176.149 175.800 0.096 0.000 1.089 148 F CA -0.639 57.442 58.000 0.135 0.000 0.926 148 F CB 1.955 41.167 39.000 0.354 0.000 1.168 148 F HN 0.427 nan 8.300 nan 0.000 0.459 149 A N 1.198 124.098 122.820 0.133 0.000 2.479 149 A HA 1.015 5.341 4.320 0.010 0.000 0.296 149 A C -0.339 176.964 177.584 -0.469 0.000 1.121 149 A CA -0.226 51.681 52.037 -0.216 0.000 0.743 149 A CB 1.760 20.666 19.000 -0.156 0.000 1.323 149 A HN 1.274 nan 8.150 nan 0.000 0.415 150 G N -0.460 107.756 108.800 -0.975 0.000 2.323 150 G HA2 0.532 4.498 3.960 0.010 0.000 0.291 150 G HA3 0.532 4.498 3.960 0.010 0.000 0.291 150 G C -1.461 172.997 174.900 -0.736 0.000 1.278 150 G CA 0.001 44.658 45.100 -0.739 0.000 0.860 150 G HN 1.299 nan 8.290 nan 0.000 0.504 151 E N -0.911 119.156 120.200 -0.222 0.000 2.369 151 E HA 0.787 5.143 4.350 0.010 0.000 0.270 151 E C -0.879 175.812 176.600 0.151 0.000 0.909 151 E CA -1.131 55.257 56.400 -0.020 0.000 0.775 151 E CB 2.385 32.051 29.700 -0.057 0.000 1.270 151 E HN 0.508 nan 8.360 nan 0.000 0.445 152 R N 0.915 121.482 120.500 0.112 0.000 2.637 152 R HA 0.510 4.856 4.340 0.010 0.000 0.291 152 R C -0.528 175.751 176.300 -0.034 0.000 0.963 152 R CA -1.000 55.120 56.100 0.034 0.000 0.901 152 R CB 1.944 32.249 30.300 0.007 0.000 1.160 152 R HN 0.460 nan 8.270 nan 0.000 0.457 153 R N 1.965 122.455 120.500 -0.015 0.000 2.371 153 R HA 0.294 4.640 4.340 0.010 0.000 0.312 153 R C -1.160 175.193 176.300 0.088 0.000 0.980 153 R CA -0.792 55.325 56.100 0.029 0.000 0.867 153 R CB 1.301 31.665 30.300 0.106 0.000 1.163 153 R HN 0.477 nan 8.270 nan 0.000 0.492 154 D N 1.517 121.987 120.400 0.117 0.000 2.272 154 D HA 0.348 4.994 4.640 0.010 0.000 0.247 154 D C -0.380 176.011 176.300 0.152 0.000 0.990 154 D CA -0.626 53.467 54.000 0.155 0.000 0.931 154 D CB 2.511 43.450 40.800 0.233 0.000 1.195 154 D HN 0.029 nan 8.370 nan 0.000 0.477 155 V N 2.168 122.161 119.914 0.131 0.000 2.384 155 V HA 0.402 4.528 4.120 0.010 0.000 0.287 155 V C -0.082 176.058 176.094 0.076 0.000 1.020 155 V CA -0.632 61.733 62.300 0.108 0.000 0.850 155 V CB 1.165 33.043 31.823 0.091 0.000 0.987 155 V HN 0.286 nan 8.190 nan 0.000 0.436 156 L N 5.460 126.721 121.223 0.063 0.000 2.342 156 L HA 0.713 5.059 4.340 0.010 0.000 0.271 156 L C -0.141 176.789 176.870 0.100 0.000 1.008 156 L CA -0.823 54.023 54.840 0.011 0.000 0.818 156 L CB 2.243 44.188 42.059 -0.189 0.000 1.296 156 L HN 0.498 nan 8.230 nan 0.000 0.427 157 R N 1.687 122.243 120.500 0.094 0.000 2.480 157 R HA 0.449 4.795 4.340 0.010 0.000 0.306 157 R C -0.750 175.605 176.300 0.092 0.000 0.958 157 R CA -0.985 55.157 56.100 0.070 0.000 0.861 157 R CB 2.241 32.529 30.300 -0.020 0.000 1.171 157 R HN 0.521 nan 8.270 nan 0.000 0.445 158 R N 1.265 121.791 120.500 0.043 0.000 2.583 158 R HA 0.135 4.481 4.340 0.010 0.000 0.274 158 R C -0.401 175.765 176.300 -0.224 0.000 0.998 158 R CA 0.586 56.513 56.100 -0.287 0.000 1.081 158 R CB 0.533 30.703 30.300 -0.217 0.000 0.940 158 R HN 0.628 nan 8.270 nan 0.000 0.413 159 A N 1.979 124.626 122.820 -0.288 0.000 2.515 159 A HA 0.154 4.480 4.320 0.010 0.000 0.298 159 A C -1.128 176.360 177.584 -0.160 0.000 1.059 159 A CA -0.809 51.125 52.037 -0.172 0.000 0.698 159 A CB 1.716 20.646 19.000 -0.117 0.000 1.289 159 A HN 0.644 nan 8.150 nan 0.000 0.404 160 D N 1.733 122.067 120.400 -0.110 0.000 2.545 160 D HA 0.283 4.929 4.640 0.010 0.000 0.227 160 D C 0.101 176.365 176.300 -0.060 0.000 1.150 160 D CA 0.342 54.292 54.000 -0.083 0.000 1.046 160 D CB -0.392 40.369 40.800 -0.066 0.000 1.098 160 D HN 0.593 nan 8.370 nan 0.000 0.502 161 N N 0.745 119.413 118.700 -0.054 0.000 3.387 161 N HA 0.215 4.961 4.740 0.010 0.000 0.322 161 N C 0.355 175.864 175.510 -0.002 0.000 1.588 161 N CA -0.672 52.365 53.050 -0.021 0.000 0.778 161 N CB 0.144 38.625 38.487 -0.010 0.000 1.883 161 N HN -0.176 nan 8.380 nan 0.000 0.628 162 N N -1.041 117.675 118.700 0.027 0.000 2.409 162 N HA 0.113 4.859 4.740 0.010 0.000 0.179 162 N C 0.628 176.180 175.510 0.071 0.000 1.032 162 N CA 0.636 53.709 53.050 0.039 0.000 0.898 162 N CB -0.062 38.449 38.487 0.040 0.000 0.971 162 N HN 0.411 nan 8.380 nan 0.000 0.441 163 L N -1.456 119.841 121.223 0.124 0.000 2.701 163 L HA 0.350 4.696 4.340 0.010 0.000 0.238 163 L C 1.500 178.536 176.870 0.278 0.000 1.106 163 L CA 0.435 55.418 54.840 0.239 0.000 0.898 163 L CB 0.334 42.611 42.059 0.364 0.000 1.188 163 L HN 0.200 nan 8.230 nan 0.000 0.508 164 G N -1.143 107.698 108.800 0.067 0.000 2.232 164 G HA2 -0.256 3.710 3.960 0.010 0.000 0.226 164 G HA3 -0.256 3.710 3.960 0.010 0.000 0.226 164 G C 0.229 174.759 174.900 -0.616 0.000 0.996 164 G CA -0.145 44.814 45.100 -0.235 0.000 0.626 164 G HN 0.122 nan 8.290 nan 0.000 0.509 165 F N 0.923 120.771 119.950 -0.170 0.000 2.613 165 F HA 0.693 5.227 4.527 0.010 0.000 0.310 165 F C 0.367 175.990 175.800 -0.295 0.000 1.085 165 F CA -0.242 57.518 58.000 -0.401 0.000 0.945 165 F CB 2.249 40.655 39.000 -0.990 0.000 1.298 165 F HN 0.362 nan 8.300 nan 0.000 0.455 166 S N 1.015 116.683 115.700 -0.052 0.000 2.607 166 S HA 0.825 5.301 4.470 0.010 0.000 0.303 166 S C -1.004 173.573 174.600 -0.038 0.000 1.086 166 S CA -0.798 57.382 58.200 -0.033 0.000 0.995 166 S CB 1.674 64.842 63.200 -0.053 0.000 1.084 166 S HN 0.494 nan 8.310 nan 0.000 0.507 167 I N 2.152 122.720 120.570 -0.003 0.000 2.307 167 I HA 0.418 4.594 4.170 0.010 0.000 0.289 167 I C 1.070 177.202 176.117 0.025 0.000 1.021 167 I CA -0.775 60.549 61.300 0.040 0.000 1.224 167 I CB 1.286 39.349 38.000 0.104 0.000 1.376 167 I HN 0.928 nan 8.210 nan 0.000 0.470 168 A N 6.772 129.616 122.820 0.039 0.000 1.911 168 A HA 0.191 4.517 4.320 0.010 0.000 0.212 168 A C 0.868 178.507 177.584 0.092 0.000 1.189 168 A CA 0.937 53.000 52.037 0.043 0.000 0.639 168 A CB 0.283 19.300 19.000 0.028 0.000 0.839 168 A HN 0.628 nan 8.150 nan 0.000 0.449 169 K N -0.867 119.600 120.400 0.112 0.000 2.498 169 K HA 0.528 4.854 4.320 0.010 0.000 0.254 169 K C -1.303 175.377 176.600 0.133 0.000 0.933 169 K CA -0.589 55.781 56.287 0.139 0.000 0.806 169 K CB 2.672 35.253 32.500 0.135 0.000 1.301 169 K HN 0.262 nan 8.250 nan 0.000 0.432 170 R N 1.249 121.813 120.500 0.107 0.000 2.514 170 R HA 0.331 4.677 4.340 0.010 0.000 0.296 170 R C -1.375 174.866 176.300 -0.100 0.000 1.012 170 R CA -0.229 55.879 56.100 0.014 0.000 0.897 170 R CB 1.776 32.072 30.300 -0.008 0.000 1.184 170 R HN 0.546 nan 8.270 nan 0.000 0.440 171 T N 5.833 120.354 114.554 -0.055 0.000 2.779 171 T HA 0.465 4.821 4.350 0.010 0.000 0.280 171 T C -0.398 174.187 174.700 -0.193 0.000 0.987 171 T CA -0.429 61.617 62.100 -0.091 0.000 0.966 171 T CB 0.797 69.702 68.868 0.061 0.000 0.933 171 T HN 0.396 nan 8.240 nan 0.000 0.442 172 I N 3.630 124.026 120.570 -0.290 0.000 2.339 172 I HA 0.368 4.544 4.170 0.010 0.000 0.290 172 I C -0.317 175.662 176.117 -0.231 0.000 0.994 172 I CA -0.438 60.731 61.300 -0.218 0.000 1.191 172 I CB 1.178 39.008 38.000 -0.284 0.000 1.343 172 I HN 0.380 nan 8.210 nan 0.000 0.458 173 L N 6.893 128.029 121.223 -0.144 0.000 2.283 173 L HA 0.432 4.778 4.340 0.010 0.000 0.281 173 L C -0.657 176.197 176.870 -0.026 0.000 1.033 173 L CA -0.641 54.131 54.840 -0.113 0.000 0.848 173 L CB 1.021 42.991 42.059 -0.149 0.000 1.226 173 L HN 0.426 nan 8.230 nan 0.000 0.429 174 L N 3.243 124.455 121.223 -0.018 0.000 2.312 174 L HA 0.304 4.650 4.340 0.010 0.000 0.281 174 L C 0.075 176.945 176.870 -0.000 0.000 1.070 174 L CA 0.102 54.937 54.840 -0.009 0.000 0.805 174 L CB 1.015 43.037 42.059 -0.062 0.000 1.174 174 L HN 0.370 nan 8.230 nan 0.000 0.434 175 D N 6.135 126.527 120.400 -0.013 0.000 2.508 175 D HA 0.496 5.142 4.640 0.010 0.000 0.224 175 D C -0.452 175.850 176.300 0.005 0.000 1.171 175 D CA 0.356 54.346 54.000 -0.016 0.000 1.006 175 D CB 0.415 41.189 40.800 -0.044 0.000 1.073 175 D HN 0.621 nan 8.370 nan 0.000 0.513 176 A N 0.553 123.377 122.820 0.006 0.000 2.582 176 A HA 0.469 4.795 4.320 0.010 0.000 0.297 176 A C 0.526 178.119 177.584 0.015 0.000 1.059 176 A CA -0.493 51.552 52.037 0.013 0.000 0.705 176 A CB 1.026 20.044 19.000 0.031 0.000 1.279 176 A HN 0.233 nan 8.150 nan 0.000 0.404 177 S N 0.431 116.139 115.700 0.012 0.000 2.650 177 S HA 0.284 4.760 4.470 0.010 0.000 0.182 177 S C 0.795 175.426 174.600 0.052 0.000 0.832 177 S CA 1.003 59.216 58.200 0.022 0.000 0.860 177 S CB -0.513 62.685 63.200 -0.003 0.000 0.818 177 S HN 0.911 nan 8.310 nan 0.000 0.600 178 T N 3.907 118.479 114.554 0.030 0.000 2.916 178 T HA 0.427 4.783 4.350 0.010 0.000 0.303 178 T C -0.571 174.141 174.700 0.021 0.000 1.025 178 T CA -0.208 61.911 62.100 0.032 0.000 1.142 178 T CB 0.191 69.067 68.868 0.014 0.000 0.947 178 T HN 0.129 nan 8.240 nan 0.000 0.544 179 L N 4.292 125.527 121.223 0.019 0.000 2.319 179 L HA 0.222 4.568 4.340 0.010 0.000 0.280 179 L C 1.369 178.244 176.870 0.008 0.000 1.099 179 L CA 0.176 55.021 54.840 0.007 0.000 0.828 179 L CB 0.460 42.507 42.059 -0.020 0.000 1.150 179 L HN 0.667 nan 8.230 nan 0.000 0.442 180 L N 0.809 122.027 121.223 -0.008 0.000 2.395 180 L HA 0.022 4.368 4.340 0.010 0.000 0.218 180 L C 1.146 177.992 176.870 -0.041 0.000 1.130 180 L CA 0.447 55.261 54.840 -0.044 0.000 0.826 180 L CB -0.153 41.850 42.059 -0.093 0.000 0.941 180 L HN 0.642 nan 8.230 nan 0.000 0.451 181 S N 0.671 116.375 115.700 0.007 0.000 2.586 181 S HA 0.091 4.567 4.470 0.010 0.000 0.274 181 S C 1.333 175.962 174.600 0.049 0.000 1.281 181 S CA -0.758 57.468 58.200 0.044 0.000 1.035 181 S CB 0.860 64.195 63.200 0.225 0.000 0.962 181 S HN 0.373 nan 8.310 nan 0.000 0.512 182 N N 2.597 121.317 118.700 0.033 0.000 2.459 182 N HA -0.078 4.668 4.740 0.010 0.000 0.181 182 N C 0.009 175.537 175.510 0.030 0.000 1.046 182 N CA 0.596 53.660 53.050 0.023 0.000 0.904 182 N CB -0.675 37.820 38.487 0.013 0.000 0.964 182 N HN 0.717 nan 8.380 nan 0.000 0.444 183 N N -0.861 117.871 118.700 0.054 0.000 2.927 183 N HA 0.252 4.998 4.740 0.010 0.000 0.248 183 N C -1.684 173.867 175.510 0.068 0.000 1.443 183 N CA -0.839 52.235 53.050 0.039 0.000 0.870 183 N CB 0.624 39.123 38.487 0.021 0.000 1.444 183 N HN -0.037 nan 8.380 nan 0.000 0.519 184 L N 1.278 122.516 121.223 0.025 0.000 2.825 184 L HA 0.340 4.686 4.340 0.010 0.000 0.236 184 L C 0.917 177.799 176.870 0.020 0.000 1.301 184 L CA -0.347 54.532 54.840 0.065 0.000 0.977 184 L CB 0.515 42.653 42.059 0.131 0.000 1.300 184 L HN 0.820 nan 8.230 nan 0.000 0.486 185 S N -0.332 115.337 115.700 -0.053 0.000 2.607 185 S HA 0.062 4.538 4.470 0.010 0.000 0.224 185 S C 0.819 175.256 174.600 -0.273 0.000 0.969 185 S CA -0.216 57.902 58.200 -0.136 0.000 0.927 185 S CB -0.012 63.146 63.200 -0.071 0.000 0.772 185 S HN 0.483 nan 8.310 nan 0.000 0.533 186 M N -0.087 119.325 119.600 -0.313 0.000 2.654 186 M HA 0.660 5.146 4.480 0.010 0.000 0.310 186 M C -1.444 174.444 176.300 -0.686 0.000 1.211 186 M CA -1.091 53.958 55.300 -0.418 0.000 0.947 186 M CB -0.085 32.268 32.600 -0.411 0.000 1.647 186 M HN -0.018 nan 8.290 nan 0.000 0.481 187 F N 0.987 120.733 119.950 -0.341 0.000 2.422 187 F HA 0.667 5.204 4.527 0.016 0.000 0.333 187 F C -0.551 175.029 175.800 -0.367 0.000 1.095 187 F CA -0.242 57.542 58.000 -0.360 0.000 1.038 187 F CB 1.237 39.803 39.000 -0.723 0.000 1.156 187 F HN 0.428 nan 8.300 nan 0.000 0.483 188 F N 0.000 119.965 119.950 0.025 0.000 2.286 188 F HA 0.000 4.532 4.527 0.009 0.000 0.279 188 F CA 0.000 57.906 58.000 -0.157 0.000 1.383 188 F CB 0.000 38.779 39.000 -0.368 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574