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_F 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 0.000 176.903 177.300 -0.662 0.000 1.155 6 P CA 0.000 62.834 63.100 -0.444 0.000 0.800 6 P CB 0.000 31.531 31.700 -0.281 0.000 0.726 7 H N 1.017 119.821 119.070 -0.444 0.000 2.670 7 H HA 0.645 5.197 4.556 -0.005 0.000 0.361 7 H C -0.726 174.193 175.328 -0.681 0.000 1.169 7 H CA -0.315 55.514 56.048 -0.364 0.000 1.198 7 H CB 1.696 31.320 29.762 -0.230 0.000 1.700 7 H HN 0.224 nan 8.280 nan 0.000 0.542 8 F N -0.336 119.604 119.950 -0.015 0.000 2.561 8 F HA 0.230 4.754 4.527 -0.005 0.000 0.321 8 F C 1.041 176.813 175.800 -0.046 0.000 1.065 8 F CA -0.802 57.169 58.000 -0.047 0.000 0.934 8 F CB 0.921 39.935 39.000 0.023 0.000 1.215 8 F HN 0.442 nan 8.300 nan 0.000 0.471 9 F N 0.471 120.595 119.950 0.291 0.000 2.333 9 F HA -0.128 4.398 4.527 -0.002 0.000 0.300 9 F C 2.334 178.294 175.800 0.268 0.000 1.083 9 F CA 0.968 59.156 58.000 0.314 0.000 1.395 9 F CB -0.120 39.038 39.000 0.264 0.000 1.056 9 F HN 0.469 nan 8.300 nan 0.000 0.529 10 K N -0.151 120.457 120.400 0.347 0.000 2.360 10 K HA -0.178 4.139 4.320 -0.005 0.000 0.201 10 K C 2.017 178.688 176.600 0.118 0.000 1.046 10 K CA 1.276 57.690 56.287 0.212 0.000 0.940 10 K CB -0.259 32.324 32.500 0.138 0.000 0.748 10 K HN 0.121 nan 8.250 nan 0.000 0.465 11 T N -0.132 114.436 114.554 0.023 0.000 2.962 11 T HA -0.065 4.282 4.350 -0.005 0.000 0.270 11 T C 0.886 175.440 174.700 -0.244 0.000 1.088 11 T CA 0.934 62.923 62.100 -0.185 0.000 1.127 11 T CB -0.111 68.545 68.868 -0.355 0.000 0.883 11 T HN 0.200 nan 8.240 nan 0.000 0.493 12 F N 1.130 121.158 119.950 0.130 0.000 2.797 12 F HA 0.315 4.841 4.527 -0.001 0.000 0.302 12 F C 1.084 176.975 175.800 0.153 0.000 1.130 12 F CA -0.191 57.892 58.000 0.139 0.000 1.387 12 F CB 0.182 39.280 39.000 0.163 0.000 1.107 12 F HN 0.044 nan 8.300 nan 0.000 0.577 13 E N 0.305 120.660 120.200 0.259 0.000 2.266 13 E HA 0.009 4.356 4.350 -0.005 0.000 0.277 13 E C -0.698 176.025 176.600 0.206 0.000 1.018 13 E CA -0.677 55.858 56.400 0.226 0.000 0.840 13 E CB 1.098 30.902 29.700 0.173 0.000 1.082 13 E HN 0.193 nan 8.360 nan 0.000 0.395 14 W N 4.257 125.602 121.300 0.076 0.000 2.315 14 W HA 0.238 4.894 4.660 -0.006 0.000 0.316 14 W C -2.130 174.418 176.519 0.048 0.000 1.211 14 W CA -1.976 55.402 57.345 0.055 0.000 1.201 14 W CB 0.728 30.218 29.460 0.050 0.000 1.184 14 W HN 0.413 nan 8.180 nan 0.000 0.544 15 P HA -0.055 nan 4.420 nan 0.000 0.265 15 P C -0.283 177.094 177.300 0.127 0.000 1.187 15 P CA 0.486 63.520 63.100 -0.110 0.000 0.766 15 P CB 0.632 32.176 31.700 -0.261 0.000 0.820 16 S N 2.146 117.911 115.700 0.108 0.000 2.562 16 S HA 0.097 4.564 4.470 -0.005 0.000 0.281 16 S C 0.328 175.010 174.600 0.136 0.000 1.333 16 S CA -0.703 57.578 58.200 0.136 0.000 1.052 16 S CB 0.090 63.349 63.200 0.099 0.000 0.884 16 S HN 0.390 nan 8.310 nan 0.000 0.506 17 K N 2.807 123.295 120.400 0.147 0.000 2.489 17 K HA 0.173 4.490 4.320 -0.005 0.000 0.278 17 K C -0.112 176.547 176.600 0.097 0.000 1.000 17 K CA -0.011 56.353 56.287 0.129 0.000 1.012 17 K CB -0.059 32.509 32.500 0.112 0.000 0.903 17 K HN 0.455 nan 8.250 nan 0.000 0.485 18 A N 2.828 125.698 122.820 0.084 0.000 2.440 18 A HA 0.447 4.764 4.320 -0.005 0.000 0.251 18 A C 0.212 177.828 177.584 0.055 0.000 1.089 18 A CA -0.015 52.058 52.037 0.061 0.000 0.779 18 A CB -0.057 18.973 19.000 0.050 0.000 1.022 18 A HN 0.946 nan 8.150 nan 0.000 0.492 19 A N 2.606 125.450 122.820 0.040 0.000 2.488 19 A HA 0.526 4.843 4.320 -0.005 0.000 0.249 19 A C 1.017 178.606 177.584 0.009 0.000 1.083 19 A CA 0.272 52.321 52.037 0.021 0.000 0.768 19 A CB -0.281 18.707 19.000 -0.020 0.000 1.017 19 A HN 1.670 nan 8.150 nan 0.000 0.496 20 G N 0.540 109.346 108.800 0.010 0.000 2.636 20 G HA2 0.350 4.307 3.960 -0.005 0.000 0.246 20 G HA3 0.350 4.307 3.960 -0.005 0.000 0.246 20 G C 0.966 175.860 174.900 -0.010 0.000 1.216 20 G CA -0.496 44.608 45.100 0.008 0.000 0.854 20 G HN 0.749 nan 8.290 nan 0.000 0.572 21 L N -0.103 121.119 121.223 -0.002 0.000 2.043 21 L HA -0.182 4.155 4.340 -0.005 0.000 0.212 21 L C 2.888 179.748 176.870 -0.015 0.000 1.075 21 L CA 1.691 56.529 54.840 -0.005 0.000 0.752 21 L CB -0.371 41.691 42.059 0.005 0.000 0.891 21 L HN 0.532 nan 8.230 nan 0.000 0.432 22 E N 0.003 120.196 120.200 -0.012 0.000 2.047 22 E HA -0.215 4.132 4.350 -0.005 0.000 0.191 22 E C 1.922 178.499 176.600 -0.039 0.000 0.987 22 E CA 0.975 57.367 56.400 -0.014 0.000 0.799 22 E CB -0.358 29.342 29.700 -0.000 0.000 0.752 22 E HN 0.242 nan 8.360 nan 0.000 0.449 23 L N 0.792 121.977 121.223 -0.063 0.000 2.056 23 L HA -0.189 4.148 4.340 -0.005 0.000 0.207 23 L C 2.259 179.007 176.870 -0.203 0.000 1.078 23 L CA 1.763 56.514 54.840 -0.147 0.000 0.749 23 L CB -0.587 41.364 42.059 -0.180 0.000 0.901 23 L HN 0.055 nan 8.230 nan 0.000 0.433 24 Q N 0.220 119.937 119.800 -0.138 0.000 2.045 24 Q HA -0.290 4.047 4.340 -0.005 0.000 0.206 24 Q C 2.241 178.162 176.000 -0.132 0.000 0.991 24 Q CA 2.512 58.239 55.803 -0.127 0.000 0.851 24 Q CB -0.676 28.024 28.738 -0.062 0.000 0.911 24 Q HN 0.693 nan 8.270 nan 0.000 0.418 25 N N -0.539 118.109 118.700 -0.085 0.000 2.120 25 N HA -0.196 4.541 4.740 -0.005 0.000 0.188 25 N C 1.558 177.006 175.510 -0.102 0.000 1.024 25 N CA 1.456 54.465 53.050 -0.070 0.000 0.852 25 N CB -0.018 38.457 38.487 -0.020 0.000 1.003 25 N HN 0.405 nan 8.380 nan 0.000 0.424 26 E N 0.472 120.619 120.200 -0.088 0.000 2.058 26 E HA -0.184 4.163 4.350 -0.005 0.000 0.194 26 E C 2.167 178.651 176.600 -0.194 0.000 0.997 26 E CA 1.162 57.535 56.400 -0.045 0.000 0.801 26 E CB -0.065 29.670 29.700 0.059 0.000 0.746 26 E HN 0.438 nan 8.360 nan 0.000 0.450 27 I N 1.034 121.352 120.570 -0.420 0.000 2.202 27 I HA -0.256 3.911 4.170 -0.005 0.000 0.242 27 I C 2.299 178.120 176.117 -0.494 0.000 1.091 27 I CA 1.153 62.055 61.300 -0.663 0.000 1.368 27 I CB -0.199 37.359 38.000 -0.735 0.000 1.058 27 I HN 0.099 nan 8.210 nan 0.000 0.410 28 E N 0.318 120.291 120.200 -0.379 0.000 2.049 28 E HA -0.282 4.065 4.350 -0.005 0.000 0.198 28 E C 2.265 178.353 176.600 -0.854 0.000 1.007 28 E CA 1.252 57.325 56.400 -0.544 0.000 0.809 28 E CB -0.084 29.358 29.700 -0.429 0.000 0.749 28 E HN 0.432 nan 8.360 nan 0.000 0.450 29 Q N -0.116 119.407 119.800 -0.462 0.000 2.084 29 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 29 Q C 2.068 178.005 176.000 -0.104 0.000 0.978 29 Q CA 0.999 56.672 55.803 -0.217 0.000 0.844 29 Q CB -0.493 28.233 28.738 -0.019 0.000 0.898 29 Q HN 0.294 nan 8.270 nan 0.000 0.426 30 F N 0.863 120.672 119.950 -0.235 0.000 2.043 30 F HA -0.327 4.197 4.527 -0.005 0.000 0.297 30 F C 1.991 177.734 175.800 -0.094 0.000 1.118 30 F CA 1.588 59.477 58.000 -0.184 0.000 1.202 30 F CB -0.559 38.212 39.000 -0.381 0.000 0.965 30 F HN 0.029 nan 8.300 nan 0.000 0.482 31 Y N -0.553 119.608 120.300 -0.231 0.000 2.165 31 Y HA -0.253 4.294 4.550 -0.005 0.000 0.286 31 Y C 2.468 178.320 175.900 -0.079 0.000 1.155 31 Y CA 1.411 59.385 58.100 -0.210 0.000 1.164 31 Y CB -1.520 36.896 38.460 -0.075 0.000 0.978 31 Y HN 0.159 nan 8.280 nan 0.000 0.513 32 Y N -0.334 120.001 120.300 0.058 0.000 2.224 32 Y HA -0.168 4.379 4.550 -0.005 0.000 0.289 32 Y C 2.427 178.281 175.900 -0.076 0.000 1.146 32 Y CA 0.716 58.815 58.100 -0.002 0.000 1.182 32 Y CB -0.972 37.498 38.460 0.016 0.000 0.983 32 Y HN 0.078 nan 8.280 nan 0.000 0.524 33 R N 0.020 120.545 120.500 0.042 0.000 2.073 33 R HA -0.138 4.199 4.340 -0.005 0.000 0.229 33 R C 2.205 178.424 176.300 -0.135 0.000 1.120 33 R CA 1.170 57.239 56.100 -0.052 0.000 0.967 33 R CB -0.365 29.905 30.300 -0.050 0.000 0.862 33 R HN 0.408 nan 8.270 nan 0.000 0.436 34 E N 0.989 121.040 120.200 -0.249 0.000 2.058 34 E HA -0.227 4.120 4.350 -0.005 0.000 0.194 34 E C 1.916 178.427 176.600 -0.147 0.000 0.997 34 E CA 1.453 57.741 56.400 -0.186 0.000 0.801 34 E CB -0.025 29.522 29.700 -0.256 0.000 0.746 34 E HN 0.338 nan 8.360 nan 0.000 0.450 35 A N 1.072 123.801 122.820 -0.151 0.000 1.902 35 A HA -0.221 4.096 4.320 -0.005 0.000 0.217 35 A C 2.132 179.562 177.584 -0.256 0.000 1.181 35 A CA 1.388 53.281 52.037 -0.241 0.000 0.623 35 A CB -0.513 18.452 19.000 -0.058 0.000 0.818 35 A HN 0.292 nan 8.150 nan 0.000 0.443 36 Q N -0.254 119.411 119.800 -0.226 0.000 2.096 36 Q HA -0.216 4.121 4.340 -0.005 0.000 0.208 36 Q C 2.223 177.951 176.000 -0.452 0.000 0.993 36 Q CA 1.725 57.285 55.803 -0.405 0.000 0.862 36 Q CB -0.533 28.030 28.738 -0.292 0.000 0.915 36 Q HN 0.735 nan 8.270 nan 0.000 0.416 37 L N 0.193 121.269 121.223 -0.244 0.000 2.012 37 L HA -0.231 4.106 4.340 -0.005 0.000 0.210 37 L C 2.541 179.263 176.870 -0.248 0.000 1.073 37 L CA 1.046 55.791 54.840 -0.157 0.000 0.748 37 L CB -0.548 41.511 42.059 0.001 0.000 0.891 37 L HN 0.230 nan 8.230 nan 0.000 0.431 38 L N -0.630 120.386 121.223 -0.345 0.000 2.056 38 L HA -0.206 4.131 4.340 -0.005 0.000 0.207 38 L C 2.163 178.876 176.870 -0.263 0.000 1.078 38 L CA 1.080 55.661 54.840 -0.432 0.000 0.749 38 L CB -0.561 41.089 42.059 -0.681 0.000 0.901 38 L HN 0.276 nan 8.230 nan 0.000 0.433 39 D N -1.273 119.009 120.400 -0.197 0.000 2.269 39 D HA -0.133 4.504 4.640 -0.005 0.000 0.208 39 D C 1.745 178.096 176.300 0.087 0.000 0.963 39 D CA 1.075 55.056 54.000 -0.033 0.000 0.864 39 D CB -0.064 40.726 40.800 -0.017 0.000 0.936 39 D HN 0.350 nan 8.370 nan 0.000 0.505 40 H N -0.010 118.984 119.070 -0.127 0.000 2.551 40 H HA 0.297 4.850 4.556 -0.005 0.000 0.271 40 H C 0.245 175.452 175.328 -0.201 0.000 0.984 40 H CA -0.082 55.893 56.048 -0.121 0.000 1.164 40 H CB 0.210 29.919 29.762 -0.088 0.000 1.437 40 H HN 0.007 nan 8.280 nan 0.000 0.550 41 R N -0.466 119.877 120.500 -0.262 0.000 3.423 41 R HA -0.139 4.198 4.340 -0.005 0.000 0.271 41 R C -0.005 175.912 176.300 -0.639 0.000 1.093 41 R CA 0.574 56.251 56.100 -0.704 0.000 0.730 41 R CB -2.091 28.015 30.300 -0.324 0.000 1.190 41 R HN 0.312 nan 8.270 nan 0.000 0.437 42 A N 0.342 122.919 122.820 -0.404 0.000 3.168 42 A HA 0.310 4.627 4.320 -0.005 0.000 0.260 42 A C 0.799 178.343 177.584 -0.067 0.000 1.598 42 A CA -0.444 51.502 52.037 -0.151 0.000 1.285 42 A CB -0.413 18.567 19.000 -0.034 0.000 1.149 42 A HN 0.458 nan 8.150 nan 0.000 0.630 43 Y N 0.184 120.544 120.300 0.101 0.000 2.181 43 Y HA -0.225 4.322 4.550 -0.005 0.000 0.288 43 Y C 2.174 178.192 175.900 0.196 0.000 1.146 43 Y CA 1.814 59.995 58.100 0.136 0.000 1.164 43 Y CB -0.038 38.467 38.460 0.075 0.000 0.982 43 Y HN 0.547 nan 8.280 nan 0.000 0.515 44 E N 0.417 120.784 120.200 0.279 0.000 2.051 44 E HA -0.202 4.145 4.350 -0.005 0.000 0.192 44 E C 2.350 179.094 176.600 0.240 0.000 0.991 44 E CA 1.276 57.821 56.400 0.242 0.000 0.799 44 E CB -0.466 29.337 29.700 0.170 0.000 0.748 44 E HN 0.436 nan 8.360 nan 0.000 0.449 45 A N 0.101 123.030 122.820 0.182 0.000 1.972 45 A HA -0.170 4.147 4.320 -0.005 0.000 0.219 45 A C 2.002 179.676 177.584 0.151 0.000 1.169 45 A CA 1.365 53.483 52.037 0.136 0.000 0.635 45 A CB -0.937 18.121 19.000 0.096 0.000 0.810 45 A HN 0.527 nan 8.150 nan 0.000 0.446 46 W N -0.536 120.778 121.300 0.024 0.000 2.407 46 W HA -0.119 4.537 4.660 -0.005 0.000 0.305 46 W C 1.710 178.247 176.519 0.028 0.000 1.196 46 W CA 1.508 58.846 57.345 -0.011 0.000 1.311 46 W CB -0.562 28.865 29.460 -0.056 0.000 1.135 46 W HN 0.318 nan 8.180 nan 0.000 0.514 47 F N 1.843 121.715 119.950 -0.130 0.000 2.192 47 F HA -0.235 4.289 4.527 -0.005 0.000 0.301 47 F C 2.203 177.841 175.800 -0.269 0.000 1.079 47 F CA 2.389 60.181 58.000 -0.347 0.000 1.303 47 F CB -0.936 38.010 39.000 -0.091 0.000 1.024 47 F HN -0.043 nan 8.300 nan 0.000 0.494 48 A N -0.044 122.673 122.820 -0.171 0.000 2.178 48 A HA -0.088 4.229 4.320 -0.005 0.000 0.218 48 A C 2.116 179.559 177.584 -0.234 0.000 1.157 48 A CA 1.418 53.343 52.037 -0.187 0.000 0.689 48 A CB -1.034 17.950 19.000 -0.028 0.000 0.787 48 A HN 0.509 nan 8.150 nan 0.000 0.465 49 L N -0.674 120.367 121.223 -0.305 0.000 2.509 49 L HA 0.161 4.498 4.340 -0.005 0.000 0.222 49 L C 0.119 176.846 176.870 -0.238 0.000 1.123 49 L CA -0.148 54.580 54.840 -0.188 0.000 0.856 49 L CB -0.339 41.642 42.059 -0.130 0.000 0.985 49 L HN 0.250 nan 8.230 nan 0.000 0.456 50 L N 0.864 121.822 121.223 -0.442 0.000 2.313 50 L HA 0.176 4.513 4.340 -0.005 0.000 0.282 50 L C -0.020 176.725 176.870 -0.208 0.000 1.092 50 L CA -0.432 54.196 54.840 -0.352 0.000 0.831 50 L CB 0.471 42.207 42.059 -0.538 0.000 1.159 50 L HN 0.000 nan 8.230 nan 0.000 0.442 51 D N 3.020 123.355 120.400 -0.107 0.000 2.400 51 D HA -0.009 4.628 4.640 -0.005 0.000 0.238 51 D C 1.068 177.294 176.300 -0.123 0.000 1.157 51 D CA -0.065 53.870 54.000 -0.109 0.000 0.889 51 D CB 1.114 41.877 40.800 -0.061 0.000 1.199 51 D HN 0.362 nan 8.370 nan 0.000 0.436 52 K N 1.109 121.339 120.400 -0.283 0.000 2.209 52 K HA -0.145 4.172 4.320 -0.005 0.000 0.204 52 K C 0.706 177.222 176.600 -0.140 0.000 1.048 52 K CA 0.956 56.962 56.287 -0.470 0.000 0.940 52 K CB -0.112 32.115 32.500 -0.456 0.000 0.729 52 K HN 0.474 nan 8.250 nan 0.000 0.451 53 D N 0.352 120.713 120.400 -0.065 0.000 2.395 53 D HA 0.020 4.657 4.640 -0.005 0.000 0.226 53 D C 0.409 176.754 176.300 0.075 0.000 1.146 53 D CA -0.582 53.423 54.000 0.010 0.000 0.830 53 D CB -0.746 40.048 40.800 -0.009 0.000 0.958 53 D HN -0.019 nan 8.370 nan 0.000 0.501 54 I N 1.794 122.425 120.570 0.102 0.000 2.906 54 I HA -0.062 4.105 4.170 -0.005 0.000 0.302 54 I C -0.061 176.205 176.117 0.248 0.000 1.220 54 I CA 0.572 61.971 61.300 0.164 0.000 1.441 54 I CB 0.236 38.327 38.000 0.152 0.000 1.336 54 I HN 0.224 nan 8.210 nan 0.000 0.565 55 H N 7.985 127.150 119.070 0.158 0.000 2.595 55 H HA 0.215 4.769 4.556 -0.004 0.000 0.313 55 H C -1.872 173.620 175.328 0.273 0.000 1.023 55 H CA -0.885 55.271 56.048 0.180 0.000 1.218 55 H CB 0.693 30.514 29.762 0.097 0.000 1.403 55 H HN 0.706 nan 8.280 nan 0.000 0.477 56 Y N 7.275 127.591 120.300 0.028 0.000 2.402 56 Y HA 0.270 4.817 4.550 -0.005 0.000 0.332 56 Y C -1.868 174.059 175.900 0.045 0.000 0.960 56 Y CA -0.951 57.164 58.100 0.026 0.000 1.228 56 Y CB 0.363 38.892 38.460 0.117 0.000 1.120 56 Y HN 0.536 nan 8.280 nan 0.000 0.491 57 F N 8.069 127.771 119.950 -0.414 0.000 2.529 57 F HA 0.577 5.101 4.527 -0.005 0.000 0.320 57 F C -1.397 174.305 175.800 -0.163 0.000 1.118 57 F CA -1.607 56.227 58.000 -0.276 0.000 0.915 57 F CB 1.688 40.366 39.000 -0.538 0.000 1.161 57 F HN 0.477 nan 8.300 nan 0.000 0.445 58 M N 10.097 129.468 119.600 -0.382 0.000 2.007 58 M HA 0.447 4.924 4.480 -0.005 0.000 0.285 58 M C -2.921 173.073 176.300 -0.511 0.000 0.893 58 M CA -1.879 53.182 55.300 -0.399 0.000 0.925 58 M CB 1.390 34.009 32.600 0.032 0.000 1.568 58 M HN 0.256 nan 8.290 nan 0.000 0.414 59 P HA 0.170 nan 4.420 nan 0.000 0.274 59 P C -0.751 176.472 177.300 -0.128 0.000 1.237 59 P CA -0.217 62.600 63.100 -0.472 0.000 0.793 59 P CB 0.638 32.161 31.700 -0.295 0.000 0.977 60 L N 1.009 122.127 121.223 -0.176 0.000 2.461 60 L HA 0.272 4.609 4.340 -0.005 0.000 0.272 60 L C 1.277 178.160 176.870 0.021 0.000 1.197 60 L CA 0.198 54.938 54.840 -0.167 0.000 0.836 60 L CB -0.225 41.720 42.059 -0.189 0.000 1.105 60 L HN 0.404 nan 8.230 nan 0.000 0.477 61 R N 0.740 121.240 120.500 -0.001 0.000 2.621 61 R HA 0.581 4.918 4.340 -0.005 0.000 0.292 61 R C -0.927 175.290 176.300 -0.139 0.000 0.969 61 R CA -0.409 55.573 56.100 -0.196 0.000 0.887 61 R CB 1.985 32.142 30.300 -0.239 0.000 1.180 61 R HN 0.842 nan 8.270 nan 0.000 0.450 62 T N -0.115 114.325 114.554 -0.190 0.000 2.916 62 T HA 0.414 4.761 4.350 -0.005 0.000 0.292 62 T C -0.572 174.064 174.700 -0.107 0.000 1.055 62 T CA -1.121 60.915 62.100 -0.107 0.000 1.009 62 T CB 1.411 70.237 68.868 -0.070 0.000 1.118 62 T HN 0.446 nan 8.240 nan 0.000 0.497 63 N N 2.715 121.376 118.700 -0.065 0.000 2.401 63 N HA 0.304 5.041 4.740 -0.005 0.000 0.255 63 N C -0.383 175.103 175.510 -0.040 0.000 1.110 63 N CA -0.392 52.627 53.050 -0.052 0.000 0.949 63 N CB 0.512 38.978 38.487 -0.036 0.000 1.110 63 N HN 0.414 nan 8.380 nan 0.000 0.490 64 R N 1.447 121.923 120.500 -0.039 0.000 2.795 64 R HA 0.454 4.791 4.340 -0.005 0.000 0.275 64 R C 0.339 176.631 176.300 -0.014 0.000 0.981 64 R CA -0.815 55.272 56.100 -0.023 0.000 0.917 64 R CB 1.292 31.579 30.300 -0.021 0.000 1.202 64 R HN 0.375 nan 8.270 nan 0.000 0.469 65 M N 2.083 121.680 119.600 -0.005 0.000 2.245 65 M HA 0.125 4.602 4.480 -0.005 0.000 0.330 65 M C 1.895 178.200 176.300 0.008 0.000 1.098 65 M CA 0.151 55.451 55.300 0.001 0.000 1.172 65 M CB 0.043 32.645 32.600 0.004 0.000 1.467 65 M HN 0.568 nan 8.290 nan 0.000 0.454 66 I N 1.231 121.808 120.570 0.012 0.000 2.236 66 I HA -0.323 3.844 4.170 -0.005 0.000 0.249 66 I C 2.067 178.204 176.117 0.033 0.000 1.102 66 I CA 1.299 62.613 61.300 0.023 0.000 1.365 66 I CB -0.451 37.565 38.000 0.027 0.000 1.051 66 I HN 0.594 nan 8.210 nan 0.000 0.420 67 R N 0.989 121.505 120.500 0.028 0.000 2.316 67 R HA -0.000 4.337 4.340 -0.005 0.000 0.202 67 R C 0.618 176.938 176.300 0.033 0.000 1.029 67 R CA 0.647 56.767 56.100 0.032 0.000 1.018 67 R CB -0.502 29.813 30.300 0.025 0.000 0.888 67 R HN 0.518 nan 8.270 nan 0.000 0.471 68 E N -0.670 119.547 120.200 0.029 0.000 2.869 68 E HA 0.155 4.502 4.350 -0.005 0.000 0.207 68 E C 1.053 177.671 176.600 0.031 0.000 0.986 68 E CA -0.224 56.194 56.400 0.029 0.000 1.131 68 E CB 0.913 30.625 29.700 0.020 0.000 1.098 68 E HN 0.241 nan 8.360 nan 0.000 0.459 69 G N 1.893 110.717 108.800 0.040 0.000 2.448 69 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.219 69 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.219 69 G C 1.459 176.396 174.900 0.062 0.000 1.127 69 G CA 0.637 45.763 45.100 0.043 0.000 0.766 69 G HN 0.348 nan 8.290 nan 0.000 0.552 70 E N 0.898 121.140 120.200 0.071 0.000 2.267 70 E HA -0.138 4.209 4.350 -0.005 0.000 0.197 70 E C 1.874 178.524 176.600 0.084 0.000 0.998 70 E CA 0.721 57.171 56.400 0.084 0.000 0.830 70 E CB -0.435 29.310 29.700 0.075 0.000 0.751 70 E HN 0.492 nan 8.360 nan 0.000 0.491 71 L N 0.730 121.988 121.223 0.058 0.000 2.628 71 L HA 0.176 4.513 4.340 -0.005 0.000 0.229 71 L C 2.351 179.234 176.870 0.022 0.000 1.137 71 L CA 0.054 54.922 54.840 0.047 0.000 0.909 71 L CB -0.120 41.957 42.059 0.030 0.000 1.137 71 L HN 0.101 nan 8.230 nan 0.000 0.470 72 E N 0.572 120.775 120.200 0.006 0.000 2.110 72 E HA -0.153 4.194 4.350 -0.005 0.000 0.193 72 E C -0.192 176.254 176.600 -0.257 0.000 0.988 72 E CA 1.099 57.418 56.400 -0.136 0.000 0.804 72 E CB 0.254 29.844 29.700 -0.183 0.000 0.745 72 E HN 0.339 nan 8.360 nan 0.000 0.458 73 Y N 0.366 120.686 120.300 0.033 0.000 2.446 73 Y HA 0.182 4.729 4.550 -0.005 0.000 0.338 73 Y C 0.391 176.322 175.900 0.051 0.000 1.055 73 Y CA -0.898 57.222 58.100 0.032 0.000 1.101 73 Y CB 1.703 40.189 38.460 0.044 0.000 1.221 73 Y HN -0.058 nan 8.280 nan 0.000 0.460 74 S N 0.773 116.599 115.700 0.210 0.000 2.566 74 S HA 0.383 4.850 4.470 -0.005 0.000 0.280 74 S C 0.447 175.192 174.600 0.242 0.000 1.343 74 S CA -0.279 58.024 58.200 0.170 0.000 1.036 74 S CB 0.546 63.819 63.200 0.123 0.000 0.866 74 S HN 0.929 nan 8.310 nan 0.000 0.526 75 G N 0.119 109.027 108.800 0.181 0.000 2.531 75 G HA2 0.336 4.293 3.960 -0.005 0.000 0.313 75 G HA3 0.336 4.293 3.960 -0.005 0.000 0.313 75 G C 0.240 175.219 174.900 0.131 0.000 1.238 75 G CA -0.367 44.827 45.100 0.156 0.000 0.994 75 G HN 0.798 nan 8.290 nan 0.000 0.493 76 D N -1.026 119.400 120.400 0.043 0.000 2.157 76 D HA -0.164 4.473 4.640 -0.005 0.000 0.191 76 D C 1.897 178.182 176.300 -0.024 0.000 1.004 76 D CA 1.550 55.520 54.000 -0.050 0.000 0.854 76 D CB 0.311 41.078 40.800 -0.054 0.000 0.936 76 D HN 0.214 nan 8.370 nan 0.000 0.446 77 Q N 0.247 120.056 119.800 0.014 0.000 2.220 77 Q HA 0.155 4.492 4.340 -0.005 0.000 0.205 77 Q C -0.638 175.387 176.000 0.042 0.000 0.865 77 Q CA 0.182 55.997 55.803 0.020 0.000 0.960 77 Q CB 0.695 29.442 28.738 0.015 0.000 1.097 77 Q HN 0.411 nan 8.270 nan 0.000 0.493 78 D N -0.210 120.231 120.400 0.068 0.000 2.385 78 D HA 0.343 4.980 4.640 -0.005 0.000 0.254 78 D C 0.586 176.940 176.300 0.089 0.000 1.053 78 D CA -0.642 53.403 54.000 0.074 0.000 0.992 78 D CB 1.343 42.195 40.800 0.086 0.000 1.145 78 D HN -0.062 nan 8.370 nan 0.000 0.523 79 L N 0.174 121.433 121.223 0.059 0.000 2.474 79 L HA 0.447 4.784 4.340 -0.005 0.000 0.259 79 L C 0.531 177.428 176.870 0.044 0.000 1.232 79 L CA 0.059 54.926 54.840 0.045 0.000 0.821 79 L CB 0.223 42.284 42.059 0.004 0.000 1.108 79 L HN 0.461 nan 8.230 nan 0.000 0.495 80 A N -0.902 121.923 122.820 0.008 0.000 2.581 80 A HA 0.424 4.741 4.320 -0.005 0.000 0.290 80 A C 0.100 177.579 177.584 -0.175 0.000 1.119 80 A CA -0.622 51.374 52.037 -0.067 0.000 0.670 80 A CB 0.844 19.967 19.000 0.205 0.000 1.280 80 A HN 0.768 nan 8.150 nan 0.000 0.425 81 H N -0.683 118.355 119.070 -0.054 0.000 2.403 81 H HA 0.213 4.766 4.556 -0.005 0.000 0.298 81 H C -0.492 174.592 175.328 -0.406 0.000 1.059 81 H CA 1.460 57.380 56.048 -0.214 0.000 1.363 81 H CB 0.051 29.696 29.762 -0.196 0.000 1.410 81 H HN 0.459 nan 8.280 nan 0.000 0.528 82 F N -0.065 119.985 119.950 0.167 0.000 2.588 82 F HA 0.322 4.846 4.527 -0.005 0.000 0.310 82 F C -0.634 175.345 175.800 0.298 0.000 1.082 82 F CA -1.005 57.136 58.000 0.235 0.000 0.929 82 F CB 2.527 41.718 39.000 0.319 0.000 1.254 82 F HN -0.224 nan 8.300 nan 0.000 0.455 83 D N 1.938 122.657 120.400 0.531 0.000 2.474 83 D HA 0.178 4.816 4.640 -0.005 0.000 0.234 83 D C -1.311 175.233 176.300 0.405 0.000 1.323 83 D CA -0.180 54.117 54.000 0.494 0.000 0.915 83 D CB 0.537 41.595 40.800 0.431 0.000 1.487 83 D HN 0.348 nan 8.370 nan 0.000 0.524 84 E N 0.631 121.093 120.200 0.436 0.000 2.244 84 E HA 0.558 4.905 4.350 -0.005 0.000 0.266 84 E C 0.390 177.188 176.600 0.330 0.000 0.914 84 E CA -0.651 55.972 56.400 0.372 0.000 0.794 84 E CB 1.804 31.741 29.700 0.396 0.000 1.210 84 E HN 0.441 nan 8.360 nan 0.000 0.414 85 T N -2.687 112.025 114.554 0.264 0.000 2.870 85 T HA 0.203 4.550 4.350 -0.005 0.000 0.277 85 T C 1.102 175.951 174.700 0.249 0.000 1.000 85 T CA -0.515 61.732 62.100 0.245 0.000 0.982 85 T CB 1.105 70.094 68.868 0.201 0.000 1.249 85 T HN 0.544 nan 8.240 nan 0.000 0.589 86 H N -0.088 119.075 119.070 0.154 0.000 2.353 86 H HA -0.049 4.504 4.556 -0.005 0.000 0.300 86 H C 1.888 177.389 175.328 0.288 0.000 1.090 86 H CA 2.276 58.433 56.048 0.182 0.000 1.327 86 H CB 0.070 29.878 29.762 0.076 0.000 1.383 86 H HN 0.856 nan 8.280 nan 0.000 0.508 87 E N -0.316 120.053 120.200 0.281 0.000 2.031 87 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 87 E C 2.242 178.950 176.600 0.179 0.000 0.994 87 E CA 2.085 58.618 56.400 0.221 0.000 0.800 87 E CB 0.082 29.889 29.700 0.179 0.000 0.752 87 E HN 0.632 nan 8.360 nan 0.000 0.447 88 T N -1.065 113.587 114.554 0.164 0.000 2.867 88 T HA -0.112 4.235 4.350 -0.005 0.000 0.268 88 T C 1.888 176.659 174.700 0.119 0.000 1.057 88 T CA 0.805 62.989 62.100 0.141 0.000 1.136 88 T CB -0.059 68.907 68.868 0.163 0.000 0.874 88 T HN 0.005 nan 8.240 nan 0.000 0.466 89 M N 0.320 119.997 119.600 0.129 0.000 2.159 89 M HA 0.040 4.517 4.480 -0.005 0.000 0.263 89 M C 2.149 178.373 176.300 -0.127 0.000 1.063 89 M CA 1.264 56.608 55.300 0.074 0.000 1.110 89 M CB -1.321 31.361 32.600 0.137 0.000 1.374 89 M HN 0.404 nan 8.290 nan 0.000 0.411 90 Y N 1.038 121.137 120.300 -0.335 0.000 2.145 90 Y HA -0.123 4.423 4.550 -0.005 0.000 0.286 90 Y C 2.338 178.025 175.900 -0.355 0.000 1.145 90 Y CA 1.887 59.589 58.100 -0.663 0.000 1.148 90 Y CB -0.891 37.294 38.460 -0.458 0.000 0.981 90 Y HN 0.253 nan 8.280 nan 0.000 0.507 91 G N 0.095 108.762 108.800 -0.221 0.000 2.469 91 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.219 91 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.219 91 G C 1.768 176.538 174.900 -0.216 0.000 1.150 91 G CA 1.032 46.001 45.100 -0.219 0.000 0.763 91 G HN 0.401 nan 8.290 nan 0.000 0.561 92 R N -0.283 120.149 120.500 -0.114 0.000 2.120 92 R HA 0.012 4.349 4.340 -0.005 0.000 0.234 92 R C 2.436 178.699 176.300 -0.063 0.000 1.123 92 R CA 0.877 56.976 56.100 -0.001 0.000 0.975 92 R CB -0.276 30.158 30.300 0.224 0.000 0.866 92 R HN 0.294 nan 8.270 nan 0.000 0.446 93 I N 0.606 121.018 120.570 -0.262 0.000 2.252 93 I HA -0.202 3.965 4.170 -0.005 0.000 0.245 93 I C 2.353 178.248 176.117 -0.370 0.000 1.102 93 I CA 1.285 62.378 61.300 -0.345 0.000 1.385 93 I CB -0.821 36.857 38.000 -0.537 0.000 1.064 93 I HN 0.102 nan 8.210 nan 0.000 0.414 94 R N 1.297 121.492 120.500 -0.508 0.000 2.091 94 R HA -0.219 4.118 4.340 -0.005 0.000 0.238 94 R C 2.339 178.481 176.300 -0.263 0.000 1.136 94 R CA 1.857 57.707 56.100 -0.416 0.000 0.959 94 R CB -0.148 29.863 30.300 -0.483 0.000 0.856 94 R HN 0.338 nan 8.270 nan 0.000 0.437 95 K N -0.538 119.724 120.400 -0.231 0.000 2.062 95 K HA -0.058 4.259 4.320 -0.005 0.000 0.205 95 K C 1.776 178.251 176.600 -0.208 0.000 1.051 95 K CA 1.332 57.501 56.287 -0.196 0.000 0.941 95 K CB -0.183 32.225 32.500 -0.154 0.000 0.719 95 K HN 0.102 nan 8.250 nan 0.000 0.440 96 V N 1.691 121.469 119.914 -0.227 0.000 2.809 96 V HA -0.111 4.006 4.120 -0.005 0.000 0.256 96 V C 1.576 177.535 176.094 -0.224 0.000 1.080 96 V CA 2.094 64.218 62.300 -0.293 0.000 1.102 96 V CB -0.256 31.264 31.823 -0.505 0.000 0.705 96 V HN 0.764 nan 8.190 nan 0.000 0.475 97 T N -3.110 111.346 114.554 -0.164 0.000 3.105 97 T HA 0.191 4.538 4.350 -0.005 0.000 0.253 97 T C 0.768 175.420 174.700 -0.080 0.000 1.047 97 T CA 0.504 62.575 62.100 -0.049 0.000 0.944 97 T CB 0.102 68.970 68.868 0.000 0.000 1.016 97 T HN 0.325 nan 8.240 nan 0.000 0.544 98 S N 0.859 116.474 115.700 -0.141 0.000 2.499 98 S HA 0.232 4.699 4.470 -0.005 0.000 0.279 98 S C 0.757 175.235 174.600 -0.203 0.000 1.219 98 S CA -0.639 57.458 58.200 -0.173 0.000 1.062 98 S CB 0.629 63.695 63.200 -0.223 0.000 0.978 98 S HN 0.198 nan 8.310 nan 0.000 0.489 99 D N 2.789 123.087 120.400 -0.170 0.000 2.263 99 D HA -0.096 4.541 4.640 -0.005 0.000 0.208 99 D C 1.583 177.669 176.300 -0.357 0.000 0.971 99 D CA 1.333 55.237 54.000 -0.160 0.000 0.867 99 D CB -0.059 40.696 40.800 -0.075 0.000 0.929 99 D HN 0.516 nan 8.370 nan 0.000 0.492 100 V N -2.642 116.933 119.914 -0.565 0.000 3.376 100 V HA 0.454 4.571 4.120 -0.005 0.000 0.313 100 V C 1.014 176.217 176.094 -1.484 0.000 1.393 100 V CA -0.182 61.371 62.300 -1.245 0.000 1.125 100 V CB 0.279 31.716 31.823 -0.644 0.000 1.037 100 V HN -0.036 nan 8.190 nan 0.000 0.440 101 G N 0.175 108.473 108.800 -0.837 0.000 2.770 101 G HA2 0.301 4.258 3.960 -0.005 0.000 0.307 101 G HA3 0.301 4.258 3.960 -0.005 0.000 0.307 101 G C 0.247 174.893 174.900 -0.424 0.000 0.863 101 G CA -0.485 44.264 45.100 -0.585 0.000 1.595 101 G HN 0.621 nan 8.290 nan 0.000 0.496 102 W N 2.231 123.517 121.300 -0.023 0.000 2.363 102 W HA -0.072 4.585 4.660 -0.005 0.000 0.296 102 W C 2.432 178.940 176.519 -0.020 0.000 1.212 102 W CA 0.641 57.976 57.345 -0.017 0.000 1.260 102 W CB 0.015 29.466 29.460 -0.015 0.000 1.131 102 W HN 0.556 nan 8.180 nan 0.000 0.530 103 A N 0.218 123.119 122.820 0.135 0.000 2.019 103 A HA -0.150 4.167 4.320 -0.005 0.000 0.219 103 A C 1.646 179.248 177.584 0.031 0.000 1.164 103 A CA 1.521 53.598 52.037 0.066 0.000 0.644 103 A CB -0.258 18.752 19.000 0.017 0.000 0.805 103 A HN 0.179 nan 8.150 nan 0.000 0.449 104 E N -0.907 119.295 120.200 0.003 0.000 2.758 104 E HA 0.125 4.472 4.350 -0.005 0.000 0.215 104 E C -0.944 175.670 176.600 0.023 0.000 0.985 104 E CA -0.114 56.286 56.400 -0.001 0.000 1.102 104 E CB 0.156 29.825 29.700 -0.052 0.000 1.042 104 E HN 0.443 nan 8.360 nan 0.000 0.480 105 N N 1.720 120.451 118.700 0.051 0.000 2.577 105 N HA 0.250 4.987 4.740 -0.005 0.000 0.275 105 N C -2.876 172.727 175.510 0.155 0.000 1.091 105 N CA -1.786 51.314 53.050 0.082 0.000 0.843 105 N CB 1.422 39.931 38.487 0.037 0.000 1.295 105 N HN -0.242 nan 8.380 nan 0.000 0.530 106 P HA 0.259 nan 4.420 nan 0.000 0.269 106 P C -2.609 174.731 177.300 0.066 0.000 1.209 106 P CA -0.817 62.329 63.100 0.077 0.000 0.776 106 P CB 0.054 31.792 31.700 0.063 0.000 0.876 107 P HA 0.121 nan 4.420 nan 0.000 0.274 107 P C -0.310 177.024 177.300 0.057 0.000 1.237 107 P CA -0.131 63.010 63.100 0.068 0.000 0.793 107 P CB 0.544 32.300 31.700 0.093 0.000 0.977 108 S N 0.861 116.593 115.700 0.054 0.000 2.624 108 S HA 0.309 4.776 4.470 -0.005 0.000 0.263 108 S C 0.337 174.970 174.600 0.056 0.000 1.287 108 S CA -0.497 57.729 58.200 0.044 0.000 0.990 108 S CB 0.131 63.345 63.200 0.025 0.000 0.950 108 S HN 0.303 nan 8.310 nan 0.000 0.561 109 R N 1.182 121.717 120.500 0.059 0.000 2.343 109 R HA 0.467 4.804 4.340 -0.005 0.000 0.320 109 R C -0.296 176.061 176.300 0.095 0.000 0.956 109 R CA -0.435 55.712 56.100 0.078 0.000 0.836 109 R CB 1.474 31.825 30.300 0.086 0.000 1.151 109 R HN 0.755 nan 8.270 nan 0.000 0.450 110 T N -0.457 114.151 114.554 0.089 0.000 2.930 110 T HA 0.659 5.006 4.350 -0.005 0.000 0.290 110 T C -0.492 174.269 174.700 0.103 0.000 1.052 110 T CA -1.079 61.066 62.100 0.074 0.000 1.017 110 T CB 2.138 71.001 68.868 -0.008 0.000 1.137 110 T HN 0.336 nan 8.240 nan 0.000 0.511 111 R N 0.456 121.006 120.500 0.084 0.000 2.514 111 R HA 0.474 4.811 4.340 -0.005 0.000 0.296 111 R C -1.830 174.478 176.300 0.014 0.000 1.012 111 R CA -0.606 55.545 56.100 0.084 0.000 0.897 111 R CB 0.522 30.857 30.300 0.059 0.000 1.184 111 R HN 0.877 nan 8.270 nan 0.000 0.440 112 H N 3.715 122.783 119.070 -0.002 0.000 2.641 112 H HA 0.342 4.895 4.556 -0.005 0.000 0.295 112 H C -0.706 174.648 175.328 0.043 0.000 1.070 112 H CA -0.516 55.537 56.048 0.009 0.000 1.257 112 H CB 0.912 30.629 29.762 -0.075 0.000 1.393 112 H HN 0.282 nan 8.280 nan 0.000 0.464 113 L N 4.847 126.172 121.223 0.169 0.000 2.260 113 L HA 0.361 4.698 4.340 -0.005 0.000 0.289 113 L C -0.879 176.101 176.870 0.183 0.000 1.057 113 L CA -0.404 54.511 54.840 0.126 0.000 0.811 113 L CB 0.541 42.650 42.059 0.083 0.000 1.184 113 L HN 0.376 nan 8.230 nan 0.000 0.429 114 V N 4.783 124.806 119.914 0.181 0.000 2.459 114 V HA 0.781 4.898 4.120 -0.005 0.000 0.295 114 V C 0.016 176.255 176.094 0.241 0.000 1.029 114 V CA -0.186 62.256 62.300 0.236 0.000 0.874 114 V CB 1.374 33.377 31.823 0.298 0.000 0.985 114 V HN 0.891 nan 8.190 nan 0.000 0.438 115 S N 2.894 118.708 115.700 0.190 0.000 2.800 115 S HA 0.477 4.944 4.470 -0.005 0.000 0.293 115 S C -0.592 174.085 174.600 0.128 0.000 1.209 115 S CA -0.369 57.933 58.200 0.170 0.000 0.884 115 S CB 1.113 64.383 63.200 0.117 0.000 1.244 115 S HN 0.891 nan 8.310 nan 0.000 0.540 116 N N -0.108 118.652 118.700 0.100 0.000 2.740 116 N HA -0.127 4.610 4.740 -0.005 0.000 0.248 116 N C -0.759 174.801 175.510 0.084 0.000 1.062 116 N CA 0.898 53.992 53.050 0.074 0.000 0.704 116 N CB -1.692 36.825 38.487 0.051 0.000 0.968 116 N HN 0.380 nan 8.380 nan 0.000 0.547 117 V N 1.023 120.998 119.914 0.101 0.000 2.405 117 V HA 0.245 4.362 4.120 -0.005 0.000 0.264 117 V C 0.941 177.076 176.094 0.068 0.000 1.048 117 V CA -0.006 62.360 62.300 0.110 0.000 0.966 117 V CB 0.427 32.324 31.823 0.124 0.000 1.015 117 V HN 0.196 nan 8.190 nan 0.000 0.477 118 I N 5.671 126.284 120.570 0.071 0.000 2.389 118 I HA 0.448 4.615 4.170 -0.005 0.000 0.288 118 I C -0.484 175.663 176.117 0.049 0.000 0.999 118 I CA -0.603 60.727 61.300 0.050 0.000 1.129 118 I CB 2.022 40.051 38.000 0.049 0.000 1.288 118 I HN 0.271 nan 8.210 nan 0.000 0.444 119 V N 6.639 126.569 119.914 0.026 0.000 2.459 119 V HA 0.417 4.534 4.120 -0.005 0.000 0.295 119 V C -0.100 176.034 176.094 0.067 0.000 1.029 119 V CA -0.749 61.563 62.300 0.020 0.000 0.874 119 V CB 1.832 33.610 31.823 -0.075 0.000 0.985 119 V HN 0.606 nan 8.190 nan 0.000 0.438 120 K N 3.844 124.313 120.400 0.115 0.000 2.413 120 K HA 0.447 4.764 4.320 -0.005 0.000 0.257 120 K C -0.350 176.380 176.600 0.217 0.000 0.946 120 K CA -0.530 55.839 56.287 0.136 0.000 0.823 120 K CB 1.503 34.066 32.500 0.104 0.000 1.109 120 K HN 0.774 nan 8.250 nan 0.000 0.427 121 E N 2.175 122.516 120.200 0.236 0.000 2.360 121 E HA 0.007 4.354 4.350 -0.005 0.000 0.269 121 E C 0.393 177.032 176.600 0.065 0.000 1.022 121 E CA -0.013 56.525 56.400 0.230 0.000 0.887 121 E CB 1.021 30.850 29.700 0.215 0.000 0.990 121 E HN 0.676 nan 8.360 nan 0.000 0.426 122 T N -1.030 113.497 114.554 -0.045 0.000 2.867 122 T HA 0.389 4.736 4.350 -0.005 0.000 0.286 122 T C 1.122 175.787 174.700 -0.058 0.000 1.022 122 T CA -0.185 61.889 62.100 -0.045 0.000 0.933 122 T CB 1.111 69.937 68.868 -0.070 0.000 1.280 122 T HN 0.409 nan 8.240 nan 0.000 0.566 123 A N -0.041 122.752 122.820 -0.045 0.000 2.119 123 A HA 0.229 4.546 4.320 -0.005 0.000 0.217 123 A C 1.286 178.831 177.584 -0.066 0.000 1.153 123 A CA 0.474 52.485 52.037 -0.042 0.000 0.692 123 A CB -0.913 18.071 19.000 -0.027 0.000 0.799 123 A HN 0.801 nan 8.150 nan 0.000 0.458 124 T N 2.613 117.109 114.554 -0.097 0.000 2.733 124 T HA 0.456 4.803 4.350 -0.005 0.000 0.294 124 T C -2.764 171.823 174.700 -0.188 0.000 0.956 124 T CA -1.099 60.928 62.100 -0.121 0.000 0.987 124 T CB 1.309 70.105 68.868 -0.119 0.000 0.920 124 T HN 0.046 nan 8.240 nan 0.000 0.470 125 P HA 0.167 nan 4.420 nan 0.000 0.268 125 P C 0.225 177.368 177.300 -0.263 0.000 1.205 125 P CA 0.237 63.226 63.100 -0.184 0.000 0.771 125 P CB 0.307 31.951 31.700 -0.093 0.000 0.858 126 D N -1.161 119.004 120.400 -0.392 0.000 3.028 126 D HA -0.116 4.521 4.640 -0.005 0.000 0.207 126 D C -0.457 175.494 176.300 -0.581 0.000 1.100 126 D CA 1.391 55.167 54.000 -0.374 0.000 0.995 126 D CB -1.817 38.910 40.800 -0.122 0.000 1.108 126 D HN 0.359 nan 8.370 nan 0.000 0.421 127 T N 0.374 114.441 114.554 -0.812 0.000 2.807 127 T HA 0.664 5.011 4.350 -0.005 0.000 0.279 127 T C -0.202 174.016 174.700 -0.803 0.000 0.993 127 T CA -0.430 61.334 62.100 -0.559 0.000 0.970 127 T CB 1.201 69.915 68.868 -0.258 0.000 0.950 127 T HN -0.078 nan 8.240 nan 0.000 0.441 128 F N 0.899 120.857 119.950 0.013 0.000 2.565 128 F HA 0.443 4.968 4.527 -0.005 0.000 0.313 128 F C 0.468 176.268 175.800 0.000 0.000 1.091 128 F CA -1.160 56.838 58.000 -0.002 0.000 0.915 128 F CB 1.769 40.747 39.000 -0.036 0.000 1.208 128 F HN 0.411 nan 8.300 nan 0.000 0.453 129 E N 1.970 122.279 120.200 0.182 0.000 2.200 129 E HA 0.599 4.946 4.350 -0.005 0.000 0.283 129 E C -1.209 175.474 176.600 0.138 0.000 1.015 129 E CA -0.620 55.860 56.400 0.134 0.000 0.819 129 E CB 2.025 31.784 29.700 0.099 0.000 1.081 129 E HN 0.292 nan 8.360 nan 0.000 0.397 130 V N 3.174 123.170 119.914 0.137 0.000 2.638 130 V HA 0.305 4.422 4.120 -0.005 0.000 0.306 130 V C -0.623 175.563 176.094 0.153 0.000 1.052 130 V CA -0.991 61.395 62.300 0.144 0.000 0.885 130 V CB 1.925 33.848 31.823 0.168 0.000 0.999 130 V HN 0.627 nan 8.190 nan 0.000 0.424 131 N N 2.331 121.105 118.700 0.125 0.000 2.372 131 N HA 0.716 5.453 4.740 -0.005 0.000 0.285 131 N C -0.595 174.976 175.510 0.103 0.000 1.008 131 N CA -0.198 52.913 53.050 0.101 0.000 0.880 131 N CB 1.557 40.087 38.487 0.071 0.000 1.239 131 N HN 0.900 nan 8.380 nan 0.000 0.484 132 S N 1.673 117.426 115.700 0.088 0.000 2.627 132 S HA 0.874 5.341 4.470 -0.005 0.000 0.283 132 S C -0.911 173.742 174.600 0.088 0.000 1.127 132 S CA -0.997 57.250 58.200 0.077 0.000 0.863 132 S CB 1.549 64.758 63.200 0.015 0.000 1.121 132 S HN 0.607 nan 8.310 nan 0.000 0.479 133 A N 0.962 123.832 122.820 0.084 0.000 2.311 133 A HA 0.954 5.271 4.320 -0.005 0.000 0.334 133 A C -0.727 176.944 177.584 0.145 0.000 1.139 133 A CA -0.907 51.156 52.037 0.043 0.000 0.830 133 A CB 0.495 19.487 19.000 -0.014 0.000 1.234 133 A HN 1.573 nan 8.150 nan 0.000 0.483 134 F N -0.986 118.997 119.950 0.054 0.000 2.631 134 F HA 0.815 5.339 4.527 -0.005 0.000 0.308 134 F C -1.333 174.523 175.800 0.093 0.000 1.097 134 F CA -1.320 56.725 58.000 0.076 0.000 0.952 134 F CB 1.166 40.224 39.000 0.096 0.000 1.307 134 F HN 0.376 nan 8.300 nan 0.000 0.450 135 I N 3.383 124.129 120.570 0.294 0.000 2.436 135 I HA 0.421 4.588 4.170 -0.005 0.000 0.289 135 I C -1.299 175.039 176.117 0.368 0.000 1.010 135 I CA -0.848 60.616 61.300 0.273 0.000 1.098 135 I CB 2.096 40.181 38.000 0.141 0.000 1.266 135 I HN 0.679 nan 8.210 nan 0.000 0.434 136 L N 7.251 128.733 121.223 0.431 0.000 2.294 136 L HA 0.416 4.753 4.340 -0.005 0.000 0.283 136 L C -1.375 175.637 176.870 0.237 0.000 1.015 136 L CA -0.664 54.281 54.840 0.174 0.000 0.831 136 L CB 1.135 43.185 42.059 -0.016 0.000 1.217 136 L HN 0.535 nan 8.230 nan 0.000 0.420 137 Y N 6.035 126.344 120.300 0.014 0.000 2.353 137 Y HA 0.428 4.975 4.550 -0.005 0.000 0.340 137 Y C -0.456 175.448 175.900 0.006 0.000 0.972 137 Y CA -0.481 57.632 58.100 0.021 0.000 1.157 137 Y CB 0.545 39.007 38.460 0.003 0.000 1.157 137 Y HN 0.494 nan 8.280 nan 0.000 0.495 138 R N 6.782 127.161 120.500 -0.202 0.000 2.393 138 R HA 0.273 4.610 4.340 -0.005 0.000 0.315 138 R C -1.614 174.535 176.300 -0.252 0.000 0.952 138 R CA -0.365 55.671 56.100 -0.106 0.000 0.842 138 R CB 1.069 31.384 30.300 0.026 0.000 1.163 138 R HN 0.912 nan 8.270 nan 0.000 0.450 139 N N 3.879 122.530 118.700 -0.083 0.000 2.372 139 N HA 0.318 5.055 4.740 -0.005 0.000 0.291 139 N C -1.298 174.214 175.510 0.002 0.000 1.024 139 N CA -0.398 52.625 53.050 -0.044 0.000 0.873 139 N CB 1.920 40.481 38.487 0.124 0.000 1.206 139 N HN 0.620 nan 8.380 nan 0.000 0.486 140 R N 4.267 124.761 120.500 -0.010 0.000 2.673 140 R HA 0.430 4.767 4.340 -0.005 0.000 0.281 140 R C 0.610 176.916 176.300 0.009 0.000 0.991 140 R CA -0.360 55.744 56.100 0.006 0.000 0.896 140 R CB 1.106 31.406 30.300 -0.000 0.000 1.201 140 R HN 0.677 nan 8.270 nan 0.000 0.457 141 L N 0.689 121.923 121.223 0.019 0.000 5.704 141 L HA -0.483 3.854 4.340 -0.005 0.000 0.053 141 L C 1.377 178.256 176.870 0.016 0.000 2.571 141 L CA 1.909 56.760 54.840 0.018 0.000 1.641 141 L CB -0.938 41.130 42.059 0.015 0.000 2.792 141 L HN 0.819 nan 8.230 nan 0.000 0.961 142 E N -0.598 119.608 120.200 0.010 0.000 2.030 142 E HA -0.004 4.343 4.350 -0.005 0.000 0.189 142 E C 1.512 178.118 176.600 0.009 0.000 0.974 142 E CA 1.177 57.582 56.400 0.009 0.000 0.807 142 E CB 0.136 29.839 29.700 0.005 0.000 0.771 142 E HN 0.365 nan 8.360 nan 0.000 0.451 143 R N 0.114 120.615 120.500 0.002 0.000 2.538 143 R HA 0.163 4.500 4.340 -0.005 0.000 0.372 143 R C -0.073 176.217 176.300 -0.016 0.000 0.950 143 R CA -0.061 56.038 56.100 -0.001 0.000 1.168 143 R CB 0.894 31.192 30.300 -0.004 0.000 1.542 143 R HN 0.104 nan 8.270 nan 0.000 0.536 144 Q N 1.636 121.421 119.800 -0.024 0.000 2.288 144 Q HA 0.288 4.625 4.340 -0.005 0.000 0.258 144 Q C -1.109 174.837 176.000 -0.090 0.000 0.957 144 Q CA 0.072 55.845 55.803 -0.049 0.000 0.919 144 Q CB 1.276 29.992 28.738 -0.037 0.000 1.185 144 Q HN -0.127 nan 8.270 nan 0.000 0.408 145 V N 5.052 124.881 119.914 -0.141 0.000 2.483 145 V HA 0.343 4.460 4.120 -0.005 0.000 0.297 145 V C -1.008 174.906 176.094 -0.300 0.000 1.027 145 V CA -0.786 61.347 62.300 -0.277 0.000 0.855 145 V CB 2.005 33.674 31.823 -0.257 0.000 0.995 145 V HN 0.819 nan 8.190 nan 0.000 0.424 146 D N 5.536 125.716 120.400 -0.366 0.000 2.492 146 D HA 0.555 5.192 4.640 -0.005 0.000 0.248 146 D C -0.662 175.304 176.300 -0.556 0.000 1.101 146 D CA -0.150 53.597 54.000 -0.422 0.000 0.840 146 D CB 2.885 43.516 40.800 -0.281 0.000 1.209 146 D HN 0.324 nan 8.370 nan 0.000 0.524 147 I N 2.137 122.347 120.570 -0.600 0.000 2.378 147 I HA 0.397 4.564 4.170 -0.005 0.000 0.291 147 I C -0.603 175.187 176.117 -0.546 0.000 0.992 147 I CA -0.715 60.346 61.300 -0.398 0.000 1.154 147 I CB 0.915 38.813 38.000 -0.171 0.000 1.315 147 I HN 0.103 nan 8.210 nan 0.000 0.448 148 F N 4.115 124.120 119.950 0.091 0.000 2.561 148 F HA 0.838 5.362 4.527 -0.005 0.000 0.321 148 F C 0.263 176.138 175.800 0.125 0.000 1.065 148 F CA -0.684 57.417 58.000 0.168 0.000 0.934 148 F CB 1.966 41.217 39.000 0.418 0.000 1.215 148 F HN 0.425 nan 8.300 nan 0.000 0.471 149 A N 0.775 123.687 122.820 0.153 0.000 2.556 149 A HA 0.986 5.303 4.320 -0.005 0.000 0.294 149 A C -0.495 176.821 177.584 -0.447 0.000 1.091 149 A CA -0.151 51.759 52.037 -0.212 0.000 0.704 149 A CB 1.775 20.692 19.000 -0.139 0.000 1.300 149 A HN 1.329 nan 8.150 nan 0.000 0.406 150 G N -0.223 107.992 108.800 -0.974 0.000 2.325 150 G HA2 0.544 4.501 3.960 -0.005 0.000 0.295 150 G HA3 0.544 4.501 3.960 -0.005 0.000 0.295 150 G C -1.422 173.116 174.900 -0.604 0.000 1.274 150 G CA 0.041 44.754 45.100 -0.644 0.000 0.857 150 G HN 1.291 nan 8.290 nan 0.000 0.499 151 E N -0.853 119.269 120.200 -0.130 0.000 2.336 151 E HA 0.790 5.137 4.350 -0.005 0.000 0.267 151 E C -0.944 175.783 176.600 0.212 0.000 0.906 151 E CA -1.097 55.331 56.400 0.048 0.000 0.781 151 E CB 2.408 32.114 29.700 0.011 0.000 1.261 151 E HN 0.486 nan 8.360 nan 0.000 0.436 152 R N 1.299 121.918 120.500 0.197 0.000 2.534 152 R HA 0.469 4.806 4.340 -0.005 0.000 0.301 152 R C -0.669 175.680 176.300 0.082 0.000 0.961 152 R CA -0.899 55.275 56.100 0.123 0.000 0.871 152 R CB 2.116 32.466 30.300 0.082 0.000 1.170 152 R HN 0.462 nan 8.270 nan 0.000 0.446 153 R N 1.925 122.463 120.500 0.063 0.000 2.337 153 R HA 0.308 4.645 4.340 -0.005 0.000 0.319 153 R C -1.101 175.257 176.300 0.097 0.000 0.954 153 R CA -0.799 55.347 56.100 0.077 0.000 0.840 153 R CB 1.297 31.629 30.300 0.053 0.000 1.164 153 R HN 0.447 nan 8.270 nan 0.000 0.472 154 D N 1.381 121.866 120.400 0.141 0.000 2.269 154 D HA 0.366 5.003 4.640 -0.005 0.000 0.244 154 D C -0.655 175.731 176.300 0.143 0.000 0.992 154 D CA -0.596 53.504 54.000 0.167 0.000 0.894 154 D CB 2.480 43.440 40.800 0.268 0.000 1.248 154 D HN 0.033 nan 8.370 nan 0.000 0.468 155 V N 2.199 122.190 119.914 0.128 0.000 2.384 155 V HA 0.433 4.550 4.120 -0.005 0.000 0.287 155 V C -0.265 175.887 176.094 0.096 0.000 1.020 155 V CA -0.649 61.713 62.300 0.103 0.000 0.850 155 V CB 1.109 32.977 31.823 0.075 0.000 0.987 155 V HN 0.300 nan 8.190 nan 0.000 0.436 156 L N 5.808 127.090 121.223 0.098 0.000 2.346 156 L HA 0.693 5.030 4.340 -0.005 0.000 0.276 156 L C -0.029 176.941 176.870 0.167 0.000 1.006 156 L CA -0.717 54.169 54.840 0.077 0.000 0.817 156 L CB 1.955 43.963 42.059 -0.084 0.000 1.272 156 L HN 0.515 nan 8.230 nan 0.000 0.421 157 R N 2.013 122.583 120.500 0.117 0.000 2.589 157 R HA 0.525 4.862 4.340 -0.005 0.000 0.293 157 R C -0.665 175.664 176.300 0.048 0.000 0.963 157 R CA -1.057 55.082 56.100 0.064 0.000 0.905 157 R CB 1.885 32.166 30.300 -0.031 0.000 1.144 157 R HN 0.511 nan 8.270 nan 0.000 0.459 158 R N 1.018 121.490 120.500 -0.047 0.000 2.522 158 R HA 0.210 4.547 4.340 -0.005 0.000 0.284 158 R C -0.348 175.788 176.300 -0.272 0.000 1.032 158 R CA 0.309 56.189 56.100 -0.367 0.000 1.049 158 R CB 0.662 30.792 30.300 -0.284 0.000 0.956 158 R HN 0.617 nan 8.270 nan 0.000 0.422 159 A N 1.728 124.349 122.820 -0.332 0.000 2.515 159 A HA 0.220 4.537 4.320 -0.005 0.000 0.296 159 A C -0.963 176.513 177.584 -0.181 0.000 1.094 159 A CA -0.759 51.160 52.037 -0.197 0.000 0.718 159 A CB 1.776 20.691 19.000 -0.141 0.000 1.307 159 A HN 0.635 nan 8.150 nan 0.000 0.408 160 D N 0.675 121.003 120.400 -0.120 0.000 2.943 160 D HA 0.292 4.929 4.640 -0.005 0.000 0.249 160 D C 0.119 176.382 176.300 -0.063 0.000 1.231 160 D CA -0.020 53.925 54.000 -0.091 0.000 0.979 160 D CB -0.417 40.338 40.800 -0.075 0.000 1.053 160 D HN 0.594 nan 8.370 nan 0.000 0.504 161 N N -0.922 117.746 118.700 -0.053 0.000 2.989 161 N HA 0.250 4.987 4.740 -0.005 0.000 0.338 161 N C 0.838 176.352 175.510 0.007 0.000 1.369 161 N CA -0.680 52.361 53.050 -0.016 0.000 0.794 161 N CB 0.247 38.734 38.487 0.000 0.000 1.359 161 N HN -0.268 nan 8.380 nan 0.000 0.609 162 N N -1.019 117.701 118.700 0.033 0.000 2.149 162 N HA -0.051 4.686 4.740 -0.005 0.000 0.188 162 N C 0.815 176.370 175.510 0.074 0.000 1.019 162 N CA 1.154 54.231 53.050 0.045 0.000 0.857 162 N CB -0.310 38.206 38.487 0.048 0.000 0.997 162 N HN 0.454 nan 8.380 nan 0.000 0.426 163 L N -1.354 119.949 121.223 0.134 0.000 2.590 163 L HA 0.308 4.645 4.340 -0.005 0.000 0.227 163 L C 1.443 178.481 176.870 0.281 0.000 1.099 163 L CA 0.488 55.480 54.840 0.255 0.000 0.872 163 L CB 0.026 42.314 42.059 0.382 0.000 1.088 163 L HN 0.219 nan 8.230 nan 0.000 0.479 164 G N -1.115 107.727 108.800 0.069 0.000 2.157 164 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.239 164 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.239 164 G C 0.127 174.617 174.900 -0.684 0.000 0.982 164 G CA -0.122 44.838 45.100 -0.232 0.000 0.650 164 G HN 0.157 nan 8.290 nan 0.000 0.527 165 F N 0.630 120.445 119.950 -0.225 0.000 2.608 165 F HA 0.635 5.159 4.527 -0.005 0.000 0.309 165 F C 0.313 175.894 175.800 -0.365 0.000 1.103 165 F CA -0.254 57.442 58.000 -0.507 0.000 0.954 165 F CB 2.222 40.462 39.000 -1.267 0.000 1.267 165 F HN 0.346 nan 8.300 nan 0.000 0.444 166 S N 1.807 117.456 115.700 -0.085 0.000 2.578 166 S HA 0.819 5.286 4.470 -0.005 0.000 0.301 166 S C -0.882 173.712 174.600 -0.010 0.000 1.091 166 S CA -0.757 57.425 58.200 -0.031 0.000 1.032 166 S CB 1.606 64.773 63.200 -0.056 0.000 1.064 166 S HN 0.490 nan 8.310 nan 0.000 0.508 167 I N 2.476 123.071 120.570 0.042 0.000 2.297 167 I HA 0.399 4.566 4.170 -0.005 0.000 0.291 167 I C 1.075 177.226 176.117 0.057 0.000 1.033 167 I CA -0.540 60.814 61.300 0.090 0.000 1.253 167 I CB 1.178 39.275 38.000 0.162 0.000 1.396 167 I HN 0.946 nan 8.210 nan 0.000 0.476 168 A N 6.520 129.380 122.820 0.066 0.000 1.956 168 A HA 0.249 4.566 4.320 -0.005 0.000 0.212 168 A C 0.830 178.476 177.584 0.104 0.000 1.188 168 A CA 0.852 52.924 52.037 0.059 0.000 0.675 168 A CB 0.338 19.361 19.000 0.037 0.000 0.845 168 A HN 0.537 nan 8.150 nan 0.000 0.455 169 K N -0.515 119.961 120.400 0.126 0.000 2.525 169 K HA 0.473 4.790 4.320 -0.005 0.000 0.254 169 K C -1.379 175.307 176.600 0.142 0.000 0.934 169 K CA -0.416 55.964 56.287 0.156 0.000 0.802 169 K CB 2.532 35.125 32.500 0.155 0.000 1.295 169 K HN 0.341 nan 8.250 nan 0.000 0.433 170 R N 1.077 121.642 120.500 0.108 0.000 2.538 170 R HA 0.430 4.767 4.340 -0.005 0.000 0.292 170 R C -1.295 174.948 176.300 -0.095 0.000 1.008 170 R CA -0.243 55.875 56.100 0.030 0.000 0.896 170 R CB 1.685 32.009 30.300 0.041 0.000 1.187 170 R HN 0.526 nan 8.270 nan 0.000 0.440 171 T N 5.554 120.075 114.554 -0.056 0.000 2.807 171 T HA 0.485 4.832 4.350 -0.005 0.000 0.279 171 T C -0.545 174.078 174.700 -0.129 0.000 0.993 171 T CA -0.470 61.573 62.100 -0.095 0.000 0.970 171 T CB 0.980 69.864 68.868 0.026 0.000 0.950 171 T HN 0.407 nan 8.240 nan 0.000 0.441 172 I N 3.583 124.025 120.570 -0.215 0.000 2.355 172 I HA 0.353 4.520 4.170 -0.005 0.000 0.288 172 I C -0.394 175.655 176.117 -0.115 0.000 0.999 172 I CA -0.421 60.805 61.300 -0.124 0.000 1.163 172 I CB 1.126 38.995 38.000 -0.218 0.000 1.316 172 I HN 0.385 nan 8.210 nan 0.000 0.454 173 L N 6.767 127.975 121.223 -0.025 0.000 2.259 173 L HA 0.449 4.786 4.340 -0.005 0.000 0.288 173 L C -0.617 176.287 176.870 0.057 0.000 1.051 173 L CA -0.612 54.234 54.840 0.011 0.000 0.824 173 L CB 0.934 42.986 42.059 -0.011 0.000 1.206 173 L HN 0.408 nan 8.230 nan 0.000 0.429 174 L N 3.471 124.735 121.223 0.067 0.000 2.289 174 L HA 0.303 4.640 4.340 -0.005 0.000 0.285 174 L C 0.162 177.059 176.870 0.044 0.000 1.049 174 L CA 0.044 54.908 54.840 0.039 0.000 0.804 174 L CB 1.237 43.292 42.059 -0.007 0.000 1.195 174 L HN 0.411 nan 8.230 nan 0.000 0.428 175 D N 5.991 126.394 120.400 0.005 0.000 2.551 175 D HA 0.424 5.061 4.640 -0.005 0.000 0.223 175 D C -0.399 175.903 176.300 0.004 0.000 1.144 175 D CA 0.269 54.265 54.000 -0.006 0.000 1.025 175 D CB 0.424 41.201 40.800 -0.039 0.000 1.085 175 D HN 0.551 nan 8.370 nan 0.000 0.506 176 A N 0.485 123.311 122.820 0.010 0.000 2.589 176 A HA 0.480 4.797 4.320 -0.005 0.000 0.296 176 A C 0.629 178.216 177.584 0.004 0.000 1.062 176 A CA -0.563 51.478 52.037 0.007 0.000 0.686 176 A CB 1.340 20.356 19.000 0.028 0.000 1.282 176 A HN 0.224 nan 8.150 nan 0.000 0.404 177 S N 0.320 116.018 115.700 -0.004 0.000 2.460 177 S HA 0.199 4.666 4.470 -0.005 0.000 0.185 177 S C 0.778 175.402 174.600 0.040 0.000 0.908 177 S CA 1.060 59.263 58.200 0.005 0.000 0.894 177 S CB -0.742 62.446 63.200 -0.020 0.000 0.855 177 S HN 0.878 nan 8.310 nan 0.000 0.574 178 T N 4.253 118.819 114.554 0.020 0.000 2.888 178 T HA 0.379 4.726 4.350 -0.005 0.000 0.301 178 T C -0.506 174.199 174.700 0.009 0.000 1.001 178 T CA -0.281 61.832 62.100 0.023 0.000 1.147 178 T CB 0.103 68.975 68.868 0.006 0.000 0.931 178 T HN 0.105 nan 8.240 nan 0.000 0.541 179 L N 4.361 125.587 121.223 0.006 0.000 2.361 179 L HA 0.206 4.543 4.340 -0.005 0.000 0.278 179 L C 1.338 178.206 176.870 -0.004 0.000 1.113 179 L CA 0.055 54.891 54.840 -0.006 0.000 0.849 179 L CB 0.236 42.268 42.059 -0.045 0.000 1.155 179 L HN 0.675 nan 8.230 nan 0.000 0.452 180 L N 0.926 122.130 121.223 -0.032 0.000 2.552 180 L HA 0.045 4.382 4.340 -0.005 0.000 0.227 180 L C 1.139 177.969 176.870 -0.067 0.000 1.146 180 L CA 0.311 55.111 54.840 -0.067 0.000 0.858 180 L CB -0.309 41.681 42.059 -0.116 0.000 0.969 180 L HN 0.628 nan 8.230 nan 0.000 0.451 181 S N 0.512 116.201 115.700 -0.019 0.000 2.608 181 S HA 0.161 4.628 4.470 -0.005 0.000 0.291 181 S C 1.281 175.906 174.600 0.042 0.000 1.146 181 S CA -0.792 57.423 58.200 0.025 0.000 1.043 181 S CB 1.042 64.355 63.200 0.187 0.000 1.037 181 S HN 0.359 nan 8.310 nan 0.000 0.520 182 N N 2.522 121.239 118.700 0.029 0.000 2.331 182 N HA -0.075 4.662 4.740 -0.005 0.000 0.180 182 N C 0.096 175.622 175.510 0.027 0.000 1.019 182 N CA 0.839 53.901 53.050 0.021 0.000 0.881 182 N CB -0.730 37.763 38.487 0.011 0.000 0.972 182 N HN 0.722 nan 8.380 nan 0.000 0.435 183 N N -0.704 118.024 118.700 0.046 0.000 2.902 183 N HA 0.384 5.121 4.740 -0.005 0.000 0.268 183 N C -1.430 174.120 175.510 0.065 0.000 1.450 183 N CA -0.903 52.166 53.050 0.030 0.000 0.819 183 N CB 0.904 39.394 38.487 0.006 0.000 1.540 183 N HN -0.023 nan 8.380 nan 0.000 0.545 184 L N 0.973 122.210 121.223 0.023 0.000 2.679 184 L HA 0.373 4.710 4.340 -0.005 0.000 0.238 184 L C 0.585 177.453 176.870 -0.004 0.000 1.330 184 L CA -0.446 54.432 54.840 0.063 0.000 0.935 184 L CB 0.716 42.864 42.059 0.148 0.000 1.243 184 L HN 0.811 nan 8.230 nan 0.000 0.484 185 S N -0.342 115.308 115.700 -0.084 0.000 2.607 185 S HA 0.091 4.558 4.470 -0.005 0.000 0.224 185 S C 0.779 175.159 174.600 -0.366 0.000 0.969 185 S CA -0.271 57.816 58.200 -0.188 0.000 0.927 185 S CB -0.014 63.114 63.200 -0.120 0.000 0.772 185 S HN 0.528 nan 8.310 nan 0.000 0.533 186 M N -0.026 119.344 119.600 -0.383 0.000 2.613 186 M HA 0.647 5.124 4.480 -0.005 0.000 0.301 186 M C -1.388 174.456 176.300 -0.761 0.000 1.205 186 M CA -0.932 54.050 55.300 -0.530 0.000 0.950 186 M CB -0.042 32.265 32.600 -0.487 0.000 1.585 186 M HN 0.004 nan 8.290 nan 0.000 0.490 187 F N 0.809 120.521 119.950 -0.397 0.000 2.450 187 F HA 0.657 5.181 4.527 -0.005 0.000 0.332 187 F C -0.639 174.892 175.800 -0.448 0.000 1.093 187 F CA -0.366 57.386 58.000 -0.414 0.000 1.003 187 F CB 1.492 40.041 39.000 -0.750 0.000 1.151 187 F HN 0.435 nan 8.300 nan 0.000 0.474 188 F N 0.000 119.984 119.950 0.056 0.000 2.286 188 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 188 F CA 0.000 57.930 58.000 -0.117 0.000 1.383 188 F CB 0.000 38.806 39.000 -0.323 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574