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_D 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 0.000 177.262 177.300 -0.064 0.000 1.155 6 P CA 0.000 63.123 63.100 0.039 0.000 0.800 6 P CB 0.000 31.716 31.700 0.027 0.000 0.726 7 H N -0.265 118.601 119.070 -0.340 0.000 2.508 7 H HA 0.548 5.104 4.556 0.000 0.000 0.358 7 H C -0.415 174.543 175.328 -0.617 0.000 1.212 7 H CA -0.328 55.529 56.048 -0.320 0.000 1.356 7 H CB 1.286 30.926 29.762 -0.203 0.000 1.525 7 H HN -0.018 nan 8.280 nan 0.000 0.578 8 F N -0.489 119.462 119.950 0.002 0.000 2.561 8 F HA 0.174 4.701 4.527 -0.000 0.000 0.321 8 F C 0.528 176.334 175.800 0.010 0.000 1.065 8 F CA -0.825 57.162 58.000 -0.021 0.000 0.934 8 F CB 0.991 40.012 39.000 0.035 0.000 1.215 8 F HN 0.467 nan 8.300 nan 0.000 0.471 9 F N 0.661 120.818 119.950 0.345 0.000 2.333 9 F HA -0.158 4.369 4.527 0.000 0.000 0.300 9 F C 2.329 178.325 175.800 0.326 0.000 1.083 9 F CA 0.975 59.192 58.000 0.362 0.000 1.395 9 F CB -0.123 39.041 39.000 0.274 0.000 1.056 9 F HN 0.446 nan 8.300 nan 0.000 0.529 10 K N 0.212 120.853 120.400 0.401 0.000 2.173 10 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 10 K C 2.081 178.776 176.600 0.160 0.000 1.046 10 K CA 1.733 58.164 56.287 0.240 0.000 0.929 10 K CB -0.665 31.923 32.500 0.147 0.000 0.720 10 K HN 0.075 nan 8.250 nan 0.000 0.453 11 T N -0.977 113.628 114.554 0.086 0.000 2.946 11 T HA -0.108 4.241 4.350 -0.000 0.000 0.271 11 T C 0.971 175.557 174.700 -0.190 0.000 1.104 11 T CA 1.236 63.257 62.100 -0.131 0.000 1.114 11 T CB -0.270 68.426 68.868 -0.286 0.000 0.867 11 T HN 0.299 nan 8.240 nan 0.000 0.513 12 F N 0.640 120.683 119.950 0.156 0.000 2.749 12 F HA 0.376 4.903 4.527 0.000 0.000 0.300 12 F C 1.142 177.071 175.800 0.215 0.000 1.103 12 F CA -0.329 57.782 58.000 0.184 0.000 1.342 12 F CB 0.393 39.521 39.000 0.215 0.000 1.098 12 F HN 0.076 nan 8.300 nan 0.000 0.586 13 E N -0.398 119.993 120.200 0.318 0.000 2.249 13 E HA 0.098 4.448 4.350 -0.000 0.000 0.280 13 E C -1.113 175.633 176.600 0.243 0.000 1.016 13 E CA -0.664 55.907 56.400 0.285 0.000 0.830 13 E CB 0.894 30.718 29.700 0.207 0.000 1.081 13 E HN 0.077 nan 8.360 nan 0.000 0.395 14 W N 3.851 125.201 121.300 0.084 0.000 2.376 14 W HA 0.267 4.927 4.660 0.000 0.000 0.322 14 W C -1.579 174.971 176.519 0.052 0.000 1.160 14 W CA -1.626 55.755 57.345 0.060 0.000 1.218 14 W CB 0.233 29.726 29.460 0.055 0.000 1.205 14 W HN 0.393 nan 8.180 nan 0.000 0.559 15 P HA 0.158 nan 4.420 nan 0.000 0.272 15 P C -0.402 176.993 177.300 0.159 0.000 1.223 15 P CA -0.227 62.945 63.100 0.119 0.000 0.784 15 P CB 0.714 32.444 31.700 0.050 0.000 0.923 16 S N 0.551 116.321 115.700 0.116 0.000 2.580 16 S HA 0.033 4.503 4.470 -0.000 0.000 0.266 16 S C 0.437 175.100 174.600 0.105 0.000 1.354 16 S CA -0.561 57.704 58.200 0.108 0.000 1.008 16 S CB 0.206 63.459 63.200 0.088 0.000 0.898 16 S HN 0.487 nan 8.310 nan 0.000 0.555 17 K N 1.160 121.617 120.400 0.095 0.000 2.472 17 K HA 0.206 4.526 4.320 -0.000 0.000 0.280 17 K C 0.169 176.813 176.600 0.074 0.000 1.028 17 K CA -0.278 56.060 56.287 0.084 0.000 1.045 17 K CB 0.023 32.567 32.500 0.075 0.000 0.902 17 K HN 0.682 nan 8.250 nan 0.000 0.478 18 A N 3.767 126.626 122.820 0.065 0.000 2.520 18 A HA 0.286 4.605 4.320 -0.000 0.000 0.245 18 A C 0.134 177.744 177.584 0.044 0.000 1.072 18 A CA 0.190 52.257 52.037 0.050 0.000 0.761 18 A CB 0.101 19.127 19.000 0.043 0.000 1.004 18 A HN 0.896 nan 8.150 nan 0.000 0.499 19 A N 2.901 125.741 122.820 0.033 0.000 2.540 19 A HA 0.487 4.807 4.320 -0.000 0.000 0.239 19 A C 1.097 178.684 177.584 0.005 0.000 1.061 19 A CA 0.346 52.391 52.037 0.013 0.000 0.758 19 A CB -0.375 18.610 19.000 -0.025 0.000 0.991 19 A HN 1.778 nan 8.150 nan 0.000 0.502 20 G N 0.485 109.289 108.800 0.006 0.000 2.667 20 G HA2 0.344 4.304 3.960 -0.000 0.000 0.250 20 G HA3 0.344 4.304 3.960 -0.000 0.000 0.250 20 G C 0.926 175.818 174.900 -0.012 0.000 1.212 20 G CA -0.464 44.639 45.100 0.004 0.000 0.874 20 G HN 0.741 nan 8.290 nan 0.000 0.561 21 L N -0.011 121.209 121.223 -0.005 0.000 2.083 21 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 21 L C 2.863 179.723 176.870 -0.018 0.000 1.083 21 L CA 1.486 56.321 54.840 -0.008 0.000 0.752 21 L CB -0.391 41.669 42.059 0.002 0.000 0.899 21 L HN 0.561 nan 8.230 nan 0.000 0.433 22 E N 0.328 120.519 120.200 -0.015 0.000 2.051 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 22 E C 1.946 178.523 176.600 -0.039 0.000 0.991 22 E CA 1.059 57.450 56.400 -0.016 0.000 0.799 22 E CB -0.432 29.265 29.700 -0.005 0.000 0.748 22 E HN 0.240 nan 8.360 nan 0.000 0.449 23 L N 0.754 121.939 121.223 -0.063 0.000 2.056 23 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 23 L C 2.332 179.091 176.870 -0.184 0.000 1.078 23 L CA 1.752 56.509 54.840 -0.139 0.000 0.749 23 L CB -0.567 41.386 42.059 -0.177 0.000 0.901 23 L HN 0.047 nan 8.230 nan 0.000 0.433 24 Q N 0.221 119.945 119.800 -0.127 0.000 2.045 24 Q HA -0.292 4.048 4.340 -0.000 0.000 0.206 24 Q C 2.231 178.156 176.000 -0.126 0.000 0.991 24 Q CA 2.500 58.232 55.803 -0.117 0.000 0.851 24 Q CB -0.686 28.017 28.738 -0.057 0.000 0.911 24 Q HN 0.678 nan 8.270 nan 0.000 0.418 25 N N -0.518 118.132 118.700 -0.084 0.000 2.104 25 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 25 N C 1.576 177.023 175.510 -0.106 0.000 1.024 25 N CA 1.529 54.534 53.050 -0.075 0.000 0.853 25 N CB -0.028 38.443 38.487 -0.027 0.000 1.008 25 N HN 0.417 nan 8.380 nan 0.000 0.424 26 E N 0.416 120.565 120.200 -0.086 0.000 2.058 26 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 26 E C 2.173 178.687 176.600 -0.143 0.000 0.997 26 E CA 1.017 57.405 56.400 -0.020 0.000 0.801 26 E CB -0.011 29.741 29.700 0.087 0.000 0.746 26 E HN 0.447 nan 8.360 nan 0.000 0.450 27 I N 0.974 121.318 120.570 -0.375 0.000 2.252 27 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 27 I C 2.270 178.089 176.117 -0.497 0.000 1.102 27 I CA 1.071 61.989 61.300 -0.636 0.000 1.385 27 I CB -0.266 37.316 38.000 -0.697 0.000 1.064 27 I HN 0.108 nan 8.210 nan 0.000 0.414 28 E N 0.455 120.426 120.200 -0.381 0.000 2.070 28 E HA -0.278 4.072 4.350 -0.000 0.000 0.197 28 E C 2.251 178.317 176.600 -0.890 0.000 1.004 28 E CA 1.214 57.275 56.400 -0.565 0.000 0.805 28 E CB -0.058 29.362 29.700 -0.467 0.000 0.744 28 E HN 0.420 nan 8.360 nan 0.000 0.451 29 Q N -0.233 119.273 119.800 -0.490 0.000 2.124 29 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 29 Q C 2.010 177.945 176.000 -0.109 0.000 0.977 29 Q CA 1.023 56.676 55.803 -0.249 0.000 0.850 29 Q CB -0.409 28.301 28.738 -0.046 0.000 0.901 29 Q HN 0.315 nan 8.270 nan 0.000 0.429 30 F N 0.414 120.215 119.950 -0.248 0.000 2.075 30 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 30 F C 1.871 177.624 175.800 -0.079 0.000 1.113 30 F CA 1.303 59.199 58.000 -0.174 0.000 1.218 30 F CB -0.451 38.330 39.000 -0.366 0.000 0.984 30 F HN -0.014 nan 8.300 nan 0.000 0.472 31 Y N -0.328 119.818 120.300 -0.257 0.000 2.207 31 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 31 Y C 2.452 178.316 175.900 -0.059 0.000 1.156 31 Y CA 1.305 59.278 58.100 -0.212 0.000 1.182 31 Y CB -1.520 36.915 38.460 -0.041 0.000 0.979 31 Y HN 0.154 nan 8.280 nan 0.000 0.521 32 Y N -0.423 119.908 120.300 0.050 0.000 2.200 32 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 32 Y C 2.458 178.311 175.900 -0.079 0.000 1.137 32 Y CA 0.720 58.819 58.100 -0.001 0.000 1.163 32 Y CB -1.006 37.464 38.460 0.017 0.000 0.988 32 Y HN 0.061 nan 8.280 nan 0.000 0.518 33 R N -0.017 120.506 120.500 0.039 0.000 2.115 33 R HA -0.124 4.216 4.340 -0.000 0.000 0.226 33 R C 2.221 178.441 176.300 -0.134 0.000 1.100 33 R CA 1.041 57.111 56.100 -0.049 0.000 0.980 33 R CB -0.209 30.072 30.300 -0.032 0.000 0.875 33 R HN 0.404 nan 8.270 nan 0.000 0.445 34 E N 0.860 120.914 120.200 -0.242 0.000 2.051 34 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 34 E C 1.917 178.419 176.600 -0.164 0.000 0.991 34 E CA 1.204 57.493 56.400 -0.184 0.000 0.799 34 E CB -0.002 29.533 29.700 -0.275 0.000 0.748 34 E HN 0.316 nan 8.360 nan 0.000 0.449 35 A N 1.305 124.022 122.820 -0.172 0.000 1.908 35 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 35 A C 2.134 179.558 177.584 -0.266 0.000 1.181 35 A CA 1.536 53.415 52.037 -0.264 0.000 0.627 35 A CB -0.556 18.402 19.000 -0.070 0.000 0.818 35 A HN 0.299 nan 8.150 nan 0.000 0.445 36 Q N -0.395 119.260 119.800 -0.240 0.000 2.061 36 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 36 Q C 2.245 177.954 176.000 -0.485 0.000 0.984 36 Q CA 1.510 57.049 55.803 -0.439 0.000 0.846 36 Q CB -0.460 28.076 28.738 -0.337 0.000 0.902 36 Q HN 0.742 nan 8.270 nan 0.000 0.421 37 L N 0.273 121.341 121.223 -0.257 0.000 1.990 37 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 37 L C 2.546 179.271 176.870 -0.242 0.000 1.072 37 L CA 1.198 55.944 54.840 -0.156 0.000 0.755 37 L CB -0.639 41.425 42.059 0.009 0.000 0.889 37 L HN 0.222 nan 8.230 nan 0.000 0.432 38 L N -0.564 120.450 121.223 -0.348 0.000 2.017 38 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 38 L C 2.190 178.922 176.870 -0.230 0.000 1.073 38 L CA 1.160 55.753 54.840 -0.412 0.000 0.745 38 L CB -0.632 41.036 42.059 -0.651 0.000 0.894 38 L HN 0.291 nan 8.230 nan 0.000 0.432 39 D N -1.337 118.968 120.400 -0.159 0.000 2.264 39 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 39 D C 1.714 178.081 176.300 0.111 0.000 0.966 39 D CA 1.060 55.059 54.000 -0.001 0.000 0.864 39 D CB -0.107 40.704 40.800 0.018 0.000 0.933 39 D HN 0.370 nan 8.370 nan 0.000 0.499 40 H N 0.002 118.995 119.070 -0.128 0.000 2.551 40 H HA 0.294 4.850 4.556 -0.000 0.000 0.271 40 H C 0.371 175.567 175.328 -0.220 0.000 0.984 40 H CA -0.099 55.872 56.048 -0.129 0.000 1.164 40 H CB 0.235 29.940 29.762 -0.096 0.000 1.437 40 H HN 0.027 nan 8.280 nan 0.000 0.550 41 R N -0.706 119.626 120.500 -0.280 0.000 3.776 41 R HA -0.139 4.201 4.340 -0.000 0.000 0.312 41 R C 0.033 175.906 176.300 -0.711 0.000 1.181 41 R CA 0.607 56.269 56.100 -0.731 0.000 0.836 41 R CB -2.140 27.941 30.300 -0.365 0.000 1.324 41 R HN 0.287 nan 8.270 nan 0.000 0.501 42 A N 0.503 123.078 122.820 -0.408 0.000 3.056 42 A HA 0.324 4.644 4.320 -0.000 0.000 0.274 42 A C 0.797 178.336 177.584 -0.075 0.000 1.661 42 A CA -0.381 51.557 52.037 -0.165 0.000 1.363 42 A CB -0.447 18.533 19.000 -0.034 0.000 1.139 42 A HN 0.430 nan 8.150 nan 0.000 0.598 43 Y N 0.212 120.553 120.300 0.068 0.000 2.263 43 Y HA -0.178 4.372 4.550 -0.000 0.000 0.292 43 Y C 2.125 178.121 175.900 0.160 0.000 1.130 43 Y CA 1.603 59.752 58.100 0.082 0.000 1.179 43 Y CB 0.087 38.557 38.460 0.017 0.000 0.998 43 Y HN 0.583 nan 8.280 nan 0.000 0.532 44 E N 0.453 120.811 120.200 0.264 0.000 2.072 44 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 44 E C 2.344 179.083 176.600 0.231 0.000 0.985 44 E CA 1.113 57.650 56.400 0.227 0.000 0.801 44 E CB -0.407 29.384 29.700 0.152 0.000 0.750 44 E HN 0.409 nan 8.360 nan 0.000 0.452 45 A N 0.379 123.306 122.820 0.178 0.000 1.940 45 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 45 A C 2.006 179.688 177.584 0.164 0.000 1.176 45 A CA 1.505 53.627 52.037 0.141 0.000 0.631 45 A CB -0.976 18.086 19.000 0.104 0.000 0.814 45 A HN 0.537 nan 8.150 nan 0.000 0.446 46 W N -0.626 120.690 121.300 0.026 0.000 2.409 46 W HA -0.090 4.570 4.660 -0.000 0.000 0.299 46 W C 1.739 178.275 176.519 0.028 0.000 1.203 46 W CA 1.436 58.778 57.345 -0.006 0.000 1.298 46 W CB -0.492 28.937 29.460 -0.053 0.000 1.127 46 W HN 0.330 nan 8.180 nan 0.000 0.528 47 F N 1.689 121.581 119.950 -0.097 0.000 2.202 47 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 47 F C 2.134 177.796 175.800 -0.230 0.000 1.082 47 F CA 2.127 59.938 58.000 -0.314 0.000 1.313 47 F CB -0.821 38.114 39.000 -0.108 0.000 1.024 47 F HN -0.069 nan 8.300 nan 0.000 0.495 48 A N 0.277 123.005 122.820 -0.152 0.000 2.125 48 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 48 A C 2.162 179.623 177.584 -0.205 0.000 1.156 48 A CA 1.374 53.310 52.037 -0.168 0.000 0.671 48 A CB -1.081 17.911 19.000 -0.012 0.000 0.794 48 A HN 0.515 nan 8.150 nan 0.000 0.459 49 L N -0.633 120.433 121.223 -0.262 0.000 2.395 49 L HA 0.074 4.414 4.340 -0.000 0.000 0.218 49 L C 0.207 176.949 176.870 -0.213 0.000 1.130 49 L CA 0.043 54.781 54.840 -0.169 0.000 0.826 49 L CB -0.390 41.591 42.059 -0.130 0.000 0.941 49 L HN 0.274 nan 8.230 nan 0.000 0.451 50 L N 0.660 121.647 121.223 -0.393 0.000 2.281 50 L HA 0.175 4.515 4.340 -0.000 0.000 0.285 50 L C -0.012 176.756 176.870 -0.170 0.000 1.074 50 L CA -0.502 54.154 54.840 -0.308 0.000 0.817 50 L CB 0.487 42.262 42.059 -0.473 0.000 1.168 50 L HN -0.004 nan 8.230 nan 0.000 0.434 51 D N 3.364 123.711 120.400 -0.089 0.000 2.472 51 D HA -0.034 4.606 4.640 -0.000 0.000 0.237 51 D C 1.050 177.287 176.300 -0.106 0.000 1.141 51 D CA 0.109 54.050 54.000 -0.097 0.000 0.875 51 D CB 1.271 42.038 40.800 -0.055 0.000 1.192 51 D HN 0.437 nan 8.370 nan 0.000 0.450 52 K N 1.383 121.603 120.400 -0.301 0.000 2.218 52 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 52 K C 0.907 177.433 176.600 -0.123 0.000 1.046 52 K CA 1.101 57.113 56.287 -0.458 0.000 0.933 52 K CB 0.043 32.298 32.500 -0.409 0.000 0.728 52 K HN 0.519 nan 8.250 nan 0.000 0.454 53 D N 0.353 120.721 120.400 -0.053 0.000 2.368 53 D HA -0.014 4.626 4.640 -0.000 0.000 0.218 53 D C 0.546 176.893 176.300 0.078 0.000 1.112 53 D CA -0.500 53.509 54.000 0.015 0.000 0.834 53 D CB -0.630 40.165 40.800 -0.008 0.000 0.953 53 D HN 0.002 nan 8.370 nan 0.000 0.505 54 I N 1.964 122.597 120.570 0.104 0.000 2.906 54 I HA -0.120 4.050 4.170 -0.000 0.000 0.301 54 I C -0.061 176.203 176.117 0.245 0.000 1.221 54 I CA 0.652 62.049 61.300 0.163 0.000 1.435 54 I CB 0.168 38.261 38.000 0.156 0.000 1.345 54 I HN 0.130 nan 8.210 nan 0.000 0.558 55 H N 8.030 127.187 119.070 0.145 0.000 2.595 55 H HA 0.206 4.762 4.556 -0.000 0.000 0.313 55 H C -1.813 173.673 175.328 0.263 0.000 1.023 55 H CA -0.833 55.318 56.048 0.173 0.000 1.218 55 H CB 0.747 30.562 29.762 0.089 0.000 1.403 55 H HN 0.708 nan 8.280 nan 0.000 0.477 56 Y N 7.266 127.490 120.300 -0.126 0.000 2.417 56 Y HA 0.274 4.824 4.550 -0.000 0.000 0.336 56 Y C -1.858 174.015 175.900 -0.045 0.000 0.961 56 Y CA -0.919 57.158 58.100 -0.039 0.000 1.215 56 Y CB 0.390 38.890 38.460 0.067 0.000 1.120 56 Y HN 0.522 nan 8.280 nan 0.000 0.499 57 F N 8.229 127.973 119.950 -0.344 0.000 2.536 57 F HA 0.533 5.060 4.527 -0.000 0.000 0.322 57 F C -1.605 174.134 175.800 -0.101 0.000 1.144 57 F CA -1.456 56.416 58.000 -0.214 0.000 0.924 57 F CB 1.540 40.354 39.000 -0.310 0.000 1.181 57 F HN 0.480 nan 8.300 nan 0.000 0.438 58 M N 10.188 129.600 119.600 -0.314 0.000 2.022 58 M HA 0.424 4.904 4.480 -0.000 0.000 0.298 58 M C -2.826 173.157 176.300 -0.527 0.000 0.909 58 M CA -1.979 53.098 55.300 -0.371 0.000 0.914 58 M CB 1.590 34.202 32.600 0.020 0.000 1.486 58 M HN 0.306 nan 8.290 nan 0.000 0.415 59 P HA 0.233 nan 4.420 nan 0.000 0.276 59 P C -0.962 176.270 177.300 -0.114 0.000 1.252 59 P CA -0.391 62.404 63.100 -0.507 0.000 0.802 59 P CB 0.830 32.275 31.700 -0.424 0.000 1.035 60 L N 0.761 121.906 121.223 -0.130 0.000 2.439 60 L HA 0.409 4.748 4.340 -0.000 0.000 0.269 60 L C 1.195 178.099 176.870 0.056 0.000 1.179 60 L CA -0.124 54.651 54.840 -0.108 0.000 0.828 60 L CB -0.093 41.852 42.059 -0.190 0.000 1.106 60 L HN 0.419 nan 8.230 nan 0.000 0.467 61 R N 0.673 121.181 120.500 0.012 0.000 2.621 61 R HA 0.597 4.937 4.340 -0.000 0.000 0.292 61 R C -0.958 175.265 176.300 -0.129 0.000 0.969 61 R CA -0.373 55.620 56.100 -0.179 0.000 0.887 61 R CB 1.989 32.163 30.300 -0.210 0.000 1.180 61 R HN 0.851 nan 8.270 nan 0.000 0.450 62 T N -0.122 114.327 114.554 -0.175 0.000 2.916 62 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 62 T C -0.631 174.007 174.700 -0.105 0.000 1.064 62 T CA -1.121 60.919 62.100 -0.099 0.000 1.011 62 T CB 1.394 70.224 68.868 -0.063 0.000 1.152 62 T HN 0.472 nan 8.240 nan 0.000 0.510 63 N N 2.483 121.144 118.700 -0.065 0.000 2.411 63 N HA 0.325 5.065 4.740 -0.000 0.000 0.259 63 N C -0.448 175.038 175.510 -0.041 0.000 1.103 63 N CA -0.478 52.540 53.050 -0.054 0.000 0.954 63 N CB 0.668 39.133 38.487 -0.036 0.000 1.085 63 N HN 0.405 nan 8.380 nan 0.000 0.485 64 R N 1.501 121.976 120.500 -0.042 0.000 2.750 64 R HA 0.452 4.792 4.340 -0.000 0.000 0.281 64 R C 0.359 176.650 176.300 -0.014 0.000 0.972 64 R CA -0.830 55.256 56.100 -0.024 0.000 0.912 64 R CB 1.294 31.580 30.300 -0.023 0.000 1.187 64 R HN 0.396 nan 8.270 nan 0.000 0.464 65 M N 2.251 121.849 119.600 -0.004 0.000 2.245 65 M HA 0.093 4.573 4.480 -0.000 0.000 0.330 65 M C 1.920 178.226 176.300 0.010 0.000 1.098 65 M CA 0.193 55.495 55.300 0.003 0.000 1.172 65 M CB -0.021 32.584 32.600 0.007 0.000 1.467 65 M HN 0.579 nan 8.290 nan 0.000 0.454 66 I N 1.462 122.041 120.570 0.016 0.000 2.185 66 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 66 I C 2.075 178.214 176.117 0.038 0.000 1.088 66 I CA 1.398 62.714 61.300 0.028 0.000 1.347 66 I CB -0.370 37.650 38.000 0.033 0.000 1.041 66 I HN 0.604 nan 8.210 nan 0.000 0.415 67 R N 0.969 121.489 120.500 0.034 0.000 2.339 67 R HA 0.005 4.345 4.340 -0.000 0.000 0.199 67 R C 0.641 176.963 176.300 0.037 0.000 1.018 67 R CA 0.614 56.737 56.100 0.038 0.000 1.036 67 R CB -0.463 29.856 30.300 0.031 0.000 0.899 67 R HN 0.542 nan 8.270 nan 0.000 0.473 68 E N -0.727 119.492 120.200 0.031 0.000 2.734 68 E HA 0.131 4.481 4.350 -0.000 0.000 0.211 68 E C 1.134 177.752 176.600 0.031 0.000 0.991 68 E CA -0.137 56.281 56.400 0.030 0.000 1.065 68 E CB 0.927 30.639 29.700 0.020 0.000 1.047 68 E HN 0.240 nan 8.360 nan 0.000 0.470 69 G N 2.378 111.201 108.800 0.038 0.000 2.462 69 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 69 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 69 G C 1.489 176.425 174.900 0.060 0.000 1.121 69 G CA 0.736 45.860 45.100 0.040 0.000 0.758 69 G HN 0.302 nan 8.290 nan 0.000 0.559 70 E N 0.813 121.055 120.200 0.070 0.000 2.333 70 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 70 E C 1.993 178.644 176.600 0.085 0.000 1.007 70 E CA 0.605 57.056 56.400 0.085 0.000 0.845 70 E CB -0.463 29.283 29.700 0.077 0.000 0.766 70 E HN 0.502 nan 8.360 nan 0.000 0.507 71 L N 0.664 121.922 121.223 0.058 0.000 2.592 71 L HA 0.149 4.489 4.340 -0.000 0.000 0.227 71 L C 2.416 179.299 176.870 0.022 0.000 1.127 71 L CA 0.113 54.981 54.840 0.047 0.000 0.884 71 L CB -0.176 41.901 42.059 0.030 0.000 1.065 71 L HN 0.104 nan 8.230 nan 0.000 0.457 72 E N 0.707 120.906 120.200 -0.002 0.000 2.085 72 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 72 E C -0.180 176.283 176.600 -0.228 0.000 0.994 72 E CA 1.278 57.592 56.400 -0.144 0.000 0.801 72 E CB 0.186 29.753 29.700 -0.221 0.000 0.743 72 E HN 0.335 nan 8.360 nan 0.000 0.453 73 Y N 0.379 120.697 120.300 0.030 0.000 2.446 73 Y HA 0.188 4.738 4.550 -0.000 0.000 0.338 73 Y C 0.400 176.328 175.900 0.046 0.000 1.055 73 Y CA -0.844 57.273 58.100 0.028 0.000 1.101 73 Y CB 1.692 40.176 38.460 0.040 0.000 1.221 73 Y HN -0.041 nan 8.280 nan 0.000 0.460 74 S N 0.710 116.536 115.700 0.211 0.000 2.559 74 S HA 0.366 4.836 4.470 -0.000 0.000 0.282 74 S C 0.467 175.204 174.600 0.229 0.000 1.336 74 S CA -0.263 58.035 58.200 0.165 0.000 1.037 74 S CB 0.530 63.798 63.200 0.114 0.000 0.853 74 S HN 0.931 nan 8.310 nan 0.000 0.523 75 G N 0.121 109.026 108.800 0.176 0.000 2.557 75 G HA2 0.330 4.290 3.960 -0.000 0.000 0.302 75 G HA3 0.330 4.290 3.960 -0.000 0.000 0.302 75 G C 0.190 175.174 174.900 0.141 0.000 1.311 75 G CA -0.338 44.856 45.100 0.156 0.000 1.030 75 G HN 0.797 nan 8.290 nan 0.000 0.509 76 D N -1.264 119.170 120.400 0.057 0.000 2.149 76 D HA -0.122 4.518 4.640 -0.000 0.000 0.198 76 D C 1.947 178.239 176.300 -0.013 0.000 0.990 76 D CA 1.277 55.258 54.000 -0.030 0.000 0.839 76 D CB 0.296 41.070 40.800 -0.043 0.000 0.948 76 D HN 0.224 nan 8.370 nan 0.000 0.460 77 Q N 0.163 119.976 119.800 0.022 0.000 2.247 77 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 77 Q C -0.534 175.495 176.000 0.048 0.000 0.872 77 Q CA 0.149 55.968 55.803 0.026 0.000 0.951 77 Q CB 0.828 29.577 28.738 0.019 0.000 1.099 77 Q HN 0.389 nan 8.270 nan 0.000 0.501 78 D N 0.087 120.532 120.400 0.075 0.000 2.437 78 D HA 0.300 4.940 4.640 -0.000 0.000 0.259 78 D C 0.613 176.967 176.300 0.090 0.000 1.118 78 D CA -0.561 53.484 54.000 0.076 0.000 1.017 78 D CB 1.264 42.115 40.800 0.085 0.000 1.120 78 D HN -0.059 nan 8.370 nan 0.000 0.541 79 L N 0.202 121.459 121.223 0.056 0.000 2.479 79 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 79 L C 0.504 177.394 176.870 0.033 0.000 1.236 79 L CA 0.098 54.961 54.840 0.039 0.000 0.823 79 L CB 0.254 42.310 42.059 -0.006 0.000 1.098 79 L HN 0.443 nan 8.230 nan 0.000 0.500 80 A N -0.237 122.586 122.820 0.004 0.000 2.602 80 A HA 0.431 4.751 4.320 -0.000 0.000 0.290 80 A C 0.169 177.647 177.584 -0.176 0.000 1.114 80 A CA -0.616 51.386 52.037 -0.059 0.000 0.683 80 A CB 0.947 20.073 19.000 0.210 0.000 1.281 80 A HN 0.782 nan 8.150 nan 0.000 0.416 81 H N -0.622 118.386 119.070 -0.103 0.000 2.403 81 H HA 0.202 4.758 4.556 -0.000 0.000 0.298 81 H C -0.544 174.490 175.328 -0.490 0.000 1.059 81 H CA 1.490 57.367 56.048 -0.285 0.000 1.363 81 H CB 0.074 29.651 29.762 -0.308 0.000 1.410 81 H HN 0.472 nan 8.280 nan 0.000 0.528 82 F N -0.076 119.966 119.950 0.155 0.000 2.578 82 F HA 0.294 4.821 4.527 -0.000 0.000 0.311 82 F C -0.623 175.338 175.800 0.268 0.000 1.094 82 F CA -1.008 57.122 58.000 0.217 0.000 0.923 82 F CB 2.568 41.759 39.000 0.318 0.000 1.230 82 F HN -0.225 nan 8.300 nan 0.000 0.450 83 D N 2.179 122.870 120.400 0.485 0.000 2.584 83 D HA 0.188 4.828 4.640 -0.000 0.000 0.238 83 D C -1.166 175.350 176.300 0.359 0.000 1.302 83 D CA -0.175 54.093 54.000 0.447 0.000 0.884 83 D CB 0.565 41.634 40.800 0.448 0.000 1.456 83 D HN 0.361 nan 8.370 nan 0.000 0.528 84 E N 0.451 120.854 120.200 0.338 0.000 2.263 84 E HA 0.629 4.979 4.350 -0.000 0.000 0.264 84 E C 0.266 177.044 176.600 0.296 0.000 0.923 84 E CA -0.713 55.870 56.400 0.305 0.000 0.802 84 E CB 1.719 31.588 29.700 0.282 0.000 1.228 84 E HN 0.411 nan 8.360 nan 0.000 0.417 85 T N -3.251 111.451 114.554 0.247 0.000 2.910 85 T HA 0.232 4.582 4.350 -0.000 0.000 0.287 85 T C 1.030 175.868 174.700 0.230 0.000 1.050 85 T CA -0.623 61.620 62.100 0.240 0.000 1.011 85 T CB 1.375 70.366 68.868 0.205 0.000 1.195 85 T HN 0.532 nan 8.240 nan 0.000 0.540 86 H N 0.302 119.458 119.070 0.144 0.000 2.353 86 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 86 H C 1.895 177.385 175.328 0.271 0.000 1.103 86 H CA 2.626 58.774 56.048 0.167 0.000 1.293 86 H CB 0.125 29.926 29.762 0.066 0.000 1.372 86 H HN 0.922 nan 8.280 nan 0.000 0.501 87 E N 0.144 120.499 120.200 0.259 0.000 2.106 87 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 87 E C 2.132 178.837 176.600 0.176 0.000 0.984 87 E CA 1.771 58.289 56.400 0.198 0.000 0.806 87 E CB -0.032 29.758 29.700 0.150 0.000 0.750 87 E HN 0.562 nan 8.360 nan 0.000 0.458 88 T N -1.117 113.533 114.554 0.159 0.000 2.942 88 T HA -0.059 4.291 4.350 -0.000 0.000 0.265 88 T C 1.958 176.723 174.700 0.108 0.000 1.062 88 T CA 0.706 62.889 62.100 0.137 0.000 1.139 88 T CB -0.037 68.921 68.868 0.151 0.000 0.883 88 T HN 0.031 nan 8.240 nan 0.000 0.468 89 M N 0.372 120.036 119.600 0.106 0.000 2.159 89 M HA 0.049 4.529 4.480 -0.000 0.000 0.263 89 M C 2.174 178.386 176.300 -0.146 0.000 1.063 89 M CA 1.293 56.620 55.300 0.046 0.000 1.110 89 M CB -1.303 31.362 32.600 0.107 0.000 1.374 89 M HN 0.392 nan 8.290 nan 0.000 0.411 90 Y N 1.228 121.313 120.300 -0.359 0.000 2.114 90 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 90 Y C 2.324 177.995 175.900 -0.382 0.000 1.165 90 Y CA 2.068 59.755 58.100 -0.688 0.000 1.148 90 Y CB -0.850 37.382 38.460 -0.379 0.000 0.972 90 Y HN 0.252 nan 8.280 nan 0.000 0.504 91 G N -0.213 108.487 108.800 -0.166 0.000 2.422 91 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 91 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 91 G C 1.750 176.533 174.900 -0.195 0.000 1.146 91 G CA 0.888 45.883 45.100 -0.175 0.000 0.769 91 G HN 0.388 nan 8.290 nan 0.000 0.547 92 R N -0.228 120.202 120.500 -0.116 0.000 2.081 92 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 92 R C 2.501 178.743 176.300 -0.097 0.000 1.131 92 R CA 1.116 57.198 56.100 -0.031 0.000 0.960 92 R CB -0.342 30.049 30.300 0.151 0.000 0.856 92 R HN 0.266 nan 8.270 nan 0.000 0.436 93 I N 0.708 121.120 120.570 -0.263 0.000 2.208 93 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 93 I C 2.381 178.284 176.117 -0.357 0.000 1.097 93 I CA 1.457 62.543 61.300 -0.358 0.000 1.363 93 I CB -0.879 36.772 38.000 -0.582 0.000 1.051 93 I HN 0.153 nan 8.210 nan 0.000 0.413 94 R N 1.065 121.288 120.500 -0.463 0.000 2.081 94 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 94 R C 2.383 178.537 176.300 -0.244 0.000 1.131 94 R CA 1.515 57.390 56.100 -0.375 0.000 0.960 94 R CB -0.146 29.892 30.300 -0.437 0.000 0.856 94 R HN 0.270 nan 8.270 nan 0.000 0.436 95 K N -0.271 119.999 120.400 -0.216 0.000 2.025 95 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 95 K C 1.792 178.278 176.600 -0.190 0.000 1.049 95 K CA 1.492 57.670 56.287 -0.182 0.000 0.933 95 K CB -0.145 32.269 32.500 -0.143 0.000 0.714 95 K HN 0.163 nan 8.250 nan 0.000 0.438 96 V N 1.548 121.337 119.914 -0.208 0.000 2.871 96 V HA -0.110 4.009 4.120 -0.000 0.000 0.256 96 V C 1.826 177.821 176.094 -0.166 0.000 1.082 96 V CA 2.158 64.307 62.300 -0.251 0.000 1.105 96 V CB -0.208 31.343 31.823 -0.453 0.000 0.713 96 V HN 0.707 nan 8.190 nan 0.000 0.473 97 T N -2.958 111.520 114.554 -0.127 0.000 3.086 97 T HA 0.137 4.487 4.350 -0.000 0.000 0.250 97 T C 0.984 175.645 174.700 -0.065 0.000 1.074 97 T CA 0.637 62.723 62.100 -0.023 0.000 0.988 97 T CB -0.031 68.840 68.868 0.005 0.000 0.988 97 T HN 0.362 nan 8.240 nan 0.000 0.530 98 S N 0.830 116.454 115.700 -0.127 0.000 2.545 98 S HA 0.182 4.652 4.470 -0.000 0.000 0.275 98 S C 0.836 175.320 174.600 -0.193 0.000 1.299 98 S CA -0.609 57.494 58.200 -0.162 0.000 1.048 98 S CB 0.520 63.594 63.200 -0.210 0.000 0.938 98 S HN 0.221 nan 8.310 nan 0.000 0.496 99 D N 2.532 122.826 120.400 -0.176 0.000 2.218 99 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 99 D C 1.598 177.655 176.300 -0.405 0.000 0.976 99 D CA 1.479 55.372 54.000 -0.179 0.000 0.853 99 D CB -0.076 40.665 40.800 -0.098 0.000 0.939 99 D HN 0.520 nan 8.370 nan 0.000 0.481 100 V N -2.518 117.035 119.914 -0.602 0.000 3.444 100 V HA 0.440 4.560 4.120 -0.000 0.000 0.308 100 V C 1.051 176.289 176.094 -1.428 0.000 1.371 100 V CA -0.090 61.440 62.300 -1.283 0.000 1.141 100 V CB 0.213 31.628 31.823 -0.680 0.000 1.037 100 V HN -0.031 nan 8.190 nan 0.000 0.433 101 G N 0.220 108.547 108.800 -0.787 0.000 2.741 101 G HA2 0.257 4.217 3.960 -0.000 0.000 0.301 101 G HA3 0.257 4.217 3.960 -0.000 0.000 0.301 101 G C 0.279 174.970 174.900 -0.350 0.000 0.834 101 G CA -0.433 44.365 45.100 -0.503 0.000 1.683 101 G HN 0.646 nan 8.290 nan 0.000 0.506 102 W N 2.131 123.421 121.300 -0.017 0.000 2.363 102 W HA -0.063 4.597 4.660 -0.000 0.000 0.296 102 W C 2.480 178.991 176.519 -0.015 0.000 1.212 102 W CA 0.575 57.913 57.345 -0.013 0.000 1.260 102 W CB 0.039 29.492 29.460 -0.011 0.000 1.131 102 W HN 0.555 nan 8.180 nan 0.000 0.530 103 A N 0.306 123.219 122.820 0.155 0.000 1.978 103 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 103 A C 1.587 179.198 177.584 0.044 0.000 1.170 103 A CA 1.537 53.620 52.037 0.078 0.000 0.636 103 A CB -0.308 18.708 19.000 0.026 0.000 0.810 103 A HN 0.184 nan 8.150 nan 0.000 0.448 104 E N -0.679 119.533 120.200 0.020 0.000 2.789 104 E HA 0.140 4.490 4.350 -0.000 0.000 0.208 104 E C -0.999 175.627 176.600 0.042 0.000 0.988 104 E CA -0.138 56.274 56.400 0.021 0.000 1.092 104 E CB 0.067 29.758 29.700 -0.015 0.000 1.066 104 E HN 0.444 nan 8.360 nan 0.000 0.465 105 N N 1.578 120.322 118.700 0.074 0.000 2.581 105 N HA 0.253 4.993 4.740 -0.000 0.000 0.279 105 N C -2.891 172.721 175.510 0.169 0.000 1.124 105 N CA -1.755 51.355 53.050 0.099 0.000 0.833 105 N CB 1.424 39.944 38.487 0.055 0.000 1.338 105 N HN -0.238 nan 8.380 nan 0.000 0.533 106 P HA 0.167 nan 4.420 nan 0.000 0.266 106 P C -2.576 174.766 177.300 0.070 0.000 1.193 106 P CA -0.527 62.621 63.100 0.080 0.000 0.770 106 P CB 0.033 31.771 31.700 0.063 0.000 0.836 107 P HA 0.133 nan 4.420 nan 0.000 0.274 107 P C -0.354 176.980 177.300 0.057 0.000 1.231 107 P CA -0.023 63.119 63.100 0.071 0.000 0.790 107 P CB 0.549 32.296 31.700 0.079 0.000 0.951 108 S N 1.592 117.324 115.700 0.054 0.000 2.634 108 S HA 0.350 4.820 4.470 -0.000 0.000 0.261 108 S C 0.242 174.871 174.600 0.048 0.000 1.271 108 S CA -0.556 57.668 58.200 0.039 0.000 0.985 108 S CB 0.240 63.452 63.200 0.020 0.000 0.968 108 S HN 0.303 nan 8.310 nan 0.000 0.568 109 R N 1.409 121.937 120.500 0.047 0.000 2.320 109 R HA 0.389 4.729 4.340 -0.000 0.000 0.319 109 R C -0.445 175.906 176.300 0.085 0.000 0.969 109 R CA -0.357 55.784 56.100 0.069 0.000 0.857 109 R CB 1.356 31.705 30.300 0.082 0.000 1.160 109 R HN 0.758 nan 8.270 nan 0.000 0.491 110 T N -0.343 114.256 114.554 0.075 0.000 2.918 110 T HA 0.610 4.960 4.350 -0.000 0.000 0.286 110 T C -0.279 174.477 174.700 0.092 0.000 1.026 110 T CA -1.017 61.115 62.100 0.053 0.000 1.031 110 T CB 2.110 70.958 68.868 -0.034 0.000 1.046 110 T HN 0.315 nan 8.240 nan 0.000 0.479 111 R N 0.699 121.249 120.500 0.083 0.000 2.513 111 R HA 0.462 4.802 4.340 -0.000 0.000 0.301 111 R C -1.675 174.633 176.300 0.013 0.000 0.968 111 R CA -0.627 55.521 56.100 0.080 0.000 0.872 111 R CB 0.580 30.916 30.300 0.059 0.000 1.177 111 R HN 0.870 nan 8.270 nan 0.000 0.444 112 H N 3.862 122.932 119.070 -0.000 0.000 2.685 112 H HA 0.307 4.863 4.556 -0.000 0.000 0.286 112 H C -0.734 174.618 175.328 0.041 0.000 1.102 112 H CA -0.545 55.509 56.048 0.009 0.000 1.254 112 H CB 0.810 30.528 29.762 -0.073 0.000 1.397 112 H HN 0.220 nan 8.280 nan 0.000 0.473 113 L N 5.030 126.352 121.223 0.164 0.000 2.283 113 L HA 0.231 4.571 4.340 -0.000 0.000 0.287 113 L C -0.722 176.250 176.870 0.170 0.000 1.073 113 L CA -0.241 54.667 54.840 0.113 0.000 0.822 113 L CB 0.242 42.344 42.059 0.073 0.000 1.186 113 L HN 0.353 nan 8.230 nan 0.000 0.436 114 V N 4.597 124.608 119.914 0.161 0.000 2.439 114 V HA 0.764 4.884 4.120 -0.000 0.000 0.282 114 V C 0.267 176.495 176.094 0.224 0.000 1.039 114 V CA -0.197 62.235 62.300 0.220 0.000 0.913 114 V CB 1.230 33.223 31.823 0.284 0.000 0.983 114 V HN 0.878 nan 8.190 nan 0.000 0.460 115 S N 2.635 118.449 115.700 0.189 0.000 2.703 115 S HA 0.464 4.934 4.470 -0.000 0.000 0.273 115 S C -0.596 174.083 174.600 0.130 0.000 1.178 115 S CA -0.489 57.811 58.200 0.167 0.000 0.838 115 S CB 1.133 64.399 63.200 0.109 0.000 1.178 115 S HN 0.900 nan 8.310 nan 0.000 0.494 116 N N -0.110 118.653 118.700 0.105 0.000 2.740 116 N HA -0.129 4.611 4.740 -0.000 0.000 0.248 116 N C -0.707 174.860 175.510 0.094 0.000 1.062 116 N CA 0.892 53.990 53.050 0.080 0.000 0.704 116 N CB -1.721 36.800 38.487 0.055 0.000 0.968 116 N HN 0.372 nan 8.380 nan 0.000 0.547 117 V N 1.134 121.118 119.914 0.117 0.000 2.415 117 V HA 0.215 4.334 4.120 -0.000 0.000 0.267 117 V C 0.948 177.093 176.094 0.084 0.000 1.042 117 V CA 0.039 62.419 62.300 0.133 0.000 1.000 117 V CB 0.427 32.348 31.823 0.163 0.000 1.015 117 V HN 0.194 nan 8.190 nan 0.000 0.478 118 I N 5.983 126.604 120.570 0.085 0.000 2.382 118 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 118 I C -0.482 175.671 176.117 0.059 0.000 1.002 118 I CA -0.592 60.744 61.300 0.060 0.000 1.135 118 I CB 1.914 39.949 38.000 0.057 0.000 1.288 118 I HN 0.272 nan 8.210 nan 0.000 0.448 119 V N 6.507 126.441 119.914 0.033 0.000 2.483 119 V HA 0.455 4.575 4.120 -0.000 0.000 0.295 119 V C -0.107 176.023 176.094 0.062 0.000 1.035 119 V CA -0.741 61.573 62.300 0.023 0.000 0.896 119 V CB 1.954 33.736 31.823 -0.068 0.000 0.986 119 V HN 0.625 nan 8.190 nan 0.000 0.447 120 K N 3.084 123.549 120.400 0.108 0.000 2.426 120 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 120 K C -0.543 176.182 176.600 0.209 0.000 0.936 120 K CA -0.585 55.780 56.287 0.130 0.000 0.801 120 K CB 1.843 34.404 32.500 0.101 0.000 1.139 120 K HN 0.783 nan 8.250 nan 0.000 0.424 121 E N 2.020 122.350 120.200 0.216 0.000 2.344 121 E HA 0.016 4.366 4.350 -0.000 0.000 0.270 121 E C 0.203 176.847 176.600 0.073 0.000 1.021 121 E CA 0.063 56.593 56.400 0.215 0.000 0.887 121 E CB 0.987 30.803 29.700 0.192 0.000 0.997 121 E HN 0.642 nan 8.360 nan 0.000 0.429 122 T N -0.625 113.915 114.554 -0.024 0.000 2.852 122 T HA 0.406 4.756 4.350 -0.000 0.000 0.281 122 T C 1.176 175.846 174.700 -0.049 0.000 0.993 122 T CA -0.291 61.787 62.100 -0.037 0.000 0.933 122 T CB 1.155 69.983 68.868 -0.066 0.000 1.187 122 T HN 0.407 nan 8.240 nan 0.000 0.559 123 A N 0.004 122.800 122.820 -0.041 0.000 2.067 123 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 123 A C 1.421 178.967 177.584 -0.064 0.000 1.158 123 A CA 0.632 52.645 52.037 -0.040 0.000 0.661 123 A CB -0.986 17.998 19.000 -0.028 0.000 0.801 123 A HN 0.791 nan 8.150 nan 0.000 0.452 124 T N 2.774 117.272 114.554 -0.093 0.000 2.728 124 T HA 0.424 4.774 4.350 -0.000 0.000 0.296 124 T C -2.665 171.923 174.700 -0.187 0.000 0.940 124 T CA -0.985 61.043 62.100 -0.120 0.000 1.013 124 T CB 1.055 69.853 68.868 -0.116 0.000 0.912 124 T HN 0.079 nan 8.240 nan 0.000 0.484 125 P HA 0.114 nan 4.420 nan 0.000 0.265 125 P C 0.258 177.393 177.300 -0.276 0.000 1.187 125 P CA 0.318 63.309 63.100 -0.181 0.000 0.766 125 P CB 0.284 31.924 31.700 -0.100 0.000 0.820 126 D N -1.030 119.122 120.400 -0.413 0.000 3.079 126 D HA -0.125 4.515 4.640 -0.000 0.000 0.214 126 D C -0.485 175.405 176.300 -0.682 0.000 1.145 126 D CA 1.496 55.229 54.000 -0.446 0.000 0.958 126 D CB -1.876 38.836 40.800 -0.146 0.000 1.117 126 D HN 0.344 nan 8.370 nan 0.000 0.416 127 T N 0.185 114.212 114.554 -0.878 0.000 2.824 127 T HA 0.672 5.022 4.350 -0.000 0.000 0.282 127 T C -0.227 174.005 174.700 -0.779 0.000 0.993 127 T CA -0.453 61.284 62.100 -0.605 0.000 0.967 127 T CB 1.181 69.887 68.868 -0.271 0.000 0.960 127 T HN -0.074 nan 8.240 nan 0.000 0.441 128 F N 0.987 120.941 119.950 0.006 0.000 2.556 128 F HA 0.441 4.968 4.527 0.000 0.000 0.314 128 F C 0.538 176.336 175.800 -0.002 0.000 1.106 128 F CA -1.132 56.865 58.000 -0.005 0.000 0.911 128 F CB 1.829 40.809 39.000 -0.033 0.000 1.190 128 F HN 0.398 nan 8.300 nan 0.000 0.448 129 E N 2.101 122.409 120.200 0.180 0.000 2.200 129 E HA 0.580 4.930 4.350 -0.000 0.000 0.283 129 E C -1.215 175.465 176.600 0.134 0.000 1.015 129 E CA -0.615 55.864 56.400 0.130 0.000 0.819 129 E CB 2.021 31.778 29.700 0.096 0.000 1.081 129 E HN 0.296 nan 8.360 nan 0.000 0.397 130 V N 3.140 123.135 119.914 0.135 0.000 2.588 130 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 130 V C -0.539 175.651 176.094 0.159 0.000 1.042 130 V CA -1.012 61.375 62.300 0.145 0.000 0.877 130 V CB 1.871 33.797 31.823 0.171 0.000 0.996 130 V HN 0.620 nan 8.190 nan 0.000 0.425 131 N N 2.218 120.999 118.700 0.135 0.000 2.372 131 N HA 0.733 5.473 4.740 -0.000 0.000 0.285 131 N C -0.686 174.896 175.510 0.119 0.000 1.008 131 N CA -0.184 52.933 53.050 0.113 0.000 0.880 131 N CB 1.682 40.218 38.487 0.080 0.000 1.239 131 N HN 0.936 nan 8.380 nan 0.000 0.484 132 S N 1.683 117.445 115.700 0.103 0.000 2.588 132 S HA 0.864 5.334 4.470 -0.000 0.000 0.275 132 S C -1.031 173.627 174.600 0.097 0.000 1.130 132 S CA -0.981 57.273 58.200 0.091 0.000 0.855 132 S CB 1.461 64.680 63.200 0.033 0.000 1.116 132 S HN 0.623 nan 8.310 nan 0.000 0.472 133 A N 1.142 124.016 122.820 0.090 0.000 2.311 133 A HA 0.973 5.293 4.320 -0.000 0.000 0.334 133 A C -0.714 176.954 177.584 0.141 0.000 1.139 133 A CA -0.923 51.141 52.037 0.045 0.000 0.830 133 A CB 0.523 19.517 19.000 -0.009 0.000 1.234 133 A HN 1.664 nan 8.150 nan 0.000 0.483 134 F N -1.038 118.946 119.950 0.058 0.000 2.631 134 F HA 0.797 5.324 4.527 -0.000 0.000 0.308 134 F C -1.352 174.504 175.800 0.094 0.000 1.097 134 F CA -1.264 56.782 58.000 0.078 0.000 0.952 134 F CB 1.181 40.242 39.000 0.102 0.000 1.307 134 F HN 0.374 nan 8.300 nan 0.000 0.450 135 I N 3.622 124.353 120.570 0.268 0.000 2.406 135 I HA 0.414 4.583 4.170 -0.000 0.000 0.290 135 I C -1.264 175.075 176.117 0.370 0.000 0.999 135 I CA -0.826 60.622 61.300 0.248 0.000 1.124 135 I CB 2.058 40.133 38.000 0.125 0.000 1.289 135 I HN 0.697 nan 8.210 nan 0.000 0.441 136 L N 7.327 128.816 121.223 0.444 0.000 2.294 136 L HA 0.408 4.748 4.340 -0.000 0.000 0.283 136 L C -1.338 175.664 176.870 0.220 0.000 1.015 136 L CA -0.688 54.260 54.840 0.179 0.000 0.831 136 L CB 1.117 43.165 42.059 -0.018 0.000 1.217 136 L HN 0.538 nan 8.230 nan 0.000 0.420 137 Y N 6.047 126.352 120.300 0.008 0.000 2.425 137 Y HA 0.365 4.915 4.550 0.000 0.000 0.347 137 Y C -0.295 175.601 175.900 -0.007 0.000 0.976 137 Y CA -0.367 57.739 58.100 0.011 0.000 1.190 137 Y CB 0.419 38.877 38.460 -0.003 0.000 1.136 137 Y HN 0.509 nan 8.280 nan 0.000 0.517 138 R N 6.637 127.010 120.500 -0.212 0.000 2.295 138 R HA 0.265 4.605 4.340 -0.000 0.000 0.324 138 R C -1.435 174.684 176.300 -0.301 0.000 0.968 138 R CA -0.337 55.676 56.100 -0.145 0.000 0.837 138 R CB 0.952 31.253 30.300 0.001 0.000 1.133 138 R HN 0.894 nan 8.270 nan 0.000 0.450 139 N N 3.728 122.346 118.700 -0.137 0.000 2.342 139 N HA 0.309 5.049 4.740 -0.000 0.000 0.293 139 N C -1.338 174.161 175.510 -0.019 0.000 1.026 139 N CA -0.440 52.555 53.050 -0.092 0.000 0.857 139 N CB 1.989 40.520 38.487 0.074 0.000 1.256 139 N HN 0.570 nan 8.380 nan 0.000 0.484 140 R N 4.307 124.792 120.500 -0.025 0.000 2.686 140 R HA 0.457 4.797 4.340 -0.000 0.000 0.283 140 R C 0.546 176.848 176.300 0.003 0.000 0.978 140 R CA -0.312 55.786 56.100 -0.003 0.000 0.897 140 R CB 1.110 31.405 30.300 -0.008 0.000 1.192 140 R HN 0.711 nan 8.270 nan 0.000 0.457 141 L N 0.840 122.072 121.223 0.014 0.000 5.891 141 L HA -0.481 3.859 4.340 -0.000 0.000 0.053 141 L C 1.251 178.128 176.870 0.012 0.000 2.528 141 L CA 1.950 56.798 54.840 0.014 0.000 1.612 141 L CB -0.797 41.269 42.059 0.011 0.000 2.817 141 L HN 0.832 nan 8.230 nan 0.000 0.990 142 E N -0.753 119.450 120.200 0.006 0.000 2.075 142 E HA 0.010 4.360 4.350 -0.000 0.000 0.190 142 E C 1.521 178.124 176.600 0.006 0.000 0.969 142 E CA 1.093 57.497 56.400 0.006 0.000 0.815 142 E CB 0.173 29.874 29.700 0.002 0.000 0.776 142 E HN 0.355 nan 8.360 nan 0.000 0.457 143 R N -0.044 120.455 120.500 -0.002 0.000 2.539 143 R HA 0.148 4.488 4.340 -0.000 0.000 0.342 143 R C 0.001 176.288 176.300 -0.021 0.000 0.941 143 R CA -0.060 56.037 56.100 -0.006 0.000 1.146 143 R CB 0.800 31.096 30.300 -0.007 0.000 1.541 143 R HN 0.090 nan 8.270 nan 0.000 0.525 144 Q N 1.692 121.474 119.800 -0.029 0.000 2.313 144 Q HA 0.234 4.574 4.340 -0.000 0.000 0.266 144 Q C -1.060 174.883 176.000 -0.095 0.000 0.989 144 Q CA 0.314 56.086 55.803 -0.052 0.000 0.890 144 Q CB 1.095 29.809 28.738 -0.040 0.000 1.200 144 Q HN -0.145 nan 8.270 nan 0.000 0.396 145 V N 5.049 124.879 119.914 -0.139 0.000 2.525 145 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 145 V C -1.049 174.876 176.094 -0.281 0.000 1.034 145 V CA -0.818 61.323 62.300 -0.266 0.000 0.863 145 V CB 2.023 33.698 31.823 -0.246 0.000 0.999 145 V HN 0.814 nan 8.190 nan 0.000 0.423 146 D N 5.570 125.768 120.400 -0.337 0.000 2.408 146 D HA 0.576 5.216 4.640 -0.000 0.000 0.243 146 D C -0.661 175.360 176.300 -0.464 0.000 1.075 146 D CA -0.116 53.659 54.000 -0.374 0.000 0.832 146 D CB 2.884 43.565 40.800 -0.198 0.000 1.162 146 D HN 0.329 nan 8.370 nan 0.000 0.515 147 I N 2.263 122.520 120.570 -0.522 0.000 2.406 147 I HA 0.352 4.522 4.170 -0.000 0.000 0.290 147 I C -0.642 175.200 176.117 -0.459 0.000 0.999 147 I CA -0.721 60.390 61.300 -0.316 0.000 1.124 147 I CB 1.001 38.920 38.000 -0.135 0.000 1.289 147 I HN 0.101 nan 8.210 nan 0.000 0.441 148 F N 4.467 124.478 119.950 0.102 0.000 2.492 148 F HA 0.815 5.341 4.527 -0.000 0.000 0.327 148 F C 0.357 176.249 175.800 0.153 0.000 1.079 148 F CA -0.637 57.479 58.000 0.194 0.000 0.967 148 F CB 1.896 41.160 39.000 0.440 0.000 1.169 148 F HN 0.406 nan 8.300 nan 0.000 0.472 149 A N 1.221 124.130 122.820 0.150 0.000 2.435 149 A HA 0.980 5.300 4.320 -0.000 0.000 0.304 149 A C -0.405 176.905 177.584 -0.457 0.000 1.064 149 A CA -0.136 51.776 52.037 -0.209 0.000 0.727 149 A CB 1.681 20.599 19.000 -0.136 0.000 1.284 149 A HN 1.161 nan 8.150 nan 0.000 0.415 150 G N -0.004 108.165 108.800 -1.051 0.000 2.341 150 G HA2 0.557 4.517 3.960 -0.000 0.000 0.299 150 G HA3 0.557 4.517 3.960 -0.000 0.000 0.299 150 G C -1.458 173.065 174.900 -0.628 0.000 1.274 150 G CA 0.013 44.701 45.100 -0.686 0.000 0.853 150 G HN 1.224 nan 8.290 nan 0.000 0.493 151 E N -0.757 119.367 120.200 -0.126 0.000 2.312 151 E HA 0.764 5.114 4.350 -0.000 0.000 0.267 151 E C -0.969 175.764 176.600 0.222 0.000 0.894 151 E CA -1.063 55.373 56.400 0.059 0.000 0.773 151 E CB 2.461 32.172 29.700 0.019 0.000 1.241 151 E HN 0.448 nan 8.360 nan 0.000 0.432 152 R N 1.705 122.330 120.500 0.209 0.000 2.494 152 R HA 0.438 4.778 4.340 -0.000 0.000 0.305 152 R C -0.621 175.734 176.300 0.092 0.000 0.959 152 R CA -0.865 55.315 56.100 0.134 0.000 0.864 152 R CB 1.916 32.268 30.300 0.086 0.000 1.159 152 R HN 0.450 nan 8.270 nan 0.000 0.446 153 R N 2.063 122.607 120.500 0.073 0.000 2.239 153 R HA 0.273 4.613 4.340 -0.000 0.000 0.332 153 R C -0.964 175.398 176.300 0.105 0.000 0.988 153 R CA -0.715 55.436 56.100 0.085 0.000 0.859 153 R CB 1.029 31.367 30.300 0.062 0.000 1.148 153 R HN 0.427 nan 8.270 nan 0.000 0.482 154 D N 1.569 122.056 120.400 0.147 0.000 2.228 154 D HA 0.313 4.953 4.640 -0.000 0.000 0.247 154 D C -0.542 175.841 176.300 0.138 0.000 0.995 154 D CA -0.586 53.515 54.000 0.168 0.000 0.903 154 D CB 2.500 43.462 40.800 0.270 0.000 1.205 154 D HN 0.046 nan 8.370 nan 0.000 0.459 155 V N 2.527 122.513 119.914 0.120 0.000 2.334 155 V HA 0.354 4.474 4.120 -0.000 0.000 0.281 155 V C -0.076 176.070 176.094 0.086 0.000 1.016 155 V CA -0.629 61.727 62.300 0.094 0.000 0.832 155 V CB 0.982 32.846 31.823 0.069 0.000 0.999 155 V HN 0.288 nan 8.190 nan 0.000 0.439 156 L N 5.681 126.956 121.223 0.087 0.000 2.325 156 L HA 0.684 5.024 4.340 -0.000 0.000 0.278 156 L C 0.077 177.033 176.870 0.143 0.000 1.023 156 L CA -0.706 54.169 54.840 0.058 0.000 0.811 156 L CB 1.912 43.901 42.059 -0.117 0.000 1.249 156 L HN 0.497 nan 8.230 nan 0.000 0.431 157 R N 2.214 122.782 120.500 0.113 0.000 2.562 157 R HA 0.465 4.805 4.340 -0.000 0.000 0.298 157 R C -0.622 175.728 176.300 0.084 0.000 0.961 157 R CA -1.040 55.102 56.100 0.069 0.000 0.881 157 R CB 2.210 32.496 30.300 -0.023 0.000 1.159 157 R HN 0.536 nan 8.270 nan 0.000 0.450 158 R N 1.100 121.608 120.500 0.013 0.000 2.585 158 R HA 0.221 4.561 4.340 -0.000 0.000 0.275 158 R C -0.390 175.777 176.300 -0.221 0.000 1.018 158 R CA 0.448 56.386 56.100 -0.270 0.000 1.072 158 R CB 0.738 30.911 30.300 -0.211 0.000 0.953 158 R HN 0.650 nan 8.270 nan 0.000 0.419 159 A N 1.815 124.464 122.820 -0.284 0.000 2.606 159 A HA 0.210 4.530 4.320 -0.000 0.000 0.293 159 A C -1.197 176.290 177.584 -0.162 0.000 1.082 159 A CA -0.748 51.184 52.037 -0.174 0.000 0.685 159 A CB 1.778 20.703 19.000 -0.125 0.000 1.284 159 A HN 0.567 nan 8.150 nan 0.000 0.408 160 D N 1.409 121.743 120.400 -0.109 0.000 2.943 160 D HA 0.263 4.903 4.640 -0.000 0.000 0.249 160 D C -0.135 176.132 176.300 -0.056 0.000 1.231 160 D CA 0.097 54.046 54.000 -0.084 0.000 0.979 160 D CB -0.262 40.496 40.800 -0.070 0.000 1.053 160 D HN 0.583 nan 8.370 nan 0.000 0.504 161 N N -0.915 117.756 118.700 -0.047 0.000 2.671 161 N HA 0.192 4.932 4.740 -0.000 0.000 0.303 161 N C 1.029 176.545 175.510 0.011 0.000 1.277 161 N CA -0.656 52.388 53.050 -0.011 0.000 0.933 161 N CB 0.321 38.811 38.487 0.006 0.000 1.190 161 N HN -0.282 nan 8.380 nan 0.000 0.600 162 N N -0.872 117.849 118.700 0.036 0.000 2.094 162 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 162 N C 0.896 176.453 175.510 0.077 0.000 1.023 162 N CA 1.249 54.328 53.050 0.048 0.000 0.857 162 N CB -0.268 38.252 38.487 0.054 0.000 1.013 162 N HN 0.448 nan 8.380 nan 0.000 0.426 163 L N -0.964 120.342 121.223 0.139 0.000 2.554 163 L HA 0.250 4.590 4.340 -0.000 0.000 0.225 163 L C 1.530 178.554 176.870 0.256 0.000 1.104 163 L CA 0.601 55.596 54.840 0.258 0.000 0.866 163 L CB -0.049 42.259 42.059 0.415 0.000 1.047 163 L HN 0.256 nan 8.230 nan 0.000 0.468 164 G N -1.342 107.485 108.800 0.045 0.000 2.176 164 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 164 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 164 G C 0.204 174.711 174.900 -0.654 0.000 0.979 164 G CA 0.040 44.987 45.100 -0.254 0.000 0.641 164 G HN 0.186 nan 8.290 nan 0.000 0.530 165 F N 0.447 120.265 119.950 -0.220 0.000 2.626 165 F HA 0.707 5.234 4.527 -0.000 0.000 0.311 165 F C 0.347 175.949 175.800 -0.331 0.000 1.088 165 F CA -0.293 57.428 58.000 -0.465 0.000 0.949 165 F CB 2.202 40.502 39.000 -1.166 0.000 1.322 165 F HN 0.374 nan 8.300 nan 0.000 0.461 166 S N 0.943 116.604 115.700 -0.065 0.000 2.600 166 S HA 0.824 5.294 4.470 -0.000 0.000 0.300 166 S C -1.055 173.537 174.600 -0.014 0.000 1.087 166 S CA -0.751 57.434 58.200 -0.025 0.000 0.965 166 S CB 1.572 64.743 63.200 -0.049 0.000 1.089 166 S HN 0.493 nan 8.310 nan 0.000 0.496 167 I N 2.468 123.061 120.570 0.037 0.000 2.297 167 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 167 I C 1.090 177.240 176.117 0.056 0.000 1.033 167 I CA -0.621 60.729 61.300 0.083 0.000 1.253 167 I CB 1.292 39.385 38.000 0.155 0.000 1.396 167 I HN 0.941 nan 8.210 nan 0.000 0.476 168 A N 6.417 129.273 122.820 0.059 0.000 1.984 168 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 168 A C 0.863 178.504 177.584 0.096 0.000 1.173 168 A CA 0.928 52.998 52.037 0.054 0.000 0.673 168 A CB 0.272 19.290 19.000 0.030 0.000 0.830 168 A HN 0.555 nan 8.150 nan 0.000 0.453 169 K N -0.840 119.629 120.400 0.116 0.000 2.527 169 K HA 0.497 4.817 4.320 -0.000 0.000 0.260 169 K C -1.357 175.324 176.600 0.135 0.000 0.937 169 K CA -0.479 55.894 56.287 0.143 0.000 0.826 169 K CB 2.467 35.048 32.500 0.136 0.000 1.359 169 K HN 0.310 nan 8.250 nan 0.000 0.434 170 R N 0.891 121.454 120.500 0.105 0.000 2.533 170 R HA 0.395 4.735 4.340 -0.000 0.000 0.288 170 R C -1.423 174.839 176.300 -0.064 0.000 1.039 170 R CA -0.235 55.880 56.100 0.024 0.000 0.909 170 R CB 1.749 32.045 30.300 -0.006 0.000 1.195 170 R HN 0.536 nan 8.270 nan 0.000 0.438 171 T N 5.862 120.402 114.554 -0.023 0.000 2.786 171 T HA 0.456 4.805 4.350 -0.000 0.000 0.283 171 T C -0.398 174.242 174.700 -0.101 0.000 0.992 171 T CA -0.446 61.633 62.100 -0.034 0.000 0.954 171 T CB 0.761 69.679 68.868 0.084 0.000 0.934 171 T HN 0.418 nan 8.240 nan 0.000 0.440 172 I N 4.084 124.537 120.570 -0.195 0.000 2.307 172 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 172 I C -0.246 175.806 176.117 -0.109 0.000 1.021 172 I CA -0.439 60.785 61.300 -0.126 0.000 1.224 172 I CB 0.833 38.689 38.000 -0.239 0.000 1.376 172 I HN 0.360 nan 8.210 nan 0.000 0.470 173 L N 7.012 128.224 121.223 -0.018 0.000 2.259 173 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 173 L C -0.468 176.446 176.870 0.075 0.000 1.051 173 L CA -0.582 54.267 54.840 0.015 0.000 0.824 173 L CB 0.875 42.927 42.059 -0.012 0.000 1.206 173 L HN 0.447 nan 8.230 nan 0.000 0.429 174 L N 3.389 124.661 121.223 0.082 0.000 2.312 174 L HA 0.276 4.616 4.340 -0.000 0.000 0.281 174 L C 0.244 177.153 176.870 0.065 0.000 1.070 174 L CA 0.078 54.960 54.840 0.070 0.000 0.805 174 L CB 1.056 43.131 42.059 0.027 0.000 1.174 174 L HN 0.397 nan 8.230 nan 0.000 0.434 175 D N 6.024 126.437 120.400 0.022 0.000 2.600 175 D HA 0.425 5.064 4.640 -0.000 0.000 0.226 175 D C -0.345 175.962 176.300 0.012 0.000 1.119 175 D CA 0.329 54.331 54.000 0.003 0.000 1.051 175 D CB 0.260 41.039 40.800 -0.035 0.000 1.106 175 D HN 0.579 nan 8.370 nan 0.000 0.491 176 A N 0.215 123.047 122.820 0.020 0.000 2.608 176 A HA 0.528 4.848 4.320 -0.000 0.000 0.292 176 A C 0.538 178.130 177.584 0.013 0.000 1.066 176 A CA -0.488 51.558 52.037 0.015 0.000 0.676 176 A CB 1.216 20.238 19.000 0.037 0.000 1.277 176 A HN 0.204 nan 8.150 nan 0.000 0.413 177 S N -0.244 115.459 115.700 0.006 0.000 2.860 177 S HA 0.249 4.719 4.470 -0.000 0.000 0.181 177 S C 0.689 175.321 174.600 0.052 0.000 0.763 177 S CA 0.940 59.150 58.200 0.017 0.000 0.829 177 S CB -0.652 62.540 63.200 -0.013 0.000 0.793 177 S HN 0.905 nan 8.310 nan 0.000 0.614 178 T N 4.441 119.011 114.554 0.027 0.000 2.888 178 T HA 0.381 4.731 4.350 -0.000 0.000 0.301 178 T C -0.509 174.200 174.700 0.015 0.000 1.001 178 T CA -0.224 61.893 62.100 0.028 0.000 1.147 178 T CB 0.017 68.890 68.868 0.009 0.000 0.931 178 T HN 0.112 nan 8.240 nan 0.000 0.541 179 L N 4.324 125.555 121.223 0.014 0.000 2.360 179 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 179 L C 1.361 178.229 176.870 -0.003 0.000 1.121 179 L CA 0.097 54.939 54.840 0.003 0.000 0.845 179 L CB 0.210 42.255 42.059 -0.024 0.000 1.143 179 L HN 0.672 nan 8.230 nan 0.000 0.452 180 L N 0.814 122.014 121.223 -0.039 0.000 2.554 180 L HA 0.075 4.415 4.340 -0.000 0.000 0.226 180 L C 1.129 177.957 176.870 -0.070 0.000 1.137 180 L CA 0.289 55.085 54.840 -0.073 0.000 0.863 180 L CB -0.137 41.849 42.059 -0.123 0.000 0.985 180 L HN 0.618 nan 8.230 nan 0.000 0.451 181 S N 0.634 116.320 115.700 -0.025 0.000 2.616 181 S HA 0.114 4.584 4.470 -0.000 0.000 0.277 181 S C 1.359 175.985 174.600 0.043 0.000 1.234 181 S CA -0.736 57.483 58.200 0.030 0.000 1.028 181 S CB 0.935 64.273 63.200 0.230 0.000 0.988 181 S HN 0.378 nan 8.310 nan 0.000 0.522 182 N N 2.451 121.170 118.700 0.030 0.000 2.309 182 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 182 N C 0.069 175.597 175.510 0.029 0.000 1.018 182 N CA 0.890 53.953 53.050 0.022 0.000 0.876 182 N CB -0.666 37.828 38.487 0.012 0.000 0.972 182 N HN 0.706 nan 8.380 nan 0.000 0.434 183 N N -0.767 117.963 118.700 0.050 0.000 2.934 183 N HA 0.288 5.028 4.740 -0.000 0.000 0.253 183 N C -1.545 173.999 175.510 0.057 0.000 1.466 183 N CA -0.853 52.216 53.050 0.032 0.000 0.858 183 N CB 0.718 39.210 38.487 0.009 0.000 1.459 183 N HN -0.019 nan 8.380 nan 0.000 0.532 184 L N 1.128 122.355 121.223 0.007 0.000 2.719 184 L HA 0.362 4.702 4.340 -0.000 0.000 0.236 184 L C 0.787 177.664 176.870 0.012 0.000 1.221 184 L CA -0.389 54.474 54.840 0.038 0.000 1.048 184 L CB 0.517 42.624 42.059 0.079 0.000 1.364 184 L HN 0.810 nan 8.230 nan 0.000 0.447 185 S N -0.169 115.484 115.700 -0.078 0.000 2.593 185 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 185 S C 0.732 175.124 174.600 -0.347 0.000 0.966 185 S CA -0.436 57.660 58.200 -0.174 0.000 0.914 185 S CB 0.056 63.191 63.200 -0.108 0.000 0.776 185 S HN 0.479 nan 8.310 nan 0.000 0.523 186 M N -0.003 119.373 119.600 -0.373 0.000 2.654 186 M HA 0.655 5.135 4.480 -0.000 0.000 0.310 186 M C -1.323 174.528 176.300 -0.748 0.000 1.211 186 M CA -1.250 53.732 55.300 -0.530 0.000 0.947 186 M CB -0.311 32.006 32.600 -0.470 0.000 1.647 186 M HN -0.008 nan 8.290 nan 0.000 0.481 187 F N 0.784 120.505 119.950 -0.382 0.000 2.422 187 F HA 0.672 5.199 4.527 -0.000 0.000 0.333 187 F C -0.526 175.044 175.800 -0.384 0.000 1.095 187 F CA -0.284 57.487 58.000 -0.381 0.000 1.038 187 F CB 1.210 39.766 39.000 -0.740 0.000 1.156 187 F HN 0.415 nan 8.300 nan 0.000 0.483 188 F N 0.000 119.996 119.950 0.076 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 188 F CA 0.000 57.937 58.000 -0.104 0.000 1.383 188 F CB 0.000 38.817 39.000 -0.305 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574