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_J 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 0.000 177.366 177.300 0.110 0.000 1.155 6 P CA 0.000 63.208 63.100 0.180 0.000 0.800 6 P CB 0.000 31.798 31.700 0.163 0.000 0.726 7 H N 2.611 121.650 119.070 -0.052 0.000 2.476 7 H HA 0.113 4.669 4.556 -0.000 0.000 0.292 7 H C 0.181 175.074 175.328 -0.726 0.000 1.019 7 H CA 0.703 56.499 56.048 -0.420 0.000 1.330 7 H CB 0.371 29.780 29.762 -0.588 0.000 1.451 7 H HN 0.453 nan 8.280 nan 0.000 0.535 8 F N -0.254 119.542 119.950 -0.257 0.000 2.057 8 F HA -0.204 4.323 4.527 -0.000 0.000 0.427 8 F C -2.385 173.064 175.800 -0.585 0.000 1.188 8 F CA -0.566 57.310 58.000 -0.207 0.000 1.377 8 F CB -2.145 36.804 39.000 -0.086 0.000 2.196 8 F HN -0.062 nan 8.300 nan 0.000 0.728 9 F N 4.534 124.634 119.950 0.249 0.000 2.382 9 F HA 0.555 5.082 4.527 0.000 0.000 0.361 9 F C 0.601 176.535 175.800 0.223 0.000 1.109 9 F CA -0.735 57.343 58.000 0.131 0.000 1.031 9 F CB 1.629 40.592 39.000 -0.063 0.000 1.234 9 F HN 0.476 nan 8.300 nan 0.000 0.445 10 K N 0.783 121.377 120.400 0.325 0.000 2.179 10 K HA 0.411 4.731 4.320 -0.000 0.000 0.238 10 K C 0.097 176.833 176.600 0.226 0.000 1.033 10 K CA -0.899 55.522 56.287 0.224 0.000 0.926 10 K CB 0.482 33.065 32.500 0.138 0.000 1.151 10 K HN 0.389 nan 8.250 nan 0.000 0.492 11 T N 1.852 116.507 114.554 0.167 0.000 2.891 11 T HA -0.112 4.238 4.350 -0.000 0.000 0.296 11 T C 0.006 174.818 174.700 0.187 0.000 1.025 11 T CA 0.203 62.421 62.100 0.197 0.000 1.149 11 T CB -0.234 68.718 68.868 0.140 0.000 1.007 11 T HN 0.277 nan 8.240 nan 0.000 0.528 12 F N 3.026 123.077 119.950 0.168 0.000 2.623 12 F HA 0.011 4.538 4.527 0.000 0.000 0.383 12 F C 1.037 176.853 175.800 0.026 0.000 1.077 12 F CA -0.373 57.724 58.000 0.161 0.000 1.268 12 F CB 0.183 39.330 39.000 0.246 0.000 1.053 12 F HN 0.580 nan 8.300 nan 0.000 0.571 13 E N 7.491 127.257 120.200 -0.723 0.000 1.972 13 E HA -0.003 4.347 4.350 -0.000 0.000 0.292 13 E C -0.913 175.291 176.600 -0.661 0.000 1.193 13 E CA -0.357 55.627 56.400 -0.693 0.000 1.228 13 E CB -0.264 29.140 29.700 -0.493 0.000 1.167 13 E HN 0.527 nan 8.360 nan 0.000 0.479 14 W N 2.968 124.167 121.300 -0.168 0.000 2.193 14 W HA 0.216 4.876 4.660 -0.000 0.000 0.338 14 W C -2.220 174.311 176.519 0.020 0.000 1.310 14 W CA -2.408 54.982 57.345 0.075 0.000 1.243 14 W CB -0.378 29.216 29.460 0.224 0.000 1.165 14 W HN 0.124 nan 8.180 nan 0.000 0.566 15 P HA 0.100 nan 4.420 nan 0.000 0.275 15 P C 0.400 177.894 177.300 0.323 0.000 1.228 15 P CA -0.185 63.039 63.100 0.208 0.000 0.786 15 P CB 1.620 33.424 31.700 0.172 0.000 0.927 16 S N 1.102 116.931 115.700 0.215 0.000 2.351 16 S HA -0.154 4.316 4.470 -0.000 0.000 0.220 16 S C 1.008 175.710 174.600 0.170 0.000 1.035 16 S CA 1.218 59.548 58.200 0.217 0.000 1.031 16 S CB -0.423 62.855 63.200 0.131 0.000 0.928 16 S HN 0.546 nan 8.310 nan 0.000 0.433 17 K N 2.361 122.837 120.400 0.127 0.000 2.315 17 K HA 0.396 4.716 4.320 -0.000 0.000 0.291 17 K C -0.184 176.482 176.600 0.110 0.000 1.074 17 K CA -0.394 55.952 56.287 0.099 0.000 0.936 17 K CB 0.176 32.723 32.500 0.078 0.000 1.049 17 K HN 0.260 nan 8.250 nan 0.000 0.471 18 A N 3.494 126.371 122.820 0.095 0.000 2.466 18 A HA 0.361 4.681 4.320 -0.000 0.000 0.238 18 A C 0.114 177.743 177.584 0.074 0.000 1.074 18 A CA 0.010 52.100 52.037 0.089 0.000 0.774 18 A CB 0.247 19.276 19.000 0.050 0.000 1.015 18 A HN 0.910 nan 8.150 nan 0.000 0.498 19 A N 1.189 124.052 122.820 0.072 0.000 2.531 19 A HA 0.473 4.793 4.320 -0.000 0.000 0.236 19 A C 1.103 178.699 177.584 0.021 0.000 1.062 19 A CA 0.308 52.371 52.037 0.043 0.000 0.760 19 A CB -0.579 18.426 19.000 0.009 0.000 0.995 19 A HN 1.969 nan 8.150 nan 0.000 0.501 20 G N 0.241 109.051 108.800 0.017 0.000 2.630 20 G HA2 0.287 4.247 3.960 -0.000 0.000 0.236 20 G HA3 0.287 4.247 3.960 -0.000 0.000 0.236 20 G C 0.891 175.789 174.900 -0.003 0.000 1.248 20 G CA -0.193 44.915 45.100 0.012 0.000 0.844 20 G HN 0.757 nan 8.290 nan 0.000 0.588 21 L N 0.568 121.793 121.223 0.003 0.000 2.079 21 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 21 L C 2.846 179.713 176.870 -0.005 0.000 1.081 21 L CA 1.530 56.371 54.840 0.001 0.000 0.752 21 L CB -0.349 41.715 42.059 0.008 0.000 0.896 21 L HN 0.554 nan 8.230 nan 0.000 0.433 22 E N 0.064 120.263 120.200 -0.003 0.000 2.031 22 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 22 E C 1.969 178.557 176.600 -0.021 0.000 0.994 22 E CA 1.133 57.531 56.400 -0.003 0.000 0.800 22 E CB -0.374 29.329 29.700 0.005 0.000 0.752 22 E HN 0.233 nan 8.360 nan 0.000 0.447 23 L N 0.812 122.006 121.223 -0.048 0.000 2.046 23 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 23 L C 2.291 179.068 176.870 -0.155 0.000 1.077 23 L CA 1.780 56.547 54.840 -0.122 0.000 0.747 23 L CB -0.589 41.356 42.059 -0.190 0.000 0.896 23 L HN 0.066 nan 8.230 nan 0.000 0.432 24 Q N 0.274 120.012 119.800 -0.104 0.000 2.045 24 Q HA -0.301 4.039 4.340 -0.000 0.000 0.206 24 Q C 2.207 178.157 176.000 -0.083 0.000 0.991 24 Q CA 2.549 58.300 55.803 -0.086 0.000 0.851 24 Q CB -0.726 27.989 28.738 -0.038 0.000 0.911 24 Q HN 0.714 nan 8.270 nan 0.000 0.418 25 N N -0.388 118.284 118.700 -0.047 0.000 2.120 25 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 25 N C 1.539 177.021 175.510 -0.046 0.000 1.024 25 N CA 1.569 54.601 53.050 -0.029 0.000 0.852 25 N CB -0.066 38.424 38.487 0.005 0.000 1.003 25 N HN 0.422 nan 8.380 nan 0.000 0.424 26 E N 0.346 120.530 120.200 -0.026 0.000 2.058 26 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 26 E C 2.140 178.725 176.600 -0.026 0.000 0.997 26 E CA 1.192 57.620 56.400 0.048 0.000 0.801 26 E CB -0.009 29.771 29.700 0.133 0.000 0.746 26 E HN 0.461 nan 8.360 nan 0.000 0.450 27 I N 0.758 121.178 120.570 -0.251 0.000 2.406 27 I HA -0.201 3.969 4.170 -0.000 0.000 0.249 27 I C 2.213 178.129 176.117 -0.336 0.000 1.122 27 I CA 0.860 61.870 61.300 -0.483 0.000 1.431 27 I CB -0.108 37.539 38.000 -0.589 0.000 1.087 27 I HN 0.092 nan 8.210 nan 0.000 0.424 28 E N 0.446 120.487 120.200 -0.266 0.000 2.038 28 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 28 E C 2.231 178.308 176.600 -0.873 0.000 1.000 28 E CA 1.174 57.298 56.400 -0.459 0.000 0.803 28 E CB -0.045 29.463 29.700 -0.320 0.000 0.750 28 E HN 0.425 nan 8.360 nan 0.000 0.448 29 Q N -0.064 119.468 119.800 -0.447 0.000 2.096 29 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 29 Q C 2.086 178.032 176.000 -0.089 0.000 0.982 29 Q CA 1.109 56.784 55.803 -0.215 0.000 0.850 29 Q CB -0.506 28.238 28.738 0.009 0.000 0.901 29 Q HN 0.315 nan 8.270 nan 0.000 0.422 30 F N 0.782 120.612 119.950 -0.200 0.000 2.065 30 F HA -0.320 4.207 4.527 0.000 0.000 0.298 30 F C 1.978 177.707 175.800 -0.117 0.000 1.112 30 F CA 1.561 59.468 58.000 -0.154 0.000 1.212 30 F CB -0.531 38.303 39.000 -0.276 0.000 0.975 30 F HN 0.001 nan 8.300 nan 0.000 0.476 31 Y N -0.447 119.780 120.300 -0.122 0.000 2.207 31 Y HA -0.260 4.290 4.550 -0.000 0.000 0.287 31 Y C 2.416 178.316 175.900 0.000 0.000 1.156 31 Y CA 1.527 59.554 58.100 -0.122 0.000 1.182 31 Y CB -1.433 37.031 38.460 0.007 0.000 0.979 31 Y HN 0.161 nan 8.280 nan 0.000 0.521 32 Y N -0.264 120.100 120.300 0.108 0.000 2.181 32 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 32 Y C 2.417 178.312 175.900 -0.009 0.000 1.146 32 Y CA 0.829 58.961 58.100 0.053 0.000 1.164 32 Y CB -1.130 37.366 38.460 0.060 0.000 0.982 32 Y HN 0.077 nan 8.280 nan 0.000 0.515 33 R N 0.078 120.629 120.500 0.086 0.000 2.066 33 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 33 R C 2.263 178.518 176.300 -0.075 0.000 1.131 33 R CA 1.382 57.478 56.100 -0.006 0.000 0.955 33 R CB -0.400 29.874 30.300 -0.044 0.000 0.851 33 R HN 0.421 nan 8.270 nan 0.000 0.432 34 E N 1.008 121.083 120.200 -0.208 0.000 2.058 34 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 34 E C 1.971 178.512 176.600 -0.099 0.000 0.997 34 E CA 1.347 57.661 56.400 -0.143 0.000 0.801 34 E CB -0.071 29.496 29.700 -0.223 0.000 0.746 34 E HN 0.353 nan 8.360 nan 0.000 0.450 35 A N 1.070 123.850 122.820 -0.068 0.000 1.908 35 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 35 A C 2.185 179.719 177.584 -0.083 0.000 1.181 35 A CA 1.584 53.562 52.037 -0.098 0.000 0.627 35 A CB -0.547 18.500 19.000 0.078 0.000 0.818 35 A HN 0.299 nan 8.150 nan 0.000 0.445 36 Q N -0.450 119.346 119.800 -0.007 0.000 2.124 36 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 36 Q C 2.201 178.222 176.000 0.036 0.000 0.977 36 Q CA 1.236 57.069 55.803 0.051 0.000 0.850 36 Q CB -0.395 28.403 28.738 0.100 0.000 0.901 36 Q HN 0.749 nan 8.270 nan 0.000 0.429 37 L N -0.090 121.115 121.223 -0.029 0.000 2.056 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 37 L C 2.436 179.181 176.870 -0.209 0.000 1.078 37 L CA 0.832 55.637 54.840 -0.058 0.000 0.749 37 L CB -0.421 41.644 42.059 0.010 0.000 0.901 37 L HN 0.188 nan 8.230 nan 0.000 0.433 38 L N -0.609 120.420 121.223 -0.324 0.000 2.056 38 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 38 L C 2.064 178.741 176.870 -0.322 0.000 1.078 38 L CA 1.013 55.561 54.840 -0.486 0.000 0.749 38 L CB -0.466 41.147 42.059 -0.743 0.000 0.901 38 L HN 0.269 nan 8.230 nan 0.000 0.433 39 D N -1.318 118.945 120.400 -0.229 0.000 2.312 39 D HA -0.123 4.517 4.640 -0.000 0.000 0.211 39 D C 1.487 177.539 176.300 -0.413 0.000 0.964 39 D CA 1.050 54.904 54.000 -0.243 0.000 0.877 39 D CB 0.034 40.691 40.800 -0.237 0.000 0.924 39 D HN 0.401 nan 8.370 nan 0.000 0.515 40 H N -0.180 118.806 119.070 -0.140 0.000 2.592 40 H HA 0.286 4.842 4.556 -0.000 0.000 0.279 40 H C 0.301 175.500 175.328 -0.214 0.000 1.089 40 H CA -0.028 55.941 56.048 -0.132 0.000 1.150 40 H CB 0.612 30.317 29.762 -0.096 0.000 1.575 40 H HN 0.027 nan 8.280 nan 0.000 0.547 41 R N -0.341 119.962 120.500 -0.327 0.000 3.776 41 R HA -0.151 4.189 4.340 -0.000 0.000 0.312 41 R C 0.381 176.303 176.300 -0.630 0.000 1.181 41 R CA 0.582 56.262 56.100 -0.701 0.000 0.836 41 R CB -2.039 28.111 30.300 -0.250 0.000 1.324 41 R HN 0.265 nan 8.270 nan 0.000 0.501 42 A N 0.430 123.017 122.820 -0.389 0.000 3.048 42 A HA 0.230 4.550 4.320 -0.000 0.000 0.264 42 A C 0.824 178.326 177.584 -0.137 0.000 1.796 42 A CA -0.168 51.759 52.037 -0.182 0.000 1.445 42 A CB -0.556 18.402 19.000 -0.071 0.000 1.074 42 A HN 0.436 nan 8.150 nan 0.000 0.621 43 Y N 0.054 120.370 120.300 0.027 0.000 2.200 43 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 43 Y C 2.355 178.318 175.900 0.105 0.000 1.137 43 Y CA 1.766 59.887 58.100 0.035 0.000 1.163 43 Y CB -0.065 38.375 38.460 -0.034 0.000 0.988 43 Y HN 0.555 nan 8.280 nan 0.000 0.518 44 E N 0.317 120.638 120.200 0.202 0.000 2.070 44 E HA -0.238 4.112 4.350 -0.000 0.000 0.197 44 E C 2.321 179.010 176.600 0.147 0.000 1.004 44 E CA 1.494 57.985 56.400 0.152 0.000 0.805 44 E CB -0.383 29.367 29.700 0.084 0.000 0.744 44 E HN 0.422 nan 8.360 nan 0.000 0.451 45 A N -0.628 122.256 122.820 0.107 0.000 2.015 45 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 45 A C 1.941 179.579 177.584 0.090 0.000 1.163 45 A CA 1.211 53.292 52.037 0.073 0.000 0.646 45 A CB -0.854 18.173 19.000 0.046 0.000 0.806 45 A HN 0.531 nan 8.150 nan 0.000 0.448 46 W N -0.452 120.819 121.300 -0.048 0.000 2.408 46 W HA -0.120 4.540 4.660 0.000 0.000 0.311 46 W C 1.753 178.242 176.519 -0.050 0.000 1.190 46 W CA 1.650 58.947 57.345 -0.079 0.000 1.321 46 W CB -0.627 28.748 29.460 -0.143 0.000 1.143 46 W HN 0.335 nan 8.180 nan 0.000 0.501 47 F N 1.731 121.620 119.950 -0.102 0.000 2.192 47 F HA -0.209 4.318 4.527 0.000 0.000 0.301 47 F C 2.057 177.686 175.800 -0.285 0.000 1.079 47 F CA 2.196 60.000 58.000 -0.326 0.000 1.303 47 F CB -0.881 38.006 39.000 -0.189 0.000 1.024 47 F HN -0.060 nan 8.300 nan 0.000 0.494 48 A N -0.108 122.560 122.820 -0.253 0.000 2.209 48 A HA 0.009 4.329 4.320 -0.000 0.000 0.212 48 A C 2.101 179.535 177.584 -0.250 0.000 1.158 48 A CA 1.054 52.942 52.037 -0.249 0.000 0.742 48 A CB -0.997 17.959 19.000 -0.074 0.000 0.790 48 A HN 0.512 nan 8.150 nan 0.000 0.472 49 L N -0.838 120.190 121.223 -0.325 0.000 2.270 49 L HA 0.107 4.447 4.340 -0.000 0.000 0.210 49 L C 0.249 176.966 176.870 -0.255 0.000 1.104 49 L CA 0.042 54.742 54.840 -0.233 0.000 0.804 49 L CB -0.368 41.553 42.059 -0.230 0.000 0.937 49 L HN 0.247 nan 8.230 nan 0.000 0.450 50 L N 1.111 122.080 121.223 -0.424 0.000 2.369 50 L HA 0.104 4.444 4.340 -0.000 0.000 0.279 50 L C -0.008 176.785 176.870 -0.129 0.000 1.108 50 L CA -0.367 54.289 54.840 -0.308 0.000 0.852 50 L CB 0.109 41.890 42.059 -0.462 0.000 1.169 50 L HN 0.027 nan 8.230 nan 0.000 0.452 51 D N 3.006 123.371 120.400 -0.058 0.000 2.362 51 D HA 0.005 4.645 4.640 -0.000 0.000 0.238 51 D C 1.072 177.339 176.300 -0.056 0.000 1.212 51 D CA -0.207 53.757 54.000 -0.060 0.000 0.902 51 D CB 0.907 41.682 40.800 -0.042 0.000 1.180 51 D HN 0.334 nan 8.370 nan 0.000 0.445 52 K N 0.773 121.052 120.400 -0.201 0.000 2.209 52 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 52 K C 0.784 177.326 176.600 -0.097 0.000 1.048 52 K CA 0.967 57.058 56.287 -0.327 0.000 0.940 52 K CB -0.212 32.123 32.500 -0.276 0.000 0.729 52 K HN 0.481 nan 8.250 nan 0.000 0.451 53 D N 0.441 120.823 120.400 -0.029 0.000 2.395 53 D HA 0.008 4.648 4.640 -0.000 0.000 0.226 53 D C 0.424 176.775 176.300 0.084 0.000 1.146 53 D CA -0.590 53.422 54.000 0.020 0.000 0.830 53 D CB -0.714 40.085 40.800 -0.002 0.000 0.958 53 D HN -0.002 nan 8.370 nan 0.000 0.501 54 I N 1.561 122.208 120.570 0.127 0.000 2.683 54 I HA 0.018 4.188 4.170 -0.000 0.000 0.286 54 I C -0.354 175.924 176.117 0.268 0.000 1.175 54 I CA 0.190 61.598 61.300 0.179 0.000 1.429 54 I CB 0.177 38.277 38.000 0.166 0.000 1.371 54 I HN 0.123 nan 8.210 nan 0.000 0.569 55 H N 7.526 126.688 119.070 0.153 0.000 2.638 55 H HA 0.224 4.780 4.556 -0.000 0.000 0.317 55 H C -1.838 173.653 175.328 0.271 0.000 1.006 55 H CA -0.863 55.292 56.048 0.178 0.000 1.222 55 H CB 0.775 30.593 29.762 0.093 0.000 1.419 55 H HN 0.697 nan 8.280 nan 0.000 0.489 56 Y N 7.000 127.302 120.300 0.004 0.000 2.402 56 Y HA 0.254 4.804 4.550 -0.000 0.000 0.332 56 Y C -1.852 174.070 175.900 0.036 0.000 0.960 56 Y CA -0.912 57.211 58.100 0.038 0.000 1.228 56 Y CB 0.368 38.902 38.460 0.124 0.000 1.120 56 Y HN 0.507 nan 8.280 nan 0.000 0.491 57 F N 7.728 127.453 119.950 -0.375 0.000 2.518 57 F HA 0.584 5.111 4.527 -0.000 0.000 0.323 57 F C -1.345 174.360 175.800 -0.157 0.000 1.129 57 F CA -1.500 56.344 58.000 -0.260 0.000 0.920 57 F CB 1.577 40.337 39.000 -0.400 0.000 1.160 57 F HN 0.480 nan 8.300 nan 0.000 0.440 58 M N 9.858 129.170 119.600 -0.479 0.000 1.980 58 M HA 0.369 4.849 4.480 -0.000 0.000 0.282 58 M C -2.724 173.228 176.300 -0.580 0.000 0.878 58 M CA -2.049 52.977 55.300 -0.457 0.000 0.900 58 M CB 1.323 33.907 32.600 -0.027 0.000 1.577 58 M HN 0.265 nan 8.290 nan 0.000 0.396 59 P HA 0.108 nan 4.420 nan 0.000 0.272 59 P C -0.758 176.468 177.300 -0.123 0.000 1.230 59 P CA -0.153 62.666 63.100 -0.468 0.000 0.788 59 P CB 0.695 32.267 31.700 -0.214 0.000 0.949 60 L N 1.367 122.515 121.223 -0.125 0.000 2.452 60 L HA 0.330 4.670 4.340 -0.000 0.000 0.267 60 L C 1.256 178.159 176.870 0.056 0.000 1.188 60 L CA 0.007 54.775 54.840 -0.121 0.000 0.821 60 L CB -0.032 41.930 42.059 -0.161 0.000 1.102 60 L HN 0.423 nan 8.230 nan 0.000 0.470 61 R N 0.568 121.086 120.500 0.031 0.000 2.621 61 R HA 0.534 4.874 4.340 -0.000 0.000 0.292 61 R C -0.908 175.344 176.300 -0.081 0.000 0.969 61 R CA -0.400 55.634 56.100 -0.110 0.000 0.887 61 R CB 2.044 32.252 30.300 -0.152 0.000 1.180 61 R HN 0.827 nan 8.270 nan 0.000 0.450 62 T N -0.233 114.250 114.554 -0.117 0.000 2.930 62 T HA 0.431 4.781 4.350 -0.000 0.000 0.290 62 T C -0.501 174.157 174.700 -0.070 0.000 1.052 62 T CA -1.096 60.967 62.100 -0.062 0.000 1.017 62 T CB 1.411 70.261 68.868 -0.031 0.000 1.137 62 T HN 0.448 nan 8.240 nan 0.000 0.511 63 N N 2.517 121.193 118.700 -0.041 0.000 2.406 63 N HA 0.288 5.028 4.740 -0.000 0.000 0.251 63 N C -0.409 175.086 175.510 -0.025 0.000 1.069 63 N CA -0.511 52.519 53.050 -0.034 0.000 0.947 63 N CB 0.762 39.235 38.487 -0.023 0.000 1.111 63 N HN 0.392 nan 8.380 nan 0.000 0.497 64 R N 1.422 121.907 120.500 -0.026 0.000 2.778 64 R HA 0.469 4.809 4.340 -0.000 0.000 0.277 64 R C 0.500 176.792 176.300 -0.012 0.000 0.977 64 R CA -0.878 55.214 56.100 -0.014 0.000 0.950 64 R CB 1.181 31.475 30.300 -0.009 0.000 1.165 64 R HN 0.354 nan 8.270 nan 0.000 0.474 65 M N 1.874 121.469 119.600 -0.007 0.000 2.250 65 M HA 0.068 4.548 4.480 -0.000 0.000 0.325 65 M C 1.919 178.215 176.300 -0.008 0.000 1.084 65 M CA 0.159 55.455 55.300 -0.007 0.000 1.161 65 M CB -0.118 32.479 32.600 -0.005 0.000 1.481 65 M HN 0.581 nan 8.290 nan 0.000 0.449 66 I N 1.413 121.978 120.570 -0.009 0.000 2.236 66 I HA -0.335 3.835 4.170 -0.000 0.000 0.249 66 I C 2.221 178.329 176.117 -0.015 0.000 1.102 66 I CA 1.356 62.649 61.300 -0.011 0.000 1.365 66 I CB -0.300 37.694 38.000 -0.011 0.000 1.051 66 I HN 0.602 nan 8.210 nan 0.000 0.420 67 R N 0.750 121.243 120.500 -0.012 0.000 2.237 67 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 67 R C 0.841 177.135 176.300 -0.010 0.000 1.080 67 R CA 0.854 56.947 56.100 -0.013 0.000 0.995 67 R CB -0.478 29.816 30.300 -0.010 0.000 0.875 67 R HN 0.517 nan 8.270 nan 0.000 0.462 68 E N -0.646 119.551 120.200 -0.005 0.000 2.736 68 E HA 0.144 4.494 4.350 -0.000 0.000 0.208 68 E C 1.087 177.692 176.600 0.008 0.000 0.996 68 E CA -0.204 56.198 56.400 0.003 0.000 1.104 68 E CB 0.829 30.534 29.700 0.008 0.000 1.111 68 E HN 0.255 nan 8.360 nan 0.000 0.455 69 G N 1.903 110.701 108.800 -0.003 0.000 2.470 69 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 69 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 69 G C 1.437 176.356 174.900 0.031 0.000 1.121 69 G CA 0.497 45.599 45.100 0.003 0.000 0.766 69 G HN 0.295 nan 8.290 nan 0.000 0.553 70 E N 0.802 121.017 120.200 0.026 0.000 2.418 70 E HA -0.040 4.310 4.350 -0.000 0.000 0.197 70 E C 1.783 178.480 176.600 0.161 0.000 1.026 70 E CA 0.359 56.813 56.400 0.091 0.000 0.862 70 E CB -0.365 29.368 29.700 0.055 0.000 0.799 70 E HN 0.486 nan 8.360 nan 0.000 0.518 71 L N 0.811 122.097 121.223 0.105 0.000 2.628 71 L HA 0.201 4.541 4.340 -0.000 0.000 0.229 71 L C 2.290 179.211 176.870 0.085 0.000 1.137 71 L CA -0.026 54.876 54.840 0.104 0.000 0.909 71 L CB -0.101 41.998 42.059 0.067 0.000 1.137 71 L HN 0.080 nan 8.230 nan 0.000 0.470 72 E N 0.936 121.176 120.200 0.066 0.000 2.038 72 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 72 E C -0.103 176.426 176.600 -0.120 0.000 1.000 72 E CA 1.330 57.688 56.400 -0.072 0.000 0.803 72 E CB 0.102 29.703 29.700 -0.164 0.000 0.750 72 E HN 0.328 nan 8.360 nan 0.000 0.448 73 Y N 0.932 121.343 120.300 0.185 0.000 2.310 73 Y HA 0.149 4.699 4.550 -0.000 0.000 0.326 73 Y C 0.520 176.536 175.900 0.194 0.000 1.151 73 Y CA -0.654 57.575 58.100 0.215 0.000 1.195 73 Y CB 1.489 40.183 38.460 0.389 0.000 1.210 73 Y HN 0.001 nan 8.280 nan 0.000 0.483 74 S N 1.044 116.938 115.700 0.323 0.000 2.585 74 S HA 0.614 5.084 4.470 -0.000 0.000 0.273 74 S C 0.459 175.268 174.600 0.349 0.000 1.339 74 S CA -0.279 58.072 58.200 0.253 0.000 1.028 74 S CB 1.100 64.398 63.200 0.164 0.000 0.906 74 S HN 0.888 nan 8.310 nan 0.000 0.528 75 G N 0.359 109.317 108.800 0.265 0.000 2.890 75 G HA2 0.360 4.320 3.960 -0.000 0.000 0.189 75 G HA3 0.360 4.320 3.960 -0.000 0.000 0.189 75 G C -0.018 174.992 174.900 0.184 0.000 1.342 75 G CA -0.458 44.784 45.100 0.238 0.000 1.026 75 G HN 0.640 nan 8.290 nan 0.000 0.579 76 D N -0.159 120.277 120.400 0.060 0.000 2.144 76 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 76 D C 2.284 178.591 176.300 0.012 0.000 0.978 76 D CA 0.987 54.970 54.000 -0.029 0.000 0.833 76 D CB 0.184 40.944 40.800 -0.067 0.000 0.961 76 D HN 0.323 nan 8.370 nan 0.000 0.470 77 Q N 0.632 120.455 119.800 0.038 0.000 2.319 77 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 77 Q C -0.319 175.717 176.000 0.061 0.000 0.896 77 Q CA 0.243 56.069 55.803 0.039 0.000 0.942 77 Q CB 0.631 29.386 28.738 0.028 0.000 1.083 77 Q HN 0.287 nan 8.270 nan 0.000 0.510 78 D N 0.629 121.084 120.400 0.092 0.000 2.332 78 D HA 0.345 4.985 4.640 -0.000 0.000 0.252 78 D C 0.543 176.909 176.300 0.110 0.000 1.050 78 D CA -0.629 53.428 54.000 0.096 0.000 0.970 78 D CB 1.412 42.279 40.800 0.112 0.000 1.141 78 D HN -0.071 nan 8.370 nan 0.000 0.485 79 L N 0.285 121.552 121.223 0.073 0.000 2.479 79 L HA 0.395 4.735 4.340 -0.000 0.000 0.270 79 L C 0.625 177.524 176.870 0.048 0.000 1.236 79 L CA 0.082 54.956 54.840 0.055 0.000 0.823 79 L CB 0.243 42.307 42.059 0.008 0.000 1.098 79 L HN 0.450 nan 8.230 nan 0.000 0.500 80 A N -0.472 122.358 122.820 0.017 0.000 2.564 80 A HA 0.457 4.777 4.320 -0.000 0.000 0.288 80 A C 0.245 177.698 177.584 -0.219 0.000 1.164 80 A CA -0.599 51.390 52.037 -0.080 0.000 0.712 80 A CB 0.900 19.990 19.000 0.151 0.000 1.303 80 A HN 0.779 nan 8.150 nan 0.000 0.418 81 H N -0.761 118.220 119.070 -0.149 0.000 2.372 81 H HA 0.196 4.752 4.556 -0.000 0.000 0.301 81 H C -0.590 174.377 175.328 -0.601 0.000 1.065 81 H CA 1.456 57.287 56.048 -0.362 0.000 1.364 81 H CB 0.054 29.579 29.762 -0.394 0.000 1.406 81 H HN 0.466 nan 8.280 nan 0.000 0.521 82 F N 0.231 120.257 119.950 0.127 0.000 2.569 82 F HA 0.305 4.832 4.527 -0.000 0.000 0.312 82 F C -0.616 175.334 175.800 0.250 0.000 1.109 82 F CA -1.057 57.058 58.000 0.191 0.000 0.919 82 F CB 2.573 41.729 39.000 0.261 0.000 1.211 82 F HN -0.204 nan 8.300 nan 0.000 0.446 83 D N 2.625 123.332 120.400 0.510 0.000 2.375 83 D HA 0.255 4.895 4.640 -0.000 0.000 0.241 83 D C -1.294 175.265 176.300 0.431 0.000 1.361 83 D CA -0.237 54.079 54.000 0.527 0.000 0.995 83 D CB 1.047 42.147 40.800 0.500 0.000 1.312 83 D HN 0.412 nan 8.370 nan 0.000 0.576 84 E N 1.413 121.875 120.200 0.438 0.000 2.293 84 E HA 0.478 4.828 4.350 -0.000 0.000 0.270 84 E C -0.176 176.650 176.600 0.376 0.000 0.879 84 E CA -0.684 55.950 56.400 0.390 0.000 0.756 84 E CB 1.904 31.844 29.700 0.400 0.000 1.208 84 E HN 0.464 nan 8.360 nan 0.000 0.428 85 T N -2.106 112.624 114.554 0.292 0.000 2.949 85 T HA 0.241 4.591 4.350 -0.000 0.000 0.287 85 T C 1.095 175.953 174.700 0.264 0.000 1.034 85 T CA -0.636 61.622 62.100 0.264 0.000 1.018 85 T CB 1.521 70.511 68.868 0.204 0.000 1.135 85 T HN 0.502 nan 8.240 nan 0.000 0.532 86 H N 0.345 119.521 119.070 0.176 0.000 2.390 86 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 86 H C 1.904 177.409 175.328 0.296 0.000 1.106 86 H CA 2.492 58.669 56.048 0.215 0.000 1.297 86 H CB 0.125 29.957 29.762 0.115 0.000 1.375 86 H HN 0.942 nan 8.280 nan 0.000 0.509 87 E N -0.059 120.334 120.200 0.321 0.000 2.051 87 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 87 E C 2.130 178.840 176.600 0.183 0.000 0.991 87 E CA 2.151 58.681 56.400 0.216 0.000 0.799 87 E CB 0.015 29.796 29.700 0.134 0.000 0.748 87 E HN 0.606 nan 8.360 nan 0.000 0.449 88 T N -1.175 113.485 114.554 0.177 0.000 2.942 88 T HA -0.064 4.286 4.350 -0.000 0.000 0.265 88 T C 1.952 176.736 174.700 0.139 0.000 1.062 88 T CA 0.751 62.945 62.100 0.157 0.000 1.139 88 T CB -0.034 68.940 68.868 0.177 0.000 0.883 88 T HN 0.029 nan 8.240 nan 0.000 0.468 89 M N 0.243 119.928 119.600 0.142 0.000 2.175 89 M HA 0.079 4.559 4.480 -0.000 0.000 0.264 89 M C 2.114 178.299 176.300 -0.193 0.000 1.063 89 M CA 1.185 56.526 55.300 0.068 0.000 1.119 89 M CB -1.289 31.396 32.600 0.142 0.000 1.377 89 M HN 0.381 nan 8.290 nan 0.000 0.415 90 Y N 1.119 121.203 120.300 -0.361 0.000 2.053 90 Y HA -0.240 4.310 4.550 -0.000 0.000 0.277 90 Y C 2.386 178.066 175.900 -0.367 0.000 1.159 90 Y CA 2.137 59.852 58.100 -0.641 0.000 1.125 90 Y CB -0.710 37.637 38.460 -0.188 0.000 0.969 90 Y HN 0.283 nan 8.280 nan 0.000 0.492 91 G N -0.291 108.579 108.800 0.117 0.000 2.469 91 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 91 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 91 G C 1.697 176.581 174.900 -0.027 0.000 1.136 91 G CA 1.140 46.285 45.100 0.074 0.000 0.759 91 G HN 0.380 nan 8.290 nan 0.000 0.562 92 R N -0.407 120.076 120.500 -0.029 0.000 2.073 92 R HA 0.075 4.415 4.340 -0.000 0.000 0.229 92 R C 2.517 178.783 176.300 -0.056 0.000 1.120 92 R CA 0.794 56.899 56.100 0.007 0.000 0.967 92 R CB -0.244 30.137 30.300 0.135 0.000 0.862 92 R HN 0.270 nan 8.270 nan 0.000 0.436 93 I N 0.619 121.065 120.570 -0.206 0.000 2.286 93 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 93 I C 2.262 178.203 176.117 -0.293 0.000 1.115 93 I CA 1.386 62.498 61.300 -0.314 0.000 1.392 93 I CB -0.752 36.904 38.000 -0.573 0.000 1.065 93 I HN 0.142 nan 8.210 nan 0.000 0.418 94 R N 0.984 121.307 120.500 -0.294 0.000 2.120 94 R HA -0.191 4.149 4.340 -0.000 0.000 0.234 94 R C 2.314 178.525 176.300 -0.149 0.000 1.123 94 R CA 1.392 57.365 56.100 -0.211 0.000 0.975 94 R CB -0.055 30.155 30.300 -0.150 0.000 0.866 94 R HN 0.319 nan 8.270 nan 0.000 0.446 95 K N -0.302 120.017 120.400 -0.135 0.000 2.031 95 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 95 K C 1.831 178.334 176.600 -0.161 0.000 1.049 95 K CA 1.228 57.438 56.287 -0.128 0.000 0.939 95 K CB -0.182 32.262 32.500 -0.095 0.000 0.717 95 K HN 0.069 nan 8.250 nan 0.000 0.438 96 V N 1.766 121.561 119.914 -0.199 0.000 2.515 96 V HA -0.146 3.974 4.120 -0.000 0.000 0.250 96 V C 1.702 177.666 176.094 -0.218 0.000 1.058 96 V CA 2.329 64.467 62.300 -0.269 0.000 1.064 96 V CB -0.350 31.189 31.823 -0.473 0.000 0.675 96 V HN 0.753 nan 8.190 nan 0.000 0.461 97 T N -2.238 112.207 114.554 -0.181 0.000 3.278 97 T HA 0.202 4.552 4.350 -0.000 0.000 0.251 97 T C 0.618 175.270 174.700 -0.080 0.000 1.039 97 T CA 0.530 62.586 62.100 -0.073 0.000 0.935 97 T CB -0.106 68.742 68.868 -0.034 0.000 1.034 97 T HN 0.422 nan 8.240 nan 0.000 0.575 98 S N 0.272 115.903 115.700 -0.116 0.000 2.541 98 S HA 0.284 4.754 4.470 -0.000 0.000 0.283 98 S C 0.571 175.080 174.600 -0.151 0.000 1.196 98 S CA -0.715 57.407 58.200 -0.130 0.000 1.062 98 S CB 1.021 64.127 63.200 -0.156 0.000 1.009 98 S HN 0.215 nan 8.310 nan 0.000 0.502 99 D N 2.515 122.827 120.400 -0.146 0.000 2.347 99 D HA -0.027 4.613 4.640 -0.000 0.000 0.215 99 D C 1.630 177.744 176.300 -0.310 0.000 0.976 99 D CA 0.966 54.873 54.000 -0.155 0.000 0.884 99 D CB 0.045 40.789 40.800 -0.092 0.000 0.915 99 D HN 0.498 nan 8.370 nan 0.000 0.526 100 V N -2.534 117.126 119.914 -0.424 0.000 3.621 100 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 100 V C 1.233 176.680 176.094 -1.078 0.000 1.346 100 V CA -0.113 61.692 62.300 -0.824 0.000 1.104 100 V CB 0.071 31.571 31.823 -0.539 0.000 0.913 100 V HN -0.035 nan 8.190 nan 0.000 0.432 101 G N 0.359 108.797 108.800 -0.603 0.000 2.605 101 G HA2 0.208 4.168 3.960 -0.000 0.000 0.301 101 G HA3 0.208 4.168 3.960 -0.000 0.000 0.301 101 G C 0.270 174.990 174.900 -0.300 0.000 0.881 101 G CA -0.437 44.408 45.100 -0.425 0.000 1.553 101 G HN 0.643 nan 8.290 nan 0.000 0.483 102 W N 2.044 123.338 121.300 -0.010 0.000 2.424 102 W HA -0.025 4.635 4.660 0.000 0.000 0.264 102 W C 2.256 178.769 176.519 -0.010 0.000 1.229 102 W CA 0.419 57.760 57.345 -0.007 0.000 1.208 102 W CB 0.113 29.570 29.460 -0.005 0.000 1.127 102 W HN 0.582 nan 8.180 nan 0.000 0.588 103 A N 0.123 123.024 122.820 0.136 0.000 1.970 103 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 103 A C 1.639 179.245 177.584 0.036 0.000 1.170 103 A CA 1.025 53.108 52.037 0.076 0.000 0.645 103 A CB -0.139 18.882 19.000 0.036 0.000 0.816 103 A HN 0.120 nan 8.150 nan 0.000 0.447 104 E N -0.096 120.106 120.200 0.004 0.000 2.685 104 E HA 0.138 4.488 4.350 -0.000 0.000 0.208 104 E C -1.082 175.527 176.600 0.015 0.000 0.996 104 E CA -0.112 56.288 56.400 -0.001 0.000 1.054 104 E CB 0.060 29.733 29.700 -0.044 0.000 1.075 104 E HN 0.411 nan 8.360 nan 0.000 0.460 105 N N 1.551 120.277 118.700 0.043 0.000 2.607 105 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 105 N C -2.879 172.707 175.510 0.127 0.000 1.142 105 N CA -1.577 51.509 53.050 0.061 0.000 0.810 105 N CB 1.283 39.774 38.487 0.006 0.000 1.306 105 N HN -0.207 nan 8.380 nan 0.000 0.536 106 P HA 0.226 nan 4.420 nan 0.000 0.269 106 P C -2.530 174.805 177.300 0.058 0.000 1.209 106 P CA -0.680 62.460 63.100 0.067 0.000 0.776 106 P CB 0.122 31.857 31.700 0.059 0.000 0.876 107 P HA 0.066 nan 4.420 nan 0.000 0.272 107 P C -0.354 176.976 177.300 0.049 0.000 1.240 107 P CA -0.029 63.107 63.100 0.059 0.000 0.791 107 P CB 0.580 32.328 31.700 0.081 0.000 0.978 108 S N 0.622 116.349 115.700 0.045 0.000 2.655 108 S HA 0.356 4.826 4.470 -0.000 0.000 0.265 108 S C 0.343 174.962 174.600 0.032 0.000 1.240 108 S CA -0.621 57.599 58.200 0.033 0.000 0.986 108 S CB 0.253 63.465 63.200 0.019 0.000 0.985 108 S HN 0.313 nan 8.310 nan 0.000 0.562 109 R N 1.538 122.056 120.500 0.031 0.000 2.310 109 R HA 0.353 4.693 4.340 -0.000 0.000 0.316 109 R C -0.373 175.954 176.300 0.044 0.000 1.004 109 R CA -0.352 55.766 56.100 0.030 0.000 0.900 109 R CB 1.132 31.459 30.300 0.045 0.000 1.152 109 R HN 0.733 nan 8.270 nan 0.000 0.513 110 T N -0.602 113.956 114.554 0.007 0.000 2.944 110 T HA 0.603 4.953 4.350 -0.000 0.000 0.284 110 T C -0.125 174.573 174.700 -0.003 0.000 1.010 110 T CA -0.984 61.114 62.100 -0.002 0.000 1.025 110 T CB 1.987 70.818 68.868 -0.062 0.000 1.079 110 T HN 0.298 nan 8.240 nan 0.000 0.516 111 R N -0.089 120.407 120.500 -0.008 0.000 2.532 111 R HA 0.436 4.776 4.340 -0.000 0.000 0.297 111 R C -1.788 174.453 176.300 -0.098 0.000 0.984 111 R CA -0.605 55.482 56.100 -0.021 0.000 0.884 111 R CB 0.749 31.038 30.300 -0.018 0.000 1.182 111 R HN 0.895 nan 8.270 nan 0.000 0.442 112 H N 3.715 122.775 119.070 -0.017 0.000 2.628 112 H HA 0.319 4.875 4.556 -0.000 0.000 0.250 112 H C -0.770 174.589 175.328 0.052 0.000 1.442 112 H CA -0.509 55.544 56.048 0.009 0.000 1.282 112 H CB 0.612 30.340 29.762 -0.056 0.000 1.487 112 H HN 0.239 nan 8.280 nan 0.000 0.544 113 L N 3.906 125.216 121.223 0.145 0.000 2.315 113 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 113 L C -0.756 176.216 176.870 0.171 0.000 1.089 113 L CA -0.137 54.771 54.840 0.113 0.000 0.833 113 L CB 0.306 42.403 42.059 0.064 0.000 1.170 113 L HN 0.279 nan 8.230 nan 0.000 0.442 114 V N 4.915 124.933 119.914 0.174 0.000 2.495 114 V HA 0.769 4.889 4.120 -0.000 0.000 0.298 114 V C -0.015 176.207 176.094 0.213 0.000 1.031 114 V CA -0.244 62.185 62.300 0.214 0.000 0.871 114 V CB 1.450 33.441 31.823 0.280 0.000 0.988 114 V HN 0.880 nan 8.190 nan 0.000 0.432 115 S N 2.920 118.707 115.700 0.145 0.000 2.790 115 S HA 0.512 4.982 4.470 -0.000 0.000 0.292 115 S C -0.588 174.053 174.600 0.069 0.000 1.197 115 S CA -0.401 57.873 58.200 0.122 0.000 0.851 115 S CB 1.180 64.428 63.200 0.079 0.000 1.217 115 S HN 0.908 nan 8.310 nan 0.000 0.526 116 N N -0.144 118.584 118.700 0.048 0.000 2.740 116 N HA -0.127 4.613 4.740 -0.000 0.000 0.248 116 N C -0.835 174.676 175.510 0.002 0.000 1.062 116 N CA 0.864 53.923 53.050 0.015 0.000 0.704 116 N CB -1.665 36.823 38.487 0.002 0.000 0.968 116 N HN 0.348 nan 8.380 nan 0.000 0.547 117 V N 0.999 120.928 119.914 0.024 0.000 2.427 117 V HA 0.316 4.436 4.120 -0.000 0.000 0.268 117 V C 0.890 176.985 176.094 0.001 0.000 1.046 117 V CA -0.108 62.206 62.300 0.023 0.000 0.970 117 V CB 0.731 32.599 31.823 0.075 0.000 1.001 117 V HN 0.192 nan 8.190 nan 0.000 0.476 118 I N 5.680 126.229 120.570 -0.034 0.000 2.410 118 I HA 0.408 4.578 4.170 -0.000 0.000 0.286 118 I C -0.460 175.689 176.117 0.053 0.000 1.009 118 I CA -0.647 60.666 61.300 0.022 0.000 1.111 118 I CB 1.985 40.032 38.000 0.079 0.000 1.262 118 I HN 0.274 nan 8.210 nan 0.000 0.443 119 V N 6.544 126.521 119.914 0.105 0.000 2.427 119 V HA 0.417 4.537 4.120 -0.000 0.000 0.286 119 V C -0.014 176.227 176.094 0.246 0.000 1.034 119 V CA -0.622 61.743 62.300 0.109 0.000 0.893 119 V CB 1.617 33.416 31.823 -0.041 0.000 0.982 119 V HN 0.629 nan 8.190 nan 0.000 0.452 120 K N 3.474 124.073 120.400 0.331 0.000 2.471 120 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 120 K C -0.374 176.432 176.600 0.343 0.000 0.938 120 K CA -0.604 55.881 56.287 0.331 0.000 0.796 120 K CB 1.867 34.581 32.500 0.355 0.000 1.161 120 K HN 0.779 nan 8.250 nan 0.000 0.425 121 E N 1.430 121.820 120.200 0.318 0.000 2.418 121 E HA -0.002 4.348 4.350 -0.000 0.000 0.261 121 E C 0.228 176.893 176.600 0.108 0.000 1.070 121 E CA 0.299 56.862 56.400 0.271 0.000 0.931 121 E CB 0.875 30.701 29.700 0.209 0.000 0.954 121 E HN 0.672 nan 8.360 nan 0.000 0.439 122 T N -1.579 112.969 114.554 -0.010 0.000 2.889 122 T HA 0.516 4.866 4.350 -0.000 0.000 0.278 122 T C 1.010 175.680 174.700 -0.049 0.000 0.995 122 T CA -0.296 61.788 62.100 -0.027 0.000 0.966 122 T CB 1.266 70.105 68.868 -0.047 0.000 1.237 122 T HN 0.389 nan 8.240 nan 0.000 0.591 123 A N 0.198 122.993 122.820 -0.042 0.000 2.015 123 A HA 0.192 4.512 4.320 -0.000 0.000 0.219 123 A C 1.393 178.940 177.584 -0.062 0.000 1.163 123 A CA 0.709 52.722 52.037 -0.041 0.000 0.646 123 A CB -1.148 17.834 19.000 -0.031 0.000 0.806 123 A HN 0.822 nan 8.150 nan 0.000 0.448 124 T N 2.994 117.496 114.554 -0.087 0.000 2.737 124 T HA 0.410 4.760 4.350 -0.000 0.000 0.296 124 T C -2.671 171.925 174.700 -0.173 0.000 0.922 124 T CA -0.895 61.139 62.100 -0.110 0.000 1.079 124 T CB 0.924 69.728 68.868 -0.107 0.000 0.892 124 T HN 0.110 nan 8.240 nan 0.000 0.514 125 P HA 0.190 nan 4.420 nan 0.000 0.268 125 P C 0.304 177.473 177.300 -0.219 0.000 1.204 125 P CA 0.224 63.228 63.100 -0.161 0.000 0.768 125 P CB 0.333 31.986 31.700 -0.079 0.000 0.842 126 D N -0.801 119.394 120.400 -0.342 0.000 2.911 126 D HA -0.110 4.530 4.640 -0.000 0.000 0.199 126 D C -0.472 175.526 176.300 -0.503 0.000 1.041 126 D CA 1.379 55.191 54.000 -0.314 0.000 1.013 126 D CB -1.668 39.076 40.800 -0.093 0.000 1.093 126 D HN 0.347 nan 8.370 nan 0.000 0.431 127 T N 0.591 114.720 114.554 -0.710 0.000 2.792 127 T HA 0.636 4.986 4.350 -0.000 0.000 0.280 127 T C -0.224 174.066 174.700 -0.683 0.000 0.990 127 T CA -0.383 61.422 62.100 -0.493 0.000 0.960 127 T CB 0.925 69.663 68.868 -0.218 0.000 0.939 127 T HN -0.091 nan 8.240 nan 0.000 0.439 128 F N 1.027 120.994 119.950 0.029 0.000 2.551 128 F HA 0.454 4.981 4.527 -0.000 0.000 0.316 128 F C 0.638 176.466 175.800 0.046 0.000 1.089 128 F CA -1.209 56.809 58.000 0.029 0.000 0.915 128 F CB 1.587 40.580 39.000 -0.012 0.000 1.186 128 F HN 0.387 nan 8.300 nan 0.000 0.456 129 E N 1.841 122.215 120.200 0.290 0.000 2.200 129 E HA 0.553 4.903 4.350 -0.000 0.000 0.283 129 E C -1.170 175.623 176.600 0.322 0.000 1.015 129 E CA -0.549 56.032 56.400 0.301 0.000 0.819 129 E CB 1.911 31.824 29.700 0.355 0.000 1.081 129 E HN 0.292 nan 8.360 nan 0.000 0.397 130 V N 3.229 123.262 119.914 0.198 0.000 2.656 130 V HA 0.319 4.439 4.120 -0.000 0.000 0.307 130 V C -0.595 175.413 176.094 -0.144 0.000 1.051 130 V CA -1.012 61.322 62.300 0.057 0.000 0.893 130 V CB 1.972 33.861 31.823 0.110 0.000 0.999 130 V HN 0.593 nan 8.190 nan 0.000 0.426 131 N N 2.500 120.928 118.700 -0.452 0.000 2.399 131 N HA 0.695 5.435 4.740 -0.000 0.000 0.280 131 N C -0.744 174.609 175.510 -0.261 0.000 1.008 131 N CA -0.165 52.548 53.050 -0.561 0.000 0.894 131 N CB 1.935 39.593 38.487 -1.382 0.000 1.273 131 N HN 0.887 nan 8.380 nan 0.000 0.486 132 S N 1.772 117.377 115.700 -0.160 0.000 2.627 132 S HA 0.910 5.380 4.470 -0.000 0.000 0.283 132 S C -0.941 173.639 174.600 -0.033 0.000 1.127 132 S CA -0.981 57.156 58.200 -0.105 0.000 0.863 132 S CB 1.420 64.496 63.200 -0.205 0.000 1.121 132 S HN 0.668 nan 8.310 nan 0.000 0.479 133 A N 1.098 123.919 122.820 0.001 0.000 2.320 133 A HA 0.911 5.231 4.320 -0.000 0.000 0.334 133 A C -0.660 176.981 177.584 0.096 0.000 1.147 133 A CA -0.921 51.120 52.037 0.006 0.000 0.820 133 A CB 0.429 19.403 19.000 -0.043 0.000 1.218 133 A HN 1.460 nan 8.150 nan 0.000 0.482 134 F N -0.504 119.459 119.950 0.021 0.000 2.613 134 F HA 0.857 5.384 4.527 -0.000 0.000 0.314 134 F C -1.122 174.723 175.800 0.074 0.000 1.075 134 F CA -1.383 56.648 58.000 0.052 0.000 0.945 134 F CB 1.321 40.372 39.000 0.086 0.000 1.310 134 F HN 0.351 nan 8.300 nan 0.000 0.467 135 I N 3.105 123.805 120.570 0.217 0.000 2.436 135 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 135 I C -1.267 175.059 176.117 0.348 0.000 1.010 135 I CA -0.773 60.644 61.300 0.196 0.000 1.098 135 I CB 2.082 40.138 38.000 0.092 0.000 1.266 135 I HN 0.645 nan 8.210 nan 0.000 0.434 136 L N 7.377 128.861 121.223 0.435 0.000 2.277 136 L HA 0.388 4.728 4.340 -0.000 0.000 0.284 136 L C -1.164 175.827 176.870 0.202 0.000 1.028 136 L CA -0.646 54.284 54.840 0.150 0.000 0.835 136 L CB 0.736 42.778 42.059 -0.029 0.000 1.215 136 L HN 0.529 nan 8.230 nan 0.000 0.425 137 Y N 5.831 126.121 120.300 -0.016 0.000 2.365 137 Y HA 0.349 4.899 4.550 -0.000 0.000 0.340 137 Y C -0.229 175.657 175.900 -0.024 0.000 1.016 137 Y CA -0.239 57.856 58.100 -0.009 0.000 1.196 137 Y CB 0.443 38.884 38.460 -0.032 0.000 1.167 137 Y HN 0.495 nan 8.280 nan 0.000 0.509 138 R N 6.510 126.869 120.500 -0.235 0.000 2.494 138 R HA 0.280 4.620 4.340 -0.000 0.000 0.305 138 R C -1.603 174.560 176.300 -0.228 0.000 0.959 138 R CA -0.492 55.542 56.100 -0.110 0.000 0.864 138 R CB 1.244 31.568 30.300 0.039 0.000 1.159 138 R HN 0.913 nan 8.270 nan 0.000 0.446 139 N N 3.766 122.439 118.700 -0.045 0.000 2.399 139 N HA 0.262 5.002 4.740 -0.000 0.000 0.284 139 N C -1.410 174.105 175.510 0.009 0.000 1.025 139 N CA -0.434 52.608 53.050 -0.014 0.000 0.885 139 N CB 1.933 40.505 38.487 0.141 0.000 1.339 139 N HN 0.548 nan 8.380 nan 0.000 0.487 140 R N 4.668 125.164 120.500 -0.006 0.000 2.670 140 R HA 0.495 4.835 4.340 -0.000 0.000 0.289 140 R C 0.766 177.072 176.300 0.011 0.000 0.965 140 R CA -0.295 55.809 56.100 0.007 0.000 0.899 140 R CB 1.040 31.342 30.300 0.003 0.000 1.173 140 R HN 0.684 nan 8.270 nan 0.000 0.456 141 L N 0.732 121.966 121.223 0.020 0.000 6.328 141 L HA -0.483 3.857 4.340 -0.000 0.000 0.053 141 L C 1.386 178.266 176.870 0.016 0.000 2.032 141 L CA 1.618 56.470 54.840 0.020 0.000 1.701 141 L CB -0.979 41.090 42.059 0.017 0.000 2.706 141 L HN 0.812 nan 8.230 nan 0.000 1.012 142 E N -0.263 119.944 120.200 0.011 0.000 1.999 142 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 142 E C 1.254 177.858 176.600 0.008 0.000 0.995 142 E CA 1.466 57.871 56.400 0.009 0.000 0.825 142 E CB 0.043 29.746 29.700 0.004 0.000 0.777 142 E HN 0.329 nan 8.360 nan 0.000 0.459 143 R N 0.414 120.914 120.500 0.001 0.000 2.659 143 R HA 0.183 4.523 4.340 -0.000 0.000 0.418 143 R C -0.431 175.859 176.300 -0.017 0.000 1.076 143 R CA -0.071 56.028 56.100 -0.003 0.000 1.093 143 R CB 0.911 31.207 30.300 -0.005 0.000 1.400 143 R HN 0.180 nan 8.270 nan 0.000 0.583 144 Q N 1.351 121.138 119.800 -0.021 0.000 2.278 144 Q HA 0.374 4.714 4.340 -0.000 0.000 0.257 144 Q C -1.218 174.733 176.000 -0.080 0.000 0.928 144 Q CA -0.307 55.469 55.803 -0.045 0.000 0.932 144 Q CB 1.634 30.352 28.738 -0.033 0.000 1.221 144 Q HN -0.062 nan 8.270 nan 0.000 0.434 145 V N 4.721 124.557 119.914 -0.131 0.000 2.525 145 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 145 V C -1.129 174.789 176.094 -0.294 0.000 1.034 145 V CA -0.859 61.288 62.300 -0.254 0.000 0.863 145 V CB 1.994 33.660 31.823 -0.262 0.000 0.999 145 V HN 0.814 nan 8.190 nan 0.000 0.423 146 D N 5.501 125.689 120.400 -0.353 0.000 2.391 146 D HA 0.569 5.209 4.640 -0.000 0.000 0.245 146 D C -0.623 175.326 176.300 -0.585 0.000 1.069 146 D CA -0.166 53.567 54.000 -0.445 0.000 0.831 146 D CB 2.977 43.563 40.800 -0.356 0.000 1.204 146 D HN 0.342 nan 8.370 nan 0.000 0.503 147 I N 2.067 122.271 120.570 -0.610 0.000 2.362 147 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 147 I C -0.618 175.224 176.117 -0.458 0.000 0.994 147 I CA -0.728 60.330 61.300 -0.404 0.000 1.158 147 I CB 0.726 38.599 38.000 -0.211 0.000 1.315 147 I HN 0.084 nan 8.210 nan 0.000 0.451 148 F N 4.663 124.646 119.950 0.055 0.000 2.480 148 F HA 0.788 5.315 4.527 -0.000 0.000 0.329 148 F C 0.415 176.276 175.800 0.102 0.000 1.091 148 F CA -0.619 57.476 58.000 0.158 0.000 0.972 148 F CB 1.818 41.064 39.000 0.410 0.000 1.150 148 F HN 0.420 nan 8.300 nan 0.000 0.467 149 A N 1.469 124.355 122.820 0.109 0.000 2.454 149 A HA 0.990 5.310 4.320 -0.000 0.000 0.302 149 A C -0.315 176.992 177.584 -0.462 0.000 1.079 149 A CA -0.146 51.740 52.037 -0.252 0.000 0.731 149 A CB 1.680 20.586 19.000 -0.157 0.000 1.299 149 A HN 1.187 nan 8.150 nan 0.000 0.413 150 G N -0.003 108.216 108.800 -0.969 0.000 2.325 150 G HA2 0.531 4.491 3.960 -0.000 0.000 0.295 150 G HA3 0.531 4.491 3.960 -0.000 0.000 0.295 150 G C -1.446 173.127 174.900 -0.545 0.000 1.274 150 G CA -0.013 44.722 45.100 -0.609 0.000 0.857 150 G HN 1.224 nan 8.290 nan 0.000 0.499 151 E N -0.698 119.447 120.200 -0.091 0.000 2.312 151 E HA 0.769 5.119 4.350 -0.000 0.000 0.267 151 E C -0.792 175.919 176.600 0.186 0.000 0.894 151 E CA -1.049 55.386 56.400 0.058 0.000 0.773 151 E CB 2.426 32.124 29.700 -0.003 0.000 1.241 151 E HN 0.496 nan 8.360 nan 0.000 0.432 152 R N 1.071 121.661 120.500 0.150 0.000 2.668 152 R HA 0.522 4.862 4.340 -0.000 0.000 0.279 152 R C -0.362 175.936 176.300 -0.004 0.000 0.976 152 R CA -0.968 55.162 56.100 0.050 0.000 0.978 152 R CB 1.764 32.073 30.300 0.014 0.000 1.133 152 R HN 0.447 nan 8.270 nan 0.000 0.484 153 R N 1.663 122.171 120.500 0.013 0.000 2.422 153 R HA 0.289 4.629 4.340 -0.000 0.000 0.307 153 R C -1.271 175.098 176.300 0.114 0.000 1.004 153 R CA -0.755 55.386 56.100 0.067 0.000 0.882 153 R CB 1.488 31.873 30.300 0.142 0.000 1.164 153 R HN 0.505 nan 8.270 nan 0.000 0.489 154 D N 1.507 121.991 120.400 0.141 0.000 2.269 154 D HA 0.352 4.992 4.640 -0.000 0.000 0.244 154 D C -0.528 175.866 176.300 0.156 0.000 0.992 154 D CA -0.601 53.500 54.000 0.168 0.000 0.894 154 D CB 2.697 43.647 40.800 0.250 0.000 1.248 154 D HN 0.036 nan 8.370 nan 0.000 0.468 155 V N 2.403 122.395 119.914 0.131 0.000 2.357 155 V HA 0.384 4.504 4.120 -0.000 0.000 0.284 155 V C -0.184 175.950 176.094 0.067 0.000 1.018 155 V CA -0.620 61.743 62.300 0.105 0.000 0.841 155 V CB 1.004 32.883 31.823 0.092 0.000 0.991 155 V HN 0.293 nan 8.190 nan 0.000 0.437 156 L N 5.815 127.068 121.223 0.051 0.000 2.346 156 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 156 L C 0.055 176.992 176.870 0.113 0.000 1.006 156 L CA -0.683 54.156 54.840 -0.001 0.000 0.817 156 L CB 1.979 43.895 42.059 -0.239 0.000 1.272 156 L HN 0.503 nan 8.230 nan 0.000 0.421 157 R N 2.316 122.880 120.500 0.107 0.000 2.589 157 R HA 0.473 4.813 4.340 -0.000 0.000 0.293 157 R C -0.626 175.780 176.300 0.176 0.000 0.963 157 R CA -1.047 55.119 56.100 0.111 0.000 0.905 157 R CB 1.867 32.173 30.300 0.009 0.000 1.144 157 R HN 0.506 nan 8.270 nan 0.000 0.459 158 R N 1.297 121.861 120.500 0.107 0.000 2.480 158 R HA 0.107 4.447 4.340 -0.000 0.000 0.303 158 R C -0.412 175.779 176.300 -0.183 0.000 0.985 158 R CA 0.293 56.257 56.100 -0.226 0.000 1.051 158 R CB 0.502 30.688 30.300 -0.190 0.000 0.935 158 R HN 0.555 nan 8.270 nan 0.000 0.410 159 A N 2.527 125.206 122.820 -0.235 0.000 2.371 159 A HA 0.152 4.472 4.320 -0.000 0.000 0.311 159 A C -0.577 176.921 177.584 -0.142 0.000 1.068 159 A CA -0.801 51.154 52.037 -0.136 0.000 0.744 159 A CB 1.470 20.424 19.000 -0.078 0.000 1.239 159 A HN 0.580 nan 8.150 nan 0.000 0.435 160 D N 1.900 122.240 120.400 -0.101 0.000 2.597 160 D HA 0.200 4.840 4.640 -0.000 0.000 0.228 160 D C -0.084 176.182 176.300 -0.057 0.000 1.120 160 D CA 0.438 54.389 54.000 -0.082 0.000 1.083 160 D CB -0.514 40.247 40.800 -0.065 0.000 1.116 160 D HN 0.604 nan 8.370 nan 0.000 0.487 161 N N -0.467 118.201 118.700 -0.053 0.000 3.038 161 N HA 0.221 4.961 4.740 -0.000 0.000 0.307 161 N C 0.072 175.578 175.510 -0.005 0.000 1.441 161 N CA -0.822 52.217 53.050 -0.019 0.000 0.772 161 N CB 0.297 38.785 38.487 0.002 0.000 1.651 161 N HN -0.139 nan 8.380 nan 0.000 0.593 162 N N -0.717 117.992 118.700 0.014 0.000 2.362 162 N HA 0.144 4.884 4.740 -0.000 0.000 0.211 162 N C -0.071 175.473 175.510 0.056 0.000 1.170 162 N CA 0.280 53.343 53.050 0.023 0.000 0.828 162 N CB 0.129 38.625 38.487 0.015 0.000 1.034 162 N HN 0.362 nan 8.380 nan 0.000 0.475 163 L N -1.465 119.820 121.223 0.104 0.000 2.840 163 L HA 0.307 4.647 4.340 -0.000 0.000 0.249 163 L C 1.549 178.620 176.870 0.335 0.000 1.119 163 L CA 0.304 55.276 54.840 0.220 0.000 0.930 163 L CB 0.626 42.840 42.059 0.259 0.000 1.295 163 L HN 0.161 nan 8.230 nan 0.000 0.534 164 G N -0.727 108.137 108.800 0.107 0.000 2.234 164 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 164 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 164 G C 0.191 174.703 174.900 -0.646 0.000 0.997 164 G CA -0.044 44.932 45.100 -0.206 0.000 0.623 164 G HN 0.111 nan 8.290 nan 0.000 0.514 165 F N 0.725 120.614 119.950 -0.102 0.000 2.668 165 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 165 F C 0.409 176.087 175.800 -0.202 0.000 1.117 165 F CA -0.244 57.562 58.000 -0.323 0.000 0.951 165 F CB 1.934 40.410 39.000 -0.872 0.000 1.323 165 F HN 0.353 nan 8.300 nan 0.000 0.451 166 S N 0.609 116.311 115.700 0.004 0.000 2.704 166 S HA 0.871 5.341 4.470 -0.000 0.000 0.305 166 S C -0.927 173.661 174.600 -0.020 0.000 1.107 166 S CA -0.773 57.428 58.200 0.001 0.000 0.993 166 S CB 1.814 64.999 63.200 -0.026 0.000 1.110 166 S HN 0.473 nan 8.310 nan 0.000 0.534 167 I N 1.426 121.997 120.570 0.001 0.000 2.382 167 I HA 0.449 4.619 4.170 -0.000 0.000 0.285 167 I C 0.919 177.057 176.117 0.035 0.000 1.007 167 I CA -0.869 60.451 61.300 0.034 0.000 1.142 167 I CB 1.434 39.486 38.000 0.086 0.000 1.289 167 I HN 0.887 nan 8.210 nan 0.000 0.453 168 A N 6.101 128.949 122.820 0.047 0.000 1.903 168 A HA 0.182 4.502 4.320 -0.000 0.000 0.213 168 A C 0.848 178.492 177.584 0.100 0.000 1.185 168 A CA 1.059 53.130 52.037 0.056 0.000 0.628 168 A CB 0.189 19.212 19.000 0.038 0.000 0.830 168 A HN 0.656 nan 8.150 nan 0.000 0.446 169 K N -1.300 119.170 120.400 0.117 0.000 2.498 169 K HA 0.572 4.892 4.320 -0.000 0.000 0.254 169 K C -1.026 175.661 176.600 0.144 0.000 0.933 169 K CA -0.589 55.786 56.287 0.147 0.000 0.806 169 K CB 2.580 35.164 32.500 0.141 0.000 1.301 169 K HN 0.263 nan 8.250 nan 0.000 0.432 170 R N 1.467 122.041 120.500 0.122 0.000 2.515 170 R HA 0.340 4.680 4.340 -0.000 0.000 0.291 170 R C -1.571 174.693 176.300 -0.061 0.000 1.046 170 R CA -0.296 55.834 56.100 0.050 0.000 0.914 170 R CB 1.891 32.230 30.300 0.065 0.000 1.191 170 R HN 0.576 nan 8.270 nan 0.000 0.435 171 T N 5.929 120.464 114.554 -0.032 0.000 2.792 171 T HA 0.461 4.811 4.350 -0.000 0.000 0.280 171 T C -0.445 174.144 174.700 -0.184 0.000 0.990 171 T CA -0.458 61.593 62.100 -0.083 0.000 0.960 171 T CB 0.810 69.713 68.868 0.057 0.000 0.939 171 T HN 0.403 nan 8.240 nan 0.000 0.439 172 I N 3.700 124.099 120.570 -0.286 0.000 2.330 172 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 172 I C -0.122 175.842 176.117 -0.254 0.000 1.001 172 I CA -0.434 60.730 61.300 -0.226 0.000 1.193 172 I CB 0.988 38.807 38.000 -0.302 0.000 1.345 172 I HN 0.408 nan 8.210 nan 0.000 0.461 173 L N 6.847 127.957 121.223 -0.189 0.000 2.328 173 L HA 0.325 4.665 4.340 -0.000 0.000 0.280 173 L C -0.261 176.606 176.870 -0.004 0.000 1.111 173 L CA -0.596 54.147 54.840 -0.162 0.000 0.909 173 L CB 0.356 42.269 42.059 -0.244 0.000 1.277 173 L HN 0.457 nan 8.230 nan 0.000 0.433 174 L N 3.099 124.326 121.223 0.007 0.000 2.416 174 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 174 L C 0.466 177.363 176.870 0.046 0.000 1.161 174 L CA 0.408 55.268 54.840 0.034 0.000 0.845 174 L CB 0.566 42.612 42.059 -0.022 0.000 1.119 174 L HN 0.376 nan 8.230 nan 0.000 0.464 175 D N 5.878 126.288 120.400 0.017 0.000 2.713 175 D HA 0.435 5.075 4.640 -0.000 0.000 0.229 175 D C -0.386 175.920 176.300 0.009 0.000 1.136 175 D CA 0.305 54.307 54.000 0.004 0.000 1.010 175 D CB 0.266 41.048 40.800 -0.031 0.000 1.084 175 D HN 0.590 nan 8.370 nan 0.000 0.495 176 A N -0.007 122.824 122.820 0.019 0.000 2.594 176 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 176 A C 0.572 178.166 177.584 0.017 0.000 1.071 176 A CA -0.527 51.517 52.037 0.013 0.000 0.685 176 A CB 1.401 20.417 19.000 0.027 0.000 1.285 176 A HN 0.175 nan 8.150 nan 0.000 0.405 177 S N -0.218 115.489 115.700 0.011 0.000 3.036 177 S HA 0.243 4.713 4.470 -0.000 0.000 0.194 177 S C 0.608 175.237 174.600 0.049 0.000 0.797 177 S CA 0.768 58.982 58.200 0.024 0.000 0.822 177 S CB -0.467 62.730 63.200 -0.005 0.000 0.810 177 S HN 0.750 nan 8.310 nan 0.000 0.629 178 T N 4.278 118.847 114.554 0.024 0.000 2.779 178 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 178 T C -0.536 174.170 174.700 0.011 0.000 0.938 178 T CA -0.300 61.815 62.100 0.025 0.000 1.119 178 T CB 0.134 69.007 68.868 0.009 0.000 0.891 178 T HN 0.096 nan 8.240 nan 0.000 0.526 179 L N 4.850 126.082 121.223 0.015 0.000 2.462 179 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 179 L C 1.422 178.284 176.870 -0.014 0.000 1.166 179 L CA 0.257 55.094 54.840 -0.005 0.000 0.880 179 L CB 0.020 42.069 42.059 -0.017 0.000 1.142 179 L HN 0.691 nan 8.230 nan 0.000 0.473 180 L N 1.002 122.196 121.223 -0.049 0.000 2.313 180 L HA 0.029 4.369 4.340 -0.000 0.000 0.214 180 L C 1.278 178.102 176.870 -0.078 0.000 1.119 180 L CA 0.301 55.093 54.840 -0.079 0.000 0.809 180 L CB -0.266 41.716 42.059 -0.129 0.000 0.933 180 L HN 0.660 nan 8.230 nan 0.000 0.449 181 S N 1.087 116.756 115.700 -0.052 0.000 2.565 181 S HA 0.037 4.507 4.470 -0.000 0.000 0.274 181 S C 1.395 176.019 174.600 0.039 0.000 1.309 181 S CA -0.670 57.537 58.200 0.012 0.000 1.043 181 S CB 0.723 64.036 63.200 0.189 0.000 0.939 181 S HN 0.397 nan 8.310 nan 0.000 0.504 182 N N 2.877 121.594 118.700 0.028 0.000 2.381 182 N HA -0.101 4.639 4.740 -0.000 0.000 0.182 182 N C -0.003 175.528 175.510 0.035 0.000 1.025 182 N CA 0.842 53.906 53.050 0.024 0.000 0.888 182 N CB -0.686 37.810 38.487 0.014 0.000 0.965 182 N HN 0.753 nan 8.380 nan 0.000 0.438 183 N N -1.132 117.603 118.700 0.059 0.000 2.927 183 N HA 0.282 5.022 4.740 -0.000 0.000 0.248 183 N C -1.525 174.032 175.510 0.078 0.000 1.443 183 N CA -0.846 52.233 53.050 0.047 0.000 0.870 183 N CB 0.685 39.189 38.487 0.029 0.000 1.444 183 N HN -0.037 nan 8.380 nan 0.000 0.519 184 L N 0.844 122.089 121.223 0.038 0.000 2.935 184 L HA 0.350 4.690 4.340 -0.000 0.000 0.243 184 L C 0.540 177.441 176.870 0.052 0.000 1.313 184 L CA -0.384 54.500 54.840 0.074 0.000 0.969 184 L CB 0.389 42.508 42.059 0.100 0.000 1.320 184 L HN 0.781 nan 8.230 nan 0.000 0.511 185 S N -0.015 115.662 115.700 -0.040 0.000 2.942 185 S HA 0.209 4.679 4.470 -0.000 0.000 0.244 185 S C 0.415 174.852 174.600 -0.271 0.000 1.011 185 S CA -0.472 57.647 58.200 -0.135 0.000 1.102 185 S CB -0.276 62.876 63.200 -0.080 0.000 0.812 185 S HN 0.457 nan 8.310 nan 0.000 0.486 186 M N -0.834 118.554 119.600 -0.352 0.000 2.691 186 M HA 0.696 5.176 4.480 -0.000 0.000 0.293 186 M C -1.877 173.993 176.300 -0.718 0.000 1.259 186 M CA -1.305 53.701 55.300 -0.491 0.000 0.827 186 M CB 0.210 32.575 32.600 -0.393 0.000 1.753 186 M HN -0.008 nan 8.290 nan 0.000 0.465 187 F N 0.591 120.313 119.950 -0.380 0.000 2.470 187 F HA 0.750 5.277 4.527 -0.000 0.000 0.329 187 F C -0.575 174.965 175.800 -0.434 0.000 1.072 187 F CA -0.254 57.502 58.000 -0.406 0.000 0.989 187 F CB 1.529 40.059 39.000 -0.785 0.000 1.193 187 F HN 0.438 nan 8.300 nan 0.000 0.481 188 F N 0.000 120.007 119.950 0.094 0.000 2.286 188 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 188 F CA 0.000 57.949 58.000 -0.085 0.000 1.383 188 F CB 0.000 38.844 39.000 -0.260 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574