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 2xr8_1_V DATA FIRST_RESID 9 DATA SEQUENCE FKTFEWPSKA AGLELQNEIE QFYYREAQLL DHRAYEAWFA LLDKDIHYFM DATA SEQUENCE PLRTNRMIRE GELEYSGDQD LAHFDETHET MYGRIRKVTS DVGWAENPPS DATA SEQUENCE RTRHLVSNVI VKETATPDTF EVNSAFILYR NRLERQVDIF AGERRDVLRR DATA SEQUENCE ADNNLGFSIA KRTILLDAST LLSNNLSMFF 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.806 175.800 0.010 0.000 0.967 9 F CA 0.000 57.949 58.000 -0.084 0.000 1.383 9 F CB 0.000 38.775 39.000 -0.376 0.000 1.145 10 K N 1.337 121.874 120.400 0.227 0.000 6.222 10 K HA -0.128 4.191 4.320 -0.002 0.000 0.588 10 K C -0.672 176.033 176.600 0.175 0.000 2.571 10 K CA 0.649 57.025 56.287 0.149 0.000 2.013 10 K CB -0.654 31.884 32.500 0.063 0.000 2.494 10 K HN 0.107 nan 8.250 nan 0.000 0.241 11 T N 3.642 118.282 114.554 0.143 0.000 2.933 11 T HA 0.023 4.372 4.350 -0.002 0.000 0.306 11 T C 0.188 175.001 174.700 0.187 0.000 1.045 11 T CA 0.318 62.529 62.100 0.184 0.000 1.143 11 T CB -0.069 68.887 68.868 0.146 0.000 1.003 11 T HN 0.313 nan 8.240 nan 0.000 0.540 12 F N 2.804 122.846 119.950 0.153 0.000 2.578 12 F HA 0.092 4.618 4.527 -0.002 0.000 0.381 12 F C 0.954 176.801 175.800 0.079 0.000 1.069 12 F CA -0.554 57.536 58.000 0.151 0.000 1.231 12 F CB 0.174 39.301 39.000 0.213 0.000 1.086 12 F HN 0.561 nan 8.300 nan 0.000 0.564 13 E N 7.457 127.303 120.200 -0.590 0.000 1.775 13 E HA 0.012 4.360 4.350 -0.002 0.000 0.266 13 E C -1.005 175.278 176.600 -0.529 0.000 1.191 13 E CA -0.313 55.737 56.400 -0.584 0.000 1.048 13 E CB -0.067 29.355 29.700 -0.463 0.000 1.081 13 E HN 0.527 nan 8.360 nan 0.000 0.434 14 W N 4.160 125.401 121.300 -0.099 0.000 2.193 14 W HA 0.250 4.909 4.660 -0.002 0.000 0.338 14 W C -2.154 174.373 176.519 0.013 0.000 1.310 14 W CA -2.522 54.863 57.345 0.066 0.000 1.243 14 W CB -0.362 29.206 29.460 0.180 0.000 1.165 14 W HN 0.201 nan 8.180 nan 0.000 0.566 15 P HA -0.052 nan 4.420 nan 0.000 0.269 15 P C 0.664 178.099 177.300 0.225 0.000 1.215 15 P CA 0.032 63.224 63.100 0.153 0.000 0.780 15 P CB 1.664 33.458 31.700 0.156 0.000 0.898 16 S N 0.916 116.692 115.700 0.126 0.000 2.382 16 S HA -0.088 4.380 4.470 -0.002 0.000 0.228 16 S C 0.977 175.662 174.600 0.140 0.000 1.027 16 S CA 1.170 59.454 58.200 0.139 0.000 0.991 16 S CB -0.287 62.955 63.200 0.070 0.000 0.823 16 S HN 0.302 nan 8.310 nan 0.000 0.469 17 K N 2.157 122.625 120.400 0.113 0.000 2.263 17 K HA 0.513 4.831 4.320 -0.002 0.000 0.272 17 K C -0.473 176.194 176.600 0.111 0.000 1.033 17 K CA -0.331 56.015 56.287 0.097 0.000 0.884 17 K CB 1.087 33.631 32.500 0.073 0.000 1.107 17 K HN 0.269 nan 8.250 nan 0.000 0.460 18 A N 2.959 125.839 122.820 0.100 0.000 2.483 18 A HA 0.392 4.711 4.320 -0.002 0.000 0.238 18 A C 0.183 177.809 177.584 0.071 0.000 1.070 18 A CA 0.046 52.137 52.037 0.090 0.000 0.770 18 A CB 0.128 19.161 19.000 0.055 0.000 1.008 18 A HN 0.801 nan 8.150 nan 0.000 0.497 19 A N 1.996 124.857 122.820 0.068 0.000 2.531 19 A HA 0.486 4.805 4.320 -0.002 0.000 0.236 19 A C 1.087 178.682 177.584 0.020 0.000 1.062 19 A CA 0.299 52.360 52.037 0.041 0.000 0.760 19 A CB -0.443 18.561 19.000 0.008 0.000 0.995 19 A HN 1.908 nan 8.150 nan 0.000 0.501 20 G N 0.458 109.269 108.800 0.018 0.000 2.559 20 G HA2 0.299 4.258 3.960 -0.002 0.000 0.235 20 G HA3 0.299 4.258 3.960 -0.002 0.000 0.235 20 G C 0.937 175.837 174.900 -0.001 0.000 1.266 20 G CA -0.281 44.827 45.100 0.014 0.000 0.847 20 G HN 0.773 nan 8.290 nan 0.000 0.583 21 L N 0.470 121.696 121.223 0.004 0.000 2.043 21 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 21 L C 2.881 179.748 176.870 -0.004 0.000 1.075 21 L CA 1.829 56.670 54.840 0.002 0.000 0.752 21 L CB -0.372 41.692 42.059 0.008 0.000 0.891 21 L HN 0.691 nan 8.230 nan 0.000 0.432 22 E N -0.230 119.970 120.200 -0.001 0.000 2.072 22 E HA -0.245 4.103 4.350 -0.002 0.000 0.191 22 E C 2.118 178.708 176.600 -0.016 0.000 0.985 22 E CA 1.071 57.471 56.400 -0.000 0.000 0.801 22 E CB -0.176 29.530 29.700 0.009 0.000 0.750 22 E HN 0.275 nan 8.360 nan 0.000 0.452 23 L N 1.261 122.461 121.223 -0.039 0.000 2.056 23 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 23 L C 2.422 179.203 176.870 -0.148 0.000 1.078 23 L CA 1.746 56.523 54.840 -0.106 0.000 0.749 23 L CB -0.400 41.568 42.059 -0.151 0.000 0.901 23 L HN -0.007 nan 8.230 nan 0.000 0.433 24 Q N -0.079 119.661 119.800 -0.100 0.000 2.096 24 Q HA -0.264 4.075 4.340 -0.002 0.000 0.204 24 Q C 2.162 178.111 176.000 -0.085 0.000 0.982 24 Q CA 2.223 57.973 55.803 -0.089 0.000 0.850 24 Q CB -0.572 28.142 28.738 -0.041 0.000 0.901 24 Q HN 0.657 nan 8.270 nan 0.000 0.422 25 N N -0.315 118.352 118.700 -0.054 0.000 2.106 25 N HA -0.167 4.571 4.740 -0.002 0.000 0.188 25 N C 1.441 176.917 175.510 -0.056 0.000 1.029 25 N CA 1.450 54.477 53.050 -0.038 0.000 0.848 25 N CB 0.027 38.513 38.487 -0.001 0.000 1.007 25 N HN 0.413 nan 8.380 nan 0.000 0.423 26 E N 0.482 120.662 120.200 -0.034 0.000 2.058 26 E HA -0.158 4.191 4.350 -0.002 0.000 0.194 26 E C 2.138 178.707 176.600 -0.051 0.000 0.997 26 E CA 1.071 57.495 56.400 0.040 0.000 0.801 26 E CB -0.036 29.754 29.700 0.149 0.000 0.746 26 E HN 0.415 nan 8.360 nan 0.000 0.450 27 I N 0.933 121.337 120.570 -0.278 0.000 2.353 27 I HA -0.216 3.952 4.170 -0.002 0.000 0.248 27 I C 2.255 178.169 176.117 -0.339 0.000 1.119 27 I CA 0.974 61.971 61.300 -0.505 0.000 1.417 27 I CB -0.083 37.556 38.000 -0.601 0.000 1.078 27 I HN 0.100 nan 8.210 nan 0.000 0.421 28 E N 0.289 120.328 120.200 -0.268 0.000 2.051 28 E HA -0.250 4.098 4.350 -0.002 0.000 0.192 28 E C 2.205 178.333 176.600 -0.787 0.000 0.991 28 E CA 1.021 57.148 56.400 -0.455 0.000 0.799 28 E CB -0.009 29.458 29.700 -0.387 0.000 0.748 28 E HN 0.410 nan 8.360 nan 0.000 0.449 29 Q N -0.175 119.386 119.800 -0.397 0.000 2.170 29 Q HA -0.168 4.171 4.340 -0.002 0.000 0.203 29 Q C 2.016 177.989 176.000 -0.046 0.000 0.976 29 Q CA 0.923 56.627 55.803 -0.165 0.000 0.858 29 Q CB -0.347 28.401 28.738 0.016 0.000 0.907 29 Q HN 0.308 nan 8.270 nan 0.000 0.433 30 F N 0.448 120.282 119.950 -0.193 0.000 2.102 30 F HA -0.269 4.256 4.527 -0.002 0.000 0.298 30 F C 1.816 177.544 175.800 -0.120 0.000 1.105 30 F CA 1.314 59.220 58.000 -0.156 0.000 1.239 30 F CB -0.425 38.389 39.000 -0.311 0.000 0.991 30 F HN -0.030 nan 8.300 nan 0.000 0.474 31 Y N -0.555 119.590 120.300 -0.259 0.000 2.224 31 Y HA -0.223 4.326 4.550 -0.002 0.000 0.289 31 Y C 2.407 178.266 175.900 -0.068 0.000 1.146 31 Y CA 1.436 59.383 58.100 -0.254 0.000 1.182 31 Y CB -1.361 37.038 38.460 -0.101 0.000 0.983 31 Y HN 0.123 nan 8.280 nan 0.000 0.524 32 Y N -0.283 120.061 120.300 0.073 0.000 2.181 32 Y HA -0.171 4.377 4.550 -0.002 0.000 0.288 32 Y C 2.418 178.309 175.900 -0.014 0.000 1.146 32 Y CA 0.767 58.889 58.100 0.037 0.000 1.164 32 Y CB -1.042 37.448 38.460 0.049 0.000 0.982 32 Y HN 0.057 nan 8.280 nan 0.000 0.515 33 R N -0.012 120.546 120.500 0.096 0.000 2.092 33 R HA -0.134 4.205 4.340 -0.002 0.000 0.231 33 R C 2.245 178.513 176.300 -0.052 0.000 1.119 33 R CA 1.234 57.345 56.100 0.018 0.000 0.970 33 R CB -0.282 30.024 30.300 0.010 0.000 0.864 33 R HN 0.385 nan 8.270 nan 0.000 0.440 34 E N 0.820 120.912 120.200 -0.179 0.000 2.077 34 E HA -0.179 4.169 4.350 -0.002 0.000 0.193 34 E C 1.893 178.438 176.600 -0.092 0.000 0.989 34 E CA 1.182 57.495 56.400 -0.145 0.000 0.800 34 E CB 0.012 29.528 29.700 -0.306 0.000 0.746 34 E HN 0.346 nan 8.360 nan 0.000 0.452 35 A N 1.070 123.837 122.820 -0.088 0.000 1.902 35 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 35 A C 2.143 179.674 177.584 -0.089 0.000 1.181 35 A CA 1.212 53.158 52.037 -0.150 0.000 0.623 35 A CB -0.436 18.575 19.000 0.017 0.000 0.818 35 A HN 0.233 nan 8.150 nan 0.000 0.443 36 Q N -0.246 119.556 119.800 0.003 0.000 2.096 36 Q HA -0.129 4.210 4.340 -0.002 0.000 0.204 36 Q C 2.174 178.209 176.000 0.057 0.000 0.982 36 Q CA 1.436 57.285 55.803 0.077 0.000 0.850 36 Q CB -0.461 28.325 28.738 0.079 0.000 0.901 36 Q HN 0.750 nan 8.270 nan 0.000 0.422 37 L N -0.046 121.167 121.223 -0.018 0.000 2.083 37 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 37 L C 2.415 179.163 176.870 -0.203 0.000 1.083 37 L CA 0.879 55.687 54.840 -0.053 0.000 0.752 37 L CB -0.450 41.623 42.059 0.023 0.000 0.899 37 L HN 0.176 nan 8.230 nan 0.000 0.433 38 L N -0.784 120.257 121.223 -0.303 0.000 2.068 38 L HA -0.143 4.196 4.340 -0.002 0.000 0.204 38 L C 2.144 178.837 176.870 -0.296 0.000 1.076 38 L CA 0.848 55.412 54.840 -0.461 0.000 0.753 38 L CB -0.547 41.119 42.059 -0.656 0.000 0.910 38 L HN 0.214 nan 8.230 nan 0.000 0.439 39 D N -1.012 119.281 120.400 -0.178 0.000 2.263 39 D HA -0.155 4.484 4.640 -0.002 0.000 0.208 39 D C 1.535 177.620 176.300 -0.360 0.000 0.971 39 D CA 1.226 55.114 54.000 -0.185 0.000 0.867 39 D CB -0.089 40.618 40.800 -0.156 0.000 0.929 39 D HN 0.401 nan 8.370 nan 0.000 0.492 40 H N -0.303 118.682 119.070 -0.141 0.000 2.505 40 H HA 0.301 4.855 4.556 -0.002 0.000 0.286 40 H C 0.249 175.449 175.328 -0.213 0.000 1.072 40 H CA -0.089 55.880 56.048 -0.131 0.000 1.141 40 H CB 0.535 30.242 29.762 -0.092 0.000 1.550 40 H HN 0.011 nan 8.280 nan 0.000 0.547 41 R N -0.263 120.039 120.500 -0.330 0.000 3.875 41 R HA -0.167 4.172 4.340 -0.002 0.000 0.321 41 R C 0.426 176.361 176.300 -0.608 0.000 1.196 41 R CA 0.581 56.267 56.100 -0.690 0.000 0.868 41 R CB -1.932 28.236 30.300 -0.220 0.000 1.333 41 R HN 0.281 nan 8.270 nan 0.000 0.522 42 A N 0.417 123.011 122.820 -0.377 0.000 3.026 42 A HA 0.210 4.528 4.320 -0.002 0.000 0.272 42 A C 0.729 178.229 177.584 -0.140 0.000 1.782 42 A CA -0.140 51.794 52.037 -0.172 0.000 1.451 42 A CB -0.573 18.387 19.000 -0.065 0.000 1.081 42 A HN 0.443 nan 8.150 nan 0.000 0.611 43 Y N 0.065 120.372 120.300 0.011 0.000 2.293 43 Y HA -0.153 4.396 4.550 -0.002 0.000 0.291 43 Y C 2.274 178.227 175.900 0.088 0.000 1.137 43 Y CA 1.354 59.455 58.100 0.002 0.000 1.202 43 Y CB 0.168 38.573 38.460 -0.091 0.000 0.990 43 Y HN 0.525 nan 8.280 nan 0.000 0.537 44 E N 0.171 120.486 120.200 0.192 0.000 2.047 44 E HA -0.173 4.176 4.350 -0.002 0.000 0.191 44 E C 2.444 179.145 176.600 0.168 0.000 0.987 44 E CA 1.089 57.586 56.400 0.162 0.000 0.799 44 E CB -0.439 29.319 29.700 0.096 0.000 0.752 44 E HN 0.449 nan 8.360 nan 0.000 0.449 45 A N 0.515 123.410 122.820 0.124 0.000 1.969 45 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 45 A C 1.967 179.623 177.584 0.120 0.000 1.169 45 A CA 1.248 53.342 52.037 0.095 0.000 0.635 45 A CB -0.904 18.133 19.000 0.062 0.000 0.810 45 A HN 0.426 nan 8.150 nan 0.000 0.445 46 W N -0.604 120.682 121.300 -0.023 0.000 2.409 46 W HA -0.112 4.547 4.660 -0.002 0.000 0.299 46 W C 1.703 178.229 176.519 0.012 0.000 1.203 46 W CA 1.530 58.850 57.345 -0.042 0.000 1.298 46 W CB -0.428 28.962 29.460 -0.118 0.000 1.127 46 W HN 0.323 nan 8.180 nan 0.000 0.528 47 F N 1.648 121.551 119.950 -0.078 0.000 2.161 47 F HA -0.133 4.393 4.527 -0.002 0.000 0.300 47 F C 2.207 177.855 175.800 -0.253 0.000 1.089 47 F CA 2.100 59.924 58.000 -0.293 0.000 1.282 47 F CB -1.006 37.922 39.000 -0.121 0.000 1.010 47 F HN -0.064 nan 8.300 nan 0.000 0.485 48 A N 0.190 122.893 122.820 -0.196 0.000 2.125 48 A HA -0.112 4.206 4.320 -0.002 0.000 0.219 48 A C 2.148 179.594 177.584 -0.230 0.000 1.156 48 A CA 1.456 53.370 52.037 -0.205 0.000 0.671 48 A CB -1.160 17.808 19.000 -0.055 0.000 0.794 48 A HN 0.496 nan 8.150 nan 0.000 0.459 49 L N -0.700 120.352 121.223 -0.285 0.000 2.478 49 L HA 0.101 4.440 4.340 -0.002 0.000 0.223 49 L C 0.029 176.758 176.870 -0.235 0.000 1.140 49 L CA -0.024 54.693 54.840 -0.205 0.000 0.842 49 L CB -0.408 41.545 42.059 -0.176 0.000 0.953 49 L HN 0.266 nan 8.230 nan 0.000 0.452 50 L N 0.255 121.252 121.223 -0.378 0.000 2.275 50 L HA 0.288 4.627 4.340 -0.002 0.000 0.288 50 L C -0.253 176.551 176.870 -0.110 0.000 1.046 50 L CA -0.645 54.037 54.840 -0.263 0.000 0.805 50 L CB 0.889 42.715 42.059 -0.387 0.000 1.193 50 L HN -0.042 nan 8.230 nan 0.000 0.426 51 D N 2.093 122.473 120.400 -0.033 0.000 2.358 51 D HA 0.058 4.697 4.640 -0.002 0.000 0.244 51 D C 0.838 177.111 176.300 -0.044 0.000 1.163 51 D CA -0.248 53.721 54.000 -0.051 0.000 0.945 51 D CB 1.259 42.038 40.800 -0.035 0.000 1.152 51 D HN 0.340 nan 8.370 nan 0.000 0.451 52 K N 0.286 120.553 120.400 -0.223 0.000 2.281 52 K HA -0.126 4.193 4.320 -0.002 0.000 0.203 52 K C 0.871 177.435 176.600 -0.059 0.000 1.046 52 K CA 0.973 57.071 56.287 -0.314 0.000 0.938 52 K CB 0.072 32.394 32.500 -0.296 0.000 0.737 52 K HN 0.384 nan 8.250 nan 0.000 0.458 53 D N -0.084 120.313 120.400 -0.005 0.000 2.388 53 D HA -0.020 4.619 4.640 -0.002 0.000 0.221 53 D C 0.136 176.501 176.300 0.109 0.000 1.133 53 D CA -0.449 53.576 54.000 0.042 0.000 0.831 53 D CB -0.475 40.334 40.800 0.015 0.000 0.962 53 D HN 0.040 nan 8.370 nan 0.000 0.502 54 I N 1.445 122.110 120.570 0.159 0.000 2.683 54 I HA 0.015 4.183 4.170 -0.002 0.000 0.286 54 I C -0.319 175.984 176.117 0.310 0.000 1.175 54 I CA 0.256 61.687 61.300 0.219 0.000 1.429 54 I CB 0.273 38.403 38.000 0.217 0.000 1.371 54 I HN 0.106 nan 8.210 nan 0.000 0.569 55 H N 7.383 126.570 119.070 0.195 0.000 2.685 55 H HA 0.208 4.762 4.556 -0.002 0.000 0.307 55 H C -1.743 173.772 175.328 0.311 0.000 1.017 55 H CA -0.866 55.316 56.048 0.223 0.000 1.237 55 H CB 0.649 30.496 29.762 0.142 0.000 1.409 55 H HN 0.686 nan 8.280 nan 0.000 0.488 56 Y N 6.657 127.044 120.300 0.146 0.000 2.385 56 Y HA 0.238 4.787 4.550 -0.002 0.000 0.341 56 Y C -1.726 174.253 175.900 0.131 0.000 0.965 56 Y CA -0.794 57.385 58.100 0.131 0.000 1.180 56 Y CB 0.307 38.887 38.460 0.201 0.000 1.139 56 Y HN 0.525 nan 8.280 nan 0.000 0.502 57 F N 8.049 127.816 119.950 -0.306 0.000 2.562 57 F HA 0.538 5.064 4.527 -0.002 0.000 0.319 57 F C -1.600 174.118 175.800 -0.137 0.000 1.154 57 F CA -1.311 56.569 58.000 -0.200 0.000 0.931 57 F CB 1.455 40.212 39.000 -0.404 0.000 1.198 57 F HN 0.450 nan 8.300 nan 0.000 0.444 58 M N 10.198 129.481 119.600 -0.528 0.000 2.007 58 M HA 0.432 4.911 4.480 -0.002 0.000 0.285 58 M C -2.816 173.136 176.300 -0.581 0.000 0.893 58 M CA -1.974 53.022 55.300 -0.506 0.000 0.925 58 M CB 1.578 34.113 32.600 -0.108 0.000 1.568 58 M HN 0.289 nan 8.290 nan 0.000 0.414 59 P HA 0.174 nan 4.420 nan 0.000 0.274 59 P C -0.864 176.368 177.300 -0.113 0.000 1.246 59 P CA -0.286 62.566 63.100 -0.414 0.000 0.795 59 P CB 0.749 32.384 31.700 -0.109 0.000 1.006 60 L N 0.995 122.131 121.223 -0.145 0.000 2.439 60 L HA 0.341 4.679 4.340 -0.002 0.000 0.269 60 L C 1.249 178.112 176.870 -0.012 0.000 1.179 60 L CA -0.018 54.729 54.840 -0.155 0.000 0.828 60 L CB -0.089 41.852 42.059 -0.196 0.000 1.106 60 L HN 0.389 nan 8.230 nan 0.000 0.467 61 R N 0.653 121.132 120.500 -0.034 0.000 2.561 61 R HA 0.505 4.844 4.340 -0.002 0.000 0.297 61 R C -0.868 175.358 176.300 -0.123 0.000 0.969 61 R CA -0.382 55.605 56.100 -0.188 0.000 0.879 61 R CB 1.899 32.059 30.300 -0.233 0.000 1.178 61 R HN 0.827 nan 8.270 nan 0.000 0.445 62 T N -0.097 114.371 114.554 -0.145 0.000 2.924 62 T HA 0.406 4.754 4.350 -0.002 0.000 0.291 62 T C -0.335 174.317 174.700 -0.080 0.000 1.045 62 T CA -1.101 60.951 62.100 -0.079 0.000 1.015 62 T CB 1.375 70.215 68.868 -0.046 0.000 1.103 62 T HN 0.395 nan 8.240 nan 0.000 0.496 63 N N 2.076 120.747 118.700 -0.049 0.000 2.402 63 N HA 0.334 5.073 4.740 -0.002 0.000 0.252 63 N C -0.496 174.999 175.510 -0.026 0.000 1.118 63 N CA -0.318 52.709 53.050 -0.038 0.000 0.945 63 N CB 0.613 39.084 38.487 -0.026 0.000 1.147 63 N HN 0.374 nan 8.380 nan 0.000 0.495 64 R N 1.230 121.715 120.500 -0.025 0.000 2.778 64 R HA 0.469 4.808 4.340 -0.002 0.000 0.277 64 R C 0.363 176.661 176.300 -0.003 0.000 0.977 64 R CA -0.681 55.413 56.100 -0.010 0.000 0.950 64 R CB 0.850 31.148 30.300 -0.005 0.000 1.165 64 R HN 0.365 nan 8.270 nan 0.000 0.474 65 M N 2.903 122.504 119.600 0.002 0.000 2.245 65 M HA 0.075 4.554 4.480 -0.002 0.000 0.330 65 M C 1.624 177.930 176.300 0.011 0.000 1.098 65 M CA 0.279 55.582 55.300 0.006 0.000 1.172 65 M CB 0.042 32.645 32.600 0.006 0.000 1.467 65 M HN 0.624 nan 8.290 nan 0.000 0.454 66 I N 1.815 122.393 120.570 0.013 0.000 2.113 66 I HA -0.436 3.733 4.170 -0.002 0.000 0.242 66 I C 2.506 178.636 176.117 0.022 0.000 1.057 66 I CA 2.025 63.336 61.300 0.019 0.000 1.314 66 I CB -0.480 37.531 38.000 0.018 0.000 1.022 66 I HN 0.719 nan 8.210 nan 0.000 0.408 67 R N 1.358 121.869 120.500 0.018 0.000 2.105 67 R HA -0.183 4.156 4.340 -0.002 0.000 0.239 67 R C 1.126 177.439 176.300 0.022 0.000 1.135 67 R CA 1.728 57.840 56.100 0.019 0.000 0.967 67 R CB -0.761 29.548 30.300 0.015 0.000 0.861 67 R HN 0.454 nan 8.270 nan 0.000 0.442 68 E N 0.841 121.054 120.200 0.021 0.000 2.335 68 E HA 0.078 4.427 4.350 -0.002 0.000 0.191 68 E C 1.260 177.880 176.600 0.033 0.000 1.077 68 E CA 0.037 56.451 56.400 0.024 0.000 1.010 68 E CB 0.659 30.369 29.700 0.018 0.000 1.141 68 E HN 0.608 nan 8.360 nan 0.000 0.452 69 G N 2.048 110.871 108.800 0.040 0.000 2.498 69 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.219 69 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.219 69 G C 1.403 176.355 174.900 0.087 0.000 1.119 69 G CA 0.376 45.511 45.100 0.057 0.000 0.766 69 G HN 0.303 nan 8.290 nan 0.000 0.552 70 E N 0.589 120.833 120.200 0.073 0.000 2.511 70 E HA 0.024 4.373 4.350 -0.002 0.000 0.196 70 E C 1.698 178.355 176.600 0.095 0.000 1.066 70 E CA 0.229 56.678 56.400 0.082 0.000 0.871 70 E CB -0.250 29.480 29.700 0.050 0.000 0.863 70 E HN 0.488 nan 8.360 nan 0.000 0.520 71 L N 0.431 121.705 121.223 0.084 0.000 2.766 71 L HA 0.214 4.553 4.340 -0.002 0.000 0.242 71 L C 2.266 179.185 176.870 0.081 0.000 1.136 71 L CA -0.098 54.790 54.840 0.080 0.000 0.933 71 L CB 0.090 42.179 42.059 0.049 0.000 1.241 71 L HN 0.037 nan 8.230 nan 0.000 0.522 72 E N 0.887 121.134 120.200 0.078 0.000 2.097 72 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 72 E C -0.122 176.413 176.600 -0.109 0.000 1.000 72 E CA 1.364 57.740 56.400 -0.040 0.000 0.804 72 E CB 0.151 29.797 29.700 -0.090 0.000 0.740 72 E HN 0.357 nan 8.360 nan 0.000 0.454 73 Y N 0.510 120.895 120.300 0.142 0.000 2.352 73 Y HA 0.150 4.699 4.550 -0.002 0.000 0.326 73 Y C 0.607 176.605 175.900 0.163 0.000 1.166 73 Y CA -0.829 57.378 58.100 0.177 0.000 1.182 73 Y CB 1.533 40.202 38.460 0.349 0.000 1.216 73 Y HN -0.058 nan 8.280 nan 0.000 0.474 74 S N 0.698 116.581 115.700 0.305 0.000 2.585 74 S HA 0.571 5.040 4.470 -0.002 0.000 0.273 74 S C 0.351 175.155 174.600 0.339 0.000 1.339 74 S CA -0.406 57.940 58.200 0.243 0.000 1.028 74 S CB 0.931 64.229 63.200 0.164 0.000 0.906 74 S HN 0.905 nan 8.310 nan 0.000 0.528 75 G N 0.216 109.160 108.800 0.240 0.000 2.531 75 G HA2 0.420 4.379 3.960 -0.002 0.000 0.313 75 G HA3 0.420 4.379 3.960 -0.002 0.000 0.313 75 G C 0.052 175.054 174.900 0.169 0.000 1.238 75 G CA -0.410 44.809 45.100 0.197 0.000 0.994 75 G HN 0.778 nan 8.290 nan 0.000 0.493 76 D N -1.612 118.814 120.400 0.045 0.000 2.350 76 D HA -0.102 4.537 4.640 -0.002 0.000 0.216 76 D C 1.548 177.860 176.300 0.019 0.000 0.968 76 D CA 0.992 54.968 54.000 -0.039 0.000 0.894 76 D CB 0.153 40.886 40.800 -0.112 0.000 0.909 76 D HN 0.468 nan 8.370 nan 0.000 0.520 77 Q N -0.314 119.513 119.800 0.044 0.000 2.247 77 Q HA 0.122 4.460 4.340 -0.002 0.000 0.211 77 Q C -0.352 175.686 176.000 0.063 0.000 0.861 77 Q CA -0.123 55.707 55.803 0.044 0.000 0.949 77 Q CB 0.770 29.525 28.738 0.028 0.000 1.115 77 Q HN 0.306 nan 8.270 nan 0.000 0.507 78 D N 0.302 120.758 120.400 0.092 0.000 2.326 78 D HA 0.277 4.916 4.640 -0.002 0.000 0.251 78 D C 0.197 176.562 176.300 0.109 0.000 1.023 78 D CA -0.493 53.562 54.000 0.092 0.000 0.966 78 D CB 1.412 42.272 40.800 0.101 0.000 1.156 78 D HN -0.005 nan 8.370 nan 0.000 0.494 79 L N 0.398 121.662 121.223 0.069 0.000 2.482 79 L HA 0.343 4.682 4.340 -0.002 0.000 0.273 79 L C 0.583 177.478 176.870 0.042 0.000 1.228 79 L CA 0.216 55.085 54.840 0.049 0.000 0.827 79 L CB 0.295 42.355 42.059 0.000 0.000 1.099 79 L HN 0.454 nan 8.230 nan 0.000 0.494 80 A N -0.018 122.809 122.820 0.012 0.000 2.583 80 A HA 0.445 4.764 4.320 -0.002 0.000 0.289 80 A C 0.278 177.742 177.584 -0.199 0.000 1.151 80 A CA -0.615 51.373 52.037 -0.081 0.000 0.695 80 A CB 0.905 19.983 19.000 0.131 0.000 1.290 80 A HN 0.782 nan 8.150 nan 0.000 0.419 81 H N -0.600 118.402 119.070 -0.114 0.000 2.333 81 H HA 0.155 4.709 4.556 -0.002 0.000 0.302 81 H C -0.488 174.557 175.328 -0.470 0.000 1.075 81 H CA 1.584 57.469 56.048 -0.272 0.000 1.348 81 H CB 0.001 29.614 29.762 -0.249 0.000 1.393 81 H HN 0.472 nan 8.280 nan 0.000 0.509 82 F N 0.227 120.247 119.950 0.117 0.000 2.556 82 F HA 0.292 4.818 4.527 -0.002 0.000 0.314 82 F C -0.477 175.470 175.800 0.244 0.000 1.106 82 F CA -0.943 57.170 58.000 0.188 0.000 0.911 82 F CB 2.372 41.536 39.000 0.273 0.000 1.190 82 F HN -0.175 nan 8.300 nan 0.000 0.448 83 D N 2.383 123.085 120.400 0.505 0.000 2.527 83 D HA 0.181 4.820 4.640 -0.002 0.000 0.242 83 D C -1.129 175.446 176.300 0.459 0.000 1.285 83 D CA -0.223 54.094 54.000 0.528 0.000 0.886 83 D CB 0.539 41.632 40.800 0.489 0.000 1.402 83 D HN 0.341 nan 8.370 nan 0.000 0.528 84 E N 0.634 121.133 120.200 0.498 0.000 2.221 84 E HA 0.566 4.915 4.350 -0.002 0.000 0.268 84 E C 0.319 177.172 176.600 0.421 0.000 0.933 84 E CA -0.667 55.991 56.400 0.431 0.000 0.809 84 E CB 1.719 31.675 29.700 0.426 0.000 1.190 84 E HN 0.433 nan 8.360 nan 0.000 0.406 85 T N -2.774 111.974 114.554 0.322 0.000 2.927 85 T HA 0.223 4.572 4.350 -0.002 0.000 0.286 85 T C 1.079 175.953 174.700 0.290 0.000 1.040 85 T CA -0.609 61.665 62.100 0.290 0.000 1.010 85 T CB 1.314 70.313 68.868 0.219 0.000 1.177 85 T HN 0.506 nan 8.240 nan 0.000 0.546 86 H N 0.403 119.592 119.070 0.197 0.000 2.353 86 H HA -0.119 4.436 4.556 -0.002 0.000 0.298 86 H C 1.663 177.168 175.328 0.295 0.000 1.103 86 H CA 2.485 58.669 56.048 0.227 0.000 1.293 86 H CB 0.071 29.907 29.762 0.123 0.000 1.372 86 H HN 0.732 nan 8.280 nan 0.000 0.501 87 E N -0.708 119.679 120.200 0.311 0.000 2.077 87 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 87 E C 2.449 179.170 176.600 0.201 0.000 0.989 87 E CA 1.992 58.522 56.400 0.217 0.000 0.800 87 E CB -0.272 29.511 29.700 0.138 0.000 0.746 87 E HN 0.671 nan 8.360 nan 0.000 0.452 88 T N -1.843 112.828 114.554 0.195 0.000 2.942 88 T HA -0.027 4.322 4.350 -0.002 0.000 0.265 88 T C 1.785 176.583 174.700 0.163 0.000 1.062 88 T CA 0.615 62.820 62.100 0.176 0.000 1.139 88 T CB -0.026 68.955 68.868 0.188 0.000 0.883 88 T HN -0.071 nan 8.240 nan 0.000 0.468 89 M N 0.308 120.012 119.600 0.173 0.000 2.175 89 M HA 0.085 4.563 4.480 -0.002 0.000 0.264 89 M C 2.105 178.319 176.300 -0.144 0.000 1.063 89 M CA 1.149 56.515 55.300 0.110 0.000 1.119 89 M CB -1.216 31.502 32.600 0.196 0.000 1.377 89 M HN 0.400 nan 8.290 nan 0.000 0.415 90 Y N 0.999 121.144 120.300 -0.258 0.000 2.081 90 Y HA -0.210 4.339 4.550 -0.002 0.000 0.280 90 Y C 2.330 178.036 175.900 -0.323 0.000 1.163 90 Y CA 2.141 59.945 58.100 -0.494 0.000 1.135 90 Y CB -0.703 37.719 38.460 -0.062 0.000 0.970 90 Y HN 0.268 nan 8.280 nan 0.000 0.498 91 G N -0.245 108.606 108.800 0.085 0.000 2.442 91 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.219 91 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.219 91 G C 1.697 176.557 174.900 -0.068 0.000 1.141 91 G CA 0.922 46.044 45.100 0.036 0.000 0.763 91 G HN 0.379 nan 8.290 nan 0.000 0.554 92 R N -0.331 120.140 120.500 -0.049 0.000 2.092 92 R HA 0.036 4.375 4.340 -0.002 0.000 0.231 92 R C 2.441 178.690 176.300 -0.085 0.000 1.119 92 R CA 0.846 56.945 56.100 -0.002 0.000 0.970 92 R CB -0.254 30.143 30.300 0.162 0.000 0.864 92 R HN 0.271 nan 8.270 nan 0.000 0.440 93 I N 0.660 121.057 120.570 -0.290 0.000 2.252 93 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 93 I C 2.387 178.282 176.117 -0.369 0.000 1.102 93 I CA 1.243 62.289 61.300 -0.423 0.000 1.385 93 I CB -0.842 36.705 38.000 -0.756 0.000 1.064 93 I HN 0.093 nan 8.210 nan 0.000 0.414 94 R N 1.432 121.694 120.500 -0.396 0.000 2.103 94 R HA -0.237 4.102 4.340 -0.002 0.000 0.242 94 R C 2.353 178.533 176.300 -0.200 0.000 1.142 94 R CA 2.043 57.975 56.100 -0.280 0.000 0.960 94 R CB -0.246 29.926 30.300 -0.213 0.000 0.858 94 R HN 0.320 nan 8.270 nan 0.000 0.439 95 K N -0.579 119.715 120.400 -0.177 0.000 2.007 95 K HA -0.078 4.240 4.320 -0.002 0.000 0.206 95 K C 1.881 178.360 176.600 -0.201 0.000 1.047 95 K CA 1.478 57.665 56.287 -0.168 0.000 0.937 95 K CB -0.293 32.132 32.500 -0.126 0.000 0.718 95 K HN 0.151 nan 8.250 nan 0.000 0.438 96 V N 1.790 121.567 119.914 -0.229 0.000 2.594 96 V HA -0.163 3.956 4.120 -0.002 0.000 0.253 96 V C 1.871 177.795 176.094 -0.283 0.000 1.069 96 V CA 2.426 64.536 62.300 -0.317 0.000 1.082 96 V CB -0.431 31.085 31.823 -0.512 0.000 0.680 96 V HN 0.762 nan 8.190 nan 0.000 0.469 97 T N -3.037 111.385 114.554 -0.219 0.000 3.107 97 T HA 0.121 4.469 4.350 -0.002 0.000 0.249 97 T C 1.037 175.675 174.700 -0.103 0.000 1.096 97 T CA 0.696 62.733 62.100 -0.104 0.000 1.012 97 T CB -0.038 68.787 68.868 -0.072 0.000 0.977 97 T HN 0.373 nan 8.240 nan 0.000 0.527 98 S N 0.750 116.359 115.700 -0.153 0.000 2.565 98 S HA 0.173 4.641 4.470 -0.002 0.000 0.274 98 S C 0.815 175.296 174.600 -0.197 0.000 1.309 98 S CA -0.606 57.491 58.200 -0.171 0.000 1.043 98 S CB 0.572 63.646 63.200 -0.211 0.000 0.939 98 S HN 0.196 nan 8.310 nan 0.000 0.504 99 D N 2.050 122.342 120.400 -0.179 0.000 2.264 99 D HA -0.070 4.569 4.640 -0.002 0.000 0.208 99 D C 1.538 177.593 176.300 -0.409 0.000 0.966 99 D CA 1.195 55.090 54.000 -0.174 0.000 0.864 99 D CB 0.042 40.794 40.800 -0.080 0.000 0.933 99 D HN 0.478 nan 8.370 nan 0.000 0.499 100 V N -2.736 116.807 119.914 -0.619 0.000 3.483 100 V HA 0.437 4.556 4.120 -0.002 0.000 0.301 100 V C 1.067 176.259 176.094 -1.503 0.000 1.389 100 V CA -0.108 61.395 62.300 -1.329 0.000 1.101 100 V CB 0.268 31.677 31.823 -0.690 0.000 0.971 100 V HN -0.037 nan 8.190 nan 0.000 0.434 101 G N 0.177 108.488 108.800 -0.815 0.000 2.741 101 G HA2 0.258 4.216 3.960 -0.002 0.000 0.301 101 G HA3 0.258 4.216 3.960 -0.002 0.000 0.301 101 G C 0.243 174.932 174.900 -0.352 0.000 0.834 101 G CA -0.422 44.367 45.100 -0.520 0.000 1.683 101 G HN 0.634 nan 8.290 nan 0.000 0.506 102 W N 2.091 123.379 121.300 -0.020 0.000 2.402 102 W HA -0.014 4.644 4.660 -0.002 0.000 0.286 102 W C 2.407 178.916 176.519 -0.017 0.000 1.221 102 W CA 0.501 57.837 57.345 -0.015 0.000 1.257 102 W CB 0.180 29.633 29.460 -0.011 0.000 1.120 102 W HN 0.564 nan 8.180 nan 0.000 0.551 103 A N 0.030 122.943 122.820 0.154 0.000 2.121 103 A HA -0.103 4.215 4.320 -0.002 0.000 0.218 103 A C 1.398 179.005 177.584 0.038 0.000 1.154 103 A CA 1.275 53.359 52.037 0.079 0.000 0.679 103 A CB -0.191 18.829 19.000 0.034 0.000 0.795 103 A HN 0.118 nan 8.150 nan 0.000 0.458 104 E N -0.594 119.617 120.200 0.017 0.000 2.968 104 E HA 0.149 4.497 4.350 -0.002 0.000 0.202 104 E C -1.086 175.532 176.600 0.029 0.000 0.979 104 E CA -0.121 56.284 56.400 0.007 0.000 1.192 104 E CB 0.057 29.730 29.700 -0.046 0.000 1.059 104 E HN 0.435 nan 8.360 nan 0.000 0.470 105 N N 1.378 120.124 118.700 0.077 0.000 2.621 105 N HA 0.234 4.973 4.740 -0.002 0.000 0.271 105 N C -2.959 172.662 175.510 0.185 0.000 1.181 105 N CA -1.413 51.702 53.050 0.109 0.000 0.805 105 N CB 1.264 39.791 38.487 0.066 0.000 1.351 105 N HN -0.234 nan 8.380 nan 0.000 0.539 106 P HA 0.207 nan 4.420 nan 0.000 0.266 106 P C -2.508 174.833 177.300 0.069 0.000 1.195 106 P CA -0.632 62.517 63.100 0.082 0.000 0.768 106 P CB 0.138 31.876 31.700 0.063 0.000 0.838 107 P HA 0.051 nan 4.420 nan 0.000 0.272 107 P C -0.374 176.955 177.300 0.048 0.000 1.240 107 P CA 0.016 63.153 63.100 0.062 0.000 0.791 107 P CB 0.620 32.368 31.700 0.080 0.000 0.978 108 S N 0.499 116.225 115.700 0.043 0.000 2.707 108 S HA 0.419 4.888 4.470 -0.002 0.000 0.276 108 S C 0.248 174.860 174.600 0.020 0.000 1.179 108 S CA -0.707 57.509 58.200 0.027 0.000 0.992 108 S CB 0.422 63.630 63.200 0.014 0.000 1.030 108 S HN 0.318 nan 8.310 nan 0.000 0.554 109 R N 1.438 121.948 120.500 0.016 0.000 2.320 109 R HA 0.410 4.749 4.340 -0.002 0.000 0.319 109 R C -0.382 175.933 176.300 0.025 0.000 0.969 109 R CA -0.403 55.702 56.100 0.010 0.000 0.857 109 R CB 1.303 31.617 30.300 0.023 0.000 1.160 109 R HN 0.743 nan 8.270 nan 0.000 0.491 110 T N -0.476 114.075 114.554 -0.006 0.000 2.952 110 T HA 0.646 4.994 4.350 -0.002 0.000 0.286 110 T C -0.239 174.462 174.700 0.002 0.000 1.024 110 T CA -1.018 61.075 62.100 -0.013 0.000 1.029 110 T CB 2.015 70.847 68.868 -0.061 0.000 1.094 110 T HN 0.363 nan 8.240 nan 0.000 0.515 111 R N 0.481 120.977 120.500 -0.008 0.000 2.510 111 R HA 0.394 4.732 4.340 -0.002 0.000 0.294 111 R C -1.872 174.397 176.300 -0.052 0.000 1.056 111 R CA -0.527 55.581 56.100 0.014 0.000 0.918 111 R CB 0.434 30.746 30.300 0.020 0.000 1.187 111 R HN 0.889 nan 8.270 nan 0.000 0.437 112 H N 4.028 123.098 119.070 -0.000 0.000 2.787 112 H HA 0.298 4.853 4.556 -0.002 0.000 0.275 112 H C -0.597 174.763 175.328 0.054 0.000 1.183 112 H CA -0.498 55.568 56.048 0.030 0.000 1.290 112 H CB 0.672 30.412 29.762 -0.035 0.000 1.438 112 H HN 0.250 nan 8.280 nan 0.000 0.487 113 L N 4.832 126.145 121.223 0.149 0.000 2.283 113 L HA 0.254 4.593 4.340 -0.002 0.000 0.287 113 L C -0.772 176.191 176.870 0.155 0.000 1.073 113 L CA -0.238 54.665 54.840 0.104 0.000 0.822 113 L CB 0.239 42.332 42.059 0.056 0.000 1.186 113 L HN 0.338 nan 8.230 nan 0.000 0.436 114 V N 4.703 124.713 119.914 0.160 0.000 2.435 114 V HA 0.765 4.884 4.120 -0.002 0.000 0.290 114 V C 0.115 176.326 176.094 0.195 0.000 1.030 114 V CA -0.224 62.191 62.300 0.191 0.000 0.881 114 V CB 1.325 33.278 31.823 0.218 0.000 0.983 114 V HN 0.868 nan 8.190 nan 0.000 0.445 115 S N 2.746 118.524 115.700 0.131 0.000 2.843 115 S HA 0.488 4.956 4.470 -0.002 0.000 0.301 115 S C -0.383 174.251 174.600 0.056 0.000 1.206 115 S CA -0.349 57.919 58.200 0.112 0.000 0.875 115 S CB 1.121 64.366 63.200 0.076 0.000 1.248 115 S HN 0.882 nan 8.310 nan 0.000 0.555 116 N N -0.157 118.565 118.700 0.036 0.000 2.735 116 N HA -0.129 4.610 4.740 -0.002 0.000 0.248 116 N C -0.706 174.797 175.510 -0.012 0.000 1.083 116 N CA 0.924 53.975 53.050 0.003 0.000 0.703 116 N CB -1.694 36.788 38.487 -0.009 0.000 1.005 116 N HN 0.365 nan 8.380 nan 0.000 0.550 117 V N 1.098 121.019 119.914 0.013 0.000 2.439 117 V HA 0.218 4.337 4.120 -0.002 0.000 0.271 117 V C 0.949 177.046 176.094 0.004 0.000 1.040 117 V CA 0.071 62.381 62.300 0.016 0.000 1.002 117 V CB 0.475 32.342 31.823 0.073 0.000 1.000 117 V HN 0.167 nan 8.190 nan 0.000 0.477 118 I N 5.679 126.237 120.570 -0.020 0.000 2.389 118 I HA 0.410 4.578 4.170 -0.002 0.000 0.288 118 I C -0.443 175.732 176.117 0.096 0.000 0.999 118 I CA -0.668 60.660 61.300 0.047 0.000 1.129 118 I CB 1.980 40.046 38.000 0.111 0.000 1.288 118 I HN 0.268 nan 8.210 nan 0.000 0.444 119 V N 6.658 126.648 119.914 0.125 0.000 2.427 119 V HA 0.407 4.526 4.120 -0.002 0.000 0.286 119 V C -0.034 176.201 176.094 0.234 0.000 1.034 119 V CA -0.578 61.792 62.300 0.117 0.000 0.893 119 V CB 1.716 33.513 31.823 -0.044 0.000 0.982 119 V HN 0.634 nan 8.190 nan 0.000 0.452 120 K N 3.278 123.865 120.400 0.311 0.000 2.443 120 K HA 0.509 4.828 4.320 -0.002 0.000 0.252 120 K C -0.596 176.199 176.600 0.325 0.000 0.933 120 K CA -0.631 55.836 56.287 0.301 0.000 0.792 120 K CB 2.245 34.925 32.500 0.300 0.000 1.185 120 K HN 0.781 nan 8.250 nan 0.000 0.425 121 E N 1.150 121.518 120.200 0.279 0.000 2.349 121 E HA 0.138 4.486 4.350 -0.002 0.000 0.265 121 E C -0.416 176.249 176.600 0.108 0.000 1.064 121 E CA -0.147 56.410 56.400 0.263 0.000 0.886 121 E CB 1.141 30.973 29.700 0.219 0.000 1.036 121 E HN 0.667 nan 8.360 nan 0.000 0.413 122 T N -0.989 113.569 114.554 0.007 0.000 2.927 122 T HA 0.561 4.910 4.350 -0.002 0.000 0.286 122 T C 0.947 175.623 174.700 -0.040 0.000 1.040 122 T CA -0.209 61.879 62.100 -0.019 0.000 1.010 122 T CB 1.444 70.289 68.868 -0.038 0.000 1.177 122 T HN 0.388 nan 8.240 nan 0.000 0.546 123 A N 0.655 123.455 122.820 -0.034 0.000 1.972 123 A HA 0.150 4.469 4.320 -0.002 0.000 0.219 123 A C 1.404 178.956 177.584 -0.053 0.000 1.169 123 A CA 1.070 53.086 52.037 -0.035 0.000 0.635 123 A CB -1.386 17.597 19.000 -0.029 0.000 0.810 123 A HN 0.875 nan 8.150 nan 0.000 0.446 124 T N 3.114 117.625 114.554 -0.071 0.000 2.834 124 T HA 0.385 4.733 4.350 -0.002 0.000 0.298 124 T C -2.463 172.152 174.700 -0.141 0.000 0.966 124 T CA -0.866 61.178 62.100 -0.093 0.000 1.141 124 T CB 0.928 69.740 68.868 -0.093 0.000 0.905 124 T HN 0.267 nan 8.240 nan 0.000 0.535 125 P HA 0.195 nan 4.420 nan 0.000 0.271 125 P C 0.003 177.173 177.300 -0.216 0.000 1.218 125 P CA -0.033 62.981 63.100 -0.144 0.000 0.780 125 P CB 0.471 32.123 31.700 -0.081 0.000 0.901 126 D N -1.548 118.667 120.400 -0.309 0.000 2.978 126 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 126 D C -0.320 175.620 176.300 -0.600 0.000 1.093 126 D CA 1.490 55.278 54.000 -0.352 0.000 1.006 126 D CB -1.883 38.839 40.800 -0.130 0.000 1.116 126 D HN 0.381 nan 8.370 nan 0.000 0.419 127 T N 0.089 114.210 114.554 -0.722 0.000 2.859 127 T HA 0.679 5.028 4.350 -0.002 0.000 0.281 127 T C -0.049 174.156 174.700 -0.824 0.000 1.005 127 T CA -0.378 61.385 62.100 -0.563 0.000 1.025 127 T CB 1.106 69.828 68.868 -0.243 0.000 0.977 127 T HN -0.065 nan 8.240 nan 0.000 0.458 128 F N 0.742 120.711 119.950 0.031 0.000 2.578 128 F HA 0.409 4.935 4.527 -0.002 0.000 0.311 128 F C 0.426 176.263 175.800 0.062 0.000 1.094 128 F CA -1.163 56.857 58.000 0.034 0.000 0.923 128 F CB 1.757 40.748 39.000 -0.015 0.000 1.230 128 F HN 0.410 nan 8.300 nan 0.000 0.450 129 E N 2.191 122.571 120.200 0.301 0.000 2.167 129 E HA 0.549 4.898 4.350 -0.002 0.000 0.284 129 E C -1.195 175.627 176.600 0.370 0.000 1.016 129 E CA -0.547 56.045 56.400 0.321 0.000 0.817 129 E CB 1.884 31.787 29.700 0.338 0.000 1.080 129 E HN 0.289 nan 8.360 nan 0.000 0.397 130 V N 3.451 123.515 119.914 0.251 0.000 2.531 130 V HA 0.284 4.403 4.120 -0.002 0.000 0.301 130 V C -0.457 175.578 176.094 -0.099 0.000 1.034 130 V CA -1.035 61.335 62.300 0.116 0.000 0.865 130 V CB 1.852 33.768 31.823 0.155 0.000 0.995 130 V HN 0.577 nan 8.190 nan 0.000 0.424 131 N N 2.634 121.063 118.700 -0.451 0.000 2.362 131 N HA 0.759 5.497 4.740 -0.002 0.000 0.298 131 N C -0.700 174.650 175.510 -0.268 0.000 1.048 131 N CA -0.142 52.550 53.050 -0.597 0.000 0.858 131 N CB 1.915 39.565 38.487 -1.395 0.000 1.218 131 N HN 0.909 nan 8.380 nan 0.000 0.488 132 S N 1.361 116.951 115.700 -0.184 0.000 2.541 132 S HA 0.833 5.302 4.470 -0.002 0.000 0.271 132 S C -1.077 173.505 174.600 -0.030 0.000 1.133 132 S CA -1.031 57.095 58.200 -0.125 0.000 0.876 132 S CB 1.065 64.103 63.200 -0.271 0.000 1.105 132 S HN 0.700 nan 8.310 nan 0.000 0.470 133 A N 1.757 124.578 122.820 0.001 0.000 2.295 133 A HA 0.912 5.231 4.320 -0.002 0.000 0.318 133 A C -0.489 177.173 177.584 0.131 0.000 1.134 133 A CA -0.820 51.232 52.037 0.025 0.000 0.827 133 A CB 0.152 19.139 19.000 -0.021 0.000 1.136 133 A HN 1.669 nan 8.150 nan 0.000 0.493 134 F N -0.606 119.345 119.950 0.001 0.000 2.613 134 F HA 0.822 5.347 4.527 -0.002 0.000 0.310 134 F C -1.307 174.528 175.800 0.058 0.000 1.085 134 F CA -1.277 56.744 58.000 0.035 0.000 0.945 134 F CB 1.299 40.336 39.000 0.062 0.000 1.298 134 F HN 0.351 nan 8.300 nan 0.000 0.455 135 I N 3.616 124.292 120.570 0.178 0.000 2.447 135 I HA 0.378 4.546 4.170 -0.002 0.000 0.287 135 I C -1.328 174.952 176.117 0.272 0.000 1.023 135 I CA -0.780 60.599 61.300 0.132 0.000 1.083 135 I CB 2.094 40.131 38.000 0.061 0.000 1.245 135 I HN 0.680 nan 8.210 nan 0.000 0.434 136 L N 7.265 128.692 121.223 0.341 0.000 2.276 136 L HA 0.391 4.730 4.340 -0.002 0.000 0.286 136 L C -1.260 175.726 176.870 0.194 0.000 1.024 136 L CA -0.645 54.279 54.840 0.140 0.000 0.826 136 L CB 0.835 42.901 42.059 0.011 0.000 1.211 136 L HN 0.526 nan 8.230 nan 0.000 0.422 137 Y N 5.977 126.269 120.300 -0.013 0.000 2.404 137 Y HA 0.362 4.911 4.550 -0.002 0.000 0.344 137 Y C -0.260 175.630 175.900 -0.017 0.000 0.970 137 Y CA -0.341 57.755 58.100 -0.006 0.000 1.180 137 Y CB 0.364 38.807 38.460 -0.029 0.000 1.138 137 Y HN 0.485 nan 8.280 nan 0.000 0.510 138 R N 6.365 126.751 120.500 -0.189 0.000 2.387 138 R HA 0.310 4.648 4.340 -0.002 0.000 0.314 138 R C -1.632 174.546 176.300 -0.204 0.000 0.958 138 R CA -0.393 55.653 56.100 -0.090 0.000 0.846 138 R CB 1.154 31.488 30.300 0.057 0.000 1.147 138 R HN 0.907 nan 8.270 nan 0.000 0.447 139 N N 4.241 122.902 118.700 -0.065 0.000 2.410 139 N HA 0.282 5.021 4.740 -0.002 0.000 0.287 139 N C -1.234 174.275 175.510 -0.002 0.000 1.044 139 N CA -0.465 52.561 53.050 -0.040 0.000 0.881 139 N CB 1.671 40.205 38.487 0.078 0.000 1.405 139 N HN 0.669 nan 8.380 nan 0.000 0.490 140 R N 3.637 124.130 120.500 -0.011 0.000 2.807 140 R HA 0.585 4.923 4.340 -0.002 0.000 0.276 140 R C 0.597 176.901 176.300 0.006 0.000 0.979 140 R CA -0.510 55.593 56.100 0.006 0.000 0.928 140 R CB 1.387 31.693 30.300 0.010 0.000 1.191 140 R HN 0.482 nan 8.270 nan 0.000 0.471 141 L N -1.024 120.208 121.223 0.014 0.000 6.079 141 L HA -0.438 3.900 4.340 -0.002 0.000 0.053 141 L C 1.499 178.375 176.870 0.009 0.000 2.483 141 L CA 1.800 56.647 54.840 0.013 0.000 1.581 141 L CB -1.186 40.879 42.059 0.009 0.000 2.843 141 L HN 0.854 nan 8.230 nan 0.000 1.020 142 E N -0.802 119.401 120.200 0.004 0.000 2.079 142 E HA 0.064 4.412 4.350 -0.002 0.000 0.191 142 E C 1.582 178.184 176.600 0.002 0.000 0.961 142 E CA 0.852 57.254 56.400 0.003 0.000 0.823 142 E CB 0.247 29.946 29.700 -0.001 0.000 0.789 142 E HN 0.363 nan 8.360 nan 0.000 0.459 143 R N 0.138 120.635 120.500 -0.005 0.000 2.544 143 R HA 0.154 4.493 4.340 -0.002 0.000 0.303 143 R C 0.173 176.459 176.300 -0.022 0.000 0.939 143 R CA -0.049 56.046 56.100 -0.008 0.000 1.102 143 R CB 0.490 30.783 30.300 -0.011 0.000 1.440 143 R HN 0.120 nan 8.270 nan 0.000 0.532 144 Q N 1.968 121.751 119.800 -0.028 0.000 2.281 144 Q HA 0.203 4.541 4.340 -0.002 0.000 0.267 144 Q C -1.046 174.901 176.000 -0.087 0.000 1.053 144 Q CA 0.239 56.012 55.803 -0.050 0.000 0.905 144 Q CB 0.846 29.562 28.738 -0.037 0.000 1.195 144 Q HN -0.160 nan 8.270 nan 0.000 0.398 145 V N 5.055 124.889 119.914 -0.133 0.000 2.487 145 V HA 0.333 4.451 4.120 -0.002 0.000 0.298 145 V C -0.907 175.012 176.094 -0.292 0.000 1.028 145 V CA -0.779 61.368 62.300 -0.255 0.000 0.860 145 V CB 1.993 33.668 31.823 -0.247 0.000 0.991 145 V HN 0.785 nan 8.190 nan 0.000 0.427 146 D N 5.315 125.497 120.400 -0.364 0.000 2.505 146 D HA 0.505 5.144 4.640 -0.002 0.000 0.250 146 D C -0.548 175.399 176.300 -0.589 0.000 1.164 146 D CA -0.103 53.627 54.000 -0.449 0.000 0.870 146 D CB 2.541 43.154 40.800 -0.313 0.000 1.160 146 D HN 0.330 nan 8.370 nan 0.000 0.549 147 I N 2.341 122.555 120.570 -0.595 0.000 2.336 147 I HA 0.333 4.502 4.170 -0.002 0.000 0.292 147 I C -0.420 175.400 176.117 -0.495 0.000 0.991 147 I CA -0.595 60.465 61.300 -0.400 0.000 1.227 147 I CB 0.627 38.508 38.000 -0.198 0.000 1.366 147 I HN 0.082 nan 8.210 nan 0.000 0.466 148 F N 4.686 124.641 119.950 0.010 0.000 2.508 148 F HA 0.782 5.308 4.527 -0.002 0.000 0.325 148 F C 0.306 176.096 175.800 -0.017 0.000 1.090 148 F CA -0.650 57.395 58.000 0.074 0.000 0.945 148 F CB 1.836 41.022 39.000 0.310 0.000 1.156 148 F HN 0.397 nan 8.300 nan 0.000 0.463 149 A N 1.360 124.187 122.820 0.012 0.000 2.435 149 A HA 0.978 5.297 4.320 -0.002 0.000 0.304 149 A C -0.358 176.905 177.584 -0.536 0.000 1.064 149 A CA -0.105 51.744 52.037 -0.313 0.000 0.727 149 A CB 1.646 20.535 19.000 -0.185 0.000 1.284 149 A HN 1.189 nan 8.150 nan 0.000 0.415 150 G N 0.245 108.437 108.800 -1.012 0.000 2.348 150 G HA2 0.555 4.514 3.960 -0.002 0.000 0.296 150 G HA3 0.555 4.514 3.960 -0.002 0.000 0.296 150 G C -1.470 173.124 174.900 -0.509 0.000 1.258 150 G CA -0.003 44.694 45.100 -0.672 0.000 0.868 150 G HN 1.212 nan 8.290 nan 0.000 0.488 151 E N -0.719 119.439 120.200 -0.070 0.000 2.343 151 E HA 0.768 5.116 4.350 -0.002 0.000 0.270 151 E C -0.970 175.743 176.600 0.188 0.000 0.895 151 E CA -1.075 55.380 56.400 0.091 0.000 0.767 151 E CB 2.539 32.236 29.700 -0.005 0.000 1.248 151 E HN 0.463 nan 8.360 nan 0.000 0.440 152 R N 1.147 121.721 120.500 0.123 0.000 2.589 152 R HA 0.477 4.816 4.340 -0.002 0.000 0.293 152 R C -0.501 175.786 176.300 -0.022 0.000 0.963 152 R CA -0.900 55.213 56.100 0.022 0.000 0.905 152 R CB 1.902 32.183 30.300 -0.032 0.000 1.144 152 R HN 0.417 nan 8.270 nan 0.000 0.459 153 R N 1.758 122.264 120.500 0.011 0.000 2.312 153 R HA 0.234 4.573 4.340 -0.002 0.000 0.310 153 R C -1.106 175.273 176.300 0.132 0.000 1.064 153 R CA -0.616 55.529 56.100 0.075 0.000 0.983 153 R CB 0.931 31.332 30.300 0.167 0.000 1.139 153 R HN 0.472 nan 8.270 nan 0.000 0.536 154 D N 1.177 121.670 120.400 0.154 0.000 2.277 154 D HA 0.290 4.929 4.640 -0.002 0.000 0.250 154 D C -0.459 175.955 176.300 0.189 0.000 1.032 154 D CA -0.444 53.672 54.000 0.193 0.000 0.947 154 D CB 2.175 43.142 40.800 0.278 0.000 1.159 154 D HN 0.029 nan 8.370 nan 0.000 0.460 155 V N 2.539 122.552 119.914 0.165 0.000 2.350 155 V HA 0.353 4.472 4.120 -0.002 0.000 0.285 155 V C -0.237 175.916 176.094 0.099 0.000 1.014 155 V CA -0.634 61.747 62.300 0.135 0.000 0.831 155 V CB 0.928 32.822 31.823 0.118 0.000 1.000 155 V HN 0.287 nan 8.190 nan 0.000 0.433 156 L N 5.602 126.876 121.223 0.084 0.000 2.322 156 L HA 0.664 5.003 4.340 -0.002 0.000 0.281 156 L C 0.036 176.968 176.870 0.103 0.000 1.014 156 L CA -0.667 54.188 54.840 0.025 0.000 0.815 156 L CB 2.055 44.007 42.059 -0.179 0.000 1.247 156 L HN 0.516 nan 8.230 nan 0.000 0.421 157 R N 1.914 122.463 120.500 0.082 0.000 2.604 157 R HA 0.486 4.825 4.340 -0.002 0.000 0.287 157 R C -0.554 175.835 176.300 0.148 0.000 0.970 157 R CA -0.880 55.262 56.100 0.070 0.000 0.946 157 R CB 1.580 31.874 30.300 -0.010 0.000 1.127 157 R HN 0.479 nan 8.270 nan 0.000 0.473 158 R N 1.250 121.791 120.500 0.069 0.000 2.489 158 R HA 0.272 4.611 4.340 -0.002 0.000 0.287 158 R C -0.430 175.757 176.300 -0.188 0.000 1.053 158 R CA 0.074 56.054 56.100 -0.201 0.000 1.036 158 R CB 0.813 31.002 30.300 -0.184 0.000 0.966 158 R HN 0.556 nan 8.270 nan 0.000 0.432 159 A N 1.565 124.231 122.820 -0.256 0.000 2.430 159 A HA 0.243 4.561 4.320 -0.002 0.000 0.300 159 A C -0.165 177.328 177.584 -0.153 0.000 1.124 159 A CA -0.708 51.237 52.037 -0.154 0.000 0.766 159 A CB 1.538 20.477 19.000 -0.102 0.000 1.328 159 A HN 0.634 nan 8.150 nan 0.000 0.424 160 D N -0.051 120.288 120.400 -0.102 0.000 2.340 160 D HA 0.017 4.656 4.640 -0.002 0.000 0.220 160 D C 0.701 176.962 176.300 -0.065 0.000 1.039 160 D CA 0.501 54.451 54.000 -0.084 0.000 0.866 160 D CB -0.178 40.583 40.800 -0.065 0.000 0.913 160 D HN 0.675 nan 8.370 nan 0.000 0.523 161 N N -0.465 118.201 118.700 -0.057 0.000 2.255 161 N HA -0.033 4.706 4.740 -0.002 0.000 0.253 161 N C 0.961 176.462 175.510 -0.016 0.000 1.313 161 N CA -0.006 53.028 53.050 -0.028 0.000 0.912 161 N CB 0.099 38.579 38.487 -0.013 0.000 1.145 161 N HN -0.149 nan 8.380 nan 0.000 0.511 162 N N -0.856 117.850 118.700 0.009 0.000 2.084 162 N HA -0.119 4.620 4.740 -0.002 0.000 0.190 162 N C 1.218 176.756 175.510 0.047 0.000 1.030 162 N CA 1.169 54.232 53.050 0.021 0.000 0.849 162 N CB -0.303 38.200 38.487 0.026 0.000 1.012 162 N HN 0.358 nan 8.380 nan 0.000 0.423 163 L N -0.087 121.196 121.223 0.101 0.000 2.478 163 L HA 0.103 4.441 4.340 -0.002 0.000 0.223 163 L C 1.751 178.752 176.870 0.218 0.000 1.140 163 L CA 0.918 55.882 54.840 0.206 0.000 0.842 163 L CB -0.382 41.881 42.059 0.339 0.000 0.953 163 L HN 0.366 nan 8.230 nan 0.000 0.452 164 G N -1.962 106.853 108.800 0.025 0.000 2.213 164 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.236 164 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.236 164 G C 0.271 174.781 174.900 -0.650 0.000 0.991 164 G CA -0.092 44.849 45.100 -0.264 0.000 0.629 164 G HN 0.190 nan 8.290 nan 0.000 0.517 165 F N 0.747 120.594 119.950 -0.172 0.000 2.626 165 F HA 0.722 5.248 4.527 -0.002 0.000 0.311 165 F C 0.395 176.027 175.800 -0.281 0.000 1.088 165 F CA -0.261 57.501 58.000 -0.397 0.000 0.949 165 F CB 2.232 40.634 39.000 -0.998 0.000 1.322 165 F HN 0.376 nan 8.300 nan 0.000 0.461 166 S N 0.802 116.479 115.700 -0.039 0.000 2.600 166 S HA 0.829 5.298 4.470 -0.002 0.000 0.300 166 S C -1.093 173.499 174.600 -0.014 0.000 1.087 166 S CA -0.781 57.410 58.200 -0.014 0.000 0.965 166 S CB 1.606 64.786 63.200 -0.032 0.000 1.089 166 S HN 0.493 nan 8.310 nan 0.000 0.496 167 I N 2.175 122.762 120.570 0.029 0.000 2.312 167 I HA 0.466 4.635 4.170 -0.002 0.000 0.290 167 I C 1.030 177.185 176.117 0.062 0.000 1.008 167 I CA -0.787 60.557 61.300 0.073 0.000 1.226 167 I CB 1.405 39.486 38.000 0.135 0.000 1.371 167 I HN 0.922 nan 8.210 nan 0.000 0.468 168 A N 6.071 128.936 122.820 0.075 0.000 1.943 168 A HA 0.224 4.543 4.320 -0.002 0.000 0.213 168 A C 0.840 178.502 177.584 0.131 0.000 1.181 168 A CA 0.880 52.965 52.037 0.080 0.000 0.653 168 A CB 0.266 19.300 19.000 0.057 0.000 0.833 168 A HN 0.675 nan 8.150 nan 0.000 0.451 169 K N -0.984 119.507 120.400 0.151 0.000 2.525 169 K HA 0.502 4.821 4.320 -0.002 0.000 0.254 169 K C -1.173 175.531 176.600 0.173 0.000 0.934 169 K CA -0.521 55.877 56.287 0.185 0.000 0.802 169 K CB 2.498 35.108 32.500 0.184 0.000 1.295 169 K HN 0.273 nan 8.250 nan 0.000 0.433 170 R N 1.678 122.266 120.500 0.148 0.000 2.532 170 R HA 0.403 4.741 4.340 -0.002 0.000 0.297 170 R C -1.465 174.801 176.300 -0.057 0.000 0.984 170 R CA -0.304 55.830 56.100 0.056 0.000 0.884 170 R CB 1.856 32.187 30.300 0.051 0.000 1.182 170 R HN 0.509 nan 8.270 nan 0.000 0.442 171 T N 5.950 120.494 114.554 -0.017 0.000 2.809 171 T HA 0.449 4.798 4.350 -0.002 0.000 0.284 171 T C -0.501 174.104 174.700 -0.158 0.000 0.992 171 T CA -0.434 61.640 62.100 -0.043 0.000 0.957 171 T CB 0.741 69.694 68.868 0.142 0.000 0.942 171 T HN 0.402 nan 8.240 nan 0.000 0.439 172 I N 3.830 124.235 120.570 -0.275 0.000 2.339 172 I HA 0.374 4.543 4.170 -0.002 0.000 0.290 172 I C -0.310 175.663 176.117 -0.240 0.000 0.994 172 I CA -0.465 60.700 61.300 -0.225 0.000 1.191 172 I CB 1.193 38.993 38.000 -0.332 0.000 1.343 172 I HN 0.393 nan 8.210 nan 0.000 0.458 173 L N 6.959 128.093 121.223 -0.148 0.000 2.283 173 L HA 0.444 4.783 4.340 -0.002 0.000 0.281 173 L C -0.644 176.210 176.870 -0.028 0.000 1.033 173 L CA -0.632 54.125 54.840 -0.138 0.000 0.848 173 L CB 0.968 42.896 42.059 -0.218 0.000 1.226 173 L HN 0.413 nan 8.230 nan 0.000 0.429 174 L N 3.202 124.411 121.223 -0.022 0.000 2.312 174 L HA 0.300 4.638 4.340 -0.002 0.000 0.281 174 L C 0.185 177.046 176.870 -0.014 0.000 1.070 174 L CA 0.109 54.936 54.840 -0.021 0.000 0.805 174 L CB 1.031 43.055 42.059 -0.057 0.000 1.174 174 L HN 0.386 nan 8.230 nan 0.000 0.434 175 D N 6.072 126.449 120.400 -0.039 0.000 2.551 175 D HA 0.443 5.082 4.640 -0.002 0.000 0.223 175 D C -0.477 175.806 176.300 -0.028 0.000 1.144 175 D CA 0.347 54.324 54.000 -0.040 0.000 1.025 175 D CB 0.278 41.039 40.800 -0.065 0.000 1.085 175 D HN 0.582 nan 8.370 nan 0.000 0.506 176 A N 0.462 123.269 122.820 -0.022 0.000 2.565 176 A HA 0.404 4.722 4.320 -0.002 0.000 0.298 176 A C 0.733 178.313 177.584 -0.007 0.000 1.062 176 A CA -0.531 51.496 52.037 -0.017 0.000 0.723 176 A CB 1.062 20.059 19.000 -0.004 0.000 1.282 176 A HN 0.192 nan 8.150 nan 0.000 0.400 177 S N 0.834 116.527 115.700 -0.012 0.000 2.357 177 S HA 0.159 4.628 4.470 -0.002 0.000 0.209 177 S C 0.790 175.410 174.600 0.032 0.000 1.023 177 S CA 1.268 59.468 58.200 0.001 0.000 0.933 177 S CB -0.419 62.768 63.200 -0.022 0.000 0.897 177 S HN 0.855 nan 8.310 nan 0.000 0.529 178 T N 4.055 118.616 114.554 0.012 0.000 2.780 178 T HA 0.514 4.863 4.350 -0.002 0.000 0.294 178 T C -0.666 174.037 174.700 0.006 0.000 0.949 178 T CA -0.480 61.630 62.100 0.017 0.000 1.074 178 T CB 0.766 69.634 68.868 0.001 0.000 0.910 178 T HN 0.086 nan 8.240 nan 0.000 0.501 179 L N 4.340 125.572 121.223 0.016 0.000 2.418 179 L HA 0.193 4.532 4.340 -0.002 0.000 0.274 179 L C 1.253 178.116 176.870 -0.011 0.000 1.135 179 L CA 0.099 54.940 54.840 0.001 0.000 0.870 179 L CB 0.142 42.199 42.059 -0.004 0.000 1.154 179 L HN 0.683 nan 8.230 nan 0.000 0.462 180 L N 1.337 122.529 121.223 -0.052 0.000 2.599 180 L HA 0.083 4.421 4.340 -0.002 0.000 0.230 180 L C 1.059 177.877 176.870 -0.087 0.000 1.141 180 L CA 0.228 55.018 54.840 -0.084 0.000 0.877 180 L CB -0.286 41.694 42.059 -0.131 0.000 1.009 180 L HN 0.617 nan 8.230 nan 0.000 0.447 181 S N 0.414 116.092 115.700 -0.036 0.000 2.608 181 S HA 0.175 4.644 4.470 -0.002 0.000 0.291 181 S C 1.288 175.912 174.600 0.039 0.000 1.146 181 S CA -0.784 57.427 58.200 0.019 0.000 1.043 181 S CB 1.060 64.375 63.200 0.191 0.000 1.037 181 S HN 0.374 nan 8.310 nan 0.000 0.520 182 N N 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58.200 -0.133 0.000 0.925 185 S CB -0.066 63.087 63.200 -0.077 0.000 0.775 185 S HN 0.511 nan 8.310 nan 0.000 0.525 186 M N -0.314 119.089 119.600 -0.328 0.000 2.777 186 M HA 0.693 5.172 4.480 -0.002 0.000 0.307 186 M C -1.593 174.296 176.300 -0.686 0.000 1.228 186 M CA -1.227 53.809 55.300 -0.440 0.000 0.871 186 M CB 0.024 32.387 32.600 -0.395 0.000 1.721 186 M HN -0.023 nan 8.290 nan 0.000 0.487 187 F N 0.652 120.373 119.950 -0.382 0.000 2.450 187 F HA 0.686 5.212 4.527 -0.002 0.000 0.332 187 F C -0.568 175.002 175.800 -0.383 0.000 1.093 187 F CA -0.274 57.484 58.000 -0.404 0.000 1.003 187 F CB 1.426 39.979 39.000 -0.745 0.000 1.151 187 F HN 0.424 nan 8.300 nan 0.000 0.474 188 F N 0.000 119.987 119.950 0.062 0.000 2.286 188 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 188 F CA 0.000 57.943 58.000 -0.096 0.000 1.383 188 F CB 0.000 38.817 39.000 -0.306 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574