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_N 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 0.000 175.808 175.800 0.013 0.000 0.967 9 F CA 0.000 58.009 58.000 0.015 0.000 1.383 9 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 10 K N 1.411 121.962 120.400 0.252 0.000 2.237 10 K HA 0.190 4.508 4.320 -0.004 0.000 0.283 10 K C 0.675 177.326 176.600 0.084 0.000 1.080 10 K CA 0.070 56.492 56.287 0.224 0.000 0.965 10 K CB -0.015 32.649 32.500 0.272 0.000 1.098 10 K HN 0.765 nan 8.250 nan 0.000 0.434 11 T N -1.451 113.020 114.554 -0.138 0.000 3.244 11 T HA 0.160 4.508 4.350 -0.004 0.000 0.254 11 T C 0.760 175.259 174.700 -0.335 0.000 1.024 11 T CA -0.319 61.641 62.100 -0.234 0.000 0.920 11 T CB -0.569 68.130 68.868 -0.281 0.000 1.042 11 T HN 0.281 nan 8.240 nan 0.000 0.572 12 F N 1.180 121.133 119.950 0.005 0.000 2.731 12 F HA 0.343 4.868 4.527 -0.003 0.000 0.304 12 F C 2.113 177.957 175.800 0.073 0.000 1.133 12 F CA -0.429 57.588 58.000 0.027 0.000 1.380 12 F CB -0.043 38.990 39.000 0.055 0.000 1.079 12 F HN 0.189 nan 8.300 nan 0.000 0.550 13 E N -0.490 119.801 120.200 0.152 0.000 2.021 13 E HA -0.135 4.213 4.350 -0.004 0.000 0.189 13 E C -0.327 176.452 176.600 0.299 0.000 0.980 13 E CA 0.878 57.388 56.400 0.183 0.000 0.803 13 E CB -0.115 29.651 29.700 0.110 0.000 0.766 13 E HN 0.324 nan 8.360 nan 0.000 0.449 14 W N 1.247 122.579 121.300 0.054 0.000 3.080 14 W HA -0.126 4.532 4.660 -0.003 0.000 0.456 14 W C -1.984 174.556 176.519 0.035 0.000 1.850 14 W CA -0.627 56.742 57.345 0.040 0.000 0.460 14 W CB -1.334 28.152 29.460 0.044 0.000 2.859 14 W HN 0.116 nan 8.180 nan 0.000 0.417 15 P HA 0.153 nan 4.420 nan 0.000 0.269 15 P C 0.208 177.603 177.300 0.158 0.000 1.217 15 P CA 0.014 63.201 63.100 0.144 0.000 0.783 15 P CB 0.606 32.363 31.700 0.094 0.000 0.898 16 S N 0.664 116.431 115.700 0.111 0.000 2.566 16 S HA 0.001 4.468 4.470 -0.004 0.000 0.280 16 S C 0.533 175.187 174.600 0.091 0.000 1.343 16 S CA -0.330 57.928 58.200 0.096 0.000 1.036 16 S CB 0.097 63.344 63.200 0.079 0.000 0.866 16 S HN 0.397 nan 8.310 nan 0.000 0.526 17 K N 1.646 122.093 120.400 0.079 0.000 2.472 17 K HA 0.133 4.451 4.320 -0.004 0.000 0.280 17 K C 0.088 176.727 176.600 0.064 0.000 1.028 17 K CA -0.245 56.082 56.287 0.067 0.000 1.045 17 K CB 0.084 32.618 32.500 0.058 0.000 0.902 17 K HN 0.676 nan 8.250 nan 0.000 0.478 18 A N 3.786 126.640 122.820 0.057 0.000 2.454 18 A HA 0.369 4.687 4.320 -0.004 0.000 0.260 18 A C 0.029 177.637 177.584 0.039 0.000 1.106 18 A CA -0.127 51.938 52.037 0.047 0.000 0.780 18 A CB 0.417 19.442 19.000 0.042 0.000 1.044 18 A HN 0.871 nan 8.150 nan 0.000 0.498 19 A N 2.862 125.700 122.820 0.029 0.000 2.511 19 A HA 0.505 4.823 4.320 -0.004 0.000 0.242 19 A C 1.095 178.680 177.584 0.002 0.000 1.069 19 A CA 0.327 52.370 52.037 0.010 0.000 0.763 19 A CB -0.284 18.700 19.000 -0.026 0.000 1.001 19 A HN 1.696 nan 8.150 nan 0.000 0.498 20 G N 0.184 108.984 108.800 -0.000 0.000 2.716 20 G HA2 0.330 4.288 3.960 -0.004 0.000 0.251 20 G HA3 0.330 4.288 3.960 -0.004 0.000 0.251 20 G C 0.944 175.837 174.900 -0.012 0.000 1.224 20 G CA -0.388 44.712 45.100 0.000 0.000 0.891 20 G HN 0.723 nan 8.290 nan 0.000 0.561 21 L N -0.574 120.646 121.223 -0.004 0.000 2.017 21 L HA -0.090 4.248 4.340 -0.004 0.000 0.208 21 L C 2.955 179.817 176.870 -0.013 0.000 1.073 21 L CA 1.444 56.281 54.840 -0.004 0.000 0.745 21 L CB -0.392 41.670 42.059 0.005 0.000 0.894 21 L HN 0.525 nan 8.230 nan 0.000 0.432 22 E N 0.151 120.344 120.200 -0.011 0.000 2.058 22 E HA -0.258 4.090 4.350 -0.004 0.000 0.194 22 E C 1.943 178.520 176.600 -0.038 0.000 0.997 22 E CA 1.190 57.582 56.400 -0.013 0.000 0.801 22 E CB -0.317 29.381 29.700 -0.003 0.000 0.746 22 E HN 0.200 nan 8.360 nan 0.000 0.450 23 L N 0.588 121.772 121.223 -0.065 0.000 2.027 23 L HA -0.206 4.132 4.340 -0.004 0.000 0.206 23 L C 2.290 179.050 176.870 -0.183 0.000 1.074 23 L CA 1.756 56.507 54.840 -0.148 0.000 0.745 23 L CB -0.551 41.393 42.059 -0.191 0.000 0.898 23 L HN 0.076 nan 8.230 nan 0.000 0.433 24 Q N 0.028 119.756 119.800 -0.120 0.000 2.112 24 Q HA -0.288 4.050 4.340 -0.004 0.000 0.206 24 Q C 2.130 178.069 176.000 -0.102 0.000 0.987 24 Q CA 2.399 58.142 55.803 -0.100 0.000 0.858 24 Q CB -0.651 28.060 28.738 -0.045 0.000 0.905 24 Q HN 0.693 nan 8.270 nan 0.000 0.420 25 N N -0.664 117.994 118.700 -0.070 0.000 2.188 25 N HA -0.168 4.569 4.740 -0.004 0.000 0.184 25 N C 1.395 176.854 175.510 -0.085 0.000 1.018 25 N CA 1.258 54.276 53.050 -0.053 0.000 0.858 25 N CB 0.042 38.524 38.487 -0.010 0.000 0.989 25 N HN 0.408 nan 8.380 nan 0.000 0.426 26 E N 0.253 120.400 120.200 -0.088 0.000 2.047 26 E HA -0.125 4.222 4.350 -0.004 0.000 0.191 26 E C 2.048 178.509 176.600 -0.231 0.000 0.987 26 E CA 0.942 57.316 56.400 -0.044 0.000 0.799 26 E CB 0.030 29.784 29.700 0.090 0.000 0.752 26 E HN 0.337 nan 8.360 nan 0.000 0.449 27 I N 1.406 121.695 120.570 -0.468 0.000 2.315 27 I HA -0.229 3.939 4.170 -0.004 0.000 0.248 27 I C 2.164 178.021 176.117 -0.434 0.000 1.117 27 I CA 1.244 62.139 61.300 -0.674 0.000 1.404 27 I CB -0.105 37.502 38.000 -0.655 0.000 1.071 27 I HN 0.066 nan 8.210 nan 0.000 0.419 28 E N 0.023 120.031 120.200 -0.320 0.000 2.031 28 E HA -0.245 4.103 4.350 -0.004 0.000 0.193 28 E C 2.189 178.312 176.600 -0.796 0.000 0.994 28 E CA 1.018 57.128 56.400 -0.485 0.000 0.800 28 E CB -0.078 29.387 29.700 -0.392 0.000 0.752 28 E HN 0.411 nan 8.360 nan 0.000 0.447 29 Q N -0.193 119.362 119.800 -0.408 0.000 2.226 29 Q HA -0.158 4.179 4.340 -0.004 0.000 0.204 29 Q C 1.967 177.925 176.000 -0.069 0.000 0.975 29 Q CA 0.894 56.596 55.803 -0.168 0.000 0.866 29 Q CB -0.338 28.402 28.738 0.004 0.000 0.915 29 Q HN 0.295 nan 8.270 nan 0.000 0.440 30 F N 0.362 120.161 119.950 -0.251 0.000 2.075 30 F HA -0.268 4.257 4.527 -0.003 0.000 0.297 30 F C 1.824 177.535 175.800 -0.149 0.000 1.113 30 F CA 1.312 59.182 58.000 -0.216 0.000 1.218 30 F CB -0.446 38.292 39.000 -0.436 0.000 0.984 30 F HN -0.023 nan 8.300 nan 0.000 0.472 31 Y N -0.438 119.706 120.300 -0.261 0.000 2.181 31 Y HA -0.244 4.304 4.550 -0.004 0.000 0.288 31 Y C 2.439 178.280 175.900 -0.099 0.000 1.146 31 Y CA 1.525 59.476 58.100 -0.249 0.000 1.164 31 Y CB -1.405 36.982 38.460 -0.120 0.000 0.982 31 Y HN 0.133 nan 8.280 nan 0.000 0.515 32 Y N -0.405 119.932 120.300 0.062 0.000 2.181 32 Y HA -0.165 4.383 4.550 -0.003 0.000 0.288 32 Y C 2.422 178.282 175.900 -0.068 0.000 1.146 32 Y CA 0.799 58.904 58.100 0.008 0.000 1.164 32 Y CB -0.959 37.516 38.460 0.025 0.000 0.982 32 Y HN 0.061 nan 8.280 nan 0.000 0.515 33 R N -0.086 120.440 120.500 0.044 0.000 2.090 33 R HA -0.112 4.225 4.340 -0.004 0.000 0.228 33 R C 2.209 178.431 176.300 -0.131 0.000 1.110 33 R CA 0.989 57.059 56.100 -0.051 0.000 0.973 33 R CB -0.239 30.039 30.300 -0.036 0.000 0.869 33 R HN 0.396 nan 8.270 nan 0.000 0.440 34 E N 1.078 121.139 120.200 -0.231 0.000 2.031 34 E HA -0.197 4.151 4.350 -0.004 0.000 0.193 34 E C 1.906 178.437 176.600 -0.115 0.000 0.994 34 E CA 1.349 57.640 56.400 -0.182 0.000 0.800 34 E CB -0.017 29.485 29.700 -0.330 0.000 0.752 34 E HN 0.313 nan 8.360 nan 0.000 0.447 35 A N 1.057 123.803 122.820 -0.122 0.000 1.940 35 A HA -0.253 4.065 4.320 -0.004 0.000 0.219 35 A C 2.109 179.569 177.584 -0.207 0.000 1.176 35 A CA 1.786 53.703 52.037 -0.200 0.000 0.631 35 A CB -0.619 18.367 19.000 -0.024 0.000 0.814 35 A HN 0.410 nan 8.150 nan 0.000 0.446 36 Q N -0.540 119.145 119.800 -0.191 0.000 2.119 36 Q HA -0.088 4.249 4.340 -0.004 0.000 0.201 36 Q C 1.938 177.654 176.000 -0.473 0.000 0.972 36 Q CA 1.210 56.794 55.803 -0.366 0.000 0.847 36 Q CB -0.191 28.350 28.738 -0.328 0.000 0.903 36 Q HN 0.716 nan 8.270 nan 0.000 0.433 37 L N 0.047 121.108 121.223 -0.270 0.000 2.056 37 L HA -0.183 4.155 4.340 -0.004 0.000 0.207 37 L C 2.318 179.037 176.870 -0.252 0.000 1.078 37 L CA 0.802 55.529 54.840 -0.189 0.000 0.749 37 L CB -0.313 41.731 42.059 -0.024 0.000 0.901 37 L HN 0.296 nan 8.230 nan 0.000 0.433 38 L N -0.470 120.549 121.223 -0.340 0.000 2.141 38 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 38 L C 1.999 178.740 176.870 -0.216 0.000 1.094 38 L CA 0.903 55.489 54.840 -0.423 0.000 0.763 38 L CB -0.473 41.177 42.059 -0.681 0.000 0.908 38 L HN 0.281 nan 8.230 nan 0.000 0.437 39 D N -1.373 118.959 120.400 -0.112 0.000 2.234 39 D HA -0.106 4.532 4.640 -0.004 0.000 0.205 39 D C 1.757 178.148 176.300 0.151 0.000 0.962 39 D CA 1.125 55.168 54.000 0.072 0.000 0.855 39 D CB -0.085 40.797 40.800 0.137 0.000 0.951 39 D HN 0.473 nan 8.370 nan 0.000 0.500 40 H N 0.026 119.017 119.070 -0.131 0.000 2.539 40 H HA 0.280 4.834 4.556 -0.004 0.000 0.269 40 H C 0.176 175.373 175.328 -0.218 0.000 0.980 40 H CA -0.221 55.750 56.048 -0.128 0.000 1.152 40 H CB 0.517 30.223 29.762 -0.093 0.000 1.407 40 H HN -0.075 nan 8.280 nan 0.000 0.564 41 R N -0.281 120.050 120.500 -0.282 0.000 3.776 41 R HA -0.143 4.194 4.340 -0.004 0.000 0.312 41 R C 0.026 175.914 176.300 -0.687 0.000 1.181 41 R CA 0.324 55.968 56.100 -0.761 0.000 0.836 41 R CB -1.918 28.144 30.300 -0.396 0.000 1.324 41 R HN 0.264 nan 8.270 nan 0.000 0.501 42 A N 0.577 123.169 122.820 -0.380 0.000 3.026 42 A HA 0.248 4.566 4.320 -0.004 0.000 0.272 42 A C 0.819 178.348 177.584 -0.092 0.000 1.782 42 A CA -0.203 51.738 52.037 -0.160 0.000 1.451 42 A CB -0.541 18.430 19.000 -0.047 0.000 1.081 42 A HN 0.442 nan 8.150 nan 0.000 0.611 43 Y N 0.199 120.531 120.300 0.053 0.000 2.263 43 Y HA -0.171 4.377 4.550 -0.004 0.000 0.292 43 Y C 2.159 178.136 175.900 0.129 0.000 1.130 43 Y CA 1.574 59.709 58.100 0.058 0.000 1.179 43 Y CB 0.093 38.551 38.460 -0.003 0.000 0.998 43 Y HN 0.578 nan 8.280 nan 0.000 0.532 44 E N 0.354 120.694 120.200 0.233 0.000 2.072 44 E HA -0.159 4.189 4.350 -0.004 0.000 0.191 44 E C 2.337 179.065 176.600 0.212 0.000 0.985 44 E CA 1.124 57.643 56.400 0.197 0.000 0.801 44 E CB -0.360 29.417 29.700 0.128 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.452 45 A N 0.284 123.200 122.820 0.161 0.000 1.902 45 A HA -0.189 4.129 4.320 -0.004 0.000 0.217 45 A C 2.021 179.689 177.584 0.140 0.000 1.181 45 A CA 1.417 53.527 52.037 0.123 0.000 0.623 45 A CB -1.083 17.968 19.000 0.084 0.000 0.818 45 A HN 0.519 nan 8.150 nan 0.000 0.443 46 W N -0.361 120.939 121.300 -0.001 0.000 2.355 46 W HA -0.205 4.453 4.660 -0.003 0.000 0.309 46 W C 1.793 178.312 176.519 0.001 0.000 1.206 46 W CA 1.858 59.184 57.345 -0.032 0.000 1.284 46 W CB -0.542 28.874 29.460 -0.073 0.000 1.145 46 W HN 0.344 nan 8.180 nan 0.000 0.502 47 F N 1.393 121.295 119.950 -0.080 0.000 2.202 47 F HA -0.143 4.381 4.527 -0.004 0.000 0.301 47 F C 2.244 177.906 175.800 -0.230 0.000 1.082 47 F CA 2.201 60.031 58.000 -0.283 0.000 1.313 47 F CB -0.875 38.064 39.000 -0.101 0.000 1.024 47 F HN -0.069 nan 8.300 nan 0.000 0.495 48 A N 0.001 122.761 122.820 -0.099 0.000 2.125 48 A HA -0.102 4.216 4.320 -0.004 0.000 0.219 48 A C 2.149 179.611 177.584 -0.203 0.000 1.156 48 A CA 1.401 53.365 52.037 -0.122 0.000 0.671 48 A CB -1.017 17.985 19.000 0.003 0.000 0.794 48 A HN 0.509 nan 8.150 nan 0.000 0.459 49 L N -0.734 120.314 121.223 -0.291 0.000 2.446 49 L HA 0.143 4.480 4.340 -0.004 0.000 0.219 49 L C 0.148 176.855 176.870 -0.272 0.000 1.116 49 L CA -0.116 54.593 54.840 -0.218 0.000 0.844 49 L CB -0.255 41.676 42.059 -0.213 0.000 0.970 49 L HN 0.272 nan 8.230 nan 0.000 0.457 50 L N 0.317 121.253 121.223 -0.479 0.000 2.331 50 L HA 0.156 4.493 4.340 -0.004 0.000 0.278 50 L C -0.127 176.600 176.870 -0.239 0.000 1.106 50 L CA -0.483 54.121 54.840 -0.393 0.000 0.824 50 L CB 0.555 42.267 42.059 -0.579 0.000 1.142 50 L HN -0.046 nan 8.230 nan 0.000 0.443 51 D N 1.510 121.825 120.400 -0.142 0.000 2.378 51 D HA 0.006 4.644 4.640 -0.004 0.000 0.238 51 D C 0.957 177.171 176.300 -0.143 0.000 1.180 51 D CA 0.220 54.140 54.000 -0.133 0.000 0.895 51 D CB 0.932 41.671 40.800 -0.101 0.000 1.192 51 D HN 0.389 nan 8.370 nan 0.000 0.438 52 K N 0.349 120.580 120.400 -0.283 0.000 2.283 52 K HA -0.099 4.218 4.320 -0.004 0.000 0.202 52 K C 0.425 176.870 176.600 -0.257 0.000 1.048 52 K CA 1.055 57.039 56.287 -0.506 0.000 0.948 52 K CB 0.073 32.278 32.500 -0.492 0.000 0.742 52 K HN 0.459 nan 8.250 nan 0.000 0.458 53 D N 0.273 120.565 120.400 -0.180 0.000 2.491 53 D HA 0.016 4.654 4.640 -0.004 0.000 0.228 53 D C 0.085 176.229 176.300 -0.261 0.000 1.183 53 D CA -0.500 53.387 54.000 -0.188 0.000 0.827 53 D CB -0.531 40.198 40.800 -0.118 0.000 0.989 53 D HN -0.008 nan 8.370 nan 0.000 0.494 54 I N 1.501 121.971 120.570 -0.167 0.000 2.775 54 I HA 0.017 4.185 4.170 -0.004 0.000 0.290 54 I C -0.480 175.498 176.117 -0.232 0.000 1.203 54 I CA 0.426 61.667 61.300 -0.099 0.000 1.433 54 I CB 0.234 38.237 38.000 0.004 0.000 1.354 54 I HN 0.123 nan 8.210 nan 0.000 0.579 55 H N 7.606 126.763 119.070 0.144 0.000 2.762 55 H HA 0.189 4.742 4.556 -0.004 0.000 0.310 55 H C -1.493 173.987 175.328 0.253 0.000 1.004 55 H CA -0.387 55.763 56.048 0.171 0.000 1.267 55 H CB 0.801 30.616 29.762 0.087 0.000 1.437 55 H HN 0.604 nan 8.280 nan 0.000 0.498 56 Y N 4.666 125.140 120.300 0.291 0.000 2.504 56 Y HA 0.246 4.794 4.550 -0.004 0.000 0.339 56 Y C -1.449 174.689 175.900 0.395 0.000 0.974 56 Y CA -0.902 57.365 58.100 0.279 0.000 1.232 56 Y CB 0.228 38.818 38.460 0.217 0.000 1.108 56 Y HN 0.412 nan 8.280 nan 0.000 0.509 57 F N 7.703 127.654 119.950 0.002 0.000 2.518 57 F HA 0.563 5.088 4.527 -0.003 0.000 0.323 57 F C -1.296 174.518 175.800 0.023 0.000 1.129 57 F CA -1.492 56.560 58.000 0.087 0.000 0.920 57 F CB 1.556 40.598 39.000 0.070 0.000 1.160 57 F HN 0.454 nan 8.300 nan 0.000 0.440 58 M N 10.096 129.488 119.600 -0.347 0.000 2.007 58 M HA 0.404 4.881 4.480 -0.004 0.000 0.285 58 M C -2.840 173.144 176.300 -0.526 0.000 0.893 58 M CA -1.961 53.137 55.300 -0.337 0.000 0.925 58 M CB 1.443 34.099 32.600 0.094 0.000 1.568 58 M HN 0.259 nan 8.290 nan 0.000 0.414 59 P HA 0.177 nan 4.420 nan 0.000 0.274 59 P C -0.844 176.368 177.300 -0.146 0.000 1.237 59 P CA -0.260 62.525 63.100 -0.526 0.000 0.793 59 P CB 0.786 32.280 31.700 -0.343 0.000 0.977 60 L N 1.335 122.447 121.223 -0.185 0.000 2.439 60 L HA 0.309 4.647 4.340 -0.004 0.000 0.269 60 L C 1.312 178.203 176.870 0.035 0.000 1.179 60 L CA 0.052 54.801 54.840 -0.151 0.000 0.828 60 L CB -0.120 41.814 42.059 -0.208 0.000 1.106 60 L HN 0.390 nan 8.230 nan 0.000 0.467 61 R N 0.593 121.109 120.500 0.028 0.000 2.599 61 R HA 0.571 4.909 4.340 -0.004 0.000 0.295 61 R C -0.799 175.438 176.300 -0.105 0.000 0.963 61 R CA -0.395 55.629 56.100 -0.128 0.000 0.883 61 R CB 1.912 32.125 30.300 -0.144 0.000 1.171 61 R HN 0.832 nan 8.270 nan 0.000 0.450 62 T N -0.269 114.190 114.554 -0.159 0.000 2.916 62 T HA 0.429 4.777 4.350 -0.004 0.000 0.292 62 T C -0.572 174.068 174.700 -0.099 0.000 1.064 62 T CA -1.112 60.931 62.100 -0.094 0.000 1.011 62 T CB 1.414 70.242 68.868 -0.067 0.000 1.152 62 T HN 0.415 nan 8.240 nan 0.000 0.510 63 N N 2.441 121.104 118.700 -0.062 0.000 2.406 63 N HA 0.352 5.089 4.740 -0.004 0.000 0.251 63 N C -0.490 174.994 175.510 -0.042 0.000 1.069 63 N CA -0.511 52.508 53.050 -0.052 0.000 0.947 63 N CB 0.720 39.186 38.487 -0.035 0.000 1.111 63 N HN 0.408 nan 8.380 nan 0.000 0.497 64 R N 1.474 121.948 120.500 -0.043 0.000 2.750 64 R HA 0.451 4.789 4.340 -0.004 0.000 0.281 64 R C 0.289 176.577 176.300 -0.019 0.000 0.972 64 R CA -0.845 55.238 56.100 -0.028 0.000 0.912 64 R CB 1.272 31.554 30.300 -0.030 0.000 1.187 64 R HN 0.378 nan 8.270 nan 0.000 0.464 65 M N 2.235 121.829 119.600 -0.010 0.000 2.252 65 M HA 0.094 4.572 4.480 -0.004 0.000 0.333 65 M C 1.930 178.231 176.300 0.002 0.000 1.111 65 M CA 0.153 55.451 55.300 -0.003 0.000 1.140 65 M CB -0.094 32.506 32.600 -0.000 0.000 1.538 65 M HN 0.589 nan 8.290 nan 0.000 0.448 66 I N 1.827 122.401 120.570 0.007 0.000 2.185 66 I HA -0.394 3.774 4.170 -0.004 0.000 0.246 66 I C 2.359 178.489 176.117 0.023 0.000 1.088 66 I CA 1.801 63.112 61.300 0.017 0.000 1.347 66 I CB -0.439 37.574 38.000 0.023 0.000 1.041 66 I HN 0.711 nan 8.210 nan 0.000 0.415 67 R N 1.182 121.693 120.500 0.018 0.000 2.193 67 R HA -0.110 4.228 4.340 -0.004 0.000 0.229 67 R C 0.959 177.271 176.300 0.019 0.000 1.110 67 R CA 1.353 57.464 56.100 0.018 0.000 0.988 67 R CB -0.453 29.855 30.300 0.013 0.000 0.871 67 R HN 0.411 nan 8.270 nan 0.000 0.458 68 E N 0.352 120.561 120.200 0.015 0.000 2.736 68 E HA 0.134 4.482 4.350 -0.004 0.000 0.208 68 E C 0.796 177.405 176.600 0.015 0.000 0.996 68 E CA -0.167 56.242 56.400 0.015 0.000 1.104 68 E CB 1.207 30.912 29.700 0.008 0.000 1.111 68 E HN 0.554 nan 8.360 nan 0.000 0.455 69 G N 1.824 110.637 108.800 0.022 0.000 2.471 69 G HA2 -0.264 3.694 3.960 -0.004 0.000 0.219 69 G HA3 -0.264 3.694 3.960 -0.004 0.000 0.219 69 G C 1.431 176.354 174.900 0.038 0.000 1.125 69 G CA 0.444 45.558 45.100 0.022 0.000 0.775 69 G HN 0.305 nan 8.290 nan 0.000 0.548 70 E N 0.763 120.993 120.200 0.049 0.000 2.409 70 E HA -0.061 4.287 4.350 -0.004 0.000 0.198 70 E C 1.643 178.284 176.600 0.069 0.000 1.024 70 E CA 0.461 56.901 56.400 0.067 0.000 0.861 70 E CB -0.329 29.406 29.700 0.059 0.000 0.788 70 E HN 0.480 nan 8.360 nan 0.000 0.521 71 L N 0.700 121.949 121.223 0.043 0.000 2.818 71 L HA 0.230 4.568 4.340 -0.004 0.000 0.243 71 L C 2.157 179.031 176.870 0.006 0.000 1.185 71 L CA -0.139 54.722 54.840 0.036 0.000 0.988 71 L CB 0.085 42.157 42.059 0.022 0.000 1.292 71 L HN 0.045 nan 8.230 nan 0.000 0.519 72 E N 0.611 120.796 120.200 -0.025 0.000 2.077 72 E HA -0.149 4.199 4.350 -0.004 0.000 0.193 72 E C -0.166 176.273 176.600 -0.267 0.000 0.989 72 E CA 1.213 57.507 56.400 -0.178 0.000 0.800 72 E CB 0.252 29.788 29.700 -0.274 0.000 0.746 72 E HN 0.330 nan 8.360 nan 0.000 0.452 73 Y N 0.319 120.634 120.300 0.024 0.000 2.457 73 Y HA 0.173 4.721 4.550 -0.004 0.000 0.333 73 Y C 0.376 176.298 175.900 0.036 0.000 1.119 73 Y CA -0.961 57.154 58.100 0.025 0.000 1.143 73 Y CB 1.626 40.110 38.460 0.040 0.000 1.230 73 Y HN -0.098 nan 8.280 nan 0.000 0.469 74 S N 0.720 116.542 115.700 0.203 0.000 2.562 74 S HA 0.467 4.934 4.470 -0.004 0.000 0.281 74 S C 0.512 175.237 174.600 0.207 0.000 1.333 74 S CA -0.476 57.813 58.200 0.149 0.000 1.052 74 S CB 0.738 63.994 63.200 0.094 0.000 0.884 74 S HN 0.938 nan 8.310 nan 0.000 0.506 75 G N 0.903 109.793 108.800 0.150 0.000 2.611 75 G HA2 0.230 4.187 3.960 -0.004 0.000 0.273 75 G HA3 0.230 4.187 3.960 -0.004 0.000 0.273 75 G C 0.626 175.601 174.900 0.125 0.000 1.305 75 G CA -0.076 45.099 45.100 0.126 0.000 1.010 75 G HN 0.891 nan 8.290 nan 0.000 0.509 76 D N -1.348 119.064 120.400 0.020 0.000 2.363 76 D HA -0.073 4.565 4.640 -0.004 0.000 0.220 76 D C 1.212 177.485 176.300 -0.045 0.000 0.994 76 D CA 0.571 54.514 54.000 -0.095 0.000 0.890 76 D CB 0.216 40.899 40.800 -0.196 0.000 0.906 76 D HN 0.289 nan 8.370 nan 0.000 0.530 77 Q N 0.340 120.143 119.800 0.005 0.000 2.247 77 Q HA 0.141 4.479 4.340 -0.004 0.000 0.211 77 Q C -0.269 175.753 176.000 0.038 0.000 0.861 77 Q CA 0.078 55.890 55.803 0.014 0.000 0.949 77 Q CB 0.809 29.552 28.738 0.009 0.000 1.115 77 Q HN 0.344 nan 8.270 nan 0.000 0.507 78 D N 0.077 120.515 120.400 0.064 0.000 2.432 78 D HA 0.278 4.916 4.640 -0.004 0.000 0.258 78 D C 0.507 176.855 176.300 0.080 0.000 1.146 78 D CA -0.533 53.507 54.000 0.066 0.000 1.015 78 D CB 1.159 42.002 40.800 0.071 0.000 1.107 78 D HN -0.066 nan 8.370 nan 0.000 0.529 79 L N 0.219 121.469 121.223 0.045 0.000 2.473 79 L HA 0.402 4.740 4.340 -0.004 0.000 0.268 79 L C 0.492 177.365 176.870 0.006 0.000 1.215 79 L CA 0.085 54.940 54.840 0.025 0.000 0.823 79 L CB 0.444 42.492 42.059 -0.017 0.000 1.099 79 L HN 0.459 nan 8.230 nan 0.000 0.483 80 A N 0.197 123.002 122.820 -0.026 0.000 2.524 80 A HA 0.446 4.764 4.320 -0.004 0.000 0.289 80 A C 0.200 177.634 177.584 -0.249 0.000 1.248 80 A CA -0.577 51.374 52.037 -0.145 0.000 0.712 80 A CB 0.901 19.922 19.000 0.035 0.000 1.312 80 A HN 0.792 nan 8.150 nan 0.000 0.441 81 H N -1.089 117.901 119.070 -0.133 0.000 2.431 81 H HA 0.271 4.825 4.556 -0.004 0.000 0.295 81 H C -0.638 174.397 175.328 -0.488 0.000 1.038 81 H CA 1.233 57.105 56.048 -0.294 0.000 1.360 81 H CB 0.163 29.745 29.762 -0.301 0.000 1.433 81 H HN 0.443 nan 8.280 nan 0.000 0.536 82 F N 0.251 120.294 119.950 0.156 0.000 2.578 82 F HA 0.300 4.825 4.527 -0.004 0.000 0.311 82 F C -0.670 175.320 175.800 0.317 0.000 1.094 82 F CA -0.987 57.164 58.000 0.250 0.000 0.923 82 F CB 2.657 41.877 39.000 0.366 0.000 1.230 82 F HN -0.213 nan 8.300 nan 0.000 0.450 83 D N 2.417 123.166 120.400 0.582 0.000 2.445 83 D HA 0.195 4.832 4.640 -0.004 0.000 0.236 83 D C -1.246 175.320 176.300 0.443 0.000 1.315 83 D CA -0.194 54.144 54.000 0.564 0.000 0.924 83 D CB 0.641 41.716 40.800 0.457 0.000 1.447 83 D HN 0.351 nan 8.370 nan 0.000 0.532 84 E N 0.624 121.119 120.200 0.492 0.000 2.277 84 E HA 0.586 4.934 4.350 -0.004 0.000 0.266 84 E C 0.190 176.990 176.600 0.334 0.000 0.901 84 E CA -0.727 55.911 56.400 0.396 0.000 0.782 84 E CB 1.835 31.772 29.700 0.396 0.000 1.228 84 E HN 0.403 nan 8.360 nan 0.000 0.424 85 T N -2.929 111.770 114.554 0.242 0.000 2.910 85 T HA 0.234 4.582 4.350 -0.004 0.000 0.287 85 T C 1.066 175.873 174.700 0.178 0.000 1.050 85 T CA -0.603 61.591 62.100 0.156 0.000 1.011 85 T CB 1.367 70.316 68.868 0.135 0.000 1.195 85 T HN 0.525 nan 8.240 nan 0.000 0.540 86 H N 0.183 119.283 119.070 0.050 0.000 2.357 86 H HA -0.173 4.381 4.556 -0.003 0.000 0.296 86 H C 1.850 177.330 175.328 0.253 0.000 1.108 86 H CA 2.724 58.841 56.048 0.116 0.000 1.273 86 H CB 0.137 29.903 29.762 0.006 0.000 1.367 86 H HN 0.918 nan 8.280 nan 0.000 0.498 87 E N -0.333 120.027 120.200 0.267 0.000 2.072 87 E HA -0.126 4.222 4.350 -0.004 0.000 0.191 87 E C 2.276 178.992 176.600 0.194 0.000 0.985 87 E CA 1.972 58.499 56.400 0.212 0.000 0.801 87 E CB 0.033 29.824 29.700 0.151 0.000 0.750 87 E HN 0.599 nan 8.360 nan 0.000 0.452 88 T N -1.190 113.469 114.554 0.175 0.000 2.904 88 T HA -0.100 4.248 4.350 -0.004 0.000 0.267 88 T C 1.902 176.686 174.700 0.140 0.000 1.059 88 T CA 0.851 63.045 62.100 0.157 0.000 1.137 88 T CB -0.073 68.899 68.868 0.174 0.000 0.879 88 T HN 0.028 nan 8.240 nan 0.000 0.467 89 M N 0.441 120.134 119.600 0.155 0.000 2.117 89 M HA 0.052 4.530 4.480 -0.004 0.000 0.262 89 M C 2.196 178.459 176.300 -0.062 0.000 1.065 89 M CA 1.317 56.692 55.300 0.124 0.000 1.114 89 M CB -1.259 31.466 32.600 0.209 0.000 1.361 89 M HN 0.418 nan 8.290 nan 0.000 0.408 90 Y N 1.000 121.137 120.300 -0.273 0.000 2.165 90 Y HA -0.177 4.371 4.550 -0.004 0.000 0.286 90 Y C 2.255 177.950 175.900 -0.341 0.000 1.155 90 Y CA 2.020 59.740 58.100 -0.634 0.000 1.164 90 Y CB -0.786 37.447 38.460 -0.378 0.000 0.978 90 Y HN 0.247 nan 8.280 nan 0.000 0.513 91 G N -0.046 108.668 108.800 -0.142 0.000 2.422 91 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.218 91 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.218 91 G C 1.744 176.540 174.900 -0.172 0.000 1.146 91 G CA 0.808 45.817 45.100 -0.152 0.000 0.769 91 G HN 0.383 nan 8.290 nan 0.000 0.547 92 R N -0.265 120.186 120.500 -0.083 0.000 2.096 92 R HA 0.023 4.360 4.340 -0.004 0.000 0.235 92 R C 2.388 178.657 176.300 -0.051 0.000 1.127 92 R CA 0.893 56.998 56.100 0.009 0.000 0.968 92 R CB -0.269 30.153 30.300 0.203 0.000 0.861 92 R HN 0.280 nan 8.270 nan 0.000 0.440 93 I N 0.475 120.900 120.570 -0.242 0.000 2.439 93 I HA -0.161 4.007 4.170 -0.004 0.000 0.251 93 I C 2.336 178.214 176.117 -0.398 0.000 1.139 93 I CA 1.072 62.156 61.300 -0.360 0.000 1.438 93 I CB -0.669 36.982 38.000 -0.583 0.000 1.085 93 I HN 0.091 nan 8.210 nan 0.000 0.427 94 R N 1.633 121.831 120.500 -0.505 0.000 2.073 94 R HA -0.200 4.138 4.340 -0.004 0.000 0.234 94 R C 2.346 178.486 176.300 -0.266 0.000 1.134 94 R CA 1.751 57.592 56.100 -0.430 0.000 0.952 94 R CB -0.202 29.820 30.300 -0.464 0.000 0.850 94 R HN 0.279 nan 8.270 nan 0.000 0.433 95 K N -0.525 119.740 120.400 -0.225 0.000 2.025 95 K HA -0.073 4.245 4.320 -0.004 0.000 0.207 95 K C 1.856 178.333 176.600 -0.205 0.000 1.049 95 K CA 1.451 57.623 56.287 -0.192 0.000 0.933 95 K CB -0.251 32.159 32.500 -0.150 0.000 0.714 95 K HN 0.135 nan 8.250 nan 0.000 0.438 96 V N 1.722 121.505 119.914 -0.217 0.000 2.515 96 V HA -0.163 3.955 4.120 -0.004 0.000 0.250 96 V C 1.956 177.918 176.094 -0.220 0.000 1.058 96 V CA 2.368 64.497 62.300 -0.284 0.000 1.064 96 V CB -0.353 31.200 31.823 -0.450 0.000 0.675 96 V HN 0.776 nan 8.190 nan 0.000 0.461 97 T N -2.958 111.500 114.554 -0.161 0.000 3.100 97 T HA 0.093 4.441 4.350 -0.004 0.000 0.253 97 T C 1.044 175.697 174.700 -0.078 0.000 1.118 97 T CA 0.713 62.786 62.100 -0.045 0.000 1.058 97 T CB -0.070 68.785 68.868 -0.022 0.000 0.953 97 T HN 0.374 nan 8.240 nan 0.000 0.515 98 S N 2.345 117.961 115.700 -0.140 0.000 2.545 98 S HA 0.191 4.658 4.470 -0.004 0.000 0.275 98 S C 1.011 175.493 174.600 -0.198 0.000 1.299 98 S CA -0.575 57.525 58.200 -0.166 0.000 1.048 98 S CB 0.582 63.657 63.200 -0.209 0.000 0.938 98 S HN 0.498 nan 8.310 nan 0.000 0.496 99 D N 3.175 123.467 120.400 -0.179 0.000 2.349 99 D HA -0.072 4.566 4.640 -0.004 0.000 0.224 99 D C 1.376 177.433 176.300 -0.404 0.000 1.029 99 D CA 0.567 54.457 54.000 -0.184 0.000 0.879 99 D CB -0.405 40.352 40.800 -0.072 0.000 0.906 99 D HN 0.377 nan 8.370 nan 0.000 0.528 100 V N -3.088 116.480 119.914 -0.577 0.000 3.444 100 V HA 0.487 4.605 4.120 -0.004 0.000 0.308 100 V C 1.021 176.238 176.094 -1.462 0.000 1.371 100 V CA -0.167 61.441 62.300 -1.154 0.000 1.141 100 V CB -0.059 31.442 31.823 -0.537 0.000 1.037 100 V HN 0.104 nan 8.190 nan 0.000 0.433 101 G N 0.004 108.272 108.800 -0.887 0.000 2.546 101 G HA2 0.360 4.318 3.960 -0.004 0.000 0.320 101 G HA3 0.360 4.318 3.960 -0.004 0.000 0.320 101 G C 0.096 174.722 174.900 -0.458 0.000 0.984 101 G CA -0.532 44.198 45.100 -0.617 0.000 1.183 101 G HN 0.581 nan 8.290 nan 0.000 0.443 102 W N 2.279 123.566 121.300 -0.021 0.000 2.467 102 W HA 0.071 4.729 4.660 -0.004 0.000 0.275 102 W C 2.335 178.844 176.519 -0.018 0.000 1.239 102 W CA 0.413 57.749 57.345 -0.015 0.000 1.266 102 W CB 0.187 29.640 29.460 -0.012 0.000 1.112 102 W HN 0.582 nan 8.180 nan 0.000 0.576 103 A N 0.399 123.294 122.820 0.125 0.000 2.019 103 A HA -0.131 4.187 4.320 -0.004 0.000 0.219 103 A C 1.562 179.164 177.584 0.030 0.000 1.164 103 A CA 1.390 53.465 52.037 0.062 0.000 0.644 103 A CB -0.220 18.786 19.000 0.010 0.000 0.805 103 A HN 0.148 nan 8.150 nan 0.000 0.449 104 E N -0.723 119.480 120.200 0.004 0.000 2.887 104 E HA 0.139 4.486 4.350 -0.004 0.000 0.206 104 E C -1.050 175.567 176.600 0.028 0.000 0.983 104 E CA -0.124 56.279 56.400 0.006 0.000 1.141 104 E CB 0.104 29.781 29.700 -0.038 0.000 1.061 104 E HN 0.431 nan 8.360 nan 0.000 0.468 105 N N 1.633 120.370 118.700 0.062 0.000 2.607 105 N HA 0.252 4.989 4.740 -0.004 0.000 0.271 105 N C -2.916 172.696 175.510 0.171 0.000 1.142 105 N CA -1.627 51.479 53.050 0.094 0.000 0.810 105 N CB 1.393 39.907 38.487 0.045 0.000 1.306 105 N HN -0.226 nan 8.380 nan 0.000 0.536 106 P HA 0.284 nan 4.420 nan 0.000 0.269 106 P C -2.562 174.779 177.300 0.069 0.000 1.209 106 P CA -0.781 62.367 63.100 0.080 0.000 0.776 106 P CB 0.125 31.864 31.700 0.064 0.000 0.876 107 P HA 0.111 nan 4.420 nan 0.000 0.272 107 P C -0.229 177.107 177.300 0.060 0.000 1.230 107 P CA 0.050 63.193 63.100 0.072 0.000 0.788 107 P CB 0.472 32.223 31.700 0.084 0.000 0.949 108 S N 0.849 116.587 115.700 0.062 0.000 2.681 108 S HA 0.399 4.867 4.470 -0.004 0.000 0.270 108 S C 0.140 174.774 174.600 0.057 0.000 1.209 108 S CA -0.627 57.602 58.200 0.048 0.000 0.988 108 S CB 0.331 63.550 63.200 0.032 0.000 1.006 108 S HN 0.284 nan 8.310 nan 0.000 0.558 109 R N 1.510 122.044 120.500 0.057 0.000 2.320 109 R HA 0.390 4.728 4.340 -0.004 0.000 0.319 109 R C -0.643 175.714 176.300 0.095 0.000 0.969 109 R CA -0.380 55.764 56.100 0.074 0.000 0.857 109 R CB 1.217 31.565 30.300 0.080 0.000 1.160 109 R HN 0.711 nan 8.270 nan 0.000 0.491 110 T N -0.337 114.269 114.554 0.088 0.000 2.888 110 T HA 0.592 4.939 4.350 -0.004 0.000 0.284 110 T C -0.265 174.498 174.700 0.105 0.000 1.017 110 T CA -1.058 61.083 62.100 0.069 0.000 1.022 110 T CB 2.137 71.005 68.868 -0.001 0.000 1.013 110 T HN 0.295 nan 8.240 nan 0.000 0.465 111 R N 0.996 121.547 120.500 0.084 0.000 2.476 111 R HA 0.446 4.784 4.340 -0.004 0.000 0.305 111 R C -1.605 174.706 176.300 0.018 0.000 0.965 111 R CA -0.650 55.511 56.100 0.101 0.000 0.867 111 R CB 0.391 30.743 30.300 0.087 0.000 1.176 111 R HN 0.850 nan 8.270 nan 0.000 0.447 112 H N 4.017 123.115 119.070 0.046 0.000 2.685 112 H HA 0.292 4.846 4.556 -0.004 0.000 0.286 112 H C -0.673 174.705 175.328 0.083 0.000 1.102 112 H CA -0.589 55.494 56.048 0.059 0.000 1.254 112 H CB 0.754 30.499 29.762 -0.028 0.000 1.397 112 H HN 0.255 nan 8.280 nan 0.000 0.473 113 L N 4.837 126.179 121.223 0.200 0.000 2.283 113 L HA 0.248 4.585 4.340 -0.004 0.000 0.287 113 L C -0.749 176.240 176.870 0.198 0.000 1.073 113 L CA -0.251 54.676 54.840 0.146 0.000 0.822 113 L CB 0.275 42.391 42.059 0.094 0.000 1.186 113 L HN 0.369 nan 8.230 nan 0.000 0.436 114 V N 4.908 124.938 119.914 0.193 0.000 2.394 114 V HA 0.734 4.852 4.120 -0.004 0.000 0.282 114 V C 0.180 176.421 176.094 0.246 0.000 1.031 114 V CA -0.145 62.297 62.300 0.236 0.000 0.881 114 V CB 1.214 33.202 31.823 0.274 0.000 0.982 114 V HN 0.886 nan 8.190 nan 0.000 0.451 115 S N 3.037 118.848 115.700 0.184 0.000 2.790 115 S HA 0.496 4.964 4.470 -0.004 0.000 0.292 115 S C -0.525 174.142 174.600 0.112 0.000 1.197 115 S CA -0.466 57.830 58.200 0.160 0.000 0.851 115 S CB 1.190 64.459 63.200 0.114 0.000 1.217 115 S HN 0.874 nan 8.310 nan 0.000 0.526 116 N N -0.151 118.604 118.700 0.092 0.000 2.740 116 N HA -0.124 4.614 4.740 -0.004 0.000 0.248 116 N C -0.699 174.853 175.510 0.069 0.000 1.062 116 N CA 0.899 53.989 53.050 0.067 0.000 0.704 116 N CB -1.843 36.673 38.487 0.049 0.000 0.968 116 N HN 0.380 nan 8.380 nan 0.000 0.547 117 V N 1.203 121.168 119.914 0.084 0.000 2.381 117 V HA 0.180 4.298 4.120 -0.004 0.000 0.257 117 V C 0.983 177.119 176.094 0.070 0.000 1.057 117 V CA -0.037 62.319 62.300 0.094 0.000 1.013 117 V CB 0.079 31.976 31.823 0.124 0.000 1.069 117 V HN 0.185 nan 8.190 nan 0.000 0.484 118 I N 5.831 126.443 120.570 0.071 0.000 2.328 118 I HA 0.350 4.518 4.170 -0.004 0.000 0.287 118 I C -0.202 175.950 176.117 0.058 0.000 1.012 118 I CA -0.464 60.869 61.300 0.055 0.000 1.195 118 I CB 1.571 39.602 38.000 0.052 0.000 1.350 118 I HN 0.254 nan 8.210 nan 0.000 0.464 119 V N 6.788 126.722 119.914 0.032 0.000 2.439 119 V HA 0.368 4.486 4.120 -0.004 0.000 0.282 119 V C 0.066 176.195 176.094 0.058 0.000 1.039 119 V CA -0.641 61.672 62.300 0.022 0.000 0.913 119 V CB 1.664 33.442 31.823 -0.075 0.000 0.983 119 V HN 0.627 nan 8.190 nan 0.000 0.460 120 K N 3.643 124.106 120.400 0.105 0.000 2.463 120 K HA 0.422 4.739 4.320 -0.004 0.000 0.255 120 K C -0.415 176.303 176.600 0.197 0.000 0.942 120 K CA -0.552 55.809 56.287 0.123 0.000 0.814 120 K CB 1.516 34.074 32.500 0.096 0.000 1.122 120 K HN 0.758 nan 8.250 nan 0.000 0.425 121 E N 2.419 122.744 120.200 0.208 0.000 2.344 121 E HA 0.004 4.352 4.350 -0.004 0.000 0.270 121 E C 0.252 176.902 176.600 0.082 0.000 1.021 121 E CA 0.025 56.562 56.400 0.228 0.000 0.887 121 E CB 0.981 30.803 29.700 0.205 0.000 0.997 121 E HN 0.661 nan 8.360 nan 0.000 0.429 122 T N -0.485 114.065 114.554 -0.007 0.000 2.814 122 T HA 0.385 4.733 4.350 -0.004 0.000 0.284 122 T C 1.277 175.949 174.700 -0.047 0.000 0.998 122 T CA -0.209 61.871 62.100 -0.033 0.000 0.935 122 T CB 1.265 70.092 68.868 -0.069 0.000 1.167 122 T HN 0.414 nan 8.240 nan 0.000 0.545 123 A N 0.946 123.743 122.820 -0.040 0.000 1.865 123 A HA 0.110 4.428 4.320 -0.004 0.000 0.217 123 A C 1.622 179.169 177.584 -0.061 0.000 1.191 123 A CA 1.560 53.574 52.037 -0.038 0.000 0.623 123 A CB -1.705 17.278 19.000 -0.028 0.000 0.826 123 A HN 1.098 nan 8.150 nan 0.000 0.444 124 T N -0.314 114.189 114.554 -0.086 0.000 2.794 124 T HA 0.515 4.862 4.350 -0.004 0.000 0.296 124 T C -2.730 171.869 174.700 -0.168 0.000 0.949 124 T CA -1.931 60.105 62.100 -0.107 0.000 1.101 124 T CB 1.076 69.883 68.868 -0.101 0.000 0.905 124 T HN 0.063 nan 8.240 nan 0.000 0.516 125 P HA 0.238 nan 4.420 nan 0.000 0.269 125 P C 0.190 177.322 177.300 -0.280 0.000 1.215 125 P CA 0.177 63.169 63.100 -0.180 0.000 0.780 125 P CB 0.216 31.862 31.700 -0.090 0.000 0.898 126 D N -2.108 118.047 120.400 -0.409 0.000 3.028 126 D HA -0.120 4.518 4.640 -0.004 0.000 0.207 126 D C -0.500 175.362 176.300 -0.731 0.000 1.100 126 D CA 1.466 55.202 54.000 -0.440 0.000 0.995 126 D CB -2.121 38.583 40.800 -0.162 0.000 1.108 126 D HN 0.354 nan 8.370 nan 0.000 0.421 127 T N 0.454 114.458 114.554 -0.916 0.000 2.792 127 T HA 0.651 4.999 4.350 -0.004 0.000 0.280 127 T C -0.192 174.019 174.700 -0.814 0.000 0.990 127 T CA -0.464 61.245 62.100 -0.653 0.000 0.960 127 T CB 0.979 69.668 68.868 -0.298 0.000 0.939 127 T HN -0.066 nan 8.240 nan 0.000 0.439 128 F N 0.946 120.899 119.950 0.004 0.000 2.556 128 F HA 0.434 4.959 4.527 -0.003 0.000 0.314 128 F C 0.521 176.320 175.800 -0.003 0.000 1.106 128 F CA -1.160 56.837 58.000 -0.005 0.000 0.911 128 F CB 1.734 40.716 39.000 -0.030 0.000 1.190 128 F HN 0.391 nan 8.300 nan 0.000 0.448 129 E N 2.286 122.593 120.200 0.179 0.000 2.167 129 E HA 0.521 4.869 4.350 -0.004 0.000 0.284 129 E C -1.189 175.491 176.600 0.134 0.000 1.016 129 E CA -0.545 55.932 56.400 0.128 0.000 0.817 129 E CB 1.859 31.613 29.700 0.091 0.000 1.080 129 E HN 0.305 nan 8.360 nan 0.000 0.397 130 V N 3.699 123.696 119.914 0.140 0.000 2.444 130 V HA 0.249 4.367 4.120 -0.004 0.000 0.294 130 V C -0.353 175.835 176.094 0.155 0.000 1.022 130 V CA -0.998 61.395 62.300 0.155 0.000 0.850 130 V CB 1.678 33.624 31.823 0.206 0.000 0.992 130 V HN 0.579 nan 8.190 nan 0.000 0.426 131 N N 2.682 121.453 118.700 0.118 0.000 2.430 131 N HA 0.729 5.467 4.740 -0.004 0.000 0.292 131 N C -0.621 174.938 175.510 0.082 0.000 1.051 131 N CA -0.085 53.020 53.050 0.092 0.000 0.917 131 N CB 1.550 40.078 38.487 0.069 0.000 1.164 131 N HN 0.919 nan 8.380 nan 0.000 0.484 132 S N 1.474 117.210 115.700 0.060 0.000 2.535 132 S HA 0.777 5.245 4.470 -0.004 0.000 0.272 132 S C -1.079 173.571 174.600 0.085 0.000 1.149 132 S CA -1.033 57.189 58.200 0.036 0.000 0.888 132 S CB 0.939 64.082 63.200 -0.095 0.000 1.110 132 S HN 0.649 nan 8.310 nan 0.000 0.463 133 A N 2.023 124.890 122.820 0.079 0.000 2.279 133 A HA 0.941 5.258 4.320 -0.004 0.000 0.303 133 A C -0.398 177.286 177.584 0.167 0.000 1.108 133 A CA -0.750 51.324 52.037 0.061 0.000 0.830 133 A CB 0.120 19.122 19.000 0.003 0.000 1.106 133 A HN 1.759 nan 8.150 nan 0.000 0.493 134 F N -1.221 118.765 119.950 0.060 0.000 2.662 134 F HA 0.809 5.334 4.527 -0.004 0.000 0.312 134 F C -1.327 174.538 175.800 0.109 0.000 1.113 134 F CA -1.332 56.721 58.000 0.087 0.000 0.951 134 F CB 1.205 40.275 39.000 0.116 0.000 1.344 134 F HN 0.357 nan 8.300 nan 0.000 0.462 135 I N 2.944 123.697 120.570 0.304 0.000 2.466 135 I HA 0.397 4.565 4.170 -0.004 0.000 0.289 135 I C -1.375 174.978 176.117 0.394 0.000 1.026 135 I CA -0.768 60.689 61.300 0.261 0.000 1.078 135 I CB 2.095 40.175 38.000 0.135 0.000 1.249 135 I HN 0.668 nan 8.210 nan 0.000 0.429 136 L N 7.322 128.821 121.223 0.461 0.000 2.276 136 L HA 0.400 4.738 4.340 -0.004 0.000 0.286 136 L C -1.293 175.711 176.870 0.224 0.000 1.024 136 L CA -0.635 54.322 54.840 0.195 0.000 0.826 136 L CB 0.821 42.907 42.059 0.045 0.000 1.211 136 L HN 0.528 nan 8.230 nan 0.000 0.422 137 Y N 5.863 126.168 120.300 0.007 0.000 2.367 137 Y HA 0.379 4.926 4.550 -0.004 0.000 0.342 137 Y C -0.322 175.578 175.900 -0.000 0.000 0.979 137 Y CA -0.431 57.678 58.100 0.016 0.000 1.161 137 Y CB 0.465 38.926 38.460 0.002 0.000 1.155 137 Y HN 0.473 nan 8.280 nan 0.000 0.503 138 R N 6.606 126.946 120.500 -0.266 0.000 2.310 138 R HA 0.232 4.570 4.340 -0.004 0.000 0.324 138 R C -1.445 174.688 176.300 -0.278 0.000 0.955 138 R CA -0.317 55.695 56.100 -0.146 0.000 0.830 138 R CB 0.804 31.113 30.300 0.015 0.000 1.154 138 R HN 0.846 nan 8.270 nan 0.000 0.458 139 N N 3.903 122.545 118.700 -0.096 0.000 2.392 139 N HA 0.242 4.980 4.740 -0.004 0.000 0.283 139 N C -1.189 174.322 175.510 0.003 0.000 1.003 139 N CA -0.352 52.675 53.050 -0.039 0.000 0.892 139 N CB 1.590 40.151 38.487 0.122 0.000 1.193 139 N HN 0.543 nan 8.380 nan 0.000 0.487 140 R N 4.615 125.109 120.500 -0.010 0.000 2.621 140 R HA 0.455 4.793 4.340 -0.004 0.000 0.292 140 R C 0.609 176.915 176.300 0.010 0.000 0.969 140 R CA -0.320 55.784 56.100 0.006 0.000 0.887 140 R CB 1.033 31.335 30.300 0.003 0.000 1.180 140 R HN 0.685 nan 8.270 nan 0.000 0.450 141 L N 0.817 122.051 121.223 0.020 0.000 6.223 141 L HA -0.477 3.861 4.340 -0.004 0.000 0.053 141 L C 1.327 178.206 176.870 0.015 0.000 2.244 141 L CA 1.778 56.629 54.840 0.018 0.000 1.647 141 L CB -0.937 41.131 42.059 0.015 0.000 2.769 141 L HN 0.815 nan 8.230 nan 0.000 1.016 142 E N -0.477 119.729 120.200 0.010 0.000 2.014 142 E HA -0.044 4.303 4.350 -0.004 0.000 0.190 142 E C 1.693 178.299 176.600 0.009 0.000 0.980 142 E CA 1.323 57.728 56.400 0.009 0.000 0.807 142 E CB 0.081 29.783 29.700 0.004 0.000 0.770 142 E HN 0.388 nan 8.360 nan 0.000 0.451 143 R N 0.159 120.660 120.500 0.002 0.000 2.521 143 R HA 0.158 4.496 4.340 -0.004 0.000 0.289 143 R C 0.369 176.661 176.300 -0.013 0.000 0.936 143 R CA -0.062 56.037 56.100 -0.001 0.000 1.089 143 R CB 0.403 30.701 30.300 -0.004 0.000 1.348 143 R HN 0.172 nan 8.270 nan 0.000 0.536 144 Q N 1.782 121.570 119.800 -0.021 0.000 2.311 144 Q HA 0.207 4.545 4.340 -0.004 0.000 0.272 144 Q C -1.094 174.859 176.000 -0.079 0.000 1.012 144 Q CA 0.337 56.114 55.803 -0.043 0.000 0.891 144 Q CB 0.937 29.655 28.738 -0.033 0.000 1.201 144 Q HN -0.167 nan 8.270 nan 0.000 0.391 145 V N 5.145 124.984 119.914 -0.124 0.000 2.569 145 V HA 0.307 4.425 4.120 -0.004 0.000 0.301 145 V C -1.159 174.765 176.094 -0.283 0.000 1.044 145 V CA -0.815 61.338 62.300 -0.245 0.000 0.874 145 V CB 2.139 33.824 31.823 -0.231 0.000 1.002 145 V HN 0.831 nan 8.190 nan 0.000 0.424 146 D N 5.615 125.801 120.400 -0.357 0.000 2.492 146 D HA 0.542 5.180 4.640 -0.004 0.000 0.248 146 D C -0.612 175.352 176.300 -0.560 0.000 1.101 146 D CA -0.149 53.588 54.000 -0.439 0.000 0.840 146 D CB 2.882 43.478 40.800 -0.340 0.000 1.209 146 D HN 0.317 nan 8.370 nan 0.000 0.524 147 I N 2.201 122.436 120.570 -0.557 0.000 2.354 147 I HA 0.334 4.502 4.170 -0.004 0.000 0.292 147 I C -0.480 175.368 176.117 -0.447 0.000 0.989 147 I CA -0.658 60.433 61.300 -0.349 0.000 1.188 147 I CB 0.733 38.651 38.000 -0.136 0.000 1.342 147 I HN 0.101 nan 8.210 nan 0.000 0.457 148 F N 4.513 124.510 119.950 0.078 0.000 2.492 148 F HA 0.815 5.340 4.527 -0.004 0.000 0.327 148 F C 0.329 176.194 175.800 0.108 0.000 1.079 148 F CA -0.647 57.450 58.000 0.163 0.000 0.967 148 F CB 1.892 41.133 39.000 0.401 0.000 1.169 148 F HN 0.412 nan 8.300 nan 0.000 0.472 149 A N 1.107 124.014 122.820 0.145 0.000 2.486 149 A HA 0.937 5.255 4.320 -0.004 0.000 0.300 149 A C -0.540 176.798 177.584 -0.411 0.000 1.048 149 A CA -0.073 51.832 52.037 -0.219 0.000 0.696 149 A CB 1.637 20.558 19.000 -0.132 0.000 1.278 149 A HN 1.199 nan 8.150 nan 0.000 0.405 150 G N 0.227 108.464 108.800 -0.937 0.000 2.348 150 G HA2 0.569 4.527 3.960 -0.004 0.000 0.296 150 G HA3 0.569 4.527 3.960 -0.004 0.000 0.296 150 G C -1.358 173.231 174.900 -0.519 0.000 1.258 150 G CA 0.054 44.813 45.100 -0.568 0.000 0.868 150 G HN 1.209 nan 8.290 nan 0.000 0.488 151 E N -0.770 119.386 120.200 -0.073 0.000 2.299 151 E HA 0.783 5.130 4.350 -0.004 0.000 0.265 151 E C -0.968 175.791 176.600 0.265 0.000 0.911 151 E CA -1.049 55.414 56.400 0.106 0.000 0.789 151 E CB 2.444 32.173 29.700 0.048 0.000 1.246 151 E HN 0.457 nan 8.360 nan 0.000 0.427 152 R N 1.057 121.698 120.500 0.235 0.000 2.599 152 R HA 0.449 4.787 4.340 -0.004 0.000 0.295 152 R C -0.662 175.698 176.300 0.099 0.000 0.963 152 R CA -0.883 55.307 56.100 0.151 0.000 0.883 152 R CB 2.119 32.482 30.300 0.106 0.000 1.171 152 R HN 0.456 nan 8.270 nan 0.000 0.450 153 R N 1.947 122.498 120.500 0.084 0.000 2.312 153 R HA 0.262 4.599 4.340 -0.004 0.000 0.310 153 R C -1.119 175.247 176.300 0.109 0.000 1.064 153 R CA -0.732 55.421 56.100 0.088 0.000 0.983 153 R CB 0.969 31.305 30.300 0.059 0.000 1.139 153 R HN 0.440 nan 8.270 nan 0.000 0.536 154 D N 1.500 121.991 120.400 0.151 0.000 2.181 154 D HA 0.262 4.900 4.640 -0.004 0.000 0.248 154 D C -0.366 176.017 176.300 0.139 0.000 1.020 154 D CA -0.522 53.582 54.000 0.173 0.000 0.891 154 D CB 2.308 43.275 40.800 0.278 0.000 1.187 154 D HN 0.027 nan 8.370 nan 0.000 0.443 155 V N 2.769 122.752 119.914 0.115 0.000 2.347 155 V HA 0.362 4.480 4.120 -0.004 0.000 0.280 155 V C -0.048 176.090 176.094 0.072 0.000 1.021 155 V CA -0.607 61.745 62.300 0.085 0.000 0.847 155 V CB 0.886 32.745 31.823 0.060 0.000 0.990 155 V HN 0.296 nan 8.190 nan 0.000 0.444 156 L N 5.684 126.951 121.223 0.074 0.000 2.334 156 L HA 0.685 5.023 4.340 -0.004 0.000 0.276 156 L C -0.010 176.919 176.870 0.098 0.000 1.014 156 L CA -0.726 54.143 54.840 0.048 0.000 0.815 156 L CB 2.099 44.114 42.059 -0.074 0.000 1.268 156 L HN 0.501 nan 8.230 nan 0.000 0.428 157 R N 1.541 122.078 120.500 0.062 0.000 2.637 157 R HA 0.482 4.820 4.340 -0.004 0.000 0.291 157 R C -0.754 175.570 176.300 0.040 0.000 0.963 157 R CA -0.946 55.166 56.100 0.020 0.000 0.901 157 R CB 1.961 32.227 30.300 -0.056 0.000 1.160 157 R HN 0.504 nan 8.270 nan 0.000 0.457 158 R N 1.314 121.790 120.500 -0.039 0.000 2.522 158 R HA 0.251 4.589 4.340 -0.004 0.000 0.284 158 R C -0.366 175.777 176.300 -0.261 0.000 1.032 158 R CA 0.169 56.061 56.100 -0.347 0.000 1.049 158 R CB 0.678 30.799 30.300 -0.298 0.000 0.956 158 R HN 0.545 nan 8.270 nan 0.000 0.422 159 A N 1.547 124.183 122.820 -0.307 0.000 2.479 159 A HA 0.228 4.546 4.320 -0.004 0.000 0.296 159 A C -0.244 177.242 177.584 -0.163 0.000 1.121 159 A CA -0.729 51.197 52.037 -0.184 0.000 0.743 159 A CB 1.587 20.508 19.000 -0.131 0.000 1.323 159 A HN 0.664 nan 8.150 nan 0.000 0.415 160 D N -0.103 120.230 120.400 -0.112 0.000 2.336 160 D HA 0.032 4.670 4.640 -0.004 0.000 0.229 160 D C 0.646 176.907 176.300 -0.064 0.000 1.061 160 D CA 0.508 54.456 54.000 -0.087 0.000 0.875 160 D CB -0.258 40.499 40.800 -0.071 0.000 0.904 160 D HN 0.649 nan 8.370 nan 0.000 0.525 161 N N -1.250 117.415 118.700 -0.058 0.000 2.366 161 N HA -0.010 4.728 4.740 -0.004 0.000 0.277 161 N C 0.963 176.470 175.510 -0.005 0.000 1.275 161 N CA -0.394 52.642 53.050 -0.023 0.000 0.964 161 N CB 0.074 38.557 38.487 -0.007 0.000 1.167 161 N HN -0.231 nan 8.380 nan 0.000 0.568 162 N N -1.280 117.432 118.700 0.020 0.000 2.166 162 N HA -0.080 4.658 4.740 -0.004 0.000 0.186 162 N C 0.930 176.474 175.510 0.057 0.000 1.019 162 N CA 0.942 54.010 53.050 0.030 0.000 0.856 162 N CB -0.053 38.455 38.487 0.034 0.000 0.993 162 N HN 0.399 nan 8.380 nan 0.000 0.426 163 L N -0.464 120.824 121.223 0.109 0.000 2.446 163 L HA 0.204 4.542 4.340 -0.004 0.000 0.219 163 L C 1.601 178.602 176.870 0.218 0.000 1.116 163 L CA 0.822 55.788 54.840 0.210 0.000 0.844 163 L CB 0.027 42.287 42.059 0.335 0.000 0.970 163 L HN 0.285 nan 8.230 nan 0.000 0.457 164 G N -1.658 107.170 108.800 0.047 0.000 2.175 164 G HA2 -0.284 3.673 3.960 -0.004 0.000 0.244 164 G HA3 -0.284 3.673 3.960 -0.004 0.000 0.244 164 G C 0.238 174.812 174.900 -0.544 0.000 0.982 164 G CA -0.066 44.912 45.100 -0.204 0.000 0.641 164 G HN 0.186 nan 8.290 nan 0.000 0.527 165 F N 0.629 120.446 119.950 -0.222 0.000 2.613 165 F HA 0.724 5.248 4.527 -0.004 0.000 0.314 165 F C 0.398 175.970 175.800 -0.380 0.000 1.075 165 F CA -0.166 57.532 58.000 -0.503 0.000 0.945 165 F CB 2.395 40.655 39.000 -1.234 0.000 1.310 165 F HN 0.392 nan 8.300 nan 0.000 0.467 166 S N 0.562 116.192 115.700 -0.116 0.000 2.595 166 S HA 0.783 5.251 4.470 -0.004 0.000 0.281 166 S C -1.188 173.390 174.600 -0.036 0.000 1.117 166 S CA -0.861 57.313 58.200 -0.043 0.000 0.873 166 S CB 1.702 64.864 63.200 -0.062 0.000 1.108 166 S HN 0.477 nan 8.310 nan 0.000 0.477 167 I N 2.199 122.779 120.570 0.017 0.000 2.297 167 I HA 0.440 4.608 4.170 -0.004 0.000 0.291 167 I C 1.163 177.288 176.117 0.013 0.000 1.033 167 I CA -0.671 60.660 61.300 0.051 0.000 1.253 167 I CB 1.188 39.257 38.000 0.115 0.000 1.396 167 I HN 0.937 nan 8.210 nan 0.000 0.476 168 A N 5.831 128.664 122.820 0.022 0.000 2.021 168 A HA 0.142 4.460 4.320 -0.004 0.000 0.216 168 A C 0.904 178.519 177.584 0.053 0.000 1.163 168 A CA 0.936 52.980 52.037 0.011 0.000 0.676 168 A CB 0.157 19.159 19.000 0.003 0.000 0.818 168 A HN 0.688 nan 8.150 nan 0.000 0.453 169 K N -1.395 119.061 120.400 0.093 0.000 2.557 169 K HA 0.522 4.840 4.320 -0.004 0.000 0.261 169 K C -1.360 175.326 176.600 0.143 0.000 0.932 169 K CA -0.607 55.762 56.287 0.135 0.000 0.829 169 K CB 1.739 34.317 32.500 0.130 0.000 1.358 169 K HN 0.227 nan 8.250 nan 0.000 0.430 170 R N 1.910 122.498 120.500 0.145 0.000 2.533 170 R HA 0.421 4.759 4.340 -0.004 0.000 0.288 170 R C -1.659 174.655 176.300 0.023 0.000 1.039 170 R CA -0.368 55.777 56.100 0.076 0.000 0.909 170 R CB 2.093 32.419 30.300 0.043 0.000 1.195 170 R HN 0.570 nan 8.270 nan 0.000 0.438 171 T N 5.812 120.388 114.554 0.037 0.000 2.786 171 T HA 0.471 4.819 4.350 -0.004 0.000 0.283 171 T C -0.511 174.168 174.700 -0.035 0.000 0.992 171 T CA -0.440 61.679 62.100 0.031 0.000 0.954 171 T CB 0.802 69.734 68.868 0.106 0.000 0.934 171 T HN 0.385 nan 8.240 nan 0.000 0.440 172 I N 3.806 124.308 120.570 -0.113 0.000 2.339 172 I HA 0.377 4.544 4.170 -0.004 0.000 0.290 172 I C -0.376 175.703 176.117 -0.062 0.000 0.994 172 I CA -0.477 60.785 61.300 -0.064 0.000 1.191 172 I CB 1.216 39.112 38.000 -0.173 0.000 1.343 172 I HN 0.409 nan 8.210 nan 0.000 0.458 173 L N 6.895 128.131 121.223 0.022 0.000 2.297 173 L HA 0.405 4.743 4.340 -0.004 0.000 0.277 173 L C -0.625 176.297 176.870 0.086 0.000 1.040 173 L CA -0.728 54.143 54.840 0.052 0.000 0.867 173 L CB 0.619 42.700 42.059 0.036 0.000 1.244 173 L HN 0.372 nan 8.230 nan 0.000 0.433 174 L N 3.230 124.494 121.223 0.067 0.000 2.367 174 L HA 0.126 4.464 4.340 -0.004 0.000 0.275 174 L C 0.553 177.458 176.870 0.058 0.000 1.129 174 L CA 0.339 55.207 54.840 0.047 0.000 0.839 174 L CB 0.506 42.566 42.059 0.001 0.000 1.133 174 L HN 0.421 nan 8.230 nan 0.000 0.453 175 D N 5.246 125.657 120.400 0.020 0.000 2.600 175 D HA 0.406 5.044 4.640 -0.004 0.000 0.226 175 D C -0.234 176.073 176.300 0.012 0.000 1.119 175 D CA 0.252 54.255 54.000 0.005 0.000 1.051 175 D CB 0.246 41.028 40.800 -0.029 0.000 1.106 175 D HN 0.529 nan 8.370 nan 0.000 0.491 176 A N 0.388 123.221 122.820 0.021 0.000 2.565 176 A HA 0.420 4.738 4.320 -0.004 0.000 0.298 176 A C 0.674 178.273 177.584 0.026 0.000 1.062 176 A CA -0.571 51.478 52.037 0.021 0.000 0.723 176 A CB 1.044 20.071 19.000 0.046 0.000 1.282 176 A HN 0.189 nan 8.150 nan 0.000 0.400 177 S N 0.850 116.558 115.700 0.012 0.000 2.339 177 S HA 0.188 4.656 4.470 -0.004 0.000 0.189 177 S C 0.824 175.455 174.600 0.051 0.000 0.966 177 S CA 1.129 59.342 58.200 0.021 0.000 0.925 177 S CB -0.655 62.540 63.200 -0.009 0.000 0.890 177 S HN 0.884 nan 8.310 nan 0.000 0.539 178 T N 4.148 118.718 114.554 0.028 0.000 2.834 178 T HA 0.392 4.739 4.350 -0.004 0.000 0.298 178 T C -0.496 174.218 174.700 0.024 0.000 0.966 178 T CA -0.305 61.813 62.100 0.031 0.000 1.141 178 T CB 0.147 69.023 68.868 0.012 0.000 0.905 178 T HN 0.105 nan 8.240 nan 0.000 0.535 179 L N 4.638 125.879 121.223 0.030 0.000 2.361 179 L HA 0.122 4.459 4.340 -0.004 0.000 0.278 179 L C 1.298 178.178 176.870 0.016 0.000 1.113 179 L CA -0.029 54.828 54.840 0.028 0.000 0.849 179 L CB 0.300 42.366 42.059 0.012 0.000 1.155 179 L HN 0.601 nan 8.230 nan 0.000 0.452 180 L N 1.432 122.644 121.223 -0.020 0.000 2.551 180 L HA 0.037 4.375 4.340 -0.004 0.000 0.228 180 L C 1.129 177.963 176.870 -0.061 0.000 1.153 180 L CA 0.709 55.509 54.840 -0.065 0.000 0.851 180 L CB -0.452 41.530 42.059 -0.127 0.000 0.959 180 L HN 0.698 nan 8.230 nan 0.000 0.451 181 S N 0.162 115.862 115.700 0.000 0.000 2.687 181 S HA 0.186 4.653 4.470 -0.004 0.000 0.283 181 S C 1.363 175.994 174.600 0.053 0.000 1.170 181 S CA -0.654 57.574 58.200 0.047 0.000 1.008 181 S CB 1.061 64.397 63.200 0.227 0.000 1.026 181 S HN 0.411 nan 8.310 nan 0.000 0.541 182 N N 1.656 120.381 118.700 0.041 0.000 2.416 182 N HA -0.019 4.719 4.740 -0.004 0.000 0.177 182 N C 0.033 175.563 175.510 0.035 0.000 1.036 182 N CA 0.479 53.546 53.050 0.029 0.000 0.901 182 N CB -0.690 37.807 38.487 0.018 0.000 0.976 182 N HN 0.706 nan 8.380 nan 0.000 0.444 183 N N -0.476 118.256 118.700 0.053 0.000 3.039 183 N HA 0.312 5.050 4.740 -0.004 0.000 0.257 183 N C -1.617 173.929 175.510 0.060 0.000 1.497 183 N CA -0.853 52.218 53.050 0.035 0.000 0.861 183 N CB 0.719 39.214 38.487 0.013 0.000 1.479 183 N HN -0.033 nan 8.380 nan 0.000 0.547 184 L N 1.051 122.283 121.223 0.014 0.000 2.679 184 L HA 0.375 4.712 4.340 -0.004 0.000 0.238 184 L C 0.860 177.724 176.870 -0.010 0.000 1.330 184 L CA -0.393 54.468 54.840 0.035 0.000 0.935 184 L CB 0.765 42.886 42.059 0.103 0.000 1.243 184 L HN 0.801 nan 8.230 nan 0.000 0.484 185 S N -0.315 115.335 115.700 -0.082 0.000 2.515 185 S HA 0.028 4.496 4.470 -0.004 0.000 0.231 185 S C 0.968 175.355 174.600 -0.355 0.000 0.987 185 S CA -0.065 58.027 58.200 -0.180 0.000 0.936 185 S CB -0.011 63.122 63.200 -0.111 0.000 0.766 185 S HN 0.510 nan 8.310 nan 0.000 0.528 186 M N 0.244 119.642 119.600 -0.336 0.000 2.368 186 M HA 0.606 5.084 4.480 -0.004 0.000 0.311 186 M C -1.212 174.711 176.300 -0.628 0.000 1.168 186 M CA -0.961 54.075 55.300 -0.440 0.000 1.044 186 M CB -0.416 31.958 32.600 -0.376 0.000 1.506 186 M HN 0.012 nan 8.290 nan 0.000 0.475 187 F N 0.971 120.723 119.950 -0.331 0.000 2.422 187 F HA 0.643 5.168 4.527 -0.004 0.000 0.333 187 F C -0.479 175.109 175.800 -0.353 0.000 1.095 187 F CA -0.296 57.490 58.000 -0.357 0.000 1.038 187 F CB 1.212 39.806 39.000 -0.675 0.000 1.156 187 F HN 0.444 nan 8.300 nan 0.000 0.483 188 F N 0.000 120.026 119.950 0.127 0.000 2.286 188 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 188 F CA 0.000 57.996 58.000 -0.006 0.000 1.383 188 F CB 0.000 38.910 39.000 -0.149 0.000 1.145 188 F HN 0.000 nan 8.300 nan 0.000 0.574