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 1fyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGAALITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNPWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKILH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.101 176.094 0.012 0.000 1.182 1 V CA 0.000 62.302 62.300 0.004 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 E N 2.088 122.297 120.200 0.015 0.000 2.259 2 E HA 0.597 4.947 4.350 0.000 0.000 0.281 2 E C -0.576 176.041 176.600 0.029 0.000 1.037 2 E CA -0.210 56.213 56.400 0.038 0.000 0.854 2 E CB 1.627 31.369 29.700 0.071 0.000 1.051 2 E HN 0.449 nan 8.360 nan 0.000 0.409 3 T N 4.327 118.905 114.554 0.040 0.000 2.856 3 T HA 0.471 4.821 4.350 0.000 0.000 0.283 3 T C -0.793 173.947 174.700 0.067 0.000 1.008 3 T CA -0.620 61.500 62.100 0.033 0.000 0.997 3 T CB 1.050 69.922 68.868 0.007 0.000 0.992 3 T HN 0.552 nan 8.240 nan 0.000 0.454 4 I N 1.922 122.540 120.570 0.080 0.000 2.646 4 I HA 0.798 4.968 4.170 0.000 0.000 0.299 4 I C -0.826 175.334 176.117 0.071 0.000 1.036 4 I CA -0.148 61.242 61.300 0.150 0.000 1.074 4 I CB 2.041 40.202 38.000 0.269 0.000 1.258 4 I HN 0.597 nan 8.210 nan 0.000 0.430 5 S N 7.014 122.762 115.700 0.079 0.000 2.582 5 S HA 0.684 5.154 4.470 0.000 0.000 0.287 5 S C -1.395 173.176 174.600 -0.048 0.000 1.146 5 S CA -0.601 57.551 58.200 -0.080 0.000 0.941 5 S CB 0.159 63.294 63.200 -0.109 0.000 1.115 5 S HN 0.674 nan 8.310 nan 0.000 0.458 6 F N 1.345 121.135 119.950 -0.267 0.000 2.629 6 F HA 0.929 5.457 4.527 0.001 0.000 0.316 6 F C -0.432 175.104 175.800 -0.440 0.000 1.081 6 F CA -0.883 56.871 58.000 -0.411 0.000 0.954 6 F CB 1.595 40.211 39.000 -0.640 0.000 1.337 6 F HN 0.509 nan 8.300 nan 0.000 0.474 7 S N 1.176 116.684 115.700 -0.320 0.000 2.566 7 S HA 0.720 5.190 4.470 0.000 0.000 0.273 7 S C -2.098 172.221 174.600 -0.467 0.000 1.157 7 S CA -0.471 57.549 58.200 -0.301 0.000 0.938 7 S CB 0.737 63.816 63.200 -0.202 0.000 1.087 7 S HN 0.561 nan 8.310 nan 0.000 0.474 8 F N 3.037 122.994 119.950 0.011 0.000 2.513 8 F HA 0.386 4.913 4.527 0.000 0.000 0.358 8 F C 1.360 177.065 175.800 -0.157 0.000 1.118 8 F CA -0.577 57.352 58.000 -0.119 0.000 1.037 8 F CB 1.787 40.602 39.000 -0.309 0.000 1.276 8 F HN 0.564 nan 8.300 nan 0.000 0.446 9 S N 1.373 117.097 115.700 0.041 0.000 2.382 9 S HA -0.106 4.365 4.470 0.000 0.000 0.228 9 S C 0.482 175.091 174.600 0.016 0.000 1.027 9 S CA 1.193 59.414 58.200 0.034 0.000 0.991 9 S CB -0.281 62.936 63.200 0.029 0.000 0.823 9 S HN 0.794 nan 8.310 nan 0.000 0.469 10 E N -1.206 118.973 120.200 -0.035 0.000 2.445 10 E HA 0.519 4.869 4.350 0.000 0.000 0.279 10 E C -1.641 174.844 176.600 -0.193 0.000 1.018 10 E CA -0.962 55.400 56.400 -0.063 0.000 0.816 10 E CB 0.596 30.348 29.700 0.086 0.000 1.356 10 E HN 0.047 nan 8.360 nan 0.000 0.462 11 F N 0.770 120.812 119.950 0.154 0.000 2.422 11 F HA 0.336 4.863 4.527 0.000 0.000 0.333 11 F C 0.127 175.972 175.800 0.076 0.000 1.095 11 F CA -0.560 57.483 58.000 0.072 0.000 1.038 11 F CB 1.736 40.727 39.000 -0.015 0.000 1.156 11 F HN 0.444 nan 8.300 nan 0.000 0.483 12 E N 2.239 122.587 120.200 0.246 0.000 2.234 12 E HA 0.504 4.854 4.350 0.000 0.000 0.266 12 E C -3.072 173.604 176.600 0.128 0.000 0.877 12 E CA -2.571 53.928 56.400 0.165 0.000 0.758 12 E CB 1.704 31.491 29.700 0.145 0.000 1.170 12 E HN 0.187 nan 8.360 nan 0.000 0.415 13 P HA 0.043 nan 4.420 nan 0.000 0.264 13 P C 0.817 178.149 177.300 0.052 0.000 1.183 13 P CA 1.438 64.572 63.100 0.057 0.000 0.763 13 P CB 0.670 32.397 31.700 0.045 0.000 0.807 14 G N 2.307 111.129 108.800 0.036 0.000 2.284 14 G HA2 -0.296 3.664 3.960 0.000 0.000 0.247 14 G HA3 -0.296 3.664 3.960 0.000 0.000 0.247 14 G C 0.611 175.538 174.900 0.044 0.000 1.012 14 G CA -0.081 45.039 45.100 0.033 0.000 0.618 14 G HN 0.737 nan 8.290 nan 0.000 0.521 15 N N 2.105 120.848 118.700 0.072 0.000 2.347 15 N HA 0.056 4.796 4.740 0.000 0.000 0.278 15 N C 1.158 176.712 175.510 0.074 0.000 1.367 15 N CA 1.034 54.145 53.050 0.101 0.000 0.898 15 N CB 0.394 38.982 38.487 0.168 0.000 1.203 15 N HN 0.549 nan 8.380 nan 0.000 0.491 16 D N 2.413 122.845 120.400 0.054 0.000 2.378 16 D HA -0.093 4.548 4.640 0.000 0.000 0.227 16 D C 0.550 176.855 176.300 0.008 0.000 1.012 16 D CA 0.403 54.414 54.000 0.019 0.000 0.905 16 D CB -0.177 40.626 40.800 0.004 0.000 0.895 16 D HN 0.367 nan 8.370 nan 0.000 0.532 17 N N -0.214 118.527 118.700 0.069 0.000 2.463 17 N HA 0.089 4.829 4.740 0.000 0.000 0.181 17 N C -0.034 175.501 175.510 0.042 0.000 1.078 17 N CA 0.213 53.303 53.050 0.067 0.000 0.902 17 N CB 0.745 39.391 38.487 0.266 0.000 0.970 17 N HN 0.303 nan 8.380 nan 0.000 0.451 18 L N 0.349 121.598 121.223 0.043 0.000 2.365 18 L HA 0.346 4.686 4.340 0.000 0.000 0.273 18 L C -0.288 176.567 176.870 -0.026 0.000 1.000 18 L CA -0.496 54.352 54.840 0.013 0.000 0.819 18 L CB 2.273 44.320 42.059 -0.019 0.000 1.284 18 L HN -0.258 nan 8.230 nan 0.000 0.418 19 T N 3.840 118.376 114.554 -0.031 0.000 2.749 19 T HA 0.546 4.896 4.350 0.000 0.000 0.287 19 T C -0.396 174.278 174.700 -0.043 0.000 0.970 19 T CA -0.413 61.662 62.100 -0.042 0.000 0.980 19 T CB 0.890 69.730 68.868 -0.047 0.000 0.924 19 T HN 0.076 nan 8.240 nan 0.000 0.456 20 L N 4.117 125.307 121.223 -0.054 0.000 2.295 20 L HA 0.476 4.816 4.340 0.000 0.000 0.285 20 L C 0.330 177.162 176.870 -0.063 0.000 1.035 20 L CA -0.045 54.753 54.840 -0.070 0.000 0.806 20 L CB 1.395 43.406 42.059 -0.079 0.000 1.214 20 L HN 0.596 nan 8.230 nan 0.000 0.426 21 Q N 1.231 120.990 119.800 -0.069 0.000 2.433 21 Q HA 0.728 5.068 4.340 0.000 0.000 0.279 21 Q C 0.446 176.397 176.000 -0.081 0.000 1.105 21 Q CA -0.465 55.298 55.803 -0.067 0.000 0.815 21 Q CB 2.273 30.976 28.738 -0.058 0.000 1.403 21 Q HN 0.792 nan 8.270 nan 0.000 0.435 22 G N 1.109 109.861 108.800 -0.081 0.000 2.574 22 G HA2 -0.395 3.566 3.960 0.000 0.000 0.286 22 G HA3 -0.395 3.566 3.960 0.000 0.000 0.286 22 G C 0.662 175.512 174.900 -0.084 0.000 1.212 22 G CA 0.334 45.380 45.100 -0.089 0.000 0.979 22 G HN 0.872 nan 8.290 nan 0.000 0.557 23 A N 0.356 123.123 122.820 -0.088 0.000 2.119 23 A HA 0.583 4.903 4.320 0.000 0.000 0.217 23 A C 2.040 179.578 177.584 -0.078 0.000 1.153 23 A CA 1.726 53.717 52.037 -0.077 0.000 0.692 23 A CB -0.928 18.028 19.000 -0.072 0.000 0.799 23 A HN 2.580 nan 8.150 nan 0.000 0.458 24 A N -0.237 122.526 122.820 -0.094 0.000 2.608 24 A HA 0.356 4.676 4.320 0.000 0.000 0.239 24 A C -0.051 177.471 177.584 -0.103 0.000 1.018 24 A CA 0.936 52.906 52.037 -0.113 0.000 0.766 24 A CB -0.343 18.578 19.000 -0.131 0.000 0.928 24 A HN 1.255 nan 8.150 nan 0.000 0.512 25 L N 2.630 123.785 121.223 -0.113 0.000 2.506 25 L HA 0.733 5.073 4.340 0.000 0.000 0.257 25 L C -1.332 175.472 176.870 -0.109 0.000 0.964 25 L CA -0.888 53.897 54.840 -0.091 0.000 0.836 25 L CB 1.666 43.690 42.059 -0.059 0.000 1.384 25 L HN 0.627 nan 8.230 nan 0.000 0.410 26 I N 3.025 123.548 120.570 -0.079 0.000 2.355 26 I HA 0.286 4.456 4.170 0.000 0.000 0.288 26 I C 0.492 176.607 176.117 -0.003 0.000 0.999 26 I CA -0.471 60.794 61.300 -0.057 0.000 1.163 26 I CB 2.010 39.992 38.000 -0.029 0.000 1.316 26 I HN 0.714 nan 8.210 nan 0.000 0.454 27 T N 1.437 115.998 114.554 0.013 0.000 2.766 27 T HA 0.047 4.397 4.350 0.000 0.000 0.295 27 T C 0.840 175.575 174.700 0.058 0.000 1.024 27 T CA -0.183 61.938 62.100 0.034 0.000 1.018 27 T CB 1.417 70.311 68.868 0.043 0.000 1.002 27 T HN 0.715 nan 8.240 nan 0.000 0.532 28 Q N 0.349 120.181 119.800 0.053 0.000 2.224 28 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 28 Q C 2.072 178.116 176.000 0.075 0.000 0.970 28 Q CA 1.469 57.308 55.803 0.059 0.000 0.865 28 Q CB -0.333 28.433 28.738 0.047 0.000 0.922 28 Q HN 0.910 nan 8.270 nan 0.000 0.445 29 S N -1.638 114.111 115.700 0.082 0.000 2.607 29 S HA 0.145 4.615 4.470 0.000 0.000 0.224 29 S C 1.271 175.950 174.600 0.131 0.000 0.969 29 S CA 0.536 58.795 58.200 0.098 0.000 0.927 29 S CB 0.258 63.517 63.200 0.099 0.000 0.772 29 S HN 0.633 nan 8.310 nan 0.000 0.533 30 G N -0.036 108.849 108.800 0.141 0.000 2.175 30 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 30 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 30 G C 0.062 175.127 174.900 0.274 0.000 0.982 30 G CA 0.043 45.260 45.100 0.196 0.000 0.641 30 G HN 1.232 nan 8.290 nan 0.000 0.527 31 V N 0.893 120.929 119.914 0.204 0.000 2.539 31 V HA 0.809 4.929 4.120 0.000 0.000 0.292 31 V C 0.359 176.451 176.094 -0.003 0.000 1.045 31 V CA -0.890 61.502 62.300 0.153 0.000 0.945 31 V CB 1.548 33.418 31.823 0.078 0.000 0.993 31 V HN 0.858 nan 8.190 nan 0.000 0.464 32 L N 6.801 127.922 121.223 -0.170 0.000 2.261 32 L HA 0.473 4.813 4.340 0.000 0.000 0.289 32 L C 0.077 176.775 176.870 -0.288 0.000 1.059 32 L CA 0.433 55.023 54.840 -0.416 0.000 0.816 32 L CB 0.861 42.298 42.059 -1.035 0.000 1.191 32 L HN 0.771 nan 8.230 nan 0.000 0.431 33 Q N 5.683 125.370 119.800 -0.190 0.000 2.456 33 Q HA 0.224 4.564 4.340 0.000 0.000 0.234 33 Q C 0.879 176.810 176.000 -0.115 0.000 1.061 33 Q CA -0.277 55.455 55.803 -0.119 0.000 0.896 33 Q CB 1.367 30.067 28.738 -0.064 0.000 1.233 33 Q HN 0.805 nan 8.270 nan 0.000 0.506 34 L N 0.947 122.103 121.223 -0.111 0.000 2.042 34 L HA -0.124 4.216 4.340 0.000 0.000 0.210 34 L C 1.261 178.091 176.870 -0.066 0.000 1.076 34 L CA 1.273 56.044 54.840 -0.116 0.000 0.749 34 L CB -0.321 41.659 42.059 -0.130 0.000 0.893 34 L HN 0.600 nan 8.230 nan 0.000 0.432 35 T N -3.019 111.546 114.554 0.018 0.000 2.940 35 T HA 0.291 4.641 4.350 0.000 0.000 0.288 35 T C -0.301 174.419 174.700 0.034 0.000 1.033 35 T CA -0.945 61.181 62.100 0.042 0.000 1.033 35 T CB 2.375 71.341 68.868 0.163 0.000 1.079 35 T HN -0.043 nan 8.240 nan 0.000 0.496 36 K N 1.147 121.556 120.400 0.014 0.000 2.436 36 K HA 0.308 4.628 4.320 0.000 0.000 0.275 36 K C -0.887 175.733 176.600 0.035 0.000 0.999 36 K CA -0.190 56.101 56.287 0.008 0.000 0.980 36 K CB 0.149 32.640 32.500 -0.015 0.000 0.919 36 K HN 0.601 nan 8.250 nan 0.000 0.484 37 I N 4.200 124.787 120.570 0.027 0.000 2.478 37 I HA 0.152 4.323 4.170 0.000 0.000 0.287 37 I C -0.213 175.927 176.117 0.038 0.000 1.042 37 I CA -1.101 60.224 61.300 0.041 0.000 1.067 37 I CB 1.806 39.825 38.000 0.032 0.000 1.233 37 I HN 0.691 nan 8.210 nan 0.000 0.431 38 N N 4.441 123.173 118.700 0.054 0.000 2.297 38 N HA -0.030 4.710 4.740 0.000 0.000 0.232 38 N C 0.788 176.322 175.510 0.040 0.000 1.311 38 N CA -0.012 53.067 53.050 0.049 0.000 0.897 38 N CB 0.607 39.136 38.487 0.070 0.000 1.137 38 N HN 0.651 nan 8.380 nan 0.000 0.449 39 Q N 0.395 120.216 119.800 0.034 0.000 2.364 39 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 39 Q C 0.510 176.530 176.000 0.033 0.000 0.977 39 Q CA 1.107 56.928 55.803 0.030 0.000 0.885 39 Q CB 0.012 28.766 28.738 0.025 0.000 0.941 39 Q HN 0.536 nan 8.270 nan 0.000 0.464 40 N N -1.097 117.627 118.700 0.041 0.000 2.383 40 N HA 0.045 4.785 4.740 0.000 0.000 0.192 40 N C 0.838 176.370 175.510 0.037 0.000 1.141 40 N CA 0.932 54.007 53.050 0.040 0.000 0.851 40 N CB 0.349 38.866 38.487 0.050 0.000 0.976 40 N HN 0.280 nan 8.380 nan 0.000 0.465 41 G N -0.486 108.336 108.800 0.037 0.000 2.179 41 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 41 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 41 G C -0.171 174.744 174.900 0.026 0.000 0.977 41 G CA 0.358 45.476 45.100 0.030 0.000 0.641 41 G HN 0.262 nan 8.290 nan 0.000 0.533 42 M N 1.398 121.027 119.600 0.049 0.000 2.363 42 M HA 0.399 4.879 4.480 0.000 0.000 0.343 42 M C -2.235 174.130 176.300 0.107 0.000 1.165 42 M CA -2.698 52.641 55.300 0.064 0.000 1.046 42 M CB 1.063 33.742 32.600 0.132 0.000 1.648 42 M HN -0.000 nan 8.290 nan 0.000 0.452 43 P HA 0.276 nan 4.420 nan 0.000 0.276 43 P C -1.143 176.294 177.300 0.230 0.000 1.230 43 P CA -0.318 62.870 63.100 0.145 0.000 0.776 43 P CB 0.637 32.408 31.700 0.117 0.000 0.888 44 A N 5.071 127.995 122.820 0.172 0.000 2.310 44 A HA 0.552 4.872 4.320 0.000 0.000 0.299 44 A C 0.274 177.977 177.584 0.199 0.000 1.147 44 A CA -0.827 51.315 52.037 0.175 0.000 0.818 44 A CB 0.257 19.285 19.000 0.047 0.000 1.096 44 A HN 0.654 nan 8.150 nan 0.000 0.495 45 W N 0.888 122.225 121.300 0.062 0.000 2.030 45 W HA 0.444 5.104 4.660 0.000 0.000 0.360 45 W C -0.336 176.230 176.519 0.077 0.000 1.370 45 W CA -0.081 57.300 57.345 0.059 0.000 1.433 45 W CB -0.345 29.117 29.460 0.003 0.000 1.204 45 W HN 0.793 nan 8.180 nan 0.000 0.649 46 D N 0.309 120.792 120.400 0.138 0.000 2.723 46 D HA -0.217 4.424 4.640 0.000 0.000 0.236 46 D C -0.873 175.355 176.300 -0.120 0.000 1.138 46 D CA 1.394 55.379 54.000 -0.026 0.000 0.676 46 D CB -1.100 39.338 40.800 -0.603 0.000 1.069 46 D HN 0.498 nan 8.370 nan 0.000 0.430 47 S N -0.679 115.003 115.700 -0.030 0.000 2.513 47 S HA 0.806 5.276 4.470 0.000 0.000 0.299 47 S C -0.615 173.940 174.600 -0.076 0.000 1.087 47 S CA -0.155 58.005 58.200 -0.068 0.000 1.012 47 S CB 1.732 64.915 63.200 -0.029 0.000 1.044 47 S HN 0.140 nan 8.310 nan 0.000 0.485 48 T N 2.632 117.117 114.554 -0.115 0.000 2.921 48 T HA 0.742 5.092 4.350 0.000 0.000 0.297 48 T C -0.342 174.279 174.700 -0.131 0.000 1.013 48 T CA -0.678 61.336 62.100 -0.142 0.000 0.990 48 T CB 1.564 70.323 68.868 -0.182 0.000 1.023 48 T HN 0.868 nan 8.240 nan 0.000 0.447 49 G N 2.047 110.762 108.800 -0.141 0.000 2.706 49 G HA2 0.758 4.718 3.960 0.000 0.000 0.297 49 G HA3 0.758 4.718 3.960 0.000 0.000 0.297 49 G C -1.569 173.244 174.900 -0.145 0.000 1.403 49 G CA -0.912 44.110 45.100 -0.130 0.000 0.954 49 G HN 0.631 nan 8.290 nan 0.000 0.500 50 R N -0.014 120.413 120.500 -0.122 0.000 2.774 50 R HA 0.767 5.107 4.340 0.000 0.000 0.272 50 R C -1.444 174.804 176.300 -0.087 0.000 1.000 50 R CA -0.920 55.124 56.100 -0.094 0.000 0.906 50 R CB 2.527 32.801 30.300 -0.045 0.000 1.227 50 R HN 0.456 nan 8.270 nan 0.000 0.468 51 T N 2.412 116.917 114.554 -0.082 0.000 2.937 51 T HA 0.396 4.746 4.350 0.000 0.000 0.297 51 T C -0.913 173.788 174.700 0.001 0.000 0.991 51 T CA -0.701 61.351 62.100 -0.080 0.000 0.990 51 T CB 0.952 69.714 68.868 -0.177 0.000 0.991 51 T HN 0.079 nan 8.240 nan 0.000 0.440 52 L N 2.739 123.987 121.223 0.040 0.000 2.334 52 L HA 0.496 4.836 4.340 0.000 0.000 0.273 52 L C -0.077 176.872 176.870 0.132 0.000 1.013 52 L CA -1.063 53.817 54.840 0.066 0.000 0.816 52 L CB 1.229 43.287 42.059 -0.001 0.000 1.278 52 L HN 0.749 nan 8.230 nan 0.000 0.431 53 Y N 1.060 121.356 120.300 -0.007 0.000 2.442 53 Y HA 0.147 4.697 4.550 0.000 0.000 0.330 53 Y C 1.344 177.173 175.900 -0.117 0.000 1.129 53 Y CA -0.185 57.803 58.100 -0.188 0.000 1.365 53 Y CB 1.426 39.656 38.460 -0.384 0.000 1.233 53 Y HN 0.787 nan 8.280 nan 0.000 0.529 54 A N 5.910 128.402 122.820 -0.547 0.000 2.234 54 A HA -0.061 4.259 4.320 0.000 0.000 0.216 54 A C 0.330 177.635 177.584 -0.464 0.000 1.167 54 A CA 1.001 52.779 52.037 -0.432 0.000 0.698 54 A CB -0.349 18.453 19.000 -0.331 0.000 0.779 54 A HN 0.691 nan 8.150 nan 0.000 0.475 55 K N 0.389 120.361 120.400 -0.715 0.000 2.378 55 K HA 0.408 4.728 4.320 0.000 0.000 0.252 55 K C -3.038 173.557 176.600 -0.007 0.000 0.931 55 K CA -2.225 53.877 56.287 -0.308 0.000 0.794 55 K CB 2.317 34.658 32.500 -0.265 0.000 1.181 55 K HN -0.002 nan 8.250 nan 0.000 0.425 56 P HA 0.040 nan 4.420 nan 0.000 0.272 56 P C -0.543 176.988 177.300 0.384 0.000 1.223 56 P CA -0.473 62.779 63.100 0.253 0.000 0.784 56 P CB 1.061 32.941 31.700 0.300 0.000 0.923 57 V N 0.857 120.936 119.914 0.274 0.000 2.715 57 V HA 0.377 4.497 4.120 0.000 0.000 0.310 57 V C -0.514 175.505 176.094 -0.125 0.000 1.054 57 V CA -0.885 61.511 62.300 0.159 0.000 0.928 57 V CB 1.333 33.294 31.823 0.229 0.000 1.007 57 V HN 0.632 nan 8.190 nan 0.000 0.437 58 H N 4.974 123.694 119.070 -0.584 0.000 2.911 58 H HA 0.378 4.934 4.556 0.000 0.000 0.273 58 H C 0.593 175.721 175.328 -0.334 0.000 1.157 58 H CA -0.806 54.678 56.048 -0.941 0.000 1.402 58 H CB 1.106 30.189 29.762 -1.131 0.000 1.463 58 H HN 0.686 nan 8.280 nan 0.000 0.475 59 I N 5.601 126.166 120.570 -0.008 0.000 2.584 59 I HA -0.068 4.102 4.170 0.000 0.000 0.255 59 I C 0.457 176.728 176.117 0.256 0.000 1.145 59 I CA 0.910 62.297 61.300 0.146 0.000 1.462 59 I CB -0.350 37.773 38.000 0.205 0.000 1.102 59 I HN 0.621 nan 8.210 nan 0.000 0.433 60 W N 0.381 121.612 121.300 -0.115 0.000 2.989 60 W HA 0.461 5.121 4.660 0.000 0.000 0.344 60 W C -2.031 174.403 176.519 -0.142 0.000 1.233 60 W CA -1.132 56.142 57.345 -0.118 0.000 1.187 60 W CB 1.008 30.473 29.460 0.007 0.000 1.443 60 W HN -0.213 nan 8.180 nan 0.000 0.573 61 D N 1.535 121.841 120.400 -0.156 0.000 2.863 61 D HA 0.318 4.959 4.640 0.000 0.000 0.245 61 D C 0.790 176.974 176.300 -0.193 0.000 1.211 61 D CA -0.409 53.434 54.000 -0.261 0.000 0.888 61 D CB 2.081 42.778 40.800 -0.172 0.000 1.483 61 D HN 0.352 nan 8.370 nan 0.000 0.533 62 M N 1.116 120.510 119.600 -0.344 0.000 2.065 62 M HA -0.157 4.323 4.480 0.000 0.000 0.259 62 M C 1.987 178.285 176.300 -0.002 0.000 1.071 62 M CA 1.661 56.867 55.300 -0.157 0.000 1.109 62 M CB -0.587 31.917 32.600 -0.161 0.000 1.313 62 M HN 0.433 nan 8.290 nan 0.000 0.408 63 T N 0.667 115.214 114.554 -0.011 0.000 2.531 63 T HA -0.254 4.096 4.350 0.000 0.000 0.261 63 T C 1.827 176.549 174.700 0.037 0.000 1.141 63 T CA 2.808 64.919 62.100 0.020 0.000 1.176 63 T CB -1.163 67.719 68.868 0.024 0.000 0.863 63 T HN 0.644 nan 8.240 nan 0.000 0.424 64 T N -1.140 113.435 114.554 0.035 0.000 2.942 64 T HA 0.313 4.663 4.350 0.000 0.000 0.265 64 T C 1.930 176.676 174.700 0.076 0.000 1.062 64 T CA 1.208 63.335 62.100 0.045 0.000 1.139 64 T CB -0.534 68.352 68.868 0.030 0.000 0.883 64 T HN 0.885 nan 8.240 nan 0.000 0.468 65 G N 1.726 110.596 108.800 0.117 0.000 2.157 65 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 65 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 65 G C 0.246 175.263 174.900 0.195 0.000 0.979 65 G CA 0.338 45.555 45.100 0.195 0.000 0.650 65 G HN 1.190 nan 8.290 nan 0.000 0.529 66 T N -1.910 112.729 114.554 0.142 0.000 2.856 66 T HA 0.649 5.000 4.350 0.000 0.000 0.292 66 T C 0.118 174.920 174.700 0.170 0.000 0.980 66 T CA -0.103 62.065 62.100 0.113 0.000 1.091 66 T CB 2.553 71.449 68.868 0.046 0.000 0.936 66 T HN 1.460 nan 8.240 nan 0.000 0.503 67 V N 2.387 122.401 119.914 0.167 0.000 2.555 67 V HA 0.789 4.910 4.120 0.000 0.000 0.302 67 V C 0.220 176.421 176.094 0.178 0.000 1.038 67 V CA -0.776 61.658 62.300 0.224 0.000 0.887 67 V CB 1.097 33.047 31.823 0.212 0.000 0.991 67 V HN 1.413 nan 8.190 nan 0.000 0.434 68 A N 4.686 127.626 122.820 0.201 0.000 2.332 68 A HA 0.723 5.044 4.320 0.000 0.000 0.258 68 A C 0.346 178.118 177.584 0.314 0.000 1.087 68 A CA -0.102 52.052 52.037 0.194 0.000 0.802 68 A CB 0.509 19.608 19.000 0.165 0.000 1.042 68 A HN 0.999 nan 8.150 nan 0.000 0.489 69 S N -0.193 115.630 115.700 0.205 0.000 2.509 69 S HA 0.771 5.242 4.470 0.000 0.000 0.297 69 S C -0.756 173.960 174.600 0.193 0.000 1.118 69 S CA -0.282 58.000 58.200 0.138 0.000 1.074 69 S CB 0.663 63.845 63.200 -0.031 0.000 1.038 69 S HN 0.723 nan 8.310 nan 0.000 0.498 70 F N 0.043 120.041 119.950 0.080 0.000 2.664 70 F HA 0.854 5.381 4.527 0.000 0.000 0.317 70 F C -0.691 175.034 175.800 -0.125 0.000 1.108 70 F CA -1.041 56.895 58.000 -0.105 0.000 0.957 70 F CB 1.328 40.293 39.000 -0.059 0.000 1.365 70 F HN 0.515 nan 8.300 nan 0.000 0.475 71 E N 0.336 120.459 120.200 -0.128 0.000 2.352 71 E HA 0.503 4.854 4.350 0.000 0.000 0.280 71 E C -1.985 174.536 176.600 -0.130 0.000 0.930 71 E CA -0.604 55.708 56.400 -0.146 0.000 0.765 71 E CB 2.539 32.119 29.700 -0.199 0.000 1.219 71 E HN 0.934 nan 8.360 nan 0.000 0.434 72 T N 2.674 117.238 114.554 0.017 0.000 2.916 72 T HA 0.668 5.019 4.350 0.000 0.000 0.305 72 T C -1.540 173.232 174.700 0.119 0.000 1.119 72 T CA -0.559 61.622 62.100 0.134 0.000 1.008 72 T CB 1.032 70.053 68.868 0.255 0.000 1.129 72 T HN 0.482 nan 8.240 nan 0.000 0.480 73 R N 2.302 122.950 120.500 0.247 0.000 2.604 73 R HA 0.732 5.072 4.340 0.000 0.000 0.281 73 R C -1.442 175.129 176.300 0.452 0.000 1.020 73 R CA -0.766 55.430 56.100 0.160 0.000 0.899 73 R CB 1.696 32.022 30.300 0.043 0.000 1.205 73 R HN 0.637 nan 8.270 nan 0.000 0.450 74 F N -1.900 118.190 119.950 0.233 0.000 2.713 74 F HA 0.703 5.230 4.527 0.000 0.000 0.311 74 F C -1.169 174.757 175.800 0.212 0.000 1.141 74 F CA -0.991 57.185 58.000 0.293 0.000 0.939 74 F CB 1.806 40.976 39.000 0.282 0.000 1.325 74 F HN 0.223 nan 8.300 nan 0.000 0.453 75 S N 1.479 117.458 115.700 0.465 0.000 2.513 75 S HA 0.857 5.327 4.470 0.000 0.000 0.299 75 S C -1.300 173.623 174.600 0.538 0.000 1.087 75 S CA -0.611 57.777 58.200 0.313 0.000 1.012 75 S CB 1.554 64.912 63.200 0.264 0.000 1.044 75 S HN 0.799 nan 8.310 nan 0.000 0.485 76 F N -0.320 119.803 119.950 0.289 0.000 2.711 76 F HA 0.878 5.406 4.527 0.000 0.000 0.313 76 F C -0.846 175.130 175.800 0.293 0.000 1.141 76 F CA -1.001 57.156 58.000 0.262 0.000 0.941 76 F CB 1.083 40.179 39.000 0.160 0.000 1.349 76 F HN 0.502 nan 8.300 nan 0.000 0.464 77 S N 1.241 117.229 115.700 0.481 0.000 2.548 77 S HA 0.805 5.275 4.470 0.000 0.000 0.276 77 S C -1.501 173.337 174.600 0.397 0.000 1.129 77 S CA -0.651 57.761 58.200 0.354 0.000 0.931 77 S CB 1.451 64.878 63.200 0.379 0.000 1.068 77 S HN 0.819 nan 8.310 nan 0.000 0.480 78 I N 2.001 122.785 120.570 0.357 0.000 2.406 78 I HA 0.465 4.635 4.170 0.000 0.000 0.290 78 I C -0.192 176.001 176.117 0.126 0.000 0.999 78 I CA -0.336 61.095 61.300 0.218 0.000 1.124 78 I CB 1.854 40.033 38.000 0.299 0.000 1.289 78 I HN 0.776 nan 8.210 nan 0.000 0.441 79 E N 6.411 126.633 120.200 0.037 0.000 2.165 79 E HA 0.339 4.690 4.350 0.000 0.000 0.266 79 E C -1.185 175.402 176.600 -0.023 0.000 0.889 79 E CA -0.632 55.776 56.400 0.014 0.000 0.756 79 E CB 1.323 31.026 29.700 0.005 0.000 1.131 79 E HN 0.520 nan 8.360 nan 0.000 0.411 80 Q N 5.529 125.320 119.800 -0.015 0.000 2.509 80 Q HA 0.212 4.552 4.340 0.000 0.000 0.236 80 Q C -1.747 174.206 176.000 -0.078 0.000 1.073 80 Q CA -1.719 54.075 55.803 -0.015 0.000 0.867 80 Q CB 1.526 30.280 28.738 0.028 0.000 1.181 80 Q HN 0.481 nan 8.270 nan 0.000 0.526 81 P HA -0.140 nan 4.420 nan 0.000 0.222 81 P C -0.478 176.591 177.300 -0.385 0.000 1.153 81 P CA 0.932 63.809 63.100 -0.371 0.000 0.798 81 P CB 0.325 31.676 31.700 -0.582 0.000 0.796 82 Y N 0.140 120.448 120.300 0.014 0.000 2.334 82 Y HA 0.218 4.768 4.550 0.000 0.000 0.328 82 Y C 2.283 178.185 175.900 0.003 0.000 1.130 82 Y CA -0.458 57.646 58.100 0.006 0.000 1.163 82 Y CB 0.680 39.141 38.460 0.002 0.000 1.207 82 Y HN -0.212 nan 8.280 nan 0.000 0.471 83 T N -0.453 114.194 114.554 0.155 0.000 2.812 83 T HA 0.010 4.361 4.350 0.000 0.000 0.264 83 T C 0.345 175.088 174.700 0.071 0.000 1.042 83 T CA 0.687 62.836 62.100 0.080 0.000 1.140 83 T CB -0.153 68.746 68.868 0.052 0.000 0.870 83 T HN 0.720 nan 8.240 nan 0.000 0.445 84 R N 0.875 121.419 120.500 0.072 0.000 2.668 84 R HA 0.664 5.004 4.340 0.000 0.000 0.272 84 R C -3.222 173.067 176.300 -0.018 0.000 1.019 84 R CA -2.046 54.069 56.100 0.025 0.000 0.894 84 R CB 0.592 30.892 30.300 -0.001 0.000 1.228 84 R HN -0.014 nan 8.270 nan 0.000 0.460 85 P HA 0.110 nan 4.420 nan 0.000 0.286 85 P C -0.552 176.772 177.300 0.039 0.000 1.293 85 P CA -0.633 62.451 63.100 -0.027 0.000 0.770 85 P CB 0.507 32.160 31.700 -0.078 0.000 1.206 86 L N 1.562 122.833 121.223 0.081 0.000 2.453 86 L HA 0.193 4.533 4.340 0.000 0.000 0.272 86 L C -1.569 175.415 176.870 0.189 0.000 1.182 86 L CA -0.917 54.005 54.840 0.137 0.000 0.858 86 L CB -1.032 41.126 42.059 0.165 0.000 1.120 86 L HN 0.359 nan 8.230 nan 0.000 0.474 87 P HA 0.399 nan 4.420 nan 0.000 0.272 87 P C -1.272 176.179 177.300 0.253 0.000 1.230 87 P CA -0.398 62.817 63.100 0.192 0.000 0.788 87 P CB 1.385 33.178 31.700 0.155 0.000 0.949 88 A N 0.811 123.754 122.820 0.204 0.000 2.601 88 A HA 0.423 4.743 4.320 0.000 0.000 0.291 88 A C -0.154 177.570 177.584 0.234 0.000 1.075 88 A CA -0.449 51.701 52.037 0.188 0.000 0.671 88 A CB 0.776 19.731 19.000 -0.075 0.000 1.277 88 A HN 0.484 nan 8.150 nan 0.000 0.417 89 D N -0.545 119.995 120.400 0.233 0.000 2.469 89 D HA 0.414 5.054 4.640 0.000 0.000 0.240 89 D C 0.790 177.203 176.300 0.187 0.000 1.087 89 D CA 1.555 55.657 54.000 0.170 0.000 0.876 89 D CB 1.507 42.365 40.800 0.095 0.000 1.160 89 D HN 1.336 nan 8.370 nan 0.000 0.497 90 G N 0.775 109.688 108.800 0.188 0.000 2.357 90 G HA2 0.281 4.241 3.960 0.000 0.000 0.289 90 G HA3 0.281 4.241 3.960 0.000 0.000 0.289 90 G C -2.034 172.801 174.900 -0.109 0.000 1.302 90 G CA -0.456 44.746 45.100 0.170 0.000 0.936 90 G HN 0.164 nan 8.290 nan 0.000 0.513 91 L N -2.171 119.057 121.223 0.009 0.000 2.376 91 L HA 0.993 5.333 4.340 0.000 0.000 0.258 91 L C -0.301 176.612 176.870 0.071 0.000 1.013 91 L CA -1.383 53.402 54.840 -0.091 0.000 0.822 91 L CB 1.876 43.834 42.059 -0.167 0.000 1.388 91 L HN 1.344 nan 8.230 nan 0.000 0.413 92 V N -0.105 119.822 119.914 0.022 0.000 2.971 92 V HA 0.582 4.702 4.120 0.000 0.000 0.309 92 V C -0.913 175.280 176.094 0.165 0.000 1.130 92 V CA -0.556 61.825 62.300 0.135 0.000 0.964 92 V CB 1.619 33.465 31.823 0.037 0.000 1.029 92 V HN 0.920 nan 8.190 nan 0.000 0.427 93 F N 5.422 125.473 119.950 0.169 0.000 2.415 93 F HA 0.876 5.403 4.527 0.000 0.000 0.348 93 F C -0.806 175.145 175.800 0.252 0.000 1.119 93 F CA -0.795 57.267 58.000 0.103 0.000 1.069 93 F CB 1.148 40.285 39.000 0.229 0.000 1.124 93 F HN 0.638 nan 8.300 nan 0.000 0.472 94 F N 4.502 123.881 119.950 -0.951 0.000 2.645 94 F HA 0.781 5.308 4.527 0.000 0.000 0.310 94 F C -1.938 173.431 175.800 -0.719 0.000 1.102 94 F CA -1.470 56.095 58.000 -0.724 0.000 0.952 94 F CB 1.768 40.528 39.000 -0.400 0.000 1.326 94 F HN 0.335 nan 8.300 nan 0.000 0.456 95 M N 2.244 121.537 119.600 -0.512 0.000 2.326 95 M HA 0.757 5.237 4.480 0.000 0.000 0.306 95 M C -0.323 175.899 176.300 -0.130 0.000 1.054 95 M CA -0.515 54.526 55.300 -0.432 0.000 0.922 95 M CB 2.184 34.589 32.600 -0.326 0.000 1.632 95 M HN 1.066 nan 8.290 nan 0.000 0.436 96 G N 2.068 110.813 108.800 -0.092 0.000 2.682 96 G HA2 0.694 4.654 3.960 0.000 0.000 0.303 96 G HA3 0.694 4.654 3.960 0.000 0.000 0.303 96 G C -3.436 171.488 174.900 0.041 0.000 1.341 96 G CA -1.124 43.998 45.100 0.037 0.000 0.784 96 G HN 0.301 nan 8.290 nan 0.000 0.497 97 P HA 0.186 nan 4.420 nan 0.000 0.267 97 P C 0.654 177.983 177.300 0.047 0.000 1.200 97 P CA 0.153 63.292 63.100 0.065 0.000 0.772 97 P CB 0.442 32.176 31.700 0.057 0.000 0.855 98 T N -0.705 113.876 114.554 0.046 0.000 2.828 98 T HA 0.258 4.608 4.350 0.000 0.000 0.290 98 T C 0.263 174.964 174.700 0.002 0.000 1.019 98 T CA -0.574 61.541 62.100 0.024 0.000 1.031 98 T CB 0.047 68.929 68.868 0.024 0.000 1.001 98 T HN 0.238 nan 8.240 nan 0.000 0.531 99 K N -0.398 119.994 120.400 -0.014 0.000 3.069 99 K HA -0.144 4.176 4.320 0.000 0.000 0.267 99 K C 0.369 176.960 176.600 -0.015 0.000 1.082 99 K CA 0.988 57.260 56.287 -0.024 0.000 0.782 99 K CB -2.388 30.092 32.500 -0.034 0.000 1.230 99 K HN 1.028 nan 8.250 nan 0.000 0.488 100 S N -0.893 114.807 115.700 0.000 0.000 2.632 100 S HA 0.710 5.180 4.470 0.000 0.000 0.271 100 S C 0.143 174.738 174.600 -0.008 0.000 1.260 100 S CA -0.843 57.359 58.200 0.003 0.000 1.010 100 S CB 2.334 65.553 63.200 0.032 0.000 0.965 100 S HN 0.101 nan 8.310 nan 0.000 0.534 101 K N 1.048 121.431 120.400 -0.029 0.000 2.295 101 K HA 0.638 4.958 4.320 0.000 0.000 0.239 101 K C -2.744 173.811 176.600 -0.074 0.000 0.991 101 K CA -2.276 53.984 56.287 -0.046 0.000 0.845 101 K CB 0.769 33.239 32.500 -0.051 0.000 1.197 101 K HN 0.478 nan 8.250 nan 0.000 0.441 102 P HA 0.071 nan 4.420 nan 0.000 0.268 102 P C -0.888 176.327 177.300 -0.141 0.000 1.204 102 P CA -0.036 62.979 63.100 -0.141 0.000 0.768 102 P CB 1.135 32.751 31.700 -0.139 0.000 0.842 103 A N 3.927 126.641 122.820 -0.176 0.000 3.176 103 A HA 0.205 4.525 4.320 0.000 0.000 0.182 103 A C 0.499 177.998 177.584 -0.142 0.000 2.036 103 A CA -0.021 51.928 52.037 -0.146 0.000 0.938 103 A CB -0.408 18.496 19.000 -0.160 0.000 1.909 103 A HN 0.524 nan 8.150 nan 0.000 0.760 104 Q N -0.037 119.686 119.800 -0.128 0.000 2.352 104 Q HA 0.385 4.726 4.340 0.000 0.000 0.260 104 Q C 0.585 176.548 176.000 -0.063 0.000 0.976 104 Q CA 0.545 56.285 55.803 -0.106 0.000 0.881 104 Q CB 0.904 29.547 28.738 -0.158 0.000 1.235 104 Q HN 0.773 nan 8.270 nan 0.000 0.419 105 G N 0.802 109.471 108.800 -0.219 0.000 2.546 105 G HA2 0.259 4.220 3.960 0.000 0.000 0.239 105 G HA3 0.259 4.220 3.960 0.000 0.000 0.239 105 G C -0.575 174.207 174.900 -0.197 0.000 1.476 105 G CA -0.131 44.770 45.100 -0.331 0.000 1.064 105 G HN 0.618 nan 8.290 nan 0.000 0.561 106 Y N -1.368 118.956 120.300 0.041 0.000 2.885 106 Y HA -0.313 4.237 4.550 0.000 0.000 0.466 106 Y C 2.423 178.307 175.900 -0.027 0.000 1.189 106 Y CA 0.793 58.888 58.100 -0.008 0.000 2.539 106 Y CB -1.686 36.770 38.460 -0.008 0.000 1.224 106 Y HN 0.776 nan 8.280 nan 0.000 0.631 107 G N -1.235 107.633 108.800 0.113 0.000 2.527 107 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 107 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 107 G C 0.821 175.747 174.900 0.042 0.000 1.117 107 G CA 1.183 46.333 45.100 0.083 0.000 0.759 107 G HN 0.558 nan 8.290 nan 0.000 0.556 108 Y N -0.363 120.083 120.300 0.243 0.000 2.490 108 Y HA 0.338 4.888 4.550 0.000 0.000 0.281 108 Y C 1.726 177.644 175.900 0.030 0.000 1.174 108 Y CA -0.751 57.413 58.100 0.107 0.000 1.295 108 Y CB -0.060 38.419 38.460 0.031 0.000 1.062 108 Y HN 0.016 nan 8.280 nan 0.000 0.522 109 L N -0.385 120.889 121.223 0.084 0.000 4.269 109 L HA -0.384 3.956 4.340 0.000 0.000 0.431 109 L C 1.487 178.259 176.870 -0.164 0.000 1.139 109 L CA 0.969 55.782 54.840 -0.045 0.000 0.982 109 L CB -2.004 40.038 42.059 -0.029 0.000 1.915 109 L HN 0.530 nan 8.230 nan 0.000 1.015 110 G N 0.152 108.867 108.800 -0.141 0.000 2.148 110 G HA2 -0.331 3.630 3.960 0.000 0.000 0.254 110 G HA3 -0.331 3.630 3.960 0.000 0.000 0.254 110 G C 0.508 175.175 174.900 -0.387 0.000 0.981 110 G CA 0.537 45.493 45.100 -0.240 0.000 0.670 110 G HN 0.856 nan 8.290 nan 0.000 0.528 111 I N -4.561 115.742 120.570 -0.445 0.000 4.338 111 I HA 0.671 4.841 4.170 0.000 0.000 0.329 111 I C 0.012 175.644 176.117 -0.808 0.000 1.378 111 I CA -0.589 60.262 61.300 -0.748 0.000 1.170 111 I CB 0.320 37.646 38.000 -1.122 0.000 1.206 111 I HN -0.063 nan 8.210 nan 0.000 0.432 112 F N 0.957 120.763 119.950 -0.240 0.000 2.603 112 F HA 0.514 5.042 4.527 0.000 0.000 0.317 112 F C 0.873 176.500 175.800 -0.288 0.000 1.066 112 F CA -0.899 56.913 58.000 -0.313 0.000 0.941 112 F CB 1.222 39.979 39.000 -0.405 0.000 1.291 112 F HN -0.252 nan 8.300 nan 0.000 0.472 113 N N 0.821 119.495 118.700 -0.043 0.000 2.356 113 N HA 0.064 4.804 4.740 0.000 0.000 0.178 113 N C -0.609 174.587 175.510 -0.524 0.000 1.075 113 N CA 0.344 53.272 53.050 -0.204 0.000 0.889 113 N CB 0.081 38.564 38.487 -0.007 0.000 0.999 113 N HN 0.796 nan 8.380 nan 0.000 0.464 114 N N -2.077 116.325 118.700 -0.496 0.000 3.261 114 N HA -0.005 4.735 4.740 0.000 0.000 0.248 114 N C -0.433 174.878 175.510 -0.332 0.000 1.498 114 N CA -0.400 52.328 53.050 -0.535 0.000 0.884 114 N CB 0.715 39.077 38.487 -0.209 0.000 1.428 114 N HN -0.159 nan 8.380 nan 0.000 0.517 115 S N -1.245 114.304 115.700 -0.251 0.000 2.650 115 S HA -0.023 4.447 4.470 0.000 0.000 0.219 115 S C 0.564 174.962 174.600 -0.337 0.000 0.960 115 S CA -0.010 57.882 58.200 -0.514 0.000 0.925 115 S CB -0.367 62.472 63.200 -0.600 0.000 0.775 115 S HN 0.535 nan 8.310 nan 0.000 0.525 116 K N 1.911 122.212 120.400 -0.164 0.000 2.401 116 K HA 0.044 4.365 4.320 0.000 0.000 0.278 116 K C -0.082 176.509 176.600 -0.014 0.000 1.018 116 K CA -0.243 56.026 56.287 -0.030 0.000 0.981 116 K CB 0.398 32.948 32.500 0.084 0.000 0.933 116 K HN 0.374 nan 8.250 nan 0.000 0.477 117 Q N 3.731 123.524 119.800 -0.012 0.000 2.361 117 Q HA 0.044 4.385 4.340 0.000 0.000 0.250 117 Q C -1.415 174.653 176.000 0.113 0.000 1.023 117 Q CA -0.253 55.555 55.803 0.009 0.000 0.915 117 Q CB 0.782 29.508 28.738 -0.019 0.000 1.238 117 Q HN 0.516 nan 8.270 nan 0.000 0.451 118 D N 3.359 123.919 120.400 0.267 0.000 2.863 118 D HA 0.143 4.783 4.640 0.000 0.000 0.245 118 D C -0.134 176.259 176.300 0.155 0.000 1.211 118 D CA -0.361 53.721 54.000 0.137 0.000 0.888 118 D CB 1.287 42.031 40.800 -0.093 0.000 1.483 118 D HN 0.727 nan 8.370 nan 0.000 0.533 119 N N 0.590 119.331 118.700 0.069 0.000 2.364 119 N HA -0.168 4.572 4.740 0.000 0.000 0.183 119 N C 1.622 177.165 175.510 0.056 0.000 1.022 119 N CA 1.008 54.104 53.050 0.076 0.000 0.883 119 N CB 0.208 38.724 38.487 0.047 0.000 0.965 119 N HN 0.367 nan 8.380 nan 0.000 0.438 120 S N -0.366 115.311 115.700 -0.038 0.000 2.555 120 S HA -0.072 4.398 4.470 0.000 0.000 0.230 120 S C 1.360 175.921 174.600 -0.064 0.000 0.978 120 S CA 0.362 58.516 58.200 -0.077 0.000 0.934 120 S CB -0.382 62.723 63.200 -0.158 0.000 0.766 120 S HN 0.314 nan 8.310 nan 0.000 0.533 121 Y N 1.783 122.128 120.300 0.075 0.000 2.314 121 Y HA 0.089 4.640 4.550 0.000 0.000 0.293 121 Y C 1.361 177.306 175.900 0.075 0.000 1.129 121 Y CA 0.696 58.857 58.100 0.102 0.000 1.201 121 Y CB -0.769 37.836 38.460 0.243 0.000 0.999 121 Y HN 0.343 nan 8.280 nan 0.000 0.541 122 Q N 0.615 120.555 119.800 0.233 0.000 2.439 122 Q HA -0.197 4.144 4.340 0.000 0.000 0.325 122 Q C -0.699 175.385 176.000 0.140 0.000 1.372 122 Q CA 0.846 56.744 55.803 0.159 0.000 0.909 122 Q CB -2.181 26.634 28.738 0.128 0.000 1.167 122 Q HN 0.245 nan 8.270 nan 0.000 0.418 123 T N 0.787 115.441 114.554 0.166 0.000 2.881 123 T HA 0.645 4.995 4.350 0.000 0.000 0.290 123 T C -1.017 173.759 174.700 0.125 0.000 1.000 123 T CA -0.700 61.450 62.100 0.084 0.000 0.978 123 T CB 1.617 70.411 68.868 -0.125 0.000 0.997 123 T HN 0.275 nan 8.240 nan 0.000 0.443 124 L N 2.682 123.951 121.223 0.078 0.000 2.362 124 L HA 0.917 5.257 4.340 0.000 0.000 0.275 124 L C -0.231 176.697 176.870 0.096 0.000 0.998 124 L CA 0.103 55.004 54.840 0.100 0.000 0.820 124 L CB 1.391 43.491 42.059 0.068 0.000 1.270 124 L HN 0.807 nan 8.230 nan 0.000 0.415 125 G N 3.331 112.224 108.800 0.155 0.000 2.696 125 G HA2 0.612 4.572 3.960 0.000 0.000 0.295 125 G HA3 0.612 4.572 3.960 0.000 0.000 0.295 125 G C -2.069 172.959 174.900 0.213 0.000 1.398 125 G CA -0.568 44.632 45.100 0.167 0.000 0.920 125 G HN 0.453 nan 8.290 nan 0.000 0.492 126 V N 1.712 121.792 119.914 0.277 0.000 2.349 126 V HA 0.387 4.508 4.120 0.000 0.000 0.284 126 V C 0.079 176.208 176.094 0.059 0.000 1.014 126 V CA -0.696 61.719 62.300 0.190 0.000 0.826 126 V CB 0.875 32.896 31.823 0.329 0.000 1.009 126 V HN 0.944 nan 8.190 nan 0.000 0.431 127 E N 4.199 124.344 120.200 -0.090 0.000 2.250 127 E HA 0.644 4.995 4.350 0.000 0.000 0.269 127 E C -1.518 174.787 176.600 -0.493 0.000 1.018 127 E CA -0.720 55.613 56.400 -0.112 0.000 0.873 127 E CB 1.748 31.480 29.700 0.052 0.000 1.134 127 E HN 0.404 nan 8.360 nan 0.000 0.403 128 F N 1.195 121.224 119.950 0.131 0.000 2.564 128 F HA 0.211 4.738 4.527 0.000 0.000 0.361 128 F C -0.372 175.496 175.800 0.114 0.000 1.161 128 F CA -0.950 57.163 58.000 0.188 0.000 1.198 128 F CB 1.198 40.275 39.000 0.127 0.000 1.424 128 F HN 0.411 nan 8.300 nan 0.000 0.517 129 D N 1.433 121.846 120.400 0.022 0.000 2.317 129 D HA 0.132 4.772 4.640 0.000 0.000 0.252 129 D C 1.059 177.252 176.300 -0.178 0.000 1.174 129 D CA 0.242 54.153 54.000 -0.149 0.000 0.866 129 D CB 1.532 42.055 40.800 -0.462 0.000 1.127 129 D HN 0.549 nan 8.370 nan 0.000 0.467 130 T N 0.797 115.362 114.554 0.019 0.000 3.054 130 T HA 0.200 4.550 4.350 0.000 0.000 0.255 130 T C 0.288 175.040 174.700 0.087 0.000 1.035 130 T CA -0.448 61.676 62.100 0.040 0.000 0.941 130 T CB -0.088 68.867 68.868 0.144 0.000 1.026 130 T HN 0.221 nan 8.240 nan 0.000 0.533 131 F N 1.672 121.588 119.950 -0.057 0.000 2.547 131 F HA 0.648 5.175 4.527 0.001 0.000 0.316 131 F C -0.415 175.332 175.800 -0.087 0.000 1.121 131 F CA -1.206 56.759 58.000 -0.058 0.000 0.911 131 F CB 2.340 41.317 39.000 -0.039 0.000 1.179 131 F HN -0.062 nan 8.300 nan 0.000 0.443 132 S N 5.078 120.346 115.700 -0.720 0.000 2.411 132 S HA 0.345 4.815 4.470 0.000 0.000 0.304 132 S C -0.322 173.983 174.600 -0.491 0.000 1.098 132 S CA -0.441 57.480 58.200 -0.465 0.000 1.068 132 S CB -0.726 62.235 63.200 -0.398 0.000 1.032 132 S HN 0.751 nan 8.310 nan 0.000 0.511 133 N N 5.007 123.458 118.700 -0.415 0.000 2.364 133 N HA 0.343 5.084 4.740 0.000 0.000 0.264 133 N C -1.755 173.329 175.510 -0.710 0.000 1.263 133 N CA -1.505 51.134 53.050 -0.684 0.000 0.959 133 N CB 0.064 37.584 38.487 -1.612 0.000 1.204 133 N HN 0.227 nan 8.380 nan 0.000 0.550 134 P HA -0.120 nan 4.420 nan 0.000 0.218 134 P C 0.312 177.520 177.300 -0.153 0.000 1.148 134 P CA 1.317 64.258 63.100 -0.265 0.000 0.822 134 P CB -0.005 31.650 31.700 -0.074 0.000 0.784 135 W N -1.639 119.664 121.300 0.006 0.000 3.256 135 W HA 0.279 4.940 4.660 0.000 0.000 0.269 135 W C -0.236 176.272 176.519 -0.018 0.000 1.310 135 W CA -0.331 57.009 57.345 -0.009 0.000 1.673 135 W CB -0.916 28.536 29.460 -0.014 0.000 1.115 135 W HN -0.225 nan 8.180 nan 0.000 0.686 136 D N 2.394 122.665 120.400 -0.215 0.000 2.340 136 D HA 0.231 4.872 4.640 0.000 0.000 0.251 136 D C -1.813 174.420 176.300 -0.113 0.000 1.080 136 D CA -1.438 52.505 54.000 -0.095 0.000 0.971 136 D CB 1.142 41.890 40.800 -0.087 0.000 1.137 136 D HN -0.167 nan 8.370 nan 0.000 0.475 137 P HA 0.207 nan 4.420 nan 0.000 0.277 137 P C -2.214 175.020 177.300 -0.111 0.000 1.271 137 P CA -1.101 61.917 63.100 -0.137 0.000 0.795 137 P CB 0.332 31.915 31.700 -0.195 0.000 1.101 138 P HA -0.059 nan 4.420 nan 0.000 0.219 138 P C 0.067 177.322 177.300 -0.074 0.000 1.150 138 P CA 1.400 64.445 63.100 -0.091 0.000 0.814 138 P CB 0.028 31.684 31.700 -0.073 0.000 0.787 139 Q N 0.118 119.895 119.800 -0.038 0.000 2.304 139 Q HA 0.377 4.717 4.340 0.000 0.000 0.260 139 Q C -0.231 175.816 176.000 0.079 0.000 0.965 139 Q CA -0.153 55.646 55.803 -0.006 0.000 0.898 139 Q CB 0.752 29.491 28.738 0.002 0.000 1.196 139 Q HN -0.017 nan 8.270 nan 0.000 0.402 140 V N -0.567 119.336 119.914 -0.018 0.000 3.012 140 V HA 0.775 4.895 4.120 0.000 0.000 0.307 140 V C -2.584 173.391 176.094 -0.198 0.000 1.166 140 V CA -2.266 59.987 62.300 -0.077 0.000 0.974 140 V CB 1.705 33.462 31.823 -0.111 0.000 1.040 140 V HN 0.713 nan 8.190 nan 0.000 0.428 141 P HA 0.459 nan 4.420 nan 0.000 0.276 141 P C -1.178 175.899 177.300 -0.372 0.000 1.261 141 P CA 0.138 62.968 63.100 -0.451 0.000 0.800 141 P CB 0.590 31.890 31.700 -0.668 0.000 1.066 142 H N -1.700 117.378 119.070 0.013 0.000 3.012 142 H HA 0.518 5.074 4.556 0.000 0.000 0.367 142 H C -0.979 174.548 175.328 0.332 0.000 1.211 142 H CA -1.021 55.151 56.048 0.207 0.000 1.139 142 H CB 0.795 30.605 29.762 0.080 0.000 1.838 142 H HN 0.182 nan 8.280 nan 0.000 0.550 143 I N 1.384 122.215 120.570 0.434 0.000 2.440 143 I HA 0.500 4.670 4.170 0.000 0.000 0.294 143 I C 0.577 176.782 176.117 0.147 0.000 0.995 143 I CA -0.281 61.062 61.300 0.071 0.000 1.306 143 I CB 1.724 39.703 38.000 -0.036 0.000 1.407 143 I HN 0.776 nan 8.210 nan 0.000 0.501 144 G N 5.895 114.723 108.800 0.048 0.000 2.706 144 G HA2 0.665 4.625 3.960 0.000 0.000 0.297 144 G HA3 0.665 4.625 3.960 0.000 0.000 0.297 144 G C -1.182 173.754 174.900 0.061 0.000 1.403 144 G CA -0.508 44.656 45.100 0.106 0.000 0.954 144 G HN 0.451 nan 8.290 nan 0.000 0.500 145 I N 1.927 122.544 120.570 0.079 0.000 2.312 145 I HA 0.226 4.396 4.170 0.000 0.000 0.290 145 I C -0.914 175.263 176.117 0.100 0.000 1.008 145 I CA -0.695 60.665 61.300 0.100 0.000 1.226 145 I CB 1.602 39.665 38.000 0.106 0.000 1.371 145 I HN 0.226 nan 8.210 nan 0.000 0.468 146 D N 6.847 127.323 120.400 0.127 0.000 2.329 146 D HA 0.293 4.933 4.640 0.000 0.000 0.232 146 D C -0.452 175.940 176.300 0.153 0.000 1.088 146 D CA -0.108 53.970 54.000 0.131 0.000 0.835 146 D CB 2.236 43.162 40.800 0.210 0.000 1.078 146 D HN 0.045 nan 8.370 nan 0.000 0.495 147 V N 4.138 124.112 119.914 0.100 0.000 2.284 147 V HA 0.185 4.305 4.120 0.000 0.000 0.274 147 V C 0.384 176.540 176.094 0.104 0.000 1.023 147 V CA -0.822 61.543 62.300 0.108 0.000 0.808 147 V CB 0.467 32.334 31.823 0.073 0.000 1.035 147 V HN 0.543 nan 8.190 nan 0.000 0.445 148 N N 1.917 120.744 118.700 0.211 0.000 2.708 148 N HA -0.184 4.557 4.740 0.000 0.000 0.251 148 N C 0.010 175.500 175.510 -0.033 0.000 1.123 148 N CA 1.590 54.798 53.050 0.262 0.000 0.739 148 N CB -0.625 37.995 38.487 0.222 0.000 1.113 148 N HN 0.837 nan 8.380 nan 0.000 0.561 149 S N -1.173 114.274 115.700 -0.421 0.000 2.586 149 S HA 0.429 4.899 4.470 0.000 0.000 0.277 149 S C 0.291 174.195 174.600 -1.159 0.000 1.131 149 S CA -0.672 56.913 58.200 -1.026 0.000 0.848 149 S CB 0.828 63.757 63.200 -0.451 0.000 1.091 149 S HN 0.005 nan 8.310 nan 0.000 0.453 150 I N 2.746 122.508 120.570 -1.347 0.000 2.928 150 I HA 0.288 4.458 4.170 0.000 0.000 0.266 150 I C 1.216 177.085 176.117 -0.413 0.000 1.234 150 I CA 0.686 61.537 61.300 -0.748 0.000 1.483 150 I CB -0.240 37.290 38.000 -0.782 0.000 1.097 150 I HN 0.620 nan 8.210 nan 0.000 0.455 151 R N 1.082 121.329 120.500 -0.421 0.000 2.308 151 R HA 0.220 4.560 4.340 0.000 0.000 0.325 151 R C -0.087 176.181 176.300 -0.054 0.000 1.161 151 R CA -0.099 55.931 56.100 -0.115 0.000 1.022 151 R CB 0.054 30.299 30.300 -0.093 0.000 1.091 151 R HN 0.206 nan 8.270 nan 0.000 0.497 152 S N 4.192 119.907 115.700 0.026 0.000 2.558 152 S HA -0.063 4.408 4.470 0.000 0.000 0.287 152 S C 1.650 176.262 174.600 0.020 0.000 1.321 152 S CA -0.140 58.080 58.200 0.034 0.000 1.048 152 S CB 0.471 63.710 63.200 0.064 0.000 0.844 152 S HN 0.736 nan 8.310 nan 0.000 0.512 153 I N -1.668 118.918 120.570 0.027 0.000 3.226 153 I HA 0.369 4.540 4.170 0.000 0.000 0.277 153 I C 0.469 176.604 176.117 0.030 0.000 1.243 153 I CA 0.451 61.767 61.300 0.026 0.000 1.459 153 I CB 0.086 38.107 38.000 0.034 0.000 1.093 153 I HN 0.279 nan 8.210 nan 0.000 0.453 154 K N 0.493 120.915 120.400 0.036 0.000 2.525 154 K HA 0.553 4.873 4.320 0.000 0.000 0.254 154 K C -1.227 175.392 176.600 0.032 0.000 0.934 154 K CA -0.343 55.966 56.287 0.036 0.000 0.802 154 K CB 2.365 34.897 32.500 0.053 0.000 1.295 154 K HN 0.008 nan 8.250 nan 0.000 0.433 155 T N 2.493 117.056 114.554 0.015 0.000 2.893 155 T HA 0.494 4.844 4.350 0.000 0.000 0.293 155 T C -1.864 172.861 174.700 0.043 0.000 1.027 155 T CA -0.459 61.639 62.100 -0.002 0.000 0.988 155 T CB 1.449 70.239 68.868 -0.130 0.000 1.043 155 T HN 0.475 nan 8.240 nan 0.000 0.461 156 Q N 3.510 123.372 119.800 0.104 0.000 2.295 156 Q HA 0.471 4.811 4.340 0.000 0.000 0.259 156 Q C -2.927 173.205 176.000 0.220 0.000 0.966 156 Q CA -1.883 54.010 55.803 0.149 0.000 0.763 156 Q CB 1.751 30.587 28.738 0.163 0.000 1.283 156 Q HN 0.231 nan 8.270 nan 0.000 0.445 157 P HA 0.313 nan 4.420 nan 0.000 0.271 157 P C -1.163 176.225 177.300 0.147 0.000 1.218 157 P CA -0.010 63.185 63.100 0.158 0.000 0.780 157 P CB 0.260 32.015 31.700 0.091 0.000 0.901 158 F N -0.998 118.856 119.950 -0.161 0.000 2.645 158 F HA 0.549 5.076 4.527 0.000 0.000 0.310 158 F C -1.122 174.547 175.800 -0.218 0.000 1.102 158 F CA -1.408 56.239 58.000 -0.588 0.000 0.952 158 F CB 1.546 39.892 39.000 -1.090 0.000 1.326 158 F HN 0.163 nan 8.300 nan 0.000 0.456 159 Q N 2.768 122.572 119.800 0.007 0.000 2.278 159 Q HA 0.485 4.825 4.340 0.000 0.000 0.257 159 Q C -1.319 174.787 176.000 0.175 0.000 0.928 159 Q CA -1.073 54.764 55.803 0.057 0.000 0.932 159 Q CB 1.563 30.415 28.738 0.189 0.000 1.221 159 Q HN 0.866 nan 8.270 nan 0.000 0.434 160 L N 3.991 125.206 121.223 -0.013 0.000 2.410 160 L HA 0.141 4.481 4.340 0.000 0.000 0.273 160 L C -0.458 176.367 176.870 -0.074 0.000 1.152 160 L CA 0.627 55.532 54.840 0.109 0.000 0.855 160 L CB 0.923 43.004 42.059 0.037 0.000 1.129 160 L HN 0.602 nan 8.230 nan 0.000 0.463 161 D N 4.065 124.235 120.400 -0.383 0.000 2.518 161 D HA 0.045 4.685 4.640 0.000 0.000 0.230 161 D C -0.248 175.918 176.300 -0.222 0.000 1.138 161 D CA -0.398 53.306 54.000 -0.494 0.000 0.964 161 D CB -0.108 40.057 40.800 -1.058 0.000 1.011 161 D HN 0.483 nan 8.370 nan 0.000 0.517 162 N N 1.446 120.094 118.700 -0.088 0.000 2.030 162 N HA -0.112 4.628 4.740 0.000 0.000 0.292 162 N C 1.452 176.957 175.510 -0.009 0.000 1.315 162 N CA 1.781 54.820 53.050 -0.019 0.000 0.810 162 N CB 0.246 38.719 38.487 -0.023 0.000 1.048 162 N HN 0.662 nan 8.380 nan 0.000 0.492 163 G N 1.962 110.785 108.800 0.039 0.000 2.212 163 G HA2 -0.270 3.690 3.960 0.000 0.000 0.266 163 G HA3 -0.270 3.690 3.960 0.000 0.000 0.266 163 G C 0.007 174.947 174.900 0.066 0.000 0.978 163 G CA 0.440 45.571 45.100 0.052 0.000 0.632 163 G HN 0.649 nan 8.290 nan 0.000 0.537 164 Q N -0.010 119.819 119.800 0.049 0.000 2.221 164 Q HA 0.607 4.947 4.340 0.000 0.000 0.242 164 Q C 0.595 176.689 176.000 0.157 0.000 0.940 164 Q CA -0.662 55.175 55.803 0.058 0.000 0.896 164 Q CB 1.626 30.348 28.738 -0.026 0.000 1.226 164 Q HN 0.260 nan 8.270 nan 0.000 0.463 165 V N 1.069 121.035 119.914 0.087 0.000 2.555 165 V HA 0.452 4.572 4.120 0.000 0.000 0.286 165 V C 0.063 176.133 176.094 -0.041 0.000 1.044 165 V CA -0.317 61.989 62.300 0.011 0.000 1.026 165 V CB 0.776 32.537 31.823 -0.104 0.000 0.981 165 V HN 0.802 nan 8.190 nan 0.000 0.480 166 A N 5.002 127.575 122.820 -0.411 0.000 2.350 166 A HA 0.758 5.078 4.320 0.000 0.000 0.324 166 A C -0.409 176.829 177.584 -0.576 0.000 1.118 166 A CA -0.854 50.725 52.037 -0.764 0.000 0.783 166 A CB 0.929 19.055 19.000 -1.457 0.000 1.236 166 A HN 0.742 nan 8.150 nan 0.000 0.457 167 N N 0.572 119.015 118.700 -0.428 0.000 2.400 167 N HA 0.552 5.292 4.740 0.000 0.000 0.288 167 N C -1.139 174.158 175.510 -0.354 0.000 1.024 167 N CA -0.207 52.663 53.050 -0.299 0.000 0.894 167 N CB 1.954 40.334 38.487 -0.178 0.000 1.173 167 N HN 0.320 nan 8.380 nan 0.000 0.487 168 V N 1.722 121.376 119.914 -0.434 0.000 2.680 168 V HA 0.527 4.647 4.120 0.000 0.000 0.309 168 V C -0.265 175.609 176.094 -0.368 0.000 1.052 168 V CA -0.748 61.264 62.300 -0.480 0.000 0.908 168 V CB 2.275 33.552 31.823 -0.909 0.000 1.001 168 V HN 0.302 nan 8.190 nan 0.000 0.431 169 V N 5.805 125.595 119.914 -0.207 0.000 2.525 169 V HA 0.547 4.667 4.120 0.000 0.000 0.299 169 V C -0.608 175.424 176.094 -0.103 0.000 1.034 169 V CA -0.305 61.909 62.300 -0.144 0.000 0.863 169 V CB 1.819 33.571 31.823 -0.119 0.000 0.999 169 V HN 0.695 nan 8.190 nan 0.000 0.423 170 I N 4.612 125.132 120.570 -0.084 0.000 2.436 170 I HA 0.575 4.746 4.170 0.000 0.000 0.289 170 I C -0.368 175.671 176.117 -0.130 0.000 1.010 170 I CA -0.541 60.734 61.300 -0.042 0.000 1.098 170 I CB 1.967 40.011 38.000 0.072 0.000 1.266 170 I HN 0.507 nan 8.210 nan 0.000 0.434 171 K N 5.440 125.665 120.400 -0.292 0.000 2.427 171 K HA 0.471 4.791 4.320 0.000 0.000 0.252 171 K C -1.977 174.404 176.600 -0.365 0.000 0.931 171 K CA -0.700 55.324 56.287 -0.440 0.000 0.793 171 K CB 2.331 34.424 32.500 -0.678 0.000 1.211 171 K HN 0.470 nan 8.250 nan 0.000 0.426 172 Y N 2.585 122.499 120.300 -0.643 0.000 2.361 172 Y HA 0.312 4.862 4.550 0.000 0.000 0.337 172 Y C -1.297 174.419 175.900 -0.307 0.000 0.965 172 Y CA -0.935 56.841 58.100 -0.540 0.000 1.091 172 Y CB 1.597 39.384 38.460 -1.122 0.000 1.182 172 Y HN 0.564 nan 8.280 nan 0.000 0.450 173 D N 5.044 125.005 120.400 -0.730 0.000 2.427 173 D HA 0.347 4.987 4.640 0.000 0.000 0.226 173 D C 0.583 176.411 176.300 -0.788 0.000 1.076 173 D CA 0.299 53.972 54.000 -0.544 0.000 0.849 173 D CB 1.906 42.543 40.800 -0.271 0.000 1.052 173 D HN 0.894 nan 8.370 nan 0.000 0.515 174 A N 2.809 125.301 122.820 -0.547 0.000 1.940 174 A HA -0.179 4.141 4.320 0.000 0.000 0.219 174 A C 2.197 179.666 177.584 -0.192 0.000 1.176 174 A CA 1.489 53.347 52.037 -0.300 0.000 0.631 174 A CB -0.113 18.871 19.000 -0.026 0.000 0.814 174 A HN 0.552 nan 8.150 nan 0.000 0.446 175 S N 0.479 116.080 115.700 -0.165 0.000 2.359 175 S HA -0.195 4.275 4.470 0.000 0.000 0.222 175 S C 2.226 176.761 174.600 -0.109 0.000 1.038 175 S CA 2.075 60.211 58.200 -0.107 0.000 1.051 175 S CB -0.508 62.634 63.200 -0.096 0.000 0.944 175 S HN 0.922 nan 8.310 nan 0.000 0.433 176 S N 0.093 115.702 115.700 -0.151 0.000 2.524 176 S HA 0.256 4.726 4.470 0.000 0.000 0.216 176 S C 0.512 175.041 174.600 -0.118 0.000 0.987 176 S CA 0.072 58.198 58.200 -0.123 0.000 0.909 176 S CB -0.263 62.857 63.200 -0.133 0.000 0.781 176 S HN 0.452 nan 8.310 nan 0.000 0.521 177 K N 0.284 120.563 120.400 -0.201 0.000 3.230 177 K HA -0.111 4.209 4.320 0.000 0.000 0.285 177 K C -0.839 175.756 176.600 -0.009 0.000 1.196 177 K CA 0.631 56.855 56.287 -0.105 0.000 0.838 177 K CB -1.971 30.563 32.500 0.056 0.000 1.262 177 K HN 0.537 nan 8.250 nan 0.000 0.492 178 I N 1.531 122.006 120.570 -0.158 0.000 2.331 178 I HA 0.181 4.351 4.170 0.000 0.000 0.292 178 I C -0.031 176.176 176.117 0.150 0.000 0.998 178 I CA -0.992 60.300 61.300 -0.013 0.000 1.267 178 I CB 0.983 38.907 38.000 -0.126 0.000 1.386 178 I HN -0.008 nan 8.210 nan 0.000 0.476 179 L N 8.578 129.985 121.223 0.306 0.000 2.276 179 L HA 0.386 4.726 4.340 0.000 0.000 0.286 179 L C -0.575 176.484 176.870 0.316 0.000 1.024 179 L CA 0.010 55.078 54.840 0.379 0.000 0.826 179 L CB 0.244 42.508 42.059 0.342 0.000 1.211 179 L HN 0.561 nan 8.230 nan 0.000 0.422 180 H N 3.562 122.667 119.070 0.059 0.000 2.489 180 H HA 0.919 5.476 4.556 0.000 0.000 0.343 180 H C -0.807 174.553 175.328 0.054 0.000 1.086 180 H CA -1.049 55.025 56.048 0.044 0.000 1.198 180 H CB 1.375 31.142 29.762 0.009 0.000 1.490 180 H HN 0.714 nan 8.280 nan 0.000 0.504 181 A N 3.135 126.033 122.820 0.130 0.000 2.374 181 A HA 0.658 4.978 4.320 0.000 0.000 0.317 181 A C -0.993 176.642 177.584 0.085 0.000 1.094 181 A CA -0.836 51.251 52.037 0.083 0.000 0.765 181 A CB 1.989 21.065 19.000 0.127 0.000 1.268 181 A HN 0.658 nan 8.150 nan 0.000 0.438 182 V N 2.796 122.741 119.914 0.051 0.000 2.841 182 V HA 0.772 4.892 4.120 0.000 0.000 0.310 182 V C -1.957 174.146 176.094 0.015 0.000 1.090 182 V CA -0.662 61.665 62.300 0.045 0.000 0.930 182 V CB 1.757 33.587 31.823 0.012 0.000 1.014 182 V HN 1.176 nan 8.190 nan 0.000 0.425 183 L N 6.945 128.188 121.223 0.034 0.000 2.362 183 L HA 0.887 5.227 4.340 0.000 0.000 0.275 183 L C -1.142 175.686 176.870 -0.070 0.000 0.998 183 L CA -0.123 54.677 54.840 -0.067 0.000 0.820 183 L CB 1.950 43.955 42.059 -0.090 0.000 1.270 183 L HN 0.555 nan 8.230 nan 0.000 0.415 184 V N 5.153 124.946 119.914 -0.201 0.000 2.709 184 V HA 0.406 4.526 4.120 0.000 0.000 0.308 184 V C -1.206 174.752 176.094 -0.226 0.000 1.062 184 V CA -0.526 61.688 62.300 -0.143 0.000 0.901 184 V CB 1.855 33.617 31.823 -0.102 0.000 1.003 184 V HN 0.618 nan 8.190 nan 0.000 0.425 185 Y N 4.849 125.142 120.300 -0.011 0.000 2.587 185 Y HA 0.296 4.846 4.550 0.000 0.000 0.328 185 Y C -1.687 174.195 175.900 -0.029 0.000 0.980 185 Y CA -1.853 56.237 58.100 -0.017 0.000 1.272 185 Y CB 2.080 40.574 38.460 0.057 0.000 1.094 185 Y HN 0.530 nan 8.280 nan 0.000 0.503 186 P HA -0.267 nan 4.420 nan 0.000 0.216 186 P C 1.652 178.983 177.300 0.051 0.000 1.153 186 P CA 2.366 65.493 63.100 0.045 0.000 0.858 186 P CB 0.234 31.940 31.700 0.009 0.000 0.789 187 S N -0.489 115.251 115.700 0.067 0.000 2.365 187 S HA -0.194 4.276 4.470 0.000 0.000 0.225 187 S C 2.013 176.623 174.600 0.017 0.000 1.039 187 S CA 2.088 60.304 58.200 0.025 0.000 1.033 187 S CB -1.617 61.584 63.200 0.002 0.000 0.887 187 S HN 0.310 nan 8.310 nan 0.000 0.447 188 S N -0.403 115.319 115.700 0.036 0.000 2.524 188 S HA 0.522 4.993 4.470 0.000 0.000 0.215 188 S C 1.590 176.213 174.600 0.038 0.000 0.986 188 S CA 0.470 58.684 58.200 0.024 0.000 0.911 188 S CB -0.074 63.131 63.200 0.008 0.000 0.805 188 S HN 1.570 nan 8.310 nan 0.000 0.501 189 G N 1.295 110.129 108.800 0.057 0.000 2.162 189 G HA2 -0.154 3.806 3.960 0.000 0.000 0.260 189 G HA3 -0.154 3.806 3.960 0.000 0.000 0.260 189 G C 0.322 175.228 174.900 0.010 0.000 0.976 189 G CA 0.004 45.120 45.100 0.027 0.000 0.655 189 G HN 1.320 nan 8.290 nan 0.000 0.533 190 A N -0.245 122.608 122.820 0.055 0.000 2.462 190 A HA 0.657 4.977 4.320 0.000 0.000 0.243 190 A C 0.364 177.858 177.584 -0.149 0.000 1.076 190 A CA 0.488 52.497 52.037 -0.047 0.000 0.773 190 A CB 0.272 19.351 19.000 0.131 0.000 1.010 190 A HN 0.928 nan 8.150 nan 0.000 0.493 191 I N 1.703 122.041 120.570 -0.386 0.000 2.499 191 I HA 0.378 4.548 4.170 0.000 0.000 0.288 191 I C -1.453 174.379 176.117 -0.475 0.000 1.048 191 I CA -0.296 60.830 61.300 -0.290 0.000 1.062 191 I CB 1.762 39.674 38.000 -0.147 0.000 1.238 191 I HN 0.645 nan 8.210 nan 0.000 0.426 192 Y N 3.121 123.442 120.300 0.035 0.000 2.446 192 Y HA 0.635 5.185 4.550 0.000 0.000 0.345 192 Y C 0.285 176.209 175.900 0.041 0.000 0.984 192 Y CA -0.778 57.359 58.100 0.061 0.000 1.058 192 Y CB 2.393 40.902 38.460 0.082 0.000 1.220 192 Y HN 0.388 nan 8.280 nan 0.000 0.455 193 T N 4.052 118.728 114.554 0.203 0.000 2.909 193 T HA 0.775 5.125 4.350 0.000 0.000 0.299 193 T C -1.720 173.065 174.700 0.142 0.000 1.073 193 T CA -0.560 61.624 62.100 0.140 0.000 0.999 193 T CB 0.977 69.900 68.868 0.093 0.000 1.098 193 T HN 0.662 nan 8.240 nan 0.000 0.477 194 I N 2.529 123.175 120.570 0.127 0.000 2.775 194 I HA 0.745 4.915 4.170 0.000 0.000 0.295 194 I C -1.709 174.481 176.117 0.121 0.000 1.287 194 I CA -0.572 60.798 61.300 0.116 0.000 1.029 194 I CB 1.727 39.794 38.000 0.111 0.000 1.282 194 I HN 0.884 nan 8.210 nan 0.000 0.426 195 A N 5.062 127.944 122.820 0.103 0.000 2.520 195 A HA 0.858 5.178 4.320 0.000 0.000 0.298 195 A C -1.482 176.153 177.584 0.086 0.000 1.051 195 A CA -0.390 51.712 52.037 0.108 0.000 0.690 195 A CB 2.058 21.104 19.000 0.077 0.000 1.281 195 A HN 0.656 nan 8.150 nan 0.000 0.402 196 E N 0.739 121.000 120.200 0.101 0.000 2.430 196 E HA 0.631 4.981 4.350 0.000 0.000 0.279 196 E C -1.703 174.959 176.600 0.103 0.000 1.003 196 E CA -0.521 55.931 56.400 0.087 0.000 0.801 196 E CB 1.339 31.092 29.700 0.088 0.000 1.313 196 E HN 0.569 nan 8.360 nan 0.000 0.459 197 I N 2.123 122.743 120.570 0.084 0.000 2.342 197 I HA 0.401 4.571 4.170 0.000 0.000 0.291 197 I C -0.637 175.552 176.117 0.120 0.000 1.010 197 I CA -0.775 60.582 61.300 0.096 0.000 1.308 197 I CB 1.099 39.133 38.000 0.057 0.000 1.400 197 I HN 0.170 nan 8.210 nan 0.000 0.488 198 V N 5.174 125.201 119.914 0.187 0.000 2.569 198 V HA 0.205 4.325 4.120 0.000 0.000 0.301 198 V C -0.560 175.639 176.094 0.175 0.000 1.044 198 V CA -0.655 61.737 62.300 0.153 0.000 0.874 198 V CB 2.046 33.943 31.823 0.124 0.000 1.002 198 V HN 0.602 nan 8.190 nan 0.000 0.424 199 D N 3.732 124.180 120.400 0.079 0.000 2.500 199 D HA 0.241 4.881 4.640 0.000 0.000 0.219 199 D C 1.078 177.345 176.300 -0.055 0.000 1.137 199 D CA -0.029 53.998 54.000 0.044 0.000 0.946 199 D CB 1.569 42.369 40.800 0.000 0.000 1.022 199 D HN 0.246 nan 8.370 nan 0.000 0.518 200 V N 4.509 124.384 119.914 -0.066 0.000 2.439 200 V HA -0.316 3.804 4.120 0.000 0.000 0.253 200 V C 2.371 178.223 176.094 -0.405 0.000 1.074 200 V CA 2.322 64.506 62.300 -0.192 0.000 1.076 200 V CB -0.588 31.135 31.823 -0.166 0.000 0.664 200 V HN 0.643 nan 8.190 nan 0.000 0.461 201 K N -0.040 119.997 120.400 -0.605 0.000 2.432 201 K HA -0.092 4.228 4.320 0.000 0.000 0.196 201 K C 1.515 177.641 176.600 -0.789 0.000 1.038 201 K CA 1.078 56.568 56.287 -1.328 0.000 0.986 201 K CB -0.110 31.538 32.500 -1.419 0.000 0.782 201 K HN 0.474 nan 8.250 nan 0.000 0.485 202 Q N 0.625 120.209 119.800 -0.361 0.000 2.198 202 Q HA 0.138 4.478 4.340 0.000 0.000 0.209 202 Q C 0.769 176.723 176.000 -0.076 0.000 0.848 202 Q CA -0.223 55.483 55.803 -0.162 0.000 0.974 202 Q CB 1.097 29.780 28.738 -0.092 0.000 1.115 202 Q HN 0.141 nan 8.270 nan 0.000 0.494 203 V N -0.771 119.086 119.914 -0.095 0.000 3.161 203 V HA 0.145 4.265 4.120 0.000 0.000 0.221 203 V C 0.543 176.660 176.094 0.039 0.000 1.296 203 V CA 0.265 62.561 62.300 -0.007 0.000 1.306 203 V CB 0.539 32.358 31.823 -0.008 0.000 1.171 203 V HN 0.130 nan 8.190 nan 0.000 0.513 204 L N 2.467 123.699 121.223 0.016 0.000 2.387 204 L HA 0.463 4.804 4.340 0.000 0.000 0.266 204 L C -2.285 174.776 176.870 0.318 0.000 1.059 204 L CA -1.684 53.229 54.840 0.121 0.000 0.801 204 L CB 0.982 43.094 42.059 0.090 0.000 1.223 204 L HN 0.147 nan 8.230 nan 0.000 0.456 205 P HA 0.166 nan 4.420 nan 0.000 0.279 205 P C -0.189 177.416 177.300 0.508 0.000 1.276 205 P CA -0.477 62.879 63.100 0.427 0.000 0.801 205 P CB 1.003 32.849 31.700 0.243 0.000 1.127 206 E N -0.465 119.846 120.200 0.185 0.000 2.085 206 E HA -0.153 4.197 4.350 0.000 0.000 0.194 206 E C -0.122 176.486 176.600 0.013 0.000 0.994 206 E CA 1.591 57.887 56.400 -0.173 0.000 0.801 206 E CB -0.108 29.464 29.700 -0.214 0.000 0.743 206 E HN 0.454 nan 8.360 nan 0.000 0.453 207 W N 0.180 121.499 121.300 0.032 0.000 2.606 207 W HA 0.420 5.081 4.660 0.000 0.000 0.332 207 W C -0.491 176.054 176.519 0.044 0.000 1.052 207 W CA -0.729 56.631 57.345 0.024 0.000 1.223 207 W CB 1.420 30.833 29.460 -0.078 0.000 1.383 207 W HN -0.243 nan 8.180 nan 0.000 0.524 208 V N -0.894 119.151 119.914 0.218 0.000 3.147 208 V HA 0.593 4.713 4.120 0.000 0.000 0.306 208 V C -1.111 175.011 176.094 0.046 0.000 1.209 208 V CA -1.074 61.288 62.300 0.103 0.000 1.023 208 V CB 2.152 33.990 31.823 0.025 0.000 1.059 208 V HN 0.380 nan 8.190 nan 0.000 0.435 209 D N 1.722 122.102 120.400 -0.032 0.000 2.175 209 D HA 0.622 5.262 4.640 0.000 0.000 0.248 209 D C -0.200 175.932 176.300 -0.280 0.000 1.047 209 D CA 0.091 54.034 54.000 -0.094 0.000 0.883 209 D CB 2.000 42.748 40.800 -0.086 0.000 1.180 209 D HN 1.030 nan 8.370 nan 0.000 0.438 210 V N -0.629 119.125 119.914 -0.268 0.000 2.555 210 V HA 1.020 5.140 4.120 0.000 0.000 0.302 210 V C 0.242 176.165 176.094 -0.285 0.000 1.038 210 V CA -0.427 61.618 62.300 -0.424 0.000 0.887 210 V CB 1.386 32.967 31.823 -0.404 0.000 0.991 210 V HN 0.603 nan 8.190 nan 0.000 0.434 211 G N 3.026 111.416 108.800 -0.684 0.000 2.619 211 G HA2 0.656 4.617 3.960 0.000 0.000 0.305 211 G HA3 0.656 4.617 3.960 0.000 0.000 0.305 211 G C -1.918 172.711 174.900 -0.452 0.000 1.330 211 G CA -1.004 43.842 45.100 -0.422 0.000 0.789 211 G HN 0.870 nan 8.290 nan 0.000 0.487 212 L N 0.417 121.467 121.223 -0.288 0.000 2.381 212 L HA 0.783 5.123 4.340 0.000 0.000 0.268 212 L C -0.169 176.661 176.870 -0.065 0.000 0.997 212 L CA -0.871 53.809 54.840 -0.268 0.000 0.818 212 L CB 2.276 43.940 42.059 -0.659 0.000 1.310 212 L HN 0.570 nan 8.230 nan 0.000 0.416 213 S N 0.775 116.422 115.700 -0.088 0.000 2.541 213 S HA 0.914 5.385 4.470 0.000 0.000 0.280 213 S C -0.739 173.720 174.600 -0.235 0.000 1.112 213 S CA -0.338 57.754 58.200 -0.181 0.000 0.925 213 S CB 1.985 64.991 63.200 -0.324 0.000 1.067 213 S HN 0.818 nan 8.310 nan 0.000 0.479 214 G N 1.075 109.711 108.800 -0.274 0.000 2.660 214 G HA2 0.853 4.813 3.960 0.000 0.000 0.294 214 G HA3 0.853 4.813 3.960 0.000 0.000 0.294 214 G C -1.350 173.323 174.900 -0.378 0.000 1.369 214 G CA -0.225 44.620 45.100 -0.424 0.000 0.912 214 G HN 1.196 nan 8.290 nan 0.000 0.479 215 A N 0.149 122.694 122.820 -0.458 0.000 2.589 215 A HA 0.904 5.225 4.320 0.000 0.000 0.296 215 A C -0.079 177.500 177.584 -0.009 0.000 1.062 215 A CA -0.073 51.853 52.037 -0.184 0.000 0.686 215 A CB 1.395 20.322 19.000 -0.121 0.000 1.282 215 A HN 1.653 nan 8.150 nan 0.000 0.404 216 T N -0.365 114.266 114.554 0.129 0.000 2.952 216 T HA 0.747 5.097 4.350 0.000 0.000 0.286 216 T C 0.808 175.671 174.700 0.271 0.000 1.024 216 T CA -0.046 62.201 62.100 0.245 0.000 1.029 216 T CB 1.321 70.347 68.868 0.262 0.000 1.094 216 T HN 1.666 nan 8.240 nan 0.000 0.515 217 G N -0.605 108.325 108.800 0.218 0.000 2.732 217 G HA2 0.416 4.376 3.960 0.000 0.000 0.244 217 G HA3 0.416 4.376 3.960 0.000 0.000 0.244 217 G C 0.997 175.992 174.900 0.157 0.000 1.226 217 G CA -0.361 44.800 45.100 0.101 0.000 0.860 217 G HN 1.136 nan 8.290 nan 0.000 0.583 218 A N -0.464 122.154 122.820 -0.337 0.000 2.208 218 A HA 0.281 4.601 4.320 0.000 0.000 0.209 218 A C 1.125 178.714 177.584 0.009 0.000 1.161 218 A CA 1.138 52.874 52.037 -0.501 0.000 0.782 218 A CB -0.288 18.021 19.000 -1.151 0.000 0.816 218 A HN 0.794 nan 8.150 nan 0.000 0.477 219 Q N -1.156 118.570 119.800 -0.123 0.000 2.451 219 Q HA 0.544 4.884 4.340 0.000 0.000 0.281 219 Q C -0.390 174.966 176.000 -1.074 0.000 1.099 219 Q CA -1.113 54.364 55.803 -0.544 0.000 0.806 219 Q CB 1.091 29.595 28.738 -0.389 0.000 1.419 219 Q HN 0.218 nan 8.270 nan 0.000 0.427 220 R N 0.894 120.358 120.500 -1.727 0.000 2.481 220 R HA -0.142 4.198 4.340 0.000 0.000 0.291 220 R C -0.676 175.095 176.300 -0.882 0.000 0.934 220 R CA 1.457 56.524 56.100 -1.722 0.000 1.116 220 R CB -0.123 29.570 30.300 -1.011 0.000 0.895 220 R HN 0.851 nan 8.270 nan 0.000 0.410 221 D N 1.004 120.979 120.400 -0.708 0.000 3.046 221 D HA -0.211 4.430 4.640 0.000 0.000 0.210 221 D C -0.586 175.547 176.300 -0.279 0.000 1.124 221 D CA 1.701 55.342 54.000 -0.599 0.000 0.986 221 D CB -1.064 39.180 40.800 -0.926 0.000 1.118 221 D HN 0.670 nan 8.370 nan 0.000 0.416 222 A N -0.105 122.624 122.820 -0.150 0.000 3.056 222 A HA 0.617 4.937 4.320 0.000 0.000 0.274 222 A C 0.638 178.300 177.584 0.129 0.000 1.661 222 A CA 0.802 52.830 52.037 -0.017 0.000 1.363 222 A CB -0.101 18.842 19.000 -0.094 0.000 1.139 222 A HN 0.427 nan 8.150 nan 0.000 0.598 223 A N 1.465 124.411 122.820 0.211 0.000 2.569 223 A HA 0.922 5.242 4.320 0.000 0.000 0.290 223 A C -0.523 177.206 177.584 0.242 0.000 1.136 223 A CA -0.308 51.892 52.037 0.271 0.000 0.710 223 A CB 1.292 20.492 19.000 0.334 0.000 1.303 223 A HN 0.850 nan 8.150 nan 0.000 0.413 224 E N -0.772 119.513 120.200 0.142 0.000 2.442 224 E HA 0.546 4.896 4.350 0.000 0.000 0.278 224 E C -1.201 175.292 176.600 -0.178 0.000 1.082 224 E CA -0.778 55.613 56.400 -0.014 0.000 0.861 224 E CB 1.067 30.736 29.700 -0.051 0.000 1.462 224 E HN 0.391 nan 8.360 nan 0.000 0.458 225 T N -0.189 114.221 114.554 -0.241 0.000 2.922 225 T HA 0.393 4.743 4.350 0.000 0.000 0.285 225 T C -1.120 173.290 174.700 -0.483 0.000 1.005 225 T CA -0.264 61.703 62.100 -0.222 0.000 1.061 225 T CB 0.300 69.132 68.868 -0.059 0.000 1.007 225 T HN 0.453 nan 8.240 nan 0.000 0.502 226 H N 1.388 120.489 119.070 0.051 0.000 2.490 226 H HA 0.292 4.848 4.556 0.000 0.000 0.230 226 H C -1.069 174.240 175.328 -0.031 0.000 1.417 226 H CA -0.767 55.295 56.048 0.024 0.000 1.449 226 H CB 0.308 30.053 29.762 -0.028 0.000 1.649 226 H HN 0.376 nan 8.280 nan 0.000 0.519 227 D N 1.563 121.992 120.400 0.048 0.000 2.177 227 D HA 0.301 4.941 4.640 0.000 0.000 0.247 227 D C -0.067 176.115 176.300 -0.196 0.000 1.063 227 D CA -0.423 53.497 54.000 -0.135 0.000 0.867 227 D CB 2.573 43.246 40.800 -0.211 0.000 1.168 227 D HN 0.116 nan 8.370 nan 0.000 0.445 228 V N 2.909 122.651 119.914 -0.287 0.000 2.448 228 V HA 0.168 4.289 4.120 0.000 0.000 0.295 228 V C -0.099 175.962 176.094 -0.054 0.000 1.025 228 V CA -0.590 61.661 62.300 -0.082 0.000 0.859 228 V CB 1.311 33.108 31.823 -0.045 0.000 0.988 228 V HN 0.537 nan 8.190 nan 0.000 0.431 229 Y N 1.859 122.414 120.300 0.425 0.000 2.503 229 Y HA 0.266 4.816 4.550 0.000 0.000 0.277 229 Y C 1.253 177.372 175.900 0.365 0.000 1.102 229 Y CA 0.378 58.714 58.100 0.392 0.000 1.261 229 Y CB 0.676 39.273 38.460 0.228 0.000 1.096 229 Y HN 0.717 nan 8.280 nan 0.000 0.546 230 S N -2.072 113.953 115.700 0.542 0.000 2.565 230 S HA 0.526 4.997 4.470 0.000 0.000 0.269 230 S C -1.988 172.981 174.600 0.614 0.000 1.153 230 S CA -0.772 57.627 58.200 0.331 0.000 0.835 230 S CB 2.214 65.565 63.200 0.251 0.000 1.122 230 S HN 0.211 nan 8.310 nan 0.000 0.462 231 W N 1.951 123.451 121.300 0.333 0.000 3.827 231 W HA 0.647 5.307 4.660 0.000 0.000 0.307 231 W C -1.465 175.310 176.519 0.426 0.000 1.204 231 W CA -0.113 57.522 57.345 0.483 0.000 1.250 231 W CB 1.372 31.212 29.460 0.632 0.000 1.281 231 W HN 1.332 nan 8.180 nan 0.000 0.494 232 S N 4.715 120.526 115.700 0.186 0.000 2.570 232 S HA 0.904 5.374 4.470 0.000 0.000 0.286 232 S C -1.656 172.651 174.600 -0.489 0.000 1.099 232 S CA -0.607 57.435 58.200 -0.263 0.000 0.913 232 S CB 2.748 65.870 63.200 -0.130 0.000 1.085 232 S HN 0.723 nan 8.310 nan 0.000 0.480 233 F N 1.087 120.342 119.950 -1.159 0.000 2.654 233 F HA 0.660 5.188 4.527 0.000 0.000 0.308 233 F C -1.803 173.575 175.800 -0.702 0.000 1.108 233 F CA -0.345 57.081 58.000 -0.956 0.000 0.957 233 F CB 1.948 40.095 39.000 -1.423 0.000 1.309 233 F HN 0.988 nan 8.300 nan 0.000 0.446 234 Q N 4.086 123.119 119.800 -1.278 0.000 2.352 234 Q HA 0.828 5.168 4.340 0.000 0.000 0.270 234 Q C -2.345 173.190 176.000 -0.776 0.000 1.006 234 Q CA -1.168 54.171 55.803 -0.773 0.000 0.880 234 Q CB 2.052 30.538 28.738 -0.420 0.000 1.392 234 Q HN 1.035 nan 8.270 nan 0.000 0.401 235 A N 1.460 124.054 122.820 -0.377 0.000 2.515 235 A HA 0.838 5.159 4.320 0.000 0.000 0.298 235 A C -1.163 176.404 177.584 -0.028 0.000 1.059 235 A CA -0.693 51.273 52.037 -0.117 0.000 0.698 235 A CB 2.432 21.465 19.000 0.056 0.000 1.289 235 A HN 0.578 nan 8.150 nan 0.000 0.404 236 S N 1.321 117.028 115.700 0.011 0.000 2.659 236 S HA 0.498 4.969 4.470 0.000 0.000 0.312 236 S C -0.958 173.652 174.600 0.016 0.000 1.114 236 S CA -0.321 57.881 58.200 0.002 0.000 1.063 236 S CB 1.009 64.197 63.200 -0.018 0.000 0.996 236 S HN 0.647 nan 8.310 nan 0.000 0.478 237 L N 6.042 127.261 121.223 -0.007 0.000 2.264 237 L HA 0.424 4.764 4.340 0.000 0.000 0.287 237 L C -2.206 174.645 176.870 -0.031 0.000 1.039 237 L CA -2.434 52.384 54.840 -0.037 0.000 0.829 237 L CB 1.312 43.291 42.059 -0.133 0.000 1.211 237 L HN 0.333 nan 8.230 nan 0.000 0.427 238 P HA -0.004 nan 4.420 nan 0.000 0.261 238 P C -0.562 176.731 177.300 -0.012 0.000 1.183 238 P CA 0.502 63.597 63.100 -0.009 0.000 0.761 238 P CB 0.569 32.269 31.700 0.000 0.000 0.785 239 E N 0.000 120.197 120.200 -0.005 0.000 2.725 239 E HA 0.000 4.350 4.350 0.000 0.000 0.291 239 E CA 0.000 56.401 56.400 0.002 0.000 0.976 239 E CB 0.000 29.703 29.700 0.005 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440