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 1u7l_1_A DATA FIRST_RESID 5 DATA SEQUENCE LYTANDFILI SLPQNAQPVT APGSKTDSWF NETLIGGRAF VSDFKIPEFK DATA SEQUENCE IGSLDTLIVE SEELSKVDNQ IGASIGKIIE ILQGLNETST NAYRTLPINN DATA SEQUENCE MPVPEYLENF QWQTRKFKLD KSIKDLITLI SNESSQLDAD VRATYANYNS DATA SEQUENCE AKTNLAAAER KKTGDLSVRS LHDIVKPEDF VLNSEHLTTV LVAVPKSLKS DATA SEQUENCE DFEKSYETLS KNVVPASASV IAEDAEYVLF NVHLFKKNVQ EFTTAAREKK DATA SEQUENCE FIPREFNYSE ELIDQLKKEH DSAASLEQSL RVQLVRLAKT AYVDVFINWF DATA SEQUENCE HIKALRVYVE SVLRYGLPPH FNIKIIAVPP KNLSKCKSEL IDAFGFLGGN DATA SEQUENCE AFMXXXXXXX XXXXXXXXXX XXXXXXXYEP FVMYIINL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.946 176.870 0.126 0.000 1.165 5 L CA 0.000 54.895 54.840 0.092 0.000 0.813 5 L CB 0.000 42.093 42.059 0.056 0.000 0.961 6 Y N 3.431 123.746 120.300 0.024 0.000 2.320 6 Y HA 0.725 5.275 4.550 -0.000 0.000 0.334 6 Y C -0.232 175.678 175.900 0.016 0.000 1.055 6 Y CA 0.068 58.182 58.100 0.025 0.000 1.143 6 Y CB 1.501 39.979 38.460 0.029 0.000 1.193 6 Y HN 0.640 nan 8.280 nan 0.000 0.477 7 T N 6.399 120.715 114.554 -0.396 0.000 2.772 7 T HA 0.636 4.986 4.350 -0.000 0.000 0.288 7 T C -0.377 174.104 174.700 -0.366 0.000 0.994 7 T CA -0.578 61.370 62.100 -0.252 0.000 0.951 7 T CB 0.715 69.465 68.868 -0.196 0.000 0.933 7 T HN 0.826 nan 8.240 nan 0.000 0.447 8 A N 3.779 126.529 122.820 -0.116 0.000 2.388 8 A HA 0.541 4.861 4.320 -0.000 0.000 0.257 8 A C 0.276 177.827 177.584 -0.055 0.000 1.095 8 A CA -0.552 51.479 52.037 -0.009 0.000 0.791 8 A CB 0.136 19.210 19.000 0.122 0.000 1.029 8 A HN 0.726 nan 8.150 nan 0.000 0.489 9 N N 2.228 120.929 118.700 0.002 0.000 2.804 9 N HA 0.250 4.990 4.740 -0.000 0.000 0.251 9 N C -1.585 173.975 175.510 0.083 0.000 1.250 9 N CA -0.318 52.733 53.050 0.001 0.000 0.820 9 N CB 1.091 39.635 38.487 0.094 0.000 1.156 9 N HN 0.564 nan 8.380 nan 0.000 0.512 10 D N 0.641 121.002 120.400 -0.065 0.000 2.217 10 D HA 0.458 5.098 4.640 -0.000 0.000 0.248 10 D C -0.253 175.914 176.300 -0.221 0.000 1.008 10 D CA 0.064 54.084 54.000 0.033 0.000 0.914 10 D CB 1.499 42.328 40.800 0.048 0.000 1.182 10 D HN 0.132 nan 8.370 nan 0.000 0.451 11 F N 0.272 120.273 119.950 0.086 0.000 2.576 11 F HA 0.505 5.032 4.527 -0.000 0.000 0.313 11 F C 0.062 175.885 175.800 0.038 0.000 1.078 11 F CA -0.910 57.129 58.000 0.065 0.000 0.921 11 F CB 1.776 40.823 39.000 0.078 0.000 1.232 11 F HN -0.001 nan 8.300 nan 0.000 0.459 12 I N 3.546 124.229 120.570 0.188 0.000 2.406 12 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 12 I C -1.033 175.119 176.117 0.059 0.000 0.999 12 I CA -0.598 60.771 61.300 0.116 0.000 1.124 12 I CB 1.822 39.893 38.000 0.119 0.000 1.289 12 I HN 0.343 nan 8.210 nan 0.000 0.441 13 L N 7.114 128.334 121.223 -0.004 0.000 2.275 13 L HA 0.569 4.909 4.340 -0.000 0.000 0.288 13 L C -0.542 176.312 176.870 -0.027 0.000 1.046 13 L CA -0.376 54.396 54.840 -0.113 0.000 0.805 13 L CB 1.638 43.559 42.059 -0.230 0.000 1.193 13 L HN 0.529 nan 8.230 nan 0.000 0.426 14 I N 2.569 123.120 120.570 -0.032 0.000 2.647 14 I HA 0.460 4.630 4.170 -0.000 0.000 0.295 14 I C -0.792 175.309 176.117 -0.026 0.000 1.078 14 I CA -0.017 61.293 61.300 0.016 0.000 1.048 14 I CB 2.248 40.312 38.000 0.106 0.000 1.239 14 I HN 0.529 nan 8.210 nan 0.000 0.421 15 S N 7.102 122.805 115.700 0.006 0.000 2.521 15 S HA 0.819 5.289 4.470 -0.000 0.000 0.295 15 S C -1.230 173.361 174.600 -0.015 0.000 1.098 15 S CA -0.539 57.666 58.200 0.009 0.000 0.999 15 S CB 1.153 64.368 63.200 0.025 0.000 1.034 15 S HN 0.552 nan 8.310 nan 0.000 0.483 16 L N 3.406 124.512 121.223 -0.196 0.000 2.376 16 L HA 0.597 4.937 4.340 -0.000 0.000 0.258 16 L C -2.546 174.022 176.870 -0.503 0.000 1.013 16 L CA -2.756 51.749 54.840 -0.558 0.000 0.822 16 L CB 2.348 44.037 42.059 -0.617 0.000 1.388 16 L HN 0.437 nan 8.230 nan 0.000 0.413 17 P HA 0.000 nan 4.420 nan 0.000 0.266 17 P C -0.001 177.230 177.300 -0.116 0.000 1.195 17 P CA 0.111 63.046 63.100 -0.276 0.000 0.768 17 P CB 0.633 32.163 31.700 -0.283 0.000 0.838 18 Q N 2.894 122.694 119.800 0.000 0.000 2.133 18 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 18 Q C 1.293 177.289 176.000 -0.008 0.000 0.991 18 Q CA 2.126 57.930 55.803 0.002 0.000 0.867 18 Q CB -0.220 28.526 28.738 0.014 0.000 0.911 18 Q HN 0.499 nan 8.270 nan 0.000 0.417 19 N N -0.725 117.975 118.700 0.000 0.000 2.270 19 N HA 0.111 4.851 4.740 -0.000 0.000 0.198 19 N C -0.658 174.874 175.510 0.037 0.000 1.117 19 N CA 0.497 53.557 53.050 0.017 0.000 0.845 19 N CB 0.013 38.513 38.487 0.022 0.000 0.980 19 N HN 0.142 nan 8.380 nan 0.000 0.486 20 A N 0.435 123.268 122.820 0.022 0.000 2.477 20 A HA 0.305 4.625 4.320 -0.000 0.000 0.246 20 A C -0.003 177.690 177.584 0.182 0.000 1.078 20 A CA -0.061 52.044 52.037 0.114 0.000 0.770 20 A CB 0.278 19.260 19.000 -0.028 0.000 1.011 20 A HN 0.416 nan 8.150 nan 0.000 0.494 21 Q N 1.705 121.655 119.800 0.249 0.000 2.387 21 Q HA 0.463 4.803 4.340 -0.000 0.000 0.273 21 Q C -2.626 173.394 176.000 0.032 0.000 1.089 21 Q CA -2.150 53.735 55.803 0.137 0.000 0.824 21 Q CB 2.608 31.344 28.738 -0.004 0.000 1.367 21 Q HN 0.556 nan 8.270 nan 0.000 0.443 22 P HA -0.057 nan 4.420 nan 0.000 0.271 22 P C 0.736 177.704 177.300 -0.553 0.000 1.226 22 P CA 0.105 62.603 63.100 -1.003 0.000 0.765 22 P CB 0.841 31.490 31.700 -1.752 0.000 0.835 23 V N 1.850 121.506 119.914 -0.430 0.000 2.594 23 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 23 V C 1.938 177.890 176.094 -0.237 0.000 1.069 23 V CA 2.365 64.477 62.300 -0.314 0.000 1.082 23 V CB -2.424 29.245 31.823 -0.256 0.000 0.680 23 V HN 0.576 nan 8.190 nan 0.000 0.469 24 T N -1.778 112.624 114.554 -0.253 0.000 3.085 24 T HA 0.416 4.766 4.350 -0.000 0.000 0.263 24 T C 0.944 175.600 174.700 -0.073 0.000 1.127 24 T CA 0.740 62.765 62.100 -0.125 0.000 1.103 24 T CB -0.110 68.722 68.868 -0.060 0.000 0.921 24 T HN 1.059 nan 8.240 nan 0.000 0.510 25 A N 2.775 125.509 122.820 -0.143 0.000 3.159 25 A HA 0.586 4.906 4.320 -0.000 0.000 0.330 25 A C -2.840 174.693 177.584 -0.084 0.000 1.032 25 A CA -1.619 50.393 52.037 -0.042 0.000 0.841 25 A CB 0.600 19.673 19.000 0.121 0.000 1.093 25 A HN 0.253 nan 8.150 nan 0.000 0.478 26 P HA 0.243 nan 4.420 nan 0.000 0.267 26 P C 1.044 178.320 177.300 -0.040 0.000 1.205 26 P CA 1.789 64.842 63.100 -0.079 0.000 0.765 26 P CB 0.953 32.609 31.700 -0.072 0.000 0.828 27 G N 1.830 110.609 108.800 -0.036 0.000 2.179 27 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 27 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 27 G C 0.356 175.266 174.900 0.015 0.000 0.977 27 G CA 0.067 45.161 45.100 -0.009 0.000 0.641 27 G HN 0.632 nan 8.290 nan 0.000 0.533 28 S N 0.502 116.215 115.700 0.022 0.000 2.562 28 S HA 0.485 4.955 4.470 -0.000 0.000 0.275 28 S C 0.547 175.192 174.600 0.076 0.000 1.281 28 S CA -0.443 57.801 58.200 0.074 0.000 1.045 28 S CB 1.016 64.302 63.200 0.143 0.000 0.962 28 S HN 0.387 nan 8.310 nan 0.000 0.503 29 K N 1.850 122.316 120.400 0.110 0.000 2.379 29 K HA 0.110 4.430 4.320 -0.000 0.000 0.284 29 K C 1.159 177.879 176.600 0.201 0.000 1.044 29 K CA -0.112 56.248 56.287 0.123 0.000 0.974 29 K CB 0.538 33.104 32.500 0.111 0.000 0.962 29 K HN 0.572 nan 8.250 nan 0.000 0.474 30 T N 2.298 116.972 114.554 0.199 0.000 2.665 30 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 30 T C 1.002 176.002 174.700 0.500 0.000 1.035 30 T CA 1.518 63.812 62.100 0.324 0.000 1.151 30 T CB -0.095 68.940 68.868 0.279 0.000 0.862 30 T HN 0.575 nan 8.240 nan 0.000 0.438 31 D N 1.210 121.813 120.400 0.338 0.000 2.117 31 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 31 D C 2.539 179.034 176.300 0.324 0.000 0.987 31 D CA 1.458 55.646 54.000 0.313 0.000 0.829 31 D CB -0.425 40.471 40.800 0.160 0.000 0.961 31 D HN 0.470 nan 8.370 nan 0.000 0.460 32 S N -0.253 115.604 115.700 0.263 0.000 2.387 32 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 32 S C 1.879 176.630 174.600 0.252 0.000 1.026 32 S CA 0.487 58.816 58.200 0.216 0.000 0.972 32 S CB -0.884 62.407 63.200 0.151 0.000 0.814 32 S HN 0.447 nan 8.310 nan 0.000 0.477 33 W N 1.927 123.294 121.300 0.111 0.000 2.318 33 W HA -0.191 4.469 4.660 -0.000 0.000 0.313 33 W C 1.580 178.121 176.519 0.037 0.000 1.221 33 W CA 1.421 58.789 57.345 0.038 0.000 1.266 33 W CB -0.634 28.816 29.460 -0.017 0.000 1.150 33 W HN 0.219 nan 8.180 nan 0.000 0.496 34 F N 1.128 121.284 119.950 0.343 0.000 2.161 34 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 34 F C 2.286 178.059 175.800 -0.046 0.000 1.089 34 F CA 2.076 60.153 58.000 0.129 0.000 1.282 34 F CB -0.861 38.285 39.000 0.242 0.000 1.010 34 F HN -0.068 nan 8.300 nan 0.000 0.485 35 N N -0.346 118.469 118.700 0.191 0.000 2.290 35 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 35 N C 1.436 176.953 175.510 0.012 0.000 1.016 35 N CA 1.214 54.333 53.050 0.114 0.000 0.871 35 N CB -0.180 38.386 38.487 0.132 0.000 0.987 35 N HN 0.413 nan 8.380 nan 0.000 0.431 36 E N -1.217 118.955 120.200 -0.046 0.000 2.399 36 E HA 0.163 4.513 4.350 -0.000 0.000 0.205 36 E C 0.824 177.319 176.600 -0.174 0.000 0.906 36 E CA 0.464 56.822 56.400 -0.071 0.000 0.998 36 E CB 0.591 30.282 29.700 -0.014 0.000 1.002 36 E HN 0.137 nan 8.360 nan 0.000 0.501 37 T N 0.775 115.104 114.554 -0.376 0.000 3.085 37 T HA 0.107 4.457 4.350 -0.000 0.000 0.241 37 T C 0.403 174.688 174.700 -0.691 0.000 0.988 37 T CA -0.402 61.391 62.100 -0.512 0.000 1.117 37 T CB 0.112 68.625 68.868 -0.591 0.000 0.978 37 T HN -0.043 nan 8.240 nan 0.000 0.454 38 L N 5.214 125.748 121.223 -1.147 0.000 2.601 38 L HA 0.119 4.459 4.340 -0.000 0.000 0.277 38 L C 0.746 177.380 176.870 -0.393 0.000 1.219 38 L CA -0.216 54.066 54.840 -0.930 0.000 0.915 38 L CB -0.813 40.661 42.059 -0.975 0.000 1.160 38 L HN 0.519 nan 8.230 nan 0.000 0.494 39 I N 2.912 123.336 120.570 -0.244 0.000 5.200 39 I HA -0.291 3.879 4.170 -0.000 0.000 0.126 39 I C 0.998 177.046 176.117 -0.115 0.000 1.374 39 I CA 0.637 61.861 61.300 -0.125 0.000 2.633 39 I CB -2.352 35.607 38.000 -0.068 0.000 2.409 39 I HN 1.224 nan 8.210 nan 0.000 0.319 40 G N 0.853 109.567 108.800 -0.143 0.000 2.198 40 G HA2 0.085 4.045 3.960 -0.000 0.000 0.260 40 G HA3 0.085 4.045 3.960 -0.000 0.000 0.260 40 G C 1.466 176.307 174.900 -0.098 0.000 1.025 40 G CA 0.572 45.608 45.100 -0.107 0.000 0.769 40 G HN 2.620 nan 8.290 nan 0.000 0.507 41 G N -1.395 107.327 108.800 -0.131 0.000 2.143 41 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.248 41 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.248 41 G C 0.918 175.796 174.900 -0.036 0.000 0.991 41 G CA 1.166 46.215 45.100 -0.083 0.000 0.689 41 G HN 1.022 nan 8.290 nan 0.000 0.522 42 R N 0.078 120.553 120.500 -0.040 0.000 2.300 42 R HA 0.535 4.875 4.340 -0.000 0.000 0.199 42 R C 1.629 177.939 176.300 0.016 0.000 0.920 42 R CA 0.628 56.720 56.100 -0.014 0.000 1.046 42 R CB 0.313 30.599 30.300 -0.024 0.000 0.984 42 R HN 0.577 nan 8.270 nan 0.000 0.493 43 A N 1.042 123.879 122.820 0.029 0.000 2.304 43 A HA 0.286 4.606 4.320 -0.000 0.000 0.271 43 A C -0.838 176.859 177.584 0.188 0.000 1.091 43 A CA -0.273 51.812 52.037 0.081 0.000 0.812 43 A CB 0.250 19.294 19.000 0.074 0.000 1.056 43 A HN 0.195 nan 8.150 nan 0.000 0.489 44 F N 2.697 122.656 119.950 0.014 0.000 2.332 44 F HA 0.536 5.063 4.527 -0.000 0.000 0.368 44 F C -0.634 175.208 175.800 0.069 0.000 1.110 44 F CA -1.315 56.708 58.000 0.038 0.000 1.087 44 F CB 0.897 39.917 39.000 0.033 0.000 1.235 44 F HN 0.221 nan 8.300 nan 0.000 0.470 45 V N 5.198 125.065 119.914 -0.078 0.000 2.459 45 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 45 V C -0.212 175.677 176.094 -0.342 0.000 1.029 45 V CA -0.499 61.701 62.300 -0.165 0.000 0.874 45 V CB 1.495 33.341 31.823 0.037 0.000 0.985 45 V HN 0.804 nan 8.190 nan 0.000 0.438 46 S N 2.207 117.707 115.700 -0.334 0.000 2.568 46 S HA 0.468 4.938 4.470 -0.000 0.000 0.293 46 S C -0.925 173.612 174.600 -0.106 0.000 1.089 46 S CA -0.805 57.247 58.200 -0.247 0.000 0.945 46 S CB 1.615 64.643 63.200 -0.286 0.000 1.077 46 S HN 0.790 nan 8.310 nan 0.000 0.485 47 D N 1.345 121.711 120.400 -0.056 0.000 2.443 47 D HA 0.171 4.811 4.640 -0.000 0.000 0.239 47 D C -0.873 175.477 176.300 0.084 0.000 1.136 47 D CA 0.607 54.604 54.000 -0.005 0.000 0.879 47 D CB 0.204 40.998 40.800 -0.009 0.000 1.195 47 D HN 0.349 nan 8.370 nan 0.000 0.443 48 F N 1.850 121.778 119.950 -0.037 0.000 2.500 48 F HA 0.243 4.770 4.527 -0.000 0.000 0.349 48 F C -0.167 175.676 175.800 0.072 0.000 1.127 48 F CA -0.894 57.114 58.000 0.013 0.000 0.998 48 F CB 0.750 39.741 39.000 -0.016 0.000 1.237 48 F HN -0.047 nan 8.300 nan 0.000 0.439 49 K N 7.638 127.907 120.400 -0.219 0.000 2.276 49 K HA 0.518 4.838 4.320 -0.000 0.000 0.285 49 K C -0.758 175.783 176.600 -0.098 0.000 1.062 49 K CA -0.219 56.003 56.287 -0.109 0.000 0.918 49 K CB 1.397 33.832 32.500 -0.108 0.000 1.055 49 K HN 0.577 nan 8.250 nan 0.000 0.477 50 I N 4.656 125.230 120.570 0.006 0.000 2.465 50 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 50 I C -2.100 173.873 176.117 -0.240 0.000 1.014 50 I CA -2.564 58.742 61.300 0.009 0.000 1.093 50 I CB 1.802 39.938 38.000 0.226 0.000 1.267 50 I HN 0.353 nan 8.210 nan 0.000 0.431 51 P HA 0.045 nan 4.420 nan 0.000 0.270 51 P C -0.548 176.134 177.300 -1.030 0.000 1.223 51 P CA -0.370 62.222 63.100 -0.847 0.000 0.785 51 P CB 0.527 31.439 31.700 -1.313 0.000 0.923 52 E N 1.708 121.519 120.200 -0.648 0.000 1.865 52 E HA 0.126 4.476 4.350 -0.000 0.000 0.269 52 E C -0.685 175.545 176.600 -0.617 0.000 1.177 52 E CA -0.389 55.721 56.400 -0.483 0.000 0.932 52 E CB -0.363 29.250 29.700 -0.145 0.000 1.066 52 E HN 0.182 nan 8.360 nan 0.000 0.405 53 F N 2.680 122.122 119.950 -0.847 0.000 2.450 53 F HA 0.106 4.633 4.527 0.000 0.000 0.339 53 F C 1.221 176.877 175.800 -0.241 0.000 1.146 53 F CA -0.172 57.474 58.000 -0.591 0.000 1.267 53 F CB 0.432 39.004 39.000 -0.713 0.000 1.178 53 F HN 0.243 nan 8.300 nan 0.000 0.585 54 K N 3.423 123.867 120.400 0.072 0.000 2.338 54 K HA 0.274 4.594 4.320 -0.000 0.000 0.290 54 K C -0.709 175.955 176.600 0.108 0.000 1.069 54 K CA -0.115 56.216 56.287 0.074 0.000 0.941 54 K CB -0.095 32.433 32.500 0.047 0.000 1.023 54 K HN 0.533 nan 8.250 nan 0.000 0.477 55 I N 4.622 125.277 120.570 0.141 0.000 2.379 55 I HA 0.032 4.202 4.170 -0.000 0.000 0.290 55 I C 1.558 177.720 176.117 0.074 0.000 1.063 55 I CA -0.106 61.272 61.300 0.130 0.000 1.351 55 I CB 1.477 39.568 38.000 0.151 0.000 1.410 55 I HN 0.878 nan 8.210 nan 0.000 0.505 56 G N 3.975 112.807 108.800 0.054 0.000 2.408 56 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 56 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 56 G C 0.595 175.514 174.900 0.032 0.000 1.150 56 G CA 0.535 45.657 45.100 0.037 0.000 0.776 56 G HN 0.543 nan 8.290 nan 0.000 0.542 57 S N -1.726 113.993 115.700 0.032 0.000 2.543 57 S HA 0.360 4.830 4.470 -0.000 0.000 0.273 57 S C 0.746 175.361 174.600 0.024 0.000 1.152 57 S CA -0.757 57.457 58.200 0.024 0.000 0.910 57 S CB 0.920 64.130 63.200 0.017 0.000 1.105 57 S HN 0.036 nan 8.310 nan 0.000 0.465 58 L N 2.420 123.655 121.223 0.020 0.000 2.127 58 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 58 L C 1.468 178.343 176.870 0.008 0.000 1.089 58 L CA 1.177 56.026 54.840 0.015 0.000 0.757 58 L CB -0.312 41.753 42.059 0.011 0.000 0.899 58 L HN 0.674 nan 8.230 nan 0.000 0.434 59 D N -0.726 119.679 120.400 0.008 0.000 2.264 59 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 59 D C 1.928 178.229 176.300 0.003 0.000 0.966 59 D CA 1.592 55.595 54.000 0.004 0.000 0.864 59 D CB 0.047 40.850 40.800 0.005 0.000 0.933 59 D HN 0.401 nan 8.370 nan 0.000 0.499 60 T N -2.436 112.122 114.554 0.005 0.000 3.105 60 T HA 0.209 4.559 4.350 -0.000 0.000 0.253 60 T C 2.009 176.709 174.700 -0.000 0.000 1.047 60 T CA -0.213 61.888 62.100 0.002 0.000 0.944 60 T CB -0.087 68.784 68.868 0.005 0.000 1.016 60 T HN 0.031 nan 8.240 nan 0.000 0.544 61 L N 0.276 121.499 121.223 -0.000 0.000 2.046 61 L HA 0.078 4.418 4.340 -0.000 0.000 0.208 61 L C 2.458 179.318 176.870 -0.017 0.000 1.077 61 L CA 1.329 56.166 54.840 -0.005 0.000 0.747 61 L CB -0.448 41.605 42.059 -0.009 0.000 0.896 61 L HN 0.280 nan 8.230 nan 0.000 0.432 62 I N -1.297 119.262 120.570 -0.018 0.000 2.252 62 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 62 I C 2.384 178.490 176.117 -0.018 0.000 1.102 62 I CA 0.859 62.146 61.300 -0.021 0.000 1.385 62 I CB -0.187 37.803 38.000 -0.018 0.000 1.064 62 I HN -0.006 nan 8.210 nan 0.000 0.414 63 V N 0.663 120.569 119.914 -0.014 0.000 2.358 63 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 63 V C 2.312 178.394 176.094 -0.020 0.000 1.047 63 V CA 1.847 64.138 62.300 -0.014 0.000 1.035 63 V CB -0.548 31.268 31.823 -0.010 0.000 0.658 63 V HN 0.418 nan 8.190 nan 0.000 0.452 64 E N -0.196 119.992 120.200 -0.020 0.000 2.077 64 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 64 E C 2.404 178.982 176.600 -0.036 0.000 0.989 64 E CA 1.494 57.877 56.400 -0.028 0.000 0.800 64 E CB -0.277 29.410 29.700 -0.023 0.000 0.746 64 E HN 0.530 nan 8.360 nan 0.000 0.452 65 S N 0.553 116.234 115.700 -0.032 0.000 2.359 65 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 65 S C 1.807 176.386 174.600 -0.035 0.000 1.035 65 S CA 1.548 59.726 58.200 -0.036 0.000 1.018 65 S CB -0.128 63.051 63.200 -0.034 0.000 0.876 65 S HN 0.230 nan 8.310 nan 0.000 0.448 66 E N 0.126 120.310 120.200 -0.027 0.000 2.077 66 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 66 E C 2.173 178.755 176.600 -0.030 0.000 0.989 66 E CA 1.409 57.795 56.400 -0.023 0.000 0.800 66 E CB -0.188 29.502 29.700 -0.016 0.000 0.746 66 E HN 0.551 nan 8.360 nan 0.000 0.452 67 E N 0.997 121.177 120.200 -0.034 0.000 2.072 67 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 67 E C 1.911 178.480 176.600 -0.052 0.000 0.985 67 E CA 0.842 57.219 56.400 -0.039 0.000 0.801 67 E CB -0.137 29.541 29.700 -0.037 0.000 0.750 67 E HN 0.182 nan 8.360 nan 0.000 0.452 68 L N -0.069 121.115 121.223 -0.065 0.000 2.046 68 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 68 L C 2.615 179.423 176.870 -0.103 0.000 1.077 68 L CA 1.388 56.173 54.840 -0.091 0.000 0.747 68 L CB -0.605 41.388 42.059 -0.109 0.000 0.896 68 L HN 0.184 nan 8.230 nan 0.000 0.432 69 S N 0.074 115.723 115.700 -0.085 0.000 2.359 69 S HA -0.294 4.176 4.470 -0.000 0.000 0.224 69 S C 2.130 176.698 174.600 -0.053 0.000 1.035 69 S CA 1.995 60.150 58.200 -0.075 0.000 1.018 69 S CB -0.161 63.019 63.200 -0.034 0.000 0.876 69 S HN 0.371 nan 8.310 nan 0.000 0.448 70 K N 0.213 120.588 120.400 -0.042 0.000 2.032 70 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 70 K C 1.959 178.536 176.600 -0.038 0.000 1.048 70 K CA 1.847 58.114 56.287 -0.033 0.000 0.927 70 K CB -0.355 32.127 32.500 -0.030 0.000 0.712 70 K HN 0.346 nan 8.250 nan 0.000 0.441 71 V N 1.800 121.687 119.914 -0.046 0.000 2.358 71 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 71 V C 2.174 178.252 176.094 -0.026 0.000 1.047 71 V CA 2.087 64.360 62.300 -0.045 0.000 1.035 71 V CB -0.601 31.190 31.823 -0.053 0.000 0.658 71 V HN 0.475 nan 8.190 nan 0.000 0.452 72 D N 0.655 121.040 120.400 -0.025 0.000 2.116 72 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 72 D C 2.000 178.365 176.300 0.107 0.000 0.998 72 D CA 1.556 55.582 54.000 0.043 0.000 0.836 72 D CB -0.243 40.487 40.800 -0.118 0.000 0.951 72 D HN 0.369 nan 8.370 nan 0.000 0.449 73 N N 0.138 118.850 118.700 0.021 0.000 2.142 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 73 N C 1.948 177.433 175.510 -0.041 0.000 1.023 73 N CA 0.732 53.789 53.050 0.013 0.000 0.852 73 N CB -0.268 38.220 38.487 0.000 0.000 0.998 73 N HN 0.474 nan 8.380 nan 0.000 0.424 74 Q N 0.552 120.318 119.800 -0.058 0.000 2.050 74 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 74 Q C 2.185 178.087 176.000 -0.165 0.000 0.980 74 Q CA 1.009 56.758 55.803 -0.090 0.000 0.840 74 Q CB -0.073 28.623 28.738 -0.070 0.000 0.898 74 Q HN 0.391 nan 8.270 nan 0.000 0.424 75 I N 0.102 120.547 120.570 -0.209 0.000 2.315 75 I HA -0.174 3.996 4.170 -0.000 0.000 0.248 75 I C 2.310 177.969 176.117 -0.764 0.000 1.117 75 I CA 0.988 62.047 61.300 -0.402 0.000 1.404 75 I CB -0.607 37.189 38.000 -0.339 0.000 1.071 75 I HN 0.286 nan 8.210 nan 0.000 0.419 76 G N 0.746 109.094 108.800 -0.754 0.000 2.440 76 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 76 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 76 G C 1.876 176.515 174.900 -0.435 0.000 1.154 76 G CA 0.876 45.489 45.100 -0.812 0.000 0.767 76 G HN 0.488 nan 8.290 nan 0.000 0.552 77 A N 0.598 123.269 122.820 -0.250 0.000 1.902 77 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 77 A C 2.657 180.141 177.584 -0.167 0.000 1.181 77 A CA 2.355 54.302 52.037 -0.150 0.000 0.623 77 A CB -0.877 18.066 19.000 -0.094 0.000 0.818 77 A HN 0.474 nan 8.150 nan 0.000 0.443 78 S N -0.598 114.976 115.700 -0.211 0.000 2.356 78 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 78 S C 1.931 176.424 174.600 -0.178 0.000 1.032 78 S CA 1.552 59.647 58.200 -0.177 0.000 1.005 78 S CB -0.462 62.632 63.200 -0.177 0.000 0.867 78 S HN 0.447 nan 8.310 nan 0.000 0.449 79 I N 1.552 121.944 120.570 -0.296 0.000 2.286 79 I HA -0.024 4.146 4.170 -0.000 0.000 0.248 79 I C 2.333 178.419 176.117 -0.051 0.000 1.115 79 I CA 1.485 62.667 61.300 -0.197 0.000 1.392 79 I CB -0.815 36.930 38.000 -0.426 0.000 1.065 79 I HN 0.429 nan 8.210 nan 0.000 0.418 80 G N -0.002 108.736 108.800 -0.102 0.000 2.440 80 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.218 80 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.218 80 G C 1.698 176.585 174.900 -0.021 0.000 1.154 80 G CA 1.190 46.278 45.100 -0.019 0.000 0.767 80 G HN 0.303 nan 8.290 nan 0.000 0.552 81 K N 0.739 121.104 120.400 -0.057 0.000 2.057 81 K HA 0.071 4.391 4.320 -0.000 0.000 0.206 81 K C 2.370 178.908 176.600 -0.103 0.000 1.050 81 K CA 0.987 57.225 56.287 -0.081 0.000 0.935 81 K CB -0.567 31.879 32.500 -0.091 0.000 0.715 81 K HN 0.377 nan 8.250 nan 0.000 0.439 82 I N 0.293 120.826 120.570 -0.061 0.000 2.208 82 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 82 I C 2.191 178.288 176.117 -0.032 0.000 1.097 82 I CA 1.250 62.528 61.300 -0.038 0.000 1.363 82 I CB -0.231 37.808 38.000 0.064 0.000 1.051 82 I HN 0.129 nan 8.210 nan 0.000 0.413 83 I N 0.494 121.073 120.570 0.015 0.000 2.179 83 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 83 I C 2.505 178.601 176.117 -0.035 0.000 1.088 83 I CA 1.480 62.768 61.300 -0.020 0.000 1.357 83 I CB -0.343 37.687 38.000 0.049 0.000 1.051 83 I HN 0.223 nan 8.210 nan 0.000 0.409 84 E N 0.759 120.941 120.200 -0.030 0.000 2.070 84 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 84 E C 2.278 178.841 176.600 -0.062 0.000 1.004 84 E CA 1.537 57.918 56.400 -0.032 0.000 0.805 84 E CB -0.150 29.527 29.700 -0.037 0.000 0.744 84 E HN 0.491 nan 8.360 nan 0.000 0.451 85 I N 0.885 121.369 120.570 -0.143 0.000 2.127 85 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 85 I C 2.397 178.466 176.117 -0.080 0.000 1.075 85 I CA 1.109 62.298 61.300 -0.183 0.000 1.334 85 I CB -0.268 37.512 38.000 -0.367 0.000 1.040 85 I HN 0.115 nan 8.210 nan 0.000 0.405 86 L N -0.071 121.100 121.223 -0.086 0.000 2.083 86 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 86 L C 2.655 179.496 176.870 -0.047 0.000 1.083 86 L CA 1.451 56.246 54.840 -0.075 0.000 0.752 86 L CB -0.604 41.386 42.059 -0.115 0.000 0.899 86 L HN 0.317 nan 8.230 nan 0.000 0.433 87 Q N -0.349 119.432 119.800 -0.032 0.000 2.084 87 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 87 Q C 2.318 178.328 176.000 0.017 0.000 0.978 87 Q CA 1.441 57.242 55.803 -0.003 0.000 0.844 87 Q CB -0.426 28.320 28.738 0.014 0.000 0.898 87 Q HN 0.613 nan 8.270 nan 0.000 0.426 88 G N 0.486 109.303 108.800 0.029 0.000 2.479 88 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 88 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 88 G C 1.105 176.046 174.900 0.068 0.000 1.115 88 G CA 0.566 45.706 45.100 0.066 0.000 0.757 88 G HN 0.215 nan 8.290 nan 0.000 0.560 89 L N -0.574 120.670 121.223 0.035 0.000 2.667 89 L HA 0.286 4.626 4.340 -0.000 0.000 0.232 89 L C 0.581 177.453 176.870 0.003 0.000 1.138 89 L CA -0.187 54.665 54.840 0.019 0.000 0.921 89 L CB -0.370 41.675 42.059 -0.024 0.000 1.180 89 L HN 0.196 nan 8.230 nan 0.000 0.487 90 N N -0.028 118.675 118.700 0.005 0.000 2.708 90 N HA -0.205 4.535 4.740 -0.000 0.000 0.249 90 N C 0.592 176.090 175.510 -0.021 0.000 1.097 90 N CA 0.486 53.535 53.050 -0.003 0.000 0.710 90 N CB -0.472 38.018 38.487 0.005 0.000 1.032 90 N HN 0.376 nan 8.380 nan 0.000 0.551 91 E N -0.669 119.510 120.200 -0.035 0.000 2.474 91 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 91 E C 0.748 177.308 176.600 -0.067 0.000 1.041 91 E CA 0.683 57.051 56.400 -0.053 0.000 0.874 91 E CB 0.796 30.456 29.700 -0.065 0.000 0.914 91 E HN 0.394 nan 8.360 nan 0.000 0.498 92 T N -0.451 114.069 114.554 -0.057 0.000 2.769 92 T HA 0.328 4.678 4.350 -0.000 0.000 0.306 92 T C -0.995 173.696 174.700 -0.015 0.000 1.400 92 T CA -0.538 61.530 62.100 -0.054 0.000 1.007 92 T CB 1.377 70.185 68.868 -0.100 0.000 1.392 92 T HN 0.047 nan 8.240 nan 0.000 0.500 93 S N 0.577 116.285 115.700 0.014 0.000 2.730 93 S HA 0.626 5.096 4.470 -0.000 0.000 0.284 93 S C 0.674 175.315 174.600 0.068 0.000 1.153 93 S CA -0.513 57.715 58.200 0.047 0.000 0.995 93 S CB 1.315 64.557 63.200 0.069 0.000 1.058 93 S HN 0.728 nan 8.310 nan 0.000 0.552 94 T N 0.807 115.411 114.554 0.083 0.000 3.234 94 T HA 0.124 4.474 4.350 -0.000 0.000 0.235 94 T C 1.485 176.260 174.700 0.125 0.000 0.971 94 T CA 0.049 62.215 62.100 0.111 0.000 1.292 94 T CB -0.563 68.372 68.868 0.112 0.000 0.994 94 T HN 0.565 nan 8.240 nan 0.000 0.412 95 N N 1.988 120.752 118.700 0.107 0.000 2.381 95 N HA 0.144 4.884 4.740 -0.000 0.000 0.182 95 N C 0.439 175.859 175.510 -0.150 0.000 1.025 95 N CA 0.542 53.626 53.050 0.057 0.000 0.888 95 N CB 0.096 38.637 38.487 0.090 0.000 0.965 95 N HN 0.428 nan 8.380 nan 0.000 0.438 96 A N -0.870 121.923 122.820 -0.044 0.000 2.594 96 A HA 0.542 4.862 4.320 -0.000 0.000 0.291 96 A C -1.232 176.404 177.584 0.086 0.000 1.105 96 A CA -0.777 51.200 52.037 -0.100 0.000 0.694 96 A CB 0.355 19.323 19.000 -0.053 0.000 1.291 96 A HN 0.192 nan 8.150 nan 0.000 0.410 97 Y N -0.598 119.681 120.300 -0.034 0.000 2.976 97 Y HA -0.208 4.342 4.550 -0.000 0.000 0.184 97 Y C 0.896 176.787 175.900 -0.015 0.000 1.493 97 Y CA 1.198 59.291 58.100 -0.011 0.000 0.851 97 Y CB -1.354 37.097 38.460 -0.015 0.000 1.355 97 Y HN 0.657 nan 8.280 nan 0.000 0.382 98 R N 0.030 120.587 120.500 0.095 0.000 2.831 98 R HA 0.262 4.602 4.340 -0.000 0.000 0.337 98 R C 0.496 176.823 176.300 0.045 0.000 1.200 98 R CA 0.486 56.629 56.100 0.072 0.000 1.088 98 R CB 0.417 30.779 30.300 0.103 0.000 1.397 98 R HN 0.548 nan 8.270 nan 0.000 0.581 99 T N -3.030 111.530 114.554 0.010 0.000 2.742 99 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 99 T C -0.252 174.317 174.700 -0.219 0.000 1.025 99 T CA -0.846 61.215 62.100 -0.066 0.000 1.020 99 T CB 1.465 70.382 68.868 0.081 0.000 1.317 99 T HN -0.052 nan 8.240 nan 0.000 0.538 100 L N 0.276 121.331 121.223 -0.280 0.000 2.309 100 L HA 0.637 4.977 4.340 -0.000 0.000 0.261 100 L C -2.591 174.262 176.870 -0.029 0.000 1.021 100 L CA -2.869 51.870 54.840 -0.168 0.000 0.823 100 L CB 2.179 44.088 42.059 -0.251 0.000 1.366 100 L HN 0.471 nan 8.230 nan 0.000 0.423 101 P HA 0.153 nan 4.420 nan 0.000 0.269 101 P C -1.136 176.131 177.300 -0.055 0.000 1.209 101 P CA -0.067 63.016 63.100 -0.029 0.000 0.776 101 P CB 0.402 32.094 31.700 -0.012 0.000 0.876 102 I N 2.796 123.290 120.570 -0.126 0.000 2.362 102 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 102 I C 0.397 176.456 176.117 -0.097 0.000 0.994 102 I CA -0.487 60.682 61.300 -0.218 0.000 1.158 102 I CB 0.387 38.030 38.000 -0.595 0.000 1.315 102 I HN 0.470 nan 8.210 nan 0.000 0.451 103 N N 4.972 123.637 118.700 -0.058 0.000 2.735 103 N HA -0.261 4.479 4.740 -0.000 0.000 0.248 103 N C 0.216 175.736 175.510 0.016 0.000 1.083 103 N CA 1.107 54.157 53.050 -0.001 0.000 0.703 103 N CB -1.406 37.112 38.487 0.051 0.000 1.005 103 N HN 0.883 nan 8.380 nan 0.000 0.550 104 N N -2.436 116.266 118.700 0.003 0.000 2.782 104 N HA -0.253 4.487 4.740 -0.000 0.000 0.251 104 N C -0.120 175.404 175.510 0.023 0.000 1.101 104 N CA 1.486 54.541 53.050 0.009 0.000 0.764 104 N CB -0.770 37.722 38.487 0.009 0.000 1.122 104 N HN 0.722 nan 8.380 nan 0.000 0.561 105 M N -3.215 116.405 119.600 0.034 0.000 2.619 105 M HA 0.715 5.195 4.480 -0.000 0.000 0.297 105 M C -3.066 173.266 176.300 0.052 0.000 1.229 105 M CA -2.098 53.236 55.300 0.056 0.000 0.860 105 M CB 2.213 34.865 32.600 0.087 0.000 1.741 105 M HN -0.370 nan 8.290 nan 0.000 0.462 106 P HA 0.073 nan 4.420 nan 0.000 0.269 106 P C 0.949 178.293 177.300 0.074 0.000 1.215 106 P CA -0.406 62.736 63.100 0.070 0.000 0.780 106 P CB 0.712 32.474 31.700 0.102 0.000 0.898 107 V N 4.684 124.610 119.914 0.021 0.000 2.277 107 V HA -0.231 3.889 4.120 -0.000 0.000 0.253 107 V C -0.726 175.420 176.094 0.086 0.000 1.067 107 V CA 2.665 64.950 62.300 -0.024 0.000 1.047 107 V CB -2.141 29.608 31.823 -0.123 0.000 0.649 107 V HN 0.714 nan 8.190 nan 0.000 0.447 108 P HA -0.155 nan 4.420 nan 0.000 0.217 108 P C 1.643 179.068 177.300 0.208 0.000 1.150 108 P CA 1.491 64.737 63.100 0.244 0.000 0.832 108 P CB 0.043 31.959 31.700 0.360 0.000 0.787 109 E N -1.328 118.983 120.200 0.184 0.000 2.072 109 E HA -0.232 4.117 4.350 -0.000 0.000 0.191 109 E C 1.980 178.660 176.600 0.134 0.000 0.985 109 E CA 0.743 57.239 56.400 0.160 0.000 0.801 109 E CB -0.557 29.224 29.700 0.135 0.000 0.750 109 E HN 0.153 nan 8.360 nan 0.000 0.452 110 Y N 1.232 121.551 120.300 0.031 0.000 2.114 110 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 110 Y C 1.866 177.790 175.900 0.040 0.000 1.165 110 Y CA 1.833 59.949 58.100 0.025 0.000 1.148 110 Y CB -0.256 38.205 38.460 0.000 0.000 0.972 110 Y HN 0.041 nan 8.280 nan 0.000 0.504 111 L N 0.542 121.727 121.223 -0.063 0.000 2.217 111 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 111 L C 2.315 179.153 176.870 -0.053 0.000 1.107 111 L CA 1.602 56.338 54.840 -0.173 0.000 0.783 111 L CB -0.635 41.276 42.059 -0.247 0.000 0.919 111 L HN 0.440 nan 8.230 nan 0.000 0.442 112 E N -0.819 119.379 120.200 -0.005 0.000 2.482 112 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 112 E C 0.532 177.120 176.600 -0.021 0.000 1.047 112 E CA 0.519 56.920 56.400 0.002 0.000 0.869 112 E CB 0.019 29.751 29.700 0.053 0.000 0.836 112 E HN 0.457 nan 8.360 nan 0.000 0.520 113 N N 0.535 119.189 118.700 -0.077 0.000 2.305 113 N HA 0.077 4.817 4.740 -0.000 0.000 0.248 113 N C -0.897 174.483 175.510 -0.217 0.000 1.290 113 N CA -0.367 52.617 53.050 -0.111 0.000 0.873 113 N CB 0.295 38.736 38.487 -0.076 0.000 1.261 113 N HN 0.092 nan 8.380 nan 0.000 0.504 114 F N 2.782 122.470 119.950 -0.437 0.000 2.623 114 F HA -0.058 4.469 4.527 -0.000 0.000 0.386 114 F C 0.254 175.817 175.800 -0.394 0.000 1.068 114 F CA 0.719 58.380 58.000 -0.565 0.000 1.265 114 F CB 0.547 39.146 39.000 -0.668 0.000 1.026 114 F HN -0.066 nan 8.300 nan 0.000 0.568 115 Q N 7.401 126.517 119.800 -1.140 0.000 2.304 115 Q HA 0.029 4.369 4.340 -0.000 0.000 0.270 115 Q C -0.852 174.542 176.000 -1.010 0.000 1.035 115 Q CA -0.631 54.679 55.803 -0.822 0.000 0.781 115 Q CB 1.895 30.410 28.738 -0.372 0.000 1.261 115 Q HN 0.883 nan 8.270 nan 0.000 0.444 116 W N 4.115 124.913 121.300 -0.838 0.000 2.314 116 W HA -0.033 4.627 4.660 -0.000 0.000 0.339 116 W C -0.377 176.126 176.519 -0.027 0.000 1.293 116 W CA 0.562 57.687 57.345 -0.367 0.000 1.288 116 W CB 0.727 30.138 29.460 -0.081 0.000 1.186 116 W HN 0.474 nan 8.180 nan 0.000 0.566 117 Q N 4.387 124.112 119.800 -0.124 0.000 2.664 117 Q HA -0.014 4.326 4.340 -0.000 0.000 0.223 117 Q C 1.648 177.664 176.000 0.028 0.000 1.298 117 Q CA 0.467 56.213 55.803 -0.095 0.000 0.965 117 Q CB 0.038 28.636 28.738 -0.234 0.000 1.510 117 Q HN 0.570 nan 8.270 nan 0.000 0.567 118 T N -1.697 112.993 114.554 0.227 0.000 2.962 118 T HA -0.065 4.285 4.350 -0.000 0.000 0.270 118 T C 1.340 176.134 174.700 0.157 0.000 1.088 118 T CA 0.562 62.857 62.100 0.325 0.000 1.127 118 T CB 0.235 69.232 68.868 0.215 0.000 0.883 118 T HN 0.209 nan 8.240 nan 0.000 0.493 119 R N 0.759 121.282 120.500 0.039 0.000 2.246 119 R HA 0.288 4.628 4.340 -0.000 0.000 0.199 119 R C 2.189 178.441 176.300 -0.081 0.000 0.984 119 R CA 0.619 56.711 56.100 -0.013 0.000 1.015 119 R CB -0.204 30.074 30.300 -0.037 0.000 0.930 119 R HN 0.511 nan 8.270 nan 0.000 0.475 120 K N -0.634 119.648 120.400 -0.197 0.000 2.190 120 K HA 0.097 4.417 4.320 -0.000 0.000 0.202 120 K C -0.457 175.885 176.600 -0.430 0.000 1.045 120 K CA 0.573 56.578 56.287 -0.471 0.000 0.976 120 K CB 0.495 32.463 32.500 -0.887 0.000 0.849 120 K HN -0.127 nan 8.250 nan 0.000 0.468 121 F N 2.753 122.743 119.950 0.067 0.000 2.443 121 F HA 0.381 4.908 4.527 -0.000 0.000 0.369 121 F C -0.668 175.384 175.800 0.419 0.000 1.090 121 F CA -1.062 57.066 58.000 0.213 0.000 1.129 121 F CB 1.101 40.209 39.000 0.182 0.000 1.367 121 F HN -0.255 nan 8.300 nan 0.000 0.465 122 K N 2.968 123.610 120.400 0.404 0.000 2.451 122 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 122 K C 1.026 177.799 176.600 0.289 0.000 1.020 122 K CA -0.090 56.375 56.287 0.297 0.000 1.008 122 K CB 1.037 33.640 32.500 0.172 0.000 0.917 122 K HN 0.655 nan 8.250 nan 0.000 0.478 123 L N 2.476 123.825 121.223 0.210 0.000 2.551 123 L HA -0.135 4.205 4.340 -0.000 0.000 0.228 123 L C 1.514 178.412 176.870 0.048 0.000 1.153 123 L CA 0.558 55.443 54.840 0.075 0.000 0.851 123 L CB -0.403 41.612 42.059 -0.073 0.000 0.959 123 L HN 0.706 nan 8.230 nan 0.000 0.451 124 D N -0.362 120.080 120.400 0.069 0.000 2.363 124 D HA -0.085 4.555 4.640 -0.000 0.000 0.226 124 D C 0.507 176.845 176.300 0.063 0.000 1.020 124 D CA 0.293 54.324 54.000 0.052 0.000 0.892 124 D CB 0.015 40.841 40.800 0.044 0.000 0.900 124 D HN 0.165 nan 8.370 nan 0.000 0.531 125 K N 0.751 121.206 120.400 0.091 0.000 2.144 125 K HA 0.289 4.609 4.320 -0.000 0.000 0.270 125 K C 0.514 177.155 176.600 0.068 0.000 1.005 125 K CA -0.535 55.804 56.287 0.087 0.000 0.932 125 K CB 1.386 33.958 32.500 0.121 0.000 1.021 125 K HN 0.119 nan 8.250 nan 0.000 0.462 126 S N 1.528 117.256 115.700 0.048 0.000 2.584 126 S HA 0.074 4.544 4.470 -0.000 0.000 0.270 126 S C 1.517 176.122 174.600 0.008 0.000 1.346 126 S CA -0.501 57.719 58.200 0.034 0.000 1.018 126 S CB 0.311 63.527 63.200 0.028 0.000 0.899 126 S HN 0.559 nan 8.310 nan 0.000 0.542 127 I N 1.266 121.825 120.570 -0.017 0.000 2.145 127 I HA -0.263 3.907 4.170 -0.000 0.000 0.244 127 I C 2.766 178.845 176.117 -0.063 0.000 1.075 127 I CA 2.045 63.290 61.300 -0.092 0.000 1.332 127 I CB -0.475 37.480 38.000 -0.076 0.000 1.033 127 I HN 0.853 nan 8.210 nan 0.000 0.410 128 K N 0.822 121.206 120.400 -0.027 0.000 2.034 128 K HA -0.278 4.042 4.320 -0.000 0.000 0.214 128 K C 1.679 178.269 176.600 -0.016 0.000 1.051 128 K CA 2.374 58.649 56.287 -0.020 0.000 0.931 128 K CB -0.125 32.372 32.500 -0.005 0.000 0.715 128 K HN 0.275 nan 8.250 nan 0.000 0.446 129 D N 0.520 120.921 120.400 0.001 0.000 2.183 129 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 129 D C 1.997 178.307 176.300 0.016 0.000 0.969 129 D CA 0.715 54.725 54.000 0.015 0.000 0.842 129 D CB -0.042 40.779 40.800 0.035 0.000 0.957 129 D HN 0.249 nan 8.370 nan 0.000 0.484 130 L N 0.386 121.616 121.223 0.012 0.000 2.046 130 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 130 L C 2.428 179.256 176.870 -0.071 0.000 1.077 130 L CA 0.677 55.524 54.840 0.010 0.000 0.747 130 L CB -0.267 41.815 42.059 0.038 0.000 0.896 130 L HN 0.013 nan 8.230 nan 0.000 0.432 131 I N -0.588 119.937 120.570 -0.075 0.000 2.163 131 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 131 I C 2.509 178.580 176.117 -0.076 0.000 1.085 131 I CA 1.647 62.895 61.300 -0.086 0.000 1.347 131 I CB -0.570 37.386 38.000 -0.073 0.000 1.044 131 I HN 0.252 nan 8.210 nan 0.000 0.408 132 T N 1.147 115.673 114.554 -0.047 0.000 2.708 132 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 132 T C 1.838 176.519 174.700 -0.032 0.000 1.037 132 T CA 1.424 63.506 62.100 -0.031 0.000 1.146 132 T CB -0.343 68.519 68.868 -0.011 0.000 0.865 132 T HN 0.178 nan 8.240 nan 0.000 0.435 133 L N 0.890 122.096 121.223 -0.029 0.000 2.027 133 L HA 0.097 4.437 4.340 -0.000 0.000 0.206 133 L C 2.126 178.950 176.870 -0.077 0.000 1.074 133 L CA 1.555 56.393 54.840 -0.004 0.000 0.745 133 L CB -0.594 41.500 42.059 0.058 0.000 0.898 133 L HN 0.270 nan 8.230 nan 0.000 0.433 134 I N -1.373 119.041 120.570 -0.259 0.000 2.252 134 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 134 I C 2.652 178.669 176.117 -0.165 0.000 1.102 134 I CA 1.307 62.365 61.300 -0.403 0.000 1.385 134 I CB -0.538 37.099 38.000 -0.604 0.000 1.064 134 I HN 0.335 nan 8.210 nan 0.000 0.414 135 S N 1.227 116.857 115.700 -0.117 0.000 2.356 135 S HA -0.182 4.288 4.470 -0.000 0.000 0.223 135 S C 1.928 176.500 174.600 -0.046 0.000 1.032 135 S CA 1.773 59.929 58.200 -0.072 0.000 1.005 135 S CB -0.284 62.880 63.200 -0.061 0.000 0.867 135 S HN 0.388 nan 8.310 nan 0.000 0.449 136 N N 1.412 120.093 118.700 -0.031 0.000 2.120 136 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 136 N C 1.770 177.282 175.510 0.002 0.000 1.024 136 N CA 1.411 54.455 53.050 -0.010 0.000 0.852 136 N CB -0.651 37.838 38.487 0.003 0.000 1.003 136 N HN 0.689 nan 8.380 nan 0.000 0.424 137 E N 0.434 120.645 120.200 0.018 0.000 2.077 137 E HA -0.081 4.269 4.350 -0.000 0.000 0.193 137 E C 1.504 178.115 176.600 0.018 0.000 0.989 137 E CA 1.069 57.494 56.400 0.041 0.000 0.800 137 E CB 0.118 29.883 29.700 0.109 0.000 0.746 137 E HN 0.187 nan 8.360 nan 0.000 0.452 138 S N 0.127 115.825 115.700 -0.004 0.000 2.368 138 S HA -0.095 4.375 4.470 -0.000 0.000 0.224 138 S C 2.108 176.688 174.600 -0.033 0.000 1.029 138 S CA 0.982 59.168 58.200 -0.023 0.000 0.988 138 S CB -0.116 63.056 63.200 -0.047 0.000 0.838 138 S HN 0.202 nan 8.310 nan 0.000 0.462 139 S N 1.326 117.007 115.700 -0.031 0.000 2.370 139 S HA -0.181 4.289 4.470 -0.000 0.000 0.226 139 S C 2.032 176.623 174.600 -0.015 0.000 1.033 139 S CA 1.420 59.603 58.200 -0.028 0.000 1.011 139 S CB -0.380 62.806 63.200 -0.024 0.000 0.852 139 S HN 0.397 nan 8.310 nan 0.000 0.457 140 Q N 1.215 121.011 119.800 -0.006 0.000 2.079 140 Q HA 0.050 4.390 4.340 -0.000 0.000 0.200 140 Q C 1.940 177.941 176.000 0.002 0.000 0.974 140 Q CA 1.394 57.198 55.803 0.002 0.000 0.840 140 Q CB -0.546 28.197 28.738 0.008 0.000 0.898 140 Q HN 0.525 nan 8.270 nan 0.000 0.430 141 L N 0.127 121.350 121.223 -0.001 0.000 2.046 141 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 141 L C 2.123 178.989 176.870 -0.007 0.000 1.077 141 L CA 1.756 56.595 54.840 -0.001 0.000 0.747 141 L CB -0.486 41.571 42.059 -0.003 0.000 0.896 141 L HN 0.335 nan 8.230 nan 0.000 0.432 142 D N -0.262 120.127 120.400 -0.019 0.000 2.097 142 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 142 D C 2.173 178.470 176.300 -0.006 0.000 0.989 142 D CA 1.359 55.344 54.000 -0.024 0.000 0.827 142 D CB 0.110 40.885 40.800 -0.041 0.000 0.966 142 D HN 0.279 nan 8.370 nan 0.000 0.456 143 A N 0.359 123.179 122.820 -0.000 0.000 1.902 143 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 143 A C 1.936 179.534 177.584 0.022 0.000 1.181 143 A CA 1.952 53.996 52.037 0.012 0.000 0.623 143 A CB -0.669 18.336 19.000 0.009 0.000 0.818 143 A HN 0.235 nan 8.150 nan 0.000 0.443 144 D N -0.217 120.193 120.400 0.018 0.000 2.104 144 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 144 D C 2.086 178.407 176.300 0.035 0.000 0.994 144 D CA 1.561 55.575 54.000 0.024 0.000 0.830 144 D CB -0.568 40.242 40.800 0.017 0.000 0.959 144 D HN 0.219 nan 8.370 nan 0.000 0.452 145 V N 0.983 120.914 119.914 0.027 0.000 2.295 145 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 145 V C 2.491 178.631 176.094 0.076 0.000 1.049 145 V CA 1.563 63.882 62.300 0.032 0.000 1.024 145 V CB -0.375 31.445 31.823 -0.005 0.000 0.648 145 V HN 0.132 nan 8.190 nan 0.000 0.447 146 R N 0.051 120.593 120.500 0.070 0.000 2.091 146 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 146 R C 2.445 178.831 176.300 0.144 0.000 1.136 146 R CA 1.509 57.684 56.100 0.125 0.000 0.959 146 R CB -0.612 29.736 30.300 0.080 0.000 0.856 146 R HN 0.549 nan 8.270 nan 0.000 0.437 147 A N 0.304 123.179 122.820 0.092 0.000 1.877 147 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 147 A C 2.201 179.841 177.584 0.093 0.000 1.186 147 A CA 1.954 54.036 52.037 0.075 0.000 0.620 147 A CB -0.845 18.185 19.000 0.049 0.000 0.822 147 A HN 0.260 nan 8.150 nan 0.000 0.443 148 T N -1.679 112.939 114.554 0.105 0.000 2.821 148 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 148 T C 1.788 176.606 174.700 0.197 0.000 1.046 148 T CA 1.556 63.727 62.100 0.119 0.000 1.139 148 T CB -0.382 68.538 68.868 0.087 0.000 0.871 148 T HN 0.528 nan 8.240 nan 0.000 0.454 149 Y N 2.247 122.590 120.300 0.072 0.000 2.145 149 Y HA -0.042 4.508 4.550 -0.000 0.000 0.286 149 Y C 2.500 178.471 175.900 0.119 0.000 1.145 149 Y CA 0.793 58.960 58.100 0.112 0.000 1.148 149 Y CB -0.938 37.566 38.460 0.073 0.000 0.981 149 Y HN 0.178 nan 8.280 nan 0.000 0.507 150 A N 0.211 123.061 122.820 0.050 0.000 1.908 150 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 150 A C 2.185 179.736 177.584 -0.055 0.000 1.181 150 A CA 1.999 53.996 52.037 -0.067 0.000 0.627 150 A CB -1.055 17.945 19.000 -0.000 0.000 0.818 150 A HN 0.573 nan 8.150 nan 0.000 0.445 151 N N -1.494 117.218 118.700 0.019 0.000 2.084 151 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 151 N C 1.580 177.110 175.510 0.034 0.000 1.030 151 N CA 1.827 54.892 53.050 0.025 0.000 0.849 151 N CB -0.503 38.017 38.487 0.056 0.000 1.012 151 N HN 0.544 nan 8.380 nan 0.000 0.423 152 Y N 1.364 121.639 120.300 -0.043 0.000 2.128 152 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 152 Y C 1.886 177.728 175.900 -0.096 0.000 1.154 152 Y CA 1.690 59.764 58.100 -0.043 0.000 1.149 152 Y CB -0.665 37.798 38.460 0.005 0.000 0.976 152 Y HN 0.130 nan 8.280 nan 0.000 0.505 153 N N -0.482 118.030 118.700 -0.314 0.000 2.166 153 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 153 N C 2.169 177.497 175.510 -0.303 0.000 1.019 153 N CA 1.415 54.218 53.050 -0.410 0.000 0.856 153 N CB -0.645 37.595 38.487 -0.412 0.000 0.993 153 N HN 0.396 nan 8.380 nan 0.000 0.426 154 S N 0.308 115.883 115.700 -0.208 0.000 2.383 154 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 154 S C 1.955 176.463 174.600 -0.154 0.000 1.026 154 S CA 1.074 59.186 58.200 -0.147 0.000 0.981 154 S CB -0.152 62.992 63.200 -0.092 0.000 0.818 154 S HN 0.382 nan 8.310 nan 0.000 0.472 155 A N 1.310 124.026 122.820 -0.173 0.000 1.933 155 A HA -0.068 4.251 4.320 -0.000 0.000 0.218 155 A C 2.109 179.563 177.584 -0.217 0.000 1.175 155 A CA 1.566 53.510 52.037 -0.156 0.000 0.628 155 A CB -0.545 18.397 19.000 -0.096 0.000 0.814 155 A HN 0.603 nan 8.150 nan 0.000 0.444 156 K N -0.820 119.360 120.400 -0.367 0.000 2.103 156 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 156 K C 2.081 178.563 176.600 -0.197 0.000 1.048 156 K CA 1.728 57.820 56.287 -0.325 0.000 0.930 156 K CB -0.388 31.848 32.500 -0.439 0.000 0.716 156 K HN 0.495 nan 8.250 nan 0.000 0.444 157 T N 1.353 115.799 114.554 -0.180 0.000 2.684 157 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 157 T C 1.594 176.229 174.700 -0.108 0.000 1.036 157 T CA 1.295 63.319 62.100 -0.127 0.000 1.148 157 T CB -0.223 68.577 68.868 -0.114 0.000 0.863 157 T HN 0.244 nan 8.240 nan 0.000 0.436 158 N N 0.972 119.608 118.700 -0.107 0.000 2.142 158 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 158 N C 1.851 177.296 175.510 -0.108 0.000 1.023 158 N CA 0.730 53.724 53.050 -0.093 0.000 0.852 158 N CB -0.424 38.017 38.487 -0.076 0.000 0.998 158 N HN 0.185 nan 8.380 nan 0.000 0.424 159 L N 1.572 122.727 121.223 -0.113 0.000 2.017 159 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 159 L C 2.216 179.000 176.870 -0.144 0.000 1.073 159 L CA 1.588 56.352 54.840 -0.126 0.000 0.745 159 L CB -0.916 41.090 42.059 -0.087 0.000 0.894 159 L HN 0.090 nan 8.230 nan 0.000 0.432 160 A N -0.713 122.039 122.820 -0.113 0.000 1.933 160 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 160 A C 2.442 179.970 177.584 -0.093 0.000 1.175 160 A CA 1.783 53.764 52.037 -0.092 0.000 0.628 160 A CB -1.118 17.836 19.000 -0.077 0.000 0.814 160 A HN 0.570 nan 8.150 nan 0.000 0.444 161 A N -0.082 122.681 122.820 -0.095 0.000 1.877 161 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 161 A C 2.519 180.044 177.584 -0.097 0.000 1.186 161 A CA 2.154 54.143 52.037 -0.080 0.000 0.620 161 A CB -1.043 17.914 19.000 -0.072 0.000 0.822 161 A HN 1.053 nan 8.150 nan 0.000 0.443 162 A N -0.320 122.407 122.820 -0.154 0.000 1.902 162 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 162 A C 1.922 179.344 177.584 -0.269 0.000 1.181 162 A CA 1.656 53.561 52.037 -0.221 0.000 0.623 162 A CB -0.544 18.259 19.000 -0.328 0.000 0.818 162 A HN 0.632 nan 8.150 nan 0.000 0.443 163 E N -0.850 119.171 120.200 -0.299 0.000 2.110 163 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 163 E C 2.280 178.857 176.600 -0.037 0.000 0.988 163 E CA 0.879 57.185 56.400 -0.158 0.000 0.804 163 E CB -0.161 29.483 29.700 -0.094 0.000 0.745 163 E HN 0.518 nan 8.360 nan 0.000 0.458 164 R N 1.259 121.734 120.500 -0.042 0.000 2.152 164 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 164 R C 1.785 178.092 176.300 0.011 0.000 1.117 164 R CA 1.098 57.190 56.100 -0.012 0.000 0.981 164 R CB 0.096 30.383 30.300 -0.020 0.000 0.870 164 R HN 0.045 nan 8.270 nan 0.000 0.451 165 K N 0.113 120.526 120.400 0.022 0.000 2.211 165 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 165 K C 1.266 177.919 176.600 0.088 0.000 1.050 165 K CA 1.161 57.488 56.287 0.066 0.000 0.945 165 K CB 0.087 32.646 32.500 0.098 0.000 0.732 165 K HN 0.100 nan 8.250 nan 0.000 0.451 166 K N 1.225 121.677 120.400 0.085 0.000 2.446 166 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 166 K C 0.148 176.770 176.600 0.036 0.000 1.027 166 K CA 0.083 56.408 56.287 0.065 0.000 1.166 166 K CB 0.633 33.194 32.500 0.101 0.000 0.869 166 K HN 0.182 nan 8.250 nan 0.000 0.504 167 T N -2.437 112.134 114.554 0.029 0.000 2.940 167 T HA 0.739 5.089 4.350 -0.000 0.000 0.288 167 T C 0.448 175.155 174.700 0.011 0.000 1.033 167 T CA -0.276 61.835 62.100 0.019 0.000 1.033 167 T CB 2.080 70.958 68.868 0.018 0.000 1.079 167 T HN 0.267 nan 8.240 nan 0.000 0.496 168 G N 1.922 110.728 108.800 0.009 0.000 2.603 168 G HA2 0.201 4.161 3.960 -0.000 0.000 0.686 168 G HA3 0.201 4.161 3.960 -0.000 0.000 0.686 168 G C -0.848 174.050 174.900 -0.003 0.000 1.286 168 G CA -0.231 44.872 45.100 0.005 0.000 0.871 168 G HN 1.271 nan 8.290 nan 0.000 0.568 169 D N -0.870 119.527 120.400 -0.005 0.000 2.433 169 D HA 0.437 5.077 4.640 -0.000 0.000 0.255 169 D C 1.908 178.133 176.300 -0.126 0.000 1.226 169 D CA -0.631 53.363 54.000 -0.010 0.000 1.015 169 D CB 0.298 41.160 40.800 0.104 0.000 1.091 169 D HN 0.456 nan 8.370 nan 0.000 0.527 170 L N -0.277 120.840 121.223 -0.177 0.000 2.450 170 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 170 L C 2.166 178.810 176.870 -0.377 0.000 1.149 170 L CA 1.179 55.880 54.840 -0.232 0.000 0.816 170 L CB -0.571 41.400 42.059 -0.147 0.000 0.932 170 L HN 0.536 nan 8.230 nan 0.000 0.449 171 S N -1.002 114.313 115.700 -0.642 0.000 2.489 171 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 171 S C 1.499 175.977 174.600 -0.204 0.000 0.995 171 S CA 0.782 58.681 58.200 -0.502 0.000 0.934 171 S CB 0.100 62.914 63.200 -0.643 0.000 0.771 171 S HN 0.335 nan 8.310 nan 0.000 0.522 172 V N -2.711 117.113 119.914 -0.150 0.000 3.431 172 V HA 0.446 4.566 4.120 -0.000 0.000 0.255 172 V C 0.832 176.913 176.094 -0.022 0.000 1.403 172 V CA -0.439 61.827 62.300 -0.057 0.000 1.101 172 V CB -0.674 31.129 31.823 -0.034 0.000 0.891 172 V HN 0.310 nan 8.190 nan 0.000 0.446 173 R N 1.918 122.396 120.500 -0.036 0.000 2.679 173 R HA 0.232 4.572 4.340 -0.000 0.000 0.268 173 R C 0.543 176.861 176.300 0.031 0.000 1.044 173 R CA 0.767 56.865 56.100 -0.005 0.000 1.105 173 R CB 0.616 30.901 30.300 -0.025 0.000 0.989 173 R HN 0.540 nan 8.270 nan 0.000 0.447 174 S N 2.746 118.492 115.700 0.076 0.000 2.558 174 S HA 0.023 4.493 4.470 -0.000 0.000 0.288 174 S C 1.130 175.784 174.600 0.090 0.000 1.318 174 S CA -0.282 58.014 58.200 0.160 0.000 1.056 174 S CB 0.374 63.747 63.200 0.290 0.000 0.853 174 S HN 0.597 nan 8.310 nan 0.000 0.505 175 L N 5.001 126.320 121.223 0.160 0.000 2.640 175 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 175 L C 2.045 178.920 176.870 0.009 0.000 1.123 175 L CA -0.150 54.680 54.840 -0.016 0.000 0.900 175 L CB -0.419 41.522 42.059 -0.196 0.000 1.146 175 L HN 0.847 nan 8.230 nan 0.000 0.484 176 H N 0.120 119.318 119.070 0.214 0.000 2.457 176 H HA -0.122 4.434 4.556 -0.000 0.000 0.294 176 H C 0.843 176.266 175.328 0.157 0.000 1.064 176 H CA 1.466 57.676 56.048 0.269 0.000 1.330 176 H CB -0.091 29.812 29.762 0.235 0.000 1.395 176 H HN 0.473 nan 8.280 nan 0.000 0.541 177 D N 0.431 120.610 120.400 -0.368 0.000 2.349 177 D HA 0.066 4.706 4.640 -0.000 0.000 0.214 177 D C 1.746 177.991 176.300 -0.091 0.000 1.063 177 D CA -0.185 53.704 54.000 -0.185 0.000 0.847 177 D CB -0.185 40.450 40.800 -0.275 0.000 0.933 177 D HN 0.487 nan 8.370 nan 0.000 0.513 178 I N 0.378 120.896 120.570 -0.087 0.000 2.947 178 I HA -0.002 4.168 4.170 -0.000 0.000 0.263 178 I C 1.017 177.104 176.117 -0.049 0.000 1.130 178 I CA 0.033 61.286 61.300 -0.078 0.000 1.448 178 I CB 0.438 38.371 38.000 -0.112 0.000 1.222 178 I HN -0.107 nan 8.210 nan 0.000 0.453 179 V N 0.057 119.955 119.914 -0.026 0.000 3.003 179 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 179 V C -0.369 175.810 176.094 0.141 0.000 1.078 179 V CA -0.635 61.678 62.300 0.022 0.000 1.083 179 V CB 0.776 32.634 31.823 0.059 0.000 1.039 179 V HN 0.145 nan 8.190 nan 0.000 0.481 180 K N 2.667 123.123 120.400 0.095 0.000 2.340 180 K HA 0.524 4.844 4.320 -0.000 0.000 0.244 180 K C -2.112 174.473 176.600 -0.024 0.000 0.973 180 K CA -1.867 54.467 56.287 0.078 0.000 0.828 180 K CB 2.243 34.751 32.500 0.012 0.000 1.226 180 K HN 0.371 nan 8.250 nan 0.000 0.437 181 P HA -0.159 nan 4.420 nan 0.000 0.219 181 P C 0.195 177.439 177.300 -0.094 0.000 1.146 181 P CA 1.366 64.232 63.100 -0.390 0.000 0.808 181 P CB 0.328 31.958 31.700 -0.118 0.000 0.779 182 E N -0.154 120.013 120.200 -0.055 0.000 2.338 182 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 182 E C 1.408 177.960 176.600 -0.080 0.000 1.007 182 E CA 0.821 57.194 56.400 -0.044 0.000 0.849 182 E CB -0.761 28.918 29.700 -0.035 0.000 0.774 182 E HN 0.280 nan 8.360 nan 0.000 0.506 183 D N -0.789 119.502 120.400 -0.182 0.000 2.347 183 D HA -0.011 4.629 4.640 -0.000 0.000 0.215 183 D C -0.310 175.670 176.300 -0.533 0.000 0.976 183 D CA 0.607 54.350 54.000 -0.428 0.000 0.884 183 D CB 0.156 40.513 40.800 -0.739 0.000 0.915 183 D HN 0.112 nan 8.370 nan 0.000 0.526 184 F N -0.452 119.469 119.950 -0.047 0.000 2.546 184 F HA 0.332 4.859 4.527 -0.000 0.000 0.320 184 F C 0.168 175.905 175.800 -0.104 0.000 1.076 184 F CA -1.290 56.701 58.000 -0.014 0.000 0.928 184 F CB 1.625 40.588 39.000 -0.062 0.000 1.189 184 F HN -0.463 nan 8.300 nan 0.000 0.465 185 V N 4.528 124.473 119.914 0.052 0.000 2.372 185 V HA 0.227 4.347 4.120 -0.000 0.000 0.261 185 V C -0.041 176.092 176.094 0.064 0.000 1.055 185 V CA -0.271 61.997 62.300 -0.052 0.000 0.930 185 V CB 0.096 31.835 31.823 -0.140 0.000 1.031 185 V HN 0.476 nan 8.190 nan 0.000 0.479 186 L N 5.152 126.403 121.223 0.047 0.000 2.325 186 L HA 0.595 4.935 4.340 -0.000 0.000 0.278 186 L C 0.696 177.579 176.870 0.021 0.000 1.023 186 L CA -0.744 54.131 54.840 0.058 0.000 0.811 186 L CB 1.219 43.324 42.059 0.076 0.000 1.249 186 L HN 0.639 nan 8.230 nan 0.000 0.431 187 N N 0.286 118.993 118.700 0.013 0.000 2.776 187 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 187 N C -0.287 175.200 175.510 -0.037 0.000 1.111 187 N CA 1.003 54.046 53.050 -0.012 0.000 0.711 187 N CB -0.961 37.523 38.487 -0.005 0.000 1.065 187 N HN 0.651 nan 8.380 nan 0.000 0.556 188 S N -0.519 115.154 115.700 -0.044 0.000 2.489 188 S HA 0.282 4.752 4.470 -0.000 0.000 0.291 188 S C 1.097 175.608 174.600 -0.149 0.000 1.151 188 S CA -0.558 57.595 58.200 -0.079 0.000 1.082 188 S CB 1.878 65.049 63.200 -0.048 0.000 1.019 188 S HN 0.181 nan 8.310 nan 0.000 0.492 189 E N 1.877 121.902 120.200 -0.293 0.000 2.208 189 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 189 E C 0.469 176.747 176.600 -0.536 0.000 0.988 189 E CA 0.853 56.967 56.400 -0.477 0.000 0.828 189 E CB 0.079 29.349 29.700 -0.717 0.000 0.763 189 E HN 0.740 nan 8.360 nan 0.000 0.478 190 H N -1.673 117.337 119.070 -0.099 0.000 3.017 190 H HA 0.263 4.819 4.556 -0.000 0.000 0.255 190 H C 0.446 175.673 175.328 -0.168 0.000 0.990 190 H CA 0.090 56.035 56.048 -0.172 0.000 1.205 190 H CB 0.978 30.561 29.762 -0.299 0.000 1.460 190 H HN -0.002 nan 8.280 nan 0.000 0.478 191 L N 0.340 121.559 121.223 -0.007 0.000 2.330 191 L HA 0.552 4.892 4.340 -0.000 0.000 0.271 191 L C 0.321 177.231 176.870 0.067 0.000 1.013 191 L CA -0.388 54.482 54.840 0.050 0.000 0.816 191 L CB 2.522 44.608 42.059 0.045 0.000 1.287 191 L HN -0.053 nan 8.230 nan 0.000 0.435 192 T N -0.492 114.133 114.554 0.118 0.000 2.671 192 T HA 0.515 4.865 4.350 -0.000 0.000 0.300 192 T C -1.305 173.510 174.700 0.191 0.000 1.238 192 T CA -0.215 61.966 62.100 0.134 0.000 1.020 192 T CB 2.172 71.114 68.868 0.123 0.000 1.503 192 T HN 0.607 nan 8.240 nan 0.000 0.497 193 T N 1.238 115.942 114.554 0.250 0.000 2.861 193 T HA 0.691 5.041 4.350 -0.000 0.000 0.287 193 T C -1.112 173.717 174.700 0.216 0.000 1.003 193 T CA -0.436 61.837 62.100 0.290 0.000 0.977 193 T CB 1.509 70.627 68.868 0.416 0.000 0.996 193 T HN 0.461 nan 8.240 nan 0.000 0.448 194 V N 4.034 123.996 119.914 0.080 0.000 2.555 194 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 194 V C -0.357 175.796 176.094 0.097 0.000 1.038 194 V CA -0.908 61.454 62.300 0.105 0.000 0.887 194 V CB 1.718 33.556 31.823 0.024 0.000 0.991 194 V HN 0.699 nan 8.190 nan 0.000 0.434 195 L N 4.615 125.928 121.223 0.149 0.000 2.307 195 L HA 0.698 5.038 4.340 -0.000 0.000 0.282 195 L C -0.805 176.127 176.870 0.104 0.000 1.051 195 L CA -0.723 54.162 54.840 0.075 0.000 0.804 195 L CB 1.773 43.861 42.059 0.049 0.000 1.197 195 L HN 0.338 nan 8.230 nan 0.000 0.431 196 V N 2.023 121.962 119.914 0.042 0.000 2.525 196 V HA 0.488 4.608 4.120 -0.000 0.000 0.299 196 V C 0.114 176.169 176.094 -0.065 0.000 1.034 196 V CA -0.695 61.618 62.300 0.022 0.000 0.863 196 V CB 1.699 33.510 31.823 -0.019 0.000 0.999 196 V HN 0.855 nan 8.190 nan 0.000 0.423 197 A N 4.870 127.683 122.820 -0.010 0.000 2.309 197 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 197 A C -0.405 177.279 177.584 0.168 0.000 1.206 197 A CA -0.278 51.762 52.037 0.006 0.000 0.850 197 A CB 0.571 19.477 19.000 -0.156 0.000 1.118 197 A HN 0.733 nan 8.150 nan 0.000 0.523 198 V N 5.788 125.820 119.914 0.197 0.000 2.409 198 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 198 V C -2.351 173.879 176.094 0.225 0.000 1.020 198 V CA -1.847 60.568 62.300 0.192 0.000 0.848 198 V CB 1.688 33.475 31.823 -0.059 0.000 0.990 198 V HN 0.750 nan 8.190 nan 0.000 0.430 199 P HA 0.083 nan 4.420 nan 0.000 0.262 199 P C 0.673 177.913 177.300 -0.099 0.000 1.182 199 P CA 0.146 63.094 63.100 -0.255 0.000 0.761 199 P CB 0.584 32.212 31.700 -0.119 0.000 0.795 200 K N 1.798 122.097 120.400 -0.168 0.000 2.160 200 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 200 K C 1.916 178.514 176.600 -0.004 0.000 1.047 200 K CA 2.048 58.299 56.287 -0.060 0.000 0.930 200 K CB -0.267 32.187 32.500 -0.077 0.000 0.720 200 K HN 0.563 nan 8.250 nan 0.000 0.450 201 S N 0.464 116.155 115.700 -0.016 0.000 2.423 201 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 201 S C 1.612 176.254 174.600 0.070 0.000 1.014 201 S CA 0.765 58.976 58.200 0.018 0.000 0.965 201 S CB -0.170 63.030 63.200 0.000 0.000 0.785 201 S HN 0.238 nan 8.310 nan 0.000 0.495 202 L N 0.636 121.928 121.223 0.115 0.000 2.628 202 L HA 0.316 4.656 4.340 -0.000 0.000 0.229 202 L C 2.298 179.317 176.870 0.249 0.000 1.137 202 L CA -0.035 54.938 54.840 0.221 0.000 0.909 202 L CB -0.196 42.073 42.059 0.350 0.000 1.137 202 L HN 0.298 nan 8.230 nan 0.000 0.470 203 K N 0.773 121.283 120.400 0.185 0.000 2.059 203 K HA -0.213 4.107 4.320 -0.000 0.000 0.212 203 K C 2.065 178.795 176.600 0.216 0.000 1.050 203 K CA 2.157 58.582 56.287 0.229 0.000 0.927 203 K CB 0.094 32.708 32.500 0.189 0.000 0.714 203 K HN 0.240 nan 8.250 nan 0.000 0.447 204 S N 0.789 116.586 115.700 0.161 0.000 2.387 204 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 204 S C 1.526 176.202 174.600 0.126 0.000 1.026 204 S CA 1.324 59.601 58.200 0.128 0.000 0.972 204 S CB -0.417 62.839 63.200 0.092 0.000 0.814 204 S HN 0.455 nan 8.310 nan 0.000 0.477 205 D N 1.121 121.622 120.400 0.169 0.000 2.123 205 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 205 D C 1.620 178.062 176.300 0.236 0.000 0.992 205 D CA 1.009 55.134 54.000 0.209 0.000 0.833 205 D CB -0.328 40.639 40.800 0.278 0.000 0.954 205 D HN 0.326 nan 8.370 nan 0.000 0.455 206 F N 1.329 121.280 119.950 0.003 0.000 2.075 206 F HA -0.076 4.451 4.527 -0.000 0.000 0.297 206 F C 2.292 177.959 175.800 -0.222 0.000 1.113 206 F CA 1.693 59.455 58.000 -0.398 0.000 1.218 206 F CB -0.260 38.163 39.000 -0.963 0.000 0.984 206 F HN -0.043 nan 8.300 nan 0.000 0.472 207 E N 0.043 120.210 120.200 -0.055 0.000 2.118 207 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 207 E C 2.009 178.618 176.600 0.015 0.000 0.992 207 E CA 1.595 57.999 56.400 0.006 0.000 0.804 207 E CB -0.152 29.609 29.700 0.102 0.000 0.741 207 E HN 0.478 nan 8.360 nan 0.000 0.458 208 K N -0.066 120.323 120.400 -0.018 0.000 2.296 208 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 208 K C 2.102 178.632 176.600 -0.118 0.000 1.048 208 K CA 1.269 57.528 56.287 -0.047 0.000 0.966 208 K CB 0.265 32.760 32.500 -0.007 0.000 0.754 208 K HN 0.070 nan 8.250 nan 0.000 0.466 209 S N -0.522 115.090 115.700 -0.146 0.000 2.520 209 S HA -0.045 4.425 4.470 -0.000 0.000 0.219 209 S C 1.935 176.368 174.600 -0.279 0.000 1.028 209 S CA -0.504 57.602 58.200 -0.157 0.000 0.921 209 S CB -0.392 62.797 63.200 -0.018 0.000 0.844 209 S HN 0.435 nan 8.310 nan 0.000 0.495 210 Y N 2.253 122.223 120.300 -0.551 0.000 2.333 210 Y HA 0.207 4.757 4.550 -0.000 0.000 0.290 210 Y C 1.638 177.423 175.900 -0.192 0.000 1.144 210 Y CA 1.327 59.067 58.100 -0.601 0.000 1.228 210 Y CB -0.820 36.893 38.460 -1.245 0.000 0.985 210 Y HN 0.248 nan 8.280 nan 0.000 0.542 211 E N 0.368 120.021 120.200 -0.912 0.000 2.478 211 E HA -0.055 4.295 4.350 -0.000 0.000 0.198 211 E C 1.004 177.445 176.600 -0.266 0.000 1.046 211 E CA 1.213 57.229 56.400 -0.639 0.000 0.870 211 E CB -0.044 29.243 29.700 -0.688 0.000 0.818 211 E HN 0.712 nan 8.360 nan 0.000 0.527 212 T N -3.055 111.376 114.554 -0.206 0.000 3.231 212 T HA 0.250 4.600 4.350 -0.000 0.000 0.292 212 T C 1.371 176.024 174.700 -0.078 0.000 1.001 212 T CA -0.368 61.660 62.100 -0.119 0.000 0.920 212 T CB -0.102 68.694 68.868 -0.120 0.000 1.140 212 T HN -0.006 nan 8.240 nan 0.000 0.525 213 L N 1.988 123.169 121.223 -0.070 0.000 2.201 213 L HA 0.140 4.480 4.340 -0.000 0.000 0.212 213 L C 1.334 178.190 176.870 -0.023 0.000 1.105 213 L CA 0.820 55.583 54.840 -0.128 0.000 0.775 213 L CB -0.208 41.585 42.059 -0.443 0.000 0.913 213 L HN 0.561 nan 8.230 nan 0.000 0.440 214 S N -2.286 113.484 115.700 0.116 0.000 2.671 214 S HA 0.392 4.862 4.470 -0.000 0.000 0.277 214 S C -0.714 173.914 174.600 0.047 0.000 1.165 214 S CA -1.159 57.112 58.200 0.118 0.000 0.822 214 S CB 1.663 65.011 63.200 0.248 0.000 1.150 214 S HN -0.052 nan 8.310 nan 0.000 0.479 215 K N 1.630 122.036 120.400 0.010 0.000 2.469 215 K HA 0.188 4.508 4.320 -0.000 0.000 0.274 215 K C -0.153 176.363 176.600 -0.141 0.000 0.983 215 K CA 0.133 56.381 56.287 -0.064 0.000 0.974 215 K CB -0.135 32.333 32.500 -0.053 0.000 0.913 215 K HN 0.653 nan 8.250 nan 0.000 0.493 216 N N -0.763 117.765 118.700 -0.286 0.000 2.740 216 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 216 N C -0.831 174.450 175.510 -0.381 0.000 1.062 216 N CA 0.483 53.173 53.050 -0.601 0.000 0.704 216 N CB -1.558 36.100 38.487 -1.383 0.000 0.968 216 N HN 0.193 nan 8.380 nan 0.000 0.547 217 V N 0.916 120.730 119.914 -0.166 0.000 2.555 217 V HA 0.120 4.240 4.120 -0.000 0.000 0.286 217 V C 1.287 177.348 176.094 -0.055 0.000 1.044 217 V CA -0.609 61.654 62.300 -0.062 0.000 1.026 217 V CB 1.719 33.553 31.823 0.017 0.000 0.981 217 V HN 0.056 nan 8.190 nan 0.000 0.480 218 V N 8.740 128.677 119.914 0.037 0.000 2.450 218 V HA 0.094 4.214 4.120 -0.000 0.000 0.281 218 V C -1.887 174.247 176.094 0.067 0.000 1.019 218 V CA -0.960 61.388 62.300 0.080 0.000 1.062 218 V CB 0.475 32.402 31.823 0.174 0.000 0.979 218 V HN 0.799 nan 8.190 nan 0.000 0.477 219 P HA 0.228 nan 4.420 nan 0.000 0.269 219 P C 0.506 177.842 177.300 0.061 0.000 1.209 219 P CA 0.603 63.693 63.100 -0.017 0.000 0.776 219 P CB 0.652 32.328 31.700 -0.042 0.000 0.876 220 A N 1.696 124.573 122.820 0.095 0.000 2.829 220 A HA -0.239 4.081 4.320 -0.000 0.000 0.267 220 A C 1.602 179.287 177.584 0.168 0.000 1.370 220 A CA 1.618 53.748 52.037 0.156 0.000 0.900 220 A CB -2.773 16.276 19.000 0.083 0.000 1.044 220 A HN 0.611 nan 8.150 nan 0.000 0.691 221 S N -1.077 114.740 115.700 0.196 0.000 2.527 221 S HA 0.525 4.995 4.470 -0.000 0.000 0.222 221 S C 0.994 175.524 174.600 -0.116 0.000 0.985 221 S CA 0.925 59.162 58.200 0.061 0.000 0.921 221 S CB -0.297 62.934 63.200 0.052 0.000 0.772 221 S HN 2.133 nan 8.310 nan 0.000 0.529 222 A N 2.150 124.891 122.820 -0.132 0.000 2.440 222 A HA 0.613 4.933 4.320 -0.000 0.000 0.251 222 A C 0.459 178.019 177.584 -0.040 0.000 1.089 222 A CA -0.094 51.761 52.037 -0.304 0.000 0.779 222 A CB 0.213 18.648 19.000 -0.941 0.000 1.022 222 A HN 0.802 nan 8.150 nan 0.000 0.492 223 S N 1.077 116.789 115.700 0.020 0.000 2.564 223 S HA 0.590 5.060 4.470 -0.000 0.000 0.274 223 S C -0.809 173.731 174.600 -0.099 0.000 1.124 223 S CA -0.731 57.476 58.200 0.012 0.000 0.869 223 S CB 1.263 64.426 63.200 -0.062 0.000 1.105 223 S HN 0.827 nan 8.310 nan 0.000 0.472 224 V N 3.394 123.145 119.914 -0.272 0.000 2.470 224 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 224 V C 1.147 177.041 176.094 -0.333 0.000 1.040 224 V CA -0.078 61.892 62.300 -0.549 0.000 1.008 224 V CB 0.233 31.736 31.823 -0.534 0.000 0.990 224 V HN 0.895 nan 8.190 nan 0.000 0.477 225 I N 2.179 122.549 120.570 -0.333 0.000 4.070 225 I HA 0.757 4.927 4.170 -0.000 0.000 0.328 225 I C 0.639 176.631 176.117 -0.208 0.000 1.298 225 I CA 0.206 61.362 61.300 -0.240 0.000 1.173 225 I CB 0.468 38.321 38.000 -0.244 0.000 1.051 225 I HN 0.544 nan 8.210 nan 0.000 0.409 226 A N 1.614 124.295 122.820 -0.230 0.000 2.597 226 A HA 0.742 5.062 4.320 -0.000 0.000 0.292 226 A C -1.409 176.068 177.584 -0.179 0.000 1.057 226 A CA -0.540 51.392 52.037 -0.175 0.000 0.674 226 A CB 1.176 20.087 19.000 -0.148 0.000 1.278 226 A HN 0.432 nan 8.150 nan 0.000 0.416 227 E N 0.272 120.398 120.200 -0.123 0.000 2.412 227 E HA 0.693 5.043 4.350 -0.000 0.000 0.279 227 E C -1.629 174.945 176.600 -0.044 0.000 0.984 227 E CA -0.704 55.641 56.400 -0.092 0.000 0.788 227 E CB 2.183 31.817 29.700 -0.110 0.000 1.277 227 E HN 0.644 nan 8.360 nan 0.000 0.455 228 D N 0.361 120.759 120.400 -0.003 0.000 2.867 228 D HA 0.393 5.033 4.640 -0.000 0.000 0.308 228 D C 0.666 176.978 176.300 0.020 0.000 1.202 228 D CA -0.191 53.818 54.000 0.014 0.000 1.035 228 D CB 0.257 41.078 40.800 0.036 0.000 1.427 228 D HN 0.437 nan 8.370 nan 0.000 0.570 229 A N -0.691 122.144 122.820 0.025 0.000 1.978 229 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 229 A C 1.535 179.110 177.584 -0.015 0.000 1.170 229 A CA 1.570 53.611 52.037 0.006 0.000 0.636 229 A CB -0.503 18.504 19.000 0.012 0.000 0.810 229 A HN 0.489 nan 8.150 nan 0.000 0.448 230 E N -2.726 117.476 120.200 0.004 0.000 2.434 230 E HA 0.200 4.550 4.350 -0.000 0.000 0.207 230 E C -0.749 175.636 176.600 -0.359 0.000 0.929 230 E CA 0.231 56.539 56.400 -0.153 0.000 1.001 230 E CB 0.323 29.944 29.700 -0.131 0.000 1.016 230 E HN 0.654 nan 8.360 nan 0.000 0.502 231 Y N -0.604 119.680 120.300 -0.027 0.000 2.545 231 Y HA 0.430 4.980 4.550 -0.000 0.000 0.348 231 Y C -0.275 175.569 175.900 -0.092 0.000 1.002 231 Y CA -1.074 57.001 58.100 -0.042 0.000 1.039 231 Y CB 2.191 40.628 38.460 -0.039 0.000 1.271 231 Y HN -0.301 nan 8.280 nan 0.000 0.467 232 V N 4.399 124.336 119.914 0.038 0.000 2.513 232 V HA 0.589 4.709 4.120 -0.000 0.000 0.299 232 V C -1.488 174.482 176.094 -0.208 0.000 1.035 232 V CA -0.804 61.395 62.300 -0.168 0.000 0.889 232 V CB 1.445 33.078 31.823 -0.318 0.000 0.988 232 V HN 0.643 nan 8.190 nan 0.000 0.440 233 L N 7.532 128.577 121.223 -0.297 0.000 2.272 233 L HA 0.630 4.970 4.340 -0.000 0.000 0.289 233 L C -0.925 175.687 176.870 -0.430 0.000 1.032 233 L CA 0.316 54.997 54.840 -0.266 0.000 0.810 233 L CB 0.822 42.762 42.059 -0.199 0.000 1.205 233 L HN 0.608 nan 8.230 nan 0.000 0.422 234 F N 3.597 123.347 119.950 -0.333 0.000 2.458 234 F HA 0.483 5.010 4.527 -0.000 0.000 0.330 234 F C 0.403 176.039 175.800 -0.274 0.000 1.082 234 F CA -0.616 57.184 58.000 -0.334 0.000 0.995 234 F CB 1.252 39.955 39.000 -0.496 0.000 1.170 234 F HN 0.621 nan 8.300 nan 0.000 0.478 235 N N 0.809 119.460 118.700 -0.081 0.000 2.492 235 N HA 0.651 5.391 4.740 -0.000 0.000 0.289 235 N C -1.479 173.907 175.510 -0.208 0.000 1.133 235 N CA -0.546 52.395 53.050 -0.182 0.000 0.961 235 N CB 1.748 40.036 38.487 -0.331 0.000 1.186 235 N HN 0.307 nan 8.380 nan 0.000 0.493 236 V N 0.515 120.281 119.914 -0.246 0.000 2.733 236 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 236 V C -1.023 174.910 176.094 -0.270 0.000 1.084 236 V CA -0.765 61.367 62.300 -0.279 0.000 0.905 236 V CB 1.364 33.096 31.823 -0.152 0.000 1.010 236 V HN 0.789 nan 8.190 nan 0.000 0.424 237 H N 5.083 124.140 119.070 -0.022 0.000 2.458 237 H HA 0.886 5.442 4.556 -0.000 0.000 0.330 237 H C -0.167 175.167 175.328 0.010 0.000 1.111 237 H CA -0.659 55.391 56.048 0.004 0.000 1.245 237 H CB 1.706 31.493 29.762 0.042 0.000 1.456 237 H HN 0.700 nan 8.280 nan 0.000 0.488 238 L N -1.488 119.833 121.223 0.164 0.000 2.838 238 L HA 0.495 4.835 4.340 -0.000 0.000 0.266 238 L C -1.516 175.544 176.870 0.317 0.000 1.040 238 L CA -1.265 53.660 54.840 0.141 0.000 0.906 238 L CB 1.236 43.256 42.059 -0.065 0.000 1.501 238 L HN 0.290 nan 8.230 nan 0.000 0.407 239 F N 1.586 121.561 119.950 0.042 0.000 2.484 239 F HA 0.339 4.866 4.527 -0.000 0.000 0.360 239 F C 1.633 177.471 175.800 0.063 0.000 1.101 239 F CA -0.550 57.487 58.000 0.062 0.000 1.251 239 F CB 0.750 39.785 39.000 0.058 0.000 1.132 239 F HN 0.594 nan 8.300 nan 0.000 0.570 240 K N 2.254 122.788 120.400 0.224 0.000 2.113 240 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 240 K C 1.829 178.526 176.600 0.161 0.000 1.047 240 K CA 1.986 58.364 56.287 0.153 0.000 0.928 240 K CB -0.087 32.472 32.500 0.098 0.000 0.716 240 K HN 0.571 nan 8.250 nan 0.000 0.446 241 K N 0.365 120.880 120.400 0.193 0.000 2.442 241 K HA -0.094 4.226 4.320 -0.000 0.000 0.198 241 K C 0.618 177.317 176.600 0.165 0.000 1.042 241 K CA 1.667 58.054 56.287 0.168 0.000 0.958 241 K CB -0.060 32.541 32.500 0.169 0.000 0.766 241 K HN 0.142 nan 8.250 nan 0.000 0.474 242 N N 0.206 119.020 118.700 0.190 0.000 2.203 242 N HA 0.055 4.795 4.740 -0.000 0.000 0.207 242 N C 0.832 176.454 175.510 0.186 0.000 1.130 242 N CA -0.206 52.942 53.050 0.163 0.000 0.861 242 N CB 0.988 39.554 38.487 0.132 0.000 1.005 242 N HN -0.099 nan 8.380 nan 0.000 0.507 243 V N 1.061 121.079 119.914 0.173 0.000 2.407 243 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 243 V C 2.236 178.462 176.094 0.221 0.000 1.055 243 V CA 1.709 64.123 62.300 0.190 0.000 1.049 243 V CB -0.405 31.506 31.823 0.146 0.000 0.662 243 V HN 0.395 nan 8.190 nan 0.000 0.455 244 Q N -0.345 119.554 119.800 0.165 0.000 2.050 244 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 244 Q C 2.401 178.490 176.000 0.148 0.000 0.980 244 Q CA 1.983 57.871 55.803 0.142 0.000 0.840 244 Q CB -0.202 28.598 28.738 0.103 0.000 0.898 244 Q HN 0.724 nan 8.270 nan 0.000 0.424 245 E N 0.121 120.409 120.200 0.147 0.000 2.077 245 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 245 E C 1.756 178.444 176.600 0.146 0.000 0.989 245 E CA 0.905 57.377 56.400 0.121 0.000 0.800 245 E CB -0.121 29.643 29.700 0.106 0.000 0.746 245 E HN 0.291 nan 8.360 nan 0.000 0.452 246 F N 1.320 121.317 119.950 0.078 0.000 2.102 246 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 246 F C 2.381 178.257 175.800 0.126 0.000 1.105 246 F CA 2.060 60.119 58.000 0.099 0.000 1.239 246 F CB -0.544 38.523 39.000 0.113 0.000 0.991 246 F HN -0.014 nan 8.300 nan 0.000 0.474 247 T N -0.612 114.138 114.554 0.326 0.000 2.708 247 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 247 T C 1.878 176.638 174.700 0.100 0.000 1.037 247 T CA 2.101 64.345 62.100 0.239 0.000 1.146 247 T CB -0.665 68.345 68.868 0.237 0.000 0.865 247 T HN 0.302 nan 8.240 nan 0.000 0.435 248 T N 1.980 116.580 114.554 0.076 0.000 2.708 248 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 248 T C 2.379 177.073 174.700 -0.010 0.000 1.037 248 T CA 1.248 63.369 62.100 0.035 0.000 1.146 248 T CB -0.579 68.311 68.868 0.037 0.000 0.865 248 T HN 0.428 nan 8.240 nan 0.000 0.435 249 A N 1.438 124.232 122.820 -0.045 0.000 1.902 249 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 249 A C 2.656 180.173 177.584 -0.113 0.000 1.181 249 A CA 1.890 53.871 52.037 -0.094 0.000 0.623 249 A CB -1.153 17.772 19.000 -0.125 0.000 0.818 249 A HN 0.508 nan 8.150 nan 0.000 0.443 250 A N -0.198 122.545 122.820 -0.129 0.000 1.908 250 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 250 A C 2.251 179.858 177.584 0.038 0.000 1.181 250 A CA 1.664 53.738 52.037 0.062 0.000 0.627 250 A CB -0.485 18.575 19.000 0.100 0.000 0.818 250 A HN 0.555 nan 8.150 nan 0.000 0.445 251 R N -0.791 119.724 120.500 0.024 0.000 2.096 251 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 251 R C 2.145 178.404 176.300 -0.067 0.000 1.127 251 R CA 1.548 57.653 56.100 0.008 0.000 0.968 251 R CB -0.282 30.038 30.300 0.033 0.000 0.861 251 R HN 0.661 nan 8.270 nan 0.000 0.440 252 E N 0.456 120.605 120.200 -0.085 0.000 2.204 252 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 252 E C 1.109 177.595 176.600 -0.190 0.000 0.990 252 E CA 0.996 57.331 56.400 -0.108 0.000 0.821 252 E CB 0.275 29.925 29.700 -0.083 0.000 0.750 252 E HN 0.083 nan 8.360 nan 0.000 0.477 253 K N 0.276 120.478 120.400 -0.330 0.000 2.458 253 K HA 0.022 4.342 4.320 -0.000 0.000 0.194 253 K C -0.039 176.123 176.600 -0.730 0.000 1.024 253 K CA 0.206 56.133 56.287 -0.600 0.000 1.108 253 K CB 0.648 32.561 32.500 -0.977 0.000 0.846 253 K HN -0.034 nan 8.250 nan 0.000 0.518 254 K N -0.217 119.949 120.400 -0.390 0.000 3.391 254 K HA -0.148 4.172 4.320 -0.000 0.000 0.307 254 K C -0.203 176.363 176.600 -0.056 0.000 1.304 254 K CA 0.814 56.988 56.287 -0.188 0.000 0.904 254 K CB -2.459 29.965 32.500 -0.126 0.000 1.293 254 K HN 0.053 nan 8.250 nan 0.000 0.470 255 F N 0.839 120.839 119.950 0.084 0.000 2.370 255 F HA 0.451 4.978 4.527 -0.000 0.000 0.319 255 F C 1.413 177.269 175.800 0.094 0.000 1.129 255 F CA -1.433 56.630 58.000 0.104 0.000 1.109 255 F CB 0.467 39.547 39.000 0.132 0.000 1.262 255 F HN -0.179 nan 8.300 nan 0.000 0.534 256 I N 3.047 123.797 120.570 0.300 0.000 2.555 256 I HA 0.266 4.436 4.170 -0.000 0.000 0.275 256 I C -2.612 173.596 176.117 0.151 0.000 1.082 256 I CA -2.639 58.766 61.300 0.175 0.000 1.167 256 I CB 0.427 38.489 38.000 0.103 0.000 1.312 256 I HN 0.147 nan 8.210 nan 0.000 0.493 257 P HA 0.101 nan 4.420 nan 0.000 0.266 257 P C -0.186 177.204 177.300 0.150 0.000 1.195 257 P CA -0.048 63.174 63.100 0.204 0.000 0.768 257 P CB 0.558 32.408 31.700 0.250 0.000 0.838 258 R N 2.552 123.142 120.500 0.149 0.000 2.310 258 R HA 0.155 4.495 4.340 -0.000 0.000 0.316 258 R C 0.111 176.537 176.300 0.210 0.000 1.004 258 R CA -0.651 55.535 56.100 0.144 0.000 0.900 258 R CB 0.315 30.678 30.300 0.106 0.000 1.152 258 R HN 0.615 nan 8.270 nan 0.000 0.513 259 E N 2.043 122.355 120.200 0.186 0.000 2.558 259 E HA -0.013 4.337 4.350 -0.000 0.000 0.255 259 E C -0.918 175.851 176.600 0.282 0.000 0.968 259 E CA 0.445 56.960 56.400 0.192 0.000 0.939 259 E CB 0.248 30.018 29.700 0.117 0.000 0.921 259 E HN 0.365 nan 8.360 nan 0.000 0.477 260 F N 3.288 123.307 119.950 0.115 0.000 3.152 260 F HA 0.248 4.775 4.527 -0.000 0.000 0.367 260 F C -1.387 174.450 175.800 0.063 0.000 1.272 260 F CA -0.753 57.313 58.000 0.111 0.000 1.172 260 F CB 1.309 40.432 39.000 0.206 0.000 1.552 260 F HN 0.408 nan 8.300 nan 0.000 0.616 261 N N 5.366 123.880 118.700 -0.311 0.000 2.589 261 N HA 0.077 4.817 4.740 -0.000 0.000 0.232 261 N C -1.088 174.190 175.510 -0.387 0.000 1.015 261 N CA -0.315 52.608 53.050 -0.212 0.000 0.931 261 N CB 0.924 39.339 38.487 -0.120 0.000 1.150 261 N HN 0.603 nan 8.380 nan 0.000 0.512 262 Y N 2.648 122.676 120.300 -0.452 0.000 2.632 262 Y HA 0.024 4.574 4.550 -0.000 0.000 0.329 262 Y C 0.256 175.980 175.900 -0.293 0.000 1.174 262 Y CA 0.180 57.989 58.100 -0.485 0.000 1.469 262 Y CB 0.275 38.176 38.460 -0.931 0.000 1.242 262 Y HN 0.394 nan 8.280 nan 0.000 0.540 263 S N 3.824 119.058 115.700 -0.778 0.000 2.541 263 S HA 0.312 4.782 4.470 -0.000 0.000 0.271 263 S C 0.181 174.382 174.600 -0.665 0.000 1.133 263 S CA -1.046 56.831 58.200 -0.538 0.000 0.876 263 S CB 1.758 64.786 63.200 -0.287 0.000 1.105 263 S HN 0.639 nan 8.310 nan 0.000 0.470 264 E N 1.759 121.741 120.200 -0.363 0.000 2.070 264 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 264 E C 1.658 178.143 176.600 -0.191 0.000 1.004 264 E CA 1.816 58.087 56.400 -0.214 0.000 0.805 264 E CB -0.339 29.325 29.700 -0.060 0.000 0.744 264 E HN 0.914 nan 8.360 nan 0.000 0.451 265 E N 0.404 120.502 120.200 -0.170 0.000 2.058 265 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 265 E C 2.285 178.784 176.600 -0.168 0.000 0.997 265 E CA 1.130 57.446 56.400 -0.140 0.000 0.801 265 E CB -0.151 29.478 29.700 -0.119 0.000 0.746 265 E HN 0.135 nan 8.360 nan 0.000 0.450 266 L N 0.638 121.722 121.223 -0.232 0.000 1.989 266 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 266 L C 2.210 178.948 176.870 -0.220 0.000 1.071 266 L CA 1.570 56.261 54.840 -0.249 0.000 0.749 266 L CB -0.424 41.428 42.059 -0.345 0.000 0.890 266 L HN 0.173 nan 8.230 nan 0.000 0.431 267 I N 0.345 120.781 120.570 -0.224 0.000 2.179 267 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 267 I C 2.142 178.219 176.117 -0.067 0.000 1.088 267 I CA 1.423 62.669 61.300 -0.091 0.000 1.357 267 I CB -0.893 37.075 38.000 -0.053 0.000 1.051 267 I HN 0.324 nan 8.210 nan 0.000 0.409 268 D N 0.074 120.426 120.400 -0.080 0.000 2.104 268 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 268 D C 2.185 178.447 176.300 -0.063 0.000 0.994 268 D CA 1.095 55.065 54.000 -0.050 0.000 0.830 268 D CB -0.276 40.494 40.800 -0.051 0.000 0.959 268 D HN 0.359 nan 8.370 nan 0.000 0.452 269 Q N -0.098 119.645 119.800 -0.095 0.000 2.172 269 Q HA 0.022 4.362 4.340 -0.000 0.000 0.200 269 Q C 2.616 178.543 176.000 -0.120 0.000 0.964 269 Q CA 0.278 56.024 55.803 -0.094 0.000 0.855 269 Q CB -0.154 28.525 28.738 -0.099 0.000 0.918 269 Q HN 0.381 nan 8.270 nan 0.000 0.444 270 L N 0.475 121.581 121.223 -0.194 0.000 2.093 270 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 270 L C 2.339 179.062 176.870 -0.245 0.000 1.085 270 L CA 1.195 55.832 54.840 -0.338 0.000 0.755 270 L CB -0.208 41.436 42.059 -0.693 0.000 0.904 270 L HN 0.143 nan 8.230 nan 0.000 0.435 271 K N 0.006 120.343 120.400 -0.105 0.000 2.057 271 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 271 K C 2.103 178.726 176.600 0.039 0.000 1.050 271 K CA 1.222 57.537 56.287 0.046 0.000 0.935 271 K CB -0.047 32.498 32.500 0.075 0.000 0.715 271 K HN 0.233 nan 8.250 nan 0.000 0.439 272 K N 0.936 121.336 120.400 -0.000 0.000 2.148 272 K HA -0.175 4.145 4.320 -0.000 0.000 0.204 272 K C 2.138 178.747 176.600 0.015 0.000 1.050 272 K CA 1.098 57.388 56.287 0.005 0.000 0.942 272 K CB 0.023 32.514 32.500 -0.014 0.000 0.724 272 K HN 0.243 nan 8.250 nan 0.000 0.446 273 E N 0.635 120.833 120.200 -0.004 0.000 2.038 273 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 273 E C 2.137 178.771 176.600 0.057 0.000 1.000 273 E CA 1.305 57.704 56.400 -0.001 0.000 0.803 273 E CB -0.046 29.629 29.700 -0.041 0.000 0.750 273 E HN 0.306 nan 8.360 nan 0.000 0.448 274 H N 0.887 119.952 119.070 -0.008 0.000 2.321 274 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 274 H C 1.624 176.963 175.328 0.017 0.000 1.087 274 H CA 1.919 57.979 56.048 0.020 0.000 1.319 274 H CB -0.208 29.591 29.762 0.062 0.000 1.379 274 H HN 0.242 nan 8.280 nan 0.000 0.501 275 D N -0.429 120.082 120.400 0.185 0.000 2.104 275 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 275 D C 2.417 178.768 176.300 0.084 0.000 0.994 275 D CA 1.453 55.510 54.000 0.095 0.000 0.830 275 D CB -0.277 40.549 40.800 0.043 0.000 0.959 275 D HN 0.253 nan 8.370 nan 0.000 0.452 276 S N 0.161 115.899 115.700 0.063 0.000 2.387 276 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 276 S C 2.067 176.690 174.600 0.038 0.000 1.026 276 S CA 0.915 59.138 58.200 0.038 0.000 0.972 276 S CB -0.155 63.056 63.200 0.018 0.000 0.814 276 S HN 0.355 nan 8.310 nan 0.000 0.477 277 A N 1.658 124.502 122.820 0.040 0.000 1.902 277 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 277 A C 2.339 179.946 177.584 0.040 0.000 1.181 277 A CA 1.684 53.729 52.037 0.014 0.000 0.623 277 A CB -1.040 17.940 19.000 -0.034 0.000 0.818 277 A HN 0.505 nan 8.150 nan 0.000 0.443 278 A N -0.715 122.163 122.820 0.097 0.000 1.902 278 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 278 A C 2.446 180.076 177.584 0.076 0.000 1.181 278 A CA 2.039 54.140 52.037 0.107 0.000 0.623 278 A CB -0.803 18.293 19.000 0.160 0.000 0.818 278 A HN 0.441 nan 8.150 nan 0.000 0.443 279 S N -0.654 115.084 115.700 0.064 0.000 2.383 279 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 279 S C 1.857 176.488 174.600 0.051 0.000 1.026 279 S CA 1.303 59.533 58.200 0.050 0.000 0.981 279 S CB -0.362 62.861 63.200 0.039 0.000 0.818 279 S HN 0.488 nan 8.310 nan 0.000 0.472 280 L N 2.264 123.515 121.223 0.046 0.000 2.027 280 L HA -0.026 4.314 4.340 -0.000 0.000 0.206 280 L C 2.371 179.286 176.870 0.075 0.000 1.074 280 L CA 1.842 56.710 54.840 0.046 0.000 0.745 280 L CB -0.673 41.401 42.059 0.025 0.000 0.898 280 L HN 0.168 nan 8.230 nan 0.000 0.433 281 E N -0.316 119.927 120.200 0.072 0.000 2.058 281 E HA -0.328 4.022 4.350 -0.000 0.000 0.194 281 E C 2.087 178.811 176.600 0.207 0.000 0.997 281 E CA 1.922 58.400 56.400 0.129 0.000 0.801 281 E CB -0.261 29.477 29.700 0.063 0.000 0.746 281 E HN 0.752 nan 8.360 nan 0.000 0.450 282 Q N 0.226 120.102 119.800 0.127 0.000 2.030 282 Q HA -0.176 4.163 4.340 -0.000 0.000 0.204 282 Q C 2.319 178.364 176.000 0.076 0.000 0.986 282 Q CA 2.339 58.200 55.803 0.096 0.000 0.843 282 Q CB -0.302 28.475 28.738 0.065 0.000 0.904 282 Q HN 0.200 nan 8.270 nan 0.000 0.420 283 S N -0.116 115.626 115.700 0.070 0.000 2.348 283 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 283 S C 1.996 176.628 174.600 0.055 0.000 1.033 283 S CA 1.283 59.513 58.200 0.051 0.000 1.010 283 S CB -0.337 62.890 63.200 0.046 0.000 0.891 283 S HN 0.486 nan 8.310 nan 0.000 0.442 284 L N 0.887 122.176 121.223 0.109 0.000 2.141 284 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 284 L C 2.917 179.784 176.870 -0.006 0.000 1.094 284 L CA 1.218 56.138 54.840 0.133 0.000 0.763 284 L CB -0.434 41.788 42.059 0.271 0.000 0.908 284 L HN 0.341 nan 8.230 nan 0.000 0.437 285 R N -0.091 120.380 120.500 -0.048 0.000 2.073 285 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 285 R C 2.237 178.414 176.300 -0.206 0.000 1.134 285 R CA 1.584 57.464 56.100 -0.366 0.000 0.952 285 R CB -0.179 30.042 30.300 -0.132 0.000 0.850 285 R HN 0.135 nan 8.270 nan 0.000 0.433 286 V N 1.287 121.152 119.914 -0.081 0.000 2.295 286 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 286 V C 2.371 178.432 176.094 -0.055 0.000 1.049 286 V CA 1.926 64.193 62.300 -0.055 0.000 1.024 286 V CB -0.571 31.239 31.823 -0.021 0.000 0.648 286 V HN 0.457 nan 8.190 nan 0.000 0.447 287 Q N -0.814 118.963 119.800 -0.039 0.000 2.096 287 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 287 Q C 2.271 178.247 176.000 -0.041 0.000 0.982 287 Q CA 1.919 57.707 55.803 -0.025 0.000 0.850 287 Q CB -0.328 28.411 28.738 0.001 0.000 0.901 287 Q HN 0.537 nan 8.270 nan 0.000 0.422 288 L N -0.038 121.133 121.223 -0.087 0.000 2.072 288 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 288 L C 2.105 178.921 176.870 -0.090 0.000 1.079 288 L CA 1.300 56.084 54.840 -0.092 0.000 0.752 288 L CB -0.468 41.476 42.059 -0.192 0.000 0.906 288 L HN -0.038 nan 8.230 nan 0.000 0.436 289 V N 0.474 120.317 119.914 -0.117 0.000 2.287 289 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 289 V C 2.828 178.891 176.094 -0.052 0.000 1.053 289 V CA 2.303 64.551 62.300 -0.086 0.000 1.027 289 V CB -0.835 30.936 31.823 -0.086 0.000 0.646 289 V HN 0.564 nan 8.190 nan 0.000 0.447 290 R N -0.282 120.193 120.500 -0.042 0.000 2.073 290 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 290 R C 2.325 178.618 176.300 -0.013 0.000 1.134 290 R CA 2.030 58.115 56.100 -0.024 0.000 0.952 290 R CB -0.385 29.904 30.300 -0.019 0.000 0.850 290 R HN 0.448 nan 8.270 nan 0.000 0.433 291 L N 0.816 122.032 121.223 -0.012 0.000 2.056 291 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 291 L C 2.320 179.195 176.870 0.007 0.000 1.078 291 L CA 2.143 56.984 54.840 0.001 0.000 0.749 291 L CB -0.662 41.400 42.059 0.005 0.000 0.901 291 L HN 0.255 nan 8.230 nan 0.000 0.433 292 A N -0.554 122.263 122.820 -0.005 0.000 1.902 292 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 292 A C 2.340 179.947 177.584 0.038 0.000 1.181 292 A CA 1.982 54.020 52.037 0.002 0.000 0.623 292 A CB -0.517 18.462 19.000 -0.035 0.000 0.818 292 A HN 0.521 nan 8.150 nan 0.000 0.443 293 K N -0.673 119.736 120.400 0.015 0.000 2.057 293 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 293 K C 2.315 178.963 176.600 0.080 0.000 1.049 293 K CA 1.865 58.173 56.287 0.035 0.000 0.931 293 K CB -0.403 32.093 32.500 -0.007 0.000 0.714 293 K HN 0.747 nan 8.250 nan 0.000 0.440 294 T N -0.830 113.751 114.554 0.046 0.000 2.857 294 T HA -0.008 4.341 4.350 -0.000 0.000 0.266 294 T C 2.160 176.889 174.700 0.048 0.000 1.048 294 T CA 0.929 63.052 62.100 0.038 0.000 1.139 294 T CB -0.235 68.642 68.868 0.015 0.000 0.874 294 T HN 0.145 nan 8.240 nan 0.000 0.455 295 A N 0.699 123.550 122.820 0.052 0.000 1.902 295 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 295 A C 2.164 179.788 177.584 0.066 0.000 1.181 295 A CA 1.587 53.650 52.037 0.045 0.000 0.623 295 A CB -1.340 17.679 19.000 0.032 0.000 0.818 295 A HN 0.617 nan 8.150 nan 0.000 0.443 296 Y N 0.825 121.125 120.300 0.001 0.000 2.114 296 Y HA -0.249 4.301 4.550 -0.000 0.000 0.282 296 Y C 2.311 178.251 175.900 0.068 0.000 1.165 296 Y CA 2.175 60.291 58.100 0.025 0.000 1.148 296 Y CB -0.470 37.990 38.460 0.000 0.000 0.972 296 Y HN 0.071 nan 8.280 nan 0.000 0.504 297 V N 0.462 120.397 119.914 0.034 0.000 2.295 297 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 297 V C 2.030 178.097 176.094 -0.046 0.000 1.049 297 V CA 2.263 64.528 62.300 -0.059 0.000 1.024 297 V CB -0.708 31.117 31.823 0.005 0.000 0.648 297 V HN 0.352 nan 8.190 nan 0.000 0.447 298 D N -0.084 120.309 120.400 -0.012 0.000 2.117 298 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 298 D C 2.120 178.438 176.300 0.030 0.000 0.987 298 D CA 1.130 55.134 54.000 0.007 0.000 0.829 298 D CB -0.302 40.500 40.800 0.003 0.000 0.961 298 D HN 0.282 nan 8.370 nan 0.000 0.460 299 V N 0.482 120.393 119.914 -0.004 0.000 2.358 299 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 299 V C 2.091 178.211 176.094 0.044 0.000 1.047 299 V CA 1.146 63.436 62.300 -0.017 0.000 1.035 299 V CB -0.536 31.238 31.823 -0.082 0.000 0.658 299 V HN 0.118 nan 8.190 nan 0.000 0.452 300 F N 0.495 120.357 119.950 -0.147 0.000 2.102 300 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 300 F C 2.135 178.103 175.800 0.280 0.000 1.105 300 F CA 1.777 59.800 58.000 0.039 0.000 1.239 300 F CB -0.146 38.667 39.000 -0.310 0.000 0.991 300 F HN 0.039 nan 8.300 nan 0.000 0.474 301 I N 0.357 121.145 120.570 0.362 0.000 2.163 301 I HA -0.382 3.788 4.170 -0.000 0.000 0.243 301 I C 2.010 178.419 176.117 0.486 0.000 1.085 301 I CA 1.462 63.029 61.300 0.444 0.000 1.347 301 I CB -0.692 37.457 38.000 0.248 0.000 1.044 301 I HN 0.172 nan 8.210 nan 0.000 0.408 302 N N 0.052 118.907 118.700 0.258 0.000 2.104 302 N HA -0.246 4.494 4.740 -0.000 0.000 0.190 302 N C 1.422 177.069 175.510 0.228 0.000 1.024 302 N CA 1.142 54.294 53.050 0.170 0.000 0.853 302 N CB -0.560 37.970 38.487 0.072 0.000 1.008 302 N HN 0.437 nan 8.380 nan 0.000 0.424 303 W N 1.147 122.422 121.300 -0.042 0.000 2.335 303 W HA -0.076 4.584 4.660 0.000 0.000 0.311 303 W C 1.716 178.066 176.519 -0.281 0.000 1.213 303 W CA 0.873 58.090 57.345 -0.214 0.000 1.274 303 W CB -0.998 28.249 29.460 -0.356 0.000 1.148 303 W HN -0.005 nan 8.180 nan 0.000 0.498 304 F N -0.745 119.185 119.950 -0.033 0.000 2.293 304 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 304 F C 2.337 178.086 175.800 -0.085 0.000 1.086 304 F CA 1.909 59.791 58.000 -0.196 0.000 1.375 304 F CB -0.917 37.976 39.000 -0.178 0.000 1.045 304 F HN -0.107 nan 8.300 nan 0.000 0.516 305 H N -0.621 118.580 119.070 0.219 0.000 2.357 305 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 305 H C 2.391 177.833 175.328 0.191 0.000 1.082 305 H CA 1.505 57.689 56.048 0.227 0.000 1.342 305 H CB -0.256 29.397 29.762 -0.182 0.000 1.389 305 H HN 0.026 nan 8.280 nan 0.000 0.511 306 I N 0.993 121.635 120.570 0.120 0.000 2.226 306 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 306 I C 1.927 177.969 176.117 -0.124 0.000 1.100 306 I CA 1.429 62.721 61.300 -0.014 0.000 1.374 306 I CB -0.752 37.230 38.000 -0.030 0.000 1.057 306 I HN 0.289 nan 8.210 nan 0.000 0.413 307 K N 0.792 121.020 120.400 -0.286 0.000 2.097 307 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 307 K C 2.234 178.739 176.600 -0.159 0.000 1.049 307 K CA 1.521 57.547 56.287 -0.434 0.000 0.933 307 K CB -0.214 31.788 32.500 -0.830 0.000 0.717 307 K HN 0.294 nan 8.250 nan 0.000 0.442 308 A N 1.577 124.444 122.820 0.078 0.000 1.883 308 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 308 A C 2.159 179.939 177.584 0.327 0.000 1.186 308 A CA 1.354 53.616 52.037 0.376 0.000 0.624 308 A CB -0.723 18.656 19.000 0.632 0.000 0.822 308 A HN 0.166 nan 8.150 nan 0.000 0.444 309 L N -1.247 120.043 121.223 0.111 0.000 2.042 309 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 309 L C 2.841 179.688 176.870 -0.039 0.000 1.076 309 L CA 1.874 56.581 54.840 -0.220 0.000 0.749 309 L CB -0.406 41.459 42.059 -0.323 0.000 0.893 309 L HN 0.461 nan 8.230 nan 0.000 0.432 310 R N -0.320 120.131 120.500 -0.081 0.000 2.081 310 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 310 R C 2.211 178.500 176.300 -0.019 0.000 1.131 310 R CA 1.491 57.517 56.100 -0.124 0.000 0.960 310 R CB -0.174 29.925 30.300 -0.335 0.000 0.856 310 R HN 0.139 nan 8.270 nan 0.000 0.436 311 V N 0.259 120.194 119.914 0.034 0.000 2.343 311 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 311 V C 1.939 178.107 176.094 0.124 0.000 1.051 311 V CA 1.862 64.240 62.300 0.130 0.000 1.036 311 V CB -0.666 31.240 31.823 0.139 0.000 0.654 311 V HN 0.410 nan 8.190 nan 0.000 0.451 312 Y N 0.508 120.876 120.300 0.114 0.000 2.145 312 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 312 Y C 2.390 178.332 175.900 0.071 0.000 1.145 312 Y CA 1.953 60.160 58.100 0.178 0.000 1.148 312 Y CB -0.252 38.459 38.460 0.419 0.000 0.981 312 Y HN 0.036 nan 8.280 nan 0.000 0.507 313 V N 0.318 120.320 119.914 0.147 0.000 2.295 313 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 313 V C 2.259 178.277 176.094 -0.127 0.000 1.049 313 V CA 2.266 64.568 62.300 0.004 0.000 1.024 313 V CB -0.653 31.185 31.823 0.025 0.000 0.648 313 V HN 0.318 nan 8.190 nan 0.000 0.447 314 E N 0.299 120.425 120.200 -0.123 0.000 2.106 314 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 314 E C 2.368 178.706 176.600 -0.436 0.000 0.984 314 E CA 1.545 57.820 56.400 -0.208 0.000 0.806 314 E CB -0.272 29.369 29.700 -0.099 0.000 0.750 314 E HN 0.557 nan 8.360 nan 0.000 0.458 315 S N -0.824 114.546 115.700 -0.549 0.000 2.368 315 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 315 S C 2.014 176.185 174.600 -0.716 0.000 1.029 315 S CA 0.988 58.603 58.200 -0.975 0.000 0.988 315 S CB -0.200 62.122 63.200 -1.462 0.000 0.838 315 S HN 0.122 nan 8.310 nan 0.000 0.462 316 V N 2.318 121.990 119.914 -0.405 0.000 2.287 316 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 316 V C 2.206 178.219 176.094 -0.134 0.000 1.053 316 V CA 1.570 63.804 62.300 -0.111 0.000 1.027 316 V CB -0.737 30.983 31.823 -0.171 0.000 0.646 316 V HN 0.414 nan 8.190 nan 0.000 0.447 317 L N -0.607 120.497 121.223 -0.198 0.000 2.046 317 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 317 L C 2.738 179.482 176.870 -0.210 0.000 1.077 317 L CA 1.792 56.532 54.840 -0.168 0.000 0.747 317 L CB -0.464 41.499 42.059 -0.159 0.000 0.896 317 L HN 0.264 nan 8.230 nan 0.000 0.432 318 R N -1.918 118.352 120.500 -0.384 0.000 2.189 318 R HA -0.007 4.333 4.340 -0.000 0.000 0.203 318 R C 1.291 177.421 176.300 -0.284 0.000 1.012 318 R CA 0.657 56.485 56.100 -0.452 0.000 1.015 318 R CB 0.204 30.067 30.300 -0.728 0.000 0.938 318 R HN 0.307 nan 8.270 nan 0.000 0.472 319 Y N -0.631 119.622 120.300 -0.079 0.000 2.426 319 Y HA 0.379 4.929 4.550 0.000 0.000 0.249 319 Y C 1.103 177.047 175.900 0.074 0.000 1.103 319 Y CA -0.146 57.959 58.100 0.008 0.000 1.256 319 Y CB 0.533 39.026 38.460 0.055 0.000 1.208 319 Y HN 0.164 nan 8.280 nan 0.000 0.519 320 G N 0.813 109.713 108.800 0.167 0.000 2.728 320 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.294 320 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.294 320 G C -1.103 173.855 174.900 0.097 0.000 1.342 320 G CA -0.694 44.465 45.100 0.098 0.000 0.866 320 G HN 0.133 nan 8.290 nan 0.000 0.534 321 L N 1.481 122.705 121.223 0.003 0.000 2.330 321 L HA 0.608 4.948 4.340 -0.000 0.000 0.271 321 L C -1.085 175.700 176.870 -0.141 0.000 1.013 321 L CA -1.779 53.009 54.840 -0.086 0.000 0.816 321 L CB 1.665 43.686 42.059 -0.063 0.000 1.287 321 L HN 0.716 nan 8.230 nan 0.000 0.435 322 P HA 0.209 nan 4.420 nan 0.000 0.274 322 P C -2.602 174.305 177.300 -0.656 0.000 1.237 322 P CA -1.364 61.463 63.100 -0.455 0.000 0.793 322 P CB 0.057 31.369 31.700 -0.646 0.000 0.977 323 P HA 0.096 nan 4.420 nan 0.000 0.226 323 P C -0.590 176.040 177.300 -1.117 0.000 1.783 323 P CA 0.030 62.493 63.100 -1.061 0.000 0.980 323 P CB -0.959 30.478 31.700 -0.438 0.000 1.967 324 H N 1.755 120.285 119.070 -0.900 0.000 2.914 324 H HA 0.271 4.827 4.556 -0.000 0.000 0.264 324 H C -0.285 174.842 175.328 -0.334 0.000 1.433 324 H CA -0.670 55.086 56.048 -0.487 0.000 1.342 324 H CB -0.198 29.429 29.762 -0.226 0.000 1.582 324 H HN 0.153 nan 8.280 nan 0.000 0.525 325 F N 0.885 120.901 119.950 0.110 0.000 2.508 325 F HA 0.210 4.737 4.527 -0.000 0.000 0.325 325 F C 0.432 176.237 175.800 0.007 0.000 1.090 325 F CA -1.570 56.455 58.000 0.043 0.000 0.945 325 F CB 1.126 40.187 39.000 0.101 0.000 1.156 325 F HN 0.383 nan 8.300 nan 0.000 0.463 326 N N 2.979 121.766 118.700 0.145 0.000 2.469 326 N HA 0.512 5.252 4.740 -0.000 0.000 0.253 326 N C -1.374 174.135 175.510 -0.002 0.000 0.970 326 N CA -0.166 52.899 53.050 0.025 0.000 0.940 326 N CB 0.369 38.826 38.487 -0.050 0.000 1.128 326 N HN 0.538 nan 8.380 nan 0.000 0.503 327 I N 2.579 123.168 120.570 0.032 0.000 2.465 327 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 327 I C -0.155 175.972 176.117 0.016 0.000 1.014 327 I CA -0.717 60.617 61.300 0.057 0.000 1.093 327 I CB 1.768 39.892 38.000 0.207 0.000 1.267 327 I HN 0.199 nan 8.210 nan 0.000 0.431 328 K N 5.919 126.278 120.400 -0.068 0.000 2.469 328 K HA 0.648 4.968 4.320 -0.000 0.000 0.254 328 K C -1.374 175.170 176.600 -0.094 0.000 0.939 328 K CA -0.826 55.383 56.287 -0.130 0.000 0.812 328 K CB 3.500 35.751 32.500 -0.414 0.000 1.301 328 K HN 0.482 nan 8.250 nan 0.000 0.433 329 I N 2.609 123.148 120.570 -0.052 0.000 2.433 329 I HA 0.441 4.611 4.170 -0.000 0.000 0.292 329 I C -1.365 174.745 176.117 -0.010 0.000 1.001 329 I CA -0.782 60.492 61.300 -0.044 0.000 1.119 329 I CB 0.914 38.905 38.000 -0.014 0.000 1.289 329 I HN 0.513 nan 8.210 nan 0.000 0.438 330 I N 7.670 128.279 120.570 0.066 0.000 2.406 330 I HA 0.521 4.691 4.170 -0.000 0.000 0.290 330 I C -0.046 176.112 176.117 0.067 0.000 0.999 330 I CA -0.646 60.691 61.300 0.062 0.000 1.124 330 I CB 1.896 39.962 38.000 0.111 0.000 1.289 330 I HN 0.638 nan 8.210 nan 0.000 0.441 331 A N 6.843 129.659 122.820 -0.006 0.000 2.269 331 A HA 0.622 4.942 4.320 -0.000 0.000 0.302 331 A C -0.340 177.143 177.584 -0.168 0.000 1.266 331 A CA -0.388 51.483 52.037 -0.277 0.000 0.894 331 A CB 0.430 19.399 19.000 -0.053 0.000 1.147 331 A HN 0.475 nan 8.150 nan 0.000 0.537 332 V N 5.546 125.304 119.914 -0.260 0.000 2.439 332 V HA 0.292 4.412 4.120 -0.000 0.000 0.282 332 V C -2.060 173.964 176.094 -0.117 0.000 1.039 332 V CA -1.419 60.812 62.300 -0.115 0.000 0.913 332 V CB 1.223 32.998 31.823 -0.079 0.000 0.983 332 V HN 0.791 nan 8.190 nan 0.000 0.460 333 P HA 0.240 nan 4.420 nan 0.000 0.269 333 P C -2.620 174.653 177.300 -0.046 0.000 1.209 333 P CA -1.211 61.858 63.100 -0.052 0.000 0.776 333 P CB -0.143 31.540 31.700 -0.029 0.000 0.876 334 P HA -0.054 nan 4.420 nan 0.000 0.266 334 P C 0.172 177.467 177.300 -0.008 0.000 1.193 334 P CA 0.499 63.582 63.100 -0.028 0.000 0.770 334 P CB 0.114 31.792 31.700 -0.036 0.000 0.836 335 K N 0.228 120.635 120.400 0.012 0.000 3.472 335 K HA -0.206 4.114 4.320 -0.000 0.000 0.315 335 K C 0.031 176.639 176.600 0.013 0.000 1.320 335 K CA 0.948 57.246 56.287 0.018 0.000 0.962 335 K CB -2.108 30.401 32.500 0.015 0.000 1.251 335 K HN 0.601 nan 8.250 nan 0.000 0.443 336 N N 0.296 119.000 118.700 0.007 0.000 2.197 336 N HA 0.039 4.779 4.740 -0.000 0.000 0.228 336 N C 1.209 176.729 175.510 0.016 0.000 1.212 336 N CA -0.038 53.016 53.050 0.008 0.000 0.883 336 N CB 0.383 38.868 38.487 -0.002 0.000 1.107 336 N HN 0.043 nan 8.380 nan 0.000 0.519 337 L N 0.856 122.093 121.223 0.022 0.000 2.005 337 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 337 L C 2.334 179.228 176.870 0.040 0.000 1.072 337 L CA 1.795 56.654 54.840 0.033 0.000 0.744 337 L CB -0.903 41.179 42.059 0.039 0.000 0.895 337 L HN -0.051 nan 8.230 nan 0.000 0.433 338 S N -0.683 115.039 115.700 0.037 0.000 2.365 338 S HA -0.316 4.154 4.470 -0.000 0.000 0.225 338 S C 2.196 176.820 174.600 0.040 0.000 1.039 338 S CA 1.989 60.211 58.200 0.037 0.000 1.033 338 S CB -0.359 62.861 63.200 0.032 0.000 0.887 338 S HN 0.528 nan 8.310 nan 0.000 0.447 339 K N -0.075 120.346 120.400 0.034 0.000 2.057 339 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 339 K C 2.501 179.129 176.600 0.046 0.000 1.049 339 K CA 1.546 57.853 56.287 0.034 0.000 0.931 339 K CB -0.753 31.759 32.500 0.020 0.000 0.714 339 K HN 0.488 nan 8.250 nan 0.000 0.440 340 C N 1.318 120.646 119.300 0.047 0.000 2.413 340 C HA -0.077 4.383 4.460 -0.000 0.000 0.276 340 C C 2.320 177.379 174.990 0.116 0.000 1.236 340 C CA 1.181 60.240 59.018 0.068 0.000 1.735 340 C CB -0.662 27.117 27.740 0.064 0.000 2.031 340 C HN 0.501 nan 8.230 nan 0.000 0.474 341 K N 0.790 121.252 120.400 0.103 0.000 2.032 341 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 341 K C 2.295 178.973 176.600 0.130 0.000 1.048 341 K CA 2.025 58.382 56.287 0.116 0.000 0.927 341 K CB -0.443 32.097 32.500 0.066 0.000 0.712 341 K HN 0.711 nan 8.250 nan 0.000 0.441 342 S N 0.998 116.756 115.700 0.097 0.000 2.383 342 S HA -0.149 4.321 4.470 -0.000 0.000 0.227 342 S C 1.842 176.513 174.600 0.119 0.000 1.026 342 S CA 1.065 59.321 58.200 0.094 0.000 0.981 342 S CB -0.150 63.089 63.200 0.065 0.000 0.818 342 S HN 0.267 nan 8.310 nan 0.000 0.472 343 E N 0.978 121.252 120.200 0.124 0.000 2.110 343 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 343 E C 2.120 178.857 176.600 0.229 0.000 0.988 343 E CA 1.290 57.781 56.400 0.151 0.000 0.804 343 E CB -0.334 29.435 29.700 0.114 0.000 0.745 343 E HN 0.544 nan 8.360 nan 0.000 0.458 344 L N 0.585 121.984 121.223 0.294 0.000 2.046 344 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 344 L C 2.448 179.571 176.870 0.423 0.000 1.077 344 L CA 0.943 56.031 54.840 0.412 0.000 0.747 344 L CB -0.317 42.055 42.059 0.522 0.000 0.896 344 L HN 0.143 nan 8.230 nan 0.000 0.432 345 I N -0.210 120.608 120.570 0.412 0.000 2.179 345 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 345 I C 2.107 178.361 176.117 0.229 0.000 1.088 345 I CA 1.217 62.749 61.300 0.387 0.000 1.357 345 I CB -0.401 37.712 38.000 0.187 0.000 1.051 345 I HN 0.270 nan 8.210 nan 0.000 0.409 346 D N 1.005 121.482 120.400 0.127 0.000 2.149 346 D HA -0.175 4.465 4.640 -0.000 0.000 0.198 346 D C 2.188 178.459 176.300 -0.048 0.000 0.990 346 D CA 1.681 55.713 54.000 0.054 0.000 0.839 346 D CB -0.154 40.672 40.800 0.043 0.000 0.948 346 D HN 0.402 nan 8.370 nan 0.000 0.460 347 A N -0.660 122.020 122.820 -0.232 0.000 1.935 347 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 347 A C 1.338 178.475 177.584 -0.745 0.000 1.178 347 A CA 0.737 52.344 52.037 -0.718 0.000 0.640 347 A CB -0.177 17.966 19.000 -1.429 0.000 0.825 347 A HN 0.179 nan 8.150 nan 0.000 0.447 348 F N -1.455 118.396 119.950 -0.164 0.000 2.798 348 F HA 0.277 4.804 4.527 -0.000 0.000 0.328 348 F C 2.132 177.719 175.800 -0.356 0.000 1.098 348 F CA -0.327 57.375 58.000 -0.496 0.000 1.172 348 F CB -0.326 38.036 39.000 -1.064 0.000 1.072 348 F HN 0.188 nan 8.300 nan 0.000 0.555 349 G N 1.091 110.047 108.800 0.260 0.000 2.479 349 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 349 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 349 G C 1.610 176.626 174.900 0.193 0.000 1.115 349 G CA 1.120 46.422 45.100 0.337 0.000 0.757 349 G HN 0.472 nan 8.290 nan 0.000 0.560 350 F N 0.488 120.536 119.950 0.163 0.000 2.250 350 F HA 0.057 4.584 4.527 0.000 0.000 0.301 350 F C 2.028 177.917 175.800 0.147 0.000 1.077 350 F CA 0.534 58.608 58.000 0.125 0.000 1.348 350 F CB -0.519 38.515 39.000 0.057 0.000 1.040 350 F HN 0.067 nan 8.300 nan 0.000 0.509 351 L N 0.936 121.811 121.223 -0.581 0.000 2.265 351 L HA -0.074 4.266 4.340 -0.000 0.000 0.215 351 L C 2.634 179.510 176.870 0.009 0.000 1.117 351 L CA 1.139 55.797 54.840 -0.303 0.000 0.782 351 L CB -1.147 40.713 42.059 -0.332 0.000 0.914 351 L HN 0.486 nan 8.230 nan 0.000 0.441 352 G N -0.784 108.049 108.800 0.055 0.000 2.880 352 G HA2 0.348 4.308 3.960 -0.000 0.000 0.209 352 G HA3 0.348 4.308 3.960 -0.000 0.000 0.209 352 G C 0.742 175.704 174.900 0.104 0.000 1.157 352 G CA 0.452 45.574 45.100 0.036 0.000 0.779 352 G HN 0.499 nan 8.290 nan 0.000 0.539 353 G N 0.028 108.958 108.800 0.217 0.000 2.785 353 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 353 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 353 G C 0.387 175.495 174.900 0.347 0.000 1.155 353 G CA -0.163 45.121 45.100 0.308 0.000 0.760 353 G HN 0.107 nan 8.290 nan 0.000 0.624 354 N N 0.423 119.272 118.700 0.248 0.000 2.348 354 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 354 N C 2.456 178.051 175.510 0.141 0.000 1.019 354 N CA 1.796 54.955 53.050 0.183 0.000 0.880 354 N CB -0.228 38.331 38.487 0.121 0.000 0.965 354 N HN 1.154 nan 8.380 nan 0.000 0.437 355 A N -0.595 122.297 122.820 0.120 0.000 2.206 355 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 355 A C 0.572 177.988 177.584 -0.280 0.000 1.158 355 A CA 0.273 52.236 52.037 -0.123 0.000 0.761 355 A CB -0.395 18.434 19.000 -0.285 0.000 0.801 355 A HN 0.166 nan 8.150 nan 0.000 0.473 356 F N -0.076 119.894 119.950 0.033 0.000 2.963 356 F HA 0.392 4.919 4.527 -0.000 0.000 0.321 356 F C 0.678 176.532 175.800 0.091 0.000 1.234 356 F CA -0.366 57.634 58.000 0.000 0.000 1.296 356 F CB -0.118 38.921 39.000 0.065 0.000 0.981 356 F HN 0.059 nan 8.300 nan 0.000 0.507 383 E N 6.674 126.382 120.200 -0.820 0.000 2.244 383 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 383 E C -2.334 173.386 176.600 -1.465 0.000 0.914 383 E CA -2.166 53.671 56.400 -0.939 0.000 0.794 383 E CB 2.108 31.320 29.700 -0.813 0.000 1.210 383 E HN 0.398 nan 8.360 nan 0.000 0.414 384 P HA 0.019 nan 4.420 nan 0.000 0.242 384 P C -0.329 176.755 177.300 -0.360 0.000 1.197 384 P CA 0.735 63.477 63.100 -0.596 0.000 0.765 384 P CB -0.112 31.541 31.700 -0.078 0.000 0.936 385 F N -4.604 115.133 119.950 -0.356 0.000 2.877 385 F HA 0.449 4.976 4.527 0.000 0.000 0.319 385 F C -1.001 174.605 175.800 -0.324 0.000 1.174 385 F CA -1.895 55.963 58.000 -0.237 0.000 0.903 385 F CB 0.307 39.253 39.000 -0.091 0.000 1.357 385 F HN -0.518 nan 8.300 nan 0.000 0.472 386 V N 2.747 122.680 119.914 0.033 0.000 2.397 386 V HA 0.365 4.485 4.120 -0.000 0.000 0.262 386 V C -0.145 175.850 176.094 -0.166 0.000 1.047 386 V CA 0.294 62.453 62.300 -0.234 0.000 1.003 386 V CB 0.178 31.866 31.823 -0.224 0.000 1.037 386 V HN 0.750 nan 8.190 nan 0.000 0.480 387 M N 6.482 125.765 119.600 -0.528 0.000 2.284 387 M HA 0.551 5.031 4.480 -0.000 0.000 0.281 387 M C -2.308 173.599 176.300 -0.655 0.000 1.083 387 M CA -0.383 54.696 55.300 -0.369 0.000 0.965 387 M CB 2.124 34.590 32.600 -0.223 0.000 1.717 387 M HN 0.489 nan 8.290 nan 0.000 0.479 388 Y N 4.366 124.605 120.300 -0.101 0.000 2.425 388 Y HA 0.636 5.186 4.550 -0.000 0.000 0.344 388 Y C -0.818 175.031 175.900 -0.086 0.000 0.969 388 Y CA -0.831 57.194 58.100 -0.124 0.000 1.052 388 Y CB 1.767 40.114 38.460 -0.188 0.000 1.215 388 Y HN 0.539 nan 8.280 nan 0.000 0.451 389 I N 4.426 125.055 120.570 0.098 0.000 2.359 389 I HA 0.392 4.562 4.170 -0.000 0.000 0.294 389 I C -0.678 175.484 176.117 0.076 0.000 0.987 389 I CA -0.631 60.719 61.300 0.082 0.000 1.225 389 I CB 0.938 38.979 38.000 0.069 0.000 1.366 389 I HN 0.373 nan 8.210 nan 0.000 0.466 390 I N 6.021 126.651 120.570 0.100 0.000 2.410 390 I HA 0.341 4.511 4.170 -0.000 0.000 0.286 390 I C -0.538 175.725 176.117 0.244 0.000 1.009 390 I CA -0.396 60.958 61.300 0.090 0.000 1.111 390 I CB 1.112 39.091 38.000 -0.035 0.000 1.262 390 I HN 0.468 nan 8.210 nan 0.000 0.443 391 N N 7.306 126.161 118.700 0.257 0.000 2.500 391 N HA 0.536 5.276 4.740 -0.000 0.000 0.236 391 N C -0.826 174.907 175.510 0.371 0.000 1.022 391 N CA -0.414 52.810 53.050 0.291 0.000 0.935 391 N CB 0.913 39.541 38.487 0.236 0.000 1.147 391 N HN 0.404 nan 8.380 nan 0.000 0.512 392 L N 0.000 121.474 121.223 0.419 0.000 2.949 392 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 392 L CA 0.000 55.106 54.840 0.444 0.000 0.813 392 L CB 0.000 42.379 42.059 0.534 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502