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 3hfw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKYVAAMVL SAAGDALGYY NGKWEFLQDG EKIHRQLAQL GGLDALDVGR DATA SEQUENCE WRVSDDTVMH LATAEALVEA GKAPKLTQLY YLLAKHYQDC MEDMDGRAPG DATA SEQUENCE GASVHNAMQL KPGKPNGWRI PFNSHEGGCG AAMRAMCIGL RFPHHSQLDT DATA SEQUENCE LIQVSIESGR MTHHHPTGYL GALASALFTA YAVNSRPPLQ WGKGLMELLP DATA SEQUENCE EAKKYIVQSG YFVEENLQHW SYFQTKWENY LKLRGILDGE SAPTFPESFG DATA SEQUENCE VKERDQFYTS LSYSGWGGSS GHDAPMIAYD AVLAAGDSWK ELAHRAFFHG DATA SEQUENCE GDSDSTAAIA GCWWGVMYGF KGVSPSNYEK LEYRNRLEET ARALYSLGSK DATA SEQUENCE EDTVISL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.162 176.300 -0.230 0.000 1.140 1 M CA 0.000 54.912 55.300 -0.646 0.000 0.988 1 M CB 0.000 32.350 32.600 -0.417 0.000 1.302 2 E N 0.853 120.996 120.200 -0.095 0.000 2.118 2 E HA -0.238 4.097 4.350 -0.025 0.000 0.195 2 E C 1.887 178.493 176.600 0.010 0.000 0.992 2 E CA 2.174 58.592 56.400 0.029 0.000 0.804 2 E CB -0.095 29.647 29.700 0.070 0.000 0.741 2 E HN 0.777 nan 8.360 nan 0.000 0.458 3 K N -0.688 119.717 120.400 0.009 0.000 2.103 3 K HA -0.132 4.173 4.320 -0.025 0.000 0.204 3 K C 2.051 178.709 176.600 0.095 0.000 1.052 3 K CA 1.211 57.506 56.287 0.014 0.000 0.945 3 K CB -0.182 32.349 32.500 0.052 0.000 0.722 3 K HN 0.199 nan 8.250 nan 0.000 0.443 4 Y N 0.861 121.139 120.300 -0.038 0.000 2.200 4 Y HA -0.182 4.353 4.550 -0.025 0.000 0.290 4 Y C 2.293 178.188 175.900 -0.009 0.000 1.137 4 Y CA 0.497 58.603 58.100 0.010 0.000 1.163 4 Y CB -0.560 37.947 38.460 0.077 0.000 0.988 4 Y HN -0.226 nan 8.280 nan 0.000 0.518 5 V N -0.320 119.678 119.914 0.139 0.000 2.295 5 V HA -0.345 3.760 4.120 -0.025 0.000 0.246 5 V C 2.517 178.637 176.094 0.044 0.000 1.049 5 V CA 1.840 64.213 62.300 0.122 0.000 1.024 5 V CB -1.404 30.521 31.823 0.169 0.000 0.648 5 V HN 0.436 nan 8.190 nan 0.000 0.447 6 A N -0.132 122.569 122.820 -0.198 0.000 1.933 6 A HA -0.104 4.201 4.320 -0.025 0.000 0.218 6 A C 2.446 179.881 177.584 -0.248 0.000 1.175 6 A CA 2.008 53.651 52.037 -0.657 0.000 0.628 6 A CB -0.793 17.583 19.000 -1.039 0.000 0.814 6 A HN 0.580 nan 8.150 nan 0.000 0.444 7 A N -0.604 122.152 122.820 -0.106 0.000 1.892 7 A HA -0.206 4.099 4.320 -0.025 0.000 0.218 7 A C 2.205 179.816 177.584 0.045 0.000 1.188 7 A CA 2.260 54.288 52.037 -0.015 0.000 0.631 7 A CB -0.484 18.475 19.000 -0.069 0.000 0.822 7 A HN 0.446 nan 8.150 nan 0.000 0.447 8 M N -0.888 118.743 119.600 0.052 0.000 2.193 8 M HA -0.026 4.438 4.480 -0.025 0.000 0.265 8 M C 2.242 178.613 176.300 0.118 0.000 1.071 8 M CA 1.132 56.495 55.300 0.106 0.000 1.140 8 M CB -1.297 31.346 32.600 0.073 0.000 1.369 8 M HN 0.233 nan 8.290 nan 0.000 0.423 9 V N 0.614 120.590 119.914 0.104 0.000 2.323 9 V HA -0.190 3.915 4.120 -0.025 0.000 0.244 9 V C 2.464 178.640 176.094 0.136 0.000 1.041 9 V CA 1.273 63.663 62.300 0.149 0.000 1.025 9 V CB -0.585 31.374 31.823 0.227 0.000 0.656 9 V HN 0.384 nan 8.190 nan 0.000 0.451 10 L N -0.255 121.006 121.223 0.064 0.000 2.240 10 L HA -0.072 4.253 4.340 -0.025 0.000 0.211 10 L C 2.655 179.646 176.870 0.202 0.000 1.106 10 L CA 1.278 56.199 54.840 0.135 0.000 0.793 10 L CB -0.617 41.463 42.059 0.035 0.000 0.927 10 L HN 0.383 nan 8.230 nan 0.000 0.446 11 S N 0.478 116.249 115.700 0.119 0.000 2.359 11 S HA -0.227 4.228 4.470 -0.025 0.000 0.224 11 S C 2.168 176.771 174.600 0.006 0.000 1.035 11 S CA 1.513 59.730 58.200 0.028 0.000 1.018 11 S CB -0.051 63.142 63.200 -0.011 0.000 0.876 11 S HN 0.446 nan 8.310 nan 0.000 0.448 12 A N 1.148 124.015 122.820 0.079 0.000 1.930 12 A HA 0.272 4.577 4.320 -0.025 0.000 0.217 12 A C 2.452 180.087 177.584 0.085 0.000 1.175 12 A CA 1.767 53.857 52.037 0.089 0.000 0.627 12 A CB -1.295 17.792 19.000 0.145 0.000 0.815 12 A HN 0.769 nan 8.150 nan 0.000 0.443 13 A N -0.363 122.537 122.820 0.132 0.000 1.898 13 A HA 0.144 4.449 4.320 -0.025 0.000 0.216 13 A C 2.414 180.010 177.584 0.020 0.000 1.181 13 A CA 1.880 54.021 52.037 0.173 0.000 0.620 13 A CB -1.393 17.799 19.000 0.319 0.000 0.819 13 A HN 0.693 nan 8.150 nan 0.000 0.442 14 G N -0.066 108.635 108.800 -0.164 0.000 2.446 14 G HA2 -0.322 3.623 3.960 -0.025 0.000 0.217 14 G HA3 -0.322 3.623 3.960 -0.025 0.000 0.217 14 G C 1.330 175.857 174.900 -0.622 0.000 1.168 14 G CA 1.487 46.032 45.100 -0.926 0.000 0.771 14 G HN 0.536 nan 8.290 nan 0.000 0.551 15 D N 1.179 121.403 120.400 -0.293 0.000 2.103 15 D HA -0.107 4.518 4.640 -0.025 0.000 0.190 15 D C 2.733 179.042 176.300 0.015 0.000 0.997 15 D CA 1.885 55.793 54.000 -0.152 0.000 0.833 15 D CB -0.624 40.114 40.800 -0.103 0.000 0.961 15 D HN 0.243 nan 8.370 nan 0.000 0.447 16 A N -0.012 122.867 122.820 0.098 0.000 1.908 16 A HA -0.121 4.184 4.320 -0.025 0.000 0.218 16 A C 2.632 180.497 177.584 0.468 0.000 1.181 16 A CA 1.528 53.742 52.037 0.294 0.000 0.627 16 A CB -0.875 18.291 19.000 0.276 0.000 0.818 16 A HN 0.398 nan 8.150 nan 0.000 0.445 17 L N -0.953 120.464 121.223 0.323 0.000 2.056 17 L HA -0.064 4.261 4.340 -0.025 0.000 0.207 17 L C 2.839 180.125 176.870 0.693 0.000 1.078 17 L CA 1.067 56.227 54.840 0.533 0.000 0.749 17 L CB -0.742 41.504 42.059 0.312 0.000 0.901 17 L HN 0.472 nan 8.230 nan 0.000 0.433 18 G N -1.338 107.616 108.800 0.256 0.000 2.422 18 G HA2 -0.318 3.627 3.960 -0.025 0.000 0.218 18 G HA3 -0.318 3.627 3.960 -0.025 0.000 0.218 18 G C 1.479 176.629 174.900 0.418 0.000 1.140 18 G CA 0.455 45.719 45.100 0.274 0.000 0.775 18 G HN 0.263 nan 8.290 nan 0.000 0.545 19 Y N 0.020 120.438 120.300 0.198 0.000 2.184 19 Y HA 0.006 4.541 4.550 -0.026 0.000 0.290 19 Y C 1.192 177.176 175.900 0.140 0.000 1.129 19 Y CA 0.046 58.222 58.100 0.127 0.000 1.144 19 Y CB -0.455 38.052 38.460 0.079 0.000 0.995 19 Y HN 0.291 nan 8.280 nan 0.000 0.513 20 Y N 3.038 123.270 120.300 -0.112 0.000 2.981 20 Y HA -0.330 4.206 4.550 -0.023 0.000 0.204 20 Y C 0.333 175.703 175.900 -0.884 0.000 1.265 20 Y CA 0.408 57.999 58.100 -0.849 0.000 0.941 20 Y CB -2.027 35.564 38.460 -1.447 0.000 1.254 20 Y HN 0.581 nan 8.280 nan 0.000 0.469 21 N N -0.231 118.049 118.700 -0.699 0.000 2.721 21 N HA -0.211 4.514 4.740 -0.025 0.000 0.249 21 N C 1.281 176.161 175.510 -1.049 0.000 1.072 21 N CA 2.254 54.816 53.050 -0.813 0.000 0.710 21 N CB -1.326 36.855 38.487 -0.511 0.000 0.993 21 N HN 1.589 nan 8.380 nan 0.000 0.547 22 G N -0.608 107.248 108.800 -1.573 0.000 2.258 22 G HA2 -0.414 3.530 3.960 -0.025 0.000 0.233 22 G HA3 -0.414 3.530 3.960 -0.025 0.000 0.233 22 G C 0.808 175.590 174.900 -0.197 0.000 1.006 22 G CA 0.976 45.700 45.100 -0.626 0.000 0.620 22 G HN 0.551 nan 8.290 nan 0.000 0.511 23 K N -0.713 119.436 120.400 -0.419 0.000 2.057 23 K HA -0.055 4.249 4.320 -0.025 0.000 0.207 23 K C 2.043 178.702 176.600 0.099 0.000 1.049 23 K CA 1.924 58.043 56.287 -0.279 0.000 0.931 23 K CB -0.217 31.845 32.500 -0.731 0.000 0.714 23 K HN 0.463 nan 8.250 nan 0.000 0.440 24 W N 1.197 122.479 121.300 -0.030 0.000 2.576 24 W HA 0.080 4.723 4.660 -0.029 0.000 0.275 24 W C 1.910 178.454 176.519 0.041 0.000 1.241 24 W CA 0.257 57.654 57.345 0.086 0.000 1.328 24 W CB -0.680 28.907 29.460 0.212 0.000 1.092 24 W HN 0.295 nan 8.180 nan 0.000 0.586 25 E N 0.073 120.374 120.200 0.168 0.000 2.070 25 E HA -0.227 4.108 4.350 -0.025 0.000 0.197 25 E C 1.421 177.949 176.600 -0.120 0.000 1.004 25 E CA 1.642 58.003 56.400 -0.065 0.000 0.805 25 E CB -0.485 29.053 29.700 -0.270 0.000 0.744 25 E HN 0.132 nan 8.360 nan 0.000 0.451 26 F N 0.564 120.666 119.950 0.252 0.000 2.765 26 F HA 0.255 4.771 4.527 -0.019 0.000 0.302 26 F C 0.656 176.538 175.800 0.136 0.000 1.111 26 F CA 0.015 58.117 58.000 0.171 0.000 1.359 26 F CB 0.226 39.264 39.000 0.063 0.000 1.097 26 F HN -0.016 nan 8.300 nan 0.000 0.577 27 L N 1.354 122.743 121.223 0.277 0.000 2.313 27 L HA 0.122 4.446 4.340 -0.025 0.000 0.282 27 L C 1.003 177.996 176.870 0.205 0.000 1.092 27 L CA 0.163 55.134 54.840 0.219 0.000 0.831 27 L CB 1.068 43.263 42.059 0.226 0.000 1.159 27 L HN 0.209 nan 8.230 nan 0.000 0.442 28 Q N 1.448 121.354 119.800 0.176 0.000 2.319 28 Q HA 0.041 4.366 4.340 -0.025 0.000 0.202 28 Q C -0.538 175.549 176.000 0.145 0.000 0.896 28 Q CA 0.044 55.961 55.803 0.190 0.000 0.942 28 Q CB 0.566 29.399 28.738 0.158 0.000 1.083 28 Q HN 0.473 nan 8.270 nan 0.000 0.510 29 D N -0.253 120.213 120.400 0.110 0.000 2.472 29 D HA 0.158 4.783 4.640 -0.025 0.000 0.234 29 D C 0.927 177.261 176.300 0.057 0.000 1.088 29 D CA -0.385 53.658 54.000 0.071 0.000 0.882 29 D CB 1.055 41.886 40.800 0.051 0.000 1.037 29 D HN 0.149 nan 8.370 nan 0.000 0.520 30 G N 2.907 111.746 108.800 0.065 0.000 2.450 30 G HA2 -0.257 3.688 3.960 -0.025 0.000 0.220 30 G HA3 -0.257 3.688 3.960 -0.025 0.000 0.220 30 G C 1.210 176.130 174.900 0.033 0.000 1.130 30 G CA 0.467 45.614 45.100 0.079 0.000 0.760 30 G HN 0.537 nan 8.290 nan 0.000 0.557 31 E N -0.079 120.097 120.200 -0.041 0.000 2.110 31 E HA -0.121 4.214 4.350 -0.025 0.000 0.193 31 E C 2.358 178.947 176.600 -0.019 0.000 0.988 31 E CA 0.886 57.245 56.400 -0.068 0.000 0.804 31 E CB -0.077 29.580 29.700 -0.071 0.000 0.745 31 E HN 0.419 nan 8.360 nan 0.000 0.458 32 K N 0.843 121.239 120.400 -0.007 0.000 2.062 32 K HA -0.110 4.195 4.320 -0.025 0.000 0.205 32 K C 2.124 178.699 176.600 -0.042 0.000 1.051 32 K CA 0.724 57.013 56.287 0.003 0.000 0.941 32 K CB -0.004 32.515 32.500 0.032 0.000 0.719 32 K HN 0.055 nan 8.250 nan 0.000 0.440 33 I N 0.544 121.040 120.570 -0.124 0.000 2.163 33 I HA -0.326 3.829 4.170 -0.025 0.000 0.243 33 I C 2.344 178.140 176.117 -0.535 0.000 1.085 33 I CA 1.368 62.375 61.300 -0.489 0.000 1.347 33 I CB -0.438 37.208 38.000 -0.590 0.000 1.044 33 I HN 0.326 nan 8.210 nan 0.000 0.408 34 H N 0.634 119.478 119.070 -0.376 0.000 2.387 34 H HA -0.107 4.433 4.556 -0.026 0.000 0.299 34 H C 2.483 177.673 175.328 -0.230 0.000 1.090 34 H CA 1.280 57.131 56.048 -0.329 0.000 1.332 34 H CB -0.017 29.602 29.762 -0.237 0.000 1.386 34 H HN 0.327 nan 8.280 nan 0.000 0.516 35 R N 0.763 121.241 120.500 -0.035 0.000 2.081 35 R HA -0.131 4.194 4.340 -0.025 0.000 0.235 35 R C 2.397 178.699 176.300 0.002 0.000 1.131 35 R CA 1.183 57.273 56.100 -0.017 0.000 0.960 35 R CB -0.164 30.137 30.300 0.002 0.000 0.856 35 R HN 0.507 nan 8.270 nan 0.000 0.436 36 Q N 0.388 120.206 119.800 0.029 0.000 2.167 36 Q HA -0.139 4.186 4.340 -0.025 0.000 0.202 36 Q C 2.156 178.282 176.000 0.211 0.000 0.970 36 Q CA 0.894 56.809 55.803 0.187 0.000 0.855 36 Q CB -0.124 28.866 28.738 0.421 0.000 0.911 36 Q HN 0.176 nan 8.270 nan 0.000 0.438 37 L N 0.713 121.919 121.223 -0.028 0.000 2.046 37 L HA -0.145 4.180 4.340 -0.025 0.000 0.208 37 L C 2.147 178.993 176.870 -0.040 0.000 1.077 37 L CA 2.096 56.870 54.840 -0.111 0.000 0.747 37 L CB -0.660 41.030 42.059 -0.616 0.000 0.896 37 L HN 0.106 nan 8.230 nan 0.000 0.432 38 A N -1.201 121.588 122.820 -0.051 0.000 1.898 38 A HA -0.247 4.058 4.320 -0.025 0.000 0.216 38 A C 2.334 179.929 177.584 0.018 0.000 1.181 38 A CA 1.616 53.642 52.037 -0.017 0.000 0.620 38 A CB -0.703 18.284 19.000 -0.022 0.000 0.819 38 A HN 0.658 nan 8.150 nan 0.000 0.442 39 Q N -0.517 119.307 119.800 0.040 0.000 2.167 39 Q HA -0.048 4.277 4.340 -0.025 0.000 0.202 39 Q C 1.644 177.682 176.000 0.064 0.000 0.970 39 Q CA 1.019 56.855 55.803 0.054 0.000 0.855 39 Q CB -0.150 28.630 28.738 0.070 0.000 0.911 39 Q HN 0.675 nan 8.270 nan 0.000 0.438 40 L N -0.961 120.313 121.223 0.085 0.000 2.552 40 L HA 0.055 4.380 4.340 -0.025 0.000 0.227 40 L C 1.221 178.118 176.870 0.045 0.000 1.146 40 L CA 0.703 55.592 54.840 0.082 0.000 0.858 40 L CB 0.165 42.296 42.059 0.120 0.000 0.969 40 L HN 0.521 nan 8.230 nan 0.000 0.451 41 G N -1.077 107.743 108.800 0.033 0.000 2.163 41 G HA2 -0.025 3.920 3.960 -0.025 0.000 0.213 41 G HA3 -0.025 3.920 3.960 -0.025 0.000 0.213 41 G C 0.582 175.491 174.900 0.016 0.000 0.991 41 G CA -0.260 44.852 45.100 0.020 0.000 0.653 41 G HN 0.812 nan 8.290 nan 0.000 0.518 42 G N -1.545 107.263 108.800 0.013 0.000 2.756 42 G HA2 0.134 4.079 3.960 -0.025 0.000 0.678 42 G HA3 0.134 4.079 3.960 -0.025 0.000 0.678 42 G C 0.604 175.514 174.900 0.018 0.000 1.349 42 G CA 0.129 45.237 45.100 0.013 0.000 0.847 42 G HN 1.596 nan 8.290 nan 0.000 0.548 43 L N -0.158 121.087 121.223 0.037 0.000 2.042 43 L HA 0.056 4.381 4.340 -0.025 0.000 0.210 43 L C 2.322 179.234 176.870 0.070 0.000 1.076 43 L CA 3.079 57.959 54.840 0.067 0.000 0.749 43 L CB -0.556 41.539 42.059 0.060 0.000 0.893 43 L HN 0.617 nan 8.230 nan 0.000 0.432 44 D N -0.135 120.303 120.400 0.062 0.000 2.263 44 D HA -0.091 4.534 4.640 -0.025 0.000 0.208 44 D C 2.037 178.343 176.300 0.010 0.000 0.971 44 D CA 1.261 55.295 54.000 0.056 0.000 0.867 44 D CB -0.041 40.791 40.800 0.053 0.000 0.929 44 D HN 0.536 nan 8.370 nan 0.000 0.492 45 A N 0.023 122.840 122.820 -0.005 0.000 2.178 45 A HA 0.113 4.418 4.320 -0.025 0.000 0.211 45 A C 1.042 178.579 177.584 -0.078 0.000 1.157 45 A CA -0.104 51.915 52.037 -0.030 0.000 0.780 45 A CB -0.145 18.848 19.000 -0.012 0.000 0.828 45 A HN 0.138 nan 8.150 nan 0.000 0.476 46 L N 1.292 122.445 121.223 -0.116 0.000 2.360 46 L HA 0.180 4.505 4.340 -0.025 0.000 0.276 46 L C -0.389 176.283 176.870 -0.330 0.000 1.121 46 L CA -0.248 54.417 54.840 -0.292 0.000 0.845 46 L CB 0.566 42.390 42.059 -0.391 0.000 1.143 46 L HN 0.202 nan 8.230 nan 0.000 0.452 47 D N 2.716 122.880 120.400 -0.393 0.000 2.344 47 D HA 0.175 4.799 4.640 -0.025 0.000 0.239 47 D C 0.600 176.605 176.300 -0.492 0.000 1.064 47 D CA -0.469 53.340 54.000 -0.319 0.000 0.829 47 D CB 2.346 43.044 40.800 -0.171 0.000 1.129 47 D HN 0.331 nan 8.370 nan 0.000 0.506 48 V N 2.324 122.005 119.914 -0.387 0.000 3.573 48 V HA 0.221 4.326 4.120 -0.025 0.000 0.270 48 V C 1.967 178.047 176.094 -0.023 0.000 1.221 48 V CA 0.883 63.005 62.300 -0.298 0.000 1.163 48 V CB -0.263 31.488 31.823 -0.121 0.000 0.847 48 V HN 0.553 nan 8.190 nan 0.000 0.468 49 G N 1.723 110.505 108.800 -0.030 0.000 2.547 49 G HA2 -0.280 3.665 3.960 -0.025 0.000 0.221 49 G HA3 -0.280 3.665 3.960 -0.025 0.000 0.221 49 G C 1.685 176.648 174.900 0.105 0.000 1.140 49 G CA 1.196 46.314 45.100 0.030 0.000 0.760 49 G HN 0.587 nan 8.290 nan 0.000 0.583 50 R N -1.529 119.104 120.500 0.222 0.000 2.509 50 R HA 0.155 4.480 4.340 -0.025 0.000 0.300 50 R C -0.648 175.867 176.300 0.360 0.000 0.985 50 R CA -0.561 55.690 56.100 0.251 0.000 1.092 50 R CB 0.483 30.914 30.300 0.218 0.000 1.237 50 R HN 0.255 nan 8.270 nan 0.000 0.546 51 W N 2.288 123.614 121.300 0.044 0.000 2.295 51 W HA 0.368 5.015 4.660 -0.022 0.000 0.333 51 W C 0.158 176.732 176.519 0.092 0.000 0.990 51 W CA -1.130 56.265 57.345 0.084 0.000 1.453 51 W CB 0.225 29.736 29.460 0.085 0.000 1.263 51 W HN -0.228 nan 8.180 nan 0.000 0.380 52 R N 1.544 122.200 120.500 0.259 0.000 2.623 52 R HA 0.206 4.530 4.340 -0.025 0.000 0.271 52 R C 0.617 177.069 176.300 0.252 0.000 1.043 52 R CA -0.346 55.873 56.100 0.198 0.000 1.083 52 R CB 0.397 30.798 30.300 0.169 0.000 0.974 52 R HN 0.350 nan 8.270 nan 0.000 0.436 53 V N 0.100 120.094 119.914 0.133 0.000 3.185 53 V HA 0.265 4.369 4.120 -0.025 0.000 0.305 53 V C 0.616 176.700 176.094 -0.017 0.000 1.090 53 V CA -0.394 61.961 62.300 0.091 0.000 1.107 53 V CB 1.500 33.384 31.823 0.102 0.000 1.061 53 V HN 0.912 nan 8.190 nan 0.000 0.480 54 S N 0.761 116.341 115.700 -0.199 0.000 2.753 54 S HA 0.318 4.773 4.470 -0.025 0.000 0.302 54 S C 1.001 175.499 174.600 -0.170 0.000 1.104 54 S CA 0.076 58.028 58.200 -0.414 0.000 0.968 54 S CB 1.275 63.896 63.200 -0.965 0.000 1.278 54 S HN 1.004 nan 8.310 nan 0.000 0.549 55 D N 0.495 120.798 120.400 -0.162 0.000 2.203 55 D HA -0.226 4.399 4.640 -0.025 0.000 0.199 55 D C 0.916 177.182 176.300 -0.057 0.000 0.997 55 D CA 1.924 55.886 54.000 -0.063 0.000 0.863 55 D CB -1.104 39.673 40.800 -0.038 0.000 0.928 55 D HN 0.603 nan 8.370 nan 0.000 0.458 56 D N 0.177 120.516 120.400 -0.101 0.000 2.092 56 D HA -0.119 4.505 4.640 -0.025 0.000 0.193 56 D C 2.082 178.369 176.300 -0.022 0.000 0.994 56 D CA 2.373 56.317 54.000 -0.092 0.000 0.828 56 D CB -0.530 40.183 40.800 -0.145 0.000 0.963 56 D HN 0.239 nan 8.370 nan 0.000 0.450 57 T N -0.058 114.498 114.554 0.004 0.000 2.821 57 T HA -0.074 4.261 4.350 -0.025 0.000 0.267 57 T C 2.169 176.933 174.700 0.107 0.000 1.046 57 T CA 0.474 62.628 62.100 0.090 0.000 1.139 57 T CB -0.335 68.601 68.868 0.114 0.000 0.871 57 T HN -0.042 nan 8.240 nan 0.000 0.454 58 V N 1.749 121.716 119.914 0.089 0.000 2.332 58 V HA -0.175 3.930 4.120 -0.025 0.000 0.248 58 V C 2.466 178.599 176.094 0.064 0.000 1.055 58 V CA 1.619 63.967 62.300 0.080 0.000 1.038 58 V CB -0.543 31.335 31.823 0.091 0.000 0.651 58 V HN 0.515 nan 8.190 nan 0.000 0.450 59 M N -1.412 118.224 119.600 0.059 0.000 2.288 59 M HA -0.108 4.356 4.480 -0.025 0.000 0.266 59 M C 2.240 178.621 176.300 0.135 0.000 1.072 59 M CA 1.513 56.855 55.300 0.070 0.000 1.132 59 M CB -0.695 31.877 32.600 -0.047 0.000 1.386 59 M HN 0.495 nan 8.290 nan 0.000 0.432 60 H N 0.735 119.805 119.070 0.000 0.000 2.357 60 H HA -0.069 4.472 4.556 -0.025 0.000 0.301 60 H C 2.088 177.414 175.328 -0.003 0.000 1.082 60 H CA 1.167 57.212 56.048 -0.005 0.000 1.342 60 H CB 0.211 29.954 29.762 -0.032 0.000 1.389 60 H HN 0.285 nan 8.280 nan 0.000 0.511 61 L N 0.358 121.543 121.223 -0.063 0.000 2.083 61 L HA -0.178 4.147 4.340 -0.025 0.000 0.209 61 L C 2.981 179.762 176.870 -0.147 0.000 1.083 61 L CA 0.970 55.724 54.840 -0.144 0.000 0.752 61 L CB -0.414 41.583 42.059 -0.102 0.000 0.899 61 L HN 0.345 nan 8.230 nan 0.000 0.433 62 A N -0.691 122.108 122.820 -0.035 0.000 1.902 62 A HA -0.201 4.104 4.320 -0.025 0.000 0.217 62 A C 2.312 179.798 177.584 -0.162 0.000 1.181 62 A CA 2.278 54.304 52.037 -0.018 0.000 0.623 62 A CB -0.857 18.283 19.000 0.233 0.000 0.818 62 A HN 0.398 nan 8.150 nan 0.000 0.443 63 T N 0.406 114.962 114.554 0.003 0.000 2.708 63 T HA -0.031 4.303 4.350 -0.025 0.000 0.266 63 T C 2.252 176.824 174.700 -0.212 0.000 1.037 63 T CA 1.687 63.749 62.100 -0.063 0.000 1.146 63 T CB -0.517 68.411 68.868 0.100 0.000 0.865 63 T HN 0.597 nan 8.240 nan 0.000 0.435 64 A N 1.609 124.270 122.820 -0.265 0.000 1.877 64 A HA -0.151 4.154 4.320 -0.025 0.000 0.216 64 A C 2.220 179.643 177.584 -0.269 0.000 1.186 64 A CA 1.723 53.594 52.037 -0.276 0.000 0.620 64 A CB -0.606 18.198 19.000 -0.327 0.000 0.822 64 A HN 0.575 nan 8.150 nan 0.000 0.443 65 E N -0.348 119.647 120.200 -0.342 0.000 2.110 65 E HA -0.098 4.237 4.350 -0.025 0.000 0.193 65 E C 2.305 178.623 176.600 -0.470 0.000 0.988 65 E CA 0.888 57.055 56.400 -0.390 0.000 0.804 65 E CB -0.287 29.159 29.700 -0.423 0.000 0.745 65 E HN 0.622 nan 8.360 nan 0.000 0.458 66 A N 1.062 123.501 122.820 -0.634 0.000 1.933 66 A HA -0.173 4.132 4.320 -0.025 0.000 0.218 66 A C 2.167 179.631 177.584 -0.201 0.000 1.175 66 A CA 1.106 52.919 52.037 -0.373 0.000 0.628 66 A CB -0.596 18.204 19.000 -0.334 0.000 0.814 66 A HN 0.130 nan 8.150 nan 0.000 0.444 67 L N -0.769 120.333 121.223 -0.203 0.000 2.056 67 L HA -0.145 4.180 4.340 -0.025 0.000 0.207 67 L C 2.508 179.292 176.870 -0.143 0.000 1.078 67 L CA 0.980 55.724 54.840 -0.160 0.000 0.749 67 L CB -0.574 41.371 42.059 -0.189 0.000 0.901 67 L HN 0.231 nan 8.230 nan 0.000 0.433 68 V N -0.102 119.728 119.914 -0.141 0.000 2.295 68 V HA -0.268 3.837 4.120 -0.025 0.000 0.246 68 V C 2.362 178.414 176.094 -0.069 0.000 1.049 68 V CA 1.845 64.085 62.300 -0.099 0.000 1.024 68 V CB -0.461 31.310 31.823 -0.086 0.000 0.648 68 V HN 0.447 nan 8.190 nan 0.000 0.447 69 E N 0.349 120.511 120.200 -0.065 0.000 2.110 69 E HA -0.177 4.158 4.350 -0.025 0.000 0.193 69 E C 2.259 178.850 176.600 -0.014 0.000 0.988 69 E CA 1.278 57.667 56.400 -0.017 0.000 0.804 69 E CB -0.367 29.351 29.700 0.030 0.000 0.745 69 E HN 0.604 nan 8.360 nan 0.000 0.458 70 A N 0.963 123.763 122.820 -0.034 0.000 2.015 70 A HA 0.120 4.425 4.320 -0.025 0.000 0.219 70 A C 1.434 179.001 177.584 -0.027 0.000 1.163 70 A CA 1.252 53.273 52.037 -0.028 0.000 0.646 70 A CB -0.842 18.133 19.000 -0.043 0.000 0.806 70 A HN 0.355 nan 8.150 nan 0.000 0.448 71 G N -0.891 107.885 108.800 -0.039 0.000 2.642 71 G HA2 -0.223 3.721 3.960 -0.025 0.000 0.231 71 G HA3 -0.223 3.721 3.960 -0.025 0.000 0.231 71 G C -0.330 174.553 174.900 -0.029 0.000 1.338 71 G CA -0.052 45.028 45.100 -0.034 0.000 0.883 71 G HN 0.626 nan 8.290 nan 0.000 0.570 72 K N 0.533 120.919 120.400 -0.023 0.000 2.270 72 K HA 0.544 4.849 4.320 -0.025 0.000 0.276 72 K C 0.974 177.574 176.600 0.001 0.000 1.023 72 K CA 0.424 56.703 56.287 -0.013 0.000 0.955 72 K CB 1.001 33.489 32.500 -0.020 0.000 0.975 72 K HN 2.248 nan 8.250 nan 0.000 0.471 73 A N 2.100 124.933 122.820 0.022 0.000 2.640 73 A HA -0.114 4.191 4.320 -0.025 0.000 0.300 73 A C -1.990 175.596 177.584 0.002 0.000 1.499 73 A CA -0.054 51.992 52.037 0.015 0.000 0.759 73 A CB -1.910 17.088 19.000 -0.004 0.000 1.048 73 A HN 0.526 nan 8.150 nan 0.000 0.450 74 P HA 0.254 nan 4.420 nan 0.000 0.274 74 P C -0.218 177.051 177.300 -0.053 0.000 1.237 74 P CA -0.043 63.046 63.100 -0.018 0.000 0.793 74 P CB 0.603 32.299 31.700 -0.007 0.000 0.977 75 K N 1.889 122.250 120.400 -0.065 0.000 2.322 75 K HA 0.172 4.477 4.320 -0.025 0.000 0.283 75 K C 1.477 177.978 176.600 -0.165 0.000 1.042 75 K CA -0.383 55.853 56.287 -0.085 0.000 0.958 75 K CB 0.550 33.018 32.500 -0.053 0.000 0.984 75 K HN 0.432 nan 8.250 nan 0.000 0.473 76 L N 2.035 123.117 121.223 -0.235 0.000 2.131 76 L HA -0.222 4.103 4.340 -0.025 0.000 0.210 76 L C 2.555 179.120 176.870 -0.507 0.000 1.092 76 L CA 1.620 56.151 54.840 -0.515 0.000 0.759 76 L CB -0.771 40.977 42.059 -0.518 0.000 0.903 76 L HN 0.849 nan 8.230 nan 0.000 0.435 77 T N -3.204 111.267 114.554 -0.138 0.000 2.759 77 T HA -0.306 4.029 4.350 -0.025 0.000 0.269 77 T C 1.760 176.480 174.700 0.034 0.000 1.042 77 T CA 1.532 63.666 62.100 0.057 0.000 1.140 77 T CB -0.237 68.707 68.868 0.126 0.000 0.864 77 T HN 0.186 nan 8.240 nan 0.000 0.455 78 Q N 0.569 120.349 119.800 -0.035 0.000 2.083 78 Q HA 0.099 4.423 4.340 -0.025 0.000 0.198 78 Q C 2.145 178.141 176.000 -0.006 0.000 0.969 78 Q CA 1.073 56.880 55.803 0.006 0.000 0.838 78 Q CB -0.636 28.089 28.738 -0.023 0.000 0.900 78 Q HN 0.528 nan 8.270 nan 0.000 0.436 79 L N -0.645 120.478 121.223 -0.166 0.000 2.093 79 L HA -0.095 4.230 4.340 -0.025 0.000 0.208 79 L C 1.501 178.246 176.870 -0.207 0.000 1.085 79 L CA 1.728 56.445 54.840 -0.206 0.000 0.755 79 L CB -0.655 41.218 42.059 -0.309 0.000 0.904 79 L HN 0.258 nan 8.230 nan 0.000 0.435 80 Y N -1.762 118.352 120.300 -0.310 0.000 2.314 80 Y HA -0.173 4.361 4.550 -0.025 0.000 0.293 80 Y C 2.471 178.077 175.900 -0.491 0.000 1.129 80 Y CA 0.863 58.559 58.100 -0.674 0.000 1.201 80 Y CB -1.348 36.282 38.460 -1.382 0.000 0.999 80 Y HN 0.345 nan 8.280 nan 0.000 0.541 81 Y N 0.410 120.648 120.300 -0.104 0.000 2.114 81 Y HA -0.231 4.305 4.550 -0.025 0.000 0.284 81 Y C 2.020 177.911 175.900 -0.014 0.000 1.143 81 Y CA 1.622 59.739 58.100 0.028 0.000 1.135 81 Y CB -0.706 37.792 38.460 0.062 0.000 0.980 81 Y HN 0.024 nan 8.280 nan 0.000 0.499 82 L N -0.403 120.785 121.223 -0.059 0.000 2.046 82 L HA -0.239 4.086 4.340 -0.025 0.000 0.208 82 L C 2.541 179.323 176.870 -0.147 0.000 1.077 82 L CA 1.254 56.042 54.840 -0.087 0.000 0.747 82 L CB -0.669 41.423 42.059 0.056 0.000 0.896 82 L HN 0.306 nan 8.230 nan 0.000 0.432 83 L N -0.517 120.559 121.223 -0.244 0.000 2.017 83 L HA -0.203 4.122 4.340 -0.025 0.000 0.208 83 L C 2.888 179.426 176.870 -0.552 0.000 1.073 83 L CA 1.229 55.777 54.840 -0.486 0.000 0.745 83 L CB -0.667 41.118 42.059 -0.458 0.000 0.894 83 L HN 0.250 nan 8.230 nan 0.000 0.432 84 A N 0.090 122.729 122.820 -0.302 0.000 1.877 84 A HA -0.279 4.026 4.320 -0.025 0.000 0.216 84 A C 2.289 179.791 177.584 -0.136 0.000 1.186 84 A CA 2.135 54.107 52.037 -0.109 0.000 0.620 84 A CB -0.454 18.577 19.000 0.051 0.000 0.822 84 A HN 0.271 nan 8.150 nan 0.000 0.443 85 K N -0.782 119.440 120.400 -0.296 0.000 2.009 85 K HA -0.201 4.104 4.320 -0.025 0.000 0.210 85 K C 2.044 178.515 176.600 -0.215 0.000 1.049 85 K CA 1.942 58.038 56.287 -0.319 0.000 0.929 85 K CB -0.434 31.735 32.500 -0.551 0.000 0.714 85 K HN 0.651 nan 8.250 nan 0.000 0.440 86 H N -1.253 117.692 119.070 -0.208 0.000 2.353 86 H HA -0.127 4.413 4.556 -0.026 0.000 0.300 86 H C 1.970 177.311 175.328 0.022 0.000 1.090 86 H CA 1.872 57.846 56.048 -0.123 0.000 1.327 86 H CB -0.094 29.559 29.762 -0.182 0.000 1.383 86 H HN 0.251 nan 8.280 nan 0.000 0.508 87 Y N 1.243 121.581 120.300 0.064 0.000 2.128 87 Y HA -0.229 4.306 4.550 -0.024 0.000 0.284 87 Y C 2.882 178.785 175.900 0.006 0.000 1.154 87 Y CA 1.126 59.244 58.100 0.031 0.000 1.149 87 Y CB -0.928 37.547 38.460 0.024 0.000 0.976 87 Y HN 0.266 nan 8.280 nan 0.000 0.505 88 Q N 0.164 120.048 119.800 0.139 0.000 2.050 88 Q HA -0.191 4.134 4.340 -0.025 0.000 0.202 88 Q C 1.529 177.546 176.000 0.029 0.000 0.980 88 Q CA 1.957 57.794 55.803 0.057 0.000 0.840 88 Q CB -0.039 28.707 28.738 0.014 0.000 0.898 88 Q HN 0.335 nan 8.270 nan 0.000 0.424 89 D N -0.181 120.217 120.400 -0.004 0.000 2.144 89 D HA -0.140 4.485 4.640 -0.025 0.000 0.200 89 D C 2.033 178.340 176.300 0.011 0.000 0.978 89 D CA 1.291 55.276 54.000 -0.026 0.000 0.833 89 D CB -0.501 40.238 40.800 -0.101 0.000 0.961 89 D HN 0.534 nan 8.370 nan 0.000 0.470 90 C N 0.110 119.439 119.300 0.048 0.000 2.437 90 C HA 0.073 4.518 4.460 -0.025 0.000 0.283 90 C C 2.237 177.262 174.990 0.058 0.000 1.424 90 C CA -0.186 58.871 59.018 0.064 0.000 1.782 90 C CB -0.927 26.878 27.740 0.107 0.000 1.833 90 C HN 0.099 nan 8.230 nan 0.000 0.532 91 M N 1.394 121.025 119.600 0.052 0.000 2.549 91 M HA 0.002 4.466 4.480 -0.025 0.000 0.260 91 M C 1.886 178.211 176.300 0.042 0.000 1.076 91 M CA 1.123 56.450 55.300 0.045 0.000 1.090 91 M CB -1.116 31.507 32.600 0.037 0.000 1.418 91 M HN 0.493 nan 8.290 nan 0.000 0.486 92 E N -0.157 120.066 120.200 0.038 0.000 2.482 92 E HA -0.081 4.254 4.350 -0.025 0.000 0.196 92 E C 0.207 176.838 176.600 0.052 0.000 1.047 92 E CA 0.625 57.047 56.400 0.038 0.000 0.869 92 E CB -0.201 29.515 29.700 0.027 0.000 0.836 92 E HN 0.407 nan 8.360 nan 0.000 0.520 93 D N -0.234 120.204 120.400 0.064 0.000 3.008 93 D HA 0.108 4.733 4.640 -0.025 0.000 0.312 93 D C 0.410 176.767 176.300 0.095 0.000 1.361 93 D CA -0.027 54.029 54.000 0.092 0.000 0.858 93 D CB 0.041 40.910 40.800 0.114 0.000 1.098 93 D HN -0.190 nan 8.370 nan 0.000 0.482 94 M N 0.012 119.657 119.600 0.075 0.000 2.347 94 M HA 0.190 4.655 4.480 -0.025 0.000 0.302 94 M C -0.059 176.285 176.300 0.073 0.000 1.051 94 M CA -0.326 55.016 55.300 0.070 0.000 0.988 94 M CB -0.180 32.454 32.600 0.058 0.000 1.475 94 M HN 0.041 nan 8.290 nan 0.000 0.530 95 D N 1.064 121.507 120.400 0.071 0.000 2.472 95 D HA 0.286 4.911 4.640 -0.025 0.000 0.248 95 D C 1.419 177.770 176.300 0.085 0.000 1.174 95 D CA 1.933 55.973 54.000 0.067 0.000 0.883 95 D CB 0.458 41.291 40.800 0.055 0.000 1.149 95 D HN 0.600 nan 8.370 nan 0.000 0.488 96 G N 4.112 112.967 108.800 0.092 0.000 2.166 96 G HA2 -0.358 3.586 3.960 -0.025 0.000 0.260 96 G HA3 -0.358 3.586 3.960 -0.025 0.000 0.260 96 G C 1.084 176.131 174.900 0.244 0.000 0.986 96 G CA 0.480 45.658 45.100 0.131 0.000 0.683 96 G HN 0.625 nan 8.290 nan 0.000 0.527 97 R N 0.059 120.668 120.500 0.182 0.000 2.362 97 R HA 0.550 4.875 4.340 -0.025 0.000 0.227 97 R C 1.574 177.929 176.300 0.092 0.000 0.905 97 R CA 0.465 56.629 56.100 0.106 0.000 1.067 97 R CB 0.267 30.579 30.300 0.019 0.000 1.078 97 R HN 1.441 nan 8.270 nan 0.000 0.516 98 A N 2.689 125.640 122.820 0.218 0.000 2.519 98 A HA -0.113 4.191 4.320 -0.025 0.000 0.297 98 A C -2.006 175.694 177.584 0.192 0.000 1.472 98 A CA -0.065 52.137 52.037 0.275 0.000 0.739 98 A CB -1.422 17.952 19.000 0.624 0.000 1.096 98 A HN 0.193 nan 8.150 nan 0.000 0.414 99 P HA 0.365 nan 4.420 nan 0.000 0.269 99 P C 0.807 178.177 177.300 0.118 0.000 1.209 99 P CA 0.882 64.034 63.100 0.087 0.000 0.776 99 P CB 0.560 32.298 31.700 0.064 0.000 0.876 100 G N 1.168 110.035 108.800 0.112 0.000 2.527 100 G HA2 0.309 4.254 3.960 -0.025 0.000 0.248 100 G HA3 0.309 4.254 3.960 -0.025 0.000 0.248 100 G C 1.300 176.261 174.900 0.101 0.000 1.231 100 G CA -0.064 45.118 45.100 0.136 0.000 0.838 100 G HN 0.544 nan 8.290 nan 0.000 0.570 101 G N 0.863 109.717 108.800 0.091 0.000 2.414 101 G HA2 0.044 3.988 3.960 -0.025 0.000 0.215 101 G HA3 0.044 3.988 3.960 -0.025 0.000 0.215 101 G C 1.989 176.911 174.900 0.036 0.000 1.188 101 G CA 1.605 46.736 45.100 0.052 0.000 0.783 101 G HN 0.942 nan 8.290 nan 0.000 0.537 102 A N 0.648 123.453 122.820 -0.024 0.000 1.933 102 A HA 0.024 4.329 4.320 -0.025 0.000 0.218 102 A C 2.699 180.231 177.584 -0.087 0.000 1.175 102 A CA 2.241 54.196 52.037 -0.136 0.000 0.628 102 A CB -0.636 18.074 19.000 -0.484 0.000 0.814 102 A HN 0.312 nan 8.150 nan 0.000 0.444 103 S N -0.922 114.783 115.700 0.010 0.000 2.351 103 S HA -0.169 4.286 4.470 -0.025 0.000 0.220 103 S C 1.986 176.597 174.600 0.019 0.000 1.035 103 S CA 1.536 59.769 58.200 0.054 0.000 1.031 103 S CB -0.684 62.563 63.200 0.079 0.000 0.928 103 S HN 0.472 nan 8.310 nan 0.000 0.433 104 V N 1.332 121.271 119.914 0.043 0.000 2.307 104 V HA -0.174 3.931 4.120 -0.025 0.000 0.245 104 V C 2.202 178.326 176.094 0.049 0.000 1.045 104 V CA 2.591 64.918 62.300 0.045 0.000 1.024 104 V CB -0.609 31.248 31.823 0.057 0.000 0.651 104 V HN 0.640 nan 8.190 nan 0.000 0.449 105 H N 0.858 119.920 119.070 -0.014 0.000 2.290 105 H HA -0.166 4.375 4.556 -0.024 0.000 0.298 105 H C 2.058 177.377 175.328 -0.016 0.000 1.087 105 H CA 2.813 58.850 56.048 -0.019 0.000 1.291 105 H CB -0.469 29.273 29.762 -0.034 0.000 1.369 105 H HN 0.598 nan 8.280 nan 0.000 0.492 106 N N -0.492 118.085 118.700 -0.204 0.000 2.270 106 N HA -0.021 4.704 4.740 -0.025 0.000 0.181 106 N C 1.961 177.400 175.510 -0.118 0.000 1.016 106 N CA 0.626 53.541 53.050 -0.226 0.000 0.870 106 N CB -0.058 38.370 38.487 -0.099 0.000 0.979 106 N HN 0.459 nan 8.380 nan 0.000 0.431 107 A N 1.006 123.794 122.820 -0.052 0.000 1.933 107 A HA -0.109 4.196 4.320 -0.025 0.000 0.218 107 A C 2.044 179.622 177.584 -0.010 0.000 1.175 107 A CA 1.248 53.292 52.037 0.012 0.000 0.628 107 A CB -0.395 18.626 19.000 0.035 0.000 0.814 107 A HN 0.222 nan 8.150 nan 0.000 0.444 108 M N -1.210 118.357 119.600 -0.055 0.000 2.492 108 M HA -0.069 4.396 4.480 -0.025 0.000 0.262 108 M C 2.195 178.448 176.300 -0.080 0.000 1.090 108 M CA 1.258 56.528 55.300 -0.049 0.000 1.110 108 M CB -0.009 32.572 32.600 -0.032 0.000 1.407 108 M HN 0.658 nan 8.290 nan 0.000 0.470 109 Q N 0.951 120.662 119.800 -0.148 0.000 2.378 109 Q HA 0.072 4.397 4.340 -0.025 0.000 0.205 109 Q C 0.268 176.236 176.000 -0.055 0.000 0.954 109 Q CA 0.219 55.943 55.803 -0.132 0.000 0.901 109 Q CB 0.194 28.792 28.738 -0.233 0.000 0.981 109 Q HN 0.432 nan 8.270 nan 0.000 0.483 110 L N 1.596 122.806 121.223 -0.021 0.000 2.467 110 L HA 0.102 4.427 4.340 -0.025 0.000 0.270 110 L C 0.221 177.106 176.870 0.026 0.000 1.205 110 L CA 0.096 54.951 54.840 0.024 0.000 0.828 110 L CB 0.378 42.483 42.059 0.077 0.000 1.101 110 L HN 0.023 nan 8.230 nan 0.000 0.479 111 K N 2.483 122.907 120.400 0.040 0.000 2.877 111 K HA 0.337 4.641 4.320 -0.025 0.000 0.176 111 K C -2.513 174.146 176.600 0.098 0.000 1.075 111 K CA -1.524 54.791 56.287 0.046 0.000 0.939 111 K CB 0.958 33.470 32.500 0.021 0.000 1.237 111 K HN 0.266 nan 8.250 nan 0.000 0.607 112 P HA 0.178 nan 4.420 nan 0.000 0.278 112 P C 0.804 178.295 177.300 0.319 0.000 1.238 112 P CA 0.511 63.734 63.100 0.205 0.000 0.794 112 P CB 1.518 33.195 31.700 -0.039 0.000 0.955 113 G N 2.485 111.599 108.800 0.524 0.000 2.640 113 G HA2 -0.227 3.718 3.960 -0.025 0.000 0.226 113 G HA3 -0.227 3.718 3.960 -0.025 0.000 0.226 113 G C 0.135 175.132 174.900 0.162 0.000 1.222 113 G CA -0.073 45.195 45.100 0.280 0.000 0.729 113 G HN 0.607 nan 8.290 nan 0.000 0.516 114 K N 2.091 122.563 120.400 0.121 0.000 2.270 114 K HA 0.412 4.716 4.320 -0.025 0.000 0.276 114 K C -2.443 174.182 176.600 0.042 0.000 1.023 114 K CA -1.441 54.878 56.287 0.053 0.000 0.955 114 K CB 0.822 33.328 32.500 0.011 0.000 0.975 114 K HN 0.132 nan 8.250 nan 0.000 0.471 115 P HA -0.026 nan 4.420 nan 0.000 0.265 115 P C -0.504 176.713 177.300 -0.139 0.000 1.193 115 P CA 0.196 63.303 63.100 0.013 0.000 0.765 115 P CB 0.305 32.020 31.700 0.026 0.000 0.823 116 N N 1.340 119.852 118.700 -0.312 0.000 2.693 116 N HA -0.176 4.548 4.740 -0.025 0.000 0.249 116 N C 1.176 176.180 175.510 -0.842 0.000 1.119 116 N CA 1.316 53.850 53.050 -0.860 0.000 0.717 116 N CB -1.521 36.662 38.487 -0.507 0.000 1.071 116 N HN 0.692 nan 8.380 nan 0.000 0.555 117 G N -0.407 108.062 108.800 -0.550 0.000 2.679 117 G HA2 -0.121 3.823 3.960 -0.025 0.000 0.212 117 G HA3 -0.121 3.823 3.960 -0.025 0.000 0.212 117 G C 1.166 175.951 174.900 -0.191 0.000 1.137 117 G CA 0.551 45.503 45.100 -0.246 0.000 0.787 117 G HN 0.661 nan 8.290 nan 0.000 0.534 118 W N 0.361 121.652 121.300 -0.015 0.000 3.278 118 W HA 0.468 5.112 4.660 -0.026 0.000 0.308 118 W C 0.158 176.623 176.519 -0.090 0.000 1.253 118 W CA -0.993 56.327 57.345 -0.042 0.000 1.759 118 W CB -0.150 29.286 29.460 -0.040 0.000 1.093 118 W HN -0.043 nan 8.180 nan 0.000 0.648 119 R N 1.900 122.169 120.500 -0.384 0.000 2.457 119 R HA 0.563 4.888 4.340 -0.025 0.000 0.284 119 R C 0.121 176.355 176.300 -0.110 0.000 1.024 119 R CA -0.448 55.475 56.100 -0.294 0.000 1.025 119 R CB 1.936 31.878 30.300 -0.597 0.000 1.063 119 R HN 0.096 nan 8.270 nan 0.000 0.493 120 I N -1.224 119.343 120.570 -0.006 0.000 3.002 120 I HA 0.635 4.789 4.170 -0.025 0.000 0.310 120 I C -2.650 173.547 176.117 0.133 0.000 1.087 120 I CA -3.310 58.020 61.300 0.050 0.000 1.017 120 I CB 2.250 40.267 38.000 0.029 0.000 1.226 120 I HN 0.300 nan 8.210 nan 0.000 0.443 121 P HA 0.168 nan 4.420 nan 0.000 0.272 121 P C -0.763 176.138 177.300 -0.665 0.000 1.230 121 P CA -0.068 62.796 63.100 -0.393 0.000 0.788 121 P CB 0.308 31.874 31.700 -0.224 0.000 0.949 122 F N 2.185 121.133 119.950 -1.670 0.000 2.602 122 F HA 0.127 4.639 4.527 -0.025 0.000 0.367 122 F C 0.392 175.852 175.800 -0.566 0.000 1.126 122 F CA 0.637 57.934 58.000 -1.172 0.000 1.321 122 F CB 0.217 38.592 39.000 -1.041 0.000 1.094 122 F HN 0.197 nan 8.300 nan 0.000 0.594 123 N N 3.247 121.275 118.700 -1.121 0.000 2.287 123 N HA 0.113 4.838 4.740 -0.025 0.000 0.289 123 N C -0.289 174.681 175.510 -0.900 0.000 1.066 123 N CA -0.399 52.235 53.050 -0.694 0.000 0.841 123 N CB 2.215 40.501 38.487 -0.334 0.000 1.599 123 N HN 0.678 nan 8.380 nan 0.000 0.476 124 S N 1.157 116.538 115.700 -0.531 0.000 2.442 124 S HA -0.088 4.367 4.470 -0.025 0.000 0.236 124 S C 0.371 174.534 174.600 -0.729 0.000 1.007 124 S CA 1.079 58.959 58.200 -0.532 0.000 0.965 124 S CB -0.245 62.645 63.200 -0.516 0.000 0.773 124 S HN 0.599 nan 8.310 nan 0.000 0.504 125 H N -0.012 118.934 119.070 -0.208 0.000 2.486 125 H HA 0.325 4.867 4.556 -0.023 0.000 0.284 125 H C 0.262 175.428 175.328 -0.269 0.000 1.103 125 H CA -0.119 55.800 56.048 -0.214 0.000 1.089 125 H CB 0.269 29.962 29.762 -0.114 0.000 1.603 125 H HN 0.281 nan 8.280 nan 0.000 0.557 126 E N 0.588 120.607 120.200 -0.300 0.000 2.405 126 E HA 0.120 4.455 4.350 -0.025 0.000 0.214 126 E C 1.161 177.641 176.600 -0.199 0.000 1.101 126 E CA -0.332 55.910 56.400 -0.263 0.000 1.254 126 E CB 0.588 30.137 29.700 -0.251 0.000 1.240 126 E HN 0.545 nan 8.360 nan 0.000 0.439 127 G N 0.400 108.969 108.800 -0.385 0.000 3.042 127 G HA2 0.059 4.004 3.960 -0.025 0.000 0.212 127 G HA3 0.059 4.004 3.960 -0.025 0.000 0.212 127 G C 0.811 175.642 174.900 -0.115 0.000 1.166 127 G CA -0.036 44.809 45.100 -0.424 0.000 0.767 127 G HN 0.286 nan 8.290 nan 0.000 0.546 128 G N -0.382 108.458 108.800 0.068 0.000 2.699 128 G HA2 0.165 4.110 3.960 -0.025 0.000 0.246 128 G HA3 0.165 4.110 3.960 -0.025 0.000 0.246 128 G C 1.421 176.320 174.900 -0.002 0.000 1.219 128 G CA 0.318 45.486 45.100 0.113 0.000 0.866 128 G HN 0.638 nan 8.290 nan 0.000 0.572 129 C N -0.405 118.858 119.300 -0.061 0.000 2.539 129 C HA 0.239 4.684 4.460 -0.025 0.000 0.271 129 C C 2.545 177.378 174.990 -0.262 0.000 1.412 129 C CA 0.127 59.048 59.018 -0.161 0.000 1.729 129 C CB -1.180 26.461 27.740 -0.164 0.000 1.739 129 C HN 0.782 nan 8.230 nan 0.000 0.570 130 G N 1.129 109.742 108.800 -0.313 0.000 2.450 130 G HA2 0.062 4.007 3.960 -0.025 0.000 0.220 130 G HA3 0.062 4.007 3.960 -0.025 0.000 0.220 130 G C 1.886 176.513 174.900 -0.456 0.000 1.130 130 G CA 1.013 45.937 45.100 -0.294 0.000 0.760 130 G HN 0.781 nan 8.290 nan 0.000 0.557 131 A N 1.059 123.412 122.820 -0.778 0.000 1.897 131 A HA 0.386 4.691 4.320 -0.025 0.000 0.215 131 A C 2.797 180.244 177.584 -0.229 0.000 1.181 131 A CA 1.977 53.764 52.037 -0.416 0.000 0.620 131 A CB -0.698 18.106 19.000 -0.328 0.000 0.821 131 A HN 0.694 nan 8.150 nan 0.000 0.443 132 A N 0.585 123.272 122.820 -0.223 0.000 1.930 132 A HA -0.117 4.188 4.320 -0.025 0.000 0.217 132 A C 2.277 179.756 177.584 -0.176 0.000 1.175 132 A CA 1.855 53.802 52.037 -0.150 0.000 0.627 132 A CB -0.710 18.224 19.000 -0.110 0.000 0.815 132 A HN 0.810 nan 8.150 nan 0.000 0.443 133 M N -0.309 119.169 119.600 -0.203 0.000 2.460 133 M HA -0.055 4.410 4.480 -0.025 0.000 0.263 133 M C 1.548 177.721 176.300 -0.212 0.000 1.071 133 M CA 2.026 57.192 55.300 -0.223 0.000 1.096 133 M CB -0.238 32.243 32.600 -0.198 0.000 1.408 133 M HN 0.465 nan 8.290 nan 0.000 0.463 134 R N -0.358 120.069 120.500 -0.122 0.000 2.508 134 R HA 0.501 4.826 4.340 -0.025 0.000 0.300 134 R C 1.160 177.572 176.300 0.186 0.000 0.970 134 R CA 0.479 56.608 56.100 0.048 0.000 1.102 134 R CB 0.054 30.356 30.300 0.004 0.000 1.246 134 R HN 0.276 nan 8.270 nan 0.000 0.539 135 A N 0.764 123.614 122.820 0.049 0.000 2.220 135 A HA 0.196 4.501 4.320 -0.025 0.000 0.211 135 A C 1.645 179.285 177.584 0.094 0.000 1.176 135 A CA -0.036 52.044 52.037 0.072 0.000 0.834 135 A CB -0.020 18.982 19.000 0.005 0.000 0.868 135 A HN 0.170 nan 8.150 nan 0.000 0.488 136 M N 0.130 119.764 119.600 0.057 0.000 2.159 136 M HA -0.166 4.299 4.480 -0.025 0.000 0.263 136 M C 2.276 178.673 176.300 0.161 0.000 1.063 136 M CA 1.825 57.172 55.300 0.077 0.000 1.110 136 M CB -1.092 31.453 32.600 -0.092 0.000 1.374 136 M HN 0.734 nan 8.290 nan 0.000 0.411 137 C N -0.770 118.737 119.300 0.346 0.000 2.422 137 C HA -0.018 4.427 4.460 -0.025 0.000 0.286 137 C C 2.404 177.386 174.990 -0.013 0.000 1.412 137 C CA -0.189 58.880 59.018 0.085 0.000 1.786 137 C CB -1.891 25.795 27.740 -0.091 0.000 1.835 137 C HN 0.538 nan 8.230 nan 0.000 0.533 138 I N 2.317 122.909 120.570 0.036 0.000 2.264 138 I HA -0.099 4.056 4.170 -0.025 0.000 0.248 138 I C 2.894 179.038 176.117 0.045 0.000 1.111 138 I CA 1.840 63.172 61.300 0.055 0.000 1.382 138 I CB -0.800 37.267 38.000 0.111 0.000 1.060 138 I HN 0.532 nan 8.210 nan 0.000 0.418 139 G N 0.613 109.415 108.800 0.003 0.000 2.421 139 G HA2 -0.094 3.850 3.960 -0.025 0.000 0.217 139 G HA3 -0.094 3.850 3.960 -0.025 0.000 0.217 139 G C 1.691 176.543 174.900 -0.080 0.000 1.143 139 G CA 0.166 45.242 45.100 -0.040 0.000 0.784 139 G HN 0.255 nan 8.290 nan 0.000 0.541 140 L N -0.185 120.960 121.223 -0.129 0.000 2.046 140 L HA -0.026 4.298 4.340 -0.025 0.000 0.208 140 L C 2.894 179.743 176.870 -0.035 0.000 1.077 140 L CA 1.242 55.955 54.840 -0.212 0.000 0.747 140 L CB -0.255 41.584 42.059 -0.367 0.000 0.896 140 L HN 0.172 nan 8.230 nan 0.000 0.432 141 R N 0.455 120.852 120.500 -0.172 0.000 2.075 141 R HA -0.077 4.248 4.340 -0.025 0.000 0.226 141 R C 0.213 176.201 176.300 -0.519 0.000 1.114 141 R CA 1.327 57.173 56.100 -0.423 0.000 0.972 141 R CB -0.081 29.752 30.300 -0.779 0.000 0.869 141 R HN 0.135 nan 8.270 nan 0.000 0.437 142 F N 1.250 121.199 119.950 -0.001 0.000 2.471 142 F HA 0.419 4.931 4.527 -0.026 0.000 0.318 142 F C -1.784 173.993 175.800 -0.037 0.000 1.308 142 F CA -2.558 55.441 58.000 -0.000 0.000 1.162 142 F CB 1.920 40.901 39.000 -0.033 0.000 1.383 142 F HN 0.067 nan 8.300 nan 0.000 0.552 143 P HA -0.014 nan 4.420 nan 0.000 0.239 143 P C -0.002 177.226 177.300 -0.120 0.000 1.188 143 P CA 0.651 63.691 63.100 -0.100 0.000 0.794 143 P CB 0.225 31.810 31.700 -0.192 0.000 0.937 144 H N -1.218 117.905 119.070 0.087 0.000 2.629 144 H HA 0.078 4.619 4.556 -0.025 0.000 0.357 144 H C 1.632 177.019 175.328 0.099 0.000 1.121 144 H CA 0.240 56.343 56.048 0.091 0.000 1.406 144 H CB 0.464 30.271 29.762 0.075 0.000 1.456 144 H HN 0.043 nan 8.280 nan 0.000 0.579 145 H N 1.351 120.513 119.070 0.153 0.000 2.390 145 H HA -0.212 4.329 4.556 -0.025 0.000 0.298 145 H C 2.014 177.391 175.328 0.081 0.000 1.106 145 H CA 2.164 58.272 56.048 0.099 0.000 1.297 145 H CB 0.102 29.914 29.762 0.083 0.000 1.375 145 H HN 0.632 nan 8.280 nan 0.000 0.509 146 S N -0.438 115.342 115.700 0.133 0.000 2.440 146 S HA -0.204 4.250 4.470 -0.025 0.000 0.238 146 S C 1.693 176.277 174.600 -0.027 0.000 1.010 146 S CA 1.454 59.678 58.200 0.041 0.000 0.972 146 S CB -0.150 63.088 63.200 0.064 0.000 0.774 146 S HN 0.697 nan 8.310 nan 0.000 0.501 147 Q N -0.004 119.801 119.800 0.008 0.000 2.280 147 Q HA 0.399 4.724 4.340 -0.025 0.000 0.201 147 Q C 1.595 177.528 176.000 -0.112 0.000 0.890 147 Q CA -0.217 55.567 55.803 -0.032 0.000 0.947 147 Q CB -0.046 28.764 28.738 0.120 0.000 1.081 147 Q HN 0.499 nan 8.270 nan 0.000 0.502 148 L N 0.678 121.817 121.223 -0.139 0.000 2.042 148 L HA -0.256 4.069 4.340 -0.025 0.000 0.210 148 L C 1.512 178.284 176.870 -0.163 0.000 1.076 148 L CA 1.256 56.002 54.840 -0.156 0.000 0.749 148 L CB -0.156 41.778 42.059 -0.208 0.000 0.893 148 L HN 0.285 nan 8.230 nan 0.000 0.432 149 D N -0.844 119.458 120.400 -0.163 0.000 2.117 149 D HA -0.160 4.465 4.640 -0.025 0.000 0.197 149 D C 2.095 178.255 176.300 -0.234 0.000 0.987 149 D CA 1.716 55.621 54.000 -0.158 0.000 0.829 149 D CB -0.262 40.471 40.800 -0.111 0.000 0.961 149 D HN 0.287 nan 8.370 nan 0.000 0.460 150 T N 1.582 115.961 114.554 -0.292 0.000 2.665 150 T HA -0.174 4.161 4.350 -0.025 0.000 0.268 150 T C 2.097 176.522 174.700 -0.458 0.000 1.035 150 T CA 0.745 62.563 62.100 -0.469 0.000 1.151 150 T CB -0.467 67.960 68.868 -0.735 0.000 0.862 150 T HN 0.155 nan 8.240 nan 0.000 0.438 151 L N 0.211 121.245 121.223 -0.316 0.000 2.083 151 L HA -0.051 4.274 4.340 -0.025 0.000 0.209 151 L C 2.255 179.027 176.870 -0.162 0.000 1.083 151 L CA 1.406 56.150 54.840 -0.160 0.000 0.752 151 L CB -0.300 41.715 42.059 -0.073 0.000 0.899 151 L HN 0.273 nan 8.230 nan 0.000 0.433 152 I N -0.501 119.954 120.570 -0.192 0.000 2.202 152 I HA -0.314 3.841 4.170 -0.025 0.000 0.242 152 I C 2.587 178.533 176.117 -0.285 0.000 1.091 152 I CA 1.415 62.607 61.300 -0.181 0.000 1.368 152 I CB -0.264 37.651 38.000 -0.142 0.000 1.058 152 I HN 0.362 nan 8.210 nan 0.000 0.410 153 Q N -0.030 119.508 119.800 -0.436 0.000 2.050 153 Q HA -0.174 4.151 4.340 -0.025 0.000 0.202 153 Q C 2.366 178.193 176.000 -0.289 0.000 0.980 153 Q CA 1.669 57.075 55.803 -0.661 0.000 0.840 153 Q CB -0.173 28.201 28.738 -0.606 0.000 0.898 153 Q HN 0.367 nan 8.270 nan 0.000 0.424 154 V N 1.012 120.832 119.914 -0.155 0.000 2.453 154 V HA -0.237 3.867 4.120 -0.025 0.000 0.247 154 V C 2.441 178.542 176.094 0.011 0.000 1.048 154 V CA 1.821 64.138 62.300 0.029 0.000 1.049 154 V CB -0.720 31.118 31.823 0.025 0.000 0.672 154 V HN 0.458 nan 8.190 nan 0.000 0.457 155 S N 0.392 116.071 115.700 -0.035 0.000 2.356 155 S HA -0.155 4.300 4.470 -0.025 0.000 0.223 155 S C 1.992 176.577 174.600 -0.025 0.000 1.032 155 S CA 1.592 59.782 58.200 -0.018 0.000 1.005 155 S CB -0.642 62.532 63.200 -0.042 0.000 0.867 155 S HN 0.509 nan 8.310 nan 0.000 0.449 156 I N 1.808 122.339 120.570 -0.064 0.000 2.179 156 I HA -0.130 4.025 4.170 -0.025 0.000 0.242 156 I C 2.905 178.938 176.117 -0.139 0.000 1.088 156 I CA 1.499 62.755 61.300 -0.073 0.000 1.357 156 I CB -0.323 37.634 38.000 -0.072 0.000 1.051 156 I HN 0.288 nan 8.210 nan 0.000 0.409 157 E N 0.549 120.651 120.200 -0.164 0.000 2.107 157 E HA -0.141 4.194 4.350 -0.025 0.000 0.191 157 E C 2.339 178.807 176.600 -0.220 0.000 0.982 157 E CA 1.506 57.738 56.400 -0.281 0.000 0.809 157 E CB -0.341 28.961 29.700 -0.663 0.000 0.756 157 E HN 0.517 nan 8.360 nan 0.000 0.459 158 S N 0.519 116.159 115.700 -0.101 0.000 2.370 158 S HA -0.144 4.311 4.470 -0.025 0.000 0.226 158 S C 2.254 176.921 174.600 0.112 0.000 1.033 158 S CA 1.548 59.794 58.200 0.076 0.000 1.011 158 S CB -0.939 62.350 63.200 0.148 0.000 0.852 158 S HN 0.265 nan 8.310 nan 0.000 0.457 159 G N 2.955 111.784 108.800 0.048 0.000 2.421 159 G HA2 -0.211 3.734 3.960 -0.025 0.000 0.216 159 G HA3 -0.211 3.734 3.960 -0.025 0.000 0.216 159 G C 1.625 176.592 174.900 0.112 0.000 1.171 159 G CA 0.748 45.886 45.100 0.063 0.000 0.775 159 G HN 0.794 nan 8.290 nan 0.000 0.543 160 R N -0.089 120.432 120.500 0.034 0.000 2.319 160 R HA 0.369 4.693 4.340 -0.025 0.000 0.204 160 R C 1.929 178.227 176.300 -0.004 0.000 0.954 160 R CA 0.148 56.243 56.100 -0.009 0.000 1.066 160 R CB -0.310 29.808 30.300 -0.303 0.000 0.991 160 R HN 0.286 nan 8.270 nan 0.000 0.486 161 M N 0.955 120.597 119.600 0.069 0.000 2.279 161 M HA -0.075 4.390 4.480 -0.025 0.000 0.264 161 M C 1.326 177.687 176.300 0.102 0.000 1.062 161 M CA 2.175 57.555 55.300 0.133 0.000 1.099 161 M CB 0.037 32.778 32.600 0.235 0.000 1.394 161 M HN 0.450 nan 8.290 nan 0.000 0.426 162 T N -5.462 109.157 114.554 0.110 0.000 2.966 162 T HA 0.099 4.433 4.350 -0.025 0.000 0.254 162 T C 0.146 174.815 174.700 -0.052 0.000 0.961 162 T CA -0.176 61.961 62.100 0.061 0.000 0.915 162 T CB 0.035 68.962 68.868 0.098 0.000 1.186 162 T HN 0.253 nan 8.240 nan 0.000 0.505 163 H N 1.127 120.210 119.070 0.023 0.000 2.541 163 H HA 0.394 4.935 4.556 -0.026 0.000 0.246 163 H C -1.054 174.366 175.328 0.153 0.000 1.341 163 H CA -0.675 55.397 56.048 0.040 0.000 1.469 163 H CB -0.075 29.696 29.762 0.016 0.000 1.472 163 H HN 0.461 nan 8.280 nan 0.000 0.503 164 H N 3.068 122.163 119.070 0.043 0.000 2.820 164 H HA 0.178 4.718 4.556 -0.026 0.000 0.248 164 H C -0.636 174.655 175.328 -0.061 0.000 1.714 164 H CA -0.257 55.845 56.048 0.090 0.000 1.334 164 H CB -0.121 29.620 29.762 -0.035 0.000 1.693 164 H HN 0.550 nan 8.280 nan 0.000 0.548 165 H N 4.663 123.854 119.070 0.203 0.000 3.137 165 H HA 0.083 4.624 4.556 -0.025 0.000 0.336 165 H C -2.464 172.670 175.328 -0.324 0.000 1.055 165 H CA -1.819 54.161 56.048 -0.113 0.000 1.349 165 H CB 2.200 31.720 29.762 -0.402 0.000 1.939 165 H HN 0.361 nan 8.280 nan 0.000 0.487 166 P HA -0.153 nan 4.420 nan 0.000 0.216 166 P C 1.247 178.169 177.300 -0.629 0.000 1.150 166 P CA 1.545 64.023 63.100 -1.036 0.000 0.843 166 P CB 0.130 31.533 31.700 -0.494 0.000 0.787 167 T N -0.813 113.772 114.554 0.052 0.000 2.788 167 T HA -0.068 4.267 4.350 -0.025 0.000 0.268 167 T C 2.073 176.763 174.700 -0.018 0.000 1.044 167 T CA 1.765 63.929 62.100 0.106 0.000 1.139 167 T CB -1.033 67.855 68.868 0.033 0.000 0.867 167 T HN 0.237 nan 8.240 nan 0.000 0.454 168 G N 1.103 109.847 108.800 -0.093 0.000 2.424 168 G HA2 -0.160 3.784 3.960 -0.025 0.000 0.214 168 G HA3 -0.160 3.784 3.960 -0.025 0.000 0.214 168 G C 1.422 176.260 174.900 -0.103 0.000 1.202 168 G CA 0.818 45.888 45.100 -0.050 0.000 0.793 168 G HN 0.690 nan 8.290 nan 0.000 0.534 169 Y N 0.432 120.709 120.300 -0.039 0.000 2.457 169 Y HA 0.325 4.860 4.550 -0.025 0.000 0.292 169 Y C 2.194 177.962 175.900 -0.219 0.000 1.125 169 Y CA 0.089 58.132 58.100 -0.095 0.000 1.254 169 Y CB -0.593 37.849 38.460 -0.030 0.000 1.012 169 Y HN 0.089 nan 8.280 nan 0.000 0.555 170 L N 0.729 121.620 121.223 -0.553 0.000 2.275 170 L HA -0.011 4.314 4.340 -0.025 0.000 0.215 170 L C 2.641 179.146 176.870 -0.608 0.000 1.119 170 L CA 0.994 55.325 54.840 -0.849 0.000 0.790 170 L CB -0.838 40.112 42.059 -1.848 0.000 0.919 170 L HN 0.514 nan 8.230 nan 0.000 0.443 171 G N -0.177 108.491 108.800 -0.221 0.000 2.408 171 G HA2 -0.221 3.724 3.960 -0.025 0.000 0.217 171 G HA3 -0.221 3.724 3.960 -0.025 0.000 0.217 171 G C 1.806 176.671 174.900 -0.058 0.000 1.150 171 G CA 0.756 45.883 45.100 0.044 0.000 0.776 171 G HN 0.443 nan 8.290 nan 0.000 0.542 172 A N 0.601 123.368 122.820 -0.088 0.000 1.877 172 A HA 0.019 4.324 4.320 -0.025 0.000 0.216 172 A C 2.354 179.885 177.584 -0.088 0.000 1.186 172 A CA 1.737 53.733 52.037 -0.069 0.000 0.620 172 A CB -0.531 18.451 19.000 -0.030 0.000 0.822 172 A HN 0.454 nan 8.150 nan 0.000 0.443 173 L N -0.035 121.114 121.223 -0.123 0.000 1.990 173 L HA -0.157 4.168 4.340 -0.025 0.000 0.213 173 L C 2.688 179.405 176.870 -0.254 0.000 1.072 173 L CA 2.491 57.230 54.840 -0.167 0.000 0.755 173 L CB -0.969 40.981 42.059 -0.182 0.000 0.889 173 L HN 0.364 nan 8.230 nan 0.000 0.432 174 A N -1.560 121.073 122.820 -0.311 0.000 1.908 174 A HA -0.217 4.088 4.320 -0.025 0.000 0.218 174 A C 2.401 179.724 177.584 -0.435 0.000 1.181 174 A CA 2.177 53.867 52.037 -0.579 0.000 0.627 174 A CB -1.057 17.640 19.000 -0.505 0.000 0.818 174 A HN 0.561 nan 8.150 nan 0.000 0.445 175 S N -0.441 115.210 115.700 -0.083 0.000 2.368 175 S HA 0.002 4.457 4.470 -0.025 0.000 0.225 175 S C 2.285 176.980 174.600 0.158 0.000 1.030 175 S CA 1.190 59.491 58.200 0.168 0.000 0.999 175 S CB -0.396 62.806 63.200 0.004 0.000 0.844 175 S HN 0.794 nan 8.310 nan 0.000 0.459 176 A N 1.122 123.931 122.820 -0.017 0.000 1.872 176 A HA 0.063 4.368 4.320 -0.025 0.000 0.214 176 A C 2.100 179.594 177.584 -0.151 0.000 1.187 176 A CA 1.069 53.085 52.037 -0.036 0.000 0.614 176 A CB -0.701 18.276 19.000 -0.039 0.000 0.826 176 A HN 0.402 nan 8.150 nan 0.000 0.442 177 L N -1.192 119.862 121.223 -0.281 0.000 1.994 177 L HA -0.091 4.233 4.340 -0.025 0.000 0.208 177 L C 2.112 178.557 176.870 -0.708 0.000 1.071 177 L CA 2.001 56.543 54.840 -0.498 0.000 0.745 177 L CB -0.761 40.993 42.059 -0.508 0.000 0.892 177 L HN 0.331 nan 8.230 nan 0.000 0.431 178 F N -0.153 119.282 119.950 -0.857 0.000 2.216 178 F HA -0.139 4.373 4.527 -0.025 0.000 0.300 178 F C 2.515 177.591 175.800 -1.206 0.000 1.085 178 F CA 1.350 58.547 58.000 -1.339 0.000 1.326 178 F CB -1.905 36.127 39.000 -1.614 0.000 1.027 178 F HN 0.133 nan 8.300 nan 0.000 0.497 179 T N 0.097 114.447 114.554 -0.339 0.000 2.708 179 T HA -0.146 4.189 4.350 -0.025 0.000 0.266 179 T C 2.349 176.914 174.700 -0.225 0.000 1.037 179 T CA 1.410 63.440 62.100 -0.115 0.000 1.146 179 T CB -0.628 68.297 68.868 0.095 0.000 0.865 179 T HN 0.251 nan 8.240 nan 0.000 0.435 180 A N 0.785 123.446 122.820 -0.266 0.000 1.908 180 A HA -0.113 4.192 4.320 -0.025 0.000 0.218 180 A C 2.086 179.578 177.584 -0.153 0.000 1.181 180 A CA 1.396 53.310 52.037 -0.205 0.000 0.627 180 A CB -1.003 17.871 19.000 -0.210 0.000 0.818 180 A HN 0.483 nan 8.150 nan 0.000 0.445 181 Y N -0.155 119.902 120.300 -0.405 0.000 2.165 181 Y HA -0.126 4.409 4.550 -0.025 0.000 0.286 181 Y C 2.994 178.695 175.900 -0.331 0.000 1.155 181 Y CA 0.346 58.154 58.100 -0.487 0.000 1.164 181 Y CB -1.286 36.516 38.460 -1.097 0.000 0.978 181 Y HN 0.345 nan 8.280 nan 0.000 0.513 182 A N -0.373 122.285 122.820 -0.270 0.000 1.902 182 A HA -0.128 4.177 4.320 -0.025 0.000 0.217 182 A C 2.517 180.106 177.584 0.008 0.000 1.181 182 A CA 1.883 53.922 52.037 0.003 0.000 0.623 182 A CB -1.177 17.833 19.000 0.017 0.000 0.818 182 A HN 0.233 nan 8.150 nan 0.000 0.443 183 V N 1.269 121.164 119.914 -0.032 0.000 2.392 183 V HA -0.224 3.881 4.120 -0.025 0.000 0.249 183 V C 1.534 177.643 176.094 0.026 0.000 1.059 183 V CA 1.955 64.264 62.300 0.015 0.000 1.051 183 V CB -0.825 31.004 31.823 0.009 0.000 0.658 183 V HN 0.582 nan 8.190 nan 0.000 0.455 184 N N -0.315 118.395 118.700 0.017 0.000 2.370 184 N HA 0.028 4.753 4.740 -0.025 0.000 0.198 184 N C 0.736 176.270 175.510 0.039 0.000 1.156 184 N CA 0.600 53.666 53.050 0.027 0.000 0.839 184 N CB 0.517 39.028 38.487 0.039 0.000 0.989 184 N HN 0.435 nan 8.380 nan 0.000 0.468 185 S N 0.404 116.132 115.700 0.047 0.000 3.587 185 S HA -0.243 4.212 4.470 -0.025 0.000 0.337 185 S C 0.416 175.061 174.600 0.075 0.000 1.119 185 S CA 0.435 58.661 58.200 0.044 0.000 0.976 185 S CB -1.340 61.865 63.200 0.008 0.000 0.922 185 S HN 0.596 nan 8.310 nan 0.000 0.503 186 R N 1.735 122.318 120.500 0.138 0.000 2.347 186 R HA 0.287 4.612 4.340 -0.025 0.000 0.304 186 R C -2.774 173.671 176.300 0.240 0.000 1.072 186 R CA -1.623 54.562 56.100 0.141 0.000 0.980 186 R CB 0.356 30.689 30.300 0.054 0.000 0.986 186 R HN -0.032 nan 8.270 nan 0.000 0.448 187 P HA 0.013 nan 4.420 nan 0.000 0.261 187 P C -2.268 174.829 177.300 -0.338 0.000 1.183 187 P CA -0.979 62.071 63.100 -0.084 0.000 0.761 187 P CB 0.650 32.303 31.700 -0.079 0.000 0.785 188 P HA -0.195 nan 4.420 nan 0.000 0.217 188 P C 1.219 178.048 177.300 -0.786 0.000 1.148 188 P CA 1.151 63.271 63.100 -1.634 0.000 0.828 188 P CB -0.379 30.628 31.700 -1.154 0.000 0.783 189 L N -2.260 118.732 121.223 -0.384 0.000 2.353 189 L HA -0.095 4.230 4.340 -0.025 0.000 0.220 189 L C 1.800 178.630 176.870 -0.067 0.000 1.133 189 L CA 1.689 56.426 54.840 -0.172 0.000 0.798 189 L CB -1.821 40.159 42.059 -0.132 0.000 0.922 189 L HN -0.034 nan 8.230 nan 0.000 0.445 190 Q N -1.481 118.258 119.800 -0.103 0.000 2.424 190 Q HA -0.035 4.290 4.340 -0.025 0.000 0.204 190 Q C 1.643 177.666 176.000 0.040 0.000 0.933 190 Q CA 0.443 56.232 55.803 -0.024 0.000 0.929 190 Q CB -0.091 28.611 28.738 -0.060 0.000 1.037 190 Q HN 0.622 nan 8.270 nan 0.000 0.511 191 W N 0.454 121.601 121.300 -0.255 0.000 2.381 191 W HA 0.029 4.674 4.660 -0.026 0.000 0.301 191 W C 2.199 178.506 176.519 -0.354 0.000 1.205 191 W CA 1.080 58.088 57.345 -0.562 0.000 1.285 191 W CB -1.262 27.410 29.460 -1.314 0.000 1.133 191 W HN 0.189 nan 8.180 nan 0.000 0.521 192 G N 0.531 109.399 108.800 0.115 0.000 2.446 192 G HA2 -0.321 3.624 3.960 -0.025 0.000 0.217 192 G HA3 -0.321 3.624 3.960 -0.025 0.000 0.217 192 G C 1.698 176.772 174.900 0.290 0.000 1.168 192 G CA 1.446 46.766 45.100 0.367 0.000 0.771 192 G HN 0.230 nan 8.290 nan 0.000 0.551 193 K N 0.668 121.199 120.400 0.217 0.000 2.074 193 K HA -0.099 4.206 4.320 -0.025 0.000 0.209 193 K C 2.636 179.331 176.600 0.158 0.000 1.048 193 K CA 1.662 58.044 56.287 0.159 0.000 0.926 193 K CB -0.784 31.776 32.500 0.100 0.000 0.713 193 K HN 0.252 nan 8.250 nan 0.000 0.444 194 G N 1.896 110.792 108.800 0.161 0.000 2.446 194 G HA2 -0.277 3.668 3.960 -0.025 0.000 0.217 194 G HA3 -0.277 3.668 3.960 -0.025 0.000 0.217 194 G C 1.473 176.549 174.900 0.295 0.000 1.168 194 G CA 0.946 46.193 45.100 0.245 0.000 0.771 194 G HN 0.347 nan 8.290 nan 0.000 0.551 195 L N 0.325 121.734 121.223 0.310 0.000 2.017 195 L HA -0.011 4.314 4.340 -0.025 0.000 0.208 195 L C 2.739 179.674 176.870 0.109 0.000 1.073 195 L CA 1.757 56.680 54.840 0.140 0.000 0.745 195 L CB -0.394 41.637 42.059 -0.047 0.000 0.894 195 L HN 0.094 nan 8.230 nan 0.000 0.432 196 M N -0.488 119.198 119.600 0.143 0.000 2.108 196 M HA -0.206 4.259 4.480 -0.025 0.000 0.261 196 M C 2.169 178.565 176.300 0.159 0.000 1.066 196 M CA 1.600 56.999 55.300 0.165 0.000 1.107 196 M CB -1.400 31.310 32.600 0.183 0.000 1.356 196 M HN 0.384 nan 8.290 nan 0.000 0.406 197 E N -0.178 120.110 120.200 0.148 0.000 2.204 197 E HA -0.090 4.244 4.350 -0.025 0.000 0.194 197 E C 2.064 178.743 176.600 0.132 0.000 0.989 197 E CA 0.832 57.311 56.400 0.132 0.000 0.824 197 E CB -0.068 29.704 29.700 0.122 0.000 0.756 197 E HN 0.497 nan 8.360 nan 0.000 0.477 198 L N 0.553 121.857 121.223 0.134 0.000 2.529 198 L HA 0.031 4.356 4.340 -0.025 0.000 0.223 198 L C 2.177 179.133 176.870 0.143 0.000 1.113 198 L CA -0.067 54.843 54.840 0.115 0.000 0.861 198 L CB 0.015 42.124 42.059 0.084 0.000 1.012 198 L HN 0.116 nan 8.230 nan 0.000 0.461 199 L N 0.453 121.786 121.223 0.183 0.000 2.043 199 L HA -0.189 4.136 4.340 -0.025 0.000 0.212 199 L C -0.280 176.808 176.870 0.364 0.000 1.075 199 L CA 1.592 56.614 54.840 0.303 0.000 0.752 199 L CB -1.700 40.568 42.059 0.349 0.000 0.891 199 L HN 0.245 nan 8.230 nan 0.000 0.432 200 P HA -0.145 nan 4.420 nan 0.000 0.218 200 P C 1.276 178.639 177.300 0.104 0.000 1.149 200 P CA 1.084 64.266 63.100 0.136 0.000 0.817 200 P CB 0.024 31.783 31.700 0.099 0.000 0.785 201 E N -0.386 119.888 120.200 0.123 0.000 2.152 201 E HA -0.063 4.272 4.350 -0.025 0.000 0.192 201 E C 2.053 178.745 176.600 0.154 0.000 0.983 201 E CA 1.142 57.605 56.400 0.105 0.000 0.818 201 E CB -0.901 28.844 29.700 0.076 0.000 0.758 201 E HN 0.170 nan 8.360 nan 0.000 0.467 202 A N 1.925 124.879 122.820 0.223 0.000 1.902 202 A HA -0.212 4.093 4.320 -0.025 0.000 0.217 202 A C 2.180 179.988 177.584 0.373 0.000 1.181 202 A CA 1.794 54.036 52.037 0.342 0.000 0.623 202 A CB -0.412 18.831 19.000 0.404 0.000 0.818 202 A HN 0.147 nan 8.150 nan 0.000 0.443 203 K N -0.032 120.471 120.400 0.173 0.000 2.026 203 K HA -0.184 4.120 4.320 -0.025 0.000 0.208 203 K C 2.030 178.551 176.600 -0.131 0.000 1.048 203 K CA 1.730 57.819 56.287 -0.331 0.000 0.929 203 K CB -0.203 31.868 32.500 -0.714 0.000 0.713 203 K HN 0.450 nan 8.250 nan 0.000 0.439 204 K N -0.390 119.992 120.400 -0.030 0.000 2.044 204 K HA -0.237 4.068 4.320 -0.025 0.000 0.210 204 K C 2.193 178.811 176.600 0.029 0.000 1.049 204 K CA 1.967 58.249 56.287 -0.008 0.000 0.927 204 K CB -0.410 32.109 32.500 0.032 0.000 0.713 204 K HN 0.248 nan 8.250 nan 0.000 0.443 205 Y N 1.669 121.977 120.300 0.013 0.000 2.145 205 Y HA -0.221 4.313 4.550 -0.026 0.000 0.286 205 Y C 1.956 177.881 175.900 0.041 0.000 1.145 205 Y CA 1.257 59.375 58.100 0.030 0.000 1.148 205 Y CB -0.134 38.350 38.460 0.041 0.000 0.981 205 Y HN -0.060 nan 8.280 nan 0.000 0.507 206 I N -0.624 119.899 120.570 -0.079 0.000 2.208 206 I HA -0.271 3.884 4.170 -0.025 0.000 0.245 206 I C 2.407 178.442 176.117 -0.136 0.000 1.097 206 I CA 1.238 62.479 61.300 -0.098 0.000 1.363 206 I CB -1.339 36.767 38.000 0.176 0.000 1.051 206 I HN 0.187 nan 8.210 nan 0.000 0.413 207 V N 1.529 121.364 119.914 -0.132 0.000 2.261 207 V HA -0.306 3.799 4.120 -0.025 0.000 0.246 207 V C 2.618 178.624 176.094 -0.145 0.000 1.047 207 V CA 2.249 64.473 62.300 -0.126 0.000 1.015 207 V CB -0.910 30.840 31.823 -0.122 0.000 0.642 207 V HN 0.528 nan 8.190 nan 0.000 0.446 208 Q N 0.460 120.163 119.800 -0.162 0.000 2.167 208 Q HA -0.149 4.176 4.340 -0.025 0.000 0.202 208 Q C 2.132 178.018 176.000 -0.190 0.000 0.970 208 Q CA 2.331 58.046 55.803 -0.147 0.000 0.855 208 Q CB -0.960 27.723 28.738 -0.091 0.000 0.911 208 Q HN 0.506 nan 8.270 nan 0.000 0.438 209 S N -0.211 115.303 115.700 -0.309 0.000 2.368 209 S HA 0.024 4.479 4.470 -0.025 0.000 0.225 209 S C 1.580 176.079 174.600 -0.168 0.000 1.030 209 S CA 1.774 59.832 58.200 -0.237 0.000 0.999 209 S CB -0.892 62.066 63.200 -0.403 0.000 0.844 209 S HN 1.041 nan 8.310 nan 0.000 0.459 210 G N -0.929 107.758 108.800 -0.187 0.000 2.157 210 G HA2 -0.220 3.724 3.960 -0.025 0.000 0.239 210 G HA3 -0.220 3.724 3.960 -0.025 0.000 0.239 210 G C -0.188 174.470 174.900 -0.403 0.000 0.982 210 G CA 0.264 45.188 45.100 -0.294 0.000 0.650 210 G HN 0.545 nan 8.290 nan 0.000 0.527 211 Y N -0.169 120.124 120.300 -0.012 0.000 2.367 211 Y HA 0.542 5.077 4.550 -0.025 0.000 0.342 211 Y C 1.102 177.131 175.900 0.215 0.000 0.979 211 Y CA -0.930 57.214 58.100 0.074 0.000 1.161 211 Y CB 0.315 38.940 38.460 0.275 0.000 1.155 211 Y HN 0.214 nan 8.280 nan 0.000 0.503 212 F N 1.117 121.144 119.950 0.127 0.000 2.943 212 F HA -0.302 4.210 4.527 -0.024 0.000 0.258 212 F C 0.989 176.788 175.800 -0.001 0.000 0.995 212 F CA 0.163 58.179 58.000 0.027 0.000 0.896 212 F CB -1.805 37.192 39.000 -0.005 0.000 0.821 212 F HN 0.340 nan 8.300 nan 0.000 0.828 213 V N -0.508 119.433 119.914 0.046 0.000 2.307 213 V HA -0.274 3.831 4.120 -0.025 0.000 0.245 213 V C 2.270 178.364 176.094 -0.001 0.000 1.045 213 V CA 2.470 64.784 62.300 0.024 0.000 1.024 213 V CB -0.277 31.517 31.823 -0.049 0.000 0.651 213 V HN 0.645 nan 8.190 nan 0.000 0.449 214 E N -0.050 120.126 120.200 -0.038 0.000 2.058 214 E HA -0.286 4.048 4.350 -0.025 0.000 0.194 214 E C 2.170 178.718 176.600 -0.087 0.000 0.997 214 E CA 1.786 58.153 56.400 -0.054 0.000 0.801 214 E CB 0.022 29.688 29.700 -0.057 0.000 0.746 214 E HN 0.689 nan 8.360 nan 0.000 0.450 215 E N 0.421 120.509 120.200 -0.187 0.000 2.077 215 E HA -0.165 4.170 4.350 -0.025 0.000 0.193 215 E C 1.777 178.132 176.600 -0.408 0.000 0.989 215 E CA 1.495 57.575 56.400 -0.534 0.000 0.800 215 E CB -0.207 28.752 29.700 -1.236 0.000 0.746 215 E HN 0.282 nan 8.360 nan 0.000 0.452 216 N N 0.022 118.661 118.700 -0.101 0.000 2.084 216 N HA -0.107 4.618 4.740 -0.025 0.000 0.190 216 N C 1.614 177.325 175.510 0.334 0.000 1.030 216 N CA 0.948 54.167 53.050 0.281 0.000 0.849 216 N CB -0.101 38.673 38.487 0.478 0.000 1.012 216 N HN 0.044 nan 8.380 nan 0.000 0.423 217 L N 0.539 121.858 121.223 0.161 0.000 2.083 217 L HA -0.199 4.126 4.340 -0.025 0.000 0.209 217 L C 2.492 179.447 176.870 0.142 0.000 1.083 217 L CA 1.142 56.045 54.840 0.106 0.000 0.752 217 L CB -0.449 41.593 42.059 -0.029 0.000 0.899 217 L HN 0.362 nan 8.230 nan 0.000 0.433 218 Q N -0.777 119.062 119.800 0.065 0.000 2.291 218 Q HA -0.172 4.153 4.340 -0.025 0.000 0.205 218 Q C 1.571 177.502 176.000 -0.115 0.000 0.970 218 Q CA 1.109 56.891 55.803 -0.034 0.000 0.876 218 Q CB 0.181 28.854 28.738 -0.108 0.000 0.935 218 Q HN 0.576 nan 8.270 nan 0.000 0.455 219 H N -1.709 117.436 119.070 0.124 0.000 2.652 219 H HA -0.028 4.513 4.556 -0.026 0.000 0.274 219 H C 0.896 176.367 175.328 0.238 0.000 1.021 219 H CA -0.292 55.842 56.048 0.142 0.000 1.187 219 H CB 0.126 29.863 29.762 -0.041 0.000 1.505 219 H HN 0.454 nan 8.280 nan 0.000 0.530 220 W N 2.654 124.052 121.300 0.162 0.000 2.388 220 W HA -0.176 4.469 4.660 -0.025 0.000 0.294 220 W C 1.936 178.585 176.519 0.217 0.000 1.212 220 W CA 1.930 59.378 57.345 0.171 0.000 1.271 220 W CB 0.162 29.701 29.460 0.131 0.000 1.126 220 W HN 0.169 nan 8.180 nan 0.000 0.535 221 S N -1.075 114.853 115.700 0.381 0.000 2.453 221 S HA -0.251 4.204 4.470 -0.025 0.000 0.231 221 S C 1.616 176.355 174.600 0.231 0.000 1.005 221 S CA 0.959 59.336 58.200 0.295 0.000 0.949 221 S CB -1.236 62.104 63.200 0.234 0.000 0.774 221 S HN 0.385 nan 8.310 nan 0.000 0.510 222 Y N 1.695 122.090 120.300 0.159 0.000 2.089 222 Y HA -0.103 4.432 4.550 -0.025 0.000 0.282 222 Y C 2.023 177.986 175.900 0.105 0.000 1.139 222 Y CA 1.738 59.912 58.100 0.123 0.000 1.123 222 Y CB -0.762 37.785 38.460 0.144 0.000 0.980 222 Y HN 0.270 nan 8.280 nan 0.000 0.493 223 F N 1.087 121.101 119.950 0.107 0.000 2.065 223 F HA -0.334 4.177 4.527 -0.026 0.000 0.298 223 F C 2.696 178.549 175.800 0.088 0.000 1.112 223 F CA 2.478 60.515 58.000 0.062 0.000 1.212 223 F CB -0.630 38.329 39.000 -0.069 0.000 0.975 223 F HN 0.215 nan 8.300 nan 0.000 0.476 224 Q N -0.619 119.338 119.800 0.262 0.000 2.079 224 Q HA -0.177 4.147 4.340 -0.025 0.000 0.200 224 Q C 2.009 178.105 176.000 0.159 0.000 0.974 224 Q CA 2.198 58.149 55.803 0.247 0.000 0.840 224 Q CB -0.215 28.688 28.738 0.276 0.000 0.898 224 Q HN 0.414 nan 8.270 nan 0.000 0.430 225 T N 1.165 115.766 114.554 0.078 0.000 2.746 225 T HA -0.105 4.230 4.350 -0.025 0.000 0.267 225 T C 1.666 176.343 174.700 -0.039 0.000 1.039 225 T CA 1.103 63.217 62.100 0.024 0.000 1.142 225 T CB -0.021 68.843 68.868 -0.008 0.000 0.866 225 T HN 0.174 nan 8.240 nan 0.000 0.444 226 K N 0.247 120.535 120.400 -0.186 0.000 2.057 226 K HA -0.059 4.246 4.320 -0.025 0.000 0.207 226 K C 1.991 178.531 176.600 -0.100 0.000 1.049 226 K CA 1.097 57.252 56.287 -0.219 0.000 0.931 226 K CB -0.529 31.733 32.500 -0.397 0.000 0.714 226 K HN 0.483 nan 8.250 nan 0.000 0.440 227 W N 1.979 123.188 121.300 -0.152 0.000 2.358 227 W HA -0.117 4.528 4.660 -0.025 0.000 0.303 227 W C 2.228 178.818 176.519 0.118 0.000 1.208 227 W CA 1.116 58.449 57.345 -0.020 0.000 1.274 227 W CB -0.206 29.160 29.460 -0.157 0.000 1.138 227 W HN 0.248 nan 8.180 nan 0.000 0.515 228 E N -0.143 120.228 120.200 0.285 0.000 2.085 228 E HA -0.235 4.099 4.350 -0.025 0.000 0.194 228 E C 1.852 178.539 176.600 0.144 0.000 0.994 228 E CA 1.416 57.942 56.400 0.209 0.000 0.801 228 E CB -0.370 29.422 29.700 0.152 0.000 0.743 228 E HN 0.240 nan 8.360 nan 0.000 0.453 229 N N 0.119 118.882 118.700 0.105 0.000 2.142 229 N HA -0.174 4.551 4.740 -0.025 0.000 0.186 229 N C 1.623 177.177 175.510 0.073 0.000 1.023 229 N CA 0.910 54.001 53.050 0.068 0.000 0.852 229 N CB -0.487 38.028 38.487 0.047 0.000 0.998 229 N HN 0.259 nan 8.380 nan 0.000 0.424 230 Y N 1.696 121.992 120.300 -0.007 0.000 2.145 230 Y HA -0.083 4.452 4.550 -0.025 0.000 0.286 230 Y C 2.069 177.987 175.900 0.031 0.000 1.145 230 Y CA 1.400 59.497 58.100 -0.006 0.000 1.148 230 Y CB -0.491 37.871 38.460 -0.162 0.000 0.981 230 Y HN -0.038 nan 8.280 nan 0.000 0.507 231 L N 0.106 121.297 121.223 -0.053 0.000 2.056 231 L HA -0.213 4.112 4.340 -0.025 0.000 0.207 231 L C 2.451 179.230 176.870 -0.151 0.000 1.078 231 L CA 1.693 56.476 54.840 -0.095 0.000 0.749 231 L CB -0.556 41.632 42.059 0.214 0.000 0.901 231 L HN 0.140 nan 8.230 nan 0.000 0.433 232 K N -0.074 120.283 120.400 -0.071 0.000 2.057 232 K HA -0.208 4.097 4.320 -0.025 0.000 0.207 232 K C 2.045 178.559 176.600 -0.144 0.000 1.049 232 K CA 1.198 57.440 56.287 -0.076 0.000 0.931 232 K CB -0.312 32.173 32.500 -0.024 0.000 0.714 232 K HN 0.069 nan 8.250 nan 0.000 0.440 233 L N 1.380 122.496 121.223 -0.177 0.000 2.042 233 L HA -0.177 4.147 4.340 -0.025 0.000 0.210 233 L C 1.852 178.516 176.870 -0.342 0.000 1.076 233 L CA 1.758 56.467 54.840 -0.219 0.000 0.749 233 L CB -0.143 41.813 42.059 -0.172 0.000 0.893 233 L HN 0.033 nan 8.230 nan 0.000 0.432 234 R N 0.124 120.334 120.500 -0.483 0.000 2.307 234 R HA 0.185 4.510 4.340 -0.025 0.000 0.199 234 R C 1.317 177.383 176.300 -0.390 0.000 1.000 234 R CA 0.721 56.482 56.100 -0.564 0.000 1.023 234 R CB -0.794 29.054 30.300 -0.753 0.000 0.908 234 R HN 0.601 nan 8.270 nan 0.000 0.473 235 G N 2.025 110.664 108.800 -0.268 0.000 2.160 235 G HA2 -0.246 3.698 3.960 -0.025 0.000 0.251 235 G HA3 -0.246 3.698 3.960 -0.025 0.000 0.251 235 G C 0.525 175.342 174.900 -0.138 0.000 1.008 235 G CA 0.536 45.529 45.100 -0.178 0.000 0.724 235 G HN 0.527 nan 8.290 nan 0.000 0.514 236 I N -2.823 117.669 120.570 -0.131 0.000 3.833 236 I HA 0.524 4.679 4.170 -0.025 0.000 0.328 236 I C 1.710 177.840 176.117 0.022 0.000 1.554 236 I CA -0.544 60.720 61.300 -0.060 0.000 1.116 236 I CB 0.064 38.023 38.000 -0.069 0.000 1.182 236 I HN 0.044 nan 8.210 nan 0.000 0.459 237 L N 2.955 124.189 121.223 0.018 0.000 2.043 237 L HA -0.196 4.129 4.340 -0.025 0.000 0.212 237 L C 1.884 178.802 176.870 0.080 0.000 1.075 237 L CA 2.482 57.365 54.840 0.072 0.000 0.752 237 L CB -0.472 41.619 42.059 0.053 0.000 0.891 237 L HN 0.663 nan 8.230 nan 0.000 0.432 238 D N -1.854 118.574 120.400 0.046 0.000 2.340 238 D HA 0.162 4.787 4.640 -0.025 0.000 0.217 238 D C 1.484 177.804 176.300 0.034 0.000 1.081 238 D CA 0.536 54.562 54.000 0.043 0.000 0.842 238 D CB -0.321 40.495 40.800 0.027 0.000 0.934 238 D HN 0.377 nan 8.370 nan 0.000 0.511 239 G N 0.637 109.457 108.800 0.034 0.000 2.153 239 G HA2 -0.320 3.625 3.960 -0.025 0.000 0.252 239 G HA3 -0.320 3.625 3.960 -0.025 0.000 0.252 239 G C 0.314 175.208 174.900 -0.010 0.000 0.994 239 G CA 0.302 45.413 45.100 0.018 0.000 0.698 239 G HN 0.472 nan 8.290 nan 0.000 0.521 240 E N -0.400 119.791 120.200 -0.014 0.000 3.105 240 E HA 0.421 4.756 4.350 -0.025 0.000 0.198 240 E C -0.118 176.463 176.600 -0.031 0.000 0.976 240 E CA 0.365 56.752 56.400 -0.021 0.000 1.219 240 E CB 1.033 30.725 29.700 -0.013 0.000 1.081 240 E HN 0.233 nan 8.360 nan 0.000 0.464 241 S N 0.193 115.867 115.700 -0.043 0.000 2.537 241 S HA 0.650 5.105 4.470 -0.025 0.000 0.270 241 S C -1.154 173.404 174.600 -0.071 0.000 1.142 241 S CA -0.577 57.590 58.200 -0.055 0.000 0.870 241 S CB 1.369 64.532 63.200 -0.062 0.000 1.112 241 S HN 0.227 nan 8.310 nan 0.000 0.466 242 A N 4.364 127.143 122.820 -0.068 0.000 2.407 242 A HA 0.632 4.937 4.320 -0.025 0.000 0.248 242 A C -2.323 175.192 177.584 -0.114 0.000 1.082 242 A CA -1.012 50.981 52.037 -0.074 0.000 0.785 242 A CB -0.463 18.511 19.000 -0.044 0.000 1.020 242 A HN 0.628 nan 8.150 nan 0.000 0.489 243 P HA 0.209 nan 4.420 nan 0.000 0.272 243 P C -0.502 176.611 177.300 -0.311 0.000 1.223 243 P CA 0.152 63.069 63.100 -0.304 0.000 0.784 243 P CB 0.563 32.021 31.700 -0.404 0.000 0.923 244 T N 2.584 116.866 114.554 -0.454 0.000 2.792 244 T HA 0.502 4.837 4.350 -0.025 0.000 0.280 244 T C -0.281 174.073 174.700 -0.576 0.000 0.990 244 T CA -0.030 61.863 62.100 -0.345 0.000 0.960 244 T CB 0.148 68.868 68.868 -0.246 0.000 0.939 244 T HN 0.114 nan 8.240 nan 0.000 0.439 245 F N 2.649 122.433 119.950 -0.276 0.000 2.440 245 F HA 0.543 5.055 4.527 -0.026 0.000 0.328 245 F C -1.700 173.852 175.800 -0.412 0.000 1.070 245 F CA -2.359 55.379 58.000 -0.438 0.000 1.011 245 F CB 0.387 39.145 39.000 -0.404 0.000 1.226 245 F HN 0.350 nan 8.300 nan 0.000 0.491 246 P HA 0.050 nan 4.420 nan 0.000 0.270 246 P C 0.524 177.761 177.300 -0.105 0.000 1.223 246 P CA -0.158 62.788 63.100 -0.255 0.000 0.785 246 P CB 0.663 32.175 31.700 -0.313 0.000 0.923 247 E N 0.972 121.137 120.200 -0.058 0.000 2.051 247 E HA -0.114 4.220 4.350 -0.025 0.000 0.192 247 E C 0.071 176.682 176.600 0.018 0.000 0.991 247 E CA 0.909 57.297 56.400 -0.019 0.000 0.799 247 E CB -0.026 29.660 29.700 -0.023 0.000 0.748 247 E HN 0.453 nan 8.360 nan 0.000 0.449 248 S N -0.532 115.189 115.700 0.035 0.000 2.461 248 S HA 0.372 4.826 4.470 -0.025 0.000 0.322 248 S C -0.725 173.979 174.600 0.174 0.000 1.063 248 S CA -0.869 57.368 58.200 0.061 0.000 1.120 248 S CB 0.915 64.130 63.200 0.025 0.000 0.968 248 S HN 0.246 nan 8.310 nan 0.000 0.467 249 F N 2.924 122.823 119.950 -0.086 0.000 2.505 249 F HA 0.487 4.999 4.527 -0.025 0.000 0.383 249 F C 0.707 176.432 175.800 -0.125 0.000 1.509 249 F CA -0.799 57.138 58.000 -0.106 0.000 1.101 249 F CB 0.422 39.367 39.000 -0.093 0.000 1.367 249 F HN 0.831 nan 8.300 nan 0.000 0.523 250 G N 0.264 108.978 108.800 -0.143 0.000 2.516 250 G HA2 0.315 4.260 3.960 -0.025 0.000 0.276 250 G HA3 0.315 4.260 3.960 -0.025 0.000 0.276 250 G C 0.966 175.651 174.900 -0.358 0.000 1.390 250 G CA -0.030 44.931 45.100 -0.231 0.000 1.050 250 G HN 0.036 nan 8.290 nan 0.000 0.519 251 V N 0.137 119.832 119.914 -0.366 0.000 2.295 251 V HA -0.172 3.933 4.120 -0.025 0.000 0.246 251 V C 2.827 178.724 176.094 -0.328 0.000 1.049 251 V CA 2.438 64.475 62.300 -0.438 0.000 1.024 251 V CB -0.627 30.833 31.823 -0.605 0.000 0.648 251 V HN 0.787 nan 8.190 nan 0.000 0.447 252 K N 0.047 120.303 120.400 -0.240 0.000 2.026 252 K HA -0.248 4.057 4.320 -0.025 0.000 0.208 252 K C 2.112 178.610 176.600 -0.171 0.000 1.048 252 K CA 1.949 58.138 56.287 -0.163 0.000 0.929 252 K CB -0.104 32.329 32.500 -0.111 0.000 0.713 252 K HN 0.476 nan 8.250 nan 0.000 0.439 253 E N 0.269 120.358 120.200 -0.186 0.000 2.077 253 E HA -0.152 4.183 4.350 -0.025 0.000 0.193 253 E C 2.041 178.478 176.600 -0.272 0.000 0.989 253 E CA 1.362 57.675 56.400 -0.144 0.000 0.800 253 E CB 0.000 29.665 29.700 -0.059 0.000 0.746 253 E HN 0.270 nan 8.360 nan 0.000 0.452 254 R N 0.580 120.715 120.500 -0.609 0.000 2.081 254 R HA -0.122 4.203 4.340 -0.025 0.000 0.235 254 R C 1.728 177.520 176.300 -0.847 0.000 1.131 254 R CA 1.357 56.895 56.100 -0.937 0.000 0.960 254 R CB -0.290 29.301 30.300 -1.182 0.000 0.856 254 R HN 0.175 nan 8.270 nan 0.000 0.436 255 D N 0.702 120.822 120.400 -0.467 0.000 2.116 255 D HA -0.214 4.411 4.640 -0.025 0.000 0.193 255 D C 1.919 178.156 176.300 -0.104 0.000 0.998 255 D CA 1.383 55.259 54.000 -0.206 0.000 0.836 255 D CB -0.134 40.630 40.800 -0.060 0.000 0.951 255 D HN 0.150 nan 8.370 nan 0.000 0.449 256 Q N -0.976 118.782 119.800 -0.070 0.000 2.084 256 Q HA -0.148 4.177 4.340 -0.025 0.000 0.202 256 Q C 1.993 178.049 176.000 0.093 0.000 0.978 256 Q CA 1.101 56.920 55.803 0.026 0.000 0.844 256 Q CB -0.372 28.389 28.738 0.038 0.000 0.898 256 Q HN 0.287 nan 8.270 nan 0.000 0.426 257 F N -0.309 119.603 119.950 -0.064 0.000 2.095 257 F HA -0.258 4.254 4.527 -0.025 0.000 0.298 257 F C 1.448 177.328 175.800 0.133 0.000 1.104 257 F CA 1.452 59.484 58.000 0.053 0.000 1.232 257 F CB -0.538 38.556 39.000 0.155 0.000 0.987 257 F HN 0.173 nan 8.300 nan 0.000 0.475 258 Y N 0.579 120.781 120.300 -0.163 0.000 2.181 258 Y HA -0.174 4.360 4.550 -0.027 0.000 0.288 258 Y C 2.801 178.575 175.900 -0.210 0.000 1.146 258 Y CA 1.417 59.323 58.100 -0.324 0.000 1.164 258 Y CB -1.869 36.423 38.460 -0.280 0.000 0.982 258 Y HN 0.044 nan 8.280 nan 0.000 0.515 259 T N -0.206 114.393 114.554 0.076 0.000 2.746 259 T HA -0.193 4.142 4.350 -0.025 0.000 0.267 259 T C 2.223 176.947 174.700 0.040 0.000 1.039 259 T CA 1.844 63.992 62.100 0.081 0.000 1.142 259 T CB -0.514 68.414 68.868 0.100 0.000 0.866 259 T HN 0.557 nan 8.240 nan 0.000 0.444 260 S N 1.627 117.333 115.700 0.010 0.000 2.399 260 S HA 0.002 4.457 4.470 -0.025 0.000 0.231 260 S C 2.020 176.597 174.600 -0.039 0.000 1.022 260 S CA 0.770 58.978 58.200 0.013 0.000 0.983 260 S CB -0.747 62.495 63.200 0.069 0.000 0.803 260 S HN 0.479 nan 8.310 nan 0.000 0.480 261 L N 2.167 123.284 121.223 -0.177 0.000 2.291 261 L HA 0.078 4.403 4.340 -0.025 0.000 0.214 261 L C 1.548 178.445 176.870 0.045 0.000 1.120 261 L CA 0.508 55.237 54.840 -0.185 0.000 0.799 261 L CB -0.656 41.136 42.059 -0.444 0.000 0.925 261 L HN 0.482 nan 8.230 nan 0.000 0.446 262 S N -1.970 113.776 115.700 0.077 0.000 2.601 262 S HA -0.005 4.450 4.470 -0.025 0.000 0.271 262 S C 0.802 175.617 174.600 0.358 0.000 1.305 262 S CA -0.497 57.819 58.200 0.195 0.000 1.022 262 S CB 0.847 64.136 63.200 0.149 0.000 0.940 262 S HN 0.223 nan 8.310 nan 0.000 0.525 263 Y N 2.560 123.053 120.300 0.322 0.000 2.163 263 Y HA -0.064 4.470 4.550 -0.027 0.000 0.288 263 Y C 2.046 178.032 175.900 0.143 0.000 1.136 263 Y CA 1.971 60.204 58.100 0.220 0.000 1.147 263 Y CB 0.011 38.543 38.460 0.119 0.000 0.987 263 Y HN 0.868 nan 8.280 nan 0.000 0.509 264 S N -2.301 113.501 115.700 0.169 0.000 3.053 264 S HA 0.478 4.932 4.470 -0.025 0.000 0.255 264 S C 0.746 175.427 174.600 0.134 0.000 0.976 264 S CA 0.071 58.308 58.200 0.062 0.000 1.159 264 S CB 0.599 63.883 63.200 0.140 0.000 1.110 264 S HN 0.760 nan 8.310 nan 0.000 0.633 265 G N 0.577 109.484 108.800 0.179 0.000 2.255 265 G HA2 -0.194 3.751 3.960 -0.025 0.000 0.196 265 G HA3 -0.194 3.751 3.960 -0.025 0.000 0.196 265 G C -0.483 174.597 174.900 0.300 0.000 0.998 265 G CA -0.292 44.920 45.100 0.186 0.000 0.656 265 G HN 0.507 nan 8.290 nan 0.000 0.490 266 W N 2.951 124.312 121.300 0.101 0.000 2.363 266 W HA 0.671 5.323 4.660 -0.012 0.000 0.314 266 W C 0.577 177.149 176.519 0.088 0.000 0.994 266 W CA -1.190 56.217 57.345 0.104 0.000 1.449 266 W CB 0.646 30.172 29.460 0.110 0.000 1.248 266 W HN 0.541 nan 8.180 nan 0.000 0.409 267 G N 2.526 111.375 108.800 0.082 0.000 2.343 267 G HA2 0.405 4.350 3.960 -0.025 0.000 0.254 267 G HA3 0.405 4.350 3.960 -0.025 0.000 0.254 267 G C 0.928 175.661 174.900 -0.278 0.000 1.277 267 G CA 0.447 45.504 45.100 -0.073 0.000 0.909 267 G HN 1.511 nan 8.290 nan 0.000 0.502 268 G N 1.031 109.626 108.800 -0.342 0.000 2.176 268 G HA2 -0.260 3.685 3.960 -0.025 0.000 0.253 268 G HA3 -0.260 3.685 3.960 -0.025 0.000 0.253 268 G C 1.418 176.081 174.900 -0.395 0.000 0.979 268 G CA 1.002 45.869 45.100 -0.389 0.000 0.641 268 G HN 1.859 nan 8.290 nan 0.000 0.530 269 S N -0.891 114.583 115.700 -0.377 0.000 2.593 269 S HA 0.592 5.047 4.470 -0.025 0.000 0.217 269 S C 0.915 175.463 174.600 -0.086 0.000 0.966 269 S CA 0.937 58.958 58.200 -0.298 0.000 0.914 269 S CB 0.456 63.566 63.200 -0.150 0.000 0.776 269 S HN 0.693 nan 8.310 nan 0.000 0.523 270 S N -0.015 115.636 115.700 -0.083 0.000 2.726 270 S HA 0.681 5.136 4.470 -0.025 0.000 0.308 270 S C 1.313 175.918 174.600 0.008 0.000 1.115 270 S CA -0.483 57.731 58.200 0.022 0.000 0.965 270 S CB 1.212 64.547 63.200 0.225 0.000 1.145 270 S HN 0.314 nan 8.310 nan 0.000 0.532 271 G N 0.786 109.646 108.800 0.101 0.000 2.443 271 G HA2 -0.207 3.738 3.960 -0.025 0.000 0.219 271 G HA3 -0.207 3.738 3.960 -0.025 0.000 0.219 271 G C 1.195 176.312 174.900 0.363 0.000 1.131 271 G CA 0.949 46.130 45.100 0.136 0.000 0.775 271 G HN 0.864 nan 8.290 nan 0.000 0.547 272 H N 1.428 120.671 119.070 0.289 0.000 2.372 272 H HA -0.036 4.505 4.556 -0.026 0.000 0.301 272 H C 1.682 177.030 175.328 0.033 0.000 1.065 272 H CA 1.552 57.733 56.048 0.222 0.000 1.364 272 H CB -0.514 29.282 29.762 0.055 0.000 1.406 272 H HN 0.459 nan 8.280 nan 0.000 0.521 273 D N 0.994 120.873 120.400 -0.869 0.000 2.327 273 D HA 0.140 4.765 4.640 -0.025 0.000 0.205 273 D C 2.063 178.102 176.300 -0.435 0.000 0.989 273 D CA 0.865 54.395 54.000 -0.783 0.000 0.873 273 D CB -0.398 39.840 40.800 -0.937 0.000 0.955 273 D HN 0.385 nan 8.370 nan 0.000 0.515 274 A N 2.225 124.868 122.820 -0.294 0.000 1.851 274 A HA -0.075 4.230 4.320 -0.025 0.000 0.216 274 A C 0.091 177.601 177.584 -0.123 0.000 1.195 274 A CA 1.951 53.854 52.037 -0.224 0.000 0.622 274 A CB -1.660 17.221 19.000 -0.199 0.000 0.831 274 A HN 0.299 nan 8.150 nan 0.000 0.444 275 P HA -0.141 nan 4.420 nan 0.000 0.219 275 P C 1.769 179.340 177.300 0.451 0.000 1.150 275 P CA 1.388 64.656 63.100 0.280 0.000 0.814 275 P CB -0.199 31.739 31.700 0.396 0.000 0.787 276 M N -0.742 118.925 119.600 0.113 0.000 2.117 276 M HA -0.111 4.353 4.480 -0.025 0.000 0.262 276 M C 2.124 178.284 176.300 -0.233 0.000 1.065 276 M CA 1.793 56.878 55.300 -0.359 0.000 1.114 276 M CB -0.454 31.523 32.600 -1.039 0.000 1.361 276 M HN -0.210 nan 8.290 nan 0.000 0.408 277 I N 0.102 120.504 120.570 -0.280 0.000 2.202 277 I HA -0.241 3.914 4.170 -0.025 0.000 0.242 277 I C 2.628 178.720 176.117 -0.040 0.000 1.091 277 I CA 1.167 62.272 61.300 -0.325 0.000 1.368 277 I CB -0.652 36.907 38.000 -0.735 0.000 1.058 277 I HN 0.346 nan 8.210 nan 0.000 0.410 278 A N 0.297 123.146 122.820 0.049 0.000 1.917 278 A HA -0.316 3.988 4.320 -0.025 0.000 0.219 278 A C 2.326 180.286 177.584 0.627 0.000 1.182 278 A CA 1.975 54.143 52.037 0.217 0.000 0.633 278 A CB -1.131 17.828 19.000 -0.068 0.000 0.819 278 A HN 0.529 nan 8.150 nan 0.000 0.448 279 Y N 0.730 121.462 120.300 0.719 0.000 2.145 279 Y HA -0.190 4.344 4.550 -0.026 0.000 0.286 279 Y C 2.048 178.237 175.900 0.481 0.000 1.145 279 Y CA 1.833 60.369 58.100 0.728 0.000 1.148 279 Y CB -0.770 38.173 38.460 0.804 0.000 0.981 279 Y HN 0.444 nan 8.280 nan 0.000 0.507 280 D N -0.328 120.291 120.400 0.365 0.000 2.133 280 D HA -0.209 4.416 4.640 -0.025 0.000 0.195 280 D C 2.219 178.740 176.300 0.370 0.000 0.997 280 D CA 1.632 55.869 54.000 0.396 0.000 0.840 280 D CB -0.357 40.767 40.800 0.540 0.000 0.947 280 D HN 0.436 nan 8.370 nan 0.000 0.452 281 A N -0.309 122.691 122.820 0.299 0.000 1.877 281 A HA -0.122 4.183 4.320 -0.025 0.000 0.216 281 A C 2.530 180.231 177.584 0.196 0.000 1.186 281 A CA 1.561 53.718 52.037 0.199 0.000 0.620 281 A CB -0.879 18.197 19.000 0.127 0.000 0.822 281 A HN 0.190 nan 8.150 nan 0.000 0.443 282 V N 0.217 120.319 119.914 0.314 0.000 2.287 282 V HA -0.291 3.814 4.120 -0.025 0.000 0.248 282 V C 2.595 178.798 176.094 0.182 0.000 1.053 282 V CA 2.091 64.604 62.300 0.354 0.000 1.027 282 V CB -0.804 31.326 31.823 0.512 0.000 0.646 282 V HN 0.574 nan 8.190 nan 0.000 0.447 283 L N -0.112 121.161 121.223 0.084 0.000 2.042 283 L HA -0.187 4.138 4.340 -0.025 0.000 0.210 283 L C 2.639 179.594 176.870 0.142 0.000 1.076 283 L CA 1.733 56.593 54.840 0.032 0.000 0.749 283 L CB -0.706 41.341 42.059 -0.020 0.000 0.893 283 L HN 0.377 nan 8.230 nan 0.000 0.432 284 A N -0.516 122.365 122.820 0.101 0.000 1.930 284 A HA 0.027 4.331 4.320 -0.025 0.000 0.215 284 A C 2.440 179.984 177.584 -0.067 0.000 1.176 284 A CA 1.268 53.201 52.037 -0.175 0.000 0.632 284 A CB -0.497 18.166 19.000 -0.563 0.000 0.819 284 A HN 0.367 nan 8.150 nan 0.000 0.445 285 A N -1.081 121.750 122.820 0.018 0.000 2.016 285 A HA 0.392 4.697 4.320 -0.025 0.000 0.217 285 A C 2.062 179.701 177.584 0.091 0.000 1.162 285 A CA 1.575 53.632 52.037 0.033 0.000 0.662 285 A CB -1.227 17.791 19.000 0.030 0.000 0.812 285 A HN 1.815 nan 8.150 nan 0.000 0.450 286 G N 0.911 109.797 108.800 0.144 0.000 2.634 286 G HA2 -0.451 3.494 3.960 -0.025 0.000 0.309 286 G HA3 -0.451 3.494 3.960 -0.025 0.000 0.309 286 G C 0.468 175.374 174.900 0.009 0.000 1.265 286 G CA 0.974 46.155 45.100 0.136 0.000 0.998 286 G HN 0.971 nan 8.290 nan 0.000 0.551 287 D N 0.344 120.591 120.400 -0.255 0.000 2.324 287 D HA 0.266 4.891 4.640 -0.025 0.000 0.235 287 D C 0.940 177.254 176.300 0.024 0.000 1.095 287 D CA 0.970 54.552 54.000 -0.696 0.000 0.871 287 D CB 0.041 40.528 40.800 -0.522 0.000 0.906 287 D HN 0.547 nan 8.370 nan 0.000 0.522 288 S N 0.341 116.126 115.700 0.143 0.000 2.404 288 S HA 0.114 4.569 4.470 -0.025 0.000 0.309 288 S C 0.657 175.224 174.600 -0.055 0.000 1.076 288 S CA -0.974 57.278 58.200 0.087 0.000 1.095 288 S CB -0.146 63.054 63.200 -0.000 0.000 0.972 288 S HN 0.401 nan 8.310 nan 0.000 0.484 289 W N 5.829 126.905 121.300 -0.374 0.000 2.338 289 W HA -0.163 4.482 4.660 -0.025 0.000 0.304 289 W C 1.388 177.532 176.519 -0.626 0.000 1.212 289 W CA 1.171 57.981 57.345 -0.891 0.000 1.264 289 W CB -0.066 28.953 29.460 -0.736 0.000 1.142 289 W HN 0.685 nan 8.180 nan 0.000 0.512 290 K N 0.373 120.547 120.400 -0.375 0.000 2.026 290 K HA -0.278 4.026 4.320 -0.025 0.000 0.208 290 K C 2.099 178.270 176.600 -0.716 0.000 1.048 290 K CA 2.117 58.064 56.287 -0.567 0.000 0.929 290 K CB -0.472 31.858 32.500 -0.282 0.000 0.713 290 K HN 0.145 nan 8.250 nan 0.000 0.439 291 E N 0.677 120.651 120.200 -0.376 0.000 2.077 291 E HA -0.221 4.114 4.350 -0.025 0.000 0.193 291 E C 2.046 178.435 176.600 -0.352 0.000 0.989 291 E CA 0.920 57.184 56.400 -0.227 0.000 0.800 291 E CB -0.053 29.588 29.700 -0.099 0.000 0.746 291 E HN 0.155 nan 8.360 nan 0.000 0.452 292 L N 0.709 121.630 121.223 -0.503 0.000 2.043 292 L HA -0.204 4.121 4.340 -0.025 0.000 0.212 292 L C 2.278 178.527 176.870 -1.035 0.000 1.075 292 L CA 2.297 56.765 54.840 -0.619 0.000 0.752 292 L CB -0.569 41.035 42.059 -0.759 0.000 0.891 292 L HN 0.230 nan 8.230 nan 0.000 0.432 293 A N -1.536 120.367 122.820 -1.529 0.000 1.873 293 A HA -0.243 4.062 4.320 -0.025 0.000 0.215 293 A C 2.108 179.118 177.584 -0.957 0.000 1.186 293 A CA 1.803 52.583 52.037 -2.095 0.000 0.616 293 A CB -1.120 16.856 19.000 -1.708 0.000 0.823 293 A HN 0.708 nan 8.150 nan 0.000 0.442 294 H N -0.858 117.964 119.070 -0.414 0.000 2.422 294 H HA -0.065 4.476 4.556 -0.026 0.000 0.298 294 H C 2.358 177.718 175.328 0.053 0.000 1.098 294 H CA 1.339 57.386 56.048 -0.002 0.000 1.315 294 H CB 0.094 29.890 29.762 0.057 0.000 1.382 294 H HN 0.394 nan 8.280 nan 0.000 0.523 295 R N -0.272 120.243 120.500 0.024 0.000 2.128 295 R HA 0.177 4.501 4.340 -0.025 0.000 0.211 295 R C 2.017 178.410 176.300 0.156 0.000 1.067 295 R CA 0.858 57.022 56.100 0.106 0.000 1.010 295 R CB 0.338 30.679 30.300 0.069 0.000 0.922 295 R HN 0.204 nan 8.270 nan 0.000 0.457 296 A N 0.035 122.838 122.820 -0.029 0.000 2.167 296 A HA 0.148 4.453 4.320 -0.025 0.000 0.208 296 A C 1.256 178.982 177.584 0.236 0.000 1.198 296 A CA 0.142 52.231 52.037 0.087 0.000 0.863 296 A CB 0.209 19.242 19.000 0.055 0.000 0.904 296 A HN 0.080 nan 8.150 nan 0.000 0.484 297 F N -1.469 118.257 119.950 -0.374 0.000 2.559 297 F HA 0.385 4.896 4.527 -0.026 0.000 0.286 297 F C -0.158 175.294 175.800 -0.580 0.000 1.108 297 F CA -0.869 56.727 58.000 -0.672 0.000 1.436 297 F CB -0.342 37.869 39.000 -1.314 0.000 1.130 297 F HN 0.075 nan 8.300 nan 0.000 0.584 298 F N 1.413 121.429 119.950 0.109 0.000 2.451 298 F HA 0.429 4.940 4.527 -0.027 0.000 0.367 298 F C -0.092 175.812 175.800 0.174 0.000 1.100 298 F CA -1.439 56.528 58.000 -0.055 0.000 1.171 298 F CB -0.290 38.487 39.000 -0.370 0.000 1.405 298 F HN 0.058 nan 8.300 nan 0.000 0.482 299 H N -2.444 116.776 119.070 0.250 0.000 2.981 299 H HA 0.606 5.146 4.556 -0.026 0.000 0.327 299 H C 0.661 176.100 175.328 0.184 0.000 1.342 299 H CA -0.957 55.227 56.048 0.226 0.000 1.123 299 H CB 0.919 30.891 29.762 0.350 0.000 1.851 299 H HN 0.214 nan 8.280 nan 0.000 0.531 300 G N -0.434 108.572 108.800 0.343 0.000 2.744 300 G HA2 0.244 4.189 3.960 -0.025 0.000 0.211 300 G HA3 0.244 4.189 3.960 -0.025 0.000 0.211 300 G C 0.673 175.806 174.900 0.387 0.000 1.143 300 G CA 0.277 45.548 45.100 0.285 0.000 0.788 300 G HN 0.856 nan 8.290 nan 0.000 0.534 301 G N -0.274 108.833 108.800 0.513 0.000 2.582 301 G HA2 0.304 4.249 3.960 -0.025 0.000 0.232 301 G HA3 0.304 4.249 3.960 -0.025 0.000 0.232 301 G C -0.568 174.238 174.900 -0.157 0.000 1.458 301 G CA -0.267 44.984 45.100 0.252 0.000 1.062 301 G HN 0.040 nan 8.290 nan 0.000 0.566 302 D N -0.192 119.782 120.400 -0.711 0.000 2.551 302 D HA 0.178 4.803 4.640 -0.025 0.000 0.223 302 D C 1.774 177.809 176.300 -0.441 0.000 1.144 302 D CA 0.109 53.536 54.000 -0.955 0.000 1.025 302 D CB 0.019 39.928 40.800 -1.484 0.000 1.085 302 D HN 0.167 nan 8.370 nan 0.000 0.506 303 S N 1.358 116.824 115.700 -0.389 0.000 2.446 303 S HA -0.142 4.313 4.470 -0.025 0.000 0.225 303 S C 1.497 175.959 174.600 -0.230 0.000 1.016 303 S CA 0.285 58.195 58.200 -0.484 0.000 0.943 303 S CB 0.007 62.803 63.200 -0.674 0.000 0.786 303 S HN 0.482 nan 8.310 nan 0.000 0.508 304 D N 2.223 122.528 120.400 -0.158 0.000 2.178 304 D HA -0.052 4.573 4.640 -0.025 0.000 0.202 304 D C 1.654 177.833 176.300 -0.203 0.000 0.974 304 D CA 1.192 55.111 54.000 -0.134 0.000 0.841 304 D CB -0.614 40.153 40.800 -0.055 0.000 0.953 304 D HN 0.418 nan 8.370 nan 0.000 0.478 305 S N 0.184 115.751 115.700 -0.223 0.000 2.362 305 S HA -0.115 4.339 4.470 -0.025 0.000 0.221 305 S C 2.245 176.705 174.600 -0.233 0.000 1.032 305 S CA 1.764 59.823 58.200 -0.235 0.000 0.973 305 S CB -0.530 62.516 63.200 -0.257 0.000 0.849 305 S HN 0.663 nan 8.310 nan 0.000 0.465 306 T N 1.459 115.895 114.554 -0.196 0.000 2.759 306 T HA -0.034 4.301 4.350 -0.025 0.000 0.269 306 T C 1.899 176.524 174.700 -0.125 0.000 1.042 306 T CA 1.216 63.225 62.100 -0.151 0.000 1.140 306 T CB -0.591 68.239 68.868 -0.062 0.000 0.864 306 T HN 0.321 nan 8.240 nan 0.000 0.455 307 A N 2.041 124.778 122.820 -0.138 0.000 1.902 307 A HA 0.315 4.619 4.320 -0.025 0.000 0.217 307 A C 2.873 180.268 177.584 -0.315 0.000 1.181 307 A CA 1.959 53.844 52.037 -0.252 0.000 0.623 307 A CB -1.454 17.175 19.000 -0.619 0.000 0.818 307 A HN 0.782 nan 8.150 nan 0.000 0.443 308 A N -0.154 122.488 122.820 -0.296 0.000 1.933 308 A HA -0.089 4.216 4.320 -0.025 0.000 0.218 308 A C 2.129 179.511 177.584 -0.336 0.000 1.175 308 A CA 1.601 53.470 52.037 -0.280 0.000 0.628 308 A CB -0.576 18.271 19.000 -0.256 0.000 0.814 308 A HN 0.518 nan 8.150 nan 0.000 0.444 309 I N -0.535 119.791 120.570 -0.407 0.000 2.193 309 I HA -0.205 3.950 4.170 -0.025 0.000 0.240 309 I C 2.996 178.674 176.117 -0.731 0.000 1.084 309 I CA 0.989 61.884 61.300 -0.676 0.000 1.365 309 I CB -0.431 37.137 38.000 -0.720 0.000 1.064 309 I HN 0.328 nan 8.210 nan 0.000 0.410 310 A N 0.986 123.595 122.820 -0.353 0.000 1.908 310 A HA -0.150 4.154 4.320 -0.025 0.000 0.218 310 A C 2.399 180.131 177.584 0.246 0.000 1.181 310 A CA 2.022 54.071 52.037 0.021 0.000 0.627 310 A CB -1.462 17.640 19.000 0.169 0.000 0.818 310 A HN 0.489 nan 8.150 nan 0.000 0.445 311 G N -1.491 107.424 108.800 0.193 0.000 2.422 311 G HA2 -0.220 3.725 3.960 -0.025 0.000 0.218 311 G HA3 -0.220 3.725 3.960 -0.025 0.000 0.218 311 G C 1.671 176.769 174.900 0.329 0.000 1.140 311 G CA 1.138 46.469 45.100 0.385 0.000 0.775 311 G HN 0.562 nan 8.290 nan 0.000 0.545 312 C N -0.185 119.177 119.300 0.104 0.000 2.462 312 C HA 0.013 4.457 4.460 -0.025 0.000 0.278 312 C C 2.522 177.686 174.990 0.290 0.000 1.253 312 C CA 1.056 60.130 59.018 0.094 0.000 1.713 312 C CB -1.096 26.583 27.740 -0.102 0.000 2.049 312 C HN 0.625 nan 8.230 nan 0.000 0.477 313 W N -0.502 120.942 121.300 0.240 0.000 2.338 313 W HA -0.085 4.560 4.660 -0.024 0.000 0.304 313 W C 2.443 179.187 176.519 0.375 0.000 1.212 313 W CA 0.887 58.417 57.345 0.309 0.000 1.264 313 W CB -1.767 27.980 29.460 0.478 0.000 1.142 313 W HN 0.616 nan 8.180 nan 0.000 0.512 314 W N 0.922 122.535 121.300 0.521 0.000 2.409 314 W HA -0.013 4.633 4.660 -0.025 0.000 0.299 314 W C 2.563 179.289 176.519 0.344 0.000 1.203 314 W CA 2.766 60.406 57.345 0.491 0.000 1.298 314 W CB -0.762 29.011 29.460 0.522 0.000 1.127 314 W HN -0.134 nan 8.180 nan 0.000 0.528 315 G N 0.014 109.122 108.800 0.514 0.000 2.422 315 G HA2 -0.279 3.666 3.960 -0.025 0.000 0.218 315 G HA3 -0.279 3.666 3.960 -0.025 0.000 0.218 315 G C 1.425 176.285 174.900 -0.067 0.000 1.146 315 G CA 1.411 46.594 45.100 0.139 0.000 0.769 315 G HN 0.207 nan 8.290 nan 0.000 0.547 316 V N 0.860 120.781 119.914 0.013 0.000 2.324 316 V HA -0.245 3.859 4.120 -0.025 0.000 0.250 316 V C 2.883 178.902 176.094 -0.124 0.000 1.060 316 V CA 2.264 64.542 62.300 -0.036 0.000 1.042 316 V CB -0.283 31.550 31.823 0.017 0.000 0.650 316 V HN 0.415 nan 8.190 nan 0.000 0.450 317 M N -2.324 117.130 119.600 -0.243 0.000 2.287 317 M HA -0.010 4.455 4.480 -0.025 0.000 0.266 317 M C 1.614 177.423 176.300 -0.819 0.000 1.079 317 M CA 1.667 56.631 55.300 -0.561 0.000 1.146 317 M CB 0.063 32.194 32.600 -0.781 0.000 1.374 317 M HN 0.359 nan 8.290 nan 0.000 0.435 318 Y N -0.416 119.563 120.300 -0.535 0.000 2.500 318 Y HA 0.402 4.936 4.550 -0.026 0.000 0.246 318 Y C 1.478 177.113 175.900 -0.441 0.000 1.146 318 Y CA 0.119 57.835 58.100 -0.640 0.000 1.230 318 Y CB -0.141 37.508 38.460 -1.352 0.000 1.214 318 Y HN 0.349 nan 8.280 nan 0.000 0.526 319 G N 1.107 109.748 108.800 -0.266 0.000 2.574 319 G HA2 -0.366 3.579 3.960 -0.025 0.000 0.286 319 G HA3 -0.366 3.579 3.960 -0.025 0.000 0.286 319 G C 0.286 174.985 174.900 -0.335 0.000 1.212 319 G CA 0.633 45.568 45.100 -0.275 0.000 0.979 319 G HN 0.218 nan 8.290 nan 0.000 0.557 320 F N 1.969 121.905 119.950 -0.024 0.000 2.641 320 F HA 0.375 4.886 4.527 -0.026 0.000 0.302 320 F C 1.506 177.339 175.800 0.055 0.000 1.098 320 F CA 0.332 58.300 58.000 -0.054 0.000 1.318 320 F CB 0.530 39.426 39.000 -0.173 0.000 1.035 320 F HN 0.262 nan 8.300 nan 0.000 0.551 321 K N 0.814 121.350 120.400 0.227 0.000 2.419 321 K HA 0.266 4.571 4.320 -0.025 0.000 0.282 321 K C 1.217 177.975 176.600 0.264 0.000 1.056 321 K CA 0.943 57.354 56.287 0.207 0.000 1.035 321 K CB -0.021 32.568 32.500 0.149 0.000 0.921 321 K HN 0.474 nan 8.250 nan 0.000 0.472 322 G N 2.358 111.274 108.800 0.193 0.000 2.148 322 G HA2 -0.233 3.712 3.960 -0.025 0.000 0.254 322 G HA3 -0.233 3.712 3.960 -0.025 0.000 0.254 322 G C -0.082 174.907 174.900 0.148 0.000 0.981 322 G CA 0.136 45.340 45.100 0.173 0.000 0.670 322 G HN 0.492 nan 8.290 nan 0.000 0.528 323 V N 1.156 121.122 119.914 0.087 0.000 2.432 323 V HA 0.600 4.705 4.120 -0.025 0.000 0.275 323 V C 1.168 177.321 176.094 0.098 0.000 1.043 323 V CA 0.187 62.434 62.300 -0.088 0.000 0.925 323 V CB 1.579 33.181 31.823 -0.369 0.000 0.985 323 V HN 0.506 nan 8.190 nan 0.000 0.466 324 S N 6.648 122.410 115.700 0.103 0.000 2.537 324 S HA 0.142 4.597 4.470 -0.025 0.000 0.286 324 S C -1.137 173.444 174.600 -0.031 0.000 1.299 324 S CA -0.873 57.360 58.200 0.056 0.000 1.067 324 S CB 0.907 64.139 63.200 0.053 0.000 0.864 324 S HN 0.625 nan 8.310 nan 0.000 0.494 325 P HA -0.136 nan 4.420 nan 0.000 0.216 325 P C 1.685 178.617 177.300 -0.613 0.000 1.150 325 P CA 1.451 64.225 63.100 -0.544 0.000 0.843 325 P CB -0.221 31.280 31.700 -0.331 0.000 0.787 326 S N -0.955 114.564 115.700 -0.302 0.000 2.440 326 S HA -0.189 4.265 4.470 -0.025 0.000 0.240 326 S C 1.714 176.180 174.600 -0.222 0.000 1.014 326 S CA 1.385 59.440 58.200 -0.241 0.000 0.980 326 S CB -1.396 61.710 63.200 -0.157 0.000 0.775 326 S HN 0.085 nan 8.310 nan 0.000 0.499 327 N N 0.992 119.607 118.700 -0.143 0.000 2.512 327 N HA 0.052 4.776 4.740 -0.025 0.000 0.183 327 N C 0.986 176.565 175.510 0.114 0.000 1.073 327 N CA 1.307 54.378 53.050 0.035 0.000 0.911 327 N CB -0.202 38.458 38.487 0.289 0.000 0.964 327 N HN 0.969 nan 8.380 nan 0.000 0.447 328 Y N -3.091 117.214 120.300 0.009 0.000 2.491 328 Y HA 0.456 4.990 4.550 -0.026 0.000 0.276 328 Y C 1.381 177.278 175.900 -0.006 0.000 1.041 328 Y CA -0.506 57.613 58.100 0.032 0.000 1.191 328 Y CB -0.037 38.477 38.460 0.091 0.000 1.365 328 Y HN -0.184 nan 8.280 nan 0.000 0.566 329 E N 1.871 121.804 120.200 -0.445 0.000 2.110 329 E HA -0.115 4.220 4.350 -0.025 0.000 0.193 329 E C 0.600 177.155 176.600 -0.076 0.000 0.988 329 E CA 1.498 57.740 56.400 -0.262 0.000 0.804 329 E CB -0.025 29.471 29.700 -0.340 0.000 0.745 329 E HN 0.468 nan 8.360 nan 0.000 0.458 330 K N 0.635 120.993 120.400 -0.070 0.000 2.576 330 K HA 0.137 4.442 4.320 -0.025 0.000 0.209 330 K C -0.449 176.157 176.600 0.010 0.000 1.049 330 K CA -0.386 55.886 56.287 -0.025 0.000 1.140 330 K CB 0.488 32.966 32.500 -0.038 0.000 0.871 330 K HN -0.052 nan 8.250 nan 0.000 0.479 331 L N 2.075 123.326 121.223 0.047 0.000 2.453 331 L HA 0.058 4.383 4.340 -0.025 0.000 0.272 331 L C 0.301 177.200 176.870 0.048 0.000 1.182 331 L CA 0.217 55.102 54.840 0.075 0.000 0.858 331 L CB 0.480 42.624 42.059 0.141 0.000 1.120 331 L HN 0.200 nan 8.230 nan 0.000 0.474 332 E N 3.814 124.012 120.200 -0.002 0.000 2.502 332 E HA -0.135 4.200 4.350 -0.025 0.000 0.261 332 E C -0.557 176.007 176.600 -0.060 0.000 0.974 332 E CA 0.287 56.594 56.400 -0.155 0.000 0.936 332 E CB 0.095 29.619 29.700 -0.294 0.000 0.926 332 E HN 0.613 nan 8.360 nan 0.000 0.459 333 Y N 0.994 121.337 120.300 0.070 0.000 4.604 333 Y HA -0.329 4.205 4.550 -0.026 0.000 0.230 333 Y C 1.554 177.495 175.900 0.068 0.000 1.066 333 Y CA 0.977 59.114 58.100 0.063 0.000 1.990 333 Y CB -2.108 36.388 38.460 0.060 0.000 1.619 333 Y HN 0.703 nan 8.280 nan 0.000 0.649 334 R N 0.891 121.504 120.500 0.189 0.000 2.096 334 R HA -0.221 4.104 4.340 -0.025 0.000 0.240 334 R C 1.977 178.359 176.300 0.137 0.000 1.139 334 R CA 1.879 58.074 56.100 0.159 0.000 0.952 334 R CB -0.271 30.108 30.300 0.132 0.000 0.854 334 R HN 0.593 nan 8.270 nan 0.000 0.436 335 N N 0.272 119.047 118.700 0.124 0.000 2.120 335 N HA -0.158 4.567 4.740 -0.025 0.000 0.188 335 N C 1.813 177.374 175.510 0.085 0.000 1.024 335 N CA 1.167 54.273 53.050 0.093 0.000 0.852 335 N CB 0.034 38.569 38.487 0.081 0.000 1.003 335 N HN 0.274 nan 8.380 nan 0.000 0.424 336 R N 0.538 121.099 120.500 0.102 0.000 2.081 336 R HA -0.026 4.299 4.340 -0.025 0.000 0.235 336 R C 2.433 178.760 176.300 0.045 0.000 1.131 336 R CA 0.786 56.918 56.100 0.052 0.000 0.960 336 R CB -0.256 30.048 30.300 0.007 0.000 0.856 336 R HN 0.218 nan 8.270 nan 0.000 0.436 337 L N 0.615 121.889 121.223 0.085 0.000 2.012 337 L HA -0.220 4.104 4.340 -0.025 0.000 0.210 337 L C 2.260 179.174 176.870 0.073 0.000 1.073 337 L CA 1.588 56.475 54.840 0.078 0.000 0.748 337 L CB -0.402 41.731 42.059 0.124 0.000 0.891 337 L HN 0.242 nan 8.230 nan 0.000 0.431 338 E N -0.342 119.909 120.200 0.086 0.000 2.072 338 E HA -0.254 4.080 4.350 -0.025 0.000 0.191 338 E C 2.103 178.737 176.600 0.057 0.000 0.985 338 E CA 1.117 57.565 56.400 0.080 0.000 0.801 338 E CB -0.013 29.733 29.700 0.078 0.000 0.750 338 E HN 0.461 nan 8.360 nan 0.000 0.452 339 E N 0.147 120.373 120.200 0.044 0.000 2.072 339 E HA -0.162 4.173 4.350 -0.025 0.000 0.191 339 E C 2.212 178.825 176.600 0.022 0.000 0.985 339 E CA 1.776 58.193 56.400 0.029 0.000 0.801 339 E CB 0.084 29.798 29.700 0.023 0.000 0.750 339 E HN 0.274 nan 8.360 nan 0.000 0.452 340 T N -1.740 112.821 114.554 0.011 0.000 2.951 340 T HA 0.062 4.397 4.350 -0.025 0.000 0.268 340 T C 1.892 176.609 174.700 0.027 0.000 1.073 340 T CA 0.898 62.993 62.100 -0.009 0.000 1.134 340 T CB -0.112 68.720 68.868 -0.060 0.000 0.884 340 T HN 0.171 nan 8.240 nan 0.000 0.479 341 A N 2.176 125.032 122.820 0.060 0.000 1.877 341 A HA -0.023 4.282 4.320 -0.025 0.000 0.216 341 A C 2.629 180.319 177.584 0.176 0.000 1.186 341 A CA 1.371 53.491 52.037 0.139 0.000 0.620 341 A CB -0.658 18.424 19.000 0.136 0.000 0.822 341 A HN 0.554 nan 8.150 nan 0.000 0.443 342 R N -0.634 119.923 120.500 0.095 0.000 2.081 342 R HA -0.082 4.242 4.340 -0.025 0.000 0.235 342 R C 2.462 178.816 176.300 0.089 0.000 1.131 342 R CA 1.208 57.348 56.100 0.067 0.000 0.960 342 R CB -0.448 29.865 30.300 0.023 0.000 0.856 342 R HN 0.523 nan 8.270 nan 0.000 0.436 343 A N 1.173 124.029 122.820 0.058 0.000 1.930 343 A HA -0.087 4.218 4.320 -0.025 0.000 0.217 343 A C 2.179 179.783 177.584 0.032 0.000 1.175 343 A CA 0.969 53.024 52.037 0.031 0.000 0.627 343 A CB -0.428 18.573 19.000 0.002 0.000 0.815 343 A HN 0.157 nan 8.150 nan 0.000 0.443 344 L N -2.116 119.150 121.223 0.072 0.000 2.046 344 L HA -0.199 4.125 4.340 -0.025 0.000 0.208 344 L C 2.556 179.511 176.870 0.141 0.000 1.077 344 L CA 1.720 56.621 54.840 0.103 0.000 0.747 344 L CB -0.663 41.493 42.059 0.163 0.000 0.896 344 L HN 0.573 nan 8.230 nan 0.000 0.432 345 Y N 0.881 121.148 120.300 -0.055 0.000 2.081 345 Y HA -0.338 4.196 4.550 -0.026 0.000 0.280 345 Y C 2.832 178.563 175.900 -0.282 0.000 1.163 345 Y CA 1.957 59.743 58.100 -0.523 0.000 1.135 345 Y CB -0.301 37.843 38.460 -0.527 0.000 0.970 345 Y HN 0.097 nan 8.280 nan 0.000 0.498 346 S N 0.456 116.119 115.700 -0.062 0.000 2.370 346 S HA -0.216 4.239 4.470 -0.025 0.000 0.226 346 S C 2.051 176.563 174.600 -0.148 0.000 1.033 346 S CA 1.717 59.855 58.200 -0.104 0.000 1.011 346 S CB -0.617 62.578 63.200 -0.008 0.000 0.852 346 S HN 0.444 nan 8.310 nan 0.000 0.457 347 L N 0.856 122.010 121.223 -0.115 0.000 2.023 347 L HA 0.013 4.337 4.340 -0.025 0.000 0.205 347 L C 2.889 179.686 176.870 -0.123 0.000 1.073 347 L CA 1.260 56.030 54.840 -0.115 0.000 0.745 347 L CB -1.206 40.775 42.059 -0.130 0.000 0.900 347 L HN 0.421 nan 8.230 nan 0.000 0.435 348 G N -0.401 108.324 108.800 -0.125 0.000 2.422 348 G HA2 -0.270 3.675 3.960 -0.025 0.000 0.218 348 G HA3 -0.270 3.675 3.960 -0.025 0.000 0.218 348 G C 1.593 176.462 174.900 -0.052 0.000 1.146 348 G CA 1.020 46.084 45.100 -0.060 0.000 0.769 348 G HN 0.488 nan 8.290 nan 0.000 0.547 349 S N -1.404 114.115 115.700 -0.302 0.000 2.671 349 S HA 0.334 4.789 4.470 -0.025 0.000 0.220 349 S C 0.468 174.986 174.600 -0.136 0.000 0.951 349 S CA -0.083 57.913 58.200 -0.340 0.000 0.932 349 S CB 0.191 62.835 63.200 -0.926 0.000 0.777 349 S HN 0.253 nan 8.310 nan 0.000 0.508 350 K N 1.556 121.917 120.400 -0.065 0.000 2.565 350 K HA 0.233 4.538 4.320 -0.025 0.000 0.249 350 K C -1.141 175.399 176.600 -0.101 0.000 0.958 350 K CA -0.327 55.915 56.287 -0.076 0.000 0.806 350 K CB 1.769 34.210 32.500 -0.098 0.000 1.194 350 K HN 0.319 nan 8.250 nan 0.000 0.434 351 E N 3.556 123.559 120.200 -0.329 0.000 2.417 351 E HA -0.054 4.281 4.350 -0.025 0.000 0.261 351 E C -0.838 175.664 176.600 -0.164 0.000 1.000 351 E CA 0.381 56.508 56.400 -0.455 0.000 0.919 351 E CB 0.489 29.711 29.700 -0.795 0.000 0.955 351 E HN 0.511 nan 8.360 nan 0.000 0.455 352 D N 2.369 122.745 120.400 -0.040 0.000 2.592 352 D HA 0.399 5.024 4.640 -0.025 0.000 0.263 352 D C -1.030 175.287 176.300 0.029 0.000 1.132 352 D CA -0.663 53.334 54.000 -0.005 0.000 0.996 352 D CB 1.351 42.159 40.800 0.014 0.000 1.442 352 D HN 0.262 nan 8.370 nan 0.000 0.486 353 T N -0.215 114.344 114.554 0.009 0.000 2.876 353 T HA 0.569 4.903 4.350 -0.025 0.000 0.289 353 T C 0.182 174.871 174.700 -0.020 0.000 1.014 353 T CA -0.757 61.335 62.100 -0.013 0.000 0.986 353 T CB 1.551 70.401 68.868 -0.030 0.000 1.021 353 T HN 0.535 nan 8.240 nan 0.000 0.458 354 V N 0.084 119.958 119.914 -0.066 0.000 2.997 354 V HA 0.689 4.793 4.120 -0.025 0.000 0.311 354 V C -0.454 175.593 176.094 -0.077 0.000 1.066 354 V CA -0.925 61.326 62.300 -0.082 0.000 1.039 354 V CB 0.388 32.106 31.823 -0.174 0.000 1.081 354 V HN 0.649 nan 8.190 nan 0.000 0.467 355 I N 3.824 124.352 120.570 -0.070 0.000 2.297 355 I HA 0.389 4.544 4.170 -0.025 0.000 0.291 355 I C 0.915 176.996 176.117 -0.061 0.000 1.033 355 I CA 0.516 61.784 61.300 -0.052 0.000 1.253 355 I CB 0.773 38.751 38.000 -0.037 0.000 1.396 355 I HN 0.991 nan 8.210 nan 0.000 0.476 356 S N 6.475 122.150 115.700 -0.041 0.000 2.608 356 S HA 0.523 4.978 4.470 -0.025 0.000 0.261 356 S C 0.498 175.113 174.600 0.025 0.000 1.314 356 S CA -0.765 57.422 58.200 -0.022 0.000 0.992 356 S CB 0.555 63.757 63.200 0.003 0.000 0.935 356 S HN 0.441 nan 8.310 nan 0.000 0.564 357 L N 0.000 121.275 121.223 0.086 0.000 2.949 357 L HA 0.000 4.325 4.340 -0.025 0.000 0.249 357 L CA 0.000 54.928 54.840 0.147 0.000 0.813 357 L CB 0.000 42.218 42.059 0.266 0.000 0.961 357 L HN 0.000 nan 8.230 nan 0.000 0.502