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 2xlr_1_B DATA FIRST_RESID 6 DATA SEQUENCE MATRIAILGA GPSGMAQLRA FQSAQEKGAE IPELVCFEKQ ADWGGQWNYT DATA SEQUENCE WRTGLDENGE PVHSSMYRYL WSDGPKECLE FADYTFDEHF GKPIASYPPR DATA SEQUENCE EVLWDYIKGR VEKAGVRKYI RFNTAVRHVE FNEDSQTFTV TVQDHTTDTI DATA SEQUENCE YSAAFDYVVC CTGHFSTPYV PEFEGFEKFG GRILHAHDFR DALEFKDKTV DATA SEQUENCE LLVGSSYSAE DIGSQCYKYG AKKLISCYRT APMGYKWPEN WDERPNLVRV DATA SEQUENCE DTENAYFADG SSEKVDAIIL CTGYIHHFPF LNDDLRLVTN NRLWPLNLYK DATA SEQUENCE GVVWEDNPKF FYIGMQDQWY SFNMFDAQAW YARDVIMGRL PLPSKEEMKA DATA SEQUENCE DSMAWREKEL TLVTAEEMYT YQGDYIQNLI DMTDYPSFDI PATNKTFLEW DATA SEQUENCE KHHKKENIMT FRDHSYRSLM TGTMAPKHHT PWIDALDDSL EAYLSDK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.306 176.300 0.010 0.000 1.140 6 M CA 0.000 55.303 55.300 0.006 0.000 0.988 6 M CB 0.000 32.604 32.600 0.007 0.000 1.302 7 A N 0.505 123.339 122.820 0.023 0.000 2.024 7 A HA -0.014 4.305 4.320 -0.001 0.000 0.220 7 A C 0.917 178.518 177.584 0.029 0.000 1.164 7 A CA 2.073 54.123 52.037 0.021 0.000 0.643 7 A CB -0.853 18.162 19.000 0.024 0.000 0.806 7 A HN 0.834 nan 8.150 nan 0.000 0.451 8 T N -2.099 112.492 114.554 0.061 0.000 2.868 8 T HA 0.514 4.863 4.350 -0.001 0.000 0.292 8 T C -0.066 174.673 174.700 0.065 0.000 1.028 8 T CA -0.535 61.628 62.100 0.105 0.000 1.059 8 T CB 1.165 70.171 68.868 0.232 0.000 0.991 8 T HN 0.342 nan 8.240 nan 0.000 0.531 9 R N 1.152 121.718 120.500 0.109 0.000 2.534 9 R HA 0.572 4.912 4.340 -0.001 0.000 0.301 9 R C -0.934 175.546 176.300 0.300 0.000 0.961 9 R CA -0.845 55.325 56.100 0.117 0.000 0.871 9 R CB 0.978 31.274 30.300 -0.007 0.000 1.170 9 R HN 0.556 nan 8.270 nan 0.000 0.446 10 I N 2.373 123.059 120.570 0.194 0.000 2.474 10 I HA 0.470 4.640 4.170 -0.001 0.000 0.294 10 I C -0.125 175.935 176.117 -0.094 0.000 1.005 10 I CA -0.990 60.359 61.300 0.082 0.000 1.113 10 I CB 1.664 39.520 38.000 -0.240 0.000 1.289 10 I HN 0.651 nan 8.210 nan 0.000 0.436 11 A N 7.424 129.982 122.820 -0.436 0.000 2.288 11 A HA 0.819 5.139 4.320 -0.001 0.000 0.320 11 A C -0.495 176.806 177.584 -0.472 0.000 1.217 11 A CA -0.446 51.122 52.037 -0.781 0.000 0.840 11 A CB 0.622 18.834 19.000 -1.314 0.000 1.179 11 A HN 0.633 nan 8.150 nan 0.000 0.504 12 I N 3.188 123.516 120.570 -0.403 0.000 2.362 12 I HA 0.272 4.441 4.170 -0.001 0.000 0.289 12 I C -0.727 175.248 176.117 -0.236 0.000 0.994 12 I CA -0.309 60.813 61.300 -0.295 0.000 1.158 12 I CB 1.603 39.452 38.000 -0.251 0.000 1.315 12 I HN 0.499 nan 8.210 nan 0.000 0.451 13 L N 6.705 127.806 121.223 -0.202 0.000 2.262 13 L HA 0.766 5.106 4.340 -0.001 0.000 0.288 13 L C 0.429 177.231 176.870 -0.114 0.000 1.035 13 L CA -0.510 54.236 54.840 -0.157 0.000 0.820 13 L CB 0.748 42.665 42.059 -0.236 0.000 1.204 13 L HN 0.881 nan 8.230 nan 0.000 0.424 14 G N 2.539 111.283 108.800 -0.093 0.000 2.906 14 G HA2 0.163 4.123 3.960 -0.001 0.000 0.686 14 G HA3 0.163 4.123 3.960 -0.001 0.000 0.686 14 G C -0.397 174.479 174.900 -0.040 0.000 1.170 14 G CA -0.313 44.749 45.100 -0.064 0.000 0.775 14 G HN 0.858 nan 8.290 nan 0.000 0.630 15 A N 1.212 124.042 122.820 0.016 0.000 2.643 15 A HA 0.802 5.122 4.320 -0.001 0.000 0.295 15 A C 1.265 178.972 177.584 0.204 0.000 1.065 15 A CA 1.136 53.242 52.037 0.115 0.000 0.986 15 A CB -0.109 18.986 19.000 0.159 0.000 1.212 15 A HN 2.184 nan 8.150 nan 0.000 0.516 16 G N -0.001 108.879 108.800 0.134 0.000 2.508 16 G HA2 0.423 4.383 3.960 -0.001 0.000 0.278 16 G HA3 0.423 4.383 3.960 -0.001 0.000 0.278 16 G C -1.305 173.674 174.900 0.131 0.000 1.389 16 G CA -1.026 44.189 45.100 0.191 0.000 1.050 16 G HN 0.065 nan 8.290 nan 0.000 0.522 17 P HA -0.094 nan 4.420 nan 0.000 0.216 17 P C 2.219 179.578 177.300 0.099 0.000 1.150 17 P CA 1.725 64.917 63.100 0.153 0.000 0.843 17 P CB 0.128 32.078 31.700 0.417 0.000 0.787 18 S N -0.801 114.836 115.700 -0.105 0.000 2.356 18 S HA -0.089 4.381 4.470 -0.001 0.000 0.223 18 S C 2.184 176.770 174.600 -0.023 0.000 1.032 18 S CA 1.646 59.759 58.200 -0.144 0.000 1.005 18 S CB -1.378 61.648 63.200 -0.290 0.000 0.867 18 S HN 0.277 nan 8.310 nan 0.000 0.449 19 G N 0.920 109.707 108.800 -0.022 0.000 2.421 19 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.217 19 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.217 19 G C 1.386 176.279 174.900 -0.012 0.000 1.143 19 G CA 0.461 45.546 45.100 -0.026 0.000 0.784 19 G HN 0.372 nan 8.290 nan 0.000 0.541 20 M N 0.991 120.592 119.600 0.002 0.000 2.080 20 M HA -0.027 4.453 4.480 -0.001 0.000 0.260 20 M C 3.016 179.283 176.300 -0.054 0.000 1.068 20 M CA 1.551 56.824 55.300 -0.046 0.000 1.109 20 M CB -0.211 32.302 32.600 -0.146 0.000 1.342 20 M HN 0.295 nan 8.290 nan 0.000 0.405 21 A N -0.494 122.332 122.820 0.010 0.000 1.908 21 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 21 A C 2.003 179.591 177.584 0.007 0.000 1.181 21 A CA 1.992 54.076 52.037 0.078 0.000 0.627 21 A CB -0.740 18.388 19.000 0.214 0.000 0.818 21 A HN 0.468 nan 8.150 nan 0.000 0.445 22 Q N -0.187 119.599 119.800 -0.023 0.000 2.119 22 Q HA -0.033 4.307 4.340 -0.001 0.000 0.201 22 Q C 1.871 177.833 176.000 -0.064 0.000 0.972 22 Q CA 1.508 57.265 55.803 -0.077 0.000 0.847 22 Q CB -0.456 28.247 28.738 -0.057 0.000 0.903 22 Q HN 0.677 nan 8.270 nan 0.000 0.433 23 L N -0.259 120.925 121.223 -0.065 0.000 2.017 23 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 23 L C 2.569 179.371 176.870 -0.113 0.000 1.073 23 L CA 1.716 56.505 54.840 -0.085 0.000 0.745 23 L CB -0.440 41.598 42.059 -0.034 0.000 0.894 23 L HN 0.217 nan 8.230 nan 0.000 0.432 24 R N 0.634 121.057 120.500 -0.130 0.000 2.120 24 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 24 R C 2.172 178.246 176.300 -0.376 0.000 1.123 24 R CA 1.436 57.439 56.100 -0.163 0.000 0.975 24 R CB -0.368 29.860 30.300 -0.120 0.000 0.866 24 R HN 0.294 nan 8.270 nan 0.000 0.446 25 A N 0.183 122.626 122.820 -0.628 0.000 1.877 25 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 25 A C 1.985 179.004 177.584 -0.941 0.000 1.186 25 A CA 1.422 52.645 52.037 -1.356 0.000 0.620 25 A CB -0.809 17.427 19.000 -1.272 0.000 0.822 25 A HN 0.415 nan 8.150 nan 0.000 0.443 26 F N -0.083 119.535 119.950 -0.552 0.000 2.146 26 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 26 F C 2.694 178.299 175.800 -0.326 0.000 1.096 26 F CA 1.771 59.515 58.000 -0.426 0.000 1.275 26 F CB -0.328 38.425 39.000 -0.411 0.000 1.008 26 F HN 0.293 nan 8.300 nan 0.000 0.480 27 Q N 0.258 120.000 119.800 -0.097 0.000 2.096 27 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 27 Q C 2.274 178.225 176.000 -0.082 0.000 0.982 27 Q CA 2.039 57.810 55.803 -0.054 0.000 0.850 27 Q CB -0.355 28.371 28.738 -0.019 0.000 0.901 27 Q HN 0.325 nan 8.270 nan 0.000 0.422 28 S N 0.515 116.122 115.700 -0.156 0.000 2.370 28 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 28 S C 1.965 176.507 174.600 -0.096 0.000 1.033 28 S CA 1.195 59.336 58.200 -0.098 0.000 1.011 28 S CB -0.364 62.798 63.200 -0.064 0.000 0.852 28 S HN 0.588 nan 8.310 nan 0.000 0.457 29 A N 0.816 123.523 122.820 -0.188 0.000 1.978 29 A HA -0.192 4.128 4.320 -0.001 0.000 0.220 29 A C 2.062 179.612 177.584 -0.057 0.000 1.170 29 A CA 1.678 53.637 52.037 -0.131 0.000 0.636 29 A CB -0.550 18.336 19.000 -0.191 0.000 0.810 29 A HN 0.580 nan 8.150 nan 0.000 0.448 30 Q N -0.937 118.837 119.800 -0.043 0.000 2.137 30 Q HA -0.164 4.176 4.340 -0.001 0.000 0.198 30 Q C 1.927 177.922 176.000 -0.007 0.000 0.960 30 Q CA 1.440 57.236 55.803 -0.011 0.000 0.847 30 Q CB -0.053 28.689 28.738 0.006 0.000 0.915 30 Q HN 0.646 nan 8.270 nan 0.000 0.448 31 E N 0.849 121.043 120.200 -0.010 0.000 2.268 31 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 31 E C 0.799 177.400 176.600 0.002 0.000 0.995 31 E CA 1.131 57.530 56.400 -0.002 0.000 0.836 31 E CB 0.158 29.858 29.700 -0.001 0.000 0.763 31 E HN 0.183 nan 8.360 nan 0.000 0.491 32 K N -1.190 119.210 120.400 -0.000 0.000 2.387 32 K HA 0.239 4.558 4.320 -0.001 0.000 0.198 32 K C 0.607 177.208 176.600 0.002 0.000 1.022 32 K CA 0.431 56.721 56.287 0.005 0.000 1.128 32 K CB 0.625 33.131 32.500 0.010 0.000 0.853 32 K HN 0.239 nan 8.250 nan 0.000 0.523 33 G N 0.766 109.566 108.800 -0.000 0.000 2.159 33 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.227 33 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.227 33 G C 0.133 175.032 174.900 -0.001 0.000 0.986 33 G CA -0.058 45.043 45.100 0.001 0.000 0.651 33 G HN 0.420 nan 8.290 nan 0.000 0.523 34 A N -0.201 122.616 122.820 -0.005 0.000 2.286 34 A HA 0.731 5.051 4.320 -0.001 0.000 0.286 34 A C 0.316 177.900 177.584 -0.001 0.000 1.097 34 A CA 0.238 52.272 52.037 -0.005 0.000 0.821 34 A CB 0.639 19.630 19.000 -0.015 0.000 1.076 34 A HN 0.551 nan 8.150 nan 0.000 0.490 35 E N 1.177 121.378 120.200 0.002 0.000 2.044 35 E HA 0.406 4.755 4.350 -0.001 0.000 0.282 35 E C -0.213 176.391 176.600 0.007 0.000 1.031 35 E CA -0.301 56.101 56.400 0.003 0.000 0.824 35 E CB 0.166 29.867 29.700 0.003 0.000 1.076 35 E HN 0.556 nan 8.360 nan 0.000 0.395 36 I N 1.636 122.209 120.570 0.005 0.000 2.677 36 I HA 0.596 4.765 4.170 -0.001 0.000 0.305 36 I C -2.264 173.809 176.117 -0.074 0.000 0.988 36 I CA -2.751 58.551 61.300 0.003 0.000 1.260 36 I CB 0.853 38.871 38.000 0.030 0.000 1.410 36 I HN 0.303 nan 8.210 nan 0.000 0.523 37 P HA 0.053 nan 4.420 nan 0.000 0.271 37 P C -0.875 176.287 177.300 -0.230 0.000 1.244 37 P CA -0.164 62.829 63.100 -0.178 0.000 0.793 37 P CB 0.313 31.881 31.700 -0.221 0.000 0.984 38 E N 0.544 120.660 120.200 -0.140 0.000 2.384 38 E HA 0.145 4.495 4.350 -0.001 0.000 0.266 38 E C -0.339 176.142 176.600 -0.199 0.000 1.012 38 E CA 0.128 56.459 56.400 -0.114 0.000 0.901 38 E CB 0.231 29.905 29.700 -0.044 0.000 0.967 38 E HN 0.340 nan 8.360 nan 0.000 0.435 39 L N 2.243 123.323 121.223 -0.237 0.000 2.341 39 L HA 0.476 4.816 4.340 -0.001 0.000 0.278 39 L C -0.451 176.342 176.870 -0.129 0.000 1.005 39 L CA -1.036 53.600 54.840 -0.339 0.000 0.818 39 L CB 1.709 43.318 42.059 -0.749 0.000 1.259 39 L HN 0.130 nan 8.230 nan 0.000 0.418 40 V N 1.772 121.592 119.914 -0.157 0.000 2.487 40 V HA 0.349 4.469 4.120 -0.001 0.000 0.298 40 V C -0.548 175.204 176.094 -0.570 0.000 1.028 40 V CA -0.604 61.522 62.300 -0.290 0.000 0.860 40 V CB 2.074 33.782 31.823 -0.193 0.000 0.991 40 V HN 0.929 nan 8.190 nan 0.000 0.427 41 C N 6.411 125.377 119.300 -0.557 0.000 2.351 41 C HA 0.790 5.249 4.460 -0.001 0.000 0.326 41 C C -0.721 173.877 174.990 -0.653 0.000 1.272 41 C CA -0.599 58.097 59.018 -0.537 0.000 1.650 41 C CB -0.063 27.496 27.740 -0.302 0.000 2.257 41 C HN 0.679 nan 8.230 nan 0.000 0.505 42 F N 4.038 123.846 119.950 -0.237 0.000 2.427 42 F HA 0.581 5.108 4.527 -0.001 0.000 0.346 42 F C 0.224 175.885 175.800 -0.232 0.000 1.120 42 F CA -0.208 57.655 58.000 -0.229 0.000 1.033 42 F CB 1.415 40.275 39.000 -0.233 0.000 1.126 42 F HN 0.613 nan 8.300 nan 0.000 0.462 43 E N 2.674 122.846 120.200 -0.048 0.000 2.246 43 E HA 0.284 4.634 4.350 -0.001 0.000 0.266 43 E C 0.166 176.805 176.600 0.066 0.000 0.880 43 E CA -0.760 55.615 56.400 -0.041 0.000 0.762 43 E CB 1.374 30.993 29.700 -0.134 0.000 1.180 43 E HN 0.594 nan 8.360 nan 0.000 0.416 44 K N 3.009 123.448 120.400 0.064 0.000 2.228 44 K HA 0.073 4.393 4.320 -0.001 0.000 0.202 44 K C 0.315 176.998 176.600 0.138 0.000 1.051 44 K CA 0.434 56.783 56.287 0.104 0.000 0.960 44 K CB 0.203 32.747 32.500 0.073 0.000 0.743 44 K HN 0.483 nan 8.250 nan 0.000 0.458 45 Q N 0.005 119.896 119.800 0.152 0.000 2.407 45 Q HA 0.272 4.611 4.340 -0.001 0.000 0.214 45 Q C 0.869 177.022 176.000 0.255 0.000 1.043 45 Q CA -0.037 55.867 55.803 0.167 0.000 0.983 45 Q CB 1.063 29.898 28.738 0.162 0.000 1.211 45 Q HN 0.315 nan 8.270 nan 0.000 0.564 46 A N 0.250 123.157 122.820 0.146 0.000 2.123 46 A HA -0.005 4.314 4.320 -0.001 0.000 0.214 46 A C 0.134 177.580 177.584 -0.229 0.000 1.152 46 A CA 0.858 52.921 52.037 0.044 0.000 0.728 46 A CB 0.276 19.280 19.000 0.007 0.000 0.814 46 A HN 0.662 nan 8.150 nan 0.000 0.464 47 D N -2.513 117.845 120.400 -0.069 0.000 2.579 47 D HA 0.480 5.120 4.640 -0.001 0.000 0.257 47 D C -0.802 175.732 176.300 0.391 0.000 1.176 47 D CA -0.616 53.244 54.000 -0.233 0.000 0.914 47 D CB 0.823 41.633 40.800 0.018 0.000 1.431 47 D HN 0.183 nan 8.370 nan 0.000 0.454 48 W N 0.731 122.258 121.300 0.377 0.000 2.166 48 W HA 0.625 5.284 4.660 -0.001 0.000 0.364 48 W C 0.799 177.614 176.519 0.495 0.000 1.344 48 W CA -0.662 56.968 57.345 0.475 0.000 1.471 48 W CB -0.814 28.891 29.460 0.407 0.000 1.220 48 W HN 0.694 nan 8.180 nan 0.000 0.666 49 G N -1.379 107.814 108.800 0.655 0.000 2.296 49 G HA2 0.254 4.213 3.960 -0.001 0.000 0.188 49 G HA3 0.254 4.213 3.960 -0.001 0.000 0.188 49 G C 1.030 176.275 174.900 0.575 0.000 1.000 49 G CA 0.584 46.098 45.100 0.689 0.000 0.672 49 G HN 1.942 nan 8.290 nan 0.000 0.483 50 G N 0.504 109.545 108.800 0.402 0.000 2.629 50 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.313 50 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.313 50 G C 1.208 176.292 174.900 0.306 0.000 1.217 50 G CA 1.491 46.765 45.100 0.290 0.000 0.994 50 G HN 0.993 nan 8.290 nan 0.000 0.549 51 Q N -0.293 119.671 119.800 0.273 0.000 2.152 51 Q HA -0.153 4.187 4.340 -0.001 0.000 0.206 51 Q C 2.498 178.383 176.000 -0.191 0.000 0.985 51 Q CA 2.617 58.412 55.803 -0.013 0.000 0.863 51 Q CB -0.223 28.376 28.738 -0.231 0.000 0.904 51 Q HN 0.769 nan 8.270 nan 0.000 0.422 52 W N 1.030 122.384 121.300 0.090 0.000 2.678 52 W HA -0.016 4.643 4.660 -0.001 0.000 0.256 52 W C 0.877 177.068 176.519 -0.547 0.000 1.280 52 W CA -0.211 57.087 57.345 -0.079 0.000 1.345 52 W CB -0.224 29.341 29.460 0.176 0.000 1.118 52 W HN 0.032 nan 8.180 nan 0.000 0.629 53 N N 1.301 119.882 118.700 -0.198 0.000 2.466 53 N HA -0.084 4.656 4.740 -0.001 0.000 0.263 53 N C -0.783 174.610 175.510 -0.195 0.000 1.178 53 N CA -0.426 52.408 53.050 -0.360 0.000 0.983 53 N CB -0.511 38.011 38.487 0.058 0.000 1.331 53 N HN 0.100 nan 8.380 nan 0.000 0.500 54 Y N 2.750 122.843 120.300 -0.345 0.000 2.497 54 Y HA 0.256 4.806 4.550 -0.001 0.000 0.334 54 Y C 0.396 176.222 175.900 -0.123 0.000 1.199 54 Y CA 0.481 58.461 58.100 -0.201 0.000 1.425 54 Y CB 0.672 39.028 38.460 -0.173 0.000 1.291 54 Y HN 0.355 nan 8.280 nan 0.000 0.562 55 T N 6.963 120.903 114.554 -1.024 0.000 2.912 55 T HA 0.169 4.518 4.350 -0.001 0.000 0.299 55 T C 0.377 174.489 174.700 -0.981 0.000 1.052 55 T CA -0.561 61.078 62.100 -0.768 0.000 0.996 55 T CB 0.317 68.865 68.868 -0.533 0.000 1.070 55 T HN 0.861 nan 8.240 nan 0.000 0.465 56 W N 4.164 125.209 121.300 -0.425 0.000 2.595 56 W HA 0.137 4.797 4.660 -0.001 0.000 0.257 56 W C 0.321 176.722 176.519 -0.198 0.000 1.267 56 W CA -0.455 56.752 57.345 -0.231 0.000 1.300 56 W CB -0.697 28.734 29.460 -0.048 0.000 1.120 56 W HN 0.468 nan 8.180 nan 0.000 0.618 57 R N 1.387 121.242 120.500 -1.074 0.000 2.694 57 R HA 0.304 4.644 4.340 -0.001 0.000 0.268 57 R C -0.296 175.748 176.300 -0.427 0.000 1.061 57 R CA 0.559 56.087 56.100 -0.953 0.000 1.133 57 R CB 0.572 30.264 30.300 -1.013 0.000 1.020 57 R HN -0.255 nan 8.270 nan 0.000 0.475 58 T N 0.169 114.561 114.554 -0.270 0.000 2.912 58 T HA 0.481 4.831 4.350 -0.001 0.000 0.299 58 T C 0.588 175.250 174.700 -0.063 0.000 1.052 58 T CA 0.428 62.450 62.100 -0.130 0.000 0.996 58 T CB 1.799 70.638 68.868 -0.048 0.000 1.070 58 T HN 0.836 nan 8.240 nan 0.000 0.465 59 G N 2.980 111.785 108.800 0.009 0.000 3.879 59 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.318 59 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.318 59 G C -0.792 174.121 174.900 0.022 0.000 1.344 59 G CA 0.232 45.356 45.100 0.040 0.000 1.024 59 G HN 0.699 nan 8.290 nan 0.000 0.681 60 L N 2.751 123.965 121.223 -0.016 0.000 2.342 60 L HA 0.657 4.997 4.340 -0.001 0.000 0.271 60 L C 0.354 177.176 176.870 -0.080 0.000 1.008 60 L CA -0.438 54.386 54.840 -0.026 0.000 0.818 60 L CB 1.598 43.649 42.059 -0.014 0.000 1.296 60 L HN 0.859 nan 8.230 nan 0.000 0.427 61 D N -0.033 120.313 120.400 -0.090 0.000 2.478 61 D HA 0.103 4.743 4.640 -0.001 0.000 0.274 61 D C 0.768 176.992 176.300 -0.126 0.000 1.234 61 D CA -0.181 53.733 54.000 -0.143 0.000 1.069 61 D CB 0.336 41.057 40.800 -0.132 0.000 1.113 61 D HN 0.640 nan 8.370 nan 0.000 0.571 62 E N -0.773 119.350 120.200 -0.128 0.000 2.267 62 E HA -0.211 4.138 4.350 -0.001 0.000 0.197 62 E C 0.785 177.317 176.600 -0.112 0.000 0.998 62 E CA 1.283 57.633 56.400 -0.084 0.000 0.830 62 E CB -0.750 28.919 29.700 -0.050 0.000 0.751 62 E HN 0.479 nan 8.360 nan 0.000 0.491 63 N N -0.115 118.459 118.700 -0.210 0.000 2.280 63 N HA 0.161 4.900 4.740 -0.001 0.000 0.192 63 N C 0.753 176.121 175.510 -0.238 0.000 1.109 63 N CA 0.286 53.114 53.050 -0.369 0.000 0.855 63 N CB 1.179 39.057 38.487 -1.014 0.000 0.974 63 N HN 0.310 nan 8.380 nan 0.000 0.482 64 G N 0.454 109.179 108.800 -0.125 0.000 2.179 64 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 64 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 64 G C -0.262 174.623 174.900 -0.026 0.000 0.977 64 G CA -0.135 44.934 45.100 -0.051 0.000 0.641 64 G HN 0.238 nan 8.290 nan 0.000 0.533 65 E N 1.169 121.337 120.200 -0.053 0.000 2.331 65 E HA 0.366 4.716 4.350 -0.001 0.000 0.272 65 E C -2.358 174.256 176.600 0.024 0.000 1.036 65 E CA -2.146 54.261 56.400 0.013 0.000 0.864 65 E CB 0.577 30.291 29.700 0.024 0.000 1.035 65 E HN 0.138 nan 8.360 nan 0.000 0.408 66 P HA -0.081 nan 4.420 nan 0.000 0.261 66 P C -0.207 177.149 177.300 0.093 0.000 1.173 66 P CA 0.136 63.280 63.100 0.075 0.000 0.760 66 P CB 0.312 32.069 31.700 0.096 0.000 0.783 67 V N 3.904 123.869 119.914 0.086 0.000 2.493 67 V HA -0.109 4.010 4.120 -0.001 0.000 0.292 67 V C 1.807 178.020 176.094 0.199 0.000 1.016 67 V CA 0.789 63.136 62.300 0.079 0.000 1.097 67 V CB -0.060 31.753 31.823 -0.017 0.000 0.947 67 V HN 0.694 nan 8.190 nan 0.000 0.479 68 H N 3.356 122.472 119.070 0.077 0.000 2.355 68 H HA 0.065 4.621 4.556 -0.001 0.000 0.303 68 H C 1.704 177.123 175.328 0.151 0.000 1.061 68 H CA 1.409 57.528 56.048 0.118 0.000 1.368 68 H CB 0.318 30.124 29.762 0.072 0.000 1.412 68 H HN 0.632 nan 8.280 nan 0.000 0.523 69 S N -0.483 115.255 115.700 0.063 0.000 2.549 69 S HA 0.091 4.560 4.470 -0.001 0.000 0.279 69 S C 0.732 175.244 174.600 -0.147 0.000 1.321 69 S CA -0.062 58.107 58.200 -0.050 0.000 1.054 69 S CB 0.748 63.894 63.200 -0.090 0.000 0.899 69 S HN 0.463 nan 8.310 nan 0.000 0.497 70 S N 4.390 120.035 115.700 -0.091 0.000 2.557 70 S HA 0.261 4.731 4.470 -0.001 0.000 0.223 70 S C 0.405 175.016 174.600 0.019 0.000 0.969 70 S CA -0.194 58.003 58.200 -0.005 0.000 0.927 70 S CB -0.099 63.245 63.200 0.241 0.000 0.806 70 S HN 0.679 nan 8.310 nan 0.000 0.489 71 M N 2.113 121.649 119.600 -0.106 0.000 2.250 71 M HA 0.360 4.839 4.480 -0.001 0.000 0.344 71 M C -0.552 175.771 176.300 0.038 0.000 1.150 71 M CA -0.357 54.827 55.300 -0.193 0.000 1.147 71 M CB 0.766 33.208 32.600 -0.263 0.000 1.498 71 M HN 0.317 nan 8.290 nan 0.000 0.461 72 Y N -1.027 119.401 120.300 0.213 0.000 2.630 72 Y HA 0.678 5.227 4.550 -0.001 0.000 0.337 72 Y C -0.242 175.676 175.900 0.029 0.000 1.051 72 Y CA -1.765 56.460 58.100 0.208 0.000 1.121 72 Y CB 0.428 39.017 38.460 0.215 0.000 1.299 72 Y HN 0.401 nan 8.280 nan 0.000 0.498 73 R N 0.719 121.185 120.500 -0.057 0.000 2.638 73 R HA -0.059 4.281 4.340 -0.001 0.000 0.268 73 R C -0.873 175.217 176.300 -0.350 0.000 1.006 73 R CA 0.424 56.158 56.100 -0.609 0.000 1.088 73 R CB -0.719 28.839 30.300 -1.237 0.000 0.950 73 R HN 1.038 nan 8.270 nan 0.000 0.419 74 Y N -2.948 117.434 120.300 0.136 0.000 4.879 74 Y HA -0.260 4.290 4.550 -0.001 0.000 0.247 74 Y C 0.432 176.625 175.900 0.489 0.000 0.985 74 Y CA -0.049 58.236 58.100 0.309 0.000 2.000 74 Y CB -2.376 36.188 38.460 0.174 0.000 1.519 74 Y HN 0.594 nan 8.280 nan 0.000 0.613 75 L N 0.553 122.055 121.223 0.465 0.000 2.380 75 L HA 0.401 4.740 4.340 -0.001 0.000 0.273 75 L C -0.150 177.122 176.870 0.670 0.000 1.138 75 L CA -0.076 55.007 54.840 0.404 0.000 0.832 75 L CB 0.363 42.335 42.059 -0.145 0.000 1.124 75 L HN 0.161 nan 8.230 nan 0.000 0.454 76 W N 2.538 124.006 121.300 0.279 0.000 2.882 76 W HA 0.388 5.048 4.660 -0.001 0.000 0.345 76 W C -0.012 176.676 176.519 0.282 0.000 1.125 76 W CA -1.163 56.340 57.345 0.264 0.000 1.167 76 W CB 1.286 30.929 29.460 0.305 0.000 1.431 76 W HN 0.536 nan 8.180 nan 0.000 0.543 77 S N 1.619 117.617 115.700 0.497 0.000 2.642 77 S HA -0.140 4.330 4.470 -0.001 0.000 0.308 77 S C 1.022 175.935 174.600 0.522 0.000 1.255 77 S CA 0.987 59.446 58.200 0.431 0.000 1.057 77 S CB 0.383 63.732 63.200 0.248 0.000 0.785 77 S HN 0.452 nan 8.310 nan 0.000 0.500 78 D N 3.373 124.020 120.400 0.411 0.000 2.333 78 D HA 0.207 4.847 4.640 -0.001 0.000 0.208 78 D C 0.811 177.409 176.300 0.495 0.000 0.984 78 D CA 0.639 54.947 54.000 0.514 0.000 0.873 78 D CB -0.382 40.652 40.800 0.390 0.000 0.935 78 D HN 0.578 nan 8.370 nan 0.000 0.521 79 G N -0.512 108.324 108.800 0.061 0.000 2.818 79 G HA2 0.570 4.530 3.960 -0.001 0.000 0.286 79 G HA3 0.570 4.530 3.960 -0.001 0.000 0.286 79 G C -3.042 171.521 174.900 -0.561 0.000 1.364 79 G CA -1.804 42.933 45.100 -0.604 0.000 0.938 79 G HN -0.166 nan 8.290 nan 0.000 0.490 80 P HA 0.127 nan 4.420 nan 0.000 0.267 80 P C 0.775 177.703 177.300 -0.620 0.000 1.205 80 P CA -0.259 62.274 63.100 -0.944 0.000 0.765 80 P CB 1.151 32.187 31.700 -1.106 0.000 0.828 81 K N 3.024 123.110 120.400 -0.523 0.000 2.127 81 K HA -0.265 4.054 4.320 -0.001 0.000 0.208 81 K C 0.983 177.443 176.600 -0.233 0.000 1.047 81 K CA 1.857 57.922 56.287 -0.371 0.000 0.927 81 K CB -0.453 31.678 32.500 -0.615 0.000 0.716 81 K HN 0.155 nan 8.250 nan 0.000 0.450 82 E N 0.619 120.644 120.200 -0.292 0.000 2.209 82 E HA -0.130 4.219 4.350 -0.001 0.000 0.196 82 E C 1.778 178.243 176.600 -0.224 0.000 0.993 82 E CA 1.343 57.640 56.400 -0.173 0.000 0.819 82 E CB -0.372 29.229 29.700 -0.165 0.000 0.745 82 E HN 0.403 nan 8.360 nan 0.000 0.477 83 C N -0.225 118.823 119.300 -0.420 0.000 2.539 83 C HA 0.089 4.549 4.460 -0.001 0.000 0.268 83 C C 1.592 176.402 174.990 -0.301 0.000 1.395 83 C CA 0.156 58.845 59.018 -0.548 0.000 1.757 83 C CB -0.937 26.131 27.740 -1.121 0.000 1.851 83 C HN 0.442 nan 8.230 nan 0.000 0.545 84 L N -1.188 119.907 121.223 -0.214 0.000 2.966 84 L HA 0.424 4.764 4.340 -0.001 0.000 0.262 84 L C 0.363 177.163 176.870 -0.117 0.000 1.165 84 L CA 0.196 54.933 54.840 -0.172 0.000 0.978 84 L CB -0.963 40.908 42.059 -0.314 0.000 1.337 84 L HN 0.096 nan 8.230 nan 0.000 0.563 85 E N 1.241 121.409 120.200 -0.053 0.000 2.465 85 E HA 0.036 4.386 4.350 -0.001 0.000 0.260 85 E C -0.797 175.713 176.600 -0.149 0.000 0.980 85 E CA -0.370 55.972 56.400 -0.097 0.000 0.927 85 E CB 0.329 30.082 29.700 0.088 0.000 0.934 85 E HN 0.244 nan 8.360 nan 0.000 0.459 86 F N 3.120 123.084 119.950 0.023 0.000 2.578 86 F HA 0.076 4.603 4.527 -0.001 0.000 0.376 86 F C 1.384 177.119 175.800 -0.108 0.000 1.085 86 F CA 0.396 58.369 58.000 -0.045 0.000 1.260 86 F CB 0.566 39.542 39.000 -0.040 0.000 1.095 86 F HN 0.669 nan 8.300 nan 0.000 0.573 87 A N 2.463 125.292 122.820 0.016 0.000 1.908 87 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 87 A C 1.827 179.361 177.584 -0.082 0.000 1.181 87 A CA 1.874 53.842 52.037 -0.115 0.000 0.627 87 A CB -0.642 18.196 19.000 -0.269 0.000 0.818 87 A HN 0.775 nan 8.150 nan 0.000 0.445 88 D N -3.705 116.652 120.400 -0.073 0.000 2.339 88 D HA 0.073 4.713 4.640 -0.001 0.000 0.217 88 D C -0.181 176.157 176.300 0.062 0.000 1.050 88 D CA 0.048 54.015 54.000 -0.055 0.000 0.856 88 D CB -0.096 40.644 40.800 -0.101 0.000 0.922 88 D HN 0.393 nan 8.370 nan 0.000 0.518 89 Y N 1.485 121.745 120.300 -0.067 0.000 2.301 89 Y HA 0.318 4.868 4.550 -0.000 0.000 0.325 89 Y C -0.595 175.340 175.900 0.059 0.000 1.103 89 Y CA -1.067 56.989 58.100 -0.073 0.000 1.182 89 Y CB 1.067 39.363 38.460 -0.274 0.000 1.139 89 Y HN -0.074 nan 8.280 nan 0.000 0.443 90 T N 0.738 115.167 114.554 -0.208 0.000 2.912 90 T HA 0.303 4.653 4.350 -0.001 0.000 0.280 90 T C 0.869 175.511 174.700 -0.098 0.000 0.989 90 T CA -0.312 61.736 62.100 -0.088 0.000 0.995 90 T CB 0.788 69.649 68.868 -0.012 0.000 1.077 90 T HN 0.397 nan 8.240 nan 0.000 0.531 91 F N 0.848 120.845 119.950 0.078 0.000 2.134 91 F HA -0.002 4.525 4.527 -0.000 0.000 0.299 91 F C 2.221 178.111 175.800 0.150 0.000 1.097 91 F CA 1.461 59.514 58.000 0.088 0.000 1.264 91 F CB -0.578 38.411 39.000 -0.019 0.000 1.001 91 F HN 0.553 nan 8.300 nan 0.000 0.479 92 D N -0.176 120.368 120.400 0.240 0.000 2.117 92 D HA -0.190 4.449 4.640 -0.001 0.000 0.197 92 D C 2.130 178.475 176.300 0.075 0.000 0.987 92 D CA 1.236 55.331 54.000 0.158 0.000 0.829 92 D CB -0.588 40.271 40.800 0.100 0.000 0.961 92 D HN 0.402 nan 8.370 nan 0.000 0.460 93 E N -0.218 119.968 120.200 -0.023 0.000 2.058 93 E HA -0.265 4.084 4.350 -0.001 0.000 0.194 93 E C 2.025 178.532 176.600 -0.156 0.000 0.997 93 E CA 1.128 57.458 56.400 -0.117 0.000 0.801 93 E CB -0.019 29.544 29.700 -0.228 0.000 0.746 93 E HN 0.373 nan 8.360 nan 0.000 0.450 94 H N -1.334 117.537 119.070 -0.332 0.000 2.333 94 H HA -0.056 4.500 4.556 -0.001 0.000 0.302 94 H C 1.389 176.563 175.328 -0.256 0.000 1.075 94 H CA 1.992 57.833 56.048 -0.346 0.000 1.348 94 H CB -0.076 29.433 29.762 -0.422 0.000 1.393 94 H HN 0.155 nan 8.280 nan 0.000 0.509 95 F N -0.691 119.319 119.950 0.100 0.000 2.698 95 F HA 0.240 4.766 4.527 -0.001 0.000 0.295 95 F C 2.248 178.059 175.800 0.018 0.000 1.124 95 F CA 0.785 58.824 58.000 0.065 0.000 1.426 95 F CB 0.193 39.307 39.000 0.190 0.000 1.120 95 F HN 0.448 nan 8.300 nan 0.000 0.583 96 G N 0.745 109.636 108.800 0.152 0.000 2.245 96 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.264 96 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.264 96 G C 0.348 175.311 174.900 0.105 0.000 0.985 96 G CA 0.785 45.944 45.100 0.097 0.000 0.625 96 G HN 0.524 nan 8.290 nan 0.000 0.536 97 K N -0.856 119.630 120.400 0.143 0.000 2.555 97 K HA 0.692 5.012 4.320 -0.001 0.000 0.279 97 K C -3.392 173.259 176.600 0.085 0.000 0.986 97 K CA -2.042 54.299 56.287 0.090 0.000 0.880 97 K CB 1.645 34.182 32.500 0.062 0.000 1.474 97 K HN 0.014 nan 8.250 nan 0.000 0.433 98 P HA 0.288 nan 4.420 nan 0.000 0.275 98 P C -0.617 176.651 177.300 -0.052 0.000 1.228 98 P CA -0.419 62.683 63.100 0.005 0.000 0.786 98 P CB 0.422 32.122 31.700 0.000 0.000 0.927 99 I N -2.201 118.299 120.570 -0.118 0.000 3.074 99 I HA 0.834 5.004 4.170 -0.001 0.000 0.310 99 I C -0.297 175.726 176.117 -0.155 0.000 1.153 99 I CA -1.818 59.379 61.300 -0.172 0.000 0.993 99 I CB 1.851 39.685 38.000 -0.277 0.000 1.237 99 I HN 0.292 nan 8.210 nan 0.000 0.443 100 A N 1.941 124.693 122.820 -0.114 0.000 2.387 100 A HA 0.325 4.645 4.320 -0.001 0.000 0.251 100 A C 1.007 178.551 177.584 -0.067 0.000 1.113 100 A CA 0.166 52.184 52.037 -0.032 0.000 0.794 100 A CB 0.039 19.062 19.000 0.038 0.000 1.069 100 A HN 0.819 nan 8.150 nan 0.000 0.506 101 S N -1.395 114.308 115.700 0.005 0.000 2.527 101 S HA 0.102 4.572 4.470 -0.001 0.000 0.222 101 S C -0.561 173.817 174.600 -0.369 0.000 0.985 101 S CA 0.805 58.903 58.200 -0.171 0.000 0.921 101 S CB -0.290 62.897 63.200 -0.023 0.000 0.772 101 S HN 0.535 nan 8.310 nan 0.000 0.529 102 Y N 1.321 121.645 120.300 0.040 0.000 2.584 102 Y HA 0.365 4.914 4.550 -0.001 0.000 0.358 102 Y C -2.896 172.928 175.900 -0.127 0.000 1.028 102 Y CA -2.670 55.477 58.100 0.078 0.000 1.148 102 Y CB 0.558 39.192 38.460 0.289 0.000 1.126 102 Y HN 0.050 nan 8.280 nan 0.000 0.658 103 P HA 0.157 nan 4.420 nan 0.000 0.275 103 P C -2.562 174.373 177.300 -0.609 0.000 1.228 103 P CA -1.490 61.165 63.100 -0.741 0.000 0.786 103 P CB 0.561 31.915 31.700 -0.576 0.000 0.927 104 P HA 0.072 nan 4.420 nan 0.000 0.269 104 P C 1.206 178.449 177.300 -0.094 0.000 1.215 104 P CA -0.192 62.545 63.100 -0.605 0.000 0.780 104 P CB 0.444 31.733 31.700 -0.684 0.000 0.898 105 R N 2.206 122.809 120.500 0.172 0.000 2.159 105 R HA -0.284 4.056 4.340 -0.001 0.000 0.252 105 R C 1.788 178.304 176.300 0.360 0.000 1.144 105 R CA 2.279 58.593 56.100 0.358 0.000 0.961 105 R CB -0.542 29.886 30.300 0.212 0.000 0.877 105 R HN 0.559 nan 8.270 nan 0.000 0.444 106 E N -0.513 119.821 120.200 0.223 0.000 2.160 106 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 106 E C 1.862 178.673 176.600 0.352 0.000 0.991 106 E CA 1.374 57.961 56.400 0.311 0.000 0.810 106 E CB 0.191 30.018 29.700 0.213 0.000 0.742 106 E HN 0.256 nan 8.360 nan 0.000 0.466 107 V N 0.785 120.811 119.914 0.186 0.000 2.346 107 V HA -0.194 3.926 4.120 -0.001 0.000 0.244 107 V C 2.322 178.616 176.094 0.333 0.000 1.037 107 V CA 1.034 63.453 62.300 0.198 0.000 1.029 107 V CB -0.295 31.423 31.823 -0.174 0.000 0.663 107 V HN 0.316 nan 8.190 nan 0.000 0.454 108 L N -1.453 119.908 121.223 0.230 0.000 2.083 108 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 108 L C 2.353 179.344 176.870 0.202 0.000 1.083 108 L CA 1.914 56.874 54.840 0.200 0.000 0.752 108 L CB -0.477 41.583 42.059 0.001 0.000 0.899 108 L HN 0.509 nan 8.230 nan 0.000 0.433 109 W N 1.508 122.861 121.300 0.089 0.000 2.358 109 W HA -0.249 4.410 4.660 -0.001 0.000 0.303 109 W C 2.214 178.765 176.519 0.053 0.000 1.208 109 W CA 1.822 59.216 57.345 0.083 0.000 1.274 109 W CB -0.354 29.252 29.460 0.244 0.000 1.138 109 W HN 0.228 nan 8.180 nan 0.000 0.515 110 D N -1.839 118.664 120.400 0.171 0.000 2.117 110 D HA -0.302 4.338 4.640 -0.001 0.000 0.197 110 D C 2.081 178.266 176.300 -0.191 0.000 0.987 110 D CA 1.754 55.769 54.000 0.025 0.000 0.829 110 D CB -0.585 40.398 40.800 0.304 0.000 0.961 110 D HN 0.212 nan 8.370 nan 0.000 0.460 111 Y N 1.383 121.485 120.300 -0.330 0.000 2.145 111 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 111 Y C 2.050 177.677 175.900 -0.455 0.000 1.145 111 Y CA 1.911 59.588 58.100 -0.705 0.000 1.148 111 Y CB -0.570 37.763 38.460 -0.213 0.000 0.981 111 Y HN 0.192 nan 8.280 nan 0.000 0.507 112 I N -0.989 119.333 120.570 -0.412 0.000 2.546 112 I HA -0.175 3.994 4.170 -0.001 0.000 0.255 112 I C 1.878 177.587 176.117 -0.680 0.000 1.163 112 I CA 1.531 62.515 61.300 -0.526 0.000 1.457 112 I CB -0.456 37.234 38.000 -0.517 0.000 1.092 112 I HN 0.150 nan 8.210 nan 0.000 0.434 113 K N 1.484 121.474 120.400 -0.683 0.000 2.148 113 K HA -0.012 4.308 4.320 -0.001 0.000 0.204 113 K C 2.180 178.436 176.600 -0.572 0.000 1.050 113 K CA 1.320 57.159 56.287 -0.747 0.000 0.942 113 K CB -0.383 31.709 32.500 -0.679 0.000 0.724 113 K HN 0.578 nan 8.250 nan 0.000 0.446 114 G N 1.161 109.677 108.800 -0.473 0.000 2.422 114 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.218 114 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.218 114 G C 1.458 175.943 174.900 -0.691 0.000 1.146 114 G CA 0.541 45.463 45.100 -0.296 0.000 0.769 114 G HN 0.215 nan 8.290 nan 0.000 0.547 115 R N 0.136 119.920 120.500 -1.192 0.000 2.073 115 R HA -0.092 4.248 4.340 -0.001 0.000 0.234 115 R C 2.796 178.619 176.300 -0.794 0.000 1.134 115 R CA 1.986 57.241 56.100 -1.409 0.000 0.952 115 R CB -0.326 29.061 30.300 -1.521 0.000 0.850 115 R HN 0.372 nan 8.270 nan 0.000 0.433 116 V N -1.908 117.584 119.914 -0.703 0.000 2.591 116 V HA -0.071 4.049 4.120 -0.001 0.000 0.249 116 V C 1.669 177.626 176.094 -0.228 0.000 1.053 116 V CA 1.528 63.525 62.300 -0.505 0.000 1.068 116 V CB -0.544 30.814 31.823 -0.775 0.000 0.689 116 V HN 0.264 nan 8.190 nan 0.000 0.462 117 E N 0.930 121.007 120.200 -0.205 0.000 2.077 117 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 117 E C 2.263 178.831 176.600 -0.052 0.000 0.989 117 E CA 1.589 57.991 56.400 0.004 0.000 0.800 117 E CB -0.229 29.471 29.700 0.001 0.000 0.746 117 E HN 0.669 nan 8.360 nan 0.000 0.452 118 K N 0.637 120.946 120.400 -0.152 0.000 2.097 118 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 118 K C 1.986 178.526 176.600 -0.100 0.000 1.049 118 K CA 1.159 57.374 56.287 -0.121 0.000 0.933 118 K CB -0.073 32.325 32.500 -0.169 0.000 0.717 118 K HN 0.092 nan 8.250 nan 0.000 0.442 119 A N 0.530 123.269 122.820 -0.135 0.000 2.121 119 A HA 0.069 4.389 4.320 -0.001 0.000 0.218 119 A C 1.412 178.993 177.584 -0.005 0.000 1.154 119 A CA 1.112 53.101 52.037 -0.079 0.000 0.679 119 A CB -0.729 18.203 19.000 -0.113 0.000 0.795 119 A HN 0.576 nan 8.150 nan 0.000 0.458 120 G N -0.829 107.979 108.800 0.014 0.000 2.283 120 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.280 120 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.280 120 G C 0.799 175.742 174.900 0.070 0.000 1.029 120 G CA 1.001 46.122 45.100 0.035 0.000 0.840 120 G HN 1.565 nan 8.290 nan 0.000 0.505 121 V N -2.729 117.287 119.914 0.171 0.000 3.649 121 V HA 0.333 4.453 4.120 -0.001 0.000 0.275 121 V C 2.217 178.471 176.094 0.266 0.000 1.281 121 V CA 1.426 63.900 62.300 0.289 0.000 1.143 121 V CB -0.138 31.863 31.823 0.297 0.000 0.892 121 V HN 0.413 nan 8.190 nan 0.000 0.441 122 R N 2.272 122.889 120.500 0.195 0.000 2.159 122 R HA -0.171 4.169 4.340 -0.001 0.000 0.237 122 R C 2.303 178.547 176.300 -0.094 0.000 1.131 122 R CA 1.938 58.040 56.100 0.003 0.000 0.982 122 R CB -0.143 30.043 30.300 -0.191 0.000 0.868 122 R HN 0.817 nan 8.270 nan 0.000 0.453 123 K N -1.082 119.195 120.400 -0.206 0.000 2.362 123 K HA -0.159 4.160 4.320 -0.001 0.000 0.200 123 K C 0.760 177.122 176.600 -0.397 0.000 1.046 123 K CA 1.293 57.383 56.287 -0.329 0.000 0.952 123 K CB -0.123 32.109 32.500 -0.447 0.000 0.753 123 K HN 0.256 nan 8.250 nan 0.000 0.466 124 Y N 1.448 121.685 120.300 -0.104 0.000 2.546 124 Y HA 0.266 4.816 4.550 -0.001 0.000 0.287 124 Y C 0.796 176.550 175.900 -0.244 0.000 1.158 124 Y CA -0.271 57.733 58.100 -0.160 0.000 1.307 124 Y CB 0.142 38.507 38.460 -0.158 0.000 1.036 124 Y HN -0.061 nan 8.280 nan 0.000 0.532 125 I N 1.097 121.570 120.570 -0.161 0.000 2.359 125 I HA 0.281 4.451 4.170 -0.001 0.000 0.294 125 I C -0.110 175.765 176.117 -0.404 0.000 0.987 125 I CA -0.706 60.355 61.300 -0.398 0.000 1.225 125 I CB 1.359 38.938 38.000 -0.702 0.000 1.366 125 I HN -0.139 nan 8.210 nan 0.000 0.466 126 R N 5.838 126.117 120.500 -0.368 0.000 2.230 126 R HA 0.400 4.740 4.340 -0.001 0.000 0.337 126 R C -0.892 175.304 176.300 -0.174 0.000 1.063 126 R CA -0.489 55.522 56.100 -0.149 0.000 0.935 126 R CB 0.515 30.839 30.300 0.040 0.000 1.121 126 R HN 0.344 nan 8.270 nan 0.000 0.486 127 F N 1.390 121.352 119.950 0.020 0.000 2.435 127 F HA 0.010 4.536 4.527 -0.000 0.000 0.316 127 F C 1.778 177.622 175.800 0.073 0.000 1.220 127 F CA 0.083 58.101 58.000 0.030 0.000 1.241 127 F CB 0.307 39.296 39.000 -0.020 0.000 1.234 127 F HN 0.632 nan 8.300 nan 0.000 0.569 128 N N -0.291 118.597 118.700 0.314 0.000 2.714 128 N HA -0.203 4.537 4.740 -0.001 0.000 0.250 128 N C -1.068 174.578 175.510 0.227 0.000 1.117 128 N CA 0.546 53.741 53.050 0.241 0.000 0.719 128 N CB -0.567 38.047 38.487 0.212 0.000 1.081 128 N HN 0.567 nan 8.380 nan 0.000 0.557 129 T N 0.361 115.019 114.554 0.173 0.000 2.815 129 T HA 0.602 4.952 4.350 -0.001 0.000 0.289 129 T C -0.216 174.494 174.700 0.017 0.000 1.000 129 T CA -0.221 61.932 62.100 0.090 0.000 0.958 129 T CB 1.723 70.683 68.868 0.154 0.000 0.944 129 T HN 0.340 nan 8.240 nan 0.000 0.442 130 A N 3.114 125.903 122.820 -0.052 0.000 2.301 130 A HA 0.722 5.042 4.320 -0.001 0.000 0.312 130 A C 0.080 177.525 177.584 -0.232 0.000 1.182 130 A CA -0.606 51.393 52.037 -0.063 0.000 0.826 130 A CB 0.578 19.625 19.000 0.078 0.000 1.134 130 A HN 0.690 nan 8.150 nan 0.000 0.501 131 V N 4.296 124.032 119.914 -0.297 0.000 2.488 131 V HA 0.179 4.298 4.120 -0.001 0.000 0.277 131 V C 1.095 177.060 176.094 -0.215 0.000 1.046 131 V CA -0.140 61.904 62.300 -0.427 0.000 0.986 131 V CB 0.704 32.122 31.823 -0.674 0.000 0.989 131 V HN 1.017 nan 8.190 nan 0.000 0.475 132 R N 1.719 122.139 120.500 -0.133 0.000 2.142 132 R HA 0.222 4.562 4.340 -0.001 0.000 0.204 132 R C 0.124 176.528 176.300 0.173 0.000 1.059 132 R CA 0.402 56.514 56.100 0.021 0.000 1.055 132 R CB 0.284 30.569 30.300 -0.025 0.000 0.976 132 R HN 0.746 nan 8.270 nan 0.000 0.483 133 H N -0.633 118.450 119.070 0.023 0.000 3.038 133 H HA 0.429 4.985 4.556 -0.001 0.000 0.362 133 H C -1.662 173.724 175.328 0.097 0.000 1.167 133 H CA -0.821 55.281 56.048 0.091 0.000 1.197 133 H CB 1.614 31.404 29.762 0.047 0.000 1.840 133 H HN -0.266 nan 8.280 nan 0.000 0.540 134 V N 4.647 124.695 119.914 0.224 0.000 2.531 134 V HA 0.413 4.533 4.120 -0.001 0.000 0.301 134 V C -0.267 175.798 176.094 -0.049 0.000 1.034 134 V CA -0.672 61.691 62.300 0.106 0.000 0.865 134 V CB 1.793 33.777 31.823 0.267 0.000 0.995 134 V HN 0.726 nan 8.190 nan 0.000 0.424 135 E N 2.827 123.015 120.200 -0.021 0.000 2.293 135 E HA 0.460 4.810 4.350 -0.001 0.000 0.270 135 E C -1.781 174.918 176.600 0.164 0.000 0.879 135 E CA -0.703 55.685 56.400 -0.019 0.000 0.756 135 E CB 3.084 32.661 29.700 -0.205 0.000 1.208 135 E HN 0.517 nan 8.360 nan 0.000 0.428 136 F N 3.160 123.071 119.950 -0.065 0.000 2.420 136 F HA 0.324 4.851 4.527 -0.000 0.000 0.342 136 F C -0.374 175.306 175.800 -0.200 0.000 1.113 136 F CA -0.820 57.020 58.000 -0.267 0.000 1.059 136 F CB 0.802 39.595 39.000 -0.346 0.000 1.128 136 F HN 0.255 nan 8.300 nan 0.000 0.475 137 N N 6.602 124.788 118.700 -0.857 0.000 2.457 137 N HA 0.080 4.820 4.740 -0.001 0.000 0.250 137 N C 0.639 175.611 175.510 -0.897 0.000 0.982 137 N CA -0.352 52.310 53.050 -0.645 0.000 0.941 137 N CB 1.442 39.690 38.487 -0.399 0.000 1.120 137 N HN 0.650 nan 8.380 nan 0.000 0.505 138 E N 1.539 121.438 120.200 -0.502 0.000 2.130 138 E HA -0.191 4.159 4.350 -0.001 0.000 0.196 138 E C 0.265 176.716 176.600 -0.248 0.000 0.998 138 E CA 1.522 57.747 56.400 -0.292 0.000 0.806 138 E CB 0.173 29.826 29.700 -0.078 0.000 0.738 138 E HN 0.529 nan 8.360 nan 0.000 0.459 139 D N 0.178 120.443 120.400 -0.226 0.000 2.097 139 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 139 D C 2.000 178.197 176.300 -0.171 0.000 0.984 139 D CA 1.839 55.745 54.000 -0.157 0.000 0.826 139 D CB -0.258 40.468 40.800 -0.123 0.000 0.973 139 D HN 0.175 nan 8.370 nan 0.000 0.460 140 S N -0.721 114.839 115.700 -0.233 0.000 2.535 140 S HA 0.006 4.476 4.470 -0.001 0.000 0.214 140 S C 0.502 174.954 174.600 -0.246 0.000 0.980 140 S CA -0.215 57.864 58.200 -0.201 0.000 0.907 140 S CB 0.173 63.263 63.200 -0.183 0.000 0.790 140 S HN 0.034 nan 8.310 nan 0.000 0.510 141 Q N 1.598 121.161 119.800 -0.396 0.000 2.453 141 Q HA -0.139 4.200 4.340 -0.001 0.000 0.294 141 Q C -0.270 175.503 176.000 -0.377 0.000 1.295 141 Q CA 1.429 56.980 55.803 -0.420 0.000 0.853 141 Q CB -2.770 25.919 28.738 -0.081 0.000 1.193 141 Q HN 0.928 nan 8.270 nan 0.000 0.461 142 T N -3.373 110.839 114.554 -0.571 0.000 2.916 142 T HA 0.799 5.149 4.350 -0.001 0.000 0.292 142 T C -0.175 174.322 174.700 -0.339 0.000 1.064 142 T CA -0.829 61.106 62.100 -0.276 0.000 1.011 142 T CB 1.335 70.127 68.868 -0.127 0.000 1.152 142 T HN 0.098 nan 8.240 nan 0.000 0.510 143 F N 0.800 120.843 119.950 0.156 0.000 2.404 143 F HA 0.506 5.033 4.527 -0.000 0.000 0.339 143 F C 0.959 176.855 175.800 0.159 0.000 1.105 143 F CA -0.662 57.469 58.000 0.218 0.000 1.087 143 F CB 1.684 40.874 39.000 0.316 0.000 1.143 143 F HN 0.494 nan 8.300 nan 0.000 0.491 144 T N 3.491 118.192 114.554 0.246 0.000 2.733 144 T HA 0.456 4.805 4.350 -0.001 0.000 0.294 144 T C -0.399 174.406 174.700 0.174 0.000 0.956 144 T CA -0.521 61.681 62.100 0.171 0.000 0.987 144 T CB 0.845 69.736 68.868 0.038 0.000 0.920 144 T HN 0.231 nan 8.240 nan 0.000 0.470 145 V N 4.516 124.567 119.914 0.228 0.000 2.370 145 V HA 0.395 4.515 4.120 -0.001 0.000 0.283 145 V C 0.429 176.492 176.094 -0.052 0.000 1.023 145 V CA -0.693 61.658 62.300 0.085 0.000 0.857 145 V CB 1.501 33.382 31.823 0.096 0.000 0.985 145 V HN 0.907 nan 8.190 nan 0.000 0.443 146 T N 5.164 119.647 114.554 -0.119 0.000 2.771 146 T HA 0.659 5.009 4.350 -0.001 0.000 0.281 146 T C -0.219 174.269 174.700 -0.352 0.000 0.982 146 T CA -0.376 61.613 62.100 -0.186 0.000 0.978 146 T CB 1.502 70.343 68.868 -0.045 0.000 0.930 146 T HN 0.739 nan 8.240 nan 0.000 0.447 147 V N 1.632 121.204 119.914 -0.571 0.000 3.102 147 V HA 0.724 4.843 4.120 -0.001 0.000 0.312 147 V C -1.130 174.631 176.094 -0.555 0.000 1.135 147 V CA -1.222 60.681 62.300 -0.662 0.000 1.022 147 V CB 2.183 33.389 31.823 -1.029 0.000 1.056 147 V HN 0.821 nan 8.190 nan 0.000 0.436 148 Q N 1.577 121.121 119.800 -0.427 0.000 2.341 148 Q HA 0.379 4.719 4.340 -0.001 0.000 0.268 148 Q C -1.374 174.389 176.000 -0.395 0.000 1.013 148 Q CA -0.486 55.081 55.803 -0.394 0.000 0.798 148 Q CB 1.562 30.051 28.738 -0.416 0.000 1.253 148 Q HN 0.962 nan 8.270 nan 0.000 0.457 149 D N 2.327 122.611 120.400 -0.194 0.000 2.339 149 D HA 0.048 4.688 4.640 -0.001 0.000 0.241 149 D C 0.362 176.612 176.300 -0.084 0.000 1.183 149 D CA 0.031 54.010 54.000 -0.035 0.000 0.859 149 D CB 0.681 41.601 40.800 0.199 0.000 1.067 149 D HN 0.641 nan 8.370 nan 0.000 0.484 150 H N 2.368 121.479 119.070 0.069 0.000 2.547 150 H HA -0.002 4.554 4.556 -0.000 0.000 0.272 150 H C 1.231 176.596 175.328 0.062 0.000 0.989 150 H CA 0.668 56.750 56.048 0.057 0.000 1.214 150 H CB 0.372 30.163 29.762 0.047 0.000 1.389 150 H HN 0.402 nan 8.280 nan 0.000 0.577 151 T N -0.023 114.629 114.554 0.164 0.000 2.857 151 T HA -0.084 4.266 4.350 -0.001 0.000 0.266 151 T C 1.981 176.736 174.700 0.091 0.000 1.048 151 T CA 1.791 63.962 62.100 0.119 0.000 1.139 151 T CB -0.054 68.877 68.868 0.105 0.000 0.874 151 T HN 0.537 nan 8.240 nan 0.000 0.455 152 T N -1.232 113.373 114.554 0.085 0.000 3.054 152 T HA 0.209 4.559 4.350 -0.001 0.000 0.255 152 T C 0.353 175.090 174.700 0.061 0.000 1.035 152 T CA 0.088 62.227 62.100 0.065 0.000 0.941 152 T CB -0.143 68.760 68.868 0.058 0.000 1.026 152 T HN 0.152 nan 8.240 nan 0.000 0.533 153 D N 1.229 121.669 120.400 0.066 0.000 2.697 153 D HA -0.135 4.504 4.640 -0.001 0.000 0.235 153 D C -0.755 175.563 176.300 0.030 0.000 1.167 153 D CA 0.868 54.897 54.000 0.048 0.000 0.656 153 D CB -1.414 39.428 40.800 0.071 0.000 1.025 153 D HN 0.501 nan 8.370 nan 0.000 0.419 154 T N 0.725 115.297 114.554 0.031 0.000 2.887 154 T HA 0.669 5.019 4.350 -0.001 0.000 0.288 154 T C 0.430 175.162 174.700 0.052 0.000 1.021 154 T CA -0.613 61.526 62.100 0.065 0.000 1.000 154 T CB 1.352 70.291 68.868 0.118 0.000 1.034 154 T HN 0.106 nan 8.240 nan 0.000 0.467 155 I N 3.778 124.376 120.570 0.046 0.000 2.378 155 I HA 0.542 4.711 4.170 -0.001 0.000 0.291 155 I C -0.887 175.283 176.117 0.088 0.000 0.992 155 I CA -0.944 60.346 61.300 -0.017 0.000 1.154 155 I CB 1.041 39.012 38.000 -0.047 0.000 1.315 155 I HN 0.714 nan 8.210 nan 0.000 0.448 156 Y N 3.712 123.986 120.300 -0.043 0.000 2.644 156 Y HA 0.827 5.377 4.550 -0.001 0.000 0.338 156 Y C -0.660 175.227 175.900 -0.021 0.000 1.119 156 Y CA -1.122 56.966 58.100 -0.020 0.000 1.060 156 Y CB 1.305 39.763 38.460 -0.003 0.000 1.294 156 Y HN 0.496 nan 8.280 nan 0.000 0.472 157 S N 0.962 116.783 115.700 0.201 0.000 2.632 157 S HA 1.006 5.476 4.470 -0.001 0.000 0.289 157 S C -1.070 173.662 174.600 0.220 0.000 1.115 157 S CA -0.342 57.922 58.200 0.107 0.000 0.889 157 S CB 1.829 65.056 63.200 0.046 0.000 1.116 157 S HN 1.725 nan 8.310 nan 0.000 0.486 158 A N 0.292 123.233 122.820 0.202 0.000 2.594 158 A HA 0.902 5.222 4.320 -0.001 0.000 0.295 158 A C -0.606 177.005 177.584 0.045 0.000 1.071 158 A CA -0.552 51.559 52.037 0.124 0.000 0.685 158 A CB 1.085 20.210 19.000 0.210 0.000 1.285 158 A HN 1.835 nan 8.150 nan 0.000 0.405 159 A N 0.713 123.416 122.820 -0.196 0.000 2.290 159 A HA 0.805 5.125 4.320 -0.001 0.000 0.310 159 A C -1.025 176.300 177.584 -0.432 0.000 1.202 159 A CA -0.095 51.853 52.037 -0.149 0.000 0.837 159 A CB -0.165 18.765 19.000 -0.117 0.000 1.139 159 A HN 0.786 nan 8.150 nan 0.000 0.509 160 F N 0.394 120.436 119.950 0.154 0.000 2.576 160 F HA 0.336 4.862 4.527 -0.000 0.000 0.313 160 F C 0.758 176.695 175.800 0.227 0.000 1.078 160 F CA -0.635 57.465 58.000 0.167 0.000 0.921 160 F CB 2.299 41.396 39.000 0.162 0.000 1.232 160 F HN 0.660 nan 8.300 nan 0.000 0.459 161 D N 0.780 121.374 120.400 0.323 0.000 2.249 161 D HA -0.051 4.589 4.640 -0.001 0.000 0.205 161 D C -0.525 175.739 176.300 -0.060 0.000 0.962 161 D CA 1.608 55.664 54.000 0.095 0.000 0.860 161 D CB 0.310 41.121 40.800 0.020 0.000 0.955 161 D HN 0.302 nan 8.370 nan 0.000 0.505 162 Y N -0.848 119.683 120.300 0.386 0.000 2.571 162 Y HA 0.394 4.944 4.550 -0.000 0.000 0.341 162 Y C -0.429 175.406 175.900 -0.109 0.000 1.076 162 Y CA -1.008 57.238 58.100 0.244 0.000 1.029 162 Y CB 2.153 40.761 38.460 0.247 0.000 1.308 162 Y HN -0.426 nan 8.280 nan 0.000 0.461 163 V N 2.818 122.554 119.914 -0.296 0.000 2.588 163 V HA 0.581 4.701 4.120 -0.001 0.000 0.304 163 V C -1.090 174.635 176.094 -0.615 0.000 1.042 163 V CA -0.924 61.026 62.300 -0.585 0.000 0.877 163 V CB 1.984 33.258 31.823 -0.914 0.000 0.996 163 V HN 0.520 nan 8.190 nan 0.000 0.425 164 V N 3.378 123.001 119.914 -0.484 0.000 2.350 164 V HA 0.298 4.417 4.120 -0.001 0.000 0.285 164 V C 0.052 175.877 176.094 -0.448 0.000 1.014 164 V CA -0.549 61.502 62.300 -0.416 0.000 0.831 164 V CB 1.451 33.132 31.823 -0.236 0.000 1.000 164 V HN 1.011 nan 8.190 nan 0.000 0.433 165 C N 6.208 125.168 119.300 -0.567 0.000 2.373 165 C HA 0.458 4.918 4.460 -0.001 0.000 0.354 165 C C 0.957 175.920 174.990 -0.046 0.000 1.249 165 C CA -0.179 58.656 59.018 -0.306 0.000 1.784 165 C CB -1.263 26.237 27.740 -0.401 0.000 2.408 165 C HN 0.999 nan 8.230 nan 0.000 0.542 166 C N 4.816 124.118 119.300 0.004 0.000 2.624 166 C HA 0.209 4.669 4.460 -0.001 0.000 0.263 166 C C 1.779 176.824 174.990 0.091 0.000 1.587 166 C CA -0.135 58.907 59.018 0.041 0.000 1.718 166 C CB -1.818 25.904 27.740 -0.029 0.000 3.050 166 C HN 0.986 nan 8.230 nan 0.000 0.517 167 T N -1.985 112.703 114.554 0.223 0.000 3.107 167 T HA 0.448 4.798 4.350 -0.001 0.000 0.249 167 T C 1.033 175.890 174.700 0.263 0.000 1.096 167 T CA 0.745 62.988 62.100 0.238 0.000 1.012 167 T CB 0.148 69.245 68.868 0.382 0.000 0.977 167 T HN 1.111 nan 8.240 nan 0.000 0.527 168 G N 2.195 111.130 108.800 0.224 0.000 2.814 168 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.677 168 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.677 168 G C -0.191 174.701 174.900 -0.014 0.000 1.429 168 G CA -0.067 45.093 45.100 0.099 0.000 0.868 168 G HN 1.133 nan 8.290 nan 0.000 0.553 169 H N -2.763 116.048 119.070 -0.431 0.000 2.985 169 H HA 0.568 5.124 4.556 -0.001 0.000 0.246 169 H C 0.218 175.093 175.328 -0.756 0.000 1.181 169 H CA -0.371 55.258 56.048 -0.697 0.000 0.972 169 H CB 0.124 29.199 29.762 -1.145 0.000 2.016 169 H HN 0.392 nan 8.280 nan 0.000 0.672 170 F N 0.444 120.072 119.950 -0.536 0.000 2.908 170 F HA 0.473 4.999 4.527 -0.000 0.000 0.328 170 F C 0.996 176.109 175.800 -1.145 0.000 1.211 170 F CA -0.390 57.032 58.000 -0.964 0.000 1.291 170 F CB 1.099 39.617 39.000 -0.805 0.000 0.962 170 F HN 0.217 nan 8.300 nan 0.000 0.505 171 S N -1.396 114.020 115.700 -0.473 0.000 2.613 171 S HA 0.081 4.550 4.470 -0.001 0.000 0.235 171 S C 0.832 175.269 174.600 -0.271 0.000 1.073 171 S CA 0.269 58.232 58.200 -0.396 0.000 0.899 171 S CB 0.461 63.342 63.200 -0.532 0.000 0.818 171 S HN 0.113 nan 8.310 nan 0.000 0.484 172 T N 5.014 119.535 114.554 -0.055 0.000 2.738 172 T HA 0.402 4.752 4.350 -0.001 0.000 0.298 172 T C -2.823 171.878 174.700 0.001 0.000 0.962 172 T CA -1.312 60.733 62.100 -0.092 0.000 0.972 172 T CB 1.298 70.111 68.868 -0.091 0.000 0.928 172 T HN 0.051 nan 8.240 nan 0.000 0.474 173 P HA 0.124 nan 4.420 nan 0.000 0.275 173 P C -1.068 176.045 177.300 -0.312 0.000 1.227 173 P CA -0.529 62.209 63.100 -0.604 0.000 0.781 173 P CB 0.312 31.372 31.700 -1.066 0.000 0.906 174 Y N 3.715 123.825 120.300 -0.317 0.000 2.425 174 Y HA 0.387 4.937 4.550 -0.001 0.000 0.347 174 Y C -0.749 175.139 175.900 -0.019 0.000 0.976 174 Y CA -0.480 57.559 58.100 -0.101 0.000 1.190 174 Y CB 0.440 38.903 38.460 0.004 0.000 1.136 174 Y HN 0.036 nan 8.280 nan 0.000 0.517 175 V N 9.131 128.744 119.914 -0.502 0.000 2.289 175 V HA 0.337 4.457 4.120 -0.001 0.000 0.272 175 V C -2.072 173.801 176.094 -0.369 0.000 1.026 175 V CA -1.526 60.620 62.300 -0.258 0.000 0.807 175 V CB 0.357 32.116 31.823 -0.106 0.000 1.044 175 V HN 0.718 nan 8.190 nan 0.000 0.443 176 P HA 0.353 nan 4.420 nan 0.000 0.274 176 P C -0.546 176.684 177.300 -0.117 0.000 1.237 176 P CA -0.306 62.591 63.100 -0.338 0.000 0.793 176 P CB 1.640 33.169 31.700 -0.284 0.000 0.977 177 E N 0.498 120.544 120.200 -0.257 0.000 2.204 177 E HA 0.449 4.799 4.350 -0.001 0.000 0.276 177 E C -1.326 174.866 176.600 -0.681 0.000 0.974 177 E CA -0.554 55.691 56.400 -0.259 0.000 0.815 177 E CB 0.577 30.173 29.700 -0.173 0.000 1.119 177 E HN 0.251 nan 8.360 nan 0.000 0.393 178 F N 1.580 120.924 119.950 -1.010 0.000 2.546 178 F HA 0.228 4.754 4.527 -0.001 0.000 0.320 178 F C 0.462 175.778 175.800 -0.807 0.000 1.076 178 F CA -0.870 56.553 58.000 -0.962 0.000 0.928 178 F CB 1.687 39.972 39.000 -1.191 0.000 1.189 178 F HN 0.412 nan 8.300 nan 0.000 0.465 179 E N 1.133 121.178 120.200 -0.258 0.000 2.558 179 E HA 0.250 4.600 4.350 -0.001 0.000 0.255 179 E C 0.924 177.471 176.600 -0.088 0.000 0.968 179 E CA 1.264 57.571 56.400 -0.155 0.000 0.939 179 E CB 0.333 29.969 29.700 -0.107 0.000 0.921 179 E HN 0.933 nan 8.360 nan 0.000 0.477 180 G N 4.438 113.233 108.800 -0.009 0.000 2.175 180 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 180 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 180 G C 0.545 175.607 174.900 0.270 0.000 0.982 180 G CA 0.132 45.294 45.100 0.103 0.000 0.641 180 G HN 0.566 nan 8.290 nan 0.000 0.527 181 F N 2.250 122.239 119.950 0.064 0.000 2.161 181 F HA -0.034 4.492 4.527 -0.001 0.000 0.300 181 F C 2.663 178.530 175.800 0.112 0.000 1.089 181 F CA 1.654 59.700 58.000 0.078 0.000 1.282 181 F CB -0.293 38.743 39.000 0.061 0.000 1.010 181 F HN 0.532 nan 8.300 nan 0.000 0.485 182 E N 1.228 121.589 120.200 0.268 0.000 2.472 182 E HA -0.196 4.154 4.350 -0.001 0.000 0.200 182 E C 1.056 177.742 176.600 0.144 0.000 1.046 182 E CA 0.954 57.454 56.400 0.167 0.000 0.871 182 E CB -0.593 29.174 29.700 0.111 0.000 0.806 182 E HN 0.451 nan 8.360 nan 0.000 0.533 183 K N -0.342 120.165 120.400 0.178 0.000 2.360 183 K HA 0.175 4.495 4.320 -0.001 0.000 0.196 183 K C 0.316 177.022 176.600 0.176 0.000 1.049 183 K CA -0.479 55.893 56.287 0.141 0.000 1.049 183 K CB 0.124 32.691 32.500 0.112 0.000 0.881 183 K HN -0.028 nan 8.250 nan 0.000 0.542 184 F N 2.035 122.027 119.950 0.070 0.000 2.495 184 F HA 0.214 4.741 4.527 -0.001 0.000 0.365 184 F C 1.285 177.093 175.800 0.013 0.000 1.090 184 F CA -0.293 57.733 58.000 0.045 0.000 1.235 184 F CB 1.181 40.206 39.000 0.042 0.000 1.119 184 F HN 0.067 nan 8.300 nan 0.000 0.562 185 G N 4.202 112.576 108.800 -0.710 0.000 2.683 185 G HA2 0.197 4.156 3.960 -0.001 0.000 0.213 185 G HA3 0.197 4.156 3.960 -0.001 0.000 0.213 185 G C 0.700 175.199 174.900 -0.669 0.000 1.142 185 G CA 0.344 45.122 45.100 -0.537 0.000 0.793 185 G HN 0.985 nan 8.290 nan 0.000 0.534 186 G N -0.539 107.434 108.800 -1.379 0.000 2.557 186 G HA2 0.444 4.403 3.960 -0.001 0.000 0.292 186 G HA3 0.444 4.403 3.960 -0.001 0.000 0.292 186 G C -0.212 174.692 174.900 0.008 0.000 1.237 186 G CA -0.890 43.888 45.100 -0.537 0.000 0.978 186 G HN 0.316 nan 8.290 nan 0.000 0.498 187 R N -0.628 119.960 120.500 0.146 0.000 2.491 187 R HA 0.308 4.647 4.340 -0.001 0.000 0.283 187 R C -0.481 175.935 176.300 0.193 0.000 1.072 187 R CA -0.000 56.200 56.100 0.167 0.000 1.048 187 R CB 0.155 30.556 30.300 0.169 0.000 0.983 187 R HN 0.347 nan 8.270 nan 0.000 0.450 188 I N 6.990 127.601 120.570 0.069 0.000 2.466 188 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 188 I C -0.626 175.469 176.117 -0.035 0.000 1.026 188 I CA -0.974 60.267 61.300 -0.097 0.000 1.078 188 I CB 1.617 39.421 38.000 -0.326 0.000 1.249 188 I HN 0.564 nan 8.210 nan 0.000 0.429 189 L N 2.774 123.985 121.223 -0.020 0.000 2.469 189 L HA 0.640 4.980 4.340 -0.001 0.000 0.256 189 L C -0.884 176.027 176.870 0.068 0.000 1.006 189 L CA -0.851 54.028 54.840 0.064 0.000 0.832 189 L CB 2.228 44.368 42.059 0.134 0.000 1.421 189 L HN 0.498 nan 8.230 nan 0.000 0.410 190 H N 0.832 119.924 119.070 0.036 0.000 2.495 190 H HA 0.480 5.035 4.556 -0.001 0.000 0.350 190 H C 0.700 176.078 175.328 0.084 0.000 1.202 190 H CA 0.294 56.361 56.048 0.032 0.000 1.322 190 H CB 2.424 32.205 29.762 0.032 0.000 1.544 190 H HN 0.950 nan 8.280 nan 0.000 0.565 191 A N 2.573 125.213 122.820 -0.300 0.000 1.978 191 A HA -0.265 4.055 4.320 -0.001 0.000 0.220 191 A C 2.025 179.824 177.584 0.359 0.000 1.170 191 A CA 1.990 54.013 52.037 -0.023 0.000 0.636 191 A CB -1.056 17.848 19.000 -0.161 0.000 0.810 191 A HN 0.933 nan 8.150 nan 0.000 0.448 192 H N 0.128 119.532 119.070 0.557 0.000 2.460 192 H HA -0.113 4.443 4.556 -0.001 0.000 0.297 192 H C 0.594 176.097 175.328 0.292 0.000 1.103 192 H CA 1.884 58.215 56.048 0.472 0.000 1.292 192 H CB 0.054 30.078 29.762 0.438 0.000 1.376 192 H HN 0.455 nan 8.280 nan 0.000 0.531 193 D N -0.819 119.707 120.400 0.210 0.000 2.369 193 D HA -0.029 4.611 4.640 -0.001 0.000 0.211 193 D C -0.227 176.173 176.300 0.167 0.000 1.077 193 D CA -0.197 53.861 54.000 0.096 0.000 0.842 193 D CB -0.240 40.648 40.800 0.146 0.000 0.947 193 D HN 0.244 nan 8.370 nan 0.000 0.509 194 F N 2.405 122.409 119.950 0.090 0.000 2.538 194 F HA 0.081 4.608 4.527 -0.001 0.000 0.371 194 F C 1.229 177.122 175.800 0.154 0.000 1.087 194 F CA 0.248 58.312 58.000 0.107 0.000 1.250 194 F CB 0.716 39.719 39.000 0.005 0.000 1.110 194 F HN -0.324 nan 8.300 nan 0.000 0.570 195 R N 2.293 122.518 120.500 -0.458 0.000 2.580 195 R HA 0.146 4.486 4.340 -0.001 0.000 0.169 195 R C -0.633 175.403 176.300 -0.439 0.000 1.399 195 R CA 0.095 56.041 56.100 -0.257 0.000 1.206 195 R CB -0.464 29.796 30.300 -0.067 0.000 1.215 195 R HN 0.533 nan 8.270 nan 0.000 0.486 196 D N 0.392 120.521 120.400 -0.450 0.000 2.344 196 D HA 0.374 5.014 4.640 -0.001 0.000 0.239 196 D C 0.239 176.369 176.300 -0.282 0.000 1.064 196 D CA -0.163 53.609 54.000 -0.380 0.000 0.829 196 D CB 2.193 42.863 40.800 -0.216 0.000 1.129 196 D HN 0.182 nan 8.370 nan 0.000 0.506 197 A N 4.297 127.072 122.820 -0.074 0.000 2.066 197 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 197 A C 2.236 179.968 177.584 0.246 0.000 1.157 197 A CA 0.566 52.778 52.037 0.292 0.000 0.670 197 A CB -0.332 18.914 19.000 0.409 0.000 0.804 197 A HN 0.735 nan 8.150 nan 0.000 0.453 198 L N -0.459 120.830 121.223 0.111 0.000 2.189 198 L HA -0.226 4.114 4.340 -0.001 0.000 0.214 198 L C 2.526 179.372 176.870 -0.040 0.000 1.097 198 L CA 1.703 56.589 54.840 0.078 0.000 0.764 198 L CB -0.429 41.671 42.059 0.068 0.000 0.900 198 L HN 0.595 nan 8.230 nan 0.000 0.436 199 E N 0.298 120.374 120.200 -0.206 0.000 2.265 199 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 199 E C 1.014 177.232 176.600 -0.636 0.000 0.996 199 E CA 1.042 57.144 56.400 -0.498 0.000 0.832 199 E CB 0.141 29.386 29.700 -0.758 0.000 0.756 199 E HN 0.502 nan 8.360 nan 0.000 0.491 200 F N 0.622 120.609 119.950 0.061 0.000 2.668 200 F HA 0.279 4.805 4.527 -0.001 0.000 0.301 200 F C 0.559 176.391 175.800 0.053 0.000 1.106 200 F CA -0.426 57.611 58.000 0.061 0.000 1.289 200 F CB 0.282 39.334 39.000 0.087 0.000 1.006 200 F HN -0.279 nan 8.300 nan 0.000 0.535 201 K N 1.709 122.191 120.400 0.138 0.000 2.484 201 K HA -0.066 4.254 4.320 -0.001 0.000 0.280 201 K C 0.149 176.794 176.600 0.075 0.000 1.013 201 K CA 0.689 57.038 56.287 0.103 0.000 1.029 201 K CB 0.155 32.695 32.500 0.066 0.000 0.902 201 K HN 0.241 nan 8.250 nan 0.000 0.481 202 D N 1.750 122.191 120.400 0.068 0.000 3.041 202 D HA -0.163 4.477 4.640 -0.001 0.000 0.220 202 D C -0.908 175.426 176.300 0.058 0.000 1.157 202 D CA 1.260 55.289 54.000 0.050 0.000 0.876 202 D CB -0.595 40.223 40.800 0.031 0.000 1.107 202 D HN 0.561 nan 8.370 nan 0.000 0.422 203 K N -0.533 119.919 120.400 0.086 0.000 2.340 203 K HA 0.556 4.876 4.320 -0.001 0.000 0.244 203 K C -0.209 176.431 176.600 0.067 0.000 0.973 203 K CA -0.596 55.747 56.287 0.093 0.000 0.828 203 K CB 1.651 34.245 32.500 0.156 0.000 1.226 203 K HN -0.225 nan 8.250 nan 0.000 0.437 204 T N 1.417 115.999 114.554 0.047 0.000 2.744 204 T HA 0.308 4.658 4.350 -0.001 0.000 0.291 204 T C -0.561 174.125 174.700 -0.024 0.000 0.957 204 T CA -0.602 61.498 62.100 -0.000 0.000 1.002 204 T CB 0.633 69.504 68.868 0.005 0.000 0.919 204 T HN 0.136 nan 8.240 nan 0.000 0.468 205 V N 4.842 124.685 119.914 -0.118 0.000 2.448 205 V HA 0.463 4.583 4.120 -0.001 0.000 0.295 205 V C -0.358 175.578 176.094 -0.263 0.000 1.025 205 V CA -0.981 61.192 62.300 -0.211 0.000 0.859 205 V CB 1.686 33.300 31.823 -0.348 0.000 0.988 205 V HN 0.677 nan 8.190 nan 0.000 0.431 206 L N 6.733 127.819 121.223 -0.229 0.000 2.275 206 L HA 0.628 4.968 4.340 -0.001 0.000 0.288 206 L C -0.785 175.917 176.870 -0.281 0.000 1.046 206 L CA 0.146 54.853 54.840 -0.221 0.000 0.805 206 L CB 1.062 43.035 42.059 -0.143 0.000 1.193 206 L HN 0.555 nan 8.230 nan 0.000 0.426 207 L N 6.202 127.251 121.223 -0.291 0.000 2.298 207 L HA 0.522 4.862 4.340 -0.001 0.000 0.284 207 L C -0.692 176.071 176.870 -0.178 0.000 1.013 207 L CA -0.718 53.955 54.840 -0.279 0.000 0.824 207 L CB 1.757 43.616 42.059 -0.332 0.000 1.221 207 L HN 0.315 nan 8.230 nan 0.000 0.418 208 V N 2.953 122.773 119.914 -0.156 0.000 2.383 208 V HA 0.887 5.006 4.120 -0.001 0.000 0.275 208 V C 0.643 176.724 176.094 -0.020 0.000 1.036 208 V CA -0.130 62.117 62.300 -0.088 0.000 0.889 208 V CB 0.585 32.333 31.823 -0.125 0.000 0.985 208 V HN 0.990 nan 8.190 nan 0.000 0.459 209 G N 4.020 112.846 108.800 0.043 0.000 2.440 209 G HA2 0.165 4.124 3.960 -0.001 0.000 0.684 209 G HA3 0.165 4.124 3.960 -0.001 0.000 0.684 209 G C -0.253 174.705 174.900 0.097 0.000 1.309 209 G CA -0.239 44.914 45.100 0.088 0.000 0.931 209 G HN 1.417 nan 8.290 nan 0.000 0.612 210 S N -1.334 114.435 115.700 0.116 0.000 2.977 210 S HA 0.711 5.181 4.470 -0.001 0.000 0.250 210 S C 0.350 174.994 174.600 0.073 0.000 1.005 210 S CA 0.860 59.127 58.200 0.112 0.000 1.081 210 S CB 0.719 63.994 63.200 0.126 0.000 1.018 210 S HN 1.516 nan 8.310 nan 0.000 0.539 211 S N -0.448 115.301 115.700 0.081 0.000 2.788 211 S HA 0.620 5.089 4.470 -0.001 0.000 0.291 211 S C 0.609 175.237 174.600 0.047 0.000 1.061 211 S CA -0.537 57.692 58.200 0.048 0.000 0.923 211 S CB 0.075 63.371 63.200 0.162 0.000 1.339 211 S HN 0.278 nan 8.310 nan 0.000 0.591 212 Y N 1.310 121.652 120.300 0.071 0.000 2.165 212 Y HA -0.122 4.427 4.550 -0.001 0.000 0.286 212 Y C 3.020 178.982 175.900 0.103 0.000 1.155 212 Y CA 1.853 60.001 58.100 0.080 0.000 1.164 212 Y CB -0.673 37.809 38.460 0.036 0.000 0.978 212 Y HN 0.387 nan 8.280 nan 0.000 0.513 213 S N -0.149 115.707 115.700 0.260 0.000 2.359 213 S HA -0.286 4.184 4.470 -0.001 0.000 0.224 213 S C 2.345 176.978 174.600 0.054 0.000 1.035 213 S CA 1.174 59.468 58.200 0.156 0.000 1.018 213 S CB -0.750 62.510 63.200 0.100 0.000 0.876 213 S HN 0.544 nan 8.310 nan 0.000 0.448 214 A N 1.462 124.311 122.820 0.049 0.000 1.877 214 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 214 A C 1.992 179.644 177.584 0.113 0.000 1.186 214 A CA 1.643 53.686 52.037 0.010 0.000 0.620 214 A CB -0.669 18.351 19.000 0.033 0.000 0.822 214 A HN 0.571 nan 8.150 nan 0.000 0.443 215 E N -0.650 119.673 120.200 0.205 0.000 2.049 215 E HA -0.251 4.099 4.350 -0.001 0.000 0.198 215 E C 1.761 178.553 176.600 0.320 0.000 1.007 215 E CA 1.583 58.179 56.400 0.327 0.000 0.809 215 E CB -0.224 29.608 29.700 0.220 0.000 0.749 215 E HN 0.666 nan 8.360 nan 0.000 0.450 216 D N -0.110 120.442 120.400 0.254 0.000 2.162 216 D HA -0.025 4.614 4.640 -0.001 0.000 0.203 216 D C 1.822 178.214 176.300 0.152 0.000 0.967 216 D CA 0.534 54.708 54.000 0.292 0.000 0.840 216 D CB 0.137 41.180 40.800 0.405 0.000 0.972 216 D HN 0.055 nan 8.370 nan 0.000 0.482 217 I N 0.000 120.511 120.570 -0.099 0.000 2.252 217 I HA -0.083 4.086 4.170 -0.001 0.000 0.245 217 I C 2.449 178.347 176.117 -0.365 0.000 1.102 217 I CA 1.103 62.079 61.300 -0.540 0.000 1.385 217 I CB -0.407 37.069 38.000 -0.875 0.000 1.064 217 I HN 0.080 nan 8.210 nan 0.000 0.414 218 G N 0.137 108.811 108.800 -0.211 0.000 2.446 218 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 218 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 218 G C 1.758 176.727 174.900 0.116 0.000 1.168 218 G CA 1.093 46.011 45.100 -0.304 0.000 0.771 218 G HN 0.371 nan 8.290 nan 0.000 0.551 219 S N 0.543 116.539 115.700 0.493 0.000 2.370 219 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 219 S C 2.470 177.450 174.600 0.633 0.000 1.033 219 S CA 1.457 60.056 58.200 0.665 0.000 1.011 219 S CB -0.237 63.283 63.200 0.533 0.000 0.852 219 S HN 0.380 nan 8.310 nan 0.000 0.457 220 Q N 0.440 120.529 119.800 0.482 0.000 2.124 220 Q HA -0.042 4.298 4.340 -0.001 0.000 0.202 220 Q C 2.548 178.829 176.000 0.469 0.000 0.977 220 Q CA 1.003 57.124 55.803 0.529 0.000 0.850 220 Q CB -1.154 27.887 28.738 0.506 0.000 0.901 220 Q HN 0.567 nan 8.270 nan 0.000 0.429 221 C N 0.271 119.747 119.300 0.293 0.000 2.446 221 C HA -0.148 4.312 4.460 -0.001 0.000 0.277 221 C C 2.569 177.698 174.990 0.232 0.000 1.275 221 C CA 0.479 59.637 59.018 0.235 0.000 1.727 221 C CB -1.230 26.513 27.740 0.006 0.000 2.010 221 C HN 0.532 nan 8.230 nan 0.000 0.486 222 Y N 2.546 122.926 120.300 0.133 0.000 2.053 222 Y HA -0.282 4.267 4.550 -0.001 0.000 0.277 222 Y C 2.545 178.518 175.900 0.122 0.000 1.159 222 Y CA 2.417 60.613 58.100 0.161 0.000 1.125 222 Y CB -0.660 37.988 38.460 0.313 0.000 0.969 222 Y HN 0.305 nan 8.280 nan 0.000 0.492 223 K N -1.220 119.132 120.400 -0.081 0.000 2.147 223 K HA -0.210 4.110 4.320 -0.001 0.000 0.205 223 K C 0.954 177.230 176.600 -0.539 0.000 1.049 223 K CA 1.788 57.811 56.287 -0.439 0.000 0.936 223 K CB -0.471 31.762 32.500 -0.444 0.000 0.722 223 K HN 0.468 nan 8.250 nan 0.000 0.446 224 Y N -0.501 119.702 120.300 -0.161 0.000 2.524 224 Y HA 0.275 4.825 4.550 -0.001 0.000 0.266 224 Y C 0.796 176.654 175.900 -0.070 0.000 1.180 224 Y CA 0.202 58.222 58.100 -0.133 0.000 1.244 224 Y CB 1.346 39.763 38.460 -0.073 0.000 1.125 224 Y HN 0.294 nan 8.280 nan 0.000 0.524 225 G N -0.080 108.717 108.800 -0.006 0.000 2.181 225 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.152 225 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.152 225 G C 0.100 175.033 174.900 0.054 0.000 1.026 225 G CA -0.350 44.745 45.100 -0.009 0.000 0.699 225 G HN 0.540 nan 8.290 nan 0.000 0.497 226 A N -0.052 122.822 122.820 0.090 0.000 2.407 226 A HA 0.683 5.002 4.320 -0.001 0.000 0.248 226 A C 1.398 179.026 177.584 0.073 0.000 1.082 226 A CA 1.117 53.214 52.037 0.099 0.000 0.785 226 A CB 0.553 19.603 19.000 0.083 0.000 1.020 226 A HN 0.735 nan 8.150 nan 0.000 0.489 227 K N 0.760 121.196 120.400 0.059 0.000 2.062 227 K HA -0.042 4.277 4.320 -0.001 0.000 0.205 227 K C 0.622 177.250 176.600 0.047 0.000 1.051 227 K CA 1.711 58.028 56.287 0.049 0.000 0.941 227 K CB -0.041 32.483 32.500 0.039 0.000 0.719 227 K HN 0.660 nan 8.250 nan 0.000 0.440 228 K N -0.145 120.264 120.400 0.015 0.000 2.568 228 K HA 0.326 4.645 4.320 -0.001 0.000 0.273 228 K C -1.890 174.635 176.600 -0.125 0.000 0.951 228 K CA -0.758 55.517 56.287 -0.019 0.000 0.854 228 K CB 1.327 33.819 32.500 -0.013 0.000 1.424 228 K HN 0.037 nan 8.250 nan 0.000 0.427 229 L N 4.193 125.275 121.223 -0.234 0.000 2.386 229 L HA 0.626 4.966 4.340 -0.001 0.000 0.271 229 L C -0.764 175.800 176.870 -0.510 0.000 0.993 229 L CA -0.872 53.650 54.840 -0.530 0.000 0.819 229 L CB 1.909 43.322 42.059 -1.076 0.000 1.294 229 L HN 0.518 nan 8.230 nan 0.000 0.414 230 I N 1.508 121.796 120.570 -0.470 0.000 2.582 230 I HA 0.528 4.698 4.170 -0.001 0.000 0.292 230 I C -0.483 175.423 176.117 -0.352 0.000 1.066 230 I CA -0.356 60.739 61.300 -0.341 0.000 1.053 230 I CB 2.425 40.290 38.000 -0.226 0.000 1.241 230 I HN 0.638 nan 8.210 nan 0.000 0.421 231 S N 4.087 119.649 115.700 -0.230 0.000 2.536 231 S HA 0.815 5.284 4.470 -0.001 0.000 0.287 231 S C -0.635 173.930 174.600 -0.058 0.000 1.101 231 S CA -0.743 57.376 58.200 -0.136 0.000 0.950 231 S CB 1.631 64.802 63.200 -0.048 0.000 1.056 231 S HN 0.819 nan 8.310 nan 0.000 0.481 232 C N 1.217 120.504 119.300 -0.022 0.000 2.707 232 C HA 0.983 5.443 4.460 -0.001 0.000 0.313 232 C C -1.020 174.007 174.990 0.062 0.000 1.209 232 C CA -1.202 57.799 59.018 -0.029 0.000 1.635 232 C CB -0.325 27.409 27.740 -0.010 0.000 2.206 232 C HN 1.034 nan 8.230 nan 0.000 0.485 233 Y N -0.365 119.959 120.300 0.039 0.000 2.462 233 Y HA 0.730 5.280 4.550 -0.001 0.000 0.346 233 Y C 0.971 176.917 175.900 0.077 0.000 0.976 233 Y CA -1.196 56.936 58.100 0.053 0.000 1.044 233 Y CB 1.036 39.517 38.460 0.035 0.000 1.230 233 Y HN 0.885 nan 8.280 nan 0.000 0.455 234 R N 0.635 121.259 120.500 0.207 0.000 2.062 234 R HA -0.067 4.273 4.340 -0.001 0.000 0.229 234 R C 1.482 177.902 176.300 0.199 0.000 1.128 234 R CA 2.247 58.438 56.100 0.152 0.000 0.960 234 R CB -0.121 30.276 30.300 0.161 0.000 0.855 234 R HN 1.013 nan 8.270 nan 0.000 0.432 235 T N -2.389 112.334 114.554 0.281 0.000 3.138 235 T HA 0.439 4.789 4.350 -0.001 0.000 0.245 235 T C -0.171 174.685 174.700 0.260 0.000 0.982 235 T CA 0.273 62.513 62.100 0.233 0.000 1.134 235 T CB 0.382 69.327 68.868 0.129 0.000 1.032 235 T HN 0.237 nan 8.240 nan 0.000 0.442 236 A N 2.067 124.968 122.820 0.135 0.000 2.449 236 A HA 0.818 5.138 4.320 -0.001 0.000 0.302 236 A C -3.017 174.228 177.584 -0.566 0.000 1.048 236 A CA -1.845 50.083 52.037 -0.183 0.000 0.708 236 A CB 1.252 20.175 19.000 -0.128 0.000 1.274 236 A HN 0.345 nan 8.150 nan 0.000 0.410 237 P HA 0.170 nan 4.420 nan 0.000 0.269 237 P C 0.973 178.028 177.300 -0.408 0.000 1.215 237 P CA -0.132 62.398 63.100 -0.950 0.000 0.780 237 P CB 0.355 31.602 31.700 -0.755 0.000 0.898 238 M N 1.089 120.566 119.600 -0.206 0.000 2.117 238 M HA -0.060 4.420 4.480 -0.001 0.000 0.262 238 M C 1.614 177.612 176.300 -0.504 0.000 1.065 238 M CA 2.143 57.315 55.300 -0.214 0.000 1.114 238 M CB -1.032 31.648 32.600 0.134 0.000 1.361 238 M HN 0.731 nan 8.290 nan 0.000 0.408 239 G N -0.995 107.592 108.800 -0.354 0.000 2.175 239 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.244 239 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.244 239 G C -0.131 174.440 174.900 -0.547 0.000 0.982 239 G CA -0.285 44.559 45.100 -0.427 0.000 0.641 239 G HN 0.349 nan 8.290 nan 0.000 0.527 240 Y N 0.247 120.208 120.300 -0.564 0.000 2.281 240 Y HA 0.566 5.116 4.550 -0.001 0.000 0.337 240 Y C 1.116 176.380 175.900 -1.061 0.000 1.304 240 Y CA -0.698 56.848 58.100 -0.923 0.000 1.465 240 Y CB 0.553 38.181 38.460 -1.387 0.000 1.350 240 Y HN -0.113 nan 8.280 nan 0.000 0.575 241 K N 2.216 122.205 120.400 -0.684 0.000 2.263 241 K HA 0.121 4.440 4.320 -0.001 0.000 0.282 241 K C -1.448 174.760 176.600 -0.653 0.000 1.089 241 K CA -0.203 55.764 56.287 -0.533 0.000 0.907 241 K CB 0.087 32.403 32.500 -0.307 0.000 1.148 241 K HN 0.619 nan 8.250 nan 0.000 0.470 242 W N 3.999 125.103 121.300 -0.328 0.000 2.253 242 W HA 0.264 4.924 4.660 -0.001 0.000 0.348 242 W C -1.441 174.903 176.519 -0.291 0.000 1.229 242 W CA -1.691 55.362 57.345 -0.488 0.000 1.335 242 W CB -0.244 28.756 29.460 -0.767 0.000 1.165 242 W HN 0.507 nan 8.180 nan 0.000 0.631 243 P HA -0.054 nan 4.420 nan 0.000 0.272 243 P C 0.591 177.934 177.300 0.073 0.000 1.248 243 P CA 0.036 63.100 63.100 -0.060 0.000 0.799 243 P CB 0.582 32.065 31.700 -0.362 0.000 0.997 244 E N 0.458 120.709 120.200 0.084 0.000 2.110 244 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 244 E C 0.972 177.646 176.600 0.123 0.000 0.988 244 E CA 1.118 57.576 56.400 0.096 0.000 0.804 244 E CB -0.241 29.511 29.700 0.087 0.000 0.745 244 E HN 0.482 nan 8.360 nan 0.000 0.458 245 N N -0.247 118.549 118.700 0.159 0.000 2.362 245 N HA -0.091 4.649 4.740 -0.001 0.000 0.211 245 N C -0.623 174.992 175.510 0.174 0.000 1.170 245 N CA 0.148 53.288 53.050 0.152 0.000 0.828 245 N CB -0.061 38.523 38.487 0.161 0.000 1.034 245 N HN 0.103 nan 8.380 nan 0.000 0.475 246 W N 2.258 123.538 121.300 -0.034 0.000 2.554 246 W HA 0.416 5.075 4.660 -0.001 0.000 0.324 246 W C -1.589 174.862 176.519 -0.113 0.000 1.018 246 W CA -1.123 56.154 57.345 -0.113 0.000 1.243 246 W CB 1.063 30.430 29.460 -0.155 0.000 1.345 246 W HN -0.089 nan 8.180 nan 0.000 0.441 247 D N 3.048 123.586 120.400 0.230 0.000 2.272 247 D HA 0.254 4.894 4.640 -0.001 0.000 0.247 247 D C -1.006 175.353 176.300 0.098 0.000 0.990 247 D CA -0.528 53.545 54.000 0.121 0.000 0.931 247 D CB 2.227 43.013 40.800 -0.023 0.000 1.195 247 D HN 0.342 nan 8.370 nan 0.000 0.477 248 E N 0.489 120.727 120.200 0.064 0.000 2.158 248 E HA 0.395 4.744 4.350 -0.001 0.000 0.271 248 E C -0.689 175.941 176.600 0.049 0.000 0.911 248 E CA -0.616 55.829 56.400 0.076 0.000 0.767 248 E CB 1.354 31.149 29.700 0.159 0.000 1.120 248 E HN 0.207 nan 8.360 nan 0.000 0.405 249 R N 3.629 124.097 120.500 -0.052 0.000 2.888 249 R HA 0.484 4.824 4.340 -0.001 0.000 0.266 249 R C -2.537 173.538 176.300 -0.376 0.000 1.020 249 R CA -2.201 53.764 56.100 -0.224 0.000 0.963 249 R CB 1.621 31.519 30.300 -0.671 0.000 1.197 249 R HN 0.386 nan 8.270 nan 0.000 0.481 250 P HA 0.018 nan 4.420 nan 0.000 0.274 250 P C -0.701 176.395 177.300 -0.341 0.000 1.260 250 P CA -0.491 62.173 63.100 -0.726 0.000 0.793 250 P CB 0.401 31.924 31.700 -0.294 0.000 1.048 251 N N 0.210 118.753 118.700 -0.262 0.000 2.407 251 N HA 0.006 4.745 4.740 -0.001 0.000 0.250 251 N C -0.442 175.143 175.510 0.125 0.000 1.236 251 N CA -0.027 53.005 53.050 -0.031 0.000 0.879 251 N CB -0.289 38.219 38.487 0.034 0.000 1.088 251 N HN 0.262 nan 8.380 nan 0.000 0.450 252 L N 3.564 124.840 121.223 0.088 0.000 2.525 252 L HA -0.020 4.319 4.340 -0.001 0.000 0.278 252 L C 1.116 177.995 176.870 0.016 0.000 1.218 252 L CA 0.397 55.154 54.840 -0.140 0.000 0.878 252 L CB 0.580 42.349 42.059 -0.484 0.000 1.127 252 L HN 0.521 nan 8.230 nan 0.000 0.492 253 V N 1.891 121.781 119.914 -0.040 0.000 3.307 253 V HA 0.441 4.561 4.120 -0.001 0.000 0.244 253 V C 0.498 176.611 176.094 0.033 0.000 1.196 253 V CA 0.534 62.865 62.300 0.051 0.000 1.132 253 V CB -0.552 31.282 31.823 0.018 0.000 0.875 253 V HN 0.988 nan 8.190 nan 0.000 0.468 254 R N -1.096 119.383 120.500 -0.035 0.000 2.741 254 R HA 0.767 5.107 4.340 -0.001 0.000 0.276 254 R C -2.510 173.798 176.300 0.013 0.000 1.028 254 R CA -0.495 55.583 56.100 -0.037 0.000 0.865 254 R CB 2.111 32.357 30.300 -0.091 0.000 1.268 254 R HN -0.050 nan 8.270 nan 0.000 0.475 255 V N 0.993 120.939 119.914 0.054 0.000 3.007 255 V HA 0.409 4.529 4.120 -0.001 0.000 0.311 255 V C -1.206 175.008 176.094 0.200 0.000 1.120 255 V CA -0.204 62.181 62.300 0.142 0.000 0.980 255 V CB 2.276 34.130 31.823 0.051 0.000 1.033 255 V HN 1.054 nan 8.190 nan 0.000 0.429 256 D N 0.554 121.139 120.400 0.309 0.000 2.808 256 D HA 0.237 4.877 4.640 -0.001 0.000 0.249 256 D C 1.116 177.593 176.300 0.294 0.000 1.151 256 D CA 0.437 54.587 54.000 0.250 0.000 1.089 256 D CB 0.670 41.605 40.800 0.227 0.000 1.295 256 D HN 0.326 nan 8.370 nan 0.000 0.631 257 T N -1.610 113.056 114.554 0.186 0.000 2.737 257 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 257 T C 0.974 175.713 174.700 0.065 0.000 1.040 257 T CA 2.121 64.287 62.100 0.110 0.000 1.142 257 T CB -0.208 68.692 68.868 0.054 0.000 0.861 257 T HN 0.464 nan 8.240 nan 0.000 0.456 258 E N -0.905 119.380 120.200 0.142 0.000 2.603 258 E HA 0.195 4.544 4.350 -0.001 0.000 0.224 258 E C -0.324 176.399 176.600 0.206 0.000 0.896 258 E CA -0.254 56.208 56.400 0.104 0.000 1.224 258 E CB 0.735 30.456 29.700 0.036 0.000 1.206 258 E HN 0.327 nan 8.360 nan 0.000 0.576 259 N N 0.471 119.292 118.700 0.201 0.000 2.265 259 N HA 0.519 5.258 4.740 -0.001 0.000 0.300 259 N C -1.129 174.333 175.510 -0.080 0.000 1.148 259 N CA -0.366 52.685 53.050 0.003 0.000 0.772 259 N CB 2.130 40.507 38.487 -0.184 0.000 1.434 259 N HN -0.058 nan 8.380 nan 0.000 0.481 260 A N 1.262 123.892 122.820 -0.317 0.000 2.324 260 A HA 0.695 5.014 4.320 -0.001 0.000 0.330 260 A C -1.520 175.544 177.584 -0.866 0.000 1.165 260 A CA -0.431 51.315 52.037 -0.486 0.000 0.813 260 A CB 0.432 19.106 19.000 -0.544 0.000 1.197 260 A HN 0.592 nan 8.150 nan 0.000 0.484 261 Y N 0.522 120.421 120.300 -0.668 0.000 2.393 261 Y HA 0.647 5.197 4.550 -0.001 0.000 0.341 261 Y C -0.573 174.924 175.900 -0.671 0.000 0.988 261 Y CA -0.553 57.246 58.100 -0.501 0.000 1.078 261 Y CB 1.649 39.981 38.460 -0.213 0.000 1.203 261 Y HN 0.587 nan 8.280 nan 0.000 0.453 262 F N -0.265 119.718 119.950 0.055 0.000 2.556 262 F HA 0.591 5.118 4.527 -0.001 0.000 0.327 262 F C 1.147 176.949 175.800 0.003 0.000 1.059 262 F CA -1.070 56.923 58.000 -0.011 0.000 0.953 262 F CB 1.540 40.501 39.000 -0.065 0.000 1.227 262 F HN 0.591 nan 8.300 nan 0.000 0.478 263 A N 0.292 123.216 122.820 0.174 0.000 2.125 263 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 263 A C 1.637 179.267 177.584 0.077 0.000 1.156 263 A CA 1.805 53.893 52.037 0.085 0.000 0.671 263 A CB -0.955 18.067 19.000 0.037 0.000 0.794 263 A HN 0.790 nan 8.150 nan 0.000 0.459 264 D N -2.112 118.344 120.400 0.093 0.000 2.363 264 D HA 0.219 4.859 4.640 -0.001 0.000 0.226 264 D C 1.241 177.590 176.300 0.081 0.000 1.020 264 D CA 1.047 55.086 54.000 0.064 0.000 0.892 264 D CB -0.583 40.237 40.800 0.033 0.000 0.900 264 D HN 0.757 nan 8.370 nan 0.000 0.531 265 G N 0.142 109.012 108.800 0.116 0.000 2.217 265 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.246 265 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.246 265 G C 0.513 175.496 174.900 0.138 0.000 0.990 265 G CA 0.492 45.661 45.100 0.116 0.000 0.627 265 G HN 0.828 nan 8.290 nan 0.000 0.522 266 S N -0.199 115.595 115.700 0.156 0.000 2.596 266 S HA 0.694 5.164 4.470 -0.001 0.000 0.260 266 S C 0.260 174.983 174.600 0.206 0.000 1.336 266 S CA 0.911 59.206 58.200 0.158 0.000 0.993 266 S CB 1.812 65.079 63.200 0.110 0.000 0.923 266 S HN 2.208 nan 8.310 nan 0.000 0.567 267 S N -0.302 115.455 115.700 0.094 0.000 2.543 267 S HA 0.628 5.098 4.470 -0.001 0.000 0.274 267 S C -1.723 172.830 174.600 -0.078 0.000 1.149 267 S CA -0.899 57.219 58.200 -0.137 0.000 0.866 267 S CB 1.307 64.224 63.200 -0.472 0.000 1.111 267 S HN 0.963 nan 8.310 nan 0.000 0.457 268 E N 1.004 121.139 120.200 -0.108 0.000 2.416 268 E HA 0.378 4.727 4.350 -0.001 0.000 0.280 268 E C -1.736 174.831 176.600 -0.055 0.000 1.055 268 E CA -1.240 55.131 56.400 -0.049 0.000 0.825 268 E CB 1.017 30.732 29.700 0.025 0.000 1.312 268 E HN 0.505 nan 8.360 nan 0.000 0.452 269 K N 1.340 121.730 120.400 -0.017 0.000 2.350 269 K HA 0.330 4.650 4.320 -0.001 0.000 0.279 269 K C -1.162 175.465 176.600 0.045 0.000 1.027 269 K CA -0.081 56.215 56.287 0.015 0.000 0.969 269 K CB 1.039 33.549 32.500 0.016 0.000 0.954 269 K HN 0.364 nan 8.250 nan 0.000 0.474 270 V N 4.290 124.266 119.914 0.103 0.000 2.686 270 V HA 0.103 4.223 4.120 -0.001 0.000 0.306 270 V C 0.304 176.532 176.094 0.222 0.000 1.065 270 V CA -0.633 61.744 62.300 0.128 0.000 0.894 270 V CB 1.936 33.814 31.823 0.092 0.000 1.004 270 V HN 0.803 nan 8.190 nan 0.000 0.424 271 D N 2.865 123.360 120.400 0.159 0.000 2.271 271 D HA 0.298 4.937 4.640 -0.001 0.000 0.206 271 D C 0.483 176.935 176.300 0.253 0.000 0.967 271 D CA 1.143 55.237 54.000 0.156 0.000 0.867 271 D CB 1.099 41.970 40.800 0.118 0.000 0.960 271 D HN 0.651 nan 8.370 nan 0.000 0.509 272 A N 0.230 123.201 122.820 0.251 0.000 2.589 272 A HA 0.603 4.923 4.320 -0.001 0.000 0.296 272 A C -1.466 176.114 177.584 -0.007 0.000 1.062 272 A CA -0.598 51.568 52.037 0.215 0.000 0.686 272 A CB 1.208 20.362 19.000 0.257 0.000 1.282 272 A HN 0.002 nan 8.150 nan 0.000 0.404 273 I N 2.311 122.820 120.570 -0.102 0.000 2.436 273 I HA 0.424 4.594 4.170 -0.001 0.000 0.289 273 I C -0.875 175.096 176.117 -0.243 0.000 1.010 273 I CA -0.360 60.781 61.300 -0.266 0.000 1.098 273 I CB 1.720 39.440 38.000 -0.467 0.000 1.266 273 I HN 0.489 nan 8.210 nan 0.000 0.434 274 I N 7.149 127.554 120.570 -0.274 0.000 2.354 274 I HA 0.321 4.491 4.170 -0.001 0.000 0.286 274 I C -0.496 175.474 176.117 -0.246 0.000 1.007 274 I CA -0.600 60.540 61.300 -0.266 0.000 1.167 274 I CB 1.486 39.258 38.000 -0.380 0.000 1.320 274 I HN 0.342 nan 8.210 nan 0.000 0.458 275 L N 6.301 127.400 121.223 -0.207 0.000 2.283 275 L HA 0.249 4.588 4.340 -0.001 0.000 0.287 275 L C -0.140 176.495 176.870 -0.392 0.000 1.073 275 L CA -0.204 54.524 54.840 -0.187 0.000 0.822 275 L CB 0.683 42.725 42.059 -0.027 0.000 1.186 275 L HN 0.693 nan 8.230 nan 0.000 0.436 276 C N 1.596 120.742 119.300 -0.258 0.000 2.565 276 C HA 0.192 4.652 4.460 -0.001 0.000 0.451 276 C C 1.580 176.511 174.990 -0.099 0.000 1.301 276 C CA -0.381 58.488 59.018 -0.248 0.000 1.638 276 C CB -1.487 26.167 27.740 -0.144 0.000 2.236 276 C HN 0.876 nan 8.230 nan 0.000 0.603 277 T N -2.163 112.336 114.554 -0.092 0.000 3.129 277 T HA 0.507 4.857 4.350 -0.001 0.000 0.267 277 T C 0.946 175.813 174.700 0.280 0.000 1.018 277 T CA 0.550 62.752 62.100 0.170 0.000 0.903 277 T CB 0.329 69.353 68.868 0.260 0.000 1.067 277 T HN 1.035 nan 8.240 nan 0.000 0.549 278 G N 0.826 109.715 108.800 0.148 0.000 2.660 278 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.247 278 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.247 278 G C -1.190 173.639 174.900 -0.120 0.000 1.328 278 G CA -0.903 44.285 45.100 0.146 0.000 0.884 278 G HN 0.396 nan 8.290 nan 0.000 0.531 279 Y N -0.639 119.868 120.300 0.345 0.000 2.633 279 Y HA 0.769 5.318 4.550 -0.001 0.000 0.339 279 Y C 0.922 176.931 175.900 0.182 0.000 1.045 279 Y CA -0.583 57.659 58.100 0.237 0.000 1.098 279 Y CB 1.869 40.480 38.460 0.252 0.000 1.296 279 Y HN 0.816 nan 8.280 nan 0.000 0.494 280 I N -1.199 119.530 120.570 0.266 0.000 2.740 280 I HA 0.527 4.697 4.170 -0.001 0.000 0.303 280 I C -1.220 174.958 176.117 0.102 0.000 1.044 280 I CA -0.961 60.452 61.300 0.187 0.000 1.064 280 I CB 1.939 40.016 38.000 0.129 0.000 1.249 280 I HN 0.616 nan 8.210 nan 0.000 0.433 281 H N 4.011 123.080 119.070 -0.001 0.000 3.017 281 H HA 0.302 4.858 4.556 -0.001 0.000 0.276 281 H C -0.944 174.198 175.328 -0.310 0.000 1.062 281 H CA 0.607 56.562 56.048 -0.155 0.000 1.486 281 H CB -0.361 29.398 29.762 -0.005 0.000 1.507 281 H HN 0.511 nan 8.280 nan 0.000 0.508 282 H N 3.765 122.433 119.070 -0.670 0.000 2.646 282 H HA 0.277 4.833 4.556 -0.001 0.000 0.328 282 H C -1.497 173.290 175.328 -0.901 0.000 0.998 282 H CA -1.271 54.452 56.048 -0.542 0.000 1.225 282 H CB 0.047 29.653 29.762 -0.261 0.000 1.457 282 H HN 0.427 nan 8.280 nan 0.000 0.505 283 F N 7.279 126.964 119.950 -0.443 0.000 2.564 283 F HA 0.293 4.820 4.527 -0.001 0.000 0.361 283 F C -1.730 173.519 175.800 -0.918 0.000 1.161 283 F CA -2.073 55.452 58.000 -0.793 0.000 1.198 283 F CB 1.490 40.087 39.000 -0.671 0.000 1.424 283 F HN 0.490 nan 8.300 nan 0.000 0.517 284 P HA -0.152 nan 4.420 nan 0.000 0.225 284 P C 1.023 178.190 177.300 -0.221 0.000 1.148 284 P CA 1.135 63.990 63.100 -0.409 0.000 0.779 284 P CB -0.221 31.328 31.700 -0.252 0.000 0.780 285 F N -2.425 117.522 119.950 -0.005 0.000 2.732 285 F HA 0.379 4.906 4.527 -0.001 0.000 0.303 285 F C 0.289 176.174 175.800 0.143 0.000 1.110 285 F CA -0.637 57.395 58.000 0.054 0.000 1.355 285 F CB -0.540 38.492 39.000 0.053 0.000 1.081 285 F HN -0.304 nan 8.300 nan 0.000 0.565 286 L N 1.730 122.864 121.223 -0.149 0.000 2.365 286 L HA 0.431 4.771 4.340 -0.001 0.000 0.273 286 L C -0.497 176.348 176.870 -0.042 0.000 1.000 286 L CA -1.294 53.495 54.840 -0.085 0.000 0.819 286 L CB 1.210 43.080 42.059 -0.316 0.000 1.284 286 L HN -0.001 nan 8.230 nan 0.000 0.418 287 N N 1.176 119.902 118.700 0.044 0.000 2.347 287 N HA 0.092 4.832 4.740 -0.001 0.000 0.253 287 N C 0.531 176.026 175.510 -0.024 0.000 1.274 287 N CA -0.475 52.596 53.050 0.035 0.000 0.941 287 N CB 0.603 39.149 38.487 0.098 0.000 1.200 287 N HN 0.441 nan 8.380 nan 0.000 0.514 288 D N 0.104 120.512 120.400 0.013 0.000 2.190 288 D HA -0.170 4.470 4.640 -0.001 0.000 0.200 288 D C 1.088 177.434 176.300 0.077 0.000 0.992 288 D CA 1.099 55.120 54.000 0.035 0.000 0.854 288 D CB -0.202 40.630 40.800 0.053 0.000 0.936 288 D HN 0.610 nan 8.370 nan 0.000 0.462 289 D N 0.023 120.463 120.400 0.067 0.000 2.264 289 D HA -0.143 4.497 4.640 -0.001 0.000 0.208 289 D C 1.755 178.147 176.300 0.154 0.000 0.966 289 D CA 0.549 54.624 54.000 0.125 0.000 0.864 289 D CB -0.342 40.510 40.800 0.088 0.000 0.933 289 D HN 0.304 nan 8.370 nan 0.000 0.499 290 L N -1.111 120.010 121.223 -0.171 0.000 2.817 290 L HA 0.233 4.573 4.340 -0.001 0.000 0.248 290 L C 1.121 177.253 176.870 -1.230 0.000 1.133 290 L CA -0.446 53.906 54.840 -0.814 0.000 0.935 290 L CB 0.576 42.065 42.059 -0.951 0.000 1.266 290 L HN -0.181 nan 8.230 nan 0.000 0.535 291 R N 1.786 121.923 120.500 -0.605 0.000 2.207 291 R HA 0.304 4.643 4.340 -0.001 0.000 0.334 291 R C -0.690 175.377 176.300 -0.387 0.000 1.013 291 R CA -0.720 55.076 56.100 -0.506 0.000 0.858 291 R CB 1.107 31.296 30.300 -0.186 0.000 1.094 291 R HN -0.070 nan 8.270 nan 0.000 0.457 292 L N 5.668 126.540 121.223 -0.586 0.000 2.410 292 L HA 0.200 4.540 4.340 -0.001 0.000 0.273 292 L C -1.187 175.704 176.870 0.035 0.000 1.144 292 L CA 0.371 55.049 54.840 -0.270 0.000 0.863 292 L CB 1.271 42.875 42.059 -0.759 0.000 1.140 292 L HN 0.355 nan 8.230 nan 0.000 0.463 293 V N 5.350 125.300 119.914 0.060 0.000 2.407 293 V HA 0.716 4.836 4.120 -0.001 0.000 0.291 293 V C -0.015 176.045 176.094 -0.057 0.000 1.018 293 V CA -0.238 62.088 62.300 0.043 0.000 0.842 293 V CB 1.427 33.288 31.823 0.063 0.000 0.996 293 V HN 0.948 nan 8.190 nan 0.000 0.426 294 T N 3.755 118.219 114.554 -0.151 0.000 2.830 294 T HA 0.344 4.694 4.350 -0.001 0.000 0.322 294 T C -1.331 173.234 174.700 -0.224 0.000 1.501 294 T CA -0.752 61.208 62.100 -0.234 0.000 1.036 294 T CB 1.612 70.242 68.868 -0.397 0.000 1.379 294 T HN 0.783 nan 8.240 nan 0.000 0.493 295 N N 2.348 120.973 118.700 -0.125 0.000 2.434 295 N HA 0.250 4.990 4.740 -0.001 0.000 0.266 295 N C -0.359 175.150 175.510 -0.002 0.000 1.223 295 N CA -0.538 52.494 53.050 -0.031 0.000 0.972 295 N CB 0.183 38.669 38.487 -0.002 0.000 1.207 295 N HN 0.598 nan 8.380 nan 0.000 0.525 296 N N -0.188 118.613 118.700 0.169 0.000 2.452 296 N HA 0.107 4.846 4.740 -0.001 0.000 0.266 296 N C -0.675 174.964 175.510 0.215 0.000 1.175 296 N CA -0.124 53.090 53.050 0.273 0.000 0.945 296 N CB 0.090 38.833 38.487 0.427 0.000 1.063 296 N HN 0.706 nan 8.380 nan 0.000 0.472 297 R N 1.971 122.585 120.500 0.191 0.000 2.728 297 R HA 0.230 4.570 4.340 -0.001 0.000 0.274 297 R C -0.146 176.285 176.300 0.219 0.000 1.032 297 R CA -0.856 55.360 56.100 0.193 0.000 0.866 297 R CB 0.147 30.517 30.300 0.116 0.000 1.263 297 R HN 0.274 nan 8.270 nan 0.000 0.475 298 L N -0.213 121.162 121.223 0.253 0.000 2.201 298 L HA 0.077 4.416 4.340 -0.001 0.000 0.212 298 L C 0.430 177.513 176.870 0.355 0.000 1.105 298 L CA 1.213 56.238 54.840 0.308 0.000 0.775 298 L CB 0.004 42.202 42.059 0.231 0.000 0.913 298 L HN 0.483 nan 8.230 nan 0.000 0.440 299 W N 1.758 123.095 121.300 0.061 0.000 2.387 299 W HA 0.298 4.958 4.660 -0.001 0.000 0.285 299 W C -2.804 173.712 176.519 -0.004 0.000 1.011 299 W CA -1.938 55.428 57.345 0.033 0.000 1.576 299 W CB 1.143 30.684 29.460 0.136 0.000 1.540 299 W HN -0.193 nan 8.180 nan 0.000 0.383 300 P HA 0.004 nan 4.420 nan 0.000 0.268 300 P C -0.106 176.913 177.300 -0.469 0.000 1.205 300 P CA -0.022 62.858 63.100 -0.366 0.000 0.771 300 P CB 1.018 32.491 31.700 -0.379 0.000 0.858 301 L N 3.495 124.603 121.223 -0.191 0.000 2.453 301 L HA 0.221 4.560 4.340 -0.001 0.000 0.261 301 L C 1.086 177.877 176.870 -0.133 0.000 1.179 301 L CA 0.672 55.459 54.840 -0.088 0.000 0.813 301 L CB -0.733 41.326 42.059 0.001 0.000 1.110 301 L HN 0.487 nan 8.230 nan 0.000 0.466 302 N N 0.289 118.930 118.700 -0.099 0.000 2.979 302 N HA -0.184 4.555 4.740 -0.001 0.000 0.234 302 N C -1.237 174.180 175.510 -0.155 0.000 0.938 302 N CA 0.952 53.879 53.050 -0.204 0.000 0.961 302 N CB -1.139 37.127 38.487 -0.368 0.000 1.089 302 N HN 0.399 nan 8.380 nan 0.000 0.576 303 L N 1.201 122.376 121.223 -0.079 0.000 2.316 303 L HA 0.386 4.725 4.340 -0.001 0.000 0.280 303 L C -0.282 176.636 176.870 0.080 0.000 1.006 303 L CA -0.956 53.886 54.840 0.003 0.000 0.836 303 L CB 0.889 42.860 42.059 -0.147 0.000 1.221 303 L HN 0.107 nan 8.230 nan 0.000 0.418 304 Y N 5.346 125.698 120.300 0.086 0.000 2.359 304 Y HA 0.128 4.678 4.550 -0.000 0.000 0.334 304 Y C 0.860 176.865 175.900 0.175 0.000 1.058 304 Y CA -0.476 57.716 58.100 0.153 0.000 1.244 304 Y CB 0.506 39.058 38.460 0.153 0.000 1.187 304 Y HN 0.525 nan 8.280 nan 0.000 0.510 305 K N 4.083 124.222 120.400 -0.434 0.000 3.209 305 K HA -0.229 4.090 4.320 -0.001 0.000 0.289 305 K C 0.921 177.517 176.600 -0.006 0.000 1.191 305 K CA 1.023 57.103 56.287 -0.346 0.000 0.851 305 K CB -1.973 30.080 32.500 -0.745 0.000 1.242 305 K HN 1.455 nan 8.250 nan 0.000 0.480 306 G N -0.615 108.079 108.800 -0.176 0.000 2.168 306 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.263 306 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.263 306 G C 0.569 175.463 174.900 -0.010 0.000 0.977 306 G CA 1.384 46.247 45.100 -0.395 0.000 0.659 306 G HN 1.003 nan 8.290 nan 0.000 0.533 307 V N -3.408 116.612 119.914 0.178 0.000 3.294 307 V HA 0.551 4.671 4.120 -0.001 0.000 0.255 307 V C 0.711 177.082 176.094 0.462 0.000 1.528 307 V CA 0.863 63.375 62.300 0.354 0.000 1.086 307 V CB 0.772 32.854 31.823 0.431 0.000 0.906 307 V HN 0.524 nan 8.190 nan 0.000 0.433 308 V N 2.780 122.952 119.914 0.431 0.000 2.383 308 V HA 0.286 4.406 4.120 -0.001 0.000 0.275 308 V C -0.138 176.133 176.094 0.295 0.000 1.036 308 V CA -0.551 61.941 62.300 0.320 0.000 0.889 308 V CB 1.091 33.158 31.823 0.408 0.000 0.985 308 V HN 0.631 nan 8.190 nan 0.000 0.459 309 W N 5.125 126.457 121.300 0.054 0.000 2.446 309 W HA 0.136 4.796 4.660 -0.001 0.000 0.316 309 W C 0.756 177.290 176.519 0.026 0.000 1.376 309 W CA -0.292 57.115 57.345 0.103 0.000 1.300 309 W CB 0.713 30.274 29.460 0.169 0.000 1.351 309 W HN 0.815 nan 8.180 nan 0.000 0.530 310 E N 2.487 122.428 120.200 -0.432 0.000 2.106 310 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 310 E C 1.301 177.664 176.600 -0.394 0.000 0.984 310 E CA 1.236 57.440 56.400 -0.327 0.000 0.806 310 E CB 0.170 29.713 29.700 -0.262 0.000 0.750 310 E HN 0.459 nan 8.360 nan 0.000 0.458 311 D N 0.470 120.437 120.400 -0.721 0.000 2.219 311 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 311 D C 0.438 176.641 176.300 -0.161 0.000 0.970 311 D CA 0.921 54.674 54.000 -0.412 0.000 0.851 311 D CB 0.029 40.609 40.800 -0.367 0.000 0.943 311 D HN -0.010 nan 8.370 nan 0.000 0.488 312 N N -0.767 117.915 118.700 -0.030 0.000 2.629 312 N HA 0.122 4.861 4.740 -0.001 0.000 0.277 312 N C -2.658 172.908 175.510 0.093 0.000 1.188 312 N CA -1.304 51.762 53.050 0.026 0.000 0.835 312 N CB 1.851 40.336 38.487 -0.003 0.000 1.420 312 N HN -0.288 nan 8.380 nan 0.000 0.542 313 P HA 0.156 nan 4.420 nan 0.000 0.249 313 P C 0.248 177.495 177.300 -0.087 0.000 1.241 313 P CA 0.660 63.734 63.100 -0.044 0.000 0.781 313 P CB 0.231 31.935 31.700 0.007 0.000 1.088 314 K N -1.607 118.836 120.400 0.073 0.000 2.374 314 K HA 0.159 4.479 4.320 -0.001 0.000 0.196 314 K C 0.019 176.739 176.600 0.201 0.000 1.023 314 K CA -0.098 56.382 56.287 0.322 0.000 1.103 314 K CB 0.115 32.851 32.500 0.395 0.000 0.848 314 K HN 0.127 nan 8.250 nan 0.000 0.528 315 F N 0.697 120.488 119.950 -0.266 0.000 2.495 315 F HA 0.438 4.965 4.527 -0.001 0.000 0.327 315 F C -0.868 174.600 175.800 -0.552 0.000 1.103 315 F CA -1.083 56.706 58.000 -0.351 0.000 0.949 315 F CB 0.891 39.739 39.000 -0.252 0.000 1.142 315 F HN -0.243 nan 8.300 nan 0.000 0.457 316 F N 4.107 123.792 119.950 -0.441 0.000 2.577 316 F HA 0.532 5.058 4.527 -0.001 0.000 0.318 316 F C -1.388 174.199 175.800 -0.355 0.000 1.065 316 F CA -1.049 56.860 58.000 -0.151 0.000 0.929 316 F CB 1.676 40.609 39.000 -0.110 0.000 1.237 316 F HN 0.251 nan 8.300 nan 0.000 0.468 317 Y N 2.668 123.085 120.300 0.196 0.000 2.376 317 Y HA 0.601 5.151 4.550 -0.001 0.000 0.340 317 Y C -0.581 175.404 175.900 0.140 0.000 0.965 317 Y CA -1.039 57.129 58.100 0.113 0.000 1.078 317 Y CB 1.643 40.167 38.460 0.107 0.000 1.193 317 Y HN 0.188 nan 8.280 nan 0.000 0.452 318 I N 2.181 122.906 120.570 0.257 0.000 2.404 318 I HA 0.409 4.579 4.170 -0.001 0.000 0.293 318 I C 0.915 177.147 176.117 0.191 0.000 0.992 318 I CA -0.630 60.794 61.300 0.207 0.000 1.149 318 I CB 1.082 39.147 38.000 0.108 0.000 1.315 318 I HN 0.906 nan 8.210 nan 0.000 0.446 319 G N 5.452 114.412 108.800 0.267 0.000 2.143 319 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.249 319 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.249 319 G C 0.729 175.852 174.900 0.372 0.000 0.981 319 G CA -0.080 45.202 45.100 0.304 0.000 0.665 319 G HN 0.432 nan 8.290 nan 0.000 0.528 320 M N -0.301 119.453 119.600 0.257 0.000 2.506 320 M HA 0.182 4.662 4.480 -0.001 0.000 0.260 320 M C 1.423 177.667 176.300 -0.092 0.000 1.104 320 M CA 0.684 56.035 55.300 0.085 0.000 1.112 320 M CB -0.599 32.037 32.600 0.061 0.000 1.401 320 M HN 0.403 nan 8.290 nan 0.000 0.473 321 Q N 1.043 120.904 119.800 0.102 0.000 2.454 321 Q HA 0.048 4.388 4.340 -0.001 0.000 0.247 321 Q C 0.014 176.212 176.000 0.331 0.000 1.028 321 Q CA 0.265 56.152 55.803 0.140 0.000 0.910 321 Q CB 0.175 29.024 28.738 0.185 0.000 1.276 321 Q HN 0.069 nan 8.270 nan 0.000 0.489 322 D N 0.647 121.274 120.400 0.378 0.000 2.423 322 D HA -0.046 4.593 4.640 -0.001 0.000 0.238 322 D C -0.844 175.797 176.300 0.568 0.000 1.142 322 D CA 0.286 54.613 54.000 0.545 0.000 0.884 322 D CB 0.616 41.734 40.800 0.530 0.000 1.199 322 D HN 0.292 nan 8.370 nan 0.000 0.438 323 Q N 2.711 122.801 119.800 0.484 0.000 2.425 323 Q HA 0.221 4.561 4.340 -0.001 0.000 0.254 323 Q C -0.127 175.955 176.000 0.137 0.000 1.032 323 Q CA -0.609 55.421 55.803 0.379 0.000 0.798 323 Q CB 1.115 30.080 28.738 0.379 0.000 1.210 323 Q HN 0.598 nan 8.270 nan 0.000 0.491 324 W N 0.579 121.942 121.300 0.104 0.000 2.601 324 W HA 0.079 4.738 4.660 -0.001 0.000 0.292 324 W C 0.171 176.552 176.519 -0.230 0.000 1.153 324 W CA 0.067 57.334 57.345 -0.129 0.000 1.448 324 W CB 0.056 29.437 29.460 -0.132 0.000 1.113 324 W HN 0.468 nan 8.180 nan 0.000 0.548 325 Y N 1.454 121.876 120.300 0.202 0.000 2.304 325 Y HA 0.194 4.743 4.550 -0.001 0.000 0.327 325 Y C 1.550 177.442 175.900 -0.014 0.000 1.209 325 Y CA 0.369 58.569 58.100 0.166 0.000 1.299 325 Y CB 1.192 39.776 38.460 0.206 0.000 1.249 325 Y HN -0.109 nan 8.280 nan 0.000 0.519 326 S N 0.948 116.595 115.700 -0.090 0.000 3.316 326 S HA 0.071 4.540 4.470 -0.001 0.000 0.174 326 S C 1.368 175.393 174.600 -0.958 0.000 0.734 326 S CA -0.089 57.809 58.200 -0.503 0.000 0.861 326 S CB -0.435 62.515 63.200 -0.417 0.000 1.009 326 S HN 0.385 nan 8.310 nan 0.000 0.728 327 F N 3.824 123.499 119.950 -0.458 0.000 2.120 327 F HA 0.021 4.547 4.527 -0.001 0.000 0.300 327 F C 2.485 178.182 175.800 -0.172 0.000 1.095 327 F CA 0.970 58.813 58.000 -0.262 0.000 1.249 327 F CB -1.578 37.347 39.000 -0.125 0.000 0.995 327 F HN 0.288 nan 8.300 nan 0.000 0.480 328 N N 0.134 118.851 118.700 0.029 0.000 2.149 328 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 328 N C 2.008 177.495 175.510 -0.039 0.000 1.019 328 N CA 1.401 54.448 53.050 -0.006 0.000 0.857 328 N CB -0.630 37.861 38.487 0.008 0.000 0.997 328 N HN 0.353 nan 8.380 nan 0.000 0.426 329 M N 0.004 119.566 119.600 -0.063 0.000 2.117 329 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 329 M C 1.282 177.634 176.300 0.087 0.000 1.065 329 M CA 1.453 56.738 55.300 -0.026 0.000 1.114 329 M CB -0.056 32.585 32.600 0.067 0.000 1.361 329 M HN -0.108 nan 8.290 nan 0.000 0.408 330 F N 1.098 121.159 119.950 0.185 0.000 2.126 330 F HA -0.224 4.303 4.527 -0.001 0.000 0.299 330 F C 2.138 177.997 175.800 0.098 0.000 1.096 330 F CA 1.082 59.188 58.000 0.176 0.000 1.255 330 F CB -1.810 37.340 39.000 0.250 0.000 0.997 330 F HN 0.229 nan 8.300 nan 0.000 0.479 331 D N 0.267 120.777 120.400 0.185 0.000 2.123 331 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 331 D C 2.367 178.508 176.300 -0.264 0.000 0.992 331 D CA 1.626 55.602 54.000 -0.041 0.000 0.833 331 D CB -0.593 39.956 40.800 -0.419 0.000 0.954 331 D HN 0.254 nan 8.370 nan 0.000 0.455 332 A N 0.631 123.228 122.820 -0.373 0.000 1.898 332 A HA -0.195 4.125 4.320 -0.001 0.000 0.216 332 A C 2.139 179.687 177.584 -0.060 0.000 1.181 332 A CA 1.272 53.096 52.037 -0.354 0.000 0.620 332 A CB -0.510 18.298 19.000 -0.320 0.000 0.819 332 A HN 0.214 nan 8.150 nan 0.000 0.442 333 Q N -0.437 119.384 119.800 0.035 0.000 2.050 333 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 333 Q C 2.455 178.554 176.000 0.166 0.000 0.980 333 Q CA 1.472 57.367 55.803 0.153 0.000 0.840 333 Q CB -0.422 28.452 28.738 0.226 0.000 0.898 333 Q HN 0.655 nan 8.270 nan 0.000 0.424 334 A N 0.731 123.639 122.820 0.147 0.000 1.902 334 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 334 A C 1.785 179.349 177.584 -0.033 0.000 1.181 334 A CA 0.968 53.033 52.037 0.045 0.000 0.623 334 A CB -1.049 17.999 19.000 0.081 0.000 0.818 334 A HN 0.543 nan 8.150 nan 0.000 0.443 335 W N -1.453 119.734 121.300 -0.188 0.000 2.358 335 W HA -0.219 4.441 4.660 -0.000 0.000 0.303 335 W C 2.233 178.655 176.519 -0.161 0.000 1.208 335 W CA 1.689 58.922 57.345 -0.185 0.000 1.274 335 W CB -0.555 28.846 29.460 -0.099 0.000 1.138 335 W HN 0.608 nan 8.180 nan 0.000 0.515 336 Y N 1.162 121.494 120.300 0.054 0.000 2.145 336 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 336 Y C 2.450 178.295 175.900 -0.092 0.000 1.145 336 Y CA 2.430 60.526 58.100 -0.008 0.000 1.148 336 Y CB -0.946 37.508 38.460 -0.010 0.000 0.981 336 Y HN -0.128 nan 8.280 nan 0.000 0.507 337 A N 1.371 124.026 122.820 -0.275 0.000 1.908 337 A HA -0.275 4.044 4.320 -0.001 0.000 0.218 337 A C 2.259 179.412 177.584 -0.719 0.000 1.181 337 A CA 2.388 54.083 52.037 -0.569 0.000 0.627 337 A CB -0.823 17.878 19.000 -0.499 0.000 0.818 337 A HN 0.688 nan 8.150 nan 0.000 0.445 338 R N -0.234 119.845 120.500 -0.702 0.000 2.081 338 R HA -0.126 4.214 4.340 -0.001 0.000 0.235 338 R C 1.261 177.207 176.300 -0.589 0.000 1.131 338 R CA 1.808 57.378 56.100 -0.884 0.000 0.960 338 R CB -0.864 28.466 30.300 -1.615 0.000 0.856 338 R HN 0.310 nan 8.270 nan 0.000 0.436 339 D N 0.653 120.771 120.400 -0.469 0.000 2.144 339 D HA -0.142 4.497 4.640 -0.001 0.000 0.199 339 D C 1.966 178.094 176.300 -0.287 0.000 0.984 339 D CA 1.498 55.316 54.000 -0.303 0.000 0.834 339 D CB -0.182 40.512 40.800 -0.177 0.000 0.955 339 D HN 0.218 nan 8.370 nan 0.000 0.465 340 V N -0.066 119.603 119.914 -0.408 0.000 2.453 340 V HA -0.139 3.980 4.120 -0.001 0.000 0.247 340 V C 2.012 177.979 176.094 -0.212 0.000 1.048 340 V CA 1.053 63.202 62.300 -0.253 0.000 1.049 340 V CB -0.375 31.342 31.823 -0.177 0.000 0.672 340 V HN 0.112 nan 8.190 nan 0.000 0.457 341 I N -0.150 120.187 120.570 -0.388 0.000 2.252 341 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 341 I C 2.560 178.497 176.117 -0.300 0.000 1.102 341 I CA 2.142 63.132 61.300 -0.517 0.000 1.385 341 I CB -0.167 37.487 38.000 -0.577 0.000 1.064 341 I HN 0.269 nan 8.210 nan 0.000 0.414 342 M N -0.061 119.427 119.600 -0.188 0.000 2.686 342 M HA 0.047 4.527 4.480 -0.001 0.000 0.246 342 M C 1.443 177.711 176.300 -0.054 0.000 1.096 342 M CA 0.950 56.198 55.300 -0.086 0.000 1.076 342 M CB -0.067 32.481 32.600 -0.086 0.000 1.504 342 M HN 0.489 nan 8.290 nan 0.000 0.524 343 G N 0.671 109.438 108.800 -0.055 0.000 2.159 343 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.256 343 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.256 343 G C 0.933 175.830 174.900 -0.005 0.000 0.977 343 G CA 0.502 45.600 45.100 -0.003 0.000 0.652 343 G HN 0.478 nan 8.290 nan 0.000 0.531 344 R N -0.700 119.780 120.500 -0.033 0.000 2.148 344 R HA 0.241 4.580 4.340 -0.001 0.000 0.223 344 R C 0.783 177.089 176.300 0.010 0.000 1.088 344 R CA 0.824 56.915 56.100 -0.015 0.000 0.985 344 R CB 0.042 30.322 30.300 -0.033 0.000 0.880 344 R HN 0.437 nan 8.270 nan 0.000 0.451 345 L N 1.823 123.046 121.223 0.001 0.000 2.353 345 L HA 0.410 4.750 4.340 -0.001 0.000 0.270 345 L C -2.458 174.457 176.870 0.076 0.000 1.003 345 L CA -2.238 52.635 54.840 0.055 0.000 0.862 345 L CB 1.897 43.997 42.059 0.069 0.000 1.221 345 L HN -0.251 nan 8.230 nan 0.000 0.430 346 P HA 0.208 nan 4.420 nan 0.000 0.275 346 P C -0.736 176.638 177.300 0.124 0.000 1.228 346 P CA -0.484 62.673 63.100 0.094 0.000 0.786 346 P CB 0.773 32.520 31.700 0.077 0.000 0.927 347 L N 4.682 125.973 121.223 0.113 0.000 2.375 347 L HA 0.426 4.765 4.340 -0.001 0.000 0.271 347 L C -1.627 175.258 176.870 0.026 0.000 1.107 347 L CA -1.762 53.135 54.840 0.095 0.000 0.806 347 L CB -0.730 41.375 42.059 0.076 0.000 1.146 347 L HN 0.371 nan 8.230 nan 0.000 0.447 348 P HA 0.255 nan 4.420 nan 0.000 0.274 348 P C -0.623 176.620 177.300 -0.094 0.000 1.256 348 P CA -0.588 62.476 63.100 -0.059 0.000 0.795 348 P CB 0.347 31.994 31.700 -0.088 0.000 1.038 349 S N -0.504 115.160 115.700 -0.060 0.000 2.580 349 S HA 0.048 4.518 4.470 -0.001 0.000 0.266 349 S C 1.270 175.815 174.600 -0.090 0.000 1.354 349 S CA -0.292 57.874 58.200 -0.056 0.000 1.008 349 S CB 0.587 63.769 63.200 -0.030 0.000 0.898 349 S HN 0.510 nan 8.310 nan 0.000 0.555 350 K N 0.800 121.154 120.400 -0.075 0.000 2.063 350 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 350 K C 2.095 178.653 176.600 -0.069 0.000 1.048 350 K CA 1.870 58.105 56.287 -0.087 0.000 0.928 350 K CB -0.366 32.091 32.500 -0.072 0.000 0.713 350 K HN 0.801 nan 8.250 nan 0.000 0.442 351 E N 0.444 120.617 120.200 -0.044 0.000 2.070 351 E HA -0.229 4.121 4.350 -0.001 0.000 0.197 351 E C 1.883 178.475 176.600 -0.013 0.000 1.004 351 E CA 1.934 58.320 56.400 -0.023 0.000 0.805 351 E CB 0.044 29.736 29.700 -0.013 0.000 0.744 351 E HN 0.386 nan 8.360 nan 0.000 0.451 352 E N -0.015 120.171 120.200 -0.024 0.000 2.110 352 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 352 E C 2.124 178.727 176.600 0.004 0.000 0.988 352 E CA 1.034 57.433 56.400 -0.003 0.000 0.804 352 E CB -0.092 29.603 29.700 -0.008 0.000 0.745 352 E HN 0.318 nan 8.360 nan 0.000 0.458 353 M N 0.517 120.051 119.600 -0.111 0.000 2.086 353 M HA -0.180 4.300 4.480 -0.001 0.000 0.261 353 M C 2.220 178.595 176.300 0.125 0.000 1.067 353 M CA 1.375 56.588 55.300 -0.146 0.000 1.116 353 M CB -0.159 32.231 32.600 -0.349 0.000 1.348 353 M HN -0.125 nan 8.290 nan 0.000 0.407 354 K N 0.501 120.935 120.400 0.056 0.000 2.097 354 K HA -0.023 4.297 4.320 -0.001 0.000 0.206 354 K C 1.937 178.607 176.600 0.116 0.000 1.049 354 K CA 1.530 57.865 56.287 0.081 0.000 0.933 354 K CB -0.440 32.074 32.500 0.023 0.000 0.717 354 K HN 0.320 nan 8.250 nan 0.000 0.442 355 A N 0.544 123.423 122.820 0.098 0.000 1.898 355 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 355 A C 1.959 179.629 177.584 0.143 0.000 1.181 355 A CA 2.027 54.121 52.037 0.094 0.000 0.620 355 A CB -0.804 18.235 19.000 0.065 0.000 0.819 355 A HN 0.411 nan 8.150 nan 0.000 0.442 356 D N -0.470 120.062 120.400 0.219 0.000 2.104 356 D HA -0.128 4.511 4.640 -0.001 0.000 0.194 356 D C 2.121 178.655 176.300 0.390 0.000 0.994 356 D CA 1.837 56.029 54.000 0.320 0.000 0.830 356 D CB 0.026 41.112 40.800 0.476 0.000 0.959 356 D HN 0.359 nan 8.370 nan 0.000 0.452 357 S N -0.582 115.364 115.700 0.410 0.000 2.382 357 S HA -0.161 4.309 4.470 -0.001 0.000 0.228 357 S C 1.876 176.688 174.600 0.354 0.000 1.027 357 S CA 0.886 59.385 58.200 0.498 0.000 0.991 357 S CB -0.308 63.185 63.200 0.489 0.000 0.823 357 S HN 0.369 nan 8.310 nan 0.000 0.469 358 M N 1.468 121.199 119.600 0.219 0.000 2.159 358 M HA -0.122 4.358 4.480 -0.001 0.000 0.263 358 M C 2.121 178.449 176.300 0.047 0.000 1.063 358 M CA 1.522 56.900 55.300 0.129 0.000 1.110 358 M CB -0.330 32.320 32.600 0.084 0.000 1.374 358 M HN 0.369 nan 8.290 nan 0.000 0.411 359 A N -0.455 122.372 122.820 0.012 0.000 1.902 359 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 359 A C 1.645 179.067 177.584 -0.269 0.000 1.181 359 A CA 1.490 53.448 52.037 -0.132 0.000 0.623 359 A CB -1.347 17.548 19.000 -0.174 0.000 0.818 359 A HN 0.797 nan 8.150 nan 0.000 0.443 360 W N -0.373 120.712 121.300 -0.358 0.000 2.388 360 W HA -0.105 4.555 4.660 -0.001 0.000 0.294 360 W C 2.481 178.633 176.519 -0.612 0.000 1.212 360 W CA 1.565 58.471 57.345 -0.731 0.000 1.271 360 W CB -0.070 28.379 29.460 -1.685 0.000 1.126 360 W HN 0.338 nan 8.180 nan 0.000 0.535 361 R N 1.203 121.604 120.500 -0.164 0.000 2.073 361 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 361 R C 1.626 177.923 176.300 -0.005 0.000 1.120 361 R CA 1.978 58.111 56.100 0.056 0.000 0.967 361 R CB -0.855 29.588 30.300 0.239 0.000 0.862 361 R HN 0.180 nan 8.270 nan 0.000 0.436 362 E N 0.086 120.262 120.200 -0.039 0.000 2.097 362 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 362 E C 1.743 178.288 176.600 -0.092 0.000 1.000 362 E CA 1.760 58.124 56.400 -0.060 0.000 0.804 362 E CB -0.113 29.546 29.700 -0.067 0.000 0.740 362 E HN 0.141 nan 8.360 nan 0.000 0.454 363 K N 1.377 121.701 120.400 -0.126 0.000 2.057 363 K HA -0.175 4.145 4.320 -0.001 0.000 0.206 363 K C 1.925 178.419 176.600 -0.178 0.000 1.050 363 K CA 1.472 57.685 56.287 -0.123 0.000 0.935 363 K CB -0.059 32.366 32.500 -0.124 0.000 0.715 363 K HN 0.057 nan 8.250 nan 0.000 0.439 364 E N 0.273 120.330 120.200 -0.239 0.000 2.118 364 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 364 E C 1.756 178.214 176.600 -0.237 0.000 0.992 364 E CA 1.255 57.393 56.400 -0.437 0.000 0.804 364 E CB -0.075 29.489 29.700 -0.226 0.000 0.741 364 E HN 0.382 nan 8.360 nan 0.000 0.458 365 L N 0.227 121.377 121.223 -0.121 0.000 2.376 365 L HA -0.089 4.250 4.340 -0.001 0.000 0.219 365 L C 2.443 179.266 176.870 -0.078 0.000 1.133 365 L CA 0.848 55.645 54.840 -0.072 0.000 0.816 365 L CB -0.187 41.850 42.059 -0.037 0.000 0.933 365 L HN 0.131 nan 8.230 nan 0.000 0.449 366 T N 0.041 114.535 114.554 -0.100 0.000 2.915 366 T HA -0.018 4.332 4.350 -0.001 0.000 0.269 366 T C 0.734 175.380 174.700 -0.091 0.000 1.071 366 T CA 0.374 62.422 62.100 -0.087 0.000 1.132 366 T CB -0.075 68.738 68.868 -0.091 0.000 0.878 366 T HN -0.122 nan 8.240 nan 0.000 0.479 367 L N 1.443 122.588 121.223 -0.130 0.000 2.416 367 L HA 0.167 4.507 4.340 -0.001 0.000 0.272 367 L C 1.070 177.893 176.870 -0.078 0.000 1.161 367 L CA 0.403 55.167 54.840 -0.127 0.000 0.845 367 L CB 0.963 42.896 42.059 -0.210 0.000 1.119 367 L HN -0.034 nan 8.230 nan 0.000 0.464 368 V N -0.056 119.824 119.914 -0.058 0.000 3.029 368 V HA 0.119 4.239 4.120 -0.001 0.000 0.230 368 V C 0.797 176.881 176.094 -0.017 0.000 1.254 368 V CA 0.740 63.021 62.300 -0.031 0.000 1.276 368 V CB 0.484 32.291 31.823 -0.026 0.000 1.080 368 V HN 0.856 nan 8.190 nan 0.000 0.495 369 T N -1.010 113.530 114.554 -0.023 0.000 2.922 369 T HA 0.626 4.975 4.350 -0.001 0.000 0.285 369 T C 1.268 175.961 174.700 -0.011 0.000 1.005 369 T CA 0.205 62.303 62.100 -0.004 0.000 1.061 369 T CB 1.843 70.710 68.868 -0.002 0.000 1.007 369 T HN 0.318 nan 8.240 nan 0.000 0.502 370 A N 0.862 123.712 122.820 0.051 0.000 1.948 370 A HA -0.171 4.149 4.320 -0.001 0.000 0.220 370 A C 2.240 179.827 177.584 0.004 0.000 1.177 370 A CA 2.079 54.175 52.037 0.099 0.000 0.636 370 A CB -1.083 18.065 19.000 0.247 0.000 0.815 370 A HN 1.045 nan 8.150 nan 0.000 0.449 371 E N -0.279 119.941 120.200 0.034 0.000 2.106 371 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 371 E C 1.853 178.449 176.600 -0.008 0.000 0.984 371 E CA 1.297 57.721 56.400 0.039 0.000 0.806 371 E CB -0.145 29.587 29.700 0.055 0.000 0.750 371 E HN 0.763 nan 8.360 nan 0.000 0.458 372 E N -0.010 120.167 120.200 -0.038 0.000 2.106 372 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 372 E C 2.137 178.685 176.600 -0.086 0.000 0.984 372 E CA 1.231 57.606 56.400 -0.043 0.000 0.806 372 E CB -0.021 29.649 29.700 -0.050 0.000 0.750 372 E HN 0.352 nan 8.360 nan 0.000 0.458 373 M N -0.368 119.087 119.600 -0.241 0.000 2.067 373 M HA -0.221 4.259 4.480 -0.001 0.000 0.260 373 M C 2.802 178.815 176.300 -0.480 0.000 1.069 373 M CA 2.261 57.271 55.300 -0.482 0.000 1.117 373 M CB -0.783 31.255 32.600 -0.936 0.000 1.334 373 M HN 0.397 nan 8.290 nan 0.000 0.407 374 Y N 0.220 120.247 120.300 -0.456 0.000 2.193 374 Y HA -0.260 4.290 4.550 -0.001 0.000 0.285 374 Y C 2.587 178.570 175.900 0.138 0.000 1.166 374 Y CA 2.328 60.367 58.100 -0.101 0.000 1.181 374 Y CB -2.051 36.415 38.460 0.011 0.000 0.976 374 Y HN 0.399 nan 8.280 nan 0.000 0.520 375 T N -1.484 113.122 114.554 0.086 0.000 2.857 375 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 375 T C 1.694 176.471 174.700 0.129 0.000 1.048 375 T CA 1.416 63.589 62.100 0.121 0.000 1.139 375 T CB -0.717 68.199 68.868 0.079 0.000 0.874 375 T HN 0.764 nan 8.240 nan 0.000 0.455 376 Y N 1.794 122.088 120.300 -0.010 0.000 2.128 376 Y HA -0.229 4.321 4.550 -0.001 0.000 0.284 376 Y C 2.755 178.740 175.900 0.142 0.000 1.154 376 Y CA 1.861 59.986 58.100 0.041 0.000 1.149 376 Y CB -0.316 38.137 38.460 -0.012 0.000 0.976 376 Y HN 0.145 nan 8.280 nan 0.000 0.505 377 Q N -0.187 119.744 119.800 0.218 0.000 2.124 377 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 377 Q C 2.443 178.446 176.000 0.005 0.000 0.977 377 Q CA 1.652 57.573 55.803 0.197 0.000 0.850 377 Q CB -0.642 28.292 28.738 0.327 0.000 0.901 377 Q HN 0.652 nan 8.270 nan 0.000 0.429 378 G N 0.668 109.458 108.800 -0.016 0.000 2.476 378 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.218 378 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.218 378 G C 1.007 175.822 174.900 -0.142 0.000 1.164 378 G CA 1.206 46.200 45.100 -0.177 0.000 0.768 378 G HN 0.375 nan 8.290 nan 0.000 0.560 379 D N -0.837 119.538 120.400 -0.042 0.000 2.117 379 D HA -0.093 4.547 4.640 -0.001 0.000 0.198 379 D C 1.970 178.304 176.300 0.055 0.000 0.982 379 D CA 0.761 54.757 54.000 -0.007 0.000 0.828 379 D CB -0.329 40.473 40.800 0.003 0.000 0.967 379 D HN 0.368 nan 8.370 nan 0.000 0.464 380 Y N 1.694 121.927 120.300 -0.111 0.000 2.097 380 Y HA -0.192 4.357 4.550 -0.001 0.000 0.282 380 Y C 2.150 177.911 175.900 -0.232 0.000 1.152 380 Y CA 1.255 59.187 58.100 -0.280 0.000 1.136 380 Y CB -0.632 37.604 38.460 -0.374 0.000 0.975 380 Y HN -0.100 nan 8.280 nan 0.000 0.498 381 I N 0.128 120.442 120.570 -0.426 0.000 2.163 381 I HA -0.338 3.832 4.170 -0.001 0.000 0.243 381 I C 2.537 178.448 176.117 -0.344 0.000 1.085 381 I CA 1.838 62.850 61.300 -0.479 0.000 1.347 381 I CB -0.580 37.204 38.000 -0.360 0.000 1.044 381 I HN 0.244 nan 8.210 nan 0.000 0.408 382 Q N 1.366 121.009 119.800 -0.262 0.000 2.077 382 Q HA -0.280 4.059 4.340 -0.001 0.000 0.206 382 Q C 1.997 177.907 176.000 -0.149 0.000 0.989 382 Q CA 2.106 57.792 55.803 -0.195 0.000 0.853 382 Q CB -0.484 28.159 28.738 -0.159 0.000 0.907 382 Q HN 0.422 nan 8.270 nan 0.000 0.418 383 N N -0.438 118.182 118.700 -0.133 0.000 2.104 383 N HA -0.174 4.566 4.740 -0.001 0.000 0.190 383 N C 1.730 177.127 175.510 -0.188 0.000 1.024 383 N CA 1.555 54.545 53.050 -0.100 0.000 0.853 383 N CB -0.140 38.349 38.487 0.003 0.000 1.008 383 N HN 0.362 nan 8.380 nan 0.000 0.424 384 L N 1.497 122.522 121.223 -0.331 0.000 1.994 384 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 384 L C 2.625 179.417 176.870 -0.130 0.000 1.071 384 L CA 1.203 55.853 54.840 -0.318 0.000 0.745 384 L CB -0.650 41.138 42.059 -0.451 0.000 0.892 384 L HN 0.256 nan 8.230 nan 0.000 0.431 385 I N -2.115 118.388 120.570 -0.111 0.000 2.454 385 I HA -0.223 3.946 4.170 -0.001 0.000 0.254 385 I C 1.499 177.630 176.117 0.025 0.000 1.156 385 I CA 1.546 62.846 61.300 0.001 0.000 1.433 385 I CB -0.556 37.496 38.000 0.087 0.000 1.082 385 I HN 0.225 nan 8.210 nan 0.000 0.432 386 D N 1.476 121.869 120.400 -0.011 0.000 2.264 386 D HA -0.068 4.572 4.640 -0.001 0.000 0.208 386 D C 2.184 178.508 176.300 0.040 0.000 0.966 386 D CA 1.252 55.256 54.000 0.008 0.000 0.864 386 D CB -0.088 40.708 40.800 -0.008 0.000 0.933 386 D HN 0.504 nan 8.370 nan 0.000 0.499 387 M N -0.002 119.632 119.600 0.055 0.000 2.595 387 M HA 0.011 4.491 4.480 -0.001 0.000 0.248 387 M C 0.705 177.090 176.300 0.142 0.000 1.119 387 M CA 0.543 55.910 55.300 0.111 0.000 1.079 387 M CB 0.130 32.825 32.600 0.159 0.000 1.472 387 M HN -0.047 nan 8.290 nan 0.000 0.501 388 T N -4.026 110.615 114.554 0.145 0.000 2.838 388 T HA 0.248 4.598 4.350 -0.001 0.000 0.292 388 T C 0.155 174.957 174.700 0.170 0.000 1.113 388 T CA -0.757 61.455 62.100 0.188 0.000 1.008 388 T CB 1.422 70.469 68.868 0.298 0.000 1.259 388 T HN 0.164 nan 8.240 nan 0.000 0.520 389 D N -0.768 119.759 120.400 0.211 0.000 2.390 389 D HA -0.060 4.579 4.640 -0.001 0.000 0.235 389 D C 0.232 176.599 176.300 0.112 0.000 1.040 389 D CA -0.105 53.992 54.000 0.163 0.000 0.923 389 D CB -0.842 40.055 40.800 0.162 0.000 0.886 389 D HN 0.550 nan 8.370 nan 0.000 0.532 390 Y N 2.204 122.446 120.300 -0.096 0.000 2.610 390 Y HA 0.178 4.728 4.550 -0.001 0.000 0.332 390 Y C -1.929 173.848 175.900 -0.205 0.000 1.201 390 Y CA -2.264 55.560 58.100 -0.460 0.000 1.465 390 Y CB 0.433 38.434 38.460 -0.766 0.000 1.283 390 Y HN -0.067 nan 8.280 nan 0.000 0.563 391 P HA 0.031 nan 4.420 nan 0.000 0.271 391 P C -0.595 176.650 177.300 -0.092 0.000 1.226 391 P CA 0.049 62.960 63.100 -0.315 0.000 0.765 391 P CB 0.829 32.301 31.700 -0.380 0.000 0.835 392 S N 2.863 118.567 115.700 0.006 0.000 2.566 392 S HA 0.362 4.832 4.470 -0.001 0.000 0.280 392 S C 0.265 174.948 174.600 0.139 0.000 1.343 392 S CA 0.126 58.355 58.200 0.048 0.000 1.036 392 S CB -0.396 62.786 63.200 -0.030 0.000 0.866 392 S HN 0.490 nan 8.310 nan 0.000 0.526 393 F N -0.588 119.359 119.950 -0.006 0.000 2.726 393 F HA 0.592 5.119 4.527 -0.001 0.000 0.324 393 F C -0.661 175.157 175.800 0.030 0.000 1.140 393 F CA -1.621 56.385 58.000 0.010 0.000 0.964 393 F CB 0.495 39.513 39.000 0.031 0.000 1.399 393 F HN 0.280 nan 8.300 nan 0.000 0.491 394 D N 1.400 121.844 120.400 0.074 0.000 2.453 394 D HA 0.287 4.927 4.640 -0.001 0.000 0.223 394 D C 0.879 177.151 176.300 -0.046 0.000 1.183 394 D CA 0.310 54.299 54.000 -0.020 0.000 0.933 394 D CB 0.317 41.156 40.800 0.066 0.000 1.038 394 D HN 0.628 nan 8.370 nan 0.000 0.513 395 I N 4.399 124.833 120.570 -0.226 0.000 2.286 395 I HA -0.083 4.087 4.170 -0.001 0.000 0.245 395 I C -0.778 175.387 176.117 0.081 0.000 1.104 395 I CA 0.385 61.617 61.300 -0.113 0.000 1.397 395 I CB -0.465 37.362 38.000 -0.287 0.000 1.072 395 I HN 0.319 nan 8.210 nan 0.000 0.417 396 P HA -0.146 nan 4.420 nan 0.000 0.218 396 P C 1.349 178.702 177.300 0.088 0.000 1.149 396 P CA 1.558 64.698 63.100 0.067 0.000 0.817 396 P CB -0.010 31.707 31.700 0.028 0.000 0.785 397 A N -0.896 121.969 122.820 0.075 0.000 1.930 397 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 397 A C 2.128 179.761 177.584 0.081 0.000 1.175 397 A CA 2.088 54.170 52.037 0.075 0.000 0.627 397 A CB -1.801 17.240 19.000 0.067 0.000 0.815 397 A HN 0.161 nan 8.150 nan 0.000 0.443 398 T N 0.958 115.584 114.554 0.121 0.000 2.777 398 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 398 T C 1.761 176.514 174.700 0.088 0.000 1.040 398 T CA 1.394 63.534 62.100 0.066 0.000 1.141 398 T CB -0.418 68.602 68.868 0.252 0.000 0.868 398 T HN 0.482 nan 8.240 nan 0.000 0.444 399 N N 1.127 119.993 118.700 0.277 0.000 2.149 399 N HA -0.067 4.673 4.740 -0.001 0.000 0.188 399 N C 1.815 177.480 175.510 0.259 0.000 1.019 399 N CA 0.982 54.250 53.050 0.363 0.000 0.857 399 N CB -0.218 38.444 38.487 0.293 0.000 0.997 399 N HN 0.163 nan 8.380 nan 0.000 0.426 400 K N 0.372 120.863 120.400 0.152 0.000 2.148 400 K HA 0.085 4.404 4.320 -0.001 0.000 0.204 400 K C 1.937 178.601 176.600 0.105 0.000 1.050 400 K CA 0.847 57.204 56.287 0.117 0.000 0.942 400 K CB -0.850 31.699 32.500 0.082 0.000 0.724 400 K HN 0.219 nan 8.250 nan 0.000 0.446 401 T N 0.549 115.126 114.554 0.038 0.000 2.821 401 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 401 T C 1.553 176.223 174.700 -0.050 0.000 1.046 401 T CA 0.862 62.937 62.100 -0.042 0.000 1.139 401 T CB -0.286 68.457 68.868 -0.209 0.000 0.871 401 T HN -0.004 nan 8.240 nan 0.000 0.454 402 F N 1.161 121.147 119.950 0.061 0.000 2.134 402 F HA 0.019 4.546 4.527 -0.001 0.000 0.299 402 F C 2.202 178.195 175.800 0.322 0.000 1.097 402 F CA 0.295 58.412 58.000 0.195 0.000 1.264 402 F CB -0.661 38.447 39.000 0.180 0.000 1.001 402 F HN 0.073 nan 8.300 nan 0.000 0.479 403 L N 0.087 121.545 121.223 0.391 0.000 2.093 403 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 403 L C 2.138 179.110 176.870 0.169 0.000 1.085 403 L CA 1.794 56.788 54.840 0.256 0.000 0.755 403 L CB -0.666 41.503 42.059 0.184 0.000 0.904 403 L HN 0.243 nan 8.230 nan 0.000 0.435 404 E N -1.121 119.164 120.200 0.141 0.000 2.077 404 E HA -0.301 4.049 4.350 -0.001 0.000 0.193 404 E C 1.828 178.399 176.600 -0.048 0.000 0.989 404 E CA 1.773 58.184 56.400 0.019 0.000 0.800 404 E CB -0.305 29.478 29.700 0.139 0.000 0.746 404 E HN 0.647 nan 8.360 nan 0.000 0.452 405 W N 2.020 123.318 121.300 -0.003 0.000 2.388 405 W HA -0.132 4.527 4.660 -0.001 0.000 0.294 405 W C 1.733 178.297 176.519 0.075 0.000 1.212 405 W CA 0.996 58.401 57.345 0.101 0.000 1.271 405 W CB 0.105 29.597 29.460 0.054 0.000 1.126 405 W HN -0.204 nan 8.180 nan 0.000 0.535 406 K N -0.379 119.945 120.400 -0.128 0.000 2.057 406 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 406 K C 2.116 178.573 176.600 -0.239 0.000 1.049 406 K CA 1.745 57.793 56.287 -0.398 0.000 0.931 406 K CB -1.233 31.203 32.500 -0.108 0.000 0.714 406 K HN 0.431 nan 8.250 nan 0.000 0.440 407 H N 0.421 119.388 119.070 -0.172 0.000 2.389 407 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 407 H C 1.681 176.967 175.328 -0.070 0.000 1.081 407 H CA 1.556 57.532 56.048 -0.120 0.000 1.345 407 H CB 0.139 29.843 29.762 -0.097 0.000 1.393 407 H HN 0.429 nan 8.280 nan 0.000 0.520 408 H N 0.106 119.107 119.070 -0.114 0.000 2.421 408 H HA -0.067 4.489 4.556 -0.001 0.000 0.298 408 H C 2.364 177.544 175.328 -0.245 0.000 1.087 408 H CA 0.716 56.647 56.048 -0.196 0.000 1.330 408 H CB 0.423 30.110 29.762 -0.125 0.000 1.388 408 H HN 0.286 nan 8.280 nan 0.000 0.526 409 K N 0.698 120.917 120.400 -0.301 0.000 2.057 409 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 409 K C 2.153 178.488 176.600 -0.441 0.000 1.050 409 K CA 0.667 56.606 56.287 -0.580 0.000 0.935 409 K CB 0.146 32.056 32.500 -0.982 0.000 0.715 409 K HN 0.121 nan 8.250 nan 0.000 0.439 410 K N 1.252 121.494 120.400 -0.263 0.000 2.032 410 K HA -0.199 4.120 4.320 -0.001 0.000 0.209 410 K C 1.976 178.444 176.600 -0.219 0.000 1.048 410 K CA 1.644 57.836 56.287 -0.158 0.000 0.927 410 K CB -0.093 32.277 32.500 -0.216 0.000 0.712 410 K HN 0.266 nan 8.250 nan 0.000 0.441 411 E N 0.264 120.296 120.200 -0.279 0.000 2.012 411 E HA -0.147 4.203 4.350 -0.001 0.000 0.197 411 E C 0.716 177.213 176.600 -0.170 0.000 1.007 411 E CA 0.864 57.136 56.400 -0.213 0.000 0.816 411 E CB 0.012 29.608 29.700 -0.172 0.000 0.762 411 E HN 0.066 nan 8.360 nan 0.000 0.451 412 N N -0.495 118.109 118.700 -0.160 0.000 2.571 412 N HA 0.047 4.787 4.740 -0.001 0.000 0.286 412 N C -0.255 175.134 175.510 -0.201 0.000 1.138 412 N CA -0.185 52.763 53.050 -0.170 0.000 0.859 412 N CB 1.195 39.627 38.487 -0.091 0.000 1.414 412 N HN -0.033 nan 8.380 nan 0.000 0.529 413 I N 3.008 123.344 120.570 -0.391 0.000 2.423 413 I HA -0.082 4.087 4.170 -0.001 0.000 0.254 413 I C 1.431 177.440 176.117 -0.179 0.000 1.151 413 I CA 1.433 62.440 61.300 -0.488 0.000 1.421 413 I CB 0.167 37.577 38.000 -0.984 0.000 1.079 413 I HN 0.606 nan 8.210 nan 0.000 0.431 414 M N -0.784 118.711 119.600 -0.175 0.000 2.541 414 M HA 0.101 4.581 4.480 -0.001 0.000 0.252 414 M C 1.713 177.909 176.300 -0.174 0.000 1.125 414 M CA 1.194 56.421 55.300 -0.121 0.000 1.091 414 M CB -1.372 31.258 32.600 0.049 0.000 1.420 414 M HN 0.477 nan 8.290 nan 0.000 0.486 415 T N -3.489 110.984 114.554 -0.135 0.000 3.043 415 T HA 0.082 4.432 4.350 -0.001 0.000 0.272 415 T C 1.334 175.956 174.700 -0.129 0.000 0.990 415 T CA -0.407 61.618 62.100 -0.124 0.000 0.897 415 T CB -0.789 68.056 68.868 -0.038 0.000 1.111 415 T HN 0.248 nan 8.240 nan 0.000 0.529 416 F N 2.311 122.177 119.950 -0.140 0.000 2.250 416 F HA 0.186 4.713 4.527 -0.001 0.000 0.301 416 F C 1.976 177.718 175.800 -0.096 0.000 1.077 416 F CA 0.483 58.481 58.000 -0.002 0.000 1.348 416 F CB -0.567 38.373 39.000 -0.101 0.000 1.040 416 F HN 0.002 nan 8.300 nan 0.000 0.509 417 R N 0.465 120.227 120.500 -1.229 0.000 2.307 417 R HA -0.043 4.297 4.340 -0.001 0.000 0.199 417 R C 0.753 176.897 176.300 -0.260 0.000 1.000 417 R CA 0.721 56.085 56.100 -1.226 0.000 1.023 417 R CB -0.374 29.178 30.300 -1.248 0.000 0.908 417 R HN 0.370 nan 8.270 nan 0.000 0.473 418 D N -0.575 119.752 120.400 -0.121 0.000 2.349 418 D HA 0.003 4.643 4.640 -0.001 0.000 0.215 418 D C 0.402 176.660 176.300 -0.071 0.000 1.016 418 D CA 0.503 54.488 54.000 -0.024 0.000 0.870 418 D CB 0.209 40.950 40.800 -0.099 0.000 0.917 418 D HN 0.258 nan 8.370 nan 0.000 0.524 419 H N 0.217 119.358 119.070 0.119 0.000 2.544 419 H HA 0.362 4.917 4.556 -0.001 0.000 0.365 419 H C 0.231 175.620 175.328 0.102 0.000 1.268 419 H CA 0.251 56.329 56.048 0.049 0.000 1.400 419 H CB 1.125 30.852 29.762 -0.057 0.000 1.538 419 H HN -0.164 nan 8.280 nan 0.000 0.597 420 S N 0.220 115.883 115.700 -0.062 0.000 2.568 420 S HA 0.530 5.000 4.470 -0.001 0.000 0.293 420 S C -1.247 173.079 174.600 -0.457 0.000 1.089 420 S CA -0.728 57.406 58.200 -0.109 0.000 0.945 420 S CB 1.301 64.482 63.200 -0.032 0.000 1.077 420 S HN 0.430 nan 8.310 nan 0.000 0.485 421 Y N 0.110 120.444 120.300 0.056 0.000 2.609 421 Y HA 0.588 5.138 4.550 -0.001 0.000 0.342 421 Y C 0.114 176.006 175.900 -0.012 0.000 1.058 421 Y CA -1.282 56.834 58.100 0.027 0.000 1.055 421 Y CB 1.289 39.737 38.460 -0.020 0.000 1.292 421 Y HN 0.549 nan 8.280 nan 0.000 0.476 422 R N 0.995 121.588 120.500 0.155 0.000 2.297 422 R HA 0.446 4.786 4.340 -0.001 0.000 0.308 422 R C -0.223 176.116 176.300 0.064 0.000 1.029 422 R CA -0.377 55.772 56.100 0.082 0.000 0.929 422 R CB 1.203 31.544 30.300 0.069 0.000 1.046 422 R HN 0.736 nan 8.270 nan 0.000 0.461 423 S N 4.042 119.771 115.700 0.048 0.000 2.537 423 S HA 0.034 4.504 4.470 -0.001 0.000 0.286 423 S C 1.266 175.901 174.600 0.057 0.000 1.299 423 S CA -0.721 57.509 58.200 0.050 0.000 1.067 423 S CB 0.440 63.681 63.200 0.068 0.000 0.864 423 S HN 0.602 nan 8.310 nan 0.000 0.494 424 L N 5.073 126.333 121.223 0.061 0.000 2.478 424 L HA 0.085 4.425 4.340 -0.001 0.000 0.223 424 L C 1.831 178.757 176.870 0.092 0.000 1.140 424 L CA 1.045 55.935 54.840 0.084 0.000 0.842 424 L CB -1.178 40.951 42.059 0.117 0.000 0.953 424 L HN 0.718 nan 8.230 nan 0.000 0.452 425 M N -1.177 118.470 119.600 0.079 0.000 2.545 425 M HA 0.088 4.568 4.480 -0.001 0.000 0.264 425 M C 1.866 178.201 176.300 0.058 0.000 1.155 425 M CA 1.293 56.634 55.300 0.069 0.000 1.162 425 M CB -1.113 31.521 32.600 0.058 0.000 1.330 425 M HN 0.363 nan 8.290 nan 0.000 0.479 426 T N -3.772 110.818 114.554 0.061 0.000 2.975 426 T HA 0.416 4.766 4.350 -0.001 0.000 0.257 426 T C 1.461 176.189 174.700 0.045 0.000 1.003 426 T CA 0.766 62.897 62.100 0.051 0.000 0.932 426 T CB 0.377 69.280 68.868 0.058 0.000 1.087 426 T HN 0.513 nan 8.240 nan 0.000 0.512 427 G N 2.138 110.966 108.800 0.048 0.000 2.189 427 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.267 427 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.267 427 G C 0.229 175.153 174.900 0.039 0.000 0.975 427 G CA 0.504 45.629 45.100 0.042 0.000 0.644 427 G HN 1.053 nan 8.290 nan 0.000 0.537 428 T N -0.341 114.237 114.554 0.040 0.000 2.832 428 T HA 0.662 5.012 4.350 -0.001 0.000 0.296 428 T C 0.529 175.247 174.700 0.030 0.000 0.968 428 T CA -0.614 61.506 62.100 0.033 0.000 1.107 428 T CB 1.984 70.872 68.868 0.034 0.000 0.916 428 T HN 0.127 nan 8.240 nan 0.000 0.517 429 M N 2.719 122.333 119.600 0.024 0.000 2.228 429 M HA 0.432 4.912 4.480 -0.001 0.000 0.351 429 M C 0.368 176.673 176.300 0.009 0.000 1.233 429 M CA -1.671 53.641 55.300 0.020 0.000 1.129 429 M CB 0.057 32.666 32.600 0.015 0.000 1.604 429 M HN 0.929 nan 8.290 nan 0.000 0.457 430 A N 8.243 131.066 122.820 0.005 0.000 2.440 430 A HA 0.578 4.898 4.320 -0.001 0.000 0.251 430 A C -2.222 175.358 177.584 -0.007 0.000 1.089 430 A CA -1.054 50.974 52.037 -0.014 0.000 0.779 430 A CB -0.771 18.215 19.000 -0.023 0.000 1.022 430 A HN 0.607 nan 8.150 nan 0.000 0.492 431 P HA 0.137 nan 4.420 nan 0.000 0.274 431 P C -0.454 176.849 177.300 0.004 0.000 1.237 431 P CA -0.457 62.637 63.100 -0.011 0.000 0.793 431 P CB 0.576 32.263 31.700 -0.022 0.000 0.977 432 K N 1.164 121.565 120.400 0.003 0.000 2.382 432 K HA 0.023 4.343 4.320 -0.001 0.000 0.275 432 K C 0.219 176.832 176.600 0.022 0.000 1.009 432 K CA -0.156 56.143 56.287 0.019 0.000 0.970 432 K CB 0.021 32.518 32.500 -0.004 0.000 0.934 432 K HN 0.545 nan 8.250 nan 0.000 0.479 433 H N 1.597 120.631 119.070 -0.060 0.000 2.615 433 H HA 0.019 4.575 4.556 -0.001 0.000 0.363 433 H C 1.052 176.305 175.328 -0.125 0.000 1.148 433 H CA 0.400 56.340 56.048 -0.179 0.000 1.401 433 H CB 0.869 30.528 29.762 -0.171 0.000 1.461 433 H HN 0.746 nan 8.280 nan 0.000 0.588 434 H N 0.146 118.751 119.070 -0.775 0.000 2.421 434 H HA 0.044 4.600 4.556 -0.001 0.000 0.298 434 H C -0.127 175.016 175.328 -0.308 0.000 1.087 434 H CA 1.114 56.878 56.048 -0.474 0.000 1.330 434 H CB -0.364 29.131 29.762 -0.444 0.000 1.388 434 H HN 0.359 nan 8.280 nan 0.000 0.526 435 T N 3.211 117.674 114.554 -0.152 0.000 2.829 435 T HA 0.358 4.708 4.350 -0.001 0.000 0.280 435 T C -2.687 172.118 174.700 0.175 0.000 0.999 435 T CA -1.648 60.519 62.100 0.111 0.000 0.983 435 T CB 2.337 71.349 68.868 0.240 0.000 0.968 435 T HN 0.136 nan 8.240 nan 0.000 0.446 436 P HA 0.030 nan 4.420 nan 0.000 0.272 436 P C 0.190 177.584 177.300 0.157 0.000 1.223 436 P CA -0.510 62.671 63.100 0.135 0.000 0.784 436 P CB 1.045 32.782 31.700 0.060 0.000 0.923 437 W N 3.656 124.946 121.300 -0.017 0.000 2.318 437 W HA -0.229 4.431 4.660 -0.001 0.000 0.313 437 W C 1.972 178.359 176.519 -0.221 0.000 1.221 437 W CA 1.246 58.475 57.345 -0.194 0.000 1.266 437 W CB -0.835 28.407 29.460 -0.364 0.000 1.150 437 W HN 0.290 nan 8.180 nan 0.000 0.496 438 I N 1.027 121.519 120.570 -0.129 0.000 2.315 438 I HA -0.304 3.866 4.170 -0.001 0.000 0.251 438 I C 1.466 177.308 176.117 -0.458 0.000 1.125 438 I CA 2.214 63.309 61.300 -0.342 0.000 1.392 438 I CB -0.445 37.541 38.000 -0.022 0.000 1.065 438 I HN -0.000 nan 8.210 nan 0.000 0.424 439 D N 0.433 120.662 120.400 -0.285 0.000 2.379 439 D HA 0.243 4.883 4.640 -0.001 0.000 0.208 439 D C 0.940 177.125 176.300 -0.191 0.000 1.065 439 D CA 0.500 54.365 54.000 -0.226 0.000 0.848 439 D CB 0.239 40.977 40.800 -0.104 0.000 0.949 439 D HN 0.361 nan 8.370 nan 0.000 0.509 440 A N 1.428 124.133 122.820 -0.193 0.000 3.004 440 A HA 0.156 4.475 4.320 -0.001 0.000 0.286 440 A C 1.181 178.745 177.584 -0.034 0.000 1.632 440 A CA -0.209 51.850 52.037 0.036 0.000 1.339 440 A CB -0.377 18.844 19.000 0.367 0.000 1.136 440 A HN -0.018 nan 8.150 nan 0.000 0.577 441 L N 0.329 121.491 121.223 -0.102 0.000 2.109 441 L HA 0.011 4.351 4.340 -0.001 0.000 0.207 441 L C 1.049 177.985 176.870 0.110 0.000 1.086 441 L CA 1.287 56.037 54.840 -0.149 0.000 0.760 441 L CB -0.530 41.416 42.059 -0.189 0.000 0.910 441 L HN 0.631 nan 8.230 nan 0.000 0.437 442 D N -0.086 120.421 120.400 0.178 0.000 2.312 442 D HA 0.022 4.661 4.640 -0.001 0.000 0.252 442 D C 0.321 176.834 176.300 0.356 0.000 1.150 442 D CA -0.075 54.075 54.000 0.251 0.000 0.870 442 D CB 1.097 42.016 40.800 0.199 0.000 1.153 442 D HN 0.235 nan 8.370 nan 0.000 0.457 443 D N 0.786 121.417 120.400 0.384 0.000 2.395 443 D HA -0.019 4.620 4.640 -0.001 0.000 0.213 443 D C 0.273 176.704 176.300 0.219 0.000 1.110 443 D CA -0.351 53.886 54.000 0.395 0.000 0.835 443 D CB -0.444 40.663 40.800 0.511 0.000 0.965 443 D HN 0.195 nan 8.370 nan 0.000 0.505 444 S N 0.559 116.381 115.700 0.203 0.000 2.573 444 S HA 0.048 4.518 4.470 -0.001 0.000 0.277 444 S C 1.350 176.053 174.600 0.170 0.000 1.346 444 S CA -0.764 57.535 58.200 0.165 0.000 1.034 444 S CB 1.248 64.543 63.200 0.158 0.000 0.879 444 S HN 0.138 nan 8.310 nan 0.000 0.528 445 L N 1.844 123.166 121.223 0.165 0.000 2.056 445 L HA -0.057 4.283 4.340 -0.001 0.000 0.207 445 L C 2.342 179.342 176.870 0.217 0.000 1.078 445 L CA 2.026 56.979 54.840 0.188 0.000 0.749 445 L CB -1.982 40.207 42.059 0.216 0.000 0.901 445 L HN 0.889 nan 8.230 nan 0.000 0.433 446 E N 1.044 121.357 120.200 0.187 0.000 2.077 446 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 446 E C 2.136 178.841 176.600 0.175 0.000 0.989 446 E CA 1.497 57.996 56.400 0.165 0.000 0.800 446 E CB -0.989 28.790 29.700 0.131 0.000 0.746 446 E HN 0.586 nan 8.360 nan 0.000 0.452 447 A N 0.746 123.686 122.820 0.200 0.000 1.930 447 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 447 A C 2.107 179.904 177.584 0.355 0.000 1.175 447 A CA 1.233 53.408 52.037 0.230 0.000 0.627 447 A CB -0.830 18.310 19.000 0.234 0.000 0.815 447 A HN 0.313 nan 8.150 nan 0.000 0.443 448 Y N 0.167 120.584 120.300 0.195 0.000 2.263 448 Y HA -0.003 4.547 4.550 -0.001 0.000 0.292 448 Y C 1.802 177.817 175.900 0.192 0.000 1.130 448 Y CA 1.556 59.754 58.100 0.163 0.000 1.179 448 Y CB -0.018 38.380 38.460 -0.103 0.000 0.998 448 Y HN 0.199 nan 8.280 nan 0.000 0.532 449 L N -0.473 120.881 121.223 0.218 0.000 2.446 449 L HA 0.021 4.361 4.340 -0.001 0.000 0.219 449 L C 1.726 178.651 176.870 0.092 0.000 1.116 449 L CA 0.439 55.347 54.840 0.114 0.000 0.844 449 L CB -0.554 41.593 42.059 0.148 0.000 0.970 449 L HN 0.187 nan 8.230 nan 0.000 0.457 450 S N 0.309 116.076 115.700 0.111 0.000 2.587 450 S HA 0.051 4.520 4.470 -0.001 0.000 0.252 450 S C -0.359 174.248 174.600 0.012 0.000 1.282 450 S CA -0.237 57.988 58.200 0.043 0.000 0.977 450 S CB 0.542 63.747 63.200 0.008 0.000 1.015 450 S HN 0.256 nan 8.310 nan 0.000 0.557 451 D N -0.062 120.278 120.400 -0.100 0.000 2.328 451 D HA 0.430 5.070 4.640 -0.001 0.000 0.243 451 D C -0.719 175.384 176.300 -0.327 0.000 1.324 451 D CA -0.463 53.402 54.000 -0.226 0.000 0.966 451 D CB 0.609 41.348 40.800 -0.101 0.000 1.324 451 D HN 0.667 nan 8.370 nan 0.000 0.549 452 K N 0.000 120.030 120.400 -0.617 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 452 K CA 0.000 56.014 56.287 -0.456 0.000 0.838 452 K CB 0.000 32.323 32.500 -0.294 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543