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_A 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 EAYLSD 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 0.000 176.313 176.300 0.022 0.000 1.140 6 M CA 0.000 55.304 55.300 0.007 0.000 0.988 6 M CB 0.000 32.605 32.600 0.008 0.000 1.302 7 A N 0.581 123.417 122.820 0.026 0.000 2.167 7 A HA 0.128 4.448 4.320 -0.000 0.000 0.214 7 A C 1.082 178.683 177.584 0.029 0.000 1.151 7 A CA 1.325 53.373 52.037 0.018 0.000 0.735 7 A CB -0.667 18.344 19.000 0.018 0.000 0.802 7 A HN 0.606 nan 8.150 nan 0.000 0.467 8 T N -1.590 113.003 114.554 0.065 0.000 2.903 8 T HA 0.393 4.742 4.350 -0.000 0.000 0.314 8 T C -0.024 174.719 174.700 0.072 0.000 1.078 8 T CA -0.266 61.898 62.100 0.106 0.000 1.114 8 T CB 0.874 69.882 68.868 0.233 0.000 0.987 8 T HN 0.380 nan 8.240 nan 0.000 0.548 9 R N 1.296 121.864 120.500 0.113 0.000 2.599 9 R HA 0.596 4.936 4.340 -0.000 0.000 0.295 9 R C -1.008 175.481 176.300 0.315 0.000 0.963 9 R CA -0.893 55.284 56.100 0.128 0.000 0.883 9 R CB 0.924 31.226 30.300 0.003 0.000 1.171 9 R HN 0.577 nan 8.270 nan 0.000 0.450 10 I N 2.633 123.335 120.570 0.220 0.000 2.465 10 I HA 0.464 4.633 4.170 -0.000 0.000 0.291 10 I C -0.167 175.888 176.117 -0.104 0.000 1.014 10 I CA -0.954 60.398 61.300 0.087 0.000 1.093 10 I CB 1.564 39.417 38.000 -0.244 0.000 1.267 10 I HN 0.687 nan 8.210 nan 0.000 0.431 11 A N 7.428 129.958 122.820 -0.483 0.000 2.304 11 A HA 0.853 5.173 4.320 -0.000 0.000 0.323 11 A C -0.498 176.798 177.584 -0.479 0.000 1.195 11 A CA -0.433 51.117 52.037 -0.812 0.000 0.826 11 A CB 0.708 18.830 19.000 -1.463 0.000 1.184 11 A HN 0.626 nan 8.150 nan 0.000 0.496 12 I N 2.725 123.060 120.570 -0.392 0.000 2.406 12 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 12 I C -0.793 175.193 176.117 -0.218 0.000 0.999 12 I CA -0.275 60.854 61.300 -0.285 0.000 1.124 12 I CB 1.742 39.599 38.000 -0.238 0.000 1.289 12 I HN 0.493 nan 8.210 nan 0.000 0.441 13 L N 6.404 127.512 121.223 -0.191 0.000 2.262 13 L HA 0.810 5.150 4.340 -0.000 0.000 0.288 13 L C 0.399 177.207 176.870 -0.103 0.000 1.035 13 L CA -0.595 54.154 54.840 -0.151 0.000 0.820 13 L CB 0.915 42.827 42.059 -0.246 0.000 1.204 13 L HN 0.872 nan 8.230 nan 0.000 0.424 14 G N 2.565 111.316 108.800 -0.082 0.000 2.911 14 G HA2 0.149 4.109 3.960 -0.000 0.000 0.686 14 G HA3 0.149 4.109 3.960 -0.000 0.000 0.686 14 G C -0.388 174.496 174.900 -0.027 0.000 1.136 14 G CA -0.322 44.746 45.100 -0.054 0.000 0.764 14 G HN 0.930 nan 8.290 nan 0.000 0.626 15 A N 1.496 124.334 122.820 0.031 0.000 2.855 15 A HA 0.814 5.134 4.320 -0.000 0.000 0.301 15 A C 1.198 178.918 177.584 0.227 0.000 1.076 15 A CA 1.081 53.198 52.037 0.134 0.000 1.004 15 A CB -0.104 19.003 19.000 0.178 0.000 1.152 15 A HN 2.158 nan 8.150 nan 0.000 0.531 16 G N -0.119 108.772 108.800 0.151 0.000 2.543 16 G HA2 0.468 4.427 3.960 -0.000 0.000 0.267 16 G HA3 0.468 4.427 3.960 -0.000 0.000 0.267 16 G C -1.462 173.534 174.900 0.160 0.000 1.406 16 G CA -1.145 44.081 45.100 0.211 0.000 1.048 16 G HN 0.062 nan 8.290 nan 0.000 0.548 17 P HA -0.066 nan 4.420 nan 0.000 0.215 17 P C 2.228 179.612 177.300 0.141 0.000 1.153 17 P CA 1.670 64.890 63.100 0.199 0.000 0.853 17 P CB 0.141 32.133 31.700 0.488 0.000 0.788 18 S N -0.822 114.850 115.700 -0.047 0.000 2.368 18 S HA -0.079 4.391 4.470 -0.000 0.000 0.224 18 S C 2.164 176.765 174.600 0.002 0.000 1.029 18 S CA 1.606 59.739 58.200 -0.112 0.000 0.988 18 S CB -1.337 61.688 63.200 -0.291 0.000 0.838 18 S HN 0.268 nan 8.310 nan 0.000 0.462 19 G N 0.855 109.655 108.800 0.000 0.000 2.421 19 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.217 19 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.217 19 G C 1.371 176.280 174.900 0.014 0.000 1.143 19 G CA 0.412 45.508 45.100 -0.006 0.000 0.784 19 G HN 0.380 nan 8.290 nan 0.000 0.541 20 M N 0.931 120.550 119.600 0.031 0.000 2.159 20 M HA 0.027 4.507 4.480 -0.000 0.000 0.263 20 M C 2.952 179.248 176.300 -0.006 0.000 1.063 20 M CA 1.438 56.732 55.300 -0.010 0.000 1.110 20 M CB -0.105 32.430 32.600 -0.109 0.000 1.374 20 M HN 0.291 nan 8.290 nan 0.000 0.411 21 A N -0.651 122.207 122.820 0.064 0.000 1.969 21 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 21 A C 1.986 179.611 177.584 0.068 0.000 1.169 21 A CA 1.719 53.840 52.037 0.140 0.000 0.635 21 A CB -0.564 18.599 19.000 0.273 0.000 0.810 21 A HN 0.458 nan 8.150 nan 0.000 0.445 22 Q N -0.131 119.678 119.800 0.015 0.000 2.137 22 Q HA 0.050 4.390 4.340 -0.000 0.000 0.198 22 Q C 1.822 177.804 176.000 -0.031 0.000 0.960 22 Q CA 1.300 57.077 55.803 -0.044 0.000 0.847 22 Q CB -0.448 28.269 28.738 -0.034 0.000 0.915 22 Q HN 0.636 nan 8.270 nan 0.000 0.448 23 L N 0.021 121.226 121.223 -0.030 0.000 2.017 23 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 23 L C 2.563 179.387 176.870 -0.077 0.000 1.073 23 L CA 1.679 56.486 54.840 -0.055 0.000 0.745 23 L CB -0.422 41.628 42.059 -0.014 0.000 0.894 23 L HN 0.214 nan 8.230 nan 0.000 0.432 24 R N 0.669 121.117 120.500 -0.087 0.000 2.096 24 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 24 R C 2.186 178.300 176.300 -0.310 0.000 1.127 24 R CA 1.489 57.524 56.100 -0.108 0.000 0.968 24 R CB -0.424 29.845 30.300 -0.051 0.000 0.861 24 R HN 0.283 nan 8.270 nan 0.000 0.440 25 A N 0.060 122.525 122.820 -0.593 0.000 1.883 25 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 25 A C 2.019 179.043 177.584 -0.932 0.000 1.186 25 A CA 1.475 52.699 52.037 -1.354 0.000 0.624 25 A CB -0.829 17.410 19.000 -1.269 0.000 0.822 25 A HN 0.414 nan 8.150 nan 0.000 0.444 26 F N -0.151 119.478 119.950 -0.536 0.000 2.146 26 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 26 F C 2.688 178.301 175.800 -0.311 0.000 1.096 26 F CA 1.729 59.480 58.000 -0.415 0.000 1.275 26 F CB -0.284 38.477 39.000 -0.398 0.000 1.008 26 F HN 0.281 nan 8.300 nan 0.000 0.480 27 Q N 0.036 119.789 119.800 -0.078 0.000 2.084 27 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 27 Q C 2.359 178.320 176.000 -0.064 0.000 0.978 27 Q CA 1.793 57.573 55.803 -0.038 0.000 0.844 27 Q CB -0.422 28.312 28.738 -0.006 0.000 0.898 27 Q HN 0.325 nan 8.270 nan 0.000 0.426 28 S N -0.001 115.621 115.700 -0.129 0.000 2.359 28 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 28 S C 1.909 176.462 174.600 -0.078 0.000 1.035 28 S CA 1.297 59.455 58.200 -0.069 0.000 1.018 28 S CB -0.287 62.887 63.200 -0.045 0.000 0.876 28 S HN 0.572 nan 8.310 nan 0.000 0.448 29 A N 0.550 123.268 122.820 -0.171 0.000 1.933 29 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 29 A C 2.075 179.627 177.584 -0.054 0.000 1.175 29 A CA 1.792 53.754 52.037 -0.124 0.000 0.628 29 A CB -0.636 18.249 19.000 -0.191 0.000 0.814 29 A HN 0.649 nan 8.150 nan 0.000 0.444 30 Q N -0.848 118.929 119.800 -0.038 0.000 2.096 30 Q HA -0.197 4.143 4.340 -0.000 0.000 0.197 30 Q C 2.024 178.023 176.000 -0.003 0.000 0.964 30 Q CA 1.583 57.381 55.803 -0.008 0.000 0.838 30 Q CB -0.127 28.616 28.738 0.009 0.000 0.906 30 Q HN 0.643 nan 8.270 nan 0.000 0.444 31 E N 1.002 121.200 120.200 -0.003 0.000 2.219 31 E HA -0.184 4.166 4.350 -0.000 0.000 0.198 31 E C 1.033 177.635 176.600 0.004 0.000 0.998 31 E CA 1.455 57.856 56.400 0.003 0.000 0.818 31 E CB 0.065 29.767 29.700 0.004 0.000 0.741 31 E HN 0.226 nan 8.360 nan 0.000 0.477 32 K N -1.443 118.958 120.400 0.003 0.000 2.444 32 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 32 K C 0.822 177.424 176.600 0.003 0.000 1.024 32 K CA 0.470 56.761 56.287 0.006 0.000 1.077 32 K CB 0.449 32.956 32.500 0.012 0.000 0.833 32 K HN 0.287 nan 8.250 nan 0.000 0.517 33 G N 0.663 109.464 108.800 0.001 0.000 2.184 33 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.206 33 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.206 33 G C 0.136 175.036 174.900 0.000 0.000 0.995 33 G CA -0.145 44.956 45.100 0.002 0.000 0.651 33 G HN 0.405 nan 8.290 nan 0.000 0.511 34 A N 0.071 122.888 122.820 -0.005 0.000 2.371 34 A HA 0.653 4.973 4.320 -0.000 0.000 0.257 34 A C 0.379 177.963 177.584 0.000 0.000 1.089 34 A CA 0.373 52.406 52.037 -0.006 0.000 0.794 34 A CB 0.463 19.452 19.000 -0.018 0.000 1.029 34 A HN 0.537 nan 8.150 nan 0.000 0.488 35 E N 1.294 121.496 120.200 0.003 0.000 2.129 35 E HA 0.389 4.739 4.350 -0.000 0.000 0.283 35 E C -0.198 176.408 176.600 0.010 0.000 1.080 35 E CA -0.200 56.203 56.400 0.005 0.000 0.867 35 E CB 0.129 29.832 29.700 0.005 0.000 1.056 35 E HN 0.558 nan 8.360 nan 0.000 0.404 36 I N 1.659 122.234 120.570 0.008 0.000 2.793 36 I HA 0.647 4.817 4.170 -0.000 0.000 0.313 36 I C -2.371 173.710 176.117 -0.059 0.000 0.998 36 I CA -2.884 58.424 61.300 0.013 0.000 1.140 36 I CB 1.203 39.231 38.000 0.046 0.000 1.327 36 I HN 0.298 nan 8.210 nan 0.000 0.491 37 P HA 0.141 nan 4.420 nan 0.000 0.274 37 P C -1.022 176.145 177.300 -0.223 0.000 1.256 37 P CA -0.347 62.657 63.100 -0.159 0.000 0.795 37 P CB 0.364 31.950 31.700 -0.189 0.000 1.038 38 E N 0.420 120.539 120.200 -0.135 0.000 2.373 38 E HA 0.191 4.541 4.350 -0.000 0.000 0.267 38 E C -0.413 176.071 176.600 -0.195 0.000 1.032 38 E CA 0.066 56.398 56.400 -0.114 0.000 0.889 38 E CB 0.278 29.954 29.700 -0.039 0.000 0.984 38 E HN 0.329 nan 8.360 nan 0.000 0.425 39 L N 2.002 123.091 121.223 -0.223 0.000 2.362 39 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 39 L C -0.563 176.235 176.870 -0.119 0.000 0.998 39 L CA -1.035 53.604 54.840 -0.335 0.000 0.820 39 L CB 1.835 43.443 42.059 -0.753 0.000 1.270 39 L HN 0.154 nan 8.230 nan 0.000 0.415 40 V N 1.618 121.445 119.914 -0.146 0.000 2.588 40 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 40 V C -0.644 175.133 176.094 -0.529 0.000 1.042 40 V CA -0.608 61.532 62.300 -0.267 0.000 0.877 40 V CB 2.149 33.878 31.823 -0.156 0.000 0.996 40 V HN 0.937 nan 8.190 nan 0.000 0.425 41 C N 6.209 125.184 119.300 -0.543 0.000 2.408 41 C HA 0.811 5.271 4.460 -0.000 0.000 0.321 41 C C -0.888 173.715 174.990 -0.645 0.000 1.245 41 C CA -0.632 58.077 59.018 -0.514 0.000 1.523 41 C CB 0.189 27.760 27.740 -0.281 0.000 2.178 41 C HN 0.679 nan 8.230 nan 0.000 0.488 42 F N 3.879 123.691 119.950 -0.231 0.000 2.436 42 F HA 0.619 5.145 4.527 -0.000 0.000 0.340 42 F C 0.210 175.875 175.800 -0.225 0.000 1.113 42 F CA -0.181 57.684 58.000 -0.224 0.000 1.022 42 F CB 1.496 40.358 39.000 -0.230 0.000 1.128 42 F HN 0.624 nan 8.300 nan 0.000 0.466 43 E N 2.473 122.645 120.200 -0.048 0.000 2.263 43 E HA 0.282 4.632 4.350 -0.000 0.000 0.268 43 E C 0.036 176.672 176.600 0.059 0.000 0.884 43 E CA -0.789 55.587 56.400 -0.041 0.000 0.766 43 E CB 1.416 31.034 29.700 -0.137 0.000 1.196 43 E HN 0.599 nan 8.360 nan 0.000 0.416 44 K N 2.940 123.378 120.400 0.064 0.000 2.228 44 K HA 0.091 4.410 4.320 -0.000 0.000 0.202 44 K C 0.315 176.999 176.600 0.139 0.000 1.051 44 K CA 0.401 56.751 56.287 0.106 0.000 0.960 44 K CB 0.170 32.718 32.500 0.079 0.000 0.743 44 K HN 0.480 nan 8.250 nan 0.000 0.458 45 Q N 0.141 120.028 119.800 0.145 0.000 2.407 45 Q HA 0.235 4.575 4.340 -0.000 0.000 0.214 45 Q C 0.946 177.093 176.000 0.245 0.000 1.043 45 Q CA -0.007 55.894 55.803 0.163 0.000 0.983 45 Q CB 0.821 29.650 28.738 0.152 0.000 1.211 45 Q HN 0.319 nan 8.270 nan 0.000 0.564 46 A N 0.143 123.047 122.820 0.141 0.000 2.072 46 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 46 A C 0.171 177.626 177.584 -0.215 0.000 1.156 46 A CA 0.848 52.917 52.037 0.052 0.000 0.701 46 A CB 0.269 19.273 19.000 0.008 0.000 0.816 46 A HN 0.670 nan 8.150 nan 0.000 0.458 47 D N -2.525 117.817 120.400 -0.097 0.000 2.559 47 D HA 0.483 5.123 4.640 -0.000 0.000 0.250 47 D C -0.562 175.932 176.300 0.324 0.000 1.135 47 D CA -0.643 53.176 54.000 -0.301 0.000 0.955 47 D CB 0.821 41.592 40.800 -0.048 0.000 1.442 47 D HN 0.191 nan 8.370 nan 0.000 0.471 48 W N 0.751 122.264 121.300 0.354 0.000 2.030 48 W HA 0.606 5.266 4.660 -0.000 0.000 0.371 48 W C 0.881 177.696 176.519 0.494 0.000 1.456 48 W CA -0.371 57.258 57.345 0.475 0.000 1.570 48 W CB -1.012 28.703 29.460 0.425 0.000 1.249 48 W HN 0.702 nan 8.180 nan 0.000 0.677 49 G N -1.563 107.649 108.800 0.686 0.000 2.316 49 G HA2 0.224 4.184 3.960 -0.000 0.000 0.203 49 G HA3 0.224 4.184 3.960 -0.000 0.000 0.203 49 G C 1.153 176.367 174.900 0.522 0.000 0.999 49 G CA 0.913 46.417 45.100 0.672 0.000 0.649 49 G HN 2.072 nan 8.290 nan 0.000 0.489 50 G N 0.300 109.325 108.800 0.375 0.000 2.565 50 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.295 50 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.295 50 G C 1.098 176.163 174.900 0.276 0.000 1.165 50 G CA 1.397 46.663 45.100 0.276 0.000 0.977 50 G HN 1.028 nan 8.290 nan 0.000 0.546 51 Q N -0.133 119.813 119.800 0.243 0.000 2.135 51 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 51 Q C 2.531 178.392 176.000 -0.232 0.000 0.981 51 Q CA 2.521 58.298 55.803 -0.043 0.000 0.856 51 Q CB -0.200 28.378 28.738 -0.267 0.000 0.902 51 Q HN 0.755 nan 8.270 nan 0.000 0.425 52 W N 1.095 122.420 121.300 0.042 0.000 2.595 52 W HA -0.039 4.621 4.660 -0.000 0.000 0.257 52 W C 0.915 177.105 176.519 -0.548 0.000 1.267 52 W CA -0.092 57.169 57.345 -0.139 0.000 1.300 52 W CB -0.238 29.237 29.460 0.025 0.000 1.120 52 W HN 0.037 nan 8.180 nan 0.000 0.618 53 N N 1.177 119.734 118.700 -0.239 0.000 2.508 53 N HA -0.062 4.678 4.740 -0.000 0.000 0.253 53 N C -0.868 174.533 175.510 -0.182 0.000 1.145 53 N CA -0.580 52.237 53.050 -0.388 0.000 0.973 53 N CB -0.550 37.923 38.487 -0.024 0.000 1.305 53 N HN 0.131 nan 8.380 nan 0.000 0.506 54 Y N 2.542 122.655 120.300 -0.312 0.000 2.497 54 Y HA 0.292 4.842 4.550 -0.000 0.000 0.334 54 Y C 0.315 176.143 175.900 -0.121 0.000 1.199 54 Y CA 0.370 58.359 58.100 -0.186 0.000 1.425 54 Y CB 0.717 39.082 38.460 -0.158 0.000 1.291 54 Y HN 0.334 nan 8.280 nan 0.000 0.562 55 T N 6.754 120.749 114.554 -0.933 0.000 2.909 55 T HA 0.182 4.531 4.350 -0.000 0.000 0.299 55 T C 0.310 174.446 174.700 -0.941 0.000 1.073 55 T CA -0.578 61.089 62.100 -0.721 0.000 0.999 55 T CB 0.386 68.939 68.868 -0.525 0.000 1.098 55 T HN 0.869 nan 8.240 nan 0.000 0.477 56 W N 3.623 124.693 121.300 -0.383 0.000 2.678 56 W HA 0.203 4.863 4.660 -0.000 0.000 0.256 56 W C 0.370 176.776 176.519 -0.188 0.000 1.280 56 W CA -0.537 56.678 57.345 -0.218 0.000 1.345 56 W CB -0.616 28.824 29.460 -0.033 0.000 1.118 56 W HN 0.422 nan 8.180 nan 0.000 0.629 57 R N 1.289 121.176 120.500 -1.022 0.000 2.738 57 R HA 0.338 4.678 4.340 -0.000 0.000 0.268 57 R C -0.338 175.711 176.300 -0.419 0.000 1.062 57 R CA 0.554 56.081 56.100 -0.954 0.000 1.158 57 R CB 0.707 30.389 30.300 -1.031 0.000 1.046 57 R HN -0.257 nan 8.270 nan 0.000 0.493 58 T N -0.302 114.103 114.554 -0.248 0.000 2.933 58 T HA 0.485 4.834 4.350 -0.000 0.000 0.305 58 T C 0.404 175.077 174.700 -0.044 0.000 1.092 58 T CA 0.482 62.515 62.100 -0.111 0.000 1.008 58 T CB 1.724 70.578 68.868 -0.023 0.000 1.102 58 T HN 0.832 nan 8.240 nan 0.000 0.469 59 G N 3.055 111.870 108.800 0.025 0.000 4.026 59 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.309 59 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.309 59 G C -0.925 173.995 174.900 0.033 0.000 1.411 59 G CA 0.201 45.332 45.100 0.052 0.000 1.037 59 G HN 0.744 nan 8.290 nan 0.000 0.687 60 L N 2.808 124.028 121.223 -0.005 0.000 2.342 60 L HA 0.645 4.985 4.340 -0.000 0.000 0.271 60 L C 0.377 177.204 176.870 -0.071 0.000 1.008 60 L CA -0.385 54.444 54.840 -0.019 0.000 0.818 60 L CB 1.595 43.648 42.059 -0.010 0.000 1.296 60 L HN 0.866 nan 8.230 nan 0.000 0.427 61 D N 0.340 120.688 120.400 -0.086 0.000 2.478 61 D HA 0.074 4.714 4.640 -0.000 0.000 0.274 61 D C 0.809 177.035 176.300 -0.123 0.000 1.234 61 D CA -0.123 53.793 54.000 -0.139 0.000 1.069 61 D CB 0.345 41.066 40.800 -0.131 0.000 1.113 61 D HN 0.648 nan 8.370 nan 0.000 0.571 62 E N -0.608 119.516 120.200 -0.128 0.000 2.160 62 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 62 E C 0.864 177.396 176.600 -0.114 0.000 0.991 62 E CA 1.481 57.831 56.400 -0.084 0.000 0.810 62 E CB -0.727 28.942 29.700 -0.050 0.000 0.742 62 E HN 0.489 nan 8.360 nan 0.000 0.466 63 N N -0.341 118.231 118.700 -0.213 0.000 2.280 63 N HA 0.176 4.916 4.740 -0.000 0.000 0.192 63 N C 0.731 176.086 175.510 -0.259 0.000 1.109 63 N CA 0.330 53.155 53.050 -0.374 0.000 0.855 63 N CB 1.307 39.202 38.487 -0.986 0.000 0.974 63 N HN 0.324 nan 8.380 nan 0.000 0.482 64 G N 0.234 108.952 108.800 -0.137 0.000 2.175 64 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.244 64 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.244 64 G C -0.227 174.651 174.900 -0.036 0.000 0.982 64 G CA -0.222 44.841 45.100 -0.061 0.000 0.641 64 G HN 0.217 nan 8.290 nan 0.000 0.527 65 E N 1.329 121.491 120.200 -0.063 0.000 2.343 65 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 65 E C -2.353 174.260 176.600 0.022 0.000 1.047 65 E CA -2.084 54.321 56.400 0.007 0.000 0.874 65 E CB 0.661 30.372 29.700 0.018 0.000 1.033 65 E HN 0.143 nan 8.360 nan 0.000 0.409 66 P HA -0.048 nan 4.420 nan 0.000 0.266 66 P C -0.195 177.160 177.300 0.091 0.000 1.195 66 P CA 0.033 63.177 63.100 0.073 0.000 0.768 66 P CB 0.431 32.186 31.700 0.092 0.000 0.838 67 V N 3.227 123.197 119.914 0.094 0.000 2.572 67 V HA -0.061 4.059 4.120 -0.000 0.000 0.291 67 V C 1.718 177.934 176.094 0.203 0.000 1.039 67 V CA 0.690 63.038 62.300 0.080 0.000 1.055 67 V CB 0.271 32.086 31.823 -0.014 0.000 0.969 67 V HN 0.695 nan 8.190 nan 0.000 0.482 68 H N 3.085 122.198 119.070 0.073 0.000 2.370 68 H HA 0.100 4.656 4.556 -0.000 0.000 0.304 68 H C 1.667 177.082 175.328 0.144 0.000 1.055 68 H CA 1.313 57.432 56.048 0.119 0.000 1.373 68 H CB 0.312 30.117 29.762 0.071 0.000 1.423 68 H HN 0.633 nan 8.280 nan 0.000 0.533 69 S N -0.379 115.348 115.700 0.046 0.000 2.531 69 S HA 0.071 4.541 4.470 -0.000 0.000 0.279 69 S C 0.827 175.318 174.600 -0.182 0.000 1.305 69 S CA -0.036 58.117 58.200 -0.077 0.000 1.058 69 S CB 0.763 63.897 63.200 -0.110 0.000 0.899 69 S HN 0.460 nan 8.310 nan 0.000 0.493 70 S N 4.502 120.133 115.700 -0.115 0.000 2.575 70 S HA 0.237 4.706 4.470 -0.000 0.000 0.215 70 S C 0.513 175.115 174.600 0.003 0.000 0.966 70 S CA -0.068 58.121 58.200 -0.019 0.000 0.911 70 S CB -0.138 63.172 63.200 0.184 0.000 0.780 70 S HN 0.698 nan 8.310 nan 0.000 0.514 71 M N 2.010 121.534 119.600 -0.127 0.000 2.250 71 M HA 0.335 4.815 4.480 -0.000 0.000 0.344 71 M C -0.474 175.832 176.300 0.010 0.000 1.150 71 M CA -0.353 54.824 55.300 -0.205 0.000 1.147 71 M CB 0.680 33.114 32.600 -0.277 0.000 1.498 71 M HN 0.287 nan 8.290 nan 0.000 0.461 72 Y N -0.916 119.491 120.300 0.178 0.000 2.650 72 Y HA 0.686 5.236 4.550 -0.000 0.000 0.331 72 Y C -0.167 175.737 175.900 0.007 0.000 1.082 72 Y CA -1.750 56.442 58.100 0.153 0.000 1.171 72 Y CB 0.356 38.853 38.460 0.063 0.000 1.326 72 Y HN 0.387 nan 8.280 nan 0.000 0.513 73 R N 0.591 121.038 120.500 -0.087 0.000 2.640 73 R HA -0.039 4.301 4.340 -0.000 0.000 0.270 73 R C -0.950 175.044 176.300 -0.509 0.000 1.024 73 R CA 0.285 55.971 56.100 -0.691 0.000 1.085 73 R CB -0.753 28.733 30.300 -1.356 0.000 0.963 73 R HN 1.028 nan 8.270 nan 0.000 0.426 74 Y N -2.856 117.517 120.300 0.122 0.000 4.879 74 Y HA -0.254 4.296 4.550 -0.000 0.000 0.247 74 Y C 0.360 176.536 175.900 0.459 0.000 0.985 74 Y CA -0.121 58.147 58.100 0.281 0.000 2.000 74 Y CB -2.412 36.108 38.460 0.101 0.000 1.519 74 Y HN 0.587 nan 8.280 nan 0.000 0.613 75 L N 0.421 121.910 121.223 0.444 0.000 2.397 75 L HA 0.441 4.781 4.340 -0.000 0.000 0.271 75 L C -0.135 177.153 176.870 0.697 0.000 1.148 75 L CA -0.023 55.045 54.840 0.380 0.000 0.825 75 L CB 0.393 42.349 42.059 -0.170 0.000 1.117 75 L HN 0.167 nan 8.230 nan 0.000 0.456 76 W N 2.243 123.703 121.300 0.267 0.000 2.975 76 W HA 0.399 5.059 4.660 -0.000 0.000 0.342 76 W C -0.062 176.620 176.519 0.271 0.000 1.168 76 W CA -1.088 56.409 57.345 0.254 0.000 1.141 76 W CB 1.181 30.821 29.460 0.300 0.000 1.445 76 W HN 0.480 nan 8.180 nan 0.000 0.560 77 S N 1.463 117.467 115.700 0.506 0.000 2.573 77 S HA -0.095 4.375 4.470 -0.000 0.000 0.297 77 S C 0.972 175.878 174.600 0.510 0.000 1.280 77 S CA 0.924 59.384 58.200 0.433 0.000 1.061 77 S CB 0.386 63.755 63.200 0.281 0.000 0.812 77 S HN 0.455 nan 8.310 nan 0.000 0.500 78 D N 2.871 123.507 120.400 0.394 0.000 2.354 78 D HA 0.227 4.866 4.640 -0.000 0.000 0.209 78 D C 0.724 177.325 176.300 0.502 0.000 1.015 78 D CA 0.425 54.722 54.000 0.495 0.000 0.867 78 D CB -0.280 40.730 40.800 0.351 0.000 0.933 78 D HN 0.537 nan 8.370 nan 0.000 0.520 79 G N -0.486 108.379 108.800 0.110 0.000 2.798 79 G HA2 0.574 4.534 3.960 -0.000 0.000 0.286 79 G HA3 0.574 4.534 3.960 -0.000 0.000 0.286 79 G C -3.129 171.493 174.900 -0.463 0.000 1.389 79 G CA -1.747 42.998 45.100 -0.592 0.000 0.894 79 G HN -0.180 nan 8.290 nan 0.000 0.488 80 P HA 0.161 nan 4.420 nan 0.000 0.276 80 P C 0.765 177.712 177.300 -0.588 0.000 1.235 80 P CA -0.382 62.178 63.100 -0.900 0.000 0.772 80 P CB 1.278 32.337 31.700 -1.068 0.000 0.871 81 K N 4.167 124.256 120.400 -0.518 0.000 2.160 81 K HA -0.226 4.094 4.320 -0.000 0.000 0.206 81 K C 0.890 177.330 176.600 -0.267 0.000 1.047 81 K CA 1.587 57.653 56.287 -0.369 0.000 0.930 81 K CB -0.396 31.735 32.500 -0.615 0.000 0.720 81 K HN 0.304 nan 8.250 nan 0.000 0.450 82 E N 0.790 120.787 120.200 -0.340 0.000 2.265 82 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 82 E C 1.883 178.344 176.600 -0.232 0.000 0.996 82 E CA 0.977 57.256 56.400 -0.203 0.000 0.832 82 E CB -0.829 28.771 29.700 -0.166 0.000 0.756 82 E HN 0.400 nan 8.360 nan 0.000 0.491 83 C N 0.650 119.709 119.300 -0.402 0.000 2.500 83 C HA 0.050 4.509 4.460 -0.000 0.000 0.273 83 C C 2.036 176.857 174.990 -0.281 0.000 1.428 83 C CA 0.343 59.045 59.018 -0.527 0.000 1.766 83 C CB -0.859 26.276 27.740 -1.009 0.000 1.817 83 C HN 0.493 nan 8.230 nan 0.000 0.543 84 L N -1.055 120.055 121.223 -0.189 0.000 2.858 84 L HA 0.405 4.745 4.340 -0.000 0.000 0.251 84 L C 0.483 177.299 176.870 -0.090 0.000 1.149 84 L CA 0.242 54.994 54.840 -0.147 0.000 0.955 84 L CB -1.006 40.897 42.059 -0.260 0.000 1.289 84 L HN 0.113 nan 8.230 nan 0.000 0.542 85 E N 1.326 121.527 120.200 0.002 0.000 2.529 85 E HA -0.025 4.325 4.350 -0.000 0.000 0.259 85 E C -0.781 175.772 176.600 -0.078 0.000 0.966 85 E CA -0.224 56.182 56.400 0.011 0.000 0.937 85 E CB 0.252 30.083 29.700 0.218 0.000 0.923 85 E HN 0.269 nan 8.360 nan 0.000 0.468 86 F N 2.976 122.970 119.950 0.073 0.000 2.563 86 F HA 0.089 4.616 4.527 -0.000 0.000 0.363 86 F C 1.363 177.105 175.800 -0.097 0.000 1.123 86 F CA 0.520 58.510 58.000 -0.018 0.000 1.307 86 F CB 0.764 39.759 39.000 -0.009 0.000 1.115 86 F HN 0.670 nan 8.300 nan 0.000 0.592 87 A N 1.947 124.788 122.820 0.035 0.000 1.897 87 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 87 A C 1.773 179.303 177.584 -0.090 0.000 1.181 87 A CA 1.558 53.524 52.037 -0.119 0.000 0.620 87 A CB -0.608 18.222 19.000 -0.283 0.000 0.821 87 A HN 0.772 nan 8.150 nan 0.000 0.443 88 D N -3.314 117.033 120.400 -0.087 0.000 2.339 88 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 88 D C -0.244 176.074 176.300 0.031 0.000 1.050 88 D CA 0.054 54.009 54.000 -0.076 0.000 0.856 88 D CB -0.128 40.597 40.800 -0.125 0.000 0.922 88 D HN 0.371 nan 8.370 nan 0.000 0.518 89 Y N 1.227 121.467 120.300 -0.099 0.000 2.287 89 Y HA 0.315 4.865 4.550 -0.000 0.000 0.325 89 Y C -0.579 175.338 175.900 0.029 0.000 1.139 89 Y CA -0.987 57.033 58.100 -0.135 0.000 1.167 89 Y CB 0.992 39.198 38.460 -0.424 0.000 1.158 89 Y HN -0.054 nan 8.280 nan 0.000 0.434 90 T N 0.462 114.859 114.554 -0.262 0.000 2.923 90 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 90 T C 0.712 175.387 174.700 -0.042 0.000 0.995 90 T CA -0.289 61.776 62.100 -0.059 0.000 0.985 90 T CB 0.830 69.700 68.868 0.004 0.000 1.114 90 T HN 0.395 nan 8.240 nan 0.000 0.548 91 F N 0.627 120.653 119.950 0.127 0.000 2.206 91 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 91 F C 2.138 178.054 175.800 0.195 0.000 1.090 91 F CA 1.131 59.238 58.000 0.180 0.000 1.323 91 F CB -0.327 38.704 39.000 0.052 0.000 1.028 91 F HN 0.536 nan 8.300 nan 0.000 0.492 92 D N -0.241 120.314 120.400 0.257 0.000 2.123 92 D HA -0.165 4.474 4.640 -0.000 0.000 0.200 92 D C 2.098 178.445 176.300 0.079 0.000 0.976 92 D CA 1.039 55.144 54.000 0.175 0.000 0.831 92 D CB -0.586 40.281 40.800 0.110 0.000 0.974 92 D HN 0.339 nan 8.370 nan 0.000 0.469 93 E N -0.035 120.148 120.200 -0.028 0.000 2.065 93 E HA -0.316 4.034 4.350 -0.000 0.000 0.201 93 E C 2.034 178.532 176.600 -0.171 0.000 1.016 93 E CA 1.444 57.762 56.400 -0.137 0.000 0.818 93 E CB -0.076 29.459 29.700 -0.275 0.000 0.749 93 E HN 0.365 nan 8.360 nan 0.000 0.453 94 H N -1.342 117.511 119.070 -0.361 0.000 2.326 94 H HA -0.088 4.467 4.556 -0.000 0.000 0.301 94 H C 1.516 176.680 175.328 -0.273 0.000 1.081 94 H CA 2.173 58.007 56.048 -0.357 0.000 1.334 94 H CB -0.159 29.346 29.762 -0.429 0.000 1.385 94 H HN 0.176 nan 8.280 nan 0.000 0.504 95 F N -0.700 119.321 119.950 0.119 0.000 2.754 95 F HA 0.222 4.749 4.527 -0.000 0.000 0.297 95 F C 2.290 178.104 175.800 0.025 0.000 1.122 95 F CA 0.797 58.843 58.000 0.077 0.000 1.400 95 F CB 0.116 39.248 39.000 0.218 0.000 1.117 95 F HN 0.462 nan 8.300 nan 0.000 0.587 96 G N 0.612 109.503 108.800 0.151 0.000 2.302 96 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 96 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 96 G C 0.480 175.447 174.900 0.111 0.000 0.995 96 G CA 0.932 46.090 45.100 0.097 0.000 0.622 96 G HN 0.515 nan 8.290 nan 0.000 0.538 97 K N -0.437 120.058 120.400 0.157 0.000 2.469 97 K HA 0.763 5.083 4.320 -0.000 0.000 0.268 97 K C -3.272 173.387 176.600 0.098 0.000 1.027 97 K CA -2.023 54.324 56.287 0.100 0.000 0.893 97 K CB 1.843 34.385 32.500 0.068 0.000 1.460 97 K HN 0.055 nan 8.250 nan 0.000 0.449 98 P HA 0.337 nan 4.420 nan 0.000 0.282 98 P C -0.664 176.609 177.300 -0.044 0.000 1.249 98 P CA -0.518 62.588 63.100 0.009 0.000 0.806 98 P CB 0.622 32.322 31.700 0.001 0.000 0.984 99 I N -2.183 118.324 120.570 -0.105 0.000 3.074 99 I HA 0.820 4.990 4.170 -0.000 0.000 0.310 99 I C -0.286 175.754 176.117 -0.129 0.000 1.153 99 I CA -1.773 59.436 61.300 -0.152 0.000 0.993 99 I CB 1.936 39.791 38.000 -0.241 0.000 1.237 99 I HN 0.313 nan 8.210 nan 0.000 0.443 100 A N 2.275 125.051 122.820 -0.073 0.000 2.455 100 A HA 0.257 4.577 4.320 -0.000 0.000 0.244 100 A C 1.040 178.607 177.584 -0.028 0.000 1.099 100 A CA 0.229 52.274 52.037 0.014 0.000 0.786 100 A CB 0.065 19.137 19.000 0.120 0.000 1.051 100 A HN 0.827 nan 8.150 nan 0.000 0.508 101 S N -1.240 114.471 115.700 0.017 0.000 2.562 101 S HA 0.100 4.570 4.470 -0.000 0.000 0.221 101 S C -0.611 173.729 174.600 -0.432 0.000 0.975 101 S CA 0.824 58.907 58.200 -0.195 0.000 0.918 101 S CB -0.342 62.825 63.200 -0.054 0.000 0.772 101 S HN 0.527 nan 8.310 nan 0.000 0.531 102 Y N 1.449 121.788 120.300 0.064 0.000 2.662 102 Y HA 0.356 4.906 4.550 -0.000 0.000 0.358 102 Y C -2.800 173.027 175.900 -0.121 0.000 1.041 102 Y CA -2.647 55.504 58.100 0.084 0.000 1.184 102 Y CB 0.805 39.434 38.460 0.283 0.000 1.114 102 Y HN 0.052 nan 8.280 nan 0.000 0.650 103 P HA 0.192 nan 4.420 nan 0.000 0.278 103 P C -2.608 174.301 177.300 -0.651 0.000 1.238 103 P CA -1.723 60.916 63.100 -0.767 0.000 0.794 103 P CB 0.730 32.087 31.700 -0.571 0.000 0.955 104 P HA 0.117 nan 4.420 nan 0.000 0.272 104 P C 1.155 178.382 177.300 -0.122 0.000 1.240 104 P CA -0.251 62.449 63.100 -0.667 0.000 0.791 104 P CB 0.636 31.872 31.700 -0.774 0.000 0.978 105 R N 1.314 121.899 120.500 0.143 0.000 2.096 105 R HA -0.234 4.105 4.340 -0.000 0.000 0.240 105 R C 1.941 178.439 176.300 0.330 0.000 1.139 105 R CA 2.123 58.429 56.100 0.343 0.000 0.952 105 R CB -0.507 29.925 30.300 0.221 0.000 0.854 105 R HN 0.537 nan 8.270 nan 0.000 0.436 106 E N -0.398 119.925 120.200 0.205 0.000 2.118 106 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 106 E C 1.888 178.694 176.600 0.342 0.000 0.992 106 E CA 1.385 57.966 56.400 0.301 0.000 0.804 106 E CB 0.163 29.988 29.700 0.208 0.000 0.741 106 E HN 0.217 nan 8.360 nan 0.000 0.458 107 V N 0.930 120.950 119.914 0.178 0.000 2.379 107 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 107 V C 2.349 178.655 176.094 0.353 0.000 1.044 107 V CA 1.273 63.700 62.300 0.212 0.000 1.036 107 V CB -0.326 31.427 31.823 -0.116 0.000 0.664 107 V HN 0.346 nan 8.190 nan 0.000 0.453 108 L N -1.582 119.790 121.223 0.249 0.000 2.093 108 L HA -0.189 4.150 4.340 -0.000 0.000 0.208 108 L C 2.334 179.337 176.870 0.222 0.000 1.085 108 L CA 1.713 56.690 54.840 0.228 0.000 0.755 108 L CB -0.475 41.605 42.059 0.036 0.000 0.904 108 L HN 0.519 nan 8.230 nan 0.000 0.435 109 W N 1.588 122.939 121.300 0.085 0.000 2.358 109 W HA -0.240 4.420 4.660 -0.000 0.000 0.303 109 W C 2.183 178.721 176.519 0.030 0.000 1.208 109 W CA 1.736 59.116 57.345 0.058 0.000 1.274 109 W CB -0.415 29.178 29.460 0.221 0.000 1.138 109 W HN 0.224 nan 8.180 nan 0.000 0.515 110 D N -1.626 118.864 120.400 0.151 0.000 2.116 110 D HA -0.323 4.317 4.640 -0.000 0.000 0.193 110 D C 2.117 178.262 176.300 -0.259 0.000 0.998 110 D CA 1.995 55.986 54.000 -0.015 0.000 0.836 110 D CB -0.696 40.279 40.800 0.292 0.000 0.951 110 D HN 0.209 nan 8.370 nan 0.000 0.449 111 Y N 1.278 121.361 120.300 -0.362 0.000 2.128 111 Y HA -0.161 4.388 4.550 -0.000 0.000 0.284 111 Y C 2.054 177.641 175.900 -0.522 0.000 1.154 111 Y CA 1.952 59.593 58.100 -0.764 0.000 1.149 111 Y CB -0.546 37.792 38.460 -0.205 0.000 0.976 111 Y HN 0.223 nan 8.280 nan 0.000 0.505 112 I N -1.023 119.292 120.570 -0.425 0.000 2.546 112 I HA -0.146 4.024 4.170 -0.000 0.000 0.255 112 I C 1.997 177.688 176.117 -0.710 0.000 1.163 112 I CA 1.453 62.427 61.300 -0.543 0.000 1.457 112 I CB -0.416 37.282 38.000 -0.502 0.000 1.092 112 I HN 0.118 nan 8.210 nan 0.000 0.434 113 K N 1.451 121.419 120.400 -0.720 0.000 2.097 113 K HA -0.014 4.306 4.320 -0.000 0.000 0.205 113 K C 2.174 178.387 176.600 -0.645 0.000 1.050 113 K CA 1.358 57.166 56.287 -0.798 0.000 0.938 113 K CB -0.457 31.594 32.500 -0.749 0.000 0.718 113 K HN 0.570 nan 8.250 nan 0.000 0.442 114 G N 1.178 109.633 108.800 -0.575 0.000 2.476 114 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.218 114 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.218 114 G C 1.462 175.858 174.900 -0.840 0.000 1.164 114 G CA 0.985 45.826 45.100 -0.431 0.000 0.768 114 G HN 0.251 nan 8.290 nan 0.000 0.560 115 R N 0.088 119.751 120.500 -1.395 0.000 2.073 115 R HA -0.083 4.257 4.340 -0.000 0.000 0.234 115 R C 2.796 178.576 176.300 -0.867 0.000 1.134 115 R CA 1.935 57.092 56.100 -1.572 0.000 0.952 115 R CB -0.325 28.959 30.300 -1.693 0.000 0.850 115 R HN 0.375 nan 8.270 nan 0.000 0.433 116 V N -1.506 117.957 119.914 -0.751 0.000 2.548 116 V HA -0.087 4.033 4.120 -0.000 0.000 0.249 116 V C 1.744 177.680 176.094 -0.264 0.000 1.055 116 V CA 1.571 63.557 62.300 -0.523 0.000 1.065 116 V CB -0.602 30.752 31.823 -0.781 0.000 0.681 116 V HN 0.277 nan 8.190 nan 0.000 0.462 117 E N 1.059 121.108 120.200 -0.252 0.000 2.051 117 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 117 E C 2.268 178.824 176.600 -0.073 0.000 0.991 117 E CA 1.645 58.029 56.400 -0.026 0.000 0.799 117 E CB -0.239 29.444 29.700 -0.028 0.000 0.748 117 E HN 0.688 nan 8.360 nan 0.000 0.449 118 K N 0.696 120.989 120.400 -0.179 0.000 2.147 118 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 118 K C 1.925 178.458 176.600 -0.112 0.000 1.049 118 K CA 1.221 57.424 56.287 -0.140 0.000 0.936 118 K CB -0.061 32.328 32.500 -0.186 0.000 0.722 118 K HN 0.091 nan 8.250 nan 0.000 0.446 119 A N 0.472 123.206 122.820 -0.142 0.000 2.119 119 A HA 0.128 4.447 4.320 -0.000 0.000 0.216 119 A C 1.457 179.035 177.584 -0.010 0.000 1.152 119 A CA 0.958 52.946 52.037 -0.083 0.000 0.708 119 A CB -0.615 18.319 19.000 -0.111 0.000 0.805 119 A HN 0.583 nan 8.150 nan 0.000 0.460 120 G N -0.836 107.970 108.800 0.008 0.000 2.198 120 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 120 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 120 G C 0.830 175.774 174.900 0.073 0.000 1.025 120 G CA 0.986 46.106 45.100 0.033 0.000 0.769 120 G HN 1.525 nan 8.290 nan 0.000 0.507 121 V N -2.622 117.393 119.914 0.169 0.000 3.649 121 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 121 V C 2.281 178.540 176.094 0.275 0.000 1.281 121 V CA 1.546 64.022 62.300 0.293 0.000 1.143 121 V CB -0.204 31.793 31.823 0.290 0.000 0.892 121 V HN 0.415 nan 8.190 nan 0.000 0.441 122 R N 2.325 122.961 120.500 0.227 0.000 2.127 122 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 122 R C 2.305 178.565 176.300 -0.067 0.000 1.134 122 R CA 2.047 58.181 56.100 0.057 0.000 0.975 122 R CB -0.192 30.016 30.300 -0.152 0.000 0.865 122 R HN 0.813 nan 8.270 nan 0.000 0.447 123 K N -1.158 119.129 120.400 -0.188 0.000 2.442 123 K HA -0.160 4.160 4.320 -0.000 0.000 0.198 123 K C 0.732 177.100 176.600 -0.387 0.000 1.044 123 K CA 1.314 57.411 56.287 -0.316 0.000 0.948 123 K CB -0.090 32.152 32.500 -0.430 0.000 0.762 123 K HN 0.271 nan 8.250 nan 0.000 0.472 124 Y N 1.374 121.619 120.300 -0.092 0.000 2.500 124 Y HA 0.287 4.836 4.550 -0.000 0.000 0.270 124 Y C 0.758 176.520 175.900 -0.229 0.000 1.134 124 Y CA -0.459 57.552 58.100 -0.148 0.000 1.293 124 Y CB 0.200 38.571 38.460 -0.148 0.000 1.063 124 Y HN -0.078 nan 8.280 nan 0.000 0.534 125 I N 1.579 122.067 120.570 -0.138 0.000 2.365 125 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 125 I C -0.010 175.867 176.117 -0.399 0.000 1.004 125 I CA -0.456 60.618 61.300 -0.376 0.000 1.311 125 I CB 0.990 38.614 38.000 -0.627 0.000 1.401 125 I HN -0.113 nan 8.210 nan 0.000 0.491 126 R N 6.163 126.433 120.500 -0.384 0.000 2.204 126 R HA 0.406 4.746 4.340 -0.000 0.000 0.341 126 R C -0.972 175.206 176.300 -0.205 0.000 1.035 126 R CA -0.483 55.509 56.100 -0.180 0.000 0.887 126 R CB 0.546 30.837 30.300 -0.015 0.000 1.114 126 R HN 0.353 nan 8.270 nan 0.000 0.473 127 F N 1.318 121.276 119.950 0.014 0.000 2.378 127 F HA 0.085 4.612 4.527 -0.000 0.000 0.319 127 F C 1.705 177.546 175.800 0.068 0.000 1.155 127 F CA -0.108 57.907 58.000 0.025 0.000 1.157 127 F CB 0.426 39.411 39.000 -0.025 0.000 1.252 127 F HN 0.631 nan 8.300 nan 0.000 0.550 128 N N 0.014 118.887 118.700 0.287 0.000 2.747 128 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 128 N C -1.144 174.494 175.510 0.214 0.000 1.107 128 N CA 0.486 53.676 53.050 0.234 0.000 0.707 128 N CB -0.584 38.028 38.487 0.209 0.000 1.054 128 N HN 0.591 nan 8.380 nan 0.000 0.555 129 T N 0.378 115.029 114.554 0.161 0.000 2.847 129 T HA 0.596 4.945 4.350 -0.000 0.000 0.291 129 T C -0.259 174.451 174.700 0.017 0.000 0.998 129 T CA -0.201 61.944 62.100 0.076 0.000 0.967 129 T CB 1.702 70.664 68.868 0.157 0.000 0.954 129 T HN 0.349 nan 8.240 nan 0.000 0.441 130 A N 3.107 125.893 122.820 -0.057 0.000 2.301 130 A HA 0.728 5.048 4.320 -0.000 0.000 0.312 130 A C 0.097 177.545 177.584 -0.226 0.000 1.182 130 A CA -0.604 51.397 52.037 -0.061 0.000 0.826 130 A CB 0.569 19.623 19.000 0.089 0.000 1.134 130 A HN 0.692 nan 8.150 nan 0.000 0.501 131 V N 4.417 124.152 119.914 -0.299 0.000 2.488 131 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 131 V C 1.131 177.091 176.094 -0.224 0.000 1.046 131 V CA -0.173 61.862 62.300 -0.441 0.000 0.986 131 V CB 0.697 32.098 31.823 -0.704 0.000 0.989 131 V HN 1.016 nan 8.190 nan 0.000 0.475 132 R N 1.728 122.145 120.500 -0.137 0.000 2.103 132 R HA 0.206 4.546 4.340 -0.000 0.000 0.212 132 R C 0.169 176.572 176.300 0.171 0.000 1.107 132 R CA 0.505 56.616 56.100 0.018 0.000 1.025 132 R CB 0.207 30.492 30.300 -0.025 0.000 0.929 132 R HN 0.747 nan 8.270 nan 0.000 0.456 133 H N -0.682 118.396 119.070 0.013 0.000 2.974 133 H HA 0.434 4.990 4.556 -0.000 0.000 0.366 133 H C -1.658 173.722 175.328 0.087 0.000 1.155 133 H CA -0.841 55.257 56.048 0.084 0.000 1.186 133 H CB 1.604 31.392 29.762 0.043 0.000 1.799 133 H HN -0.262 nan 8.280 nan 0.000 0.541 134 V N 4.738 124.760 119.914 0.179 0.000 2.531 134 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 134 V C -0.291 175.759 176.094 -0.073 0.000 1.034 134 V CA -0.681 61.659 62.300 0.067 0.000 0.865 134 V CB 1.786 33.745 31.823 0.227 0.000 0.995 134 V HN 0.729 nan 8.190 nan 0.000 0.424 135 E N 2.779 122.959 120.200 -0.034 0.000 2.317 135 E HA 0.480 4.830 4.350 -0.000 0.000 0.270 135 E C -1.774 174.938 176.600 0.186 0.000 0.885 135 E CA -0.726 55.667 56.400 -0.011 0.000 0.760 135 E CB 3.236 32.829 29.700 -0.178 0.000 1.227 135 E HN 0.505 nan 8.360 nan 0.000 0.434 136 F N 2.786 122.717 119.950 -0.033 0.000 2.420 136 F HA 0.330 4.856 4.527 -0.000 0.000 0.342 136 F C -0.441 175.250 175.800 -0.180 0.000 1.113 136 F CA -0.807 57.054 58.000 -0.231 0.000 1.059 136 F CB 0.852 39.665 39.000 -0.312 0.000 1.128 136 F HN 0.240 nan 8.300 nan 0.000 0.475 137 N N 6.459 124.626 118.700 -0.890 0.000 2.444 137 N HA 0.097 4.837 4.740 -0.000 0.000 0.262 137 N C 0.549 175.539 175.510 -0.867 0.000 0.974 137 N CA -0.395 52.272 53.050 -0.639 0.000 0.933 137 N CB 1.554 39.798 38.487 -0.405 0.000 1.137 137 N HN 0.639 nan 8.380 nan 0.000 0.498 138 E N 1.337 121.257 120.200 -0.467 0.000 2.118 138 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 138 E C 0.316 176.779 176.600 -0.227 0.000 0.992 138 E CA 1.342 57.584 56.400 -0.263 0.000 0.804 138 E CB 0.196 29.857 29.700 -0.066 0.000 0.741 138 E HN 0.512 nan 8.360 nan 0.000 0.458 139 D N 0.394 120.667 120.400 -0.211 0.000 2.097 139 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 139 D C 2.025 178.227 176.300 -0.164 0.000 0.984 139 D CA 1.815 55.726 54.000 -0.148 0.000 0.826 139 D CB -0.263 40.467 40.800 -0.117 0.000 0.973 139 D HN 0.191 nan 8.370 nan 0.000 0.460 140 S N -0.545 115.020 115.700 -0.226 0.000 2.548 140 S HA -0.014 4.456 4.470 -0.000 0.000 0.215 140 S C 0.583 175.041 174.600 -0.236 0.000 0.976 140 S CA -0.153 57.929 58.200 -0.197 0.000 0.908 140 S CB 0.196 63.288 63.200 -0.180 0.000 0.781 140 S HN 0.043 nan 8.310 nan 0.000 0.519 141 Q N 1.615 121.195 119.800 -0.367 0.000 2.451 141 Q HA -0.141 4.199 4.340 -0.000 0.000 0.305 141 Q C -0.224 175.562 176.000 -0.357 0.000 1.345 141 Q CA 1.448 57.027 55.803 -0.372 0.000 0.854 141 Q CB -2.768 25.934 28.738 -0.060 0.000 1.162 141 Q HN 0.947 nan 8.270 nan 0.000 0.440 142 T N -3.489 110.718 114.554 -0.578 0.000 2.901 142 T HA 0.794 5.144 4.350 -0.000 0.000 0.293 142 T C -0.238 174.254 174.700 -0.348 0.000 1.084 142 T CA -0.837 61.090 62.100 -0.287 0.000 1.008 142 T CB 1.354 70.142 68.868 -0.133 0.000 1.170 142 T HN 0.089 nan 8.240 nan 0.000 0.509 143 F N 0.833 120.871 119.950 0.147 0.000 2.404 143 F HA 0.514 5.041 4.527 -0.000 0.000 0.339 143 F C 0.981 176.868 175.800 0.145 0.000 1.105 143 F CA -0.641 57.482 58.000 0.204 0.000 1.087 143 F CB 1.712 40.895 39.000 0.304 0.000 1.143 143 F HN 0.507 nan 8.300 nan 0.000 0.491 144 T N 3.468 118.163 114.554 0.236 0.000 2.733 144 T HA 0.437 4.786 4.350 -0.000 0.000 0.294 144 T C -0.358 174.441 174.700 0.165 0.000 0.956 144 T CA -0.509 61.690 62.100 0.164 0.000 0.987 144 T CB 0.808 69.696 68.868 0.034 0.000 0.920 144 T HN 0.224 nan 8.240 nan 0.000 0.470 145 V N 4.576 124.622 119.914 0.219 0.000 2.370 145 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 145 V C 0.440 176.494 176.094 -0.067 0.000 1.029 145 V CA -0.614 61.725 62.300 0.065 0.000 0.870 145 V CB 1.490 33.346 31.823 0.055 0.000 0.984 145 V HN 0.910 nan 8.190 nan 0.000 0.451 146 T N 5.126 119.596 114.554 -0.140 0.000 2.779 146 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 146 T C -0.280 174.205 174.700 -0.358 0.000 0.987 146 T CA -0.399 61.584 62.100 -0.195 0.000 0.966 146 T CB 1.505 70.343 68.868 -0.050 0.000 0.933 146 T HN 0.713 nan 8.240 nan 0.000 0.442 147 V N 1.591 121.164 119.914 -0.570 0.000 3.102 147 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 147 V C -1.035 174.737 176.094 -0.536 0.000 1.135 147 V CA -1.228 60.683 62.300 -0.647 0.000 1.022 147 V CB 2.153 33.373 31.823 -1.005 0.000 1.056 147 V HN 0.817 nan 8.190 nan 0.000 0.436 148 Q N 1.465 121.018 119.800 -0.413 0.000 2.348 148 Q HA 0.368 4.708 4.340 -0.000 0.000 0.265 148 Q C -1.317 174.431 176.000 -0.420 0.000 0.998 148 Q CA -0.492 55.075 55.803 -0.393 0.000 0.831 148 Q CB 1.556 30.055 28.738 -0.398 0.000 1.251 148 Q HN 0.952 nan 8.270 nan 0.000 0.456 149 D N 2.376 122.648 120.400 -0.213 0.000 2.365 149 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 149 D C 0.464 176.693 176.300 -0.118 0.000 1.190 149 D CA 0.069 54.034 54.000 -0.059 0.000 0.867 149 D CB 0.631 41.537 40.800 0.177 0.000 1.050 149 D HN 0.634 nan 8.370 nan 0.000 0.491 150 H N 2.288 121.400 119.070 0.070 0.000 2.524 150 H HA -0.032 4.524 4.556 -0.000 0.000 0.282 150 H C 1.371 176.736 175.328 0.061 0.000 1.016 150 H CA 0.849 56.932 56.048 0.057 0.000 1.270 150 H CB 0.235 30.026 29.762 0.047 0.000 1.394 150 H HN 0.404 nan 8.280 nan 0.000 0.568 151 T N 0.127 114.774 114.554 0.156 0.000 2.777 151 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 151 T C 2.054 176.806 174.700 0.088 0.000 1.040 151 T CA 2.049 64.217 62.100 0.113 0.000 1.141 151 T CB -0.216 68.712 68.868 0.100 0.000 0.868 151 T HN 0.567 nan 8.240 nan 0.000 0.444 152 T N -1.186 113.416 114.554 0.080 0.000 3.069 152 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 152 T C 0.442 175.179 174.700 0.061 0.000 1.053 152 T CA 0.309 62.447 62.100 0.063 0.000 0.964 152 T CB -0.221 68.680 68.868 0.056 0.000 1.005 152 T HN 0.205 nan 8.240 nan 0.000 0.532 153 D N 1.020 121.461 120.400 0.067 0.000 2.697 153 D HA -0.137 4.503 4.640 -0.000 0.000 0.235 153 D C -0.767 175.554 176.300 0.035 0.000 1.167 153 D CA 0.870 54.904 54.000 0.056 0.000 0.656 153 D CB -1.429 39.416 40.800 0.076 0.000 1.025 153 D HN 0.499 nan 8.370 nan 0.000 0.419 154 T N 0.714 115.288 114.554 0.032 0.000 2.893 154 T HA 0.654 5.003 4.350 -0.000 0.000 0.291 154 T C 0.316 175.048 174.700 0.054 0.000 1.028 154 T CA -0.617 61.523 62.100 0.067 0.000 0.995 154 T CB 1.326 70.262 68.868 0.114 0.000 1.051 154 T HN 0.109 nan 8.240 nan 0.000 0.470 155 I N 4.016 124.614 120.570 0.048 0.000 2.362 155 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 155 I C -0.907 175.251 176.117 0.068 0.000 0.994 155 I CA -0.934 60.354 61.300 -0.020 0.000 1.158 155 I CB 0.983 38.957 38.000 -0.043 0.000 1.315 155 I HN 0.703 nan 8.210 nan 0.000 0.451 156 Y N 3.833 124.110 120.300 -0.038 0.000 2.644 156 Y HA 0.821 5.371 4.550 -0.000 0.000 0.338 156 Y C -0.580 175.310 175.900 -0.018 0.000 1.119 156 Y CA -1.156 56.934 58.100 -0.017 0.000 1.060 156 Y CB 1.297 39.757 38.460 -0.001 0.000 1.294 156 Y HN 0.490 nan 8.280 nan 0.000 0.472 157 S N 1.037 116.836 115.700 0.164 0.000 2.632 157 S HA 1.006 5.476 4.470 -0.000 0.000 0.289 157 S C -1.022 173.702 174.600 0.206 0.000 1.115 157 S CA -0.300 57.954 58.200 0.091 0.000 0.889 157 S CB 1.818 65.041 63.200 0.039 0.000 1.116 157 S HN 1.672 nan 8.310 nan 0.000 0.486 158 A N 0.346 123.282 122.820 0.193 0.000 2.587 158 A HA 0.934 5.254 4.320 -0.000 0.000 0.293 158 A C -0.534 177.060 177.584 0.017 0.000 1.087 158 A CA -0.611 51.488 52.037 0.103 0.000 0.692 158 A CB 1.081 20.183 19.000 0.169 0.000 1.291 158 A HN 1.800 nan 8.150 nan 0.000 0.407 159 A N 0.267 122.952 122.820 -0.225 0.000 2.306 159 A HA 0.866 5.186 4.320 -0.000 0.000 0.314 159 A C -1.082 176.223 177.584 -0.464 0.000 1.164 159 A CA -0.190 51.750 52.037 -0.162 0.000 0.822 159 A CB 0.097 19.021 19.000 -0.126 0.000 1.130 159 A HN 0.868 nan 8.150 nan 0.000 0.496 160 F N 0.025 120.059 119.950 0.140 0.000 2.601 160 F HA 0.318 4.845 4.527 -0.000 0.000 0.309 160 F C 0.597 176.525 175.800 0.214 0.000 1.089 160 F CA -0.651 57.442 58.000 0.156 0.000 0.940 160 F CB 2.338 41.431 39.000 0.155 0.000 1.273 160 F HN 0.660 nan 8.300 nan 0.000 0.450 161 D N 0.792 121.386 120.400 0.323 0.000 2.249 161 D HA -0.043 4.596 4.640 -0.000 0.000 0.205 161 D C -0.513 175.775 176.300 -0.019 0.000 0.962 161 D CA 1.621 55.673 54.000 0.087 0.000 0.860 161 D CB 0.342 41.118 40.800 -0.040 0.000 0.955 161 D HN 0.288 nan 8.370 nan 0.000 0.505 162 Y N -0.827 119.718 120.300 0.408 0.000 2.571 162 Y HA 0.396 4.946 4.550 -0.000 0.000 0.341 162 Y C -0.419 175.424 175.900 -0.096 0.000 1.076 162 Y CA -1.004 57.255 58.100 0.265 0.000 1.029 162 Y CB 2.161 40.763 38.460 0.236 0.000 1.308 162 Y HN -0.421 nan 8.280 nan 0.000 0.461 163 V N 2.631 122.387 119.914 -0.264 0.000 2.709 163 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 163 V C -1.164 174.564 176.094 -0.611 0.000 1.062 163 V CA -0.923 61.022 62.300 -0.592 0.000 0.901 163 V CB 2.081 33.328 31.823 -0.959 0.000 1.003 163 V HN 0.508 nan 8.190 nan 0.000 0.425 164 V N 3.050 122.659 119.914 -0.509 0.000 2.407 164 V HA 0.353 4.473 4.120 -0.000 0.000 0.291 164 V C -0.172 175.660 176.094 -0.435 0.000 1.018 164 V CA -0.531 61.517 62.300 -0.421 0.000 0.842 164 V CB 1.613 33.287 31.823 -0.249 0.000 0.996 164 V HN 1.027 nan 8.190 nan 0.000 0.426 165 C N 5.862 124.854 119.300 -0.513 0.000 2.285 165 C HA 0.580 5.040 4.460 -0.000 0.000 0.335 165 C C 0.842 175.818 174.990 -0.024 0.000 1.267 165 C CA -0.115 58.740 59.018 -0.272 0.000 1.762 165 C CB -0.804 26.736 27.740 -0.334 0.000 2.365 165 C HN 1.005 nan 8.230 nan 0.000 0.527 166 C N 4.706 124.023 119.300 0.029 0.000 2.887 166 C HA 0.215 4.675 4.460 -0.000 0.000 0.240 166 C C 1.710 176.757 174.990 0.095 0.000 1.872 166 C CA -0.090 58.958 59.018 0.050 0.000 1.626 166 C CB -1.623 26.104 27.740 -0.021 0.000 3.115 166 C HN 0.997 nan 8.230 nan 0.000 0.488 167 T N -2.024 112.667 114.554 0.227 0.000 3.086 167 T HA 0.459 4.809 4.350 -0.000 0.000 0.250 167 T C 1.027 175.878 174.700 0.252 0.000 1.074 167 T CA 0.768 63.010 62.100 0.238 0.000 0.988 167 T CB 0.270 69.371 68.868 0.389 0.000 0.988 167 T HN 1.137 nan 8.240 nan 0.000 0.530 168 G N 2.175 111.103 108.800 0.213 0.000 2.781 168 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.683 168 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.683 168 G C -0.220 174.663 174.900 -0.028 0.000 1.390 168 G CA -0.094 45.061 45.100 0.092 0.000 0.850 168 G HN 1.125 nan 8.290 nan 0.000 0.557 169 H N -2.854 115.953 119.070 -0.440 0.000 2.985 169 H HA 0.570 5.126 4.556 -0.000 0.000 0.246 169 H C 0.143 175.026 175.328 -0.742 0.000 1.181 169 H CA -0.386 55.229 56.048 -0.721 0.000 0.972 169 H CB 0.063 29.078 29.762 -1.245 0.000 2.016 169 H HN 0.411 nan 8.280 nan 0.000 0.672 170 F N 0.312 119.949 119.950 -0.521 0.000 2.850 170 F HA 0.466 4.992 4.527 -0.000 0.000 0.329 170 F C 1.085 176.238 175.800 -1.079 0.000 1.182 170 F CA -0.347 57.107 58.000 -0.910 0.000 1.270 170 F CB 1.200 39.697 39.000 -0.839 0.000 0.979 170 F HN 0.218 nan 8.300 nan 0.000 0.506 171 S N -1.248 114.215 115.700 -0.396 0.000 2.564 171 S HA 0.078 4.548 4.470 -0.000 0.000 0.231 171 S C 0.864 175.341 174.600 -0.205 0.000 1.067 171 S CA 0.337 58.342 58.200 -0.324 0.000 0.908 171 S CB 0.391 63.295 63.200 -0.493 0.000 0.809 171 S HN 0.124 nan 8.310 nan 0.000 0.491 172 T N 4.972 119.503 114.554 -0.037 0.000 2.727 172 T HA 0.394 4.744 4.350 -0.000 0.000 0.298 172 T C -2.824 171.853 174.700 -0.037 0.000 0.942 172 T CA -1.317 60.721 62.100 -0.103 0.000 0.997 172 T CB 1.269 70.071 68.868 -0.109 0.000 0.917 172 T HN 0.071 nan 8.240 nan 0.000 0.487 173 P HA 0.115 nan 4.420 nan 0.000 0.271 173 P C -0.992 176.122 177.300 -0.310 0.000 1.216 173 P CA -0.553 62.172 63.100 -0.625 0.000 0.776 173 P CB 0.294 31.293 31.700 -1.169 0.000 0.881 174 Y N 3.981 124.105 120.300 -0.293 0.000 2.404 174 Y HA 0.368 4.918 4.550 -0.000 0.000 0.344 174 Y C -0.685 175.203 175.900 -0.020 0.000 0.995 174 Y CA -0.455 57.588 58.100 -0.096 0.000 1.201 174 Y CB 0.384 38.847 38.460 0.005 0.000 1.151 174 Y HN 0.047 nan 8.280 nan 0.000 0.517 175 V N 9.207 128.829 119.914 -0.488 0.000 2.327 175 V HA 0.326 4.446 4.120 -0.000 0.000 0.272 175 V C -2.063 173.794 176.094 -0.394 0.000 1.019 175 V CA -1.539 60.601 62.300 -0.267 0.000 0.814 175 V CB 0.446 32.199 31.823 -0.117 0.000 1.040 175 V HN 0.726 nan 8.190 nan 0.000 0.440 176 P HA 0.334 nan 4.420 nan 0.000 0.274 176 P C -0.556 176.611 177.300 -0.221 0.000 1.246 176 P CA -0.286 62.562 63.100 -0.420 0.000 0.795 176 P CB 1.576 33.039 31.700 -0.395 0.000 1.006 177 E N 0.488 120.480 120.200 -0.346 0.000 2.175 177 E HA 0.424 4.774 4.350 -0.000 0.000 0.278 177 E C -1.282 174.865 176.600 -0.754 0.000 0.969 177 E CA -0.549 55.653 56.400 -0.331 0.000 0.796 177 E CB 0.508 30.081 29.700 -0.211 0.000 1.104 177 E HN 0.236 nan 8.360 nan 0.000 0.395 178 F N 1.828 121.153 119.950 -1.041 0.000 2.522 178 F HA 0.231 4.758 4.527 -0.000 0.000 0.324 178 F C 0.640 175.913 175.800 -0.878 0.000 1.077 178 F CA -0.837 56.545 58.000 -1.030 0.000 0.944 178 F CB 1.538 39.774 39.000 -1.274 0.000 1.175 178 F HN 0.401 nan 8.300 nan 0.000 0.468 179 E N 1.135 121.171 120.200 -0.275 0.000 2.529 179 E HA 0.216 4.566 4.350 -0.000 0.000 0.259 179 E C 0.965 177.508 176.600 -0.094 0.000 0.966 179 E CA 1.229 57.533 56.400 -0.161 0.000 0.937 179 E CB 0.355 29.990 29.700 -0.108 0.000 0.923 179 E HN 0.938 nan 8.360 nan 0.000 0.468 180 G N 4.504 113.299 108.800 -0.007 0.000 2.176 180 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 180 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 180 G C 0.575 175.648 174.900 0.289 0.000 0.979 180 G CA 0.182 45.348 45.100 0.110 0.000 0.641 180 G HN 0.569 nan 8.290 nan 0.000 0.530 181 F N 2.215 122.208 119.950 0.072 0.000 2.202 181 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 181 F C 2.705 178.575 175.800 0.116 0.000 1.082 181 F CA 1.654 59.706 58.000 0.086 0.000 1.313 181 F CB -0.333 38.703 39.000 0.061 0.000 1.024 181 F HN 0.562 nan 8.300 nan 0.000 0.495 182 E N 0.852 121.215 120.200 0.272 0.000 2.268 182 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 182 E C 1.423 178.111 176.600 0.146 0.000 0.995 182 E CA 1.159 57.660 56.400 0.169 0.000 0.836 182 E CB -0.543 29.223 29.700 0.111 0.000 0.763 182 E HN 0.371 nan 8.360 nan 0.000 0.491 183 K N -0.281 120.224 120.400 0.175 0.000 2.348 183 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 183 K C 0.509 177.199 176.600 0.151 0.000 1.052 183 K CA -0.353 56.014 56.287 0.132 0.000 1.004 183 K CB 0.086 32.654 32.500 0.113 0.000 0.873 183 K HN 0.005 nan 8.250 nan 0.000 0.523 184 F N 1.207 121.201 119.950 0.073 0.000 2.572 184 F HA 0.098 4.625 4.527 -0.000 0.000 0.370 184 F C 1.192 177.001 175.800 0.014 0.000 1.103 184 F CA 0.168 58.196 58.000 0.047 0.000 1.286 184 F CB 0.984 40.013 39.000 0.049 0.000 1.105 184 F HN 0.045 nan 8.300 nan 0.000 0.583 185 G N 3.875 112.121 108.800 -0.923 0.000 3.159 185 G HA2 0.319 4.279 3.960 -0.000 0.000 0.232 185 G HA3 0.319 4.279 3.960 -0.000 0.000 0.232 185 G C 0.417 174.950 174.900 -0.612 0.000 1.116 185 G CA 0.258 45.031 45.100 -0.544 0.000 0.767 185 G HN 1.024 nan 8.290 nan 0.000 0.547 186 G N -0.308 107.751 108.800 -1.235 0.000 2.502 186 G HA2 0.470 4.430 3.960 -0.000 0.000 0.305 186 G HA3 0.470 4.430 3.960 -0.000 0.000 0.305 186 G C -0.244 174.759 174.900 0.172 0.000 1.190 186 G CA -0.932 43.942 45.100 -0.376 0.000 0.933 186 G HN 0.288 nan 8.290 nan 0.000 0.503 187 R N -0.119 120.501 120.500 0.200 0.000 2.538 187 R HA 0.142 4.482 4.340 -0.000 0.000 0.282 187 R C -0.263 176.156 176.300 0.198 0.000 1.009 187 R CA 0.224 56.443 56.100 0.198 0.000 1.063 187 R CB 0.007 30.421 30.300 0.190 0.000 0.945 187 R HN 0.353 nan 8.270 nan 0.000 0.414 188 I N 6.954 127.563 120.570 0.064 0.000 2.441 188 I HA 0.393 4.562 4.170 -0.000 0.000 0.295 188 I C -0.419 175.670 176.117 -0.046 0.000 0.994 188 I CA -1.058 60.166 61.300 -0.126 0.000 1.144 188 I CB 1.521 39.298 38.000 -0.371 0.000 1.314 188 I HN 0.582 nan 8.210 nan 0.000 0.445 189 L N 2.609 123.807 121.223 -0.042 0.000 2.622 189 L HA 0.596 4.935 4.340 -0.000 0.000 0.258 189 L C -1.019 175.887 176.870 0.060 0.000 0.996 189 L CA -0.864 54.008 54.840 0.054 0.000 0.858 189 L CB 2.189 44.325 42.059 0.128 0.000 1.449 189 L HN 0.519 nan 8.230 nan 0.000 0.411 190 H N 1.047 120.134 119.070 0.028 0.000 2.488 190 H HA 0.487 5.042 4.556 -0.000 0.000 0.347 190 H C 0.837 176.212 175.328 0.078 0.000 1.174 190 H CA 0.334 56.397 56.048 0.024 0.000 1.307 190 H CB 2.431 32.209 29.762 0.026 0.000 1.517 190 H HN 0.982 nan 8.280 nan 0.000 0.554 191 A N 3.020 125.689 122.820 -0.252 0.000 1.971 191 A HA -0.315 4.005 4.320 -0.000 0.000 0.222 191 A C 2.043 179.844 177.584 0.361 0.000 1.182 191 A CA 2.281 54.307 52.037 -0.019 0.000 0.649 191 A CB -1.166 17.746 19.000 -0.147 0.000 0.818 191 A HN 0.945 nan 8.150 nan 0.000 0.458 192 H N -0.089 119.313 119.070 0.552 0.000 2.489 192 H HA -0.092 4.464 4.556 -0.000 0.000 0.295 192 H C 0.634 176.135 175.328 0.288 0.000 1.082 192 H CA 1.801 58.123 56.048 0.455 0.000 1.295 192 H CB 0.015 30.016 29.762 0.398 0.000 1.380 192 H HN 0.470 nan 8.280 nan 0.000 0.548 193 D N -0.664 119.885 120.400 0.248 0.000 2.363 193 D HA -0.031 4.609 4.640 -0.000 0.000 0.214 193 D C -0.315 176.097 176.300 0.186 0.000 1.093 193 D CA -0.153 53.920 54.000 0.121 0.000 0.837 193 D CB -0.219 40.682 40.800 0.168 0.000 0.948 193 D HN 0.243 nan 8.370 nan 0.000 0.507 194 F N 2.360 122.363 119.950 0.089 0.000 2.504 194 F HA 0.127 4.654 4.527 -0.000 0.000 0.369 194 F C 1.167 177.060 175.800 0.155 0.000 1.082 194 F CA 0.067 58.128 58.000 0.103 0.000 1.216 194 F CB 0.697 39.694 39.000 -0.005 0.000 1.108 194 F HN -0.326 nan 8.300 nan 0.000 0.554 195 R N 2.259 122.495 120.500 -0.439 0.000 2.580 195 R HA 0.144 4.484 4.340 -0.000 0.000 0.169 195 R C -0.609 175.405 176.300 -0.478 0.000 1.399 195 R CA 0.076 56.003 56.100 -0.288 0.000 1.206 195 R CB -0.542 29.717 30.300 -0.069 0.000 1.215 195 R HN 0.514 nan 8.270 nan 0.000 0.486 196 D N 0.691 120.841 120.400 -0.417 0.000 2.303 196 D HA 0.350 4.990 4.640 -0.000 0.000 0.236 196 D C 0.392 176.559 176.300 -0.221 0.000 1.068 196 D CA -0.144 53.652 54.000 -0.340 0.000 0.830 196 D CB 2.053 42.748 40.800 -0.174 0.000 1.109 196 D HN 0.213 nan 8.370 nan 0.000 0.496 197 A N 4.381 127.180 122.820 -0.035 0.000 2.125 197 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 197 A C 2.226 179.977 177.584 0.278 0.000 1.156 197 A CA 0.701 52.937 52.037 0.333 0.000 0.671 197 A CB -0.332 18.910 19.000 0.404 0.000 0.794 197 A HN 0.739 nan 8.150 nan 0.000 0.459 198 L N -0.683 120.626 121.223 0.143 0.000 2.131 198 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 198 L C 2.542 179.398 176.870 -0.023 0.000 1.092 198 L CA 1.642 56.546 54.840 0.106 0.000 0.759 198 L CB -0.436 41.680 42.059 0.095 0.000 0.903 198 L HN 0.589 nan 8.230 nan 0.000 0.435 199 E N 0.432 120.516 120.200 -0.194 0.000 2.267 199 E HA -0.224 4.125 4.350 -0.000 0.000 0.197 199 E C 0.972 177.194 176.600 -0.631 0.000 0.998 199 E CA 1.181 57.285 56.400 -0.493 0.000 0.830 199 E CB 0.096 29.324 29.700 -0.786 0.000 0.751 199 E HN 0.504 nan 8.360 nan 0.000 0.491 200 F N 0.621 120.621 119.950 0.083 0.000 2.708 200 F HA 0.280 4.806 4.527 -0.000 0.000 0.300 200 F C 0.525 176.363 175.800 0.064 0.000 1.118 200 F CA -0.394 57.651 58.000 0.075 0.000 1.307 200 F CB 0.277 39.333 39.000 0.093 0.000 0.986 200 F HN -0.279 nan 8.300 nan 0.000 0.522 201 K N 1.730 122.218 120.400 0.146 0.000 2.447 201 K HA -0.036 4.284 4.320 -0.000 0.000 0.281 201 K C 0.059 176.708 176.600 0.082 0.000 1.031 201 K CA 0.577 56.931 56.287 0.111 0.000 1.019 201 K CB 0.152 32.694 32.500 0.071 0.000 0.918 201 K HN 0.236 nan 8.250 nan 0.000 0.476 202 D N 2.013 122.459 120.400 0.077 0.000 2.981 202 D HA -0.153 4.487 4.640 -0.000 0.000 0.223 202 D C -0.966 175.372 176.300 0.063 0.000 1.151 202 D CA 1.208 55.241 54.000 0.056 0.000 0.827 202 D CB -0.606 40.215 40.800 0.036 0.000 1.101 202 D HN 0.577 nan 8.370 nan 0.000 0.426 203 K N -0.561 119.894 120.400 0.091 0.000 2.395 203 K HA 0.578 4.898 4.320 -0.000 0.000 0.247 203 K C -0.238 176.402 176.600 0.068 0.000 0.973 203 K CA -0.649 55.695 56.287 0.096 0.000 0.828 203 K CB 1.673 34.268 32.500 0.159 0.000 1.272 203 K HN -0.213 nan 8.250 nan 0.000 0.439 204 T N 1.194 115.775 114.554 0.045 0.000 2.767 204 T HA 0.366 4.716 4.350 -0.000 0.000 0.288 204 T C -0.579 174.102 174.700 -0.032 0.000 0.963 204 T CA -0.642 61.453 62.100 -0.007 0.000 1.019 204 T CB 0.844 69.713 68.868 0.001 0.000 0.923 204 T HN 0.146 nan 8.240 nan 0.000 0.468 205 V N 4.402 124.236 119.914 -0.134 0.000 2.588 205 V HA 0.493 4.613 4.120 -0.000 0.000 0.304 205 V C -0.511 175.411 176.094 -0.285 0.000 1.042 205 V CA -0.970 61.193 62.300 -0.227 0.000 0.877 205 V CB 1.839 33.447 31.823 -0.358 0.000 0.996 205 V HN 0.722 nan 8.190 nan 0.000 0.425 206 L N 6.420 127.491 121.223 -0.255 0.000 2.309 206 L HA 0.708 5.048 4.340 -0.000 0.000 0.282 206 L C -0.934 175.744 176.870 -0.321 0.000 1.036 206 L CA 0.134 54.823 54.840 -0.252 0.000 0.806 206 L CB 1.277 43.239 42.059 -0.163 0.000 1.220 206 L HN 0.565 nan 8.230 nan 0.000 0.429 207 L N 5.748 126.774 121.223 -0.327 0.000 2.356 207 L HA 0.609 4.948 4.340 -0.000 0.000 0.277 207 L C -0.863 175.882 176.870 -0.207 0.000 0.996 207 L CA -0.776 53.874 54.840 -0.316 0.000 0.822 207 L CB 1.937 43.769 42.059 -0.379 0.000 1.256 207 L HN 0.317 nan 8.230 nan 0.000 0.413 208 V N 2.273 122.084 119.914 -0.172 0.000 2.435 208 V HA 0.931 5.051 4.120 -0.000 0.000 0.290 208 V C 0.524 176.601 176.094 -0.029 0.000 1.030 208 V CA -0.230 62.013 62.300 -0.096 0.000 0.881 208 V CB 1.012 32.765 31.823 -0.116 0.000 0.983 208 V HN 0.992 nan 8.190 nan 0.000 0.445 209 G N 3.835 112.659 108.800 0.039 0.000 2.587 209 G HA2 0.087 4.046 3.960 -0.000 0.000 0.686 209 G HA3 0.087 4.046 3.960 -0.000 0.000 0.686 209 G C -0.271 174.681 174.900 0.087 0.000 1.236 209 G CA -0.292 44.858 45.100 0.084 0.000 0.820 209 G HN 1.547 nan 8.290 nan 0.000 0.645 210 S N -0.926 114.839 115.700 0.110 0.000 2.617 210 S HA 0.752 5.221 4.470 -0.000 0.000 0.237 210 S C 0.224 174.858 174.600 0.057 0.000 1.142 210 S CA 0.748 59.008 58.200 0.100 0.000 1.167 210 S CB 0.877 64.144 63.200 0.113 0.000 1.068 210 S HN 1.722 nan 8.310 nan 0.000 0.470 211 S N -0.548 115.187 115.700 0.059 0.000 3.132 211 S HA 0.597 5.066 4.470 -0.000 0.000 0.322 211 S C 0.295 174.907 174.600 0.020 0.000 1.124 211 S CA -0.559 57.645 58.200 0.007 0.000 0.906 211 S CB -0.018 63.255 63.200 0.121 0.000 1.349 211 S HN 0.279 nan 8.310 nan 0.000 0.686 212 Y N 1.329 121.666 120.300 0.063 0.000 2.165 212 Y HA -0.099 4.451 4.550 -0.000 0.000 0.286 212 Y C 2.983 178.939 175.900 0.095 0.000 1.155 212 Y CA 1.893 60.034 58.100 0.069 0.000 1.164 212 Y CB -0.571 37.904 38.460 0.026 0.000 0.978 212 Y HN 0.388 nan 8.280 nan 0.000 0.513 213 S N -0.216 115.633 115.700 0.247 0.000 2.348 213 S HA -0.242 4.228 4.470 -0.000 0.000 0.221 213 S C 2.374 177.005 174.600 0.051 0.000 1.033 213 S CA 1.052 59.342 58.200 0.151 0.000 1.010 213 S CB -0.754 62.502 63.200 0.094 0.000 0.891 213 S HN 0.530 nan 8.310 nan 0.000 0.442 214 A N 1.642 124.483 122.820 0.035 0.000 1.865 214 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 214 A C 1.965 179.607 177.584 0.098 0.000 1.191 214 A CA 1.873 53.904 52.037 -0.011 0.000 0.623 214 A CB -0.810 18.198 19.000 0.013 0.000 0.826 214 A HN 0.594 nan 8.150 nan 0.000 0.444 215 E N -0.711 119.611 120.200 0.202 0.000 2.033 215 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 215 E C 1.796 178.593 176.600 0.327 0.000 1.011 215 E CA 1.601 58.205 56.400 0.340 0.000 0.815 215 E CB -0.265 29.569 29.700 0.223 0.000 0.755 215 E HN 0.670 nan 8.360 nan 0.000 0.451 216 D N -0.351 120.202 120.400 0.256 0.000 2.194 216 D HA -0.061 4.578 4.640 -0.000 0.000 0.204 216 D C 1.734 178.138 176.300 0.174 0.000 0.964 216 D CA 0.572 54.751 54.000 0.298 0.000 0.846 216 D CB 0.166 41.212 40.800 0.409 0.000 0.962 216 D HN 0.047 nan 8.370 nan 0.000 0.490 217 I N 0.006 120.536 120.570 -0.067 0.000 2.286 217 I HA 0.030 4.200 4.170 -0.000 0.000 0.245 217 I C 2.536 178.452 176.117 -0.335 0.000 1.104 217 I CA 1.044 62.053 61.300 -0.484 0.000 1.397 217 I CB -0.766 36.709 38.000 -0.875 0.000 1.072 217 I HN 0.020 nan 8.210 nan 0.000 0.417 218 G N 0.327 108.996 108.800 -0.218 0.000 2.553 218 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 218 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 218 G C 1.789 176.788 174.900 0.166 0.000 1.195 218 G CA 1.383 46.296 45.100 -0.312 0.000 0.779 218 G HN 0.411 nan 8.290 nan 0.000 0.577 219 S N 0.512 116.542 115.700 0.550 0.000 2.374 219 S HA -0.175 4.294 4.470 -0.000 0.000 0.227 219 S C 2.429 177.425 174.600 0.659 0.000 1.037 219 S CA 1.572 60.189 58.200 0.695 0.000 1.024 219 S CB -0.273 63.243 63.200 0.527 0.000 0.861 219 S HN 0.413 nan 8.310 nan 0.000 0.456 220 Q N 0.253 120.351 119.800 0.497 0.000 2.124 220 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 220 Q C 2.499 178.786 176.000 0.478 0.000 0.977 220 Q CA 0.952 57.075 55.803 0.534 0.000 0.850 220 Q CB -1.025 28.010 28.738 0.495 0.000 0.901 220 Q HN 0.573 nan 8.270 nan 0.000 0.429 221 C N 0.109 119.598 119.300 0.315 0.000 2.457 221 C HA -0.110 4.350 4.460 -0.000 0.000 0.278 221 C C 2.552 177.706 174.990 0.273 0.000 1.309 221 C CA 0.215 59.388 59.018 0.258 0.000 1.735 221 C CB -1.112 26.641 27.740 0.022 0.000 1.992 221 C HN 0.530 nan 8.230 nan 0.000 0.493 222 Y N 2.610 123.016 120.300 0.177 0.000 2.049 222 Y HA -0.241 4.309 4.550 -0.000 0.000 0.277 222 Y C 2.527 178.521 175.900 0.156 0.000 1.143 222 Y CA 2.329 60.546 58.100 0.195 0.000 1.115 222 Y CB -0.836 37.831 38.460 0.344 0.000 0.975 222 Y HN 0.245 nan 8.280 nan 0.000 0.487 223 K N -1.127 119.239 120.400 -0.056 0.000 2.173 223 K HA -0.263 4.057 4.320 -0.000 0.000 0.207 223 K C 1.040 177.355 176.600 -0.475 0.000 1.046 223 K CA 2.097 58.140 56.287 -0.406 0.000 0.929 223 K CB -0.532 31.763 32.500 -0.342 0.000 0.720 223 K HN 0.510 nan 8.250 nan 0.000 0.453 224 Y N -0.845 119.366 120.300 -0.149 0.000 2.524 224 Y HA 0.262 4.812 4.550 -0.000 0.000 0.266 224 Y C 0.909 176.769 175.900 -0.067 0.000 1.180 224 Y CA 0.240 58.262 58.100 -0.130 0.000 1.244 224 Y CB 1.436 39.853 38.460 -0.072 0.000 1.125 224 Y HN 0.284 nan 8.280 nan 0.000 0.524 225 G N -0.039 108.762 108.800 0.001 0.000 2.145 225 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.176 225 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.176 225 G C 0.134 175.078 174.900 0.073 0.000 1.013 225 G CA -0.329 44.774 45.100 0.005 0.000 0.689 225 G HN 0.536 nan 8.290 nan 0.000 0.506 226 A N 0.027 122.916 122.820 0.115 0.000 2.462 226 A HA 0.632 4.952 4.320 -0.000 0.000 0.243 226 A C 1.437 179.076 177.584 0.092 0.000 1.076 226 A CA 1.288 53.396 52.037 0.118 0.000 0.773 226 A CB 0.461 19.520 19.000 0.098 0.000 1.010 226 A HN 0.774 nan 8.150 nan 0.000 0.493 227 K N 1.220 121.662 120.400 0.072 0.000 2.002 227 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 227 K C 0.714 177.346 176.600 0.054 0.000 1.048 227 K CA 1.916 58.238 56.287 0.058 0.000 0.930 227 K CB -0.058 32.468 32.500 0.044 0.000 0.714 227 K HN 0.696 nan 8.250 nan 0.000 0.438 228 K N -0.439 119.972 120.400 0.019 0.000 2.556 228 K HA 0.366 4.686 4.320 -0.000 0.000 0.274 228 K C -1.853 174.674 176.600 -0.122 0.000 0.966 228 K CA -0.823 55.453 56.287 -0.018 0.000 0.865 228 K CB 1.351 33.841 32.500 -0.017 0.000 1.444 228 K HN 0.057 nan 8.250 nan 0.000 0.433 229 L N 3.698 124.781 121.223 -0.233 0.000 2.408 229 L HA 0.623 4.963 4.340 -0.000 0.000 0.268 229 L C -0.904 175.639 176.870 -0.545 0.000 0.986 229 L CA -0.898 53.623 54.840 -0.531 0.000 0.820 229 L CB 1.972 43.417 42.059 -1.023 0.000 1.303 229 L HN 0.544 nan 8.230 nan 0.000 0.411 230 I N 1.405 121.662 120.570 -0.521 0.000 2.647 230 I HA 0.554 4.724 4.170 -0.000 0.000 0.295 230 I C -0.491 175.369 176.117 -0.427 0.000 1.078 230 I CA -0.315 60.743 61.300 -0.402 0.000 1.048 230 I CB 2.484 40.319 38.000 -0.276 0.000 1.239 230 I HN 0.628 nan 8.210 nan 0.000 0.421 231 S N 4.370 119.884 115.700 -0.310 0.000 2.538 231 S HA 0.839 5.309 4.470 -0.000 0.000 0.288 231 S C -0.723 173.822 174.600 -0.092 0.000 1.108 231 S CA -0.675 57.403 58.200 -0.204 0.000 0.971 231 S CB 1.519 64.645 63.200 -0.123 0.000 1.041 231 S HN 0.849 nan 8.310 nan 0.000 0.483 232 C N 1.693 120.968 119.300 -0.042 0.000 2.802 232 C HA 0.985 5.444 4.460 -0.000 0.000 0.307 232 C C -1.112 173.915 174.990 0.063 0.000 1.222 232 C CA -1.180 57.823 59.018 -0.025 0.000 1.580 232 C CB -0.237 27.497 27.740 -0.009 0.000 2.119 232 C HN 1.054 nan 8.230 nan 0.000 0.479 233 Y N -0.501 119.817 120.300 0.030 0.000 2.425 233 Y HA 0.728 5.277 4.550 -0.000 0.000 0.344 233 Y C 0.961 176.904 175.900 0.071 0.000 0.969 233 Y CA -1.197 56.930 58.100 0.046 0.000 1.052 233 Y CB 1.031 39.509 38.460 0.030 0.000 1.215 233 Y HN 0.884 nan 8.280 nan 0.000 0.451 234 R N 0.718 121.326 120.500 0.180 0.000 2.073 234 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 234 R C 1.386 177.792 176.300 0.177 0.000 1.120 234 R CA 2.269 58.449 56.100 0.134 0.000 0.967 234 R CB -0.055 30.337 30.300 0.153 0.000 0.862 234 R HN 1.013 nan 8.270 nan 0.000 0.436 235 T N -2.540 112.182 114.554 0.280 0.000 3.174 235 T HA 0.447 4.797 4.350 -0.000 0.000 0.252 235 T C -0.310 174.557 174.700 0.278 0.000 0.984 235 T CA 0.288 62.529 62.100 0.235 0.000 1.113 235 T CB 0.448 69.393 68.868 0.130 0.000 1.088 235 T HN 0.238 nan 8.240 nan 0.000 0.442 236 A N 1.989 124.915 122.820 0.176 0.000 2.475 236 A HA 0.824 5.144 4.320 -0.000 0.000 0.301 236 A C -3.067 174.174 177.584 -0.571 0.000 1.059 236 A CA -1.768 50.181 52.037 -0.147 0.000 0.710 236 A CB 1.357 20.291 19.000 -0.109 0.000 1.288 236 A HN 0.319 nan 8.150 nan 0.000 0.408 237 P HA 0.255 nan 4.420 nan 0.000 0.274 237 P C 0.945 177.992 177.300 -0.420 0.000 1.231 237 P CA -0.315 62.187 63.100 -0.996 0.000 0.790 237 P CB 0.425 31.624 31.700 -0.835 0.000 0.951 238 M N 1.066 120.538 119.600 -0.213 0.000 2.108 238 M HA -0.070 4.410 4.480 -0.000 0.000 0.261 238 M C 1.583 177.590 176.300 -0.489 0.000 1.066 238 M CA 2.208 57.387 55.300 -0.203 0.000 1.107 238 M CB -1.114 31.579 32.600 0.155 0.000 1.356 238 M HN 0.736 nan 8.290 nan 0.000 0.406 239 G N -0.935 107.658 108.800 -0.344 0.000 2.157 239 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 239 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 239 G C -0.196 174.355 174.900 -0.582 0.000 0.979 239 G CA -0.283 44.560 45.100 -0.428 0.000 0.650 239 G HN 0.357 nan 8.290 nan 0.000 0.529 240 Y N 0.167 120.134 120.300 -0.556 0.000 2.298 240 Y HA 0.551 5.101 4.550 -0.000 0.000 0.329 240 Y C 1.102 176.337 175.900 -1.109 0.000 1.293 240 Y CA -0.809 56.724 58.100 -0.945 0.000 1.388 240 Y CB 0.625 38.230 38.460 -1.425 0.000 1.309 240 Y HN -0.100 nan 8.280 nan 0.000 0.544 241 K N 2.674 122.656 120.400 -0.698 0.000 2.263 241 K HA 0.107 4.427 4.320 -0.000 0.000 0.282 241 K C -1.410 174.770 176.600 -0.699 0.000 1.089 241 K CA -0.194 55.755 56.287 -0.562 0.000 0.907 241 K CB 0.032 32.337 32.500 -0.324 0.000 1.148 241 K HN 0.622 nan 8.250 nan 0.000 0.470 242 W N 4.109 125.195 121.300 -0.357 0.000 2.215 242 W HA 0.234 4.894 4.660 -0.000 0.000 0.342 242 W C -1.385 174.937 176.519 -0.328 0.000 1.237 242 W CA -1.613 55.409 57.345 -0.538 0.000 1.283 242 W CB -0.348 28.608 29.460 -0.840 0.000 1.131 242 W HN 0.514 nan 8.180 nan 0.000 0.606 243 P HA -0.075 nan 4.420 nan 0.000 0.273 243 P C 0.593 177.920 177.300 0.045 0.000 1.258 243 P CA 0.084 63.127 63.100 -0.094 0.000 0.802 243 P CB 0.551 32.005 31.700 -0.409 0.000 1.040 244 E N 0.177 120.411 120.200 0.058 0.000 2.106 244 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 244 E C 0.918 177.583 176.600 0.108 0.000 0.984 244 E CA 0.999 57.447 56.400 0.080 0.000 0.806 244 E CB -0.259 29.485 29.700 0.074 0.000 0.750 244 E HN 0.474 nan 8.360 nan 0.000 0.458 245 N N -0.090 118.693 118.700 0.138 0.000 2.375 245 N HA -0.084 4.656 4.740 -0.000 0.000 0.220 245 N C -0.717 174.891 175.510 0.164 0.000 1.170 245 N CA 0.146 53.278 53.050 0.136 0.000 0.833 245 N CB -0.075 38.501 38.487 0.149 0.000 1.069 245 N HN 0.109 nan 8.380 nan 0.000 0.479 246 W N 2.260 123.529 121.300 -0.051 0.000 2.830 246 W HA 0.392 5.052 4.660 -0.000 0.000 0.335 246 W C -1.676 174.767 176.519 -0.127 0.000 1.043 246 W CA -1.061 56.207 57.345 -0.129 0.000 1.239 246 W CB 1.190 30.552 29.460 -0.164 0.000 1.378 246 W HN -0.058 nan 8.180 nan 0.000 0.456 247 D N 2.986 123.523 120.400 0.228 0.000 2.350 247 D HA 0.338 4.978 4.640 -0.000 0.000 0.238 247 D C -1.099 175.256 176.300 0.092 0.000 0.989 247 D CA -0.643 53.434 54.000 0.127 0.000 0.921 247 D CB 2.170 42.958 40.800 -0.019 0.000 1.297 247 D HN 0.310 nan 8.370 nan 0.000 0.490 248 E N 0.229 120.469 120.200 0.067 0.000 2.176 248 E HA 0.433 4.783 4.350 -0.000 0.000 0.267 248 E C -0.595 176.036 176.600 0.051 0.000 0.893 248 E CA -0.603 55.843 56.400 0.077 0.000 0.761 248 E CB 1.667 31.468 29.700 0.169 0.000 1.133 248 E HN 0.190 nan 8.360 nan 0.000 0.409 249 R N 3.233 123.713 120.500 -0.035 0.000 2.912 249 R HA 0.492 4.832 4.340 -0.000 0.000 0.262 249 R C -2.551 173.560 176.300 -0.315 0.000 1.057 249 R CA -2.170 53.816 56.100 -0.190 0.000 0.981 249 R CB 1.626 31.549 30.300 -0.628 0.000 1.201 249 R HN 0.348 nan 8.270 nan 0.000 0.484 250 P HA 0.031 nan 4.420 nan 0.000 0.274 250 P C -0.759 176.347 177.300 -0.322 0.000 1.256 250 P CA -0.508 62.170 63.100 -0.703 0.000 0.795 250 P CB 0.415 31.941 31.700 -0.291 0.000 1.038 251 N N 0.392 118.930 118.700 -0.269 0.000 2.407 251 N HA -0.015 4.725 4.740 -0.000 0.000 0.250 251 N C -0.463 175.105 175.510 0.098 0.000 1.236 251 N CA 0.014 53.036 53.050 -0.047 0.000 0.879 251 N CB -0.257 38.240 38.487 0.016 0.000 1.088 251 N HN 0.270 nan 8.380 nan 0.000 0.450 252 L N 3.688 124.935 121.223 0.039 0.000 2.525 252 L HA 0.001 4.341 4.340 -0.000 0.000 0.278 252 L C 1.033 177.850 176.870 -0.088 0.000 1.218 252 L CA 0.355 55.055 54.840 -0.234 0.000 0.878 252 L CB 0.567 42.281 42.059 -0.575 0.000 1.127 252 L HN 0.509 nan 8.230 nan 0.000 0.492 253 V N 1.974 121.823 119.914 -0.108 0.000 3.151 253 V HA 0.445 4.565 4.120 -0.000 0.000 0.241 253 V C 0.544 176.644 176.094 0.011 0.000 1.173 253 V CA 0.534 62.846 62.300 0.021 0.000 1.154 253 V CB -0.649 31.175 31.823 0.003 0.000 0.898 253 V HN 0.999 nan 8.190 nan 0.000 0.473 254 R N -1.104 119.362 120.500 -0.057 0.000 2.752 254 R HA 0.779 5.119 4.340 -0.000 0.000 0.277 254 R C -2.456 173.849 176.300 0.008 0.000 1.024 254 R CA -0.492 55.579 56.100 -0.048 0.000 0.866 254 R CB 2.098 32.341 30.300 -0.095 0.000 1.278 254 R HN -0.056 nan 8.270 nan 0.000 0.473 255 V N 0.700 120.651 119.914 0.061 0.000 3.114 255 V HA 0.446 4.566 4.120 -0.000 0.000 0.308 255 V C -1.357 174.868 176.094 0.219 0.000 1.168 255 V CA -0.161 62.244 62.300 0.175 0.000 1.015 255 V CB 2.352 34.247 31.823 0.120 0.000 1.050 255 V HN 1.069 nan 8.190 nan 0.000 0.433 256 D N 0.005 120.600 120.400 0.324 0.000 2.846 256 D HA 0.229 4.868 4.640 -0.000 0.000 0.273 256 D C 1.018 177.482 176.300 0.272 0.000 1.145 256 D CA 0.430 54.575 54.000 0.242 0.000 1.091 256 D CB 0.873 41.800 40.800 0.212 0.000 1.364 256 D HN 0.359 nan 8.370 nan 0.000 0.613 257 T N -1.610 113.039 114.554 0.158 0.000 2.778 257 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 257 T C 0.838 175.536 174.700 -0.003 0.000 1.050 257 T CA 2.245 64.389 62.100 0.073 0.000 1.137 257 T CB -0.199 68.683 68.868 0.025 0.000 0.860 257 T HN 0.469 nan 8.240 nan 0.000 0.468 258 E N -0.882 119.378 120.200 0.099 0.000 2.653 258 E HA 0.205 4.555 4.350 -0.000 0.000 0.218 258 E C -0.353 176.360 176.600 0.188 0.000 0.911 258 E CA -0.284 56.151 56.400 0.058 0.000 1.355 258 E CB 0.738 30.444 29.700 0.010 0.000 1.314 258 E HN 0.352 nan 8.360 nan 0.000 0.686 259 N N 0.410 119.239 118.700 0.215 0.000 2.321 259 N HA 0.561 5.301 4.740 -0.000 0.000 0.290 259 N C -1.193 174.301 175.510 -0.027 0.000 1.212 259 N CA -0.437 52.634 53.050 0.036 0.000 0.767 259 N CB 2.154 40.554 38.487 -0.144 0.000 1.494 259 N HN -0.056 nan 8.380 nan 0.000 0.479 260 A N 1.130 123.765 122.820 -0.309 0.000 2.342 260 A HA 0.689 5.009 4.320 -0.000 0.000 0.323 260 A C -1.622 175.431 177.584 -0.884 0.000 1.125 260 A CA -0.460 51.297 52.037 -0.466 0.000 0.785 260 A CB 0.486 19.183 19.000 -0.506 0.000 1.221 260 A HN 0.584 nan 8.150 nan 0.000 0.463 261 Y N 0.745 120.651 120.300 -0.656 0.000 2.393 261 Y HA 0.659 5.209 4.550 -0.000 0.000 0.341 261 Y C -0.508 174.976 175.900 -0.693 0.000 0.988 261 Y CA -0.557 57.240 58.100 -0.505 0.000 1.078 261 Y CB 1.611 39.938 38.460 -0.221 0.000 1.203 261 Y HN 0.599 nan 8.280 nan 0.000 0.453 262 F N -0.314 119.661 119.950 0.043 0.000 2.575 262 F HA 0.590 5.117 4.527 -0.000 0.000 0.330 262 F C 1.153 176.951 175.800 -0.004 0.000 1.056 262 F CA -1.072 56.914 58.000 -0.022 0.000 0.964 262 F CB 1.445 40.398 39.000 -0.077 0.000 1.258 262 F HN 0.576 nan 8.300 nan 0.000 0.484 263 A N 0.203 123.118 122.820 0.158 0.000 2.125 263 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 263 A C 1.619 179.245 177.584 0.070 0.000 1.156 263 A CA 1.762 53.845 52.037 0.076 0.000 0.671 263 A CB -0.982 18.034 19.000 0.027 0.000 0.794 263 A HN 0.785 nan 8.150 nan 0.000 0.459 264 D N -2.160 118.293 120.400 0.088 0.000 2.349 264 D HA 0.221 4.861 4.640 -0.000 0.000 0.224 264 D C 1.247 177.595 176.300 0.079 0.000 1.029 264 D CA 1.070 55.106 54.000 0.061 0.000 0.879 264 D CB -0.539 40.279 40.800 0.031 0.000 0.906 264 D HN 0.739 nan 8.370 nan 0.000 0.528 265 G N 0.086 108.955 108.800 0.115 0.000 2.217 265 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.246 265 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.246 265 G C 0.547 175.528 174.900 0.135 0.000 0.990 265 G CA 0.486 45.654 45.100 0.113 0.000 0.627 265 G HN 0.809 nan 8.290 nan 0.000 0.522 266 S N -0.179 115.610 115.700 0.148 0.000 2.606 266 S HA 0.701 5.170 4.470 -0.000 0.000 0.257 266 S C 0.348 175.054 174.600 0.177 0.000 1.327 266 S CA 0.966 59.251 58.200 0.142 0.000 0.984 266 S CB 1.792 65.049 63.200 0.095 0.000 0.941 266 S HN 2.238 nan 8.310 nan 0.000 0.576 267 S N -0.696 115.045 115.700 0.067 0.000 2.611 267 S HA 0.691 5.161 4.470 -0.000 0.000 0.268 267 S C -1.498 173.040 174.600 -0.103 0.000 1.156 267 S CA -0.567 57.526 58.200 -0.179 0.000 0.817 267 S CB 1.589 64.486 63.200 -0.505 0.000 1.122 267 S HN 1.209 nan 8.310 nan 0.000 0.466 268 E N 0.407 120.495 120.200 -0.185 0.000 2.405 268 E HA 0.264 4.613 4.350 -0.000 0.000 0.283 268 E C -1.972 174.593 176.600 -0.059 0.000 1.140 268 E CA -0.733 55.630 56.400 -0.061 0.000 0.904 268 E CB 1.008 30.735 29.700 0.045 0.000 1.209 268 E HN 0.585 nan 8.360 nan 0.000 0.428 269 K N 2.418 122.806 120.400 -0.020 0.000 2.339 269 K HA 0.331 4.651 4.320 -0.000 0.000 0.286 269 K C -1.296 175.330 176.600 0.043 0.000 1.050 269 K CA -0.087 56.207 56.287 0.012 0.000 0.956 269 K CB 1.010 33.518 32.500 0.012 0.000 0.990 269 K HN 0.326 nan 8.250 nan 0.000 0.475 270 V N 4.469 124.444 119.914 0.102 0.000 2.656 270 V HA 0.108 4.228 4.120 -0.000 0.000 0.307 270 V C 0.294 176.517 176.094 0.216 0.000 1.051 270 V CA -0.609 61.768 62.300 0.128 0.000 0.893 270 V CB 1.924 33.806 31.823 0.099 0.000 0.999 270 V HN 0.759 nan 8.190 nan 0.000 0.426 271 D N 2.946 123.439 120.400 0.155 0.000 2.240 271 D HA 0.300 4.940 4.640 -0.000 0.000 0.206 271 D C 0.517 176.979 176.300 0.271 0.000 0.963 271 D CA 1.118 55.218 54.000 0.166 0.000 0.863 271 D CB 0.647 41.524 40.800 0.128 0.000 0.973 271 D HN 0.637 nan 8.370 nan 0.000 0.501 272 A N 0.067 123.028 122.820 0.235 0.000 2.594 272 A HA 0.583 4.903 4.320 -0.000 0.000 0.296 272 A C -1.474 176.077 177.584 -0.056 0.000 1.061 272 A CA -0.665 51.488 52.037 0.192 0.000 0.689 272 A CB 1.053 20.204 19.000 0.251 0.000 1.280 272 A HN 0.001 nan 8.150 nan 0.000 0.406 273 I N 2.123 122.595 120.570 -0.164 0.000 2.433 273 I HA 0.493 4.663 4.170 -0.000 0.000 0.292 273 I C -0.808 175.140 176.117 -0.282 0.000 1.001 273 I CA -0.517 60.590 61.300 -0.322 0.000 1.119 273 I CB 1.750 39.432 38.000 -0.529 0.000 1.289 273 I HN 0.490 nan 8.210 nan 0.000 0.438 274 I N 6.790 127.175 120.570 -0.309 0.000 2.418 274 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 274 I C -0.698 175.259 176.117 -0.267 0.000 1.008 274 I CA -0.615 60.507 61.300 -0.297 0.000 1.104 274 I CB 1.957 39.699 38.000 -0.430 0.000 1.264 274 I HN 0.317 nan 8.210 nan 0.000 0.438 275 L N 5.988 127.078 121.223 -0.222 0.000 2.260 275 L HA 0.317 4.657 4.340 -0.000 0.000 0.289 275 L C -0.243 176.379 176.870 -0.413 0.000 1.057 275 L CA -0.223 54.499 54.840 -0.198 0.000 0.811 275 L CB 0.997 43.040 42.059 -0.028 0.000 1.184 275 L HN 0.684 nan 8.230 nan 0.000 0.429 276 C N 1.330 120.467 119.300 -0.272 0.000 2.626 276 C HA 0.192 4.652 4.460 -0.000 0.000 0.356 276 C C 1.606 176.533 174.990 -0.105 0.000 1.398 276 C CA -0.364 58.502 59.018 -0.252 0.000 1.678 276 C CB -1.311 26.336 27.740 -0.155 0.000 2.430 276 C HN 0.902 nan 8.230 nan 0.000 0.561 277 T N -2.169 112.324 114.554 -0.102 0.000 3.105 277 T HA 0.498 4.848 4.350 -0.000 0.000 0.253 277 T C 0.999 175.863 174.700 0.273 0.000 1.047 277 T CA 0.614 62.813 62.100 0.164 0.000 0.944 277 T CB 0.381 69.406 68.868 0.261 0.000 1.016 277 T HN 1.034 nan 8.240 nan 0.000 0.544 278 G N 0.685 109.569 108.800 0.140 0.000 2.582 278 G HA2 0.056 4.015 3.960 -0.000 0.000 0.222 278 G HA3 0.056 4.015 3.960 -0.000 0.000 0.222 278 G C -1.335 173.504 174.900 -0.102 0.000 1.311 278 G CA -0.945 44.248 45.100 0.154 0.000 0.915 278 G HN 0.385 nan 8.290 nan 0.000 0.528 279 Y N -0.668 119.839 120.300 0.345 0.000 2.609 279 Y HA 0.744 5.294 4.550 -0.000 0.000 0.342 279 Y C 0.795 176.806 175.900 0.185 0.000 1.058 279 Y CA -0.566 57.679 58.100 0.241 0.000 1.055 279 Y CB 1.920 40.543 38.460 0.272 0.000 1.292 279 Y HN 0.837 nan 8.280 nan 0.000 0.476 280 I N -1.178 119.542 120.570 0.249 0.000 2.693 280 I HA 0.555 4.725 4.170 -0.000 0.000 0.303 280 I C -1.177 175.003 176.117 0.106 0.000 1.025 280 I CA -0.954 60.454 61.300 0.179 0.000 1.086 280 I CB 2.020 40.085 38.000 0.107 0.000 1.268 280 I HN 0.620 nan 8.210 nan 0.000 0.440 281 H N 3.700 122.750 119.070 -0.035 0.000 3.015 281 H HA 0.340 4.896 4.556 -0.000 0.000 0.268 281 H C -0.993 174.126 175.328 -0.349 0.000 1.113 281 H CA 0.463 56.387 56.048 -0.207 0.000 1.479 281 H CB -0.373 29.342 29.762 -0.077 0.000 1.493 281 H HN 0.501 nan 8.280 nan 0.000 0.486 282 H N 3.595 122.265 119.070 -0.666 0.000 2.589 282 H HA 0.285 4.841 4.556 -0.000 0.000 0.335 282 H C -1.453 173.356 175.328 -0.864 0.000 1.019 282 H CA -1.320 54.412 56.048 -0.528 0.000 1.213 282 H CB 0.126 29.727 29.762 -0.269 0.000 1.472 282 H HN 0.426 nan 8.280 nan 0.000 0.508 283 F N 7.142 126.813 119.950 -0.466 0.000 2.660 283 F HA 0.280 4.807 4.527 -0.000 0.000 0.352 283 F C -1.732 173.537 175.800 -0.885 0.000 1.257 283 F CA -1.961 55.565 58.000 -0.790 0.000 1.200 283 F CB 1.444 40.040 39.000 -0.674 0.000 1.473 283 F HN 0.495 nan 8.300 nan 0.000 0.561 284 P HA -0.176 nan 4.420 nan 0.000 0.223 284 P C 0.996 178.182 177.300 -0.189 0.000 1.144 284 P CA 1.269 64.133 63.100 -0.393 0.000 0.783 284 P CB -0.244 31.299 31.700 -0.260 0.000 0.771 285 F N -2.662 117.290 119.950 0.004 0.000 2.732 285 F HA 0.396 4.922 4.527 -0.000 0.000 0.303 285 F C 0.320 176.206 175.800 0.144 0.000 1.110 285 F CA -0.737 57.301 58.000 0.064 0.000 1.355 285 F CB -0.518 38.514 39.000 0.054 0.000 1.081 285 F HN -0.309 nan 8.300 nan 0.000 0.565 286 L N 1.673 122.817 121.223 -0.131 0.000 2.346 286 L HA 0.442 4.781 4.340 -0.000 0.000 0.276 286 L C -0.418 176.437 176.870 -0.025 0.000 1.006 286 L CA -1.214 53.587 54.840 -0.064 0.000 0.817 286 L CB 1.163 43.042 42.059 -0.299 0.000 1.272 286 L HN -0.005 nan 8.230 nan 0.000 0.421 287 N N 0.983 119.713 118.700 0.049 0.000 2.364 287 N HA 0.117 4.856 4.740 -0.000 0.000 0.264 287 N C 0.476 175.981 175.510 -0.008 0.000 1.263 287 N CA -0.474 52.605 53.050 0.048 0.000 0.959 287 N CB 0.592 39.145 38.487 0.109 0.000 1.204 287 N HN 0.440 nan 8.380 nan 0.000 0.550 288 D N -0.088 120.328 120.400 0.027 0.000 2.218 288 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 288 D C 1.067 177.421 176.300 0.090 0.000 0.976 288 D CA 0.913 54.941 54.000 0.048 0.000 0.853 288 D CB -0.169 40.667 40.800 0.060 0.000 0.939 288 D HN 0.588 nan 8.370 nan 0.000 0.481 289 D N 0.116 120.564 120.400 0.080 0.000 2.264 289 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 289 D C 1.764 178.172 176.300 0.179 0.000 0.966 289 D CA 0.551 54.635 54.000 0.140 0.000 0.864 289 D CB -0.334 40.528 40.800 0.104 0.000 0.933 289 D HN 0.294 nan 8.370 nan 0.000 0.499 290 L N -1.059 120.075 121.223 -0.149 0.000 2.817 290 L HA 0.233 4.573 4.340 -0.000 0.000 0.248 290 L C 1.179 177.335 176.870 -1.190 0.000 1.133 290 L CA -0.448 53.917 54.840 -0.793 0.000 0.935 290 L CB 0.511 42.012 42.059 -0.931 0.000 1.266 290 L HN -0.176 nan 8.230 nan 0.000 0.535 291 R N 1.738 121.902 120.500 -0.561 0.000 2.221 291 R HA 0.318 4.658 4.340 -0.000 0.000 0.327 291 R C -0.706 175.397 176.300 -0.329 0.000 1.033 291 R CA -0.687 55.142 56.100 -0.452 0.000 0.887 291 R CB 1.125 31.330 30.300 -0.159 0.000 1.057 291 R HN -0.061 nan 8.270 nan 0.000 0.455 292 L N 5.663 126.588 121.223 -0.498 0.000 2.360 292 L HA 0.242 4.582 4.340 -0.000 0.000 0.276 292 L C -1.226 175.684 176.870 0.066 0.000 1.121 292 L CA 0.211 54.907 54.840 -0.240 0.000 0.845 292 L CB 1.348 42.956 42.059 -0.752 0.000 1.143 292 L HN 0.364 nan 8.230 nan 0.000 0.452 293 V N 5.353 125.311 119.914 0.075 0.000 2.407 293 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 293 V C 0.023 176.088 176.094 -0.049 0.000 1.018 293 V CA -0.239 62.090 62.300 0.048 0.000 0.842 293 V CB 1.325 33.186 31.823 0.063 0.000 0.996 293 V HN 0.940 nan 8.190 nan 0.000 0.426 294 T N 3.789 118.257 114.554 -0.143 0.000 2.830 294 T HA 0.357 4.707 4.350 -0.000 0.000 0.322 294 T C -1.421 173.125 174.700 -0.256 0.000 1.501 294 T CA -0.765 61.194 62.100 -0.236 0.000 1.036 294 T CB 1.610 70.248 68.868 -0.384 0.000 1.379 294 T HN 0.775 nan 8.240 nan 0.000 0.493 295 N N 2.374 120.979 118.700 -0.159 0.000 2.493 295 N HA 0.248 4.988 4.740 -0.000 0.000 0.275 295 N C -0.343 175.126 175.510 -0.068 0.000 1.186 295 N CA -0.560 52.444 53.050 -0.076 0.000 0.978 295 N CB 0.293 38.764 38.487 -0.027 0.000 1.184 295 N HN 0.585 nan 8.380 nan 0.000 0.487 296 N N 0.380 119.144 118.700 0.107 0.000 2.434 296 N HA -0.004 4.736 4.740 -0.000 0.000 0.268 296 N C -0.441 175.188 175.510 0.198 0.000 1.256 296 N CA 0.107 53.298 53.050 0.235 0.000 0.914 296 N CB 0.031 38.768 38.487 0.417 0.000 1.088 296 N HN 0.719 nan 8.380 nan 0.000 0.478 297 R N 2.005 122.608 120.500 0.171 0.000 2.747 297 R HA 0.267 4.607 4.340 -0.000 0.000 0.272 297 R C -0.083 176.353 176.300 0.227 0.000 1.032 297 R CA -0.869 55.346 56.100 0.191 0.000 0.896 297 R CB 0.146 30.515 30.300 0.116 0.000 1.253 297 R HN 0.261 nan 8.270 nan 0.000 0.461 298 L N -0.459 120.921 121.223 0.262 0.000 2.217 298 L HA 0.159 4.499 4.340 -0.000 0.000 0.211 298 L C 0.458 177.553 176.870 0.375 0.000 1.107 298 L CA 0.964 56.000 54.840 0.327 0.000 0.783 298 L CB 0.051 42.284 42.059 0.291 0.000 0.919 298 L HN 0.449 nan 8.230 nan 0.000 0.442 299 W N 1.932 123.283 121.300 0.084 0.000 2.492 299 W HA 0.315 4.975 4.660 -0.000 0.000 0.287 299 W C -2.863 173.661 176.519 0.008 0.000 1.008 299 W CA -1.925 55.452 57.345 0.054 0.000 1.557 299 W CB 1.261 30.820 29.460 0.164 0.000 1.419 299 W HN -0.205 nan 8.180 nan 0.000 0.408 300 P HA 0.025 nan 4.420 nan 0.000 0.271 300 P C -0.137 176.881 177.300 -0.470 0.000 1.216 300 P CA -0.007 62.877 63.100 -0.361 0.000 0.776 300 P CB 1.071 32.550 31.700 -0.367 0.000 0.881 301 L N 3.410 124.519 121.223 -0.189 0.000 2.456 301 L HA 0.242 4.582 4.340 -0.000 0.000 0.257 301 L C 1.105 177.901 176.870 -0.124 0.000 1.162 301 L CA 0.584 55.372 54.840 -0.087 0.000 0.808 301 L CB -0.614 41.449 42.059 0.007 0.000 1.136 301 L HN 0.462 nan 8.230 nan 0.000 0.466 302 N N 0.078 118.721 118.700 -0.094 0.000 2.948 302 N HA -0.197 4.543 4.740 -0.000 0.000 0.239 302 N C -1.191 174.235 175.510 -0.140 0.000 0.954 302 N CA 1.045 53.976 53.050 -0.198 0.000 0.941 302 N CB -1.143 37.128 38.487 -0.359 0.000 1.101 302 N HN 0.390 nan 8.380 nan 0.000 0.579 303 L N 1.166 122.348 121.223 -0.068 0.000 2.318 303 L HA 0.360 4.700 4.340 -0.000 0.000 0.277 303 L C -0.210 176.703 176.870 0.071 0.000 1.008 303 L CA -0.957 53.888 54.840 0.009 0.000 0.846 303 L CB 0.837 42.808 42.059 -0.146 0.000 1.220 303 L HN 0.102 nan 8.230 nan 0.000 0.423 304 Y N 5.395 125.739 120.300 0.074 0.000 2.402 304 Y HA 0.088 4.637 4.550 -0.000 0.000 0.333 304 Y C 0.953 176.953 175.900 0.166 0.000 1.076 304 Y CA -0.421 57.764 58.100 0.142 0.000 1.299 304 Y CB 0.467 39.013 38.460 0.143 0.000 1.197 304 Y HN 0.521 nan 8.280 nan 0.000 0.517 305 K N 4.111 124.238 120.400 -0.455 0.000 3.193 305 K HA -0.246 4.074 4.320 -0.000 0.000 0.294 305 K C 0.936 177.515 176.600 -0.035 0.000 1.185 305 K CA 1.095 57.174 56.287 -0.346 0.000 0.866 305 K CB -1.922 30.146 32.500 -0.720 0.000 1.227 305 K HN 1.438 nan 8.250 nan 0.000 0.467 306 G N -0.997 107.674 108.800 -0.216 0.000 2.176 306 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.253 306 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.253 306 G C 0.545 175.425 174.900 -0.033 0.000 0.979 306 G CA 1.080 45.928 45.100 -0.419 0.000 0.641 306 G HN 0.963 nan 8.290 nan 0.000 0.530 307 V N -3.197 116.804 119.914 0.145 0.000 3.294 307 V HA 0.565 4.684 4.120 -0.000 0.000 0.255 307 V C 0.752 177.095 176.094 0.415 0.000 1.528 307 V CA 0.856 63.351 62.300 0.326 0.000 1.086 307 V CB 0.680 32.749 31.823 0.410 0.000 0.906 307 V HN 0.569 nan 8.190 nan 0.000 0.433 308 V N 2.679 122.819 119.914 0.377 0.000 2.432 308 V HA 0.278 4.397 4.120 -0.000 0.000 0.275 308 V C -0.117 176.141 176.094 0.273 0.000 1.043 308 V CA -0.516 61.933 62.300 0.248 0.000 0.925 308 V CB 1.167 33.186 31.823 0.326 0.000 0.985 308 V HN 0.633 nan 8.190 nan 0.000 0.466 309 W N 4.876 126.188 121.300 0.020 0.000 2.368 309 W HA 0.148 4.807 4.660 -0.000 0.000 0.316 309 W C 0.723 177.255 176.519 0.023 0.000 1.375 309 W CA -0.335 57.063 57.345 0.090 0.000 1.261 309 W CB 0.760 30.308 29.460 0.147 0.000 1.298 309 W HN 0.818 nan 8.180 nan 0.000 0.539 310 E N 2.417 122.354 120.200 -0.438 0.000 2.152 310 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 310 E C 1.272 177.623 176.600 -0.415 0.000 0.983 310 E CA 1.062 57.256 56.400 -0.344 0.000 0.818 310 E CB 0.213 29.755 29.700 -0.263 0.000 0.758 310 E HN 0.450 nan 8.360 nan 0.000 0.467 311 D N 0.539 120.489 120.400 -0.749 0.000 2.224 311 D HA -0.060 4.579 4.640 -0.000 0.000 0.205 311 D C 0.460 176.670 176.300 -0.149 0.000 0.965 311 D CA 0.916 54.669 54.000 -0.410 0.000 0.852 311 D CB 0.059 40.645 40.800 -0.357 0.000 0.947 311 D HN -0.019 nan 8.370 nan 0.000 0.494 312 N N -0.606 118.093 118.700 -0.002 0.000 2.594 312 N HA 0.137 4.876 4.740 -0.000 0.000 0.280 312 N C -2.588 172.997 175.510 0.125 0.000 1.156 312 N CA -1.423 51.666 53.050 0.065 0.000 0.831 312 N CB 1.986 40.502 38.487 0.049 0.000 1.379 312 N HN -0.284 nan 8.380 nan 0.000 0.536 313 P HA 0.135 nan 4.420 nan 0.000 0.245 313 P C 0.230 177.509 177.300 -0.035 0.000 1.212 313 P CA 0.706 63.795 63.100 -0.018 0.000 0.774 313 P CB 0.280 31.993 31.700 0.022 0.000 0.999 314 K N -1.531 118.947 120.400 0.130 0.000 2.417 314 K HA 0.150 4.470 4.320 -0.000 0.000 0.196 314 K C 0.033 176.818 176.600 0.309 0.000 1.023 314 K CA -0.088 56.448 56.287 0.414 0.000 1.122 314 K CB 0.015 32.777 32.500 0.437 0.000 0.850 314 K HN 0.132 nan 8.250 nan 0.000 0.521 315 F N 0.666 120.491 119.950 -0.208 0.000 2.495 315 F HA 0.444 4.970 4.527 -0.000 0.000 0.327 315 F C -0.871 174.575 175.800 -0.591 0.000 1.103 315 F CA -1.097 56.713 58.000 -0.317 0.000 0.949 315 F CB 0.938 39.788 39.000 -0.251 0.000 1.142 315 F HN -0.235 nan 8.300 nan 0.000 0.457 316 F N 4.034 123.712 119.950 -0.453 0.000 2.588 316 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 316 F C -1.414 174.153 175.800 -0.389 0.000 1.069 316 F CA -1.061 56.831 58.000 -0.180 0.000 0.931 316 F CB 1.674 40.599 39.000 -0.125 0.000 1.260 316 F HN 0.256 nan 8.300 nan 0.000 0.465 317 Y N 2.820 123.234 120.300 0.190 0.000 2.376 317 Y HA 0.612 5.162 4.550 -0.000 0.000 0.340 317 Y C -0.535 175.448 175.900 0.138 0.000 0.965 317 Y CA -1.015 57.152 58.100 0.112 0.000 1.078 317 Y CB 1.684 40.206 38.460 0.104 0.000 1.193 317 Y HN 0.208 nan 8.280 nan 0.000 0.452 318 I N 2.107 122.833 120.570 0.260 0.000 2.474 318 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 318 I C 0.883 177.105 176.117 0.174 0.000 1.005 318 I CA -0.656 60.766 61.300 0.204 0.000 1.113 318 I CB 1.221 39.286 38.000 0.109 0.000 1.289 318 I HN 0.902 nan 8.210 nan 0.000 0.436 319 G N 5.438 114.387 108.800 0.248 0.000 2.160 319 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.251 319 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.251 319 G C 0.747 175.849 174.900 0.336 0.000 1.008 319 G CA 0.009 45.280 45.100 0.286 0.000 0.724 319 G HN 0.457 nan 8.290 nan 0.000 0.514 320 M N -0.668 119.071 119.600 0.232 0.000 2.506 320 M HA 0.157 4.637 4.480 -0.000 0.000 0.260 320 M C 1.462 177.700 176.300 -0.102 0.000 1.104 320 M CA 0.735 56.075 55.300 0.066 0.000 1.112 320 M CB -0.561 32.072 32.600 0.054 0.000 1.401 320 M HN 0.411 nan 8.290 nan 0.000 0.473 321 Q N 1.086 120.940 119.800 0.090 0.000 2.454 321 Q HA 0.045 4.385 4.340 -0.000 0.000 0.247 321 Q C -0.033 176.169 176.000 0.336 0.000 1.028 321 Q CA 0.263 56.150 55.803 0.141 0.000 0.910 321 Q CB 0.141 28.991 28.738 0.187 0.000 1.276 321 Q HN 0.070 nan 8.270 nan 0.000 0.489 322 D N 0.778 121.411 120.400 0.388 0.000 2.423 322 D HA -0.056 4.584 4.640 -0.000 0.000 0.238 322 D C -0.840 175.819 176.300 0.599 0.000 1.142 322 D CA 0.334 54.677 54.000 0.572 0.000 0.884 322 D CB 0.607 41.741 40.800 0.557 0.000 1.199 322 D HN 0.287 nan 8.370 nan 0.000 0.438 323 Q N 2.866 122.986 119.800 0.533 0.000 2.431 323 Q HA 0.219 4.559 4.340 -0.000 0.000 0.249 323 Q C -0.114 175.995 176.000 0.181 0.000 1.025 323 Q CA -0.622 55.432 55.803 0.417 0.000 0.835 323 Q CB 1.114 30.093 28.738 0.401 0.000 1.207 323 Q HN 0.617 nan 8.270 nan 0.000 0.490 324 W N 0.687 122.055 121.300 0.113 0.000 2.601 324 W HA 0.073 4.733 4.660 -0.000 0.000 0.292 324 W C 0.175 176.579 176.519 -0.192 0.000 1.153 324 W CA 0.094 57.372 57.345 -0.112 0.000 1.448 324 W CB 0.091 29.487 29.460 -0.108 0.000 1.113 324 W HN 0.479 nan 8.180 nan 0.000 0.548 325 Y N 1.169 121.607 120.300 0.230 0.000 2.301 325 Y HA 0.236 4.786 4.550 -0.000 0.000 0.328 325 Y C 1.518 177.398 175.900 -0.033 0.000 1.242 325 Y CA 0.258 58.461 58.100 0.171 0.000 1.323 325 Y CB 1.258 39.842 38.460 0.205 0.000 1.266 325 Y HN -0.123 nan 8.280 nan 0.000 0.527 326 S N 0.554 116.188 115.700 -0.110 0.000 3.420 326 S HA 0.082 4.552 4.470 -0.000 0.000 0.173 326 S C 1.347 175.339 174.600 -1.014 0.000 0.800 326 S CA -0.099 57.777 58.200 -0.540 0.000 0.963 326 S CB -0.466 62.456 63.200 -0.463 0.000 1.236 326 S HN 0.373 nan 8.310 nan 0.000 0.827 327 F N 3.906 123.544 119.950 -0.519 0.000 2.120 327 F HA 0.011 4.537 4.527 -0.000 0.000 0.300 327 F C 2.479 178.125 175.800 -0.257 0.000 1.095 327 F CA 1.099 58.873 58.000 -0.376 0.000 1.249 327 F CB -1.520 37.286 39.000 -0.324 0.000 0.995 327 F HN 0.306 nan 8.300 nan 0.000 0.480 328 N N 0.137 118.812 118.700 -0.042 0.000 2.166 328 N HA -0.212 4.528 4.740 -0.000 0.000 0.186 328 N C 2.014 177.490 175.510 -0.058 0.000 1.019 328 N CA 1.399 54.423 53.050 -0.043 0.000 0.856 328 N CB -0.638 37.821 38.487 -0.047 0.000 0.993 328 N HN 0.355 nan 8.380 nan 0.000 0.426 329 M N 0.045 119.592 119.600 -0.089 0.000 2.117 329 M HA -0.129 4.350 4.480 -0.000 0.000 0.262 329 M C 1.271 177.630 176.300 0.099 0.000 1.065 329 M CA 1.528 56.805 55.300 -0.038 0.000 1.114 329 M CB -0.047 32.574 32.600 0.036 0.000 1.361 329 M HN -0.100 nan 8.290 nan 0.000 0.408 330 F N 0.892 120.949 119.950 0.180 0.000 2.171 330 F HA -0.180 4.346 4.527 -0.000 0.000 0.300 330 F C 2.118 177.984 175.800 0.111 0.000 1.090 330 F CA 0.942 59.052 58.000 0.183 0.000 1.293 330 F CB -1.624 37.530 39.000 0.256 0.000 1.013 330 F HN 0.217 nan 8.300 nan 0.000 0.486 331 D N 0.362 120.880 120.400 0.197 0.000 2.092 331 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 331 D C 2.423 178.559 176.300 -0.274 0.000 0.994 331 D CA 1.668 55.644 54.000 -0.040 0.000 0.828 331 D CB -0.711 39.866 40.800 -0.372 0.000 0.963 331 D HN 0.188 nan 8.370 nan 0.000 0.450 332 A N 0.764 123.332 122.820 -0.421 0.000 1.908 332 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 332 A C 2.129 179.678 177.584 -0.057 0.000 1.181 332 A CA 1.826 53.649 52.037 -0.356 0.000 0.627 332 A CB -0.697 18.124 19.000 -0.298 0.000 0.818 332 A HN 0.285 nan 8.150 nan 0.000 0.445 333 Q N -0.839 118.991 119.800 0.050 0.000 2.079 333 Q HA -0.056 4.284 4.340 -0.000 0.000 0.200 333 Q C 2.450 178.558 176.000 0.181 0.000 0.974 333 Q CA 1.314 57.215 55.803 0.164 0.000 0.840 333 Q CB -0.375 28.509 28.738 0.243 0.000 0.898 333 Q HN 0.682 nan 8.270 nan 0.000 0.430 334 A N 0.540 123.463 122.820 0.171 0.000 1.930 334 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 334 A C 1.729 179.311 177.584 -0.002 0.000 1.175 334 A CA 0.767 52.848 52.037 0.074 0.000 0.627 334 A CB -0.932 18.138 19.000 0.116 0.000 0.815 334 A HN 0.537 nan 8.150 nan 0.000 0.443 335 W N -1.441 119.758 121.300 -0.170 0.000 2.388 335 W HA -0.186 4.474 4.660 -0.000 0.000 0.294 335 W C 2.153 178.586 176.519 -0.144 0.000 1.212 335 W CA 1.552 58.794 57.345 -0.171 0.000 1.271 335 W CB -0.342 29.061 29.460 -0.095 0.000 1.126 335 W HN 0.622 nan 8.180 nan 0.000 0.535 336 Y N 1.061 121.394 120.300 0.055 0.000 2.184 336 Y HA -0.097 4.453 4.550 -0.000 0.000 0.290 336 Y C 2.417 178.268 175.900 -0.083 0.000 1.129 336 Y CA 2.289 60.387 58.100 -0.003 0.000 1.144 336 Y CB -0.923 37.536 38.460 -0.003 0.000 0.995 336 Y HN -0.144 nan 8.280 nan 0.000 0.513 337 A N 1.599 124.277 122.820 -0.236 0.000 1.892 337 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 337 A C 2.270 179.439 177.584 -0.692 0.000 1.188 337 A CA 2.459 54.182 52.037 -0.522 0.000 0.631 337 A CB -0.877 17.843 19.000 -0.468 0.000 0.822 337 A HN 0.688 nan 8.150 nan 0.000 0.447 338 R N -0.302 119.787 120.500 -0.685 0.000 2.096 338 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 338 R C 1.253 177.199 176.300 -0.590 0.000 1.127 338 R CA 1.927 57.498 56.100 -0.881 0.000 0.968 338 R CB -0.813 28.526 30.300 -1.602 0.000 0.861 338 R HN 0.317 nan 8.270 nan 0.000 0.440 339 D N 0.451 120.573 120.400 -0.462 0.000 2.144 339 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 339 D C 1.955 178.082 176.300 -0.288 0.000 0.978 339 D CA 1.472 55.289 54.000 -0.305 0.000 0.833 339 D CB -0.113 40.581 40.800 -0.177 0.000 0.961 339 D HN 0.217 nan 8.370 nan 0.000 0.470 340 V N -0.041 119.630 119.914 -0.405 0.000 2.453 340 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 340 V C 2.032 177.995 176.094 -0.218 0.000 1.048 340 V CA 1.052 63.198 62.300 -0.256 0.000 1.049 340 V CB -0.399 31.312 31.823 -0.187 0.000 0.672 340 V HN 0.120 nan 8.190 nan 0.000 0.457 341 I N -0.123 120.208 120.570 -0.400 0.000 2.226 341 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 341 I C 2.590 178.518 176.117 -0.316 0.000 1.100 341 I CA 2.250 63.215 61.300 -0.558 0.000 1.374 341 I CB -0.182 37.441 38.000 -0.628 0.000 1.057 341 I HN 0.291 nan 8.210 nan 0.000 0.413 342 M N -0.254 119.224 119.600 -0.204 0.000 2.659 342 M HA 0.075 4.554 4.480 -0.000 0.000 0.243 342 M C 1.459 177.726 176.300 -0.054 0.000 1.111 342 M CA 0.934 56.178 55.300 -0.094 0.000 1.070 342 M CB 0.125 32.667 32.600 -0.096 0.000 1.525 342 M HN 0.488 nan 8.290 nan 0.000 0.517 343 G N 0.626 109.392 108.800 -0.056 0.000 2.176 343 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.253 343 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.253 343 G C 0.940 175.836 174.900 -0.005 0.000 0.979 343 G CA 0.382 45.480 45.100 -0.004 0.000 0.641 343 G HN 0.444 nan 8.290 nan 0.000 0.530 344 R N -0.643 119.837 120.500 -0.034 0.000 2.148 344 R HA 0.272 4.612 4.340 -0.000 0.000 0.223 344 R C 0.760 177.068 176.300 0.012 0.000 1.088 344 R CA 0.851 56.943 56.100 -0.014 0.000 0.985 344 R CB 0.037 30.317 30.300 -0.032 0.000 0.880 344 R HN 0.428 nan 8.270 nan 0.000 0.451 345 L N 1.922 123.147 121.223 0.004 0.000 2.388 345 L HA 0.408 4.748 4.340 -0.000 0.000 0.267 345 L C -2.475 174.441 176.870 0.075 0.000 0.995 345 L CA -2.286 52.589 54.840 0.058 0.000 0.864 345 L CB 1.883 43.986 42.059 0.074 0.000 1.216 345 L HN -0.215 nan 8.230 nan 0.000 0.430 346 P HA 0.209 nan 4.420 nan 0.000 0.275 346 P C -0.674 176.704 177.300 0.131 0.000 1.228 346 P CA -0.549 62.609 63.100 0.097 0.000 0.786 346 P CB 0.777 32.525 31.700 0.079 0.000 0.927 347 L N 4.827 126.125 121.223 0.125 0.000 2.395 347 L HA 0.392 4.732 4.340 -0.000 0.000 0.269 347 L C -1.553 175.342 176.870 0.042 0.000 1.133 347 L CA -1.664 53.246 54.840 0.117 0.000 0.812 347 L CB -0.930 41.187 42.059 0.098 0.000 1.125 347 L HN 0.390 nan 8.230 nan 0.000 0.452 348 P HA 0.247 nan 4.420 nan 0.000 0.275 348 P C -0.666 176.579 177.300 -0.092 0.000 1.266 348 P CA -0.592 62.477 63.100 -0.052 0.000 0.793 348 P CB 0.312 31.963 31.700 -0.081 0.000 1.074 349 S N -0.715 114.947 115.700 -0.064 0.000 2.589 349 S HA 0.056 4.526 4.470 -0.000 0.000 0.265 349 S C 1.273 175.814 174.600 -0.099 0.000 1.342 349 S CA -0.311 57.852 58.200 -0.061 0.000 1.005 349 S CB 0.595 63.775 63.200 -0.034 0.000 0.909 349 S HN 0.526 nan 8.310 nan 0.000 0.555 350 K N 0.850 121.200 120.400 -0.082 0.000 2.063 350 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 350 K C 2.039 178.591 176.600 -0.079 0.000 1.048 350 K CA 1.881 58.111 56.287 -0.095 0.000 0.928 350 K CB -0.341 32.113 32.500 -0.077 0.000 0.713 350 K HN 0.796 nan 8.250 nan 0.000 0.442 351 E N 0.500 120.669 120.200 -0.052 0.000 2.049 351 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 351 E C 1.876 178.461 176.600 -0.024 0.000 1.007 351 E CA 2.110 58.492 56.400 -0.031 0.000 0.809 351 E CB 0.023 29.712 29.700 -0.019 0.000 0.749 351 E HN 0.393 nan 8.360 nan 0.000 0.450 352 E N 0.066 120.244 120.200 -0.035 0.000 2.118 352 E HA -0.216 4.133 4.350 -0.000 0.000 0.195 352 E C 2.141 178.724 176.600 -0.029 0.000 0.992 352 E CA 1.179 57.567 56.400 -0.019 0.000 0.804 352 E CB -0.150 29.537 29.700 -0.021 0.000 0.741 352 E HN 0.328 nan 8.360 nan 0.000 0.458 353 M N 0.629 120.131 119.600 -0.163 0.000 2.080 353 M HA -0.194 4.285 4.480 -0.000 0.000 0.260 353 M C 2.267 178.615 176.300 0.080 0.000 1.068 353 M CA 1.484 56.646 55.300 -0.229 0.000 1.109 353 M CB -0.257 32.080 32.600 -0.438 0.000 1.342 353 M HN -0.105 nan 8.290 nan 0.000 0.405 354 K N 0.582 121.001 120.400 0.032 0.000 2.063 354 K HA -0.089 4.230 4.320 -0.000 0.000 0.208 354 K C 2.007 178.675 176.600 0.114 0.000 1.048 354 K CA 1.751 58.081 56.287 0.071 0.000 0.928 354 K CB -0.471 32.039 32.500 0.017 0.000 0.713 354 K HN 0.341 nan 8.250 nan 0.000 0.442 355 A N 1.027 123.902 122.820 0.090 0.000 1.902 355 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 355 A C 2.091 179.761 177.584 0.144 0.000 1.181 355 A CA 1.994 54.086 52.037 0.092 0.000 0.623 355 A CB -0.730 18.307 19.000 0.062 0.000 0.818 355 A HN 0.435 nan 8.150 nan 0.000 0.443 356 D N -0.263 120.268 120.400 0.219 0.000 2.104 356 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 356 D C 1.979 178.527 176.300 0.415 0.000 0.994 356 D CA 1.754 55.954 54.000 0.333 0.000 0.830 356 D CB 0.100 41.197 40.800 0.494 0.000 0.959 356 D HN 0.383 nan 8.370 nan 0.000 0.452 357 S N 0.241 116.202 115.700 0.436 0.000 2.402 357 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 357 S C 1.924 176.754 174.600 0.384 0.000 1.021 357 S CA 0.730 59.253 58.200 0.539 0.000 0.974 357 S CB -0.162 63.344 63.200 0.510 0.000 0.800 357 S HN 0.356 nan 8.310 nan 0.000 0.484 358 M N 1.689 121.428 119.600 0.232 0.000 2.086 358 M HA -0.139 4.340 4.480 -0.000 0.000 0.261 358 M C 2.222 178.553 176.300 0.052 0.000 1.067 358 M CA 1.674 57.054 55.300 0.135 0.000 1.116 358 M CB -0.409 32.241 32.600 0.085 0.000 1.348 358 M HN 0.362 nan 8.290 nan 0.000 0.407 359 A N -0.289 122.540 122.820 0.015 0.000 1.908 359 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 359 A C 1.681 179.102 177.584 -0.271 0.000 1.181 359 A CA 1.860 53.821 52.037 -0.127 0.000 0.627 359 A CB -1.548 17.355 19.000 -0.161 0.000 0.818 359 A HN 0.810 nan 8.150 nan 0.000 0.445 360 W N -0.502 120.596 121.300 -0.337 0.000 2.363 360 W HA -0.137 4.522 4.660 -0.000 0.000 0.296 360 W C 2.508 178.658 176.519 -0.615 0.000 1.212 360 W CA 1.733 58.646 57.345 -0.720 0.000 1.260 360 W CB -0.145 28.273 29.460 -1.738 0.000 1.131 360 W HN 0.350 nan 8.180 nan 0.000 0.530 361 R N 1.141 121.534 120.500 -0.179 0.000 2.062 361 R HA -0.107 4.232 4.340 -0.000 0.000 0.229 361 R C 1.690 177.974 176.300 -0.026 0.000 1.128 361 R CA 2.041 58.158 56.100 0.029 0.000 0.960 361 R CB -0.954 29.482 30.300 0.227 0.000 0.855 361 R HN 0.194 nan 8.270 nan 0.000 0.432 362 E N 0.201 120.372 120.200 -0.049 0.000 2.086 362 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 362 E C 1.794 178.328 176.600 -0.111 0.000 1.012 362 E CA 1.993 58.350 56.400 -0.071 0.000 0.812 362 E CB -0.165 29.490 29.700 -0.075 0.000 0.743 362 E HN 0.149 nan 8.360 nan 0.000 0.453 363 K N 1.349 121.657 120.400 -0.153 0.000 2.057 363 K HA -0.190 4.129 4.320 -0.000 0.000 0.206 363 K C 1.944 178.401 176.600 -0.238 0.000 1.050 363 K CA 1.590 57.781 56.287 -0.160 0.000 0.935 363 K CB -0.073 32.329 32.500 -0.162 0.000 0.715 363 K HN 0.093 nan 8.250 nan 0.000 0.439 364 E N 0.311 120.327 120.200 -0.308 0.000 2.118 364 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 364 E C 1.801 178.247 176.600 -0.256 0.000 0.992 364 E CA 1.223 57.326 56.400 -0.496 0.000 0.804 364 E CB -0.079 29.454 29.700 -0.280 0.000 0.741 364 E HN 0.399 nan 8.360 nan 0.000 0.458 365 L N 0.305 121.446 121.223 -0.137 0.000 2.201 365 L HA -0.103 4.236 4.340 -0.000 0.000 0.212 365 L C 2.538 179.355 176.870 -0.088 0.000 1.105 365 L CA 1.074 55.865 54.840 -0.081 0.000 0.775 365 L CB -0.317 41.716 42.059 -0.044 0.000 0.913 365 L HN 0.126 nan 8.230 nan 0.000 0.440 366 T N 0.174 114.662 114.554 -0.110 0.000 2.881 366 T HA -0.055 4.294 4.350 -0.000 0.000 0.270 366 T C 0.732 175.372 174.700 -0.100 0.000 1.068 366 T CA 0.492 62.535 62.100 -0.096 0.000 1.131 366 T CB -0.145 68.660 68.868 -0.105 0.000 0.871 366 T HN -0.121 nan 8.240 nan 0.000 0.479 367 L N 1.431 122.570 121.223 -0.140 0.000 2.410 367 L HA 0.151 4.491 4.340 -0.000 0.000 0.273 367 L C 1.116 177.939 176.870 -0.079 0.000 1.152 367 L CA 0.359 55.120 54.840 -0.132 0.000 0.855 367 L CB 0.860 42.791 42.059 -0.214 0.000 1.129 367 L HN -0.036 nan 8.230 nan 0.000 0.463 368 V N 0.211 120.092 119.914 -0.056 0.000 2.948 368 V HA 0.116 4.235 4.120 -0.000 0.000 0.234 368 V C 0.849 176.935 176.094 -0.012 0.000 1.205 368 V CA 0.790 63.073 62.300 -0.029 0.000 1.234 368 V CB 0.458 32.267 31.823 -0.023 0.000 1.020 368 V HN 0.866 nan 8.190 nan 0.000 0.491 369 T N -1.179 113.366 114.554 -0.016 0.000 2.918 369 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 369 T C 1.252 175.956 174.700 0.006 0.000 1.001 369 T CA 0.166 62.271 62.100 0.008 0.000 1.041 369 T CB 1.885 70.759 68.868 0.011 0.000 1.028 369 T HN 0.269 nan 8.240 nan 0.000 0.511 370 A N 0.563 123.426 122.820 0.072 0.000 1.917 370 A HA -0.158 4.161 4.320 -0.000 0.000 0.219 370 A C 2.229 179.833 177.584 0.033 0.000 1.182 370 A CA 2.023 54.139 52.037 0.133 0.000 0.633 370 A CB -1.077 18.091 19.000 0.279 0.000 0.819 370 A HN 1.046 nan 8.150 nan 0.000 0.448 371 E N -0.269 119.968 120.200 0.061 0.000 2.110 371 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 371 E C 1.823 178.430 176.600 0.012 0.000 0.988 371 E CA 1.366 57.806 56.400 0.065 0.000 0.804 371 E CB -0.153 29.591 29.700 0.075 0.000 0.745 371 E HN 0.757 nan 8.360 nan 0.000 0.458 372 E N -0.277 119.908 120.200 -0.025 0.000 2.208 372 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 372 E C 2.043 178.596 176.600 -0.078 0.000 0.988 372 E CA 0.851 57.232 56.400 -0.033 0.000 0.828 372 E CB 0.069 29.742 29.700 -0.045 0.000 0.763 372 E HN 0.356 nan 8.360 nan 0.000 0.478 373 M N -0.551 118.912 119.600 -0.229 0.000 2.081 373 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 373 M C 2.758 178.787 176.300 -0.451 0.000 1.075 373 M CA 2.042 57.066 55.300 -0.461 0.000 1.133 373 M CB -0.716 31.340 32.600 -0.906 0.000 1.330 373 M HN 0.369 nan 8.290 nan 0.000 0.414 374 Y N 0.325 120.346 120.300 -0.465 0.000 2.139 374 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 374 Y C 2.575 178.577 175.900 0.169 0.000 1.179 374 Y CA 2.533 60.602 58.100 -0.052 0.000 1.161 374 Y CB -2.221 36.285 38.460 0.076 0.000 0.970 374 Y HN 0.398 nan 8.280 nan 0.000 0.511 375 T N -1.487 113.133 114.554 0.111 0.000 2.821 375 T HA -0.155 4.194 4.350 -0.000 0.000 0.267 375 T C 1.679 176.474 174.700 0.158 0.000 1.046 375 T CA 1.570 63.758 62.100 0.146 0.000 1.139 375 T CB -0.695 68.232 68.868 0.098 0.000 0.871 375 T HN 0.775 nan 8.240 nan 0.000 0.454 376 Y N 1.711 122.020 120.300 0.015 0.000 2.145 376 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 376 Y C 2.726 178.726 175.900 0.166 0.000 1.145 376 Y CA 1.780 59.918 58.100 0.063 0.000 1.148 376 Y CB -0.351 38.111 38.460 0.004 0.000 0.981 376 Y HN 0.157 nan 8.280 nan 0.000 0.507 377 Q N -0.254 119.676 119.800 0.217 0.000 2.119 377 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 377 Q C 2.432 178.441 176.000 0.015 0.000 0.972 377 Q CA 1.591 57.510 55.803 0.194 0.000 0.847 377 Q CB -0.629 28.309 28.738 0.334 0.000 0.903 377 Q HN 0.622 nan 8.270 nan 0.000 0.433 378 G N 0.602 109.418 108.800 0.027 0.000 2.469 378 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.220 378 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.220 378 G C 0.990 175.819 174.900 -0.118 0.000 1.136 378 G CA 1.160 46.177 45.100 -0.139 0.000 0.759 378 G HN 0.376 nan 8.290 nan 0.000 0.562 379 D N -0.960 119.427 120.400 -0.023 0.000 2.183 379 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 379 D C 1.929 178.262 176.300 0.053 0.000 0.969 379 D CA 0.647 54.650 54.000 0.006 0.000 0.842 379 D CB -0.225 40.590 40.800 0.025 0.000 0.957 379 D HN 0.415 nan 8.370 nan 0.000 0.484 380 Y N 1.492 121.725 120.300 -0.111 0.000 2.163 380 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 380 Y C 2.086 177.844 175.900 -0.237 0.000 1.136 380 Y CA 1.151 59.085 58.100 -0.276 0.000 1.147 380 Y CB -0.572 37.639 38.460 -0.416 0.000 0.987 380 Y HN -0.130 nan 8.280 nan 0.000 0.509 381 I N 0.382 120.669 120.570 -0.472 0.000 2.286 381 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 381 I C 2.450 178.350 176.117 -0.361 0.000 1.115 381 I CA 1.759 62.753 61.300 -0.509 0.000 1.392 381 I CB -0.427 37.337 38.000 -0.394 0.000 1.065 381 I HN 0.278 nan 8.210 nan 0.000 0.418 382 Q N 1.329 120.964 119.800 -0.275 0.000 2.079 382 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 382 Q C 1.966 177.872 176.000 -0.157 0.000 0.974 382 Q CA 1.789 57.470 55.803 -0.203 0.000 0.840 382 Q CB -0.395 28.247 28.738 -0.161 0.000 0.898 382 Q HN 0.411 nan 8.270 nan 0.000 0.430 383 N N -0.405 118.205 118.700 -0.149 0.000 2.223 383 N HA -0.145 4.594 4.740 -0.000 0.000 0.185 383 N C 1.655 177.048 175.510 -0.194 0.000 1.016 383 N CA 1.210 54.195 53.050 -0.107 0.000 0.863 383 N CB -0.037 38.447 38.487 -0.005 0.000 0.983 383 N HN 0.363 nan 8.380 nan 0.000 0.429 384 L N 1.434 122.456 121.223 -0.336 0.000 2.005 384 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 384 L C 2.596 179.388 176.870 -0.129 0.000 1.072 384 L CA 1.017 55.664 54.840 -0.322 0.000 0.744 384 L CB -0.580 41.200 42.059 -0.466 0.000 0.895 384 L HN 0.229 nan 8.230 nan 0.000 0.433 385 I N -2.354 118.151 120.570 -0.108 0.000 2.614 385 I HA -0.202 3.968 4.170 -0.000 0.000 0.258 385 I C 1.450 177.584 176.117 0.029 0.000 1.189 385 I CA 1.409 62.713 61.300 0.007 0.000 1.462 385 I CB -0.563 37.490 38.000 0.088 0.000 1.092 385 I HN 0.198 nan 8.210 nan 0.000 0.442 386 D N 1.434 121.828 120.400 -0.011 0.000 2.264 386 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 386 D C 2.144 178.468 176.300 0.040 0.000 0.966 386 D CA 1.278 55.284 54.000 0.009 0.000 0.864 386 D CB -0.073 40.723 40.800 -0.007 0.000 0.933 386 D HN 0.500 nan 8.370 nan 0.000 0.499 387 M N -0.133 119.500 119.600 0.055 0.000 2.541 387 M HA 0.019 4.498 4.480 -0.000 0.000 0.252 387 M C 0.829 177.214 176.300 0.142 0.000 1.125 387 M CA 0.465 55.828 55.300 0.106 0.000 1.091 387 M CB 0.341 33.023 32.600 0.137 0.000 1.420 387 M HN -0.039 nan 8.290 nan 0.000 0.486 388 T N -3.650 110.996 114.554 0.154 0.000 2.858 388 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 388 T C 0.219 175.032 174.700 0.190 0.000 1.052 388 T CA -0.724 61.496 62.100 0.202 0.000 1.009 388 T CB 1.357 70.417 68.868 0.320 0.000 1.241 388 T HN 0.162 nan 8.240 nan 0.000 0.542 389 D N -0.832 119.710 120.400 0.237 0.000 2.352 389 D HA -0.031 4.609 4.640 -0.000 0.000 0.232 389 D C 0.147 176.543 176.300 0.159 0.000 1.055 389 D CA -0.266 53.846 54.000 0.186 0.000 0.891 389 D CB -0.892 40.016 40.800 0.179 0.000 0.897 389 D HN 0.547 nan 8.370 nan 0.000 0.529 390 Y N 2.488 122.771 120.300 -0.029 0.000 2.620 390 Y HA 0.170 4.720 4.550 -0.000 0.000 0.330 390 Y C -1.880 173.921 175.900 -0.165 0.000 1.186 390 Y CA -2.155 55.716 58.100 -0.382 0.000 1.467 390 Y CB 0.430 38.472 38.460 -0.697 0.000 1.262 390 Y HN -0.058 nan 8.280 nan 0.000 0.550 391 P HA -0.010 nan 4.420 nan 0.000 0.271 391 P C -0.460 176.795 177.300 -0.074 0.000 1.226 391 P CA 0.061 62.994 63.100 -0.278 0.000 0.765 391 P CB 1.038 32.523 31.700 -0.358 0.000 0.835 392 S N 2.363 118.074 115.700 0.018 0.000 2.579 392 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 392 S C 0.006 174.695 174.600 0.148 0.000 1.345 392 S CA -0.140 58.095 58.200 0.058 0.000 1.031 392 S CB -0.441 62.752 63.200 -0.013 0.000 0.892 392 S HN 0.424 nan 8.310 nan 0.000 0.529 393 F N 0.192 120.139 119.950 -0.004 0.000 2.706 393 F HA 0.586 5.113 4.527 -0.000 0.000 0.328 393 F C -0.589 175.227 175.800 0.027 0.000 1.123 393 F CA -1.509 56.497 58.000 0.010 0.000 0.978 393 F CB 0.456 39.474 39.000 0.029 0.000 1.404 393 F HN 0.276 nan 8.300 nan 0.000 0.497 394 D N 1.355 121.821 120.400 0.111 0.000 2.483 394 D HA 0.297 4.937 4.640 -0.000 0.000 0.220 394 D C 0.948 177.227 176.300 -0.034 0.000 1.173 394 D CA 0.292 54.292 54.000 -0.000 0.000 0.964 394 D CB 0.205 41.046 40.800 0.068 0.000 1.046 394 D HN 0.615 nan 8.370 nan 0.000 0.517 395 I N 4.019 124.458 120.570 -0.219 0.000 2.233 395 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 395 I C -0.755 175.408 176.117 0.077 0.000 1.093 395 I CA 0.464 61.700 61.300 -0.108 0.000 1.380 395 I CB -0.608 37.231 38.000 -0.269 0.000 1.067 395 I HN 0.306 nan 8.210 nan 0.000 0.413 396 P HA -0.239 nan 4.420 nan 0.000 0.216 396 P C 1.383 178.728 177.300 0.074 0.000 1.154 396 P CA 2.028 65.163 63.100 0.059 0.000 0.865 396 P CB -0.050 31.665 31.700 0.025 0.000 0.789 397 A N -1.298 121.558 122.820 0.059 0.000 1.969 397 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 397 A C 2.117 179.732 177.584 0.052 0.000 1.169 397 A CA 2.133 54.204 52.037 0.057 0.000 0.635 397 A CB -1.711 17.320 19.000 0.052 0.000 0.810 397 A HN 0.186 nan 8.150 nan 0.000 0.445 398 T N 0.812 115.417 114.554 0.085 0.000 2.770 398 T HA -0.125 4.225 4.350 -0.000 0.000 0.263 398 T C 1.787 176.486 174.700 -0.002 0.000 1.039 398 T CA 1.258 63.363 62.100 0.010 0.000 1.142 398 T CB -0.438 68.536 68.868 0.177 0.000 0.868 398 T HN 0.478 nan 8.240 nan 0.000 0.435 399 N N 1.418 120.249 118.700 0.220 0.000 2.060 399 N HA -0.118 4.622 4.740 -0.000 0.000 0.195 399 N C 1.810 177.460 175.510 0.233 0.000 1.028 399 N CA 1.184 54.425 53.050 0.319 0.000 0.861 399 N CB -0.316 38.336 38.487 0.275 0.000 1.029 399 N HN 0.157 nan 8.380 nan 0.000 0.428 400 K N 0.434 120.915 120.400 0.134 0.000 2.097 400 K HA 0.030 4.349 4.320 -0.000 0.000 0.206 400 K C 1.975 178.632 176.600 0.095 0.000 1.049 400 K CA 1.025 57.376 56.287 0.107 0.000 0.933 400 K CB -0.998 31.546 32.500 0.073 0.000 0.717 400 K HN 0.305 nan 8.250 nan 0.000 0.442 401 T N 0.419 114.983 114.554 0.016 0.000 2.951 401 T HA -0.035 4.315 4.350 -0.000 0.000 0.268 401 T C 1.536 176.206 174.700 -0.049 0.000 1.073 401 T CA 0.703 62.771 62.100 -0.053 0.000 1.134 401 T CB -0.233 68.504 68.868 -0.218 0.000 0.884 401 T HN -0.017 nan 8.240 nan 0.000 0.479 402 F N 1.400 121.388 119.950 0.063 0.000 2.146 402 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 402 F C 2.155 178.145 175.800 0.316 0.000 1.096 402 F CA 0.079 58.191 58.000 0.187 0.000 1.275 402 F CB -0.813 38.292 39.000 0.175 0.000 1.008 402 F HN 0.077 nan 8.300 nan 0.000 0.480 403 L N -0.296 121.164 121.223 0.396 0.000 2.043 403 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 403 L C 2.311 179.316 176.870 0.224 0.000 1.075 403 L CA 1.784 56.787 54.840 0.272 0.000 0.752 403 L CB -0.837 41.329 42.059 0.179 0.000 0.891 403 L HN 0.224 nan 8.230 nan 0.000 0.432 404 E N -0.934 119.375 120.200 0.181 0.000 2.110 404 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 404 E C 1.891 178.478 176.600 -0.022 0.000 0.988 404 E CA 1.592 58.029 56.400 0.061 0.000 0.804 404 E CB -0.221 29.541 29.700 0.104 0.000 0.745 404 E HN 0.554 nan 8.360 nan 0.000 0.458 405 W N 2.072 123.364 121.300 -0.012 0.000 2.381 405 W HA -0.140 4.520 4.660 -0.000 0.000 0.301 405 W C 1.757 178.362 176.519 0.142 0.000 1.205 405 W CA 1.053 58.457 57.345 0.099 0.000 1.285 405 W CB 0.028 29.535 29.460 0.077 0.000 1.133 405 W HN -0.215 nan 8.180 nan 0.000 0.521 406 K N -0.357 120.013 120.400 -0.050 0.000 2.026 406 K HA -0.253 4.066 4.320 -0.000 0.000 0.208 406 K C 2.154 178.676 176.600 -0.130 0.000 1.048 406 K CA 1.930 58.029 56.287 -0.313 0.000 0.929 406 K CB -1.449 31.023 32.500 -0.047 0.000 0.713 406 K HN 0.432 nan 8.250 nan 0.000 0.439 407 H N 0.506 119.563 119.070 -0.022 0.000 2.353 407 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 407 H C 1.845 177.269 175.328 0.160 0.000 1.090 407 H CA 1.635 57.718 56.048 0.058 0.000 1.327 407 H CB 0.070 29.891 29.762 0.099 0.000 1.383 407 H HN 0.440 nan 8.280 nan 0.000 0.508 408 H N 0.096 119.212 119.070 0.077 0.000 2.457 408 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 408 H C 2.282 177.585 175.328 -0.042 0.000 1.092 408 H CA 0.717 56.842 56.048 0.127 0.000 1.309 408 H CB 0.411 30.460 29.762 0.479 0.000 1.382 408 H HN 0.337 nan 8.280 nan 0.000 0.535 409 K N 0.674 120.982 120.400 -0.152 0.000 2.076 409 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 409 K C 2.198 178.572 176.600 -0.375 0.000 1.051 409 K CA 0.443 56.432 56.287 -0.497 0.000 0.949 409 K CB 0.190 32.120 32.500 -0.951 0.000 0.726 409 K HN 0.093 nan 8.250 nan 0.000 0.443 410 K N 1.276 121.557 120.400 -0.197 0.000 2.074 410 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 410 K C 1.921 178.408 176.600 -0.188 0.000 1.048 410 K CA 1.591 57.809 56.287 -0.115 0.000 0.926 410 K CB -0.048 32.346 32.500 -0.177 0.000 0.713 410 K HN 0.280 nan 8.250 nan 0.000 0.444 411 E N 0.334 120.392 120.200 -0.237 0.000 2.007 411 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 411 E C 0.775 177.274 176.600 -0.167 0.000 0.999 411 E CA 0.821 57.106 56.400 -0.191 0.000 0.811 411 E CB 0.018 29.629 29.700 -0.148 0.000 0.762 411 E HN 0.070 nan 8.360 nan 0.000 0.450 412 N N -0.394 118.209 118.700 -0.162 0.000 2.549 412 N HA 0.031 4.771 4.740 -0.000 0.000 0.290 412 N C -0.294 175.071 175.510 -0.242 0.000 1.122 412 N CA -0.192 52.740 53.050 -0.197 0.000 0.885 412 N CB 1.313 39.717 38.487 -0.139 0.000 1.455 412 N HN -0.016 nan 8.380 nan 0.000 0.521 413 I N 3.246 123.563 120.570 -0.422 0.000 2.454 413 I HA -0.015 4.155 4.170 -0.000 0.000 0.254 413 I C 1.388 177.358 176.117 -0.245 0.000 1.156 413 I CA 1.375 62.345 61.300 -0.549 0.000 1.433 413 I CB 0.114 37.505 38.000 -1.015 0.000 1.082 413 I HN 0.610 nan 8.210 nan 0.000 0.432 414 M N -0.594 118.867 119.600 -0.232 0.000 2.541 414 M HA 0.090 4.570 4.480 -0.000 0.000 0.252 414 M C 1.718 177.874 176.300 -0.239 0.000 1.125 414 M CA 1.257 56.454 55.300 -0.171 0.000 1.091 414 M CB -1.311 31.298 32.600 0.015 0.000 1.420 414 M HN 0.484 nan 8.290 nan 0.000 0.486 415 T N -3.494 110.930 114.554 -0.216 0.000 3.040 415 T HA 0.072 4.422 4.350 -0.000 0.000 0.266 415 T C 1.366 175.830 174.700 -0.393 0.000 1.005 415 T CA -0.395 61.545 62.100 -0.266 0.000 0.906 415 T CB -0.814 67.940 68.868 -0.191 0.000 1.082 415 T HN 0.255 nan 8.240 nan 0.000 0.531 416 F N 2.266 122.007 119.950 -0.347 0.000 2.225 416 F HA 0.101 4.627 4.527 -0.000 0.000 0.302 416 F C 2.000 177.646 175.800 -0.256 0.000 1.068 416 F CA 0.695 58.583 58.000 -0.187 0.000 1.327 416 F CB -0.512 38.406 39.000 -0.137 0.000 1.043 416 F HN 0.024 nan 8.300 nan 0.000 0.506 417 R N 0.313 120.013 120.500 -1.334 0.000 2.307 417 R HA -0.047 4.293 4.340 -0.000 0.000 0.199 417 R C 0.942 177.069 176.300 -0.289 0.000 1.000 417 R CA 0.720 56.010 56.100 -1.350 0.000 1.023 417 R CB -0.299 29.155 30.300 -1.410 0.000 0.908 417 R HN 0.328 nan 8.270 nan 0.000 0.473 418 D N -0.712 119.558 120.400 -0.216 0.000 2.349 418 D HA -0.019 4.621 4.640 -0.000 0.000 0.215 418 D C 0.276 176.619 176.300 0.072 0.000 1.016 418 D CA 0.613 54.605 54.000 -0.013 0.000 0.870 418 D CB 0.188 40.931 40.800 -0.094 0.000 0.917 418 D HN 0.186 nan 8.370 nan 0.000 0.524 419 H N 0.132 119.369 119.070 0.279 0.000 2.581 419 H HA 0.410 4.966 4.556 -0.000 0.000 0.369 419 H C 0.420 175.856 175.328 0.181 0.000 1.351 419 H CA 0.058 56.230 56.048 0.207 0.000 1.434 419 H CB 0.825 30.760 29.762 0.288 0.000 1.558 419 H HN -0.192 nan 8.280 nan 0.000 0.608 420 S N -0.330 115.353 115.700 -0.027 0.000 2.599 420 S HA 0.630 5.100 4.470 -0.000 0.000 0.287 420 S C -1.282 172.995 174.600 -0.538 0.000 1.105 420 S CA -0.747 57.388 58.200 -0.109 0.000 0.899 420 S CB 1.637 64.833 63.200 -0.007 0.000 1.100 420 S HN 0.483 nan 8.310 nan 0.000 0.482 421 Y N 0.002 120.312 120.300 0.017 0.000 2.644 421 Y HA 0.621 5.171 4.550 -0.000 0.000 0.338 421 Y C -0.027 175.846 175.900 -0.046 0.000 1.119 421 Y CA -1.346 56.745 58.100 -0.015 0.000 1.060 421 Y CB 1.367 39.787 38.460 -0.067 0.000 1.294 421 Y HN 0.634 nan 8.280 nan 0.000 0.472 422 R N 0.873 121.445 120.500 0.120 0.000 2.346 422 R HA 0.556 4.895 4.340 -0.000 0.000 0.311 422 R C -0.434 175.889 176.300 0.037 0.000 0.983 422 R CA -0.482 55.650 56.100 0.053 0.000 0.880 422 R CB 1.528 31.854 30.300 0.043 0.000 1.100 422 R HN 0.707 nan 8.270 nan 0.000 0.453 423 S N 3.828 119.541 115.700 0.022 0.000 2.549 423 S HA 0.052 4.522 4.470 -0.000 0.000 0.286 423 S C 1.043 175.666 174.600 0.040 0.000 1.314 423 S CA -0.690 57.525 58.200 0.025 0.000 1.062 423 S CB 0.470 63.697 63.200 0.046 0.000 0.865 423 S HN 0.627 nan 8.310 nan 0.000 0.498 424 L N 4.812 126.061 121.223 0.045 0.000 2.599 424 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 424 L C 1.570 178.488 176.870 0.081 0.000 1.141 424 L CA 0.841 55.721 54.840 0.068 0.000 0.877 424 L CB -1.097 41.020 42.059 0.096 0.000 1.009 424 L HN 0.727 nan 8.230 nan 0.000 0.447 425 M N -1.420 118.224 119.600 0.074 0.000 2.571 425 M HA 0.135 4.615 4.480 -0.000 0.000 0.259 425 M C 1.654 177.988 176.300 0.057 0.000 1.205 425 M CA 1.009 56.350 55.300 0.069 0.000 1.138 425 M CB -0.550 32.092 32.600 0.070 0.000 1.329 425 M HN 0.351 nan 8.290 nan 0.000 0.503 426 T N -3.948 110.640 114.554 0.057 0.000 3.043 426 T HA 0.395 4.745 4.350 -0.000 0.000 0.272 426 T C 1.393 176.116 174.700 0.039 0.000 0.990 426 T CA 0.753 62.882 62.100 0.048 0.000 0.897 426 T CB 0.400 69.302 68.868 0.056 0.000 1.111 426 T HN 0.500 nan 8.240 nan 0.000 0.529 427 G N 2.145 110.968 108.800 0.039 0.000 2.196 427 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.268 427 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.268 427 G C 0.247 175.164 174.900 0.028 0.000 0.975 427 G CA 0.655 45.774 45.100 0.032 0.000 0.648 427 G HN 0.939 nan 8.290 nan 0.000 0.538 428 T N 0.574 115.146 114.554 0.029 0.000 2.834 428 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 428 T C 0.518 175.228 174.700 0.016 0.000 0.966 428 T CA -0.018 62.096 62.100 0.023 0.000 1.141 428 T CB 1.729 70.613 68.868 0.027 0.000 0.905 428 T HN 0.360 nan 8.240 nan 0.000 0.535 429 M N 2.992 122.599 119.600 0.012 0.000 2.243 429 M HA 0.474 4.954 4.480 -0.000 0.000 0.341 429 M C 0.120 176.418 176.300 -0.003 0.000 1.130 429 M CA -0.604 54.700 55.300 0.007 0.000 1.162 429 M CB 0.059 32.661 32.600 0.004 0.000 1.497 429 M HN 0.800 nan 8.290 nan 0.000 0.456 430 A N 6.766 129.582 122.820 -0.007 0.000 2.328 430 A HA 0.695 5.015 4.320 -0.000 0.000 0.284 430 A C -2.403 175.178 177.584 -0.004 0.000 1.160 430 A CA -1.412 50.614 52.037 -0.020 0.000 0.818 430 A CB -0.658 18.323 19.000 -0.033 0.000 1.087 430 A HN 0.687 nan 8.150 nan 0.000 0.504 431 P HA 0.082 nan 4.420 nan 0.000 0.270 431 P C -0.409 176.906 177.300 0.024 0.000 1.223 431 P CA -0.298 62.802 63.100 -0.000 0.000 0.785 431 P CB 0.564 32.255 31.700 -0.016 0.000 0.923 432 K N 1.156 121.575 120.400 0.031 0.000 2.295 432 K HA 0.038 4.357 4.320 -0.000 0.000 0.270 432 K C 0.201 176.830 176.600 0.049 0.000 1.011 432 K CA -0.225 56.100 56.287 0.063 0.000 0.953 432 K CB 0.087 32.617 32.500 0.050 0.000 0.956 432 K HN 0.562 nan 8.250 nan 0.000 0.477 433 H N 1.223 120.290 119.070 -0.004 0.000 2.615 433 H HA 0.022 4.578 4.556 -0.000 0.000 0.363 433 H C 1.133 176.424 175.328 -0.061 0.000 1.148 433 H CA 0.402 56.381 56.048 -0.116 0.000 1.401 433 H CB 0.879 30.573 29.762 -0.113 0.000 1.461 433 H HN 0.747 nan 8.280 nan 0.000 0.588 434 H N 0.341 118.887 119.070 -0.873 0.000 2.422 434 H HA 0.028 4.584 4.556 -0.000 0.000 0.298 434 H C -0.186 174.973 175.328 -0.281 0.000 1.098 434 H CA 1.235 56.978 56.048 -0.509 0.000 1.315 434 H CB -0.343 29.123 29.762 -0.493 0.000 1.382 434 H HN 0.376 nan 8.280 nan 0.000 0.523 435 T N 2.837 117.337 114.554 -0.091 0.000 2.863 435 T HA 0.380 4.730 4.350 -0.000 0.000 0.285 435 T C -2.730 172.113 174.700 0.237 0.000 1.009 435 T CA -1.608 60.608 62.100 0.193 0.000 0.989 435 T CB 2.490 71.547 68.868 0.315 0.000 1.004 435 T HN 0.129 nan 8.240 nan 0.000 0.455 436 P HA 0.069 nan 4.420 nan 0.000 0.274 436 P C 0.133 177.531 177.300 0.163 0.000 1.231 436 P CA -0.570 62.627 63.100 0.160 0.000 0.790 436 P CB 1.142 32.892 31.700 0.082 0.000 0.951 437 W N 3.557 124.852 121.300 -0.009 0.000 2.335 437 W HA -0.218 4.442 4.660 -0.000 0.000 0.311 437 W C 1.942 178.323 176.519 -0.231 0.000 1.213 437 W CA 1.215 58.444 57.345 -0.192 0.000 1.274 437 W CB -0.796 28.448 29.460 -0.360 0.000 1.148 437 W HN 0.290 nan 8.180 nan 0.000 0.498 438 I N 0.916 121.422 120.570 -0.106 0.000 2.423 438 I HA -0.288 3.881 4.170 -0.000 0.000 0.254 438 I C 1.466 177.316 176.117 -0.445 0.000 1.151 438 I CA 2.201 63.307 61.300 -0.324 0.000 1.421 438 I CB -0.432 37.560 38.000 -0.013 0.000 1.079 438 I HN 0.002 nan 8.210 nan 0.000 0.431 439 D N 0.508 120.741 120.400 -0.278 0.000 2.417 439 D HA 0.244 4.884 4.640 -0.000 0.000 0.207 439 D C 1.021 177.209 176.300 -0.187 0.000 1.075 439 D CA 0.486 54.351 54.000 -0.225 0.000 0.851 439 D CB 0.243 40.984 40.800 -0.099 0.000 0.976 439 D HN 0.355 nan 8.370 nan 0.000 0.505 440 A N 1.554 124.274 122.820 -0.167 0.000 2.981 440 A HA 0.093 4.412 4.320 -0.000 0.000 0.280 440 A C 1.250 178.806 177.584 -0.047 0.000 1.797 440 A CA -0.090 51.976 52.037 0.047 0.000 1.456 440 A CB -0.466 18.753 19.000 0.365 0.000 1.057 440 A HN 0.002 nan 8.150 nan 0.000 0.602 441 L N 0.668 121.830 121.223 -0.102 0.000 2.072 441 L HA 0.005 4.345 4.340 -0.000 0.000 0.205 441 L C 1.193 178.122 176.870 0.098 0.000 1.079 441 L CA 1.391 56.126 54.840 -0.176 0.000 0.752 441 L CB -0.455 41.471 42.059 -0.222 0.000 0.906 441 L HN 0.677 nan 8.230 nan 0.000 0.436 442 D N -0.067 120.435 120.400 0.169 0.000 2.351 442 D HA -0.004 4.636 4.640 -0.000 0.000 0.251 442 D C 0.167 176.675 176.300 0.347 0.000 1.137 442 D CA -0.042 54.107 54.000 0.248 0.000 0.879 442 D CB 1.059 41.977 40.800 0.198 0.000 1.181 442 D HN 0.271 nan 8.370 nan 0.000 0.448 443 D N 0.680 121.308 120.400 0.381 0.000 2.402 443 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 443 D C -0.040 176.380 176.300 0.201 0.000 1.128 443 D CA -0.390 53.839 54.000 0.381 0.000 0.833 443 D CB -0.511 40.602 40.800 0.521 0.000 0.971 443 D HN 0.179 nan 8.370 nan 0.000 0.503 444 S N 0.687 116.504 115.700 0.194 0.000 2.568 444 S HA 0.049 4.518 4.470 -0.000 0.000 0.282 444 S C 1.403 176.098 174.600 0.158 0.000 1.338 444 S CA -0.818 57.477 58.200 0.158 0.000 1.045 444 S CB 1.478 64.772 63.200 0.156 0.000 0.873 444 S HN 0.159 nan 8.310 nan 0.000 0.516 445 L N 1.809 123.124 121.223 0.153 0.000 2.042 445 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 445 L C 2.301 179.301 176.870 0.216 0.000 1.076 445 L CA 2.036 56.984 54.840 0.181 0.000 0.749 445 L CB -1.910 40.277 42.059 0.213 0.000 0.893 445 L HN 0.855 nan 8.230 nan 0.000 0.432 446 E N 1.107 121.419 120.200 0.186 0.000 2.058 446 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 446 E C 2.163 178.875 176.600 0.186 0.000 0.997 446 E CA 1.614 58.115 56.400 0.169 0.000 0.801 446 E CB -1.074 28.706 29.700 0.134 0.000 0.746 446 E HN 0.597 nan 8.360 nan 0.000 0.450 447 A N 0.701 123.646 122.820 0.208 0.000 1.930 447 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 447 A C 2.127 179.942 177.584 0.386 0.000 1.175 447 A CA 1.300 53.488 52.037 0.251 0.000 0.627 447 A CB -0.834 18.313 19.000 0.246 0.000 0.815 447 A HN 0.316 nan 8.150 nan 0.000 0.443 448 Y N 0.186 120.596 120.300 0.183 0.000 2.242 448 Y HA -0.033 4.517 4.550 -0.000 0.000 0.291 448 Y C 1.827 177.850 175.900 0.204 0.000 1.137 448 Y CA 1.619 59.801 58.100 0.137 0.000 1.181 448 Y CB -0.071 38.317 38.460 -0.119 0.000 0.989 448 Y HN 0.200 nan 8.280 nan 0.000 0.527 449 L N -0.290 121.072 121.223 0.231 0.000 2.509 449 L HA 0.010 4.350 4.340 -0.000 0.000 0.222 449 L C 1.656 178.584 176.870 0.096 0.000 1.123 449 L CA 0.468 55.378 54.840 0.117 0.000 0.856 449 L CB -0.554 41.602 42.059 0.162 0.000 0.985 449 L HN 0.211 nan 8.230 nan 0.000 0.456 450 S N -1.128 114.649 115.700 0.128 0.000 2.602 450 S HA 0.038 4.507 4.470 -0.000 0.000 0.257 450 S C 0.183 174.794 174.600 0.019 0.000 1.250 450 S CA -0.749 57.487 58.200 0.059 0.000 0.986 450 S CB 0.436 63.655 63.200 0.033 0.000 1.040 450 S HN 0.292 nan 8.310 nan 0.000 0.562 451 D N 0.000 120.351 120.400 -0.081 0.000 6.856 451 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 451 D CA 0.000 53.938 54.000 -0.103 0.000 0.868 451 D CB 0.000 40.704 40.800 -0.159 0.000 0.688 451 D HN 0.000 nan 8.370 nan 0.000 0.683