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 2xls_1_B DATA FIRST_RESID 6 DATA SEQUENCE MATRIAILGA GPSGMAQLRA FQSAQEKGAE IPELVCFEKQ ADWGGQWNYT DATA SEQUENCE WRTGLDENGE PVHSSMYRYL WSKGPKECLE FADYTFDEHF GKPIASYPPR DATA SEQUENCE EVLWDYIKGR VEKAGVRKYI RFNTAVRHVE FNEDSQTFTV TVQDHTTDTI DATA SEQUENCE YSAAFDYVVC CTGHFSTPYV PEFEGFEKFG GRILHAHDFR DALEFKDKTV DATA SEQUENCE LLVGSSYSAE DIGSQCYKYG AKKLISCYRT APMGYKWPEN WDERPNLVRV DATA SEQUENCE DTENAYFADG SSEKVDAIIL CTGYIHHFPF LNDDLRLVTN NRLWPLNLYK DATA SEQUENCE GVVWEDNPKF FYIGMQDQWY SFNMFDAQAW YARDVIMGRL PLPSKEEMKA DATA SEQUENCE DSMAWREKEL TLVTAEEMYT YQGDYIQNLI DMTDYPSFDI PATNKTFLEW DATA SEQUENCE KHHKKENIMT FRDHSYRSLM TGTMAPKHHT PWIDALDDSL EAYLSDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.298 176.300 -0.004 0.000 1.140 6 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 6 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 7 A N 0.816 123.644 122.820 0.012 0.000 1.933 7 A HA 0.068 4.387 4.320 -0.001 0.000 0.218 7 A C 0.855 178.451 177.584 0.021 0.000 1.175 7 A CA 1.987 54.033 52.037 0.014 0.000 0.628 7 A CB -0.924 18.089 19.000 0.022 0.000 0.814 7 A HN 0.867 nan 8.150 nan 0.000 0.444 8 T N -2.459 112.124 114.554 0.049 0.000 2.816 8 T HA 0.534 4.883 4.350 -0.001 0.000 0.282 8 T C -0.049 174.687 174.700 0.059 0.000 0.993 8 T CA -0.656 61.499 62.100 0.092 0.000 0.994 8 T CB 1.160 70.160 68.868 0.221 0.000 1.025 8 T HN 0.335 nan 8.240 nan 0.000 0.529 9 R N 0.673 121.240 120.500 0.112 0.000 2.502 9 R HA 0.511 4.850 4.340 -0.001 0.000 0.300 9 R C -1.182 175.287 176.300 0.282 0.000 0.984 9 R CA -0.803 55.367 56.100 0.117 0.000 0.882 9 R CB 0.874 31.193 30.300 0.032 0.000 1.180 9 R HN 0.546 nan 8.270 nan 0.000 0.444 10 I N 2.524 123.180 120.570 0.143 0.000 2.460 10 I HA 0.509 4.678 4.170 -0.001 0.000 0.298 10 I C 0.126 176.186 176.117 -0.095 0.000 0.989 10 I CA -1.065 60.265 61.300 0.049 0.000 1.173 10 I CB 1.547 39.410 38.000 -0.228 0.000 1.338 10 I HN 0.653 nan 8.210 nan 0.000 0.456 11 A N 7.044 129.625 122.820 -0.398 0.000 2.303 11 A HA 0.812 5.132 4.320 -0.001 0.000 0.320 11 A C -0.545 176.770 177.584 -0.448 0.000 1.192 11 A CA -0.451 51.139 52.037 -0.745 0.000 0.821 11 A CB 0.627 18.817 19.000 -1.349 0.000 1.188 11 A HN 0.619 nan 8.150 nan 0.000 0.492 12 I N 3.091 123.445 120.570 -0.359 0.000 2.362 12 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 12 I C -0.684 175.309 176.117 -0.206 0.000 0.994 12 I CA -0.280 60.861 61.300 -0.266 0.000 1.158 12 I CB 1.597 39.467 38.000 -0.216 0.000 1.315 12 I HN 0.500 nan 8.210 nan 0.000 0.451 13 L N 6.829 127.931 121.223 -0.202 0.000 2.264 13 L HA 0.749 5.089 4.340 -0.001 0.000 0.287 13 L C 0.432 177.234 176.870 -0.115 0.000 1.039 13 L CA -0.508 54.229 54.840 -0.172 0.000 0.829 13 L CB 0.613 42.503 42.059 -0.281 0.000 1.211 13 L HN 0.884 nan 8.230 nan 0.000 0.427 14 G N 2.549 111.294 108.800 -0.091 0.000 2.906 14 G HA2 0.145 4.105 3.960 -0.001 0.000 0.686 14 G HA3 0.145 4.105 3.960 -0.001 0.000 0.686 14 G C -0.408 174.470 174.900 -0.037 0.000 1.170 14 G CA -0.341 44.721 45.100 -0.064 0.000 0.775 14 G HN 0.845 nan 8.290 nan 0.000 0.630 15 A N 1.395 124.225 122.820 0.016 0.000 2.911 15 A HA 0.802 5.122 4.320 -0.001 0.000 0.304 15 A C 1.259 178.955 177.584 0.187 0.000 1.144 15 A CA 1.086 53.188 52.037 0.109 0.000 0.988 15 A CB -0.164 18.927 19.000 0.151 0.000 1.141 15 A HN 2.165 nan 8.150 nan 0.000 0.552 16 G N -0.035 108.836 108.800 0.118 0.000 2.508 16 G HA2 0.425 4.384 3.960 -0.001 0.000 0.278 16 G HA3 0.425 4.384 3.960 -0.001 0.000 0.278 16 G C -1.284 173.683 174.900 0.112 0.000 1.389 16 G CA -1.079 44.122 45.100 0.168 0.000 1.050 16 G HN 0.088 nan 8.290 nan 0.000 0.522 17 P HA -0.108 nan 4.420 nan 0.000 0.217 17 P C 2.058 179.415 177.300 0.094 0.000 1.151 17 P CA 1.864 65.007 63.100 0.072 0.000 0.849 17 P CB 0.131 31.957 31.700 0.212 0.000 0.787 18 S N -0.951 114.745 115.700 -0.007 0.000 2.377 18 S HA -0.009 4.461 4.470 -0.001 0.000 0.223 18 S C 2.242 176.829 174.600 -0.021 0.000 1.030 18 S CA 1.207 59.360 58.200 -0.078 0.000 0.970 18 S CB -1.433 61.593 63.200 -0.291 0.000 0.830 18 S HN 0.239 nan 8.310 nan 0.000 0.473 19 G N 2.236 111.023 108.800 -0.022 0.000 2.446 19 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 19 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 19 G C 1.404 176.296 174.900 -0.014 0.000 1.168 19 G CA 1.132 46.219 45.100 -0.022 0.000 0.771 19 G HN 0.415 nan 8.290 nan 0.000 0.551 20 M N 0.984 120.578 119.600 -0.011 0.000 2.108 20 M HA -0.003 4.476 4.480 -0.001 0.000 0.261 20 M C 2.975 179.217 176.300 -0.097 0.000 1.066 20 M CA 1.512 56.769 55.300 -0.072 0.000 1.107 20 M CB -0.258 32.220 32.600 -0.202 0.000 1.356 20 M HN 0.282 nan 8.290 nan 0.000 0.406 21 A N -0.470 122.323 122.820 -0.046 0.000 1.972 21 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 21 A C 2.069 179.647 177.584 -0.010 0.000 1.169 21 A CA 1.745 53.793 52.037 0.017 0.000 0.635 21 A CB -0.586 18.502 19.000 0.146 0.000 0.810 21 A HN 0.438 nan 8.150 nan 0.000 0.446 22 Q N -0.008 119.768 119.800 -0.039 0.000 2.046 22 Q HA -0.020 4.320 4.340 -0.001 0.000 0.200 22 Q C 1.892 177.846 176.000 -0.076 0.000 0.975 22 Q CA 1.556 57.305 55.803 -0.090 0.000 0.836 22 Q CB -0.503 28.198 28.738 -0.063 0.000 0.896 22 Q HN 0.653 nan 8.270 nan 0.000 0.428 23 L N 0.004 121.201 121.223 -0.043 0.000 2.012 23 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 23 L C 2.546 179.376 176.870 -0.066 0.000 1.073 23 L CA 1.602 56.427 54.840 -0.025 0.000 0.748 23 L CB -0.504 41.572 42.059 0.028 0.000 0.891 23 L HN 0.185 nan 8.230 nan 0.000 0.431 24 R N 0.768 121.199 120.500 -0.115 0.000 2.091 24 R HA -0.173 4.166 4.340 -0.001 0.000 0.238 24 R C 2.184 178.258 176.300 -0.376 0.000 1.136 24 R CA 1.832 57.834 56.100 -0.162 0.000 0.959 24 R CB -0.796 29.427 30.300 -0.128 0.000 0.856 24 R HN 0.337 nan 8.270 nan 0.000 0.437 25 A N -0.513 121.900 122.820 -0.679 0.000 1.908 25 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 25 A C 2.135 179.162 177.584 -0.928 0.000 1.181 25 A CA 1.636 52.808 52.037 -1.442 0.000 0.627 25 A CB -0.814 17.278 19.000 -1.513 0.000 0.818 25 A HN 0.391 nan 8.150 nan 0.000 0.445 26 F N -0.299 119.344 119.950 -0.511 0.000 2.146 26 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 26 F C 2.675 178.303 175.800 -0.285 0.000 1.096 26 F CA 1.640 59.409 58.000 -0.386 0.000 1.275 26 F CB -0.402 38.379 39.000 -0.367 0.000 1.008 26 F HN 0.261 nan 8.300 nan 0.000 0.480 27 Q N 0.429 120.199 119.800 -0.051 0.000 2.096 27 Q HA -0.173 4.167 4.340 -0.001 0.000 0.204 27 Q C 2.246 178.211 176.000 -0.059 0.000 0.982 27 Q CA 2.028 57.820 55.803 -0.019 0.000 0.850 27 Q CB -0.376 28.369 28.738 0.012 0.000 0.901 27 Q HN 0.325 nan 8.270 nan 0.000 0.422 28 S N 0.478 116.099 115.700 -0.133 0.000 2.383 28 S HA -0.131 4.339 4.470 -0.001 0.000 0.229 28 S C 1.921 176.472 174.600 -0.082 0.000 1.030 28 S CA 1.176 59.325 58.200 -0.085 0.000 1.002 28 S CB -0.287 62.873 63.200 -0.066 0.000 0.829 28 S HN 0.573 nan 8.310 nan 0.000 0.467 29 A N 1.095 123.819 122.820 -0.159 0.000 1.929 29 A HA -0.124 4.195 4.320 -0.001 0.000 0.216 29 A C 2.084 179.639 177.584 -0.048 0.000 1.176 29 A CA 1.485 53.451 52.037 -0.118 0.000 0.628 29 A CB -0.554 18.334 19.000 -0.185 0.000 0.816 29 A HN 0.605 nan 8.150 nan 0.000 0.444 30 Q N -0.400 119.380 119.800 -0.032 0.000 2.137 30 Q HA -0.190 4.149 4.340 -0.001 0.000 0.198 30 Q C 1.827 177.827 176.000 -0.002 0.000 0.960 30 Q CA 1.665 57.464 55.803 -0.006 0.000 0.847 30 Q CB -0.192 28.551 28.738 0.008 0.000 0.915 30 Q HN 0.559 nan 8.270 nan 0.000 0.448 31 E N 0.976 121.175 120.200 -0.003 0.000 2.267 31 E HA -0.146 4.204 4.350 -0.001 0.000 0.197 31 E C 0.780 177.384 176.600 0.007 0.000 0.998 31 E CA 1.189 57.591 56.400 0.004 0.000 0.830 31 E CB 0.132 29.836 29.700 0.006 0.000 0.751 31 E HN 0.302 nan 8.360 nan 0.000 0.491 32 K N -1.208 119.195 120.400 0.004 0.000 2.446 32 K HA 0.232 4.551 4.320 -0.001 0.000 0.203 32 K C 0.576 177.180 176.600 0.006 0.000 1.027 32 K CA 0.440 56.732 56.287 0.009 0.000 1.166 32 K CB 0.680 33.189 32.500 0.015 0.000 0.869 32 K HN 0.243 nan 8.250 nan 0.000 0.504 33 G N 0.993 109.795 108.800 0.003 0.000 2.159 33 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.227 33 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.227 33 G C 0.206 175.106 174.900 0.001 0.000 0.986 33 G CA -0.012 45.090 45.100 0.003 0.000 0.651 33 G HN 0.446 nan 8.290 nan 0.000 0.523 34 A N -0.272 122.546 122.820 -0.003 0.000 2.287 34 A HA 0.708 5.027 4.320 -0.001 0.000 0.273 34 A C 0.333 177.916 177.584 -0.002 0.000 1.091 34 A CA 0.035 52.070 52.037 -0.004 0.000 0.817 34 A CB 0.562 19.555 19.000 -0.012 0.000 1.069 34 A HN 0.399 nan 8.150 nan 0.000 0.492 35 E N 0.155 120.354 120.200 -0.002 0.000 2.174 35 E HA 0.488 4.837 4.350 -0.001 0.000 0.282 35 E C -0.687 175.910 176.600 -0.006 0.000 0.992 35 E CA -0.253 56.145 56.400 -0.004 0.000 0.803 35 E CB 0.773 30.471 29.700 -0.004 0.000 1.090 35 E HN 0.562 nan 8.360 nan 0.000 0.396 36 I N 0.786 121.345 120.570 -0.019 0.000 2.863 36 I HA 0.653 4.822 4.170 -0.001 0.000 0.311 36 I C -2.502 173.544 176.117 -0.120 0.000 1.026 36 I CA -2.866 58.410 61.300 -0.039 0.000 1.077 36 I CB 1.313 39.302 38.000 -0.019 0.000 1.262 36 I HN 0.262 nan 8.210 nan 0.000 0.461 37 P HA 0.138 nan 4.420 nan 0.000 0.274 37 P C -0.899 176.236 177.300 -0.274 0.000 1.260 37 P CA -0.285 62.678 63.100 -0.228 0.000 0.793 37 P CB 0.385 31.906 31.700 -0.298 0.000 1.048 38 E N 0.071 120.165 120.200 -0.177 0.000 2.354 38 E HA 0.258 4.607 4.350 -0.001 0.000 0.269 38 E C -0.590 175.865 176.600 -0.241 0.000 1.036 38 E CA -0.192 56.114 56.400 -0.157 0.000 0.876 38 E CB 0.285 29.946 29.700 -0.065 0.000 1.009 38 E HN 0.286 nan 8.360 nan 0.000 0.416 39 L N 2.653 123.690 121.223 -0.309 0.000 2.365 39 L HA 0.555 4.895 4.340 -0.001 0.000 0.273 39 L C -0.806 175.946 176.870 -0.197 0.000 1.000 39 L CA -1.029 53.565 54.840 -0.410 0.000 0.819 39 L CB 1.833 43.383 42.059 -0.848 0.000 1.284 39 L HN 0.217 nan 8.230 nan 0.000 0.418 40 V N 1.340 121.141 119.914 -0.188 0.000 2.577 40 V HA 0.363 4.483 4.120 -0.001 0.000 0.303 40 V C -0.672 175.123 176.094 -0.500 0.000 1.042 40 V CA -0.631 61.499 62.300 -0.284 0.000 0.872 40 V CB 2.149 33.858 31.823 -0.189 0.000 0.998 40 V HN 0.931 nan 8.190 nan 0.000 0.423 41 C N 6.048 125.041 119.300 -0.511 0.000 2.382 41 C HA 0.817 5.276 4.460 -0.001 0.000 0.327 41 C C -0.750 173.860 174.990 -0.634 0.000 1.250 41 C CA -0.566 58.166 59.018 -0.477 0.000 1.707 41 C CB 0.091 27.666 27.740 -0.274 0.000 2.272 41 C HN 0.691 nan 8.230 nan 0.000 0.506 42 F N 3.697 123.499 119.950 -0.247 0.000 2.436 42 F HA 0.603 5.129 4.527 -0.001 0.000 0.340 42 F C 0.178 175.833 175.800 -0.242 0.000 1.113 42 F CA -0.198 57.658 58.000 -0.240 0.000 1.022 42 F CB 1.540 40.392 39.000 -0.245 0.000 1.128 42 F HN 0.624 nan 8.300 nan 0.000 0.466 43 E N 2.152 122.315 120.200 -0.061 0.000 2.275 43 E HA 0.316 4.666 4.350 -0.001 0.000 0.270 43 E C -0.198 176.435 176.600 0.055 0.000 0.882 43 E CA -0.781 55.587 56.400 -0.054 0.000 0.758 43 E CB 1.419 31.025 29.700 -0.157 0.000 1.195 43 E HN 0.591 nan 8.360 nan 0.000 0.419 44 K N 2.633 123.069 120.400 0.060 0.000 2.305 44 K HA 0.150 4.469 4.320 -0.001 0.000 0.199 44 K C 0.378 177.060 176.600 0.137 0.000 1.047 44 K CA 0.260 56.610 56.287 0.105 0.000 0.976 44 K CB 0.247 32.798 32.500 0.085 0.000 0.765 44 K HN 0.436 nan 8.250 nan 0.000 0.474 45 Q N 0.200 120.086 119.800 0.144 0.000 2.316 45 Q HA 0.299 4.639 4.340 -0.001 0.000 0.215 45 Q C 0.713 176.858 176.000 0.242 0.000 1.020 45 Q CA -0.053 55.844 55.803 0.157 0.000 0.970 45 Q CB 0.990 29.813 28.738 0.143 0.000 1.187 45 Q HN 0.312 nan 8.270 nan 0.000 0.546 46 A N 0.272 123.174 122.820 0.137 0.000 2.218 46 A HA 0.033 4.352 4.320 -0.001 0.000 0.209 46 A C -0.050 177.402 177.584 -0.220 0.000 1.168 46 A CA 0.599 52.660 52.037 0.041 0.000 0.804 46 A CB 0.273 19.276 19.000 0.006 0.000 0.834 46 A HN 0.635 nan 8.150 nan 0.000 0.482 47 D N -2.158 118.216 120.400 -0.044 0.000 2.583 47 D HA 0.466 5.106 4.640 -0.001 0.000 0.248 47 D C -0.725 175.828 176.300 0.423 0.000 1.209 47 D CA -0.584 53.319 54.000 -0.163 0.000 0.848 47 D CB 0.859 41.717 40.800 0.096 0.000 1.431 47 D HN 0.158 nan 8.370 nan 0.000 0.436 48 W N 1.142 122.669 121.300 0.377 0.000 2.030 48 W HA 0.622 5.281 4.660 -0.001 0.000 0.371 48 W C 0.893 177.709 176.519 0.495 0.000 1.456 48 W CA -0.410 57.215 57.345 0.467 0.000 1.570 48 W CB -0.991 28.721 29.460 0.420 0.000 1.249 48 W HN 0.725 nan 8.180 nan 0.000 0.677 49 G N -1.487 107.673 108.800 0.601 0.000 2.284 49 G HA2 0.240 4.200 3.960 -0.001 0.000 0.201 49 G HA3 0.240 4.200 3.960 -0.001 0.000 0.201 49 G C 1.103 176.272 174.900 0.449 0.000 0.998 49 G CA 0.861 46.290 45.100 0.549 0.000 0.651 49 G HN 2.103 nan 8.290 nan 0.000 0.489 50 G N 0.160 109.164 108.800 0.341 0.000 2.543 50 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.286 50 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.286 50 G C 1.052 176.121 174.900 0.281 0.000 1.153 50 G CA 1.302 46.571 45.100 0.282 0.000 0.968 50 G HN 1.000 nan 8.290 nan 0.000 0.544 51 Q N -0.132 119.827 119.800 0.264 0.000 2.124 51 Q HA -0.088 4.252 4.340 -0.001 0.000 0.202 51 Q C 2.503 178.398 176.000 -0.175 0.000 0.977 51 Q CA 2.425 58.217 55.803 -0.018 0.000 0.850 51 Q CB -0.191 28.404 28.738 -0.239 0.000 0.901 51 Q HN 0.745 nan 8.270 nan 0.000 0.429 52 W N 1.154 122.474 121.300 0.033 0.000 2.825 52 W HA -0.019 4.640 4.660 -0.001 0.000 0.243 52 W C 0.713 176.888 176.519 -0.573 0.000 1.293 52 W CA -0.251 57.027 57.345 -0.111 0.000 1.403 52 W CB -0.233 29.273 29.460 0.078 0.000 1.134 52 W HN 0.020 nan 8.180 nan 0.000 0.666 53 N N 1.113 119.619 118.700 -0.323 0.000 2.439 53 N HA -0.027 4.713 4.740 -0.001 0.000 0.243 53 N C -0.880 174.439 175.510 -0.318 0.000 1.088 53 N CA -0.714 51.972 53.050 -0.607 0.000 0.940 53 N CB -0.186 38.187 38.487 -0.190 0.000 1.180 53 N HN 0.099 nan 8.380 nan 0.000 0.505 54 Y N 2.843 122.887 120.300 -0.425 0.000 2.397 54 Y HA 0.330 4.880 4.550 -0.001 0.000 0.335 54 Y C 0.233 176.047 175.900 -0.145 0.000 1.213 54 Y CA 0.346 58.313 58.100 -0.222 0.000 1.391 54 Y CB 0.772 39.138 38.460 -0.158 0.000 1.293 54 Y HN 0.378 nan 8.280 nan 0.000 0.557 55 T N 6.918 120.865 114.554 -1.011 0.000 2.912 55 T HA 0.169 4.518 4.350 -0.001 0.000 0.299 55 T C 0.309 174.417 174.700 -0.986 0.000 1.052 55 T CA -0.577 61.064 62.100 -0.766 0.000 0.996 55 T CB 0.328 68.877 68.868 -0.532 0.000 1.070 55 T HN 0.873 nan 8.240 nan 0.000 0.465 56 W N 4.150 125.181 121.300 -0.448 0.000 2.678 56 W HA 0.179 4.838 4.660 -0.001 0.000 0.256 56 W C 0.321 176.721 176.519 -0.199 0.000 1.280 56 W CA -0.522 56.678 57.345 -0.242 0.000 1.345 56 W CB -0.517 28.921 29.460 -0.036 0.000 1.118 56 W HN 0.423 nan 8.180 nan 0.000 0.629 57 R N 1.342 121.279 120.500 -0.938 0.000 2.694 57 R HA 0.325 4.664 4.340 -0.001 0.000 0.268 57 R C -0.398 175.661 176.300 -0.401 0.000 1.061 57 R CA 0.540 56.094 56.100 -0.909 0.000 1.133 57 R CB 0.783 30.472 30.300 -1.018 0.000 1.020 57 R HN -0.255 nan 8.270 nan 0.000 0.475 58 T N -0.036 114.371 114.554 -0.245 0.000 2.952 58 T HA 0.509 4.859 4.350 -0.001 0.000 0.305 58 T C 0.274 174.943 174.700 -0.053 0.000 1.064 58 T CA 0.482 62.514 62.100 -0.112 0.000 1.008 58 T CB 1.746 70.602 68.868 -0.020 0.000 1.078 58 T HN 0.852 nan 8.240 nan 0.000 0.459 59 G N 3.190 111.999 108.800 0.014 0.000 3.226 59 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.270 59 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.270 59 G C -1.279 173.641 174.900 0.033 0.000 1.592 59 G CA -0.310 44.819 45.100 0.048 0.000 1.055 59 G HN 0.731 nan 8.290 nan 0.000 0.582 60 L N 3.031 124.251 121.223 -0.005 0.000 2.322 60 L HA 0.591 4.931 4.340 -0.001 0.000 0.281 60 L C 0.509 177.337 176.870 -0.070 0.000 1.014 60 L CA -0.421 54.408 54.840 -0.018 0.000 0.815 60 L CB 1.290 43.344 42.059 -0.009 0.000 1.247 60 L HN 0.881 nan 8.230 nan 0.000 0.421 61 D N 2.160 122.509 120.400 -0.085 0.000 2.356 61 D HA -0.014 4.626 4.640 -0.001 0.000 0.258 61 D C 0.925 177.148 176.300 -0.129 0.000 1.279 61 D CA 0.010 53.924 54.000 -0.144 0.000 1.016 61 D CB 0.390 41.114 40.800 -0.128 0.000 1.107 61 D HN 0.629 nan 8.370 nan 0.000 0.544 62 E N -0.191 119.928 120.200 -0.135 0.000 2.274 62 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 62 E C 0.605 177.136 176.600 -0.115 0.000 0.996 62 E CA 0.845 57.189 56.400 -0.093 0.000 0.840 62 E CB -0.683 28.986 29.700 -0.053 0.000 0.772 62 E HN 0.580 nan 8.360 nan 0.000 0.491 63 N N 0.111 118.688 118.700 -0.204 0.000 2.336 63 N HA 0.133 4.872 4.740 -0.001 0.000 0.189 63 N C 0.862 176.197 175.510 -0.292 0.000 1.113 63 N CA 0.461 53.282 53.050 -0.383 0.000 0.858 63 N CB 0.822 38.792 38.487 -0.862 0.000 0.970 63 N HN 0.387 nan 8.380 nan 0.000 0.471 64 G N 0.317 109.026 108.800 -0.153 0.000 2.176 64 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.232 64 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.232 64 G C -0.214 174.666 174.900 -0.033 0.000 0.986 64 G CA -0.316 44.742 45.100 -0.070 0.000 0.643 64 G HN 0.182 nan 8.290 nan 0.000 0.522 65 E N 1.127 121.300 120.200 -0.046 0.000 2.373 65 E HA 0.384 4.734 4.350 -0.001 0.000 0.263 65 E C -2.399 174.219 176.600 0.031 0.000 1.073 65 E CA -2.057 54.358 56.400 0.025 0.000 0.894 65 E CB 0.350 30.081 29.700 0.051 0.000 1.008 65 E HN 0.122 nan 8.360 nan 0.000 0.420 66 P HA -0.050 nan 4.420 nan 0.000 0.265 66 P C -0.258 177.100 177.300 0.097 0.000 1.193 66 P CA 0.126 63.274 63.100 0.080 0.000 0.765 66 P CB 0.385 32.145 31.700 0.100 0.000 0.823 67 V N 3.589 123.555 119.914 0.086 0.000 2.599 67 V HA -0.100 4.020 4.120 -0.001 0.000 0.300 67 V C 1.713 177.918 176.094 0.183 0.000 1.034 67 V CA 0.843 63.184 62.300 0.068 0.000 1.115 67 V CB 0.221 32.026 31.823 -0.030 0.000 0.934 67 V HN 0.706 nan 8.190 nan 0.000 0.485 68 H N 2.797 121.895 119.070 0.047 0.000 2.388 68 H HA 0.135 4.691 4.556 -0.001 0.000 0.304 68 H C 1.656 177.040 175.328 0.093 0.000 1.049 68 H CA 1.238 57.343 56.048 0.094 0.000 1.371 68 H CB 0.308 30.105 29.762 0.058 0.000 1.436 68 H HN 0.635 nan 8.280 nan 0.000 0.544 69 S N -0.376 115.331 115.700 0.012 0.000 2.533 69 S HA 0.055 4.525 4.470 -0.001 0.000 0.282 69 S C 0.946 175.410 174.600 -0.226 0.000 1.304 69 S CA 0.084 58.217 58.200 -0.111 0.000 1.063 69 S CB 0.675 63.790 63.200 -0.143 0.000 0.881 69 S HN 0.474 nan 8.310 nan 0.000 0.493 70 S N 4.325 119.934 115.700 -0.152 0.000 2.556 70 S HA 0.245 4.715 4.470 -0.001 0.000 0.216 70 S C 0.638 175.239 174.600 0.002 0.000 0.970 70 S CA -0.109 58.062 58.200 -0.048 0.000 0.912 70 S CB -0.074 63.215 63.200 0.149 0.000 0.790 70 S HN 0.696 nan 8.310 nan 0.000 0.504 71 M N 2.076 121.600 119.600 -0.127 0.000 2.245 71 M HA 0.228 4.707 4.480 -0.001 0.000 0.330 71 M C -0.370 175.938 176.300 0.014 0.000 1.098 71 M CA 0.179 55.357 55.300 -0.203 0.000 1.172 71 M CB 0.303 32.742 32.600 -0.268 0.000 1.467 71 M HN 0.296 nan 8.290 nan 0.000 0.454 72 Y N -1.185 119.239 120.300 0.207 0.000 2.633 72 Y HA 0.678 5.228 4.550 -0.001 0.000 0.339 72 Y C -0.280 175.636 175.900 0.027 0.000 1.045 72 Y CA -1.774 56.440 58.100 0.190 0.000 1.098 72 Y CB 0.457 39.002 38.460 0.143 0.000 1.296 72 Y HN 0.396 nan 8.280 nan 0.000 0.494 73 R N 0.617 121.061 120.500 -0.093 0.000 2.623 73 R HA -0.006 4.333 4.340 -0.001 0.000 0.271 73 R C -0.891 175.165 176.300 -0.407 0.000 1.043 73 R CA 0.256 55.953 56.100 -0.673 0.000 1.083 73 R CB -0.585 28.884 30.300 -1.384 0.000 0.974 73 R HN 1.059 nan 8.270 nan 0.000 0.436 74 Y N -2.921 117.487 120.300 0.180 0.000 4.936 74 Y HA -0.263 4.287 4.550 -0.001 0.000 0.260 74 Y C 0.497 176.775 175.900 0.629 0.000 0.928 74 Y CA -0.043 58.288 58.100 0.385 0.000 1.869 74 Y CB -2.351 36.235 38.460 0.210 0.000 1.344 74 Y HN 0.606 nan 8.280 nan 0.000 0.521 75 L N 0.901 122.473 121.223 0.582 0.000 2.453 75 L HA 0.288 4.628 4.340 -0.001 0.000 0.272 75 L C -0.033 177.291 176.870 0.757 0.000 1.182 75 L CA 0.162 55.314 54.840 0.519 0.000 0.858 75 L CB 0.286 42.306 42.059 -0.066 0.000 1.120 75 L HN 0.171 nan 8.230 nan 0.000 0.474 76 W N 2.561 124.064 121.300 0.338 0.000 2.967 76 W HA 0.436 5.096 4.660 -0.001 0.000 0.342 76 W C 0.118 176.819 176.519 0.303 0.000 1.162 76 W CA -1.078 56.439 57.345 0.286 0.000 1.085 76 W CB 0.873 30.508 29.460 0.292 0.000 1.460 76 W HN 0.509 nan 8.180 nan 0.000 0.584 77 S N 1.178 117.194 115.700 0.527 0.000 2.558 77 S HA -0.046 4.424 4.470 -0.001 0.000 0.287 77 S C 1.057 175.941 174.600 0.472 0.000 1.321 77 S CA 0.604 59.043 58.200 0.399 0.000 1.048 77 S CB 0.466 63.781 63.200 0.192 0.000 0.844 77 S HN 0.574 nan 8.310 nan 0.000 0.512 78 K N 2.817 123.406 120.400 0.316 0.000 2.354 78 K HA 0.357 4.677 4.320 -0.001 0.000 0.194 78 K C 0.760 177.596 176.600 0.393 0.000 1.045 78 K CA 0.214 56.746 56.287 0.410 0.000 1.026 78 K CB 0.100 32.584 32.500 -0.027 0.000 0.866 78 K HN 0.540 nan 8.250 nan 0.000 0.530 79 G N 1.293 110.034 108.800 -0.098 0.000 2.658 79 G HA2 0.451 4.411 3.960 -0.001 0.000 0.292 79 G HA3 0.451 4.411 3.960 -0.001 0.000 0.292 79 G C -3.026 171.387 174.900 -0.811 0.000 1.320 79 G CA -2.098 42.522 45.100 -0.801 0.000 0.933 79 G HN -0.167 nan 8.290 nan 0.000 0.476 80 P HA 0.024 nan 4.420 nan 0.000 0.260 80 P C 0.795 177.606 177.300 -0.814 0.000 1.172 80 P CA 0.102 62.523 63.100 -1.132 0.000 0.760 80 P CB 0.803 31.718 31.700 -1.309 0.000 0.773 81 K N 3.106 123.100 120.400 -0.676 0.000 2.281 81 K HA -0.207 4.112 4.320 -0.001 0.000 0.203 81 K C 0.897 177.248 176.600 -0.415 0.000 1.046 81 K CA 1.592 57.567 56.287 -0.520 0.000 0.938 81 K CB -0.251 31.851 32.500 -0.664 0.000 0.737 81 K HN 0.134 nan 8.250 nan 0.000 0.458 82 E N 0.538 120.465 120.200 -0.454 0.000 2.265 82 E HA -0.090 4.260 4.350 -0.001 0.000 0.196 82 E C 1.478 177.881 176.600 -0.328 0.000 0.996 82 E CA 0.982 57.201 56.400 -0.302 0.000 0.832 82 E CB -0.228 29.322 29.700 -0.250 0.000 0.756 82 E HN 0.395 nan 8.360 nan 0.000 0.491 83 C N -0.086 118.898 119.300 -0.527 0.000 2.563 83 C HA 0.171 4.631 4.460 -0.001 0.000 0.268 83 C C 1.845 176.595 174.990 -0.400 0.000 1.365 83 C CA -0.129 58.514 59.018 -0.625 0.000 1.754 83 C CB -0.657 26.365 27.740 -1.198 0.000 1.932 83 C HN 0.481 nan 8.230 nan 0.000 0.536 84 L N -0.648 120.361 121.223 -0.357 0.000 2.959 84 L HA 0.416 4.755 4.340 -0.001 0.000 0.259 84 L C 0.391 177.114 176.870 -0.245 0.000 1.185 84 L CA 0.165 54.807 54.840 -0.330 0.000 0.998 84 L CB -0.526 41.172 42.059 -0.602 0.000 1.337 84 L HN 0.164 nan 8.230 nan 0.000 0.555 85 E N 1.410 121.504 120.200 -0.177 0.000 2.442 85 E HA 0.103 4.452 4.350 -0.001 0.000 0.262 85 E C -0.896 175.546 176.600 -0.263 0.000 1.004 85 E CA -0.347 55.922 56.400 -0.218 0.000 0.928 85 E CB 0.560 30.228 29.700 -0.054 0.000 0.937 85 E HN 0.263 nan 8.360 nan 0.000 0.446 86 F N 1.923 121.875 119.950 0.003 0.000 2.443 86 F HA 0.200 4.726 4.527 -0.001 0.000 0.353 86 F C 1.190 176.917 175.800 -0.121 0.000 1.101 86 F CA -0.173 57.807 58.000 -0.033 0.000 1.226 86 F CB 0.929 39.922 39.000 -0.011 0.000 1.140 86 F HN 0.585 nan 8.300 nan 0.000 0.557 87 A N 1.739 124.557 122.820 -0.003 0.000 2.119 87 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 87 A C 1.636 179.119 177.584 -0.169 0.000 1.153 87 A CA 1.353 53.275 52.037 -0.192 0.000 0.692 87 A CB -0.650 18.133 19.000 -0.363 0.000 0.799 87 A HN 0.762 nan 8.150 nan 0.000 0.458 88 D N -3.381 116.956 120.400 -0.105 0.000 2.398 88 D HA 0.055 4.694 4.640 -0.001 0.000 0.210 88 D C -0.402 175.973 176.300 0.126 0.000 1.094 88 D CA -0.092 53.879 54.000 -0.049 0.000 0.839 88 D CB -0.065 40.681 40.800 -0.090 0.000 0.963 88 D HN 0.307 nan 8.370 nan 0.000 0.506 89 Y N 1.791 122.104 120.300 0.022 0.000 2.441 89 Y HA 0.213 4.763 4.550 -0.001 0.000 0.345 89 Y C -0.426 175.556 175.900 0.137 0.000 1.129 89 Y CA -0.995 57.133 58.100 0.045 0.000 1.333 89 Y CB 0.338 38.769 38.460 -0.048 0.000 1.104 89 Y HN -0.084 nan 8.280 nan 0.000 0.551 90 T N -0.699 113.796 114.554 -0.099 0.000 2.813 90 T HA 0.137 4.487 4.350 -0.001 0.000 0.297 90 T C 1.044 175.684 174.700 -0.100 0.000 1.036 90 T CA -0.141 61.920 62.100 -0.066 0.000 1.044 90 T CB 0.608 69.469 68.868 -0.011 0.000 0.993 90 T HN 0.365 nan 8.240 nan 0.000 0.535 91 F N 0.583 120.535 119.950 0.003 0.000 2.216 91 F HA 0.010 4.537 4.527 -0.001 0.000 0.300 91 F C 2.195 178.070 175.800 0.126 0.000 1.085 91 F CA 1.225 59.233 58.000 0.014 0.000 1.326 91 F CB -0.554 38.389 39.000 -0.095 0.000 1.027 91 F HN 0.566 nan 8.300 nan 0.000 0.497 92 D N -0.063 120.467 120.400 0.217 0.000 2.084 92 D HA -0.204 4.436 4.640 -0.001 0.000 0.194 92 D C 2.181 178.520 176.300 0.065 0.000 0.990 92 D CA 1.386 55.468 54.000 0.138 0.000 0.826 92 D CB -0.519 40.329 40.800 0.079 0.000 0.971 92 D HN 0.358 nan 8.370 nan 0.000 0.453 93 E N -0.491 119.687 120.200 -0.036 0.000 2.097 93 E HA -0.285 4.065 4.350 -0.001 0.000 0.196 93 E C 2.011 178.505 176.600 -0.177 0.000 1.000 93 E CA 1.308 57.628 56.400 -0.134 0.000 0.804 93 E CB -0.054 29.490 29.700 -0.260 0.000 0.740 93 E HN 0.379 nan 8.360 nan 0.000 0.454 94 H N -1.682 117.189 119.070 -0.331 0.000 2.395 94 H HA -0.040 4.516 4.556 -0.001 0.000 0.299 94 H C 1.185 176.342 175.328 -0.285 0.000 1.070 94 H CA 1.867 57.698 56.048 -0.361 0.000 1.356 94 H CB 0.050 29.588 29.762 -0.374 0.000 1.401 94 H HN 0.175 nan 8.280 nan 0.000 0.524 95 F N -1.113 118.877 119.950 0.068 0.000 2.717 95 F HA 0.274 4.800 4.527 -0.001 0.000 0.295 95 F C 2.098 177.904 175.800 0.009 0.000 1.117 95 F CA 0.677 58.709 58.000 0.054 0.000 1.361 95 F CB 0.524 39.624 39.000 0.168 0.000 1.112 95 F HN 0.367 nan 8.300 nan 0.000 0.594 96 G N 1.242 110.134 108.800 0.152 0.000 2.189 96 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.267 96 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.267 96 G C 0.246 175.204 174.900 0.097 0.000 0.975 96 G CA 0.796 45.948 45.100 0.087 0.000 0.644 96 G HN 0.545 nan 8.290 nan 0.000 0.537 97 K N -1.641 118.841 120.400 0.137 0.000 2.607 97 K HA 0.664 4.983 4.320 -0.001 0.000 0.287 97 K C -3.484 173.160 176.600 0.073 0.000 0.996 97 K CA -2.044 54.293 56.287 0.084 0.000 0.876 97 K CB 1.117 33.655 32.500 0.064 0.000 1.496 97 K HN -0.042 nan 8.250 nan 0.000 0.415 98 P HA 0.254 nan 4.420 nan 0.000 0.271 98 P C -0.835 176.425 177.300 -0.067 0.000 1.218 98 P CA -0.348 62.743 63.100 -0.015 0.000 0.780 98 P CB 0.402 32.091 31.700 -0.017 0.000 0.901 99 I N -1.652 118.839 120.570 -0.132 0.000 3.074 99 I HA 0.835 5.004 4.170 -0.001 0.000 0.310 99 I C -0.390 175.638 176.117 -0.148 0.000 1.153 99 I CA -1.694 59.501 61.300 -0.175 0.000 0.993 99 I CB 1.982 39.811 38.000 -0.286 0.000 1.237 99 I HN 0.242 nan 8.210 nan 0.000 0.443 100 A N 2.252 125.018 122.820 -0.090 0.000 2.387 100 A HA 0.304 4.623 4.320 -0.001 0.000 0.251 100 A C 1.016 178.586 177.584 -0.024 0.000 1.113 100 A CA 0.259 52.293 52.037 -0.004 0.000 0.794 100 A CB 0.062 19.094 19.000 0.053 0.000 1.069 100 A HN 0.829 nan 8.150 nan 0.000 0.506 101 S N -1.393 114.342 115.700 0.058 0.000 2.528 101 S HA 0.122 4.592 4.470 -0.001 0.000 0.219 101 S C -0.631 173.805 174.600 -0.274 0.000 0.985 101 S CA 0.775 58.920 58.200 -0.091 0.000 0.914 101 S CB -0.259 63.001 63.200 0.099 0.000 0.776 101 S HN 0.531 nan 8.310 nan 0.000 0.526 102 Y N 1.301 121.638 120.300 0.061 0.000 2.662 102 Y HA 0.395 4.944 4.550 -0.001 0.000 0.358 102 Y C -2.854 173.033 175.900 -0.022 0.000 1.041 102 Y CA -2.894 55.263 58.100 0.095 0.000 1.184 102 Y CB 0.493 39.108 38.460 0.259 0.000 1.114 102 Y HN 0.059 nan 8.280 nan 0.000 0.650 103 P HA 0.186 nan 4.420 nan 0.000 0.274 103 P C -2.559 174.369 177.300 -0.621 0.000 1.237 103 P CA -1.417 61.192 63.100 -0.818 0.000 0.793 103 P CB 0.641 31.963 31.700 -0.629 0.000 0.977 104 P HA 0.221 nan 4.420 nan 0.000 0.277 104 P C 1.096 178.365 177.300 -0.051 0.000 1.271 104 P CA -0.440 62.316 63.100 -0.574 0.000 0.795 104 P CB 0.557 31.821 31.700 -0.727 0.000 1.101 105 R N 0.897 121.503 120.500 0.178 0.000 2.115 105 R HA -0.242 4.098 4.340 -0.001 0.000 0.239 105 R C 1.880 178.420 176.300 0.400 0.000 1.133 105 R CA 2.098 58.435 56.100 0.396 0.000 0.935 105 R CB -0.652 29.800 30.300 0.253 0.000 0.853 105 R HN 0.528 nan 8.270 nan 0.000 0.433 106 E N -0.385 119.983 120.200 0.280 0.000 2.209 106 E HA -0.164 4.186 4.350 -0.001 0.000 0.196 106 E C 1.828 178.649 176.600 0.368 0.000 0.993 106 E CA 1.358 57.993 56.400 0.391 0.000 0.819 106 E CB 0.185 30.058 29.700 0.288 0.000 0.745 106 E HN 0.243 nan 8.360 nan 0.000 0.477 107 V N 0.761 120.796 119.914 0.201 0.000 2.407 107 V HA -0.194 3.926 4.120 -0.001 0.000 0.245 107 V C 2.294 178.582 176.094 0.324 0.000 1.041 107 V CA 1.015 63.442 62.300 0.211 0.000 1.040 107 V CB -0.257 31.495 31.823 -0.118 0.000 0.671 107 V HN 0.319 nan 8.190 nan 0.000 0.455 108 L N -1.403 119.959 121.223 0.233 0.000 2.093 108 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 108 L C 2.362 179.343 176.870 0.185 0.000 1.085 108 L CA 1.750 56.700 54.840 0.184 0.000 0.755 108 L CB -0.471 41.546 42.059 -0.070 0.000 0.904 108 L HN 0.533 nan 8.230 nan 0.000 0.435 109 W N 1.706 123.049 121.300 0.072 0.000 2.335 109 W HA -0.286 4.373 4.660 -0.001 0.000 0.311 109 W C 2.175 178.718 176.519 0.041 0.000 1.213 109 W CA 1.947 59.343 57.345 0.084 0.000 1.274 109 W CB -0.565 29.042 29.460 0.245 0.000 1.148 109 W HN 0.233 nan 8.180 nan 0.000 0.498 110 D N -1.939 118.535 120.400 0.123 0.000 2.149 110 D HA -0.295 4.345 4.640 -0.001 0.000 0.198 110 D C 2.104 178.283 176.300 -0.201 0.000 0.990 110 D CA 1.712 55.677 54.000 -0.059 0.000 0.839 110 D CB -0.533 40.374 40.800 0.179 0.000 0.948 110 D HN 0.200 nan 8.370 nan 0.000 0.460 111 Y N 1.253 121.362 120.300 -0.319 0.000 2.200 111 Y HA -0.089 4.461 4.550 -0.001 0.000 0.290 111 Y C 1.898 177.549 175.900 -0.415 0.000 1.137 111 Y CA 1.637 59.334 58.100 -0.672 0.000 1.163 111 Y CB -0.485 37.853 38.460 -0.203 0.000 0.988 111 Y HN 0.181 nan 8.280 nan 0.000 0.518 112 I N -2.028 118.303 120.570 -0.399 0.000 2.617 112 I HA -0.089 4.080 4.170 -0.001 0.000 0.256 112 I C 2.033 177.793 176.117 -0.596 0.000 1.167 112 I CA 1.190 62.204 61.300 -0.477 0.000 1.469 112 I CB -0.500 37.254 38.000 -0.411 0.000 1.098 112 I HN -0.009 nan 8.210 nan 0.000 0.436 113 K N 1.871 121.923 120.400 -0.581 0.000 2.057 113 K HA -0.010 4.309 4.320 -0.001 0.000 0.206 113 K C 2.288 178.568 176.600 -0.533 0.000 1.050 113 K CA 1.383 57.243 56.287 -0.711 0.000 0.935 113 K CB -0.520 31.626 32.500 -0.589 0.000 0.715 113 K HN 0.539 nan 8.250 nan 0.000 0.439 114 G N 1.783 110.356 108.800 -0.378 0.000 2.556 114 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.220 114 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.220 114 G C 1.499 176.092 174.900 -0.512 0.000 1.156 114 G CA 1.236 46.236 45.100 -0.166 0.000 0.766 114 G HN 0.286 nan 8.290 nan 0.000 0.583 115 R N 0.148 120.062 120.500 -0.977 0.000 2.075 115 R HA -0.029 4.311 4.340 -0.001 0.000 0.232 115 R C 2.742 178.590 176.300 -0.753 0.000 1.126 115 R CA 1.735 57.016 56.100 -1.365 0.000 0.963 115 R CB -0.249 29.201 30.300 -1.417 0.000 0.858 115 R HN 0.410 nan 8.270 nan 0.000 0.435 116 V N -2.176 117.351 119.914 -0.646 0.000 2.951 116 V HA 0.014 4.133 4.120 -0.001 0.000 0.255 116 V C 1.504 177.508 176.094 -0.149 0.000 1.088 116 V CA 1.196 63.236 62.300 -0.433 0.000 1.109 116 V CB -0.243 31.188 31.823 -0.653 0.000 0.724 116 V HN 0.230 nan 8.190 nan 0.000 0.471 117 E N 1.029 121.138 120.200 -0.152 0.000 2.072 117 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 117 E C 2.220 178.805 176.600 -0.025 0.000 0.985 117 E CA 1.398 57.821 56.400 0.038 0.000 0.801 117 E CB -0.180 29.541 29.700 0.035 0.000 0.750 117 E HN 0.657 nan 8.360 nan 0.000 0.452 118 K N 0.663 120.992 120.400 -0.119 0.000 2.097 118 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 118 K C 1.980 178.535 176.600 -0.074 0.000 1.050 118 K CA 1.100 57.335 56.287 -0.086 0.000 0.938 118 K CB -0.022 32.411 32.500 -0.110 0.000 0.718 118 K HN 0.083 nan 8.250 nan 0.000 0.442 119 A N 0.445 123.199 122.820 -0.111 0.000 2.066 119 A HA 0.107 4.427 4.320 -0.001 0.000 0.218 119 A C 1.411 178.991 177.584 -0.007 0.000 1.157 119 A CA 1.110 53.108 52.037 -0.066 0.000 0.670 119 A CB -0.552 18.390 19.000 -0.097 0.000 0.804 119 A HN 0.563 nan 8.150 nan 0.000 0.453 120 G N -0.972 107.835 108.800 0.013 0.000 2.176 120 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.252 120 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.252 120 G C 0.792 175.701 174.900 0.015 0.000 1.024 120 G CA 0.921 46.030 45.100 0.016 0.000 0.755 120 G HN 1.569 nan 8.290 nan 0.000 0.507 121 V N -2.323 117.660 119.914 0.115 0.000 3.649 121 V HA 0.352 4.471 4.120 -0.001 0.000 0.275 121 V C 2.204 178.399 176.094 0.167 0.000 1.281 121 V CA 1.473 63.884 62.300 0.185 0.000 1.143 121 V CB -0.120 31.880 31.823 0.295 0.000 0.892 121 V HN 0.423 nan 8.190 nan 0.000 0.441 122 R N 2.369 122.948 120.500 0.132 0.000 2.127 122 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 122 R C 2.332 178.559 176.300 -0.122 0.000 1.134 122 R CA 2.014 58.078 56.100 -0.059 0.000 0.975 122 R CB -0.198 29.925 30.300 -0.295 0.000 0.865 122 R HN 0.804 nan 8.270 nan 0.000 0.447 123 K N -0.965 119.305 120.400 -0.217 0.000 2.281 123 K HA -0.186 4.133 4.320 -0.001 0.000 0.203 123 K C 0.905 177.310 176.600 -0.325 0.000 1.046 123 K CA 1.500 57.607 56.287 -0.299 0.000 0.938 123 K CB -0.289 31.973 32.500 -0.396 0.000 0.737 123 K HN 0.260 nan 8.250 nan 0.000 0.458 124 Y N 1.374 121.613 120.300 -0.101 0.000 2.583 124 Y HA 0.235 4.784 4.550 -0.001 0.000 0.293 124 Y C 0.779 176.535 175.900 -0.239 0.000 1.157 124 Y CA -0.249 57.760 58.100 -0.153 0.000 1.315 124 Y CB 0.006 38.379 38.460 -0.145 0.000 1.021 124 Y HN -0.041 nan 8.280 nan 0.000 0.536 125 I N 0.823 121.302 120.570 -0.151 0.000 2.392 125 I HA 0.272 4.441 4.170 -0.001 0.000 0.295 125 I C 0.013 175.893 176.117 -0.394 0.000 0.985 125 I CA -0.622 60.442 61.300 -0.393 0.000 1.221 125 I CB 1.305 38.885 38.000 -0.700 0.000 1.366 125 I HN -0.166 nan 8.210 nan 0.000 0.467 126 R N 5.714 125.970 120.500 -0.408 0.000 2.233 126 R HA 0.412 4.751 4.340 -0.001 0.000 0.334 126 R C -1.029 175.168 176.300 -0.171 0.000 1.037 126 R CA -0.485 55.502 56.100 -0.189 0.000 0.920 126 R CB 0.667 30.924 30.300 -0.071 0.000 1.137 126 R HN 0.354 nan 8.270 nan 0.000 0.492 127 F N 1.250 121.200 119.950 0.001 0.000 2.378 127 F HA 0.110 4.636 4.527 -0.001 0.000 0.319 127 F C 1.734 177.569 175.800 0.058 0.000 1.155 127 F CA -0.180 57.828 58.000 0.014 0.000 1.157 127 F CB 0.495 39.475 39.000 -0.033 0.000 1.252 127 F HN 0.586 nan 8.300 nan 0.000 0.550 128 N N 0.384 119.264 118.700 0.300 0.000 2.725 128 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 128 N C -1.048 174.583 175.510 0.203 0.000 1.103 128 N CA 0.565 53.753 53.050 0.230 0.000 0.707 128 N CB -0.552 38.058 38.487 0.204 0.000 1.043 128 N HN 0.555 nan 8.380 nan 0.000 0.553 129 T N 0.363 115.009 114.554 0.154 0.000 2.840 129 T HA 0.605 4.955 4.350 -0.001 0.000 0.287 129 T C -0.362 174.349 174.700 0.018 0.000 0.991 129 T CA -0.164 61.979 62.100 0.072 0.000 0.964 129 T CB 1.681 70.645 68.868 0.161 0.000 0.954 129 T HN 0.343 nan 8.240 nan 0.000 0.438 130 A N 3.253 126.036 122.820 -0.062 0.000 2.292 130 A HA 0.712 5.032 4.320 -0.001 0.000 0.319 130 A C 0.106 177.560 177.584 -0.216 0.000 1.206 130 A CA -0.587 51.412 52.037 -0.064 0.000 0.835 130 A CB 0.551 19.592 19.000 0.068 0.000 1.164 130 A HN 0.698 nan 8.150 nan 0.000 0.505 131 V N 4.387 124.122 119.914 -0.298 0.000 2.521 131 V HA 0.100 4.219 4.120 -0.001 0.000 0.286 131 V C 1.219 177.184 176.094 -0.216 0.000 1.034 131 V CA 0.145 62.173 62.300 -0.453 0.000 1.045 131 V CB 0.525 31.892 31.823 -0.761 0.000 0.974 131 V HN 1.025 nan 8.190 nan 0.000 0.480 132 R N 1.718 122.134 120.500 -0.140 0.000 2.142 132 R HA 0.211 4.551 4.340 -0.001 0.000 0.204 132 R C 0.105 176.524 176.300 0.198 0.000 1.059 132 R CA 0.356 56.477 56.100 0.036 0.000 1.055 132 R CB 0.300 30.593 30.300 -0.011 0.000 0.976 132 R HN 0.750 nan 8.270 nan 0.000 0.483 133 H N -0.585 118.501 119.070 0.026 0.000 2.974 133 H HA 0.413 4.968 4.556 -0.001 0.000 0.366 133 H C -1.641 173.738 175.328 0.085 0.000 1.155 133 H CA -0.840 55.263 56.048 0.092 0.000 1.186 133 H CB 1.688 31.478 29.762 0.046 0.000 1.799 133 H HN -0.262 nan 8.280 nan 0.000 0.541 134 V N 4.348 124.339 119.914 0.127 0.000 2.487 134 V HA 0.431 4.550 4.120 -0.001 0.000 0.298 134 V C -0.178 175.868 176.094 -0.079 0.000 1.028 134 V CA -0.714 61.623 62.300 0.061 0.000 0.860 134 V CB 1.730 33.678 31.823 0.207 0.000 0.991 134 V HN 0.730 nan 8.190 nan 0.000 0.427 135 E N 2.705 122.884 120.200 -0.035 0.000 2.288 135 E HA 0.544 4.893 4.350 -0.001 0.000 0.268 135 E C -1.711 174.999 176.600 0.184 0.000 0.885 135 E CA -0.739 55.646 56.400 -0.024 0.000 0.767 135 E CB 2.980 32.574 29.700 -0.178 0.000 1.220 135 E HN 0.534 nan 8.360 nan 0.000 0.427 136 F N 2.907 122.820 119.950 -0.060 0.000 2.427 136 F HA 0.337 4.864 4.527 -0.001 0.000 0.346 136 F C -0.573 175.105 175.800 -0.203 0.000 1.120 136 F CA -0.930 56.906 58.000 -0.273 0.000 1.033 136 F CB 0.805 39.592 39.000 -0.354 0.000 1.126 136 F HN 0.281 nan 8.300 nan 0.000 0.462 137 N N 6.666 124.874 118.700 -0.821 0.000 2.426 137 N HA 0.069 4.809 4.740 -0.001 0.000 0.257 137 N C 0.652 175.625 175.510 -0.895 0.000 1.002 137 N CA -0.358 52.315 53.050 -0.629 0.000 0.942 137 N CB 1.507 39.767 38.487 -0.378 0.000 1.112 137 N HN 0.651 nan 8.380 nan 0.000 0.499 138 E N 1.769 121.636 120.200 -0.553 0.000 2.085 138 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 138 E C 1.003 177.442 176.600 -0.268 0.000 0.994 138 E CA 1.500 57.684 56.400 -0.359 0.000 0.801 138 E CB 0.058 29.680 29.700 -0.131 0.000 0.743 138 E HN 0.675 nan 8.360 nan 0.000 0.453 139 D N 0.190 120.457 120.400 -0.222 0.000 2.117 139 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 139 D C 1.800 177.999 176.300 -0.169 0.000 0.982 139 D CA 1.755 55.661 54.000 -0.157 0.000 0.828 139 D CB -0.619 40.109 40.800 -0.120 0.000 0.967 139 D HN 0.140 nan 8.370 nan 0.000 0.464 140 S N -1.519 114.045 115.700 -0.227 0.000 2.517 140 S HA 0.006 4.475 4.470 -0.001 0.000 0.214 140 S C 0.594 175.058 174.600 -0.227 0.000 0.991 140 S CA -0.226 57.858 58.200 -0.193 0.000 0.906 140 S CB -0.093 63.004 63.200 -0.172 0.000 0.789 140 S HN 0.136 nan 8.310 nan 0.000 0.513 141 Q N 1.577 121.150 119.800 -0.378 0.000 2.468 141 Q HA -0.139 4.200 4.340 -0.001 0.000 0.289 141 Q C -0.136 175.721 176.000 -0.238 0.000 1.299 141 Q CA 1.356 56.955 55.803 -0.341 0.000 0.838 141 Q CB -2.768 25.929 28.738 -0.069 0.000 1.195 141 Q HN 0.927 nan 8.270 nan 0.000 0.456 142 T N -3.626 110.682 114.554 -0.411 0.000 2.887 142 T HA 0.821 5.171 4.350 -0.001 0.000 0.292 142 T C -0.271 174.281 174.700 -0.246 0.000 1.087 142 T CA -0.827 61.174 62.100 -0.165 0.000 1.009 142 T CB 1.525 70.343 68.868 -0.084 0.000 1.203 142 T HN 0.093 nan 8.240 nan 0.000 0.518 143 F N 0.426 120.494 119.950 0.197 0.000 2.458 143 F HA 0.585 5.111 4.527 -0.000 0.000 0.330 143 F C 0.794 176.692 175.800 0.162 0.000 1.082 143 F CA -0.734 57.405 58.000 0.232 0.000 0.995 143 F CB 2.166 41.345 39.000 0.299 0.000 1.170 143 F HN 0.529 nan 8.300 nan 0.000 0.478 144 T N 2.714 117.431 114.554 0.271 0.000 2.758 144 T HA 0.494 4.844 4.350 -0.001 0.000 0.285 144 T C -0.591 174.216 174.700 0.179 0.000 0.981 144 T CA -0.542 61.667 62.100 0.183 0.000 0.965 144 T CB 1.144 70.047 68.868 0.058 0.000 0.927 144 T HN 0.234 nan 8.240 nan 0.000 0.448 145 V N 4.276 124.327 119.914 0.229 0.000 2.398 145 V HA 0.443 4.562 4.120 -0.001 0.000 0.286 145 V C 0.333 176.395 176.094 -0.054 0.000 1.026 145 V CA -0.578 61.759 62.300 0.063 0.000 0.868 145 V CB 1.701 33.547 31.823 0.037 0.000 0.982 145 V HN 0.943 nan 8.190 nan 0.000 0.443 146 T N 5.056 119.533 114.554 -0.128 0.000 2.794 146 T HA 0.682 5.032 4.350 -0.001 0.000 0.280 146 T C -0.313 174.172 174.700 -0.358 0.000 0.987 146 T CA -0.415 61.575 62.100 -0.184 0.000 0.993 146 T CB 1.557 70.400 68.868 -0.042 0.000 0.939 146 T HN 0.704 nan 8.240 nan 0.000 0.449 147 V N 1.437 121.017 119.914 -0.556 0.000 3.040 147 V HA 0.711 4.831 4.120 -0.001 0.000 0.312 147 V C -1.012 174.770 176.094 -0.520 0.000 1.115 147 V CA -1.264 60.660 62.300 -0.626 0.000 0.998 147 V CB 2.100 33.365 31.823 -0.930 0.000 1.042 147 V HN 0.827 nan 8.190 nan 0.000 0.433 148 Q N 1.497 121.058 119.800 -0.399 0.000 2.348 148 Q HA 0.368 4.708 4.340 -0.001 0.000 0.265 148 Q C -1.251 174.503 176.000 -0.410 0.000 0.998 148 Q CA -0.470 55.103 55.803 -0.383 0.000 0.831 148 Q CB 1.502 29.993 28.738 -0.412 0.000 1.251 148 Q HN 0.938 nan 8.270 nan 0.000 0.456 149 D N 2.244 122.511 120.400 -0.222 0.000 2.339 149 D HA 0.055 4.694 4.640 -0.001 0.000 0.241 149 D C 0.327 176.557 176.300 -0.116 0.000 1.183 149 D CA 0.023 53.982 54.000 -0.068 0.000 0.859 149 D CB 0.737 41.637 40.800 0.167 0.000 1.067 149 D HN 0.665 nan 8.370 nan 0.000 0.484 150 H N 2.288 121.401 119.070 0.072 0.000 2.535 150 H HA 0.002 4.558 4.556 -0.001 0.000 0.273 150 H C 1.353 176.718 175.328 0.062 0.000 0.983 150 H CA 0.665 56.748 56.048 0.058 0.000 1.238 150 H CB 0.364 30.155 29.762 0.048 0.000 1.412 150 H HN 0.405 nan 8.280 nan 0.000 0.562 151 T N 0.152 114.804 114.554 0.164 0.000 2.737 151 T HA -0.111 4.239 4.350 -0.001 0.000 0.265 151 T C 2.037 176.793 174.700 0.094 0.000 1.038 151 T CA 2.096 64.266 62.100 0.118 0.000 1.144 151 T CB -0.201 68.729 68.868 0.103 0.000 0.866 151 T HN 0.548 nan 8.240 nan 0.000 0.434 152 T N -1.345 113.261 114.554 0.088 0.000 3.060 152 T HA 0.189 4.539 4.350 -0.001 0.000 0.249 152 T C 0.518 175.259 174.700 0.069 0.000 1.079 152 T CA 0.388 62.531 62.100 0.070 0.000 1.013 152 T CB -0.114 68.792 68.868 0.064 0.000 0.975 152 T HN 0.214 nan 8.240 nan 0.000 0.518 153 D N 2.081 122.527 120.400 0.076 0.000 2.723 153 D HA -0.137 4.503 4.640 -0.001 0.000 0.236 153 D C -0.131 176.196 176.300 0.045 0.000 1.138 153 D CA 1.252 55.292 54.000 0.067 0.000 0.676 153 D CB -1.402 39.447 40.800 0.083 0.000 1.069 153 D HN 0.793 nan 8.370 nan 0.000 0.430 154 T N -2.054 112.528 114.554 0.047 0.000 2.908 154 T HA 0.756 5.105 4.350 -0.001 0.000 0.290 154 T C 0.457 175.190 174.700 0.055 0.000 1.034 154 T CA -1.039 61.103 62.100 0.071 0.000 1.010 154 T CB 1.936 70.874 68.868 0.118 0.000 1.068 154 T HN 0.152 nan 8.240 nan 0.000 0.481 155 I N 2.935 123.532 120.570 0.045 0.000 2.406 155 I HA 0.550 4.720 4.170 -0.001 0.000 0.290 155 I C -0.988 175.166 176.117 0.062 0.000 0.999 155 I CA -1.129 60.150 61.300 -0.035 0.000 1.124 155 I CB 1.362 39.338 38.000 -0.040 0.000 1.289 155 I HN 0.873 nan 8.210 nan 0.000 0.441 156 Y N 3.374 123.658 120.300 -0.027 0.000 2.644 156 Y HA 0.806 5.356 4.550 -0.001 0.000 0.338 156 Y C -0.827 175.069 175.900 -0.006 0.000 1.119 156 Y CA -1.120 56.976 58.100 -0.007 0.000 1.060 156 Y CB 1.187 39.652 38.460 0.008 0.000 1.294 156 Y HN 0.489 nan 8.280 nan 0.000 0.472 157 S N 0.523 116.354 115.700 0.218 0.000 2.634 157 S HA 1.010 5.480 4.470 -0.001 0.000 0.296 157 S C -0.972 173.768 174.600 0.234 0.000 1.104 157 S CA -0.505 57.777 58.200 0.137 0.000 0.920 157 S CB 1.885 65.127 63.200 0.071 0.000 1.111 157 S HN 1.452 nan 8.310 nan 0.000 0.493 158 A N 0.243 123.186 122.820 0.205 0.000 2.572 158 A HA 0.908 5.227 4.320 -0.001 0.000 0.295 158 A C -0.811 176.753 177.584 -0.034 0.000 1.072 158 A CA -0.682 51.405 52.037 0.084 0.000 0.691 158 A CB 1.153 20.242 19.000 0.148 0.000 1.291 158 A HN 1.515 nan 8.150 nan 0.000 0.404 159 A N 0.626 123.287 122.820 -0.265 0.000 2.301 159 A HA 0.845 5.165 4.320 -0.001 0.000 0.312 159 A C -1.001 176.290 177.584 -0.488 0.000 1.182 159 A CA -0.169 51.756 52.037 -0.186 0.000 0.826 159 A CB 0.009 18.936 19.000 -0.121 0.000 1.134 159 A HN 0.787 nan 8.150 nan 0.000 0.501 160 F N -0.023 120.018 119.950 0.152 0.000 2.603 160 F HA 0.372 4.899 4.527 -0.001 0.000 0.317 160 F C 0.788 176.720 175.800 0.219 0.000 1.066 160 F CA -0.623 57.473 58.000 0.160 0.000 0.941 160 F CB 2.204 41.295 39.000 0.150 0.000 1.291 160 F HN 0.646 nan 8.300 nan 0.000 0.472 161 D N 0.098 120.702 120.400 0.340 0.000 2.277 161 D HA 0.011 4.650 4.640 -0.001 0.000 0.209 161 D C -0.591 175.667 176.300 -0.070 0.000 0.970 161 D CA 1.378 55.436 54.000 0.096 0.000 0.874 161 D CB 0.466 41.253 40.800 -0.021 0.000 0.982 161 D HN 0.279 nan 8.370 nan 0.000 0.504 162 Y N -0.640 119.873 120.300 0.354 0.000 2.581 162 Y HA 0.429 4.979 4.550 -0.001 0.000 0.345 162 Y C -0.365 175.440 175.900 -0.158 0.000 1.036 162 Y CA -1.012 57.213 58.100 0.208 0.000 1.042 162 Y CB 2.192 40.779 38.460 0.211 0.000 1.289 162 Y HN -0.431 nan 8.280 nan 0.000 0.471 163 V N 2.488 122.203 119.914 -0.332 0.000 2.638 163 V HA 0.525 4.645 4.120 -0.001 0.000 0.306 163 V C -1.138 174.556 176.094 -0.667 0.000 1.052 163 V CA -0.901 61.008 62.300 -0.651 0.000 0.885 163 V CB 1.927 33.123 31.823 -1.044 0.000 0.999 163 V HN 0.516 nan 8.190 nan 0.000 0.424 164 V N 3.535 123.154 119.914 -0.491 0.000 2.384 164 V HA 0.339 4.459 4.120 -0.001 0.000 0.287 164 V C 0.032 175.854 176.094 -0.453 0.000 1.020 164 V CA -0.519 61.537 62.300 -0.407 0.000 0.850 164 V CB 1.558 33.244 31.823 -0.229 0.000 0.987 164 V HN 1.021 nan 8.190 nan 0.000 0.436 165 C N 6.160 125.137 119.300 -0.537 0.000 2.285 165 C HA 0.553 5.012 4.460 -0.001 0.000 0.335 165 C C 0.755 175.708 174.990 -0.061 0.000 1.267 165 C CA -0.222 58.608 59.018 -0.314 0.000 1.762 165 C CB -0.969 26.517 27.740 -0.423 0.000 2.365 165 C HN 0.993 nan 8.230 nan 0.000 0.527 166 C N 4.918 124.216 119.300 -0.003 0.000 2.955 166 C HA 0.246 4.706 4.460 -0.001 0.000 0.229 166 C C 1.617 176.656 174.990 0.082 0.000 1.842 166 C CA -0.147 58.889 59.018 0.030 0.000 1.539 166 C CB -1.577 26.142 27.740 -0.036 0.000 2.869 166 C HN 0.995 nan 8.230 nan 0.000 0.503 167 T N -2.278 112.404 114.554 0.213 0.000 3.069 167 T HA 0.482 4.832 4.350 -0.001 0.000 0.252 167 T C 0.932 175.785 174.700 0.254 0.000 1.053 167 T CA 0.762 63.001 62.100 0.231 0.000 0.964 167 T CB 0.324 69.420 68.868 0.380 0.000 1.005 167 T HN 1.204 nan 8.240 nan 0.000 0.532 168 G N 2.101 111.026 108.800 0.208 0.000 2.746 168 G HA2 -0.036 3.924 3.960 -0.001 0.000 0.685 168 G HA3 -0.036 3.924 3.960 -0.001 0.000 0.685 168 G C -0.221 174.644 174.900 -0.058 0.000 1.350 168 G CA -0.061 45.086 45.100 0.077 0.000 0.837 168 G HN 1.159 nan 8.290 nan 0.000 0.564 169 H N -2.765 116.025 119.070 -0.467 0.000 2.865 169 H HA 0.590 5.146 4.556 -0.001 0.000 0.247 169 H C 0.144 175.037 175.328 -0.726 0.000 1.181 169 H CA -0.401 55.204 56.048 -0.738 0.000 0.975 169 H CB 0.143 29.158 29.762 -1.245 0.000 1.899 169 H HN 0.399 nan 8.280 nan 0.000 0.651 170 F N 0.841 120.470 119.950 -0.534 0.000 2.850 170 F HA 0.432 4.958 4.527 -0.001 0.000 0.329 170 F C 0.662 175.758 175.800 -1.173 0.000 1.182 170 F CA -0.468 56.979 58.000 -0.922 0.000 1.270 170 F CB 1.068 39.603 39.000 -0.775 0.000 0.979 170 F HN 0.222 nan 8.300 nan 0.000 0.506 171 S N -1.900 113.507 115.700 -0.488 0.000 2.649 171 S HA 0.099 4.568 4.470 -0.001 0.000 0.246 171 S C 0.653 175.094 174.600 -0.265 0.000 1.057 171 S CA 0.009 57.986 58.200 -0.372 0.000 1.051 171 S CB 0.645 63.552 63.200 -0.487 0.000 1.018 171 S HN 0.101 nan 8.310 nan 0.000 0.569 172 T N 4.943 119.449 114.554 -0.080 0.000 2.770 172 T HA 0.419 4.769 4.350 -0.001 0.000 0.297 172 T C -2.912 171.780 174.700 -0.013 0.000 0.997 172 T CA -1.575 60.452 62.100 -0.122 0.000 0.949 172 T CB 1.340 70.127 68.868 -0.136 0.000 0.941 172 T HN -0.040 nan 8.240 nan 0.000 0.457 173 P HA 0.084 nan 4.420 nan 0.000 0.268 173 P C -1.084 176.055 177.300 -0.268 0.000 1.205 173 P CA -0.450 62.297 63.100 -0.589 0.000 0.771 173 P CB 0.279 31.398 31.700 -0.969 0.000 0.858 174 Y N 3.814 123.940 120.300 -0.291 0.000 2.341 174 Y HA 0.450 5.000 4.550 -0.001 0.000 0.340 174 Y C -0.964 174.925 175.900 -0.019 0.000 0.997 174 Y CA -0.818 57.225 58.100 -0.093 0.000 1.149 174 Y CB 0.693 39.156 38.460 0.004 0.000 1.171 174 Y HN 0.048 nan 8.280 nan 0.000 0.494 175 V N 9.309 128.927 119.914 -0.493 0.000 2.327 175 V HA 0.338 4.457 4.120 -0.001 0.000 0.272 175 V C -2.165 173.696 176.094 -0.387 0.000 1.019 175 V CA -1.421 60.704 62.300 -0.292 0.000 0.814 175 V CB 0.710 32.473 31.823 -0.100 0.000 1.040 175 V HN 0.735 nan 8.190 nan 0.000 0.440 176 P HA 0.381 nan 4.420 nan 0.000 0.277 176 P C -0.511 176.676 177.300 -0.189 0.000 1.240 176 P CA -0.350 62.513 63.100 -0.396 0.000 0.798 176 P CB 1.579 33.033 31.700 -0.411 0.000 0.979 177 E N 0.834 120.862 120.200 -0.287 0.000 2.249 177 E HA 0.411 4.760 4.350 -0.001 0.000 0.280 177 E C -1.151 175.040 176.600 -0.681 0.000 1.016 177 E CA -0.482 55.756 56.400 -0.271 0.000 0.830 177 E CB 0.467 30.061 29.700 -0.177 0.000 1.081 177 E HN 0.260 nan 8.360 nan 0.000 0.395 178 F N 1.458 120.813 119.950 -0.991 0.000 2.538 178 F HA 0.229 4.755 4.527 -0.001 0.000 0.325 178 F C 0.595 175.924 175.800 -0.785 0.000 1.066 178 F CA -0.882 56.574 58.000 -0.906 0.000 0.946 178 F CB 1.484 39.822 39.000 -1.103 0.000 1.199 178 F HN 0.388 nan 8.300 nan 0.000 0.473 179 E N 0.852 120.897 120.200 -0.258 0.000 2.529 179 E HA 0.199 4.549 4.350 -0.001 0.000 0.259 179 E C 0.924 177.463 176.600 -0.102 0.000 0.966 179 E CA 1.134 57.436 56.400 -0.164 0.000 0.937 179 E CB 0.377 30.012 29.700 -0.109 0.000 0.923 179 E HN 0.919 nan 8.360 nan 0.000 0.468 180 G N 4.544 113.333 108.800 -0.019 0.000 2.148 180 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.254 180 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.254 180 G C 0.504 175.558 174.900 0.255 0.000 0.981 180 G CA 0.237 45.392 45.100 0.092 0.000 0.670 180 G HN 0.573 nan 8.290 nan 0.000 0.528 181 F N 1.760 121.740 119.950 0.051 0.000 2.202 181 F HA -0.043 4.484 4.527 -0.001 0.000 0.301 181 F C 2.626 178.485 175.800 0.098 0.000 1.082 181 F CA 1.502 59.539 58.000 0.061 0.000 1.313 181 F CB -0.267 38.758 39.000 0.043 0.000 1.024 181 F HN 0.594 nan 8.300 nan 0.000 0.495 182 E N 1.501 121.862 120.200 0.268 0.000 2.472 182 E HA -0.209 4.141 4.350 -0.001 0.000 0.200 182 E C 1.195 177.880 176.600 0.142 0.000 1.046 182 E CA 1.151 57.651 56.400 0.167 0.000 0.871 182 E CB -0.516 29.251 29.700 0.112 0.000 0.806 182 E HN 0.570 nan 8.360 nan 0.000 0.533 183 K N -0.679 119.828 120.400 0.178 0.000 2.477 183 K HA 0.126 4.446 4.320 -0.001 0.000 0.208 183 K C 0.270 176.977 176.600 0.179 0.000 1.117 183 K CA -0.675 55.697 56.287 0.142 0.000 1.039 183 K CB -0.261 32.304 32.500 0.108 0.000 0.937 183 K HN -0.053 nan 8.250 nan 0.000 0.570 184 F N 2.275 122.268 119.950 0.070 0.000 2.595 184 F HA 0.257 4.783 4.527 -0.001 0.000 0.359 184 F C 1.266 177.071 175.800 0.008 0.000 1.147 184 F CA 1.001 59.025 58.000 0.039 0.000 1.341 184 F CB 1.264 40.278 39.000 0.023 0.000 1.104 184 F HN 0.134 nan 8.300 nan 0.000 0.603 185 G N 3.080 111.422 108.800 -0.763 0.000 3.062 185 G HA2 0.307 4.267 3.960 -0.001 0.000 0.228 185 G HA3 0.307 4.267 3.960 -0.001 0.000 0.228 185 G C 0.539 175.091 174.900 -0.581 0.000 1.094 185 G CA 0.319 45.127 45.100 -0.487 0.000 0.782 185 G HN 1.033 nan 8.290 nan 0.000 0.541 186 G N -0.289 107.799 108.800 -1.186 0.000 2.525 186 G HA2 0.460 4.419 3.960 -0.001 0.000 0.287 186 G HA3 0.460 4.419 3.960 -0.001 0.000 0.287 186 G C -0.365 174.522 174.900 -0.022 0.000 1.350 186 G CA -0.838 43.957 45.100 -0.509 0.000 1.039 186 G HN 0.244 nan 8.290 nan 0.000 0.513 187 R N -0.719 119.874 120.500 0.156 0.000 2.357 187 R HA 0.412 4.752 4.340 -0.001 0.000 0.296 187 R C -0.486 175.909 176.300 0.158 0.000 1.052 187 R CA -0.312 55.883 56.100 0.159 0.000 0.988 187 R CB 0.428 30.836 30.300 0.181 0.000 1.025 187 R HN 0.360 nan 8.270 nan 0.000 0.469 188 I N 6.549 127.140 120.570 0.034 0.000 2.404 188 I HA 0.370 4.539 4.170 -0.001 0.000 0.293 188 I C -0.362 175.718 176.117 -0.061 0.000 0.992 188 I CA -0.866 60.346 61.300 -0.146 0.000 1.149 188 I CB 1.457 39.218 38.000 -0.398 0.000 1.315 188 I HN 0.510 nan 8.210 nan 0.000 0.446 189 L N 2.666 123.855 121.223 -0.056 0.000 2.491 189 L HA 0.644 4.984 4.340 -0.001 0.000 0.254 189 L C -0.919 175.975 176.870 0.040 0.000 1.048 189 L CA -0.878 53.986 54.840 0.041 0.000 0.855 189 L CB 2.079 44.210 42.059 0.121 0.000 1.466 189 L HN 0.490 nan 8.230 nan 0.000 0.409 190 H N 0.439 119.525 119.070 0.026 0.000 2.525 190 H HA 0.505 5.061 4.556 -0.001 0.000 0.340 190 H C 0.693 176.068 175.328 0.079 0.000 1.168 190 H CA 0.196 56.254 56.048 0.018 0.000 1.247 190 H CB 2.482 32.258 29.762 0.022 0.000 1.568 190 H HN 0.954 nan 8.280 nan 0.000 0.536 191 A N 2.850 125.463 122.820 -0.345 0.000 2.093 191 A HA -0.278 4.041 4.320 -0.001 0.000 0.222 191 A C 1.955 179.759 177.584 0.366 0.000 1.162 191 A CA 2.118 54.128 52.037 -0.046 0.000 0.655 191 A CB -1.004 17.885 19.000 -0.185 0.000 0.805 191 A HN 0.915 nan 8.150 nan 0.000 0.461 192 H N 0.065 119.450 119.070 0.525 0.000 2.457 192 H HA -0.063 4.492 4.556 -0.001 0.000 0.294 192 H C 0.553 176.056 175.328 0.293 0.000 1.064 192 H CA 1.753 58.080 56.048 0.466 0.000 1.330 192 H CB 0.089 30.116 29.762 0.441 0.000 1.395 192 H HN 0.444 nan 8.280 nan 0.000 0.541 193 D N -0.560 120.003 120.400 0.271 0.000 2.363 193 D HA -0.022 4.617 4.640 -0.001 0.000 0.214 193 D C -0.388 176.038 176.300 0.209 0.000 1.093 193 D CA -0.142 53.948 54.000 0.150 0.000 0.837 193 D CB -0.292 40.614 40.800 0.177 0.000 0.948 193 D HN 0.246 nan 8.370 nan 0.000 0.507 194 F N 2.328 122.346 119.950 0.113 0.000 2.445 194 F HA 0.184 4.710 4.527 -0.001 0.000 0.359 194 F C 1.081 176.985 175.800 0.174 0.000 1.101 194 F CA -0.150 57.930 58.000 0.132 0.000 1.177 194 F CB 0.735 39.758 39.000 0.039 0.000 1.110 194 F HN -0.345 nan 8.300 nan 0.000 0.522 195 R N 2.232 122.478 120.500 -0.424 0.000 2.081 195 R HA 0.153 4.493 4.340 -0.001 0.000 0.158 195 R C -0.534 175.491 176.300 -0.459 0.000 1.886 195 R CA 0.062 56.008 56.100 -0.256 0.000 1.479 195 R CB -0.627 29.632 30.300 -0.068 0.000 1.254 195 R HN 0.504 nan 8.270 nan 0.000 0.475 196 D N 1.043 121.186 120.400 -0.427 0.000 2.317 196 D HA 0.295 4.935 4.640 -0.001 0.000 0.234 196 D C 0.554 176.641 176.300 -0.355 0.000 1.112 196 D CA -0.035 53.733 54.000 -0.386 0.000 0.840 196 D CB 1.916 42.589 40.800 -0.212 0.000 1.078 196 D HN 0.250 nan 8.370 nan 0.000 0.486 197 A N 4.315 127.046 122.820 -0.149 0.000 2.019 197 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 197 A C 2.175 179.855 177.584 0.160 0.000 1.164 197 A CA 0.846 53.009 52.037 0.211 0.000 0.644 197 A CB -0.334 18.887 19.000 0.370 0.000 0.805 197 A HN 0.727 nan 8.150 nan 0.000 0.449 198 L N -0.482 120.777 121.223 0.060 0.000 2.549 198 L HA -0.136 4.204 4.340 -0.001 0.000 0.229 198 L C 2.362 179.183 176.870 -0.082 0.000 1.158 198 L CA 1.140 56.008 54.840 0.046 0.000 0.842 198 L CB -0.343 41.752 42.059 0.060 0.000 0.952 198 L HN 0.587 nan 8.230 nan 0.000 0.452 199 E N 0.470 120.510 120.200 -0.268 0.000 2.347 199 E HA -0.168 4.181 4.350 -0.001 0.000 0.196 199 E C 0.894 177.132 176.600 -0.603 0.000 1.008 199 E CA 0.863 56.959 56.400 -0.506 0.000 0.852 199 E CB 0.216 29.459 29.700 -0.761 0.000 0.783 199 E HN 0.477 nan 8.360 nan 0.000 0.505 200 F N 0.844 120.835 119.950 0.069 0.000 2.668 200 F HA 0.302 4.828 4.527 -0.001 0.000 0.301 200 F C 0.537 176.367 175.800 0.051 0.000 1.106 200 F CA -0.403 57.635 58.000 0.064 0.000 1.289 200 F CB 0.248 39.301 39.000 0.088 0.000 1.006 200 F HN -0.290 nan 8.300 nan 0.000 0.535 201 K N 1.661 122.142 120.400 0.136 0.000 2.447 201 K HA -0.030 4.289 4.320 -0.001 0.000 0.281 201 K C 0.043 176.688 176.600 0.075 0.000 1.031 201 K CA 0.648 56.993 56.287 0.097 0.000 1.019 201 K CB 0.183 32.717 32.500 0.056 0.000 0.918 201 K HN 0.223 nan 8.250 nan 0.000 0.476 202 D N 1.701 122.141 120.400 0.067 0.000 3.068 202 D HA -0.158 4.482 4.640 -0.001 0.000 0.218 202 D C -0.768 175.566 176.300 0.056 0.000 1.145 202 D CA 1.235 55.264 54.000 0.048 0.000 0.896 202 D CB -0.623 40.195 40.800 0.030 0.000 1.105 202 D HN 0.534 nan 8.370 nan 0.000 0.423 203 K N -0.633 119.817 120.400 0.083 0.000 2.295 203 K HA 0.593 4.912 4.320 -0.001 0.000 0.239 203 K C -0.246 176.384 176.600 0.051 0.000 0.991 203 K CA -0.538 55.801 56.287 0.087 0.000 0.845 203 K CB 1.542 34.138 32.500 0.160 0.000 1.197 203 K HN -0.201 nan 8.250 nan 0.000 0.441 204 T N 1.139 115.711 114.554 0.031 0.000 2.749 204 T HA 0.362 4.712 4.350 -0.001 0.000 0.287 204 T C -0.740 173.931 174.700 -0.048 0.000 0.970 204 T CA -0.664 61.427 62.100 -0.016 0.000 0.980 204 T CB 0.822 69.686 68.868 -0.007 0.000 0.924 204 T HN 0.113 nan 8.240 nan 0.000 0.456 205 V N 4.632 124.460 119.914 -0.142 0.000 2.444 205 V HA 0.436 4.556 4.120 -0.001 0.000 0.294 205 V C -0.480 175.441 176.094 -0.289 0.000 1.022 205 V CA -0.959 61.187 62.300 -0.256 0.000 0.850 205 V CB 1.686 33.271 31.823 -0.398 0.000 0.992 205 V HN 0.705 nan 8.190 nan 0.000 0.426 206 L N 7.032 128.100 121.223 -0.257 0.000 2.264 206 L HA 0.608 4.947 4.340 -0.001 0.000 0.289 206 L C -0.721 175.960 176.870 -0.315 0.000 1.044 206 L CA 0.197 54.894 54.840 -0.239 0.000 0.807 206 L CB 0.949 42.914 42.059 -0.157 0.000 1.192 206 L HN 0.549 nan 8.230 nan 0.000 0.425 207 L N 6.290 127.318 121.223 -0.324 0.000 2.280 207 L HA 0.485 4.824 4.340 -0.001 0.000 0.287 207 L C -0.537 176.208 176.870 -0.209 0.000 1.023 207 L CA -0.765 53.882 54.840 -0.321 0.000 0.819 207 L CB 1.622 43.452 42.059 -0.382 0.000 1.212 207 L HN 0.297 nan 8.230 nan 0.000 0.420 208 V N 3.154 122.951 119.914 -0.195 0.000 2.368 208 V HA 0.850 4.969 4.120 -0.001 0.000 0.266 208 V C 0.678 176.742 176.094 -0.051 0.000 1.045 208 V CA -0.043 62.184 62.300 -0.122 0.000 0.899 208 V CB 0.352 32.073 31.823 -0.171 0.000 1.006 208 V HN 0.990 nan 8.190 nan 0.000 0.470 209 G N 3.685 112.498 108.800 0.021 0.000 2.347 209 G HA2 0.326 4.285 3.960 -0.001 0.000 0.321 209 G HA3 0.326 4.285 3.960 -0.001 0.000 0.321 209 G C -0.392 174.575 174.900 0.111 0.000 1.412 209 G CA -0.134 45.009 45.100 0.071 0.000 0.990 209 G HN 1.218 nan 8.290 nan 0.000 0.637 210 S N -1.105 114.682 115.700 0.144 0.000 2.794 210 S HA 0.720 5.190 4.470 -0.001 0.000 0.244 210 S C 0.167 174.866 174.600 0.164 0.000 1.045 210 S CA 0.773 59.075 58.200 0.170 0.000 1.114 210 S CB 0.641 63.958 63.200 0.195 0.000 1.085 210 S HN 1.357 nan 8.310 nan 0.000 0.488 211 S N -0.366 115.424 115.700 0.149 0.000 2.855 211 S HA 0.543 5.012 4.470 -0.001 0.000 0.308 211 S C 0.514 175.225 174.600 0.185 0.000 1.077 211 S CA -0.544 57.760 58.200 0.174 0.000 0.896 211 S CB 0.401 63.702 63.200 0.168 0.000 1.339 211 S HN 0.427 nan 8.310 nan 0.000 0.602 212 Y N 1.571 121.926 120.300 0.091 0.000 2.165 212 Y HA -0.127 4.422 4.550 -0.001 0.000 0.286 212 Y C 2.515 178.480 175.900 0.108 0.000 1.155 212 Y CA 2.582 60.742 58.100 0.099 0.000 1.164 212 Y CB -0.638 37.863 38.460 0.069 0.000 0.978 212 Y HN 0.537 nan 8.280 nan 0.000 0.513 213 S N 0.241 115.930 115.700 -0.020 0.000 2.359 213 S HA -0.322 4.148 4.470 -0.001 0.000 0.223 213 S C 2.234 176.710 174.600 -0.207 0.000 1.039 213 S CA 1.408 59.538 58.200 -0.117 0.000 1.042 213 S CB -0.914 62.271 63.200 -0.025 0.000 0.915 213 S HN 0.688 nan 8.310 nan 0.000 0.439 214 A N 1.352 124.101 122.820 -0.118 0.000 1.877 214 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 214 A C 1.958 179.516 177.584 -0.043 0.000 1.186 214 A CA 1.743 53.715 52.037 -0.108 0.000 0.620 214 A CB -0.713 18.276 19.000 -0.020 0.000 0.822 214 A HN 0.622 nan 8.150 nan 0.000 0.443 215 E N -0.516 119.709 120.200 0.041 0.000 2.033 215 E HA -0.257 4.093 4.350 -0.001 0.000 0.199 215 E C 1.775 178.427 176.600 0.087 0.000 1.011 215 E CA 1.538 58.038 56.400 0.165 0.000 0.815 215 E CB -0.289 29.500 29.700 0.148 0.000 0.755 215 E HN 0.636 nan 8.360 nan 0.000 0.451 216 D N 0.155 120.439 120.400 -0.193 0.000 2.149 216 D HA -0.040 4.600 4.640 -0.001 0.000 0.201 216 D C 1.838 178.076 176.300 -0.104 0.000 0.972 216 D CA 0.650 54.566 54.000 -0.139 0.000 0.835 216 D CB 0.103 40.684 40.800 -0.365 0.000 0.966 216 D HN 0.079 nan 8.370 nan 0.000 0.476 217 I N -0.189 120.187 120.570 -0.324 0.000 2.439 217 I HA -0.049 4.121 4.170 -0.001 0.000 0.251 217 I C 2.341 178.180 176.117 -0.463 0.000 1.139 217 I CA 0.843 61.770 61.300 -0.622 0.000 1.438 217 I CB -0.443 36.995 38.000 -0.937 0.000 1.085 217 I HN 0.070 nan 8.210 nan 0.000 0.427 218 G N 0.674 109.268 108.800 -0.344 0.000 2.433 218 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.216 218 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.216 218 G C 1.745 176.587 174.900 -0.096 0.000 1.186 218 G CA 0.938 45.732 45.100 -0.510 0.000 0.779 218 G HN 0.359 nan 8.290 nan 0.000 0.543 219 S N 0.686 116.580 115.700 0.324 0.000 2.370 219 S HA -0.156 4.314 4.470 -0.001 0.000 0.226 219 S C 2.432 177.394 174.600 0.603 0.000 1.033 219 S CA 1.433 59.998 58.200 0.607 0.000 1.011 219 S CB -0.248 63.266 63.200 0.524 0.000 0.852 219 S HN 0.378 nan 8.310 nan 0.000 0.457 220 Q N 0.382 120.447 119.800 0.441 0.000 2.119 220 Q HA -0.026 4.313 4.340 -0.001 0.000 0.201 220 Q C 2.518 178.785 176.000 0.447 0.000 0.972 220 Q CA 0.919 57.032 55.803 0.517 0.000 0.847 220 Q CB -1.098 27.941 28.738 0.502 0.000 0.903 220 Q HN 0.551 nan 8.270 nan 0.000 0.433 221 C N 0.403 119.859 119.300 0.260 0.000 2.440 221 C HA -0.150 4.310 4.460 -0.001 0.000 0.278 221 C C 2.626 177.745 174.990 0.214 0.000 1.295 221 C CA 0.529 59.674 59.018 0.212 0.000 1.738 221 C CB -1.147 26.561 27.740 -0.054 0.000 1.987 221 C HN 0.547 nan 8.230 nan 0.000 0.492 222 Y N 2.417 122.766 120.300 0.081 0.000 2.114 222 Y HA -0.187 4.362 4.550 -0.001 0.000 0.284 222 Y C 2.471 178.428 175.900 0.095 0.000 1.143 222 Y CA 2.277 60.439 58.100 0.104 0.000 1.135 222 Y CB -0.713 37.885 38.460 0.231 0.000 0.980 222 Y HN 0.273 nan 8.280 nan 0.000 0.499 223 K N -1.184 119.133 120.400 -0.139 0.000 2.283 223 K HA -0.175 4.144 4.320 -0.001 0.000 0.202 223 K C 0.547 176.796 176.600 -0.585 0.000 1.048 223 K CA 1.368 57.350 56.287 -0.508 0.000 0.948 223 K CB -0.366 31.869 32.500 -0.443 0.000 0.742 223 K HN 0.454 nan 8.250 nan 0.000 0.458 224 Y N -0.299 119.889 120.300 -0.186 0.000 2.524 224 Y HA 0.271 4.821 4.550 -0.001 0.000 0.266 224 Y C 0.856 176.702 175.900 -0.089 0.000 1.180 224 Y CA 0.150 58.158 58.100 -0.154 0.000 1.244 224 Y CB 1.262 39.659 38.460 -0.106 0.000 1.125 224 Y HN 0.251 nan 8.280 nan 0.000 0.524 225 G N 0.224 109.002 108.800 -0.036 0.000 2.164 225 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.212 225 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.212 225 G C 0.148 175.077 174.900 0.048 0.000 1.031 225 G CA -0.261 44.824 45.100 -0.025 0.000 0.730 225 G HN 0.577 nan 8.290 nan 0.000 0.501 226 A N 0.068 122.940 122.820 0.087 0.000 2.462 226 A HA 0.620 4.940 4.320 -0.001 0.000 0.243 226 A C 1.493 179.118 177.584 0.069 0.000 1.076 226 A CA 1.191 53.286 52.037 0.096 0.000 0.773 226 A CB 0.499 19.545 19.000 0.077 0.000 1.010 226 A HN 0.635 nan 8.150 nan 0.000 0.493 227 K N 1.233 121.666 120.400 0.055 0.000 1.991 227 K HA -0.118 4.202 4.320 -0.001 0.000 0.212 227 K C 0.532 177.158 176.600 0.042 0.000 1.049 227 K CA 1.751 58.065 56.287 0.045 0.000 0.932 227 K CB -0.056 32.464 32.500 0.034 0.000 0.717 227 K HN 0.664 nan 8.250 nan 0.000 0.441 228 K N 0.122 120.526 120.400 0.007 0.000 2.523 228 K HA 0.332 4.652 4.320 -0.001 0.000 0.257 228 K C -1.725 174.802 176.600 -0.122 0.000 0.932 228 K CA -0.610 55.661 56.287 -0.026 0.000 0.812 228 K CB 1.435 33.923 32.500 -0.020 0.000 1.326 228 K HN 0.068 nan 8.250 nan 0.000 0.433 229 L N 5.178 126.275 121.223 -0.209 0.000 2.381 229 L HA 0.586 4.926 4.340 -0.001 0.000 0.274 229 L C -0.553 176.062 176.870 -0.425 0.000 0.988 229 L CA -0.921 53.642 54.840 -0.462 0.000 0.824 229 L CB 1.697 43.188 42.059 -0.947 0.000 1.263 229 L HN 0.468 nan 8.230 nan 0.000 0.410 230 I N 2.101 122.449 120.570 -0.370 0.000 2.433 230 I HA 0.499 4.669 4.170 -0.001 0.000 0.292 230 I C -0.085 175.864 176.117 -0.280 0.000 1.001 230 I CA -0.412 60.728 61.300 -0.267 0.000 1.119 230 I CB 2.155 40.033 38.000 -0.203 0.000 1.289 230 I HN 0.658 nan 8.210 nan 0.000 0.438 231 S N 5.613 121.215 115.700 -0.164 0.000 2.521 231 S HA 0.757 5.226 4.470 -0.001 0.000 0.295 231 S C -0.653 173.959 174.600 0.020 0.000 1.098 231 S CA -0.645 57.502 58.200 -0.087 0.000 0.999 231 S CB 1.651 64.841 63.200 -0.016 0.000 1.034 231 S HN 0.873 nan 8.310 nan 0.000 0.483 232 C N 2.887 122.209 119.300 0.037 0.000 2.712 232 C HA 0.976 5.435 4.460 -0.001 0.000 0.308 232 C C -0.981 174.058 174.990 0.082 0.000 1.201 232 C CA -1.076 57.966 59.018 0.041 0.000 1.554 232 C CB -0.292 27.502 27.740 0.090 0.000 2.117 232 C HN 1.033 nan 8.230 nan 0.000 0.480 233 Y N 0.628 120.977 120.300 0.081 0.000 2.524 233 Y HA 0.752 5.301 4.550 -0.001 0.000 0.344 233 Y C 0.991 176.951 175.900 0.102 0.000 1.012 233 Y CA -1.241 56.911 58.100 0.087 0.000 1.068 233 Y CB 1.077 39.584 38.460 0.080 0.000 1.249 233 Y HN 0.902 nan 8.280 nan 0.000 0.468 234 R N 0.191 120.832 120.500 0.235 0.000 2.128 234 R HA 0.073 4.412 4.340 -0.001 0.000 0.211 234 R C 0.315 176.755 176.300 0.233 0.000 1.067 234 R CA 1.675 57.879 56.100 0.173 0.000 1.010 234 R CB 0.080 30.481 30.300 0.169 0.000 0.922 234 R HN 0.985 nan 8.270 nan 0.000 0.457 235 T N -0.571 114.170 114.554 0.312 0.000 3.205 235 T HA 0.462 4.811 4.350 -0.001 0.000 0.238 235 T C -0.123 174.733 174.700 0.260 0.000 0.974 235 T CA 0.437 62.680 62.100 0.239 0.000 1.246 235 T CB 0.715 69.669 68.868 0.143 0.000 1.007 235 T HN 0.292 nan 8.240 nan 0.000 0.414 236 A N 1.988 124.880 122.820 0.120 0.000 2.549 236 A HA 0.721 5.040 4.320 -0.001 0.000 0.297 236 A C -3.012 174.196 177.584 -0.627 0.000 1.061 236 A CA -1.709 50.183 52.037 -0.242 0.000 0.690 236 A CB 1.083 20.009 19.000 -0.123 0.000 1.287 236 A HN 0.062 nan 8.150 nan 0.000 0.402 237 P HA 0.161 nan 4.420 nan 0.000 0.272 237 P C 0.891 178.022 177.300 -0.282 0.000 1.223 237 P CA -0.134 62.479 63.100 -0.812 0.000 0.784 237 P CB 0.557 31.880 31.700 -0.627 0.000 0.923 238 M N 1.405 120.980 119.600 -0.043 0.000 2.106 238 M HA -0.131 4.348 4.480 -0.001 0.000 0.259 238 M C 1.542 177.693 176.300 -0.247 0.000 1.068 238 M CA 2.668 57.994 55.300 0.043 0.000 1.100 238 M CB -0.982 31.873 32.600 0.423 0.000 1.351 238 M HN 0.788 nan 8.290 nan 0.000 0.404 239 G N -1.650 107.010 108.800 -0.233 0.000 2.157 239 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.239 239 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.239 239 G C -0.287 174.251 174.900 -0.603 0.000 0.982 239 G CA -0.352 44.506 45.100 -0.402 0.000 0.650 239 G HN 0.377 nan 8.290 nan 0.000 0.527 240 Y N 0.206 120.153 120.300 -0.588 0.000 2.307 240 Y HA 0.538 5.087 4.550 -0.001 0.000 0.324 240 Y C 0.868 176.044 175.900 -1.205 0.000 1.238 240 Y CA -0.514 57.005 58.100 -0.969 0.000 1.280 240 Y CB 0.934 38.529 38.460 -1.441 0.000 1.248 240 Y HN 0.125 nan 8.280 nan 0.000 0.508 241 K N 3.004 122.987 120.400 -0.695 0.000 2.273 241 K HA 0.191 4.511 4.320 -0.001 0.000 0.287 241 K C -1.451 174.754 176.600 -0.657 0.000 1.089 241 K CA -0.162 55.789 56.287 -0.559 0.000 0.909 241 K CB -0.001 32.322 32.500 -0.296 0.000 1.123 241 K HN 0.502 nan 8.250 nan 0.000 0.473 242 W N 4.609 125.708 121.300 -0.335 0.000 2.183 242 W HA 0.277 4.937 4.660 -0.001 0.000 0.348 242 W C -1.485 174.862 176.519 -0.286 0.000 1.257 242 W CA -2.070 54.972 57.345 -0.504 0.000 1.324 242 W CB -0.149 28.789 29.460 -0.870 0.000 1.144 242 W HN 0.501 nan 8.180 nan 0.000 0.622 243 P HA -0.154 nan 4.420 nan 0.000 0.271 243 P C 0.949 178.299 177.300 0.084 0.000 1.238 243 P CA 0.079 63.163 63.100 -0.027 0.000 0.794 243 P CB 0.475 31.985 31.700 -0.317 0.000 0.959 244 E N 1.769 122.025 120.200 0.093 0.000 2.153 244 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 244 E C 0.476 177.151 176.600 0.125 0.000 0.988 244 E CA 1.384 57.845 56.400 0.101 0.000 0.811 244 E CB -0.303 29.451 29.700 0.090 0.000 0.746 244 E HN 0.435 nan 8.360 nan 0.000 0.466 245 N N -0.367 118.428 118.700 0.160 0.000 2.279 245 N HA -0.033 4.707 4.740 -0.001 0.000 0.226 245 N C -0.759 174.846 175.510 0.160 0.000 1.126 245 N CA -0.243 52.892 53.050 0.142 0.000 0.846 245 N CB -0.292 38.279 38.487 0.140 0.000 1.050 245 N HN 0.137 nan 8.380 nan 0.000 0.502 246 W N 2.881 124.153 121.300 -0.046 0.000 2.619 246 W HA 0.410 5.070 4.660 -0.001 0.000 0.327 246 W C -1.606 174.861 176.519 -0.086 0.000 1.027 246 W CA -1.174 56.098 57.345 -0.121 0.000 1.233 246 W CB 1.143 30.493 29.460 -0.183 0.000 1.370 246 W HN 0.090 nan 8.180 nan 0.000 0.453 247 D N 3.267 123.870 120.400 0.338 0.000 2.527 247 D HA 0.297 4.937 4.640 -0.001 0.000 0.233 247 D C -1.044 175.351 176.300 0.158 0.000 1.063 247 D CA -0.530 53.591 54.000 0.201 0.000 0.880 247 D CB 2.424 43.264 40.800 0.067 0.000 1.457 247 D HN 0.313 nan 8.370 nan 0.000 0.475 248 E N 0.795 121.085 120.200 0.148 0.000 2.227 248 E HA 0.381 4.730 4.350 -0.001 0.000 0.282 248 E C -0.165 176.504 176.600 0.115 0.000 1.015 248 E CA -0.495 56.005 56.400 0.166 0.000 0.823 248 E CB 1.853 31.719 29.700 0.276 0.000 1.081 248 E HN 0.351 nan 8.360 nan 0.000 0.396 249 R N 2.636 123.147 120.500 0.018 0.000 2.905 249 R HA 0.545 4.885 4.340 -0.001 0.000 0.260 249 R C -2.680 173.439 176.300 -0.302 0.000 1.086 249 R CA -2.295 53.748 56.100 -0.095 0.000 0.978 249 R CB 0.243 30.327 30.300 -0.360 0.000 1.215 249 R HN 0.222 nan 8.270 nan 0.000 0.480 250 P HA -0.011 nan 4.420 nan 0.000 0.271 250 P C -0.652 176.474 177.300 -0.289 0.000 1.244 250 P CA -0.357 62.349 63.100 -0.656 0.000 0.793 250 P CB 0.409 31.963 31.700 -0.244 0.000 0.984 251 N N 0.328 118.876 118.700 -0.253 0.000 2.374 251 N HA -0.002 4.737 4.740 -0.001 0.000 0.241 251 N C -0.514 175.032 175.510 0.060 0.000 1.262 251 N CA 0.023 53.046 53.050 -0.045 0.000 0.880 251 N CB -0.196 38.300 38.487 0.015 0.000 1.105 251 N HN 0.223 nan 8.380 nan 0.000 0.438 252 L N 2.899 124.102 121.223 -0.032 0.000 2.426 252 L HA 0.167 4.506 4.340 -0.001 0.000 0.271 252 L C 1.026 177.846 176.870 -0.084 0.000 1.169 252 L CA 0.190 54.842 54.840 -0.314 0.000 0.836 252 L CB 0.863 42.533 42.059 -0.649 0.000 1.112 252 L HN 0.494 nan 8.230 nan 0.000 0.465 253 V N 1.688 121.530 119.914 -0.119 0.000 3.371 253 V HA 0.482 4.601 4.120 -0.001 0.000 0.246 253 V C 0.436 176.525 176.094 -0.008 0.000 1.303 253 V CA 0.444 62.749 62.300 0.010 0.000 1.156 253 V CB -0.308 31.512 31.823 -0.005 0.000 0.929 253 V HN 1.034 nan 8.190 nan 0.000 0.459 254 R N -0.952 119.507 120.500 -0.068 0.000 2.741 254 R HA 0.757 5.097 4.340 -0.001 0.000 0.274 254 R C -2.559 173.756 176.300 0.025 0.000 1.029 254 R CA -0.226 55.846 56.100 -0.046 0.000 0.880 254 R CB 2.115 32.370 30.300 -0.074 0.000 1.264 254 R HN 0.027 nan 8.270 nan 0.000 0.465 255 V N 0.806 120.767 119.914 0.077 0.000 3.188 255 V HA 0.424 4.544 4.120 -0.001 0.000 0.305 255 V C -1.402 174.833 176.094 0.234 0.000 1.232 255 V CA -0.156 62.239 62.300 0.158 0.000 1.043 255 V CB 2.423 34.287 31.823 0.068 0.000 1.068 255 V HN 1.076 nan 8.190 nan 0.000 0.439 256 D N -0.332 120.261 120.400 0.321 0.000 2.989 256 D HA 0.299 4.939 4.640 -0.001 0.000 0.284 256 D C 0.968 177.448 176.300 0.300 0.000 1.212 256 D CA 0.543 54.705 54.000 0.270 0.000 1.055 256 D CB 0.277 41.224 40.800 0.245 0.000 1.351 256 D HN 0.413 nan 8.370 nan 0.000 0.611 257 T N -0.557 114.107 114.554 0.183 0.000 2.685 257 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 257 T C 0.857 175.575 174.700 0.031 0.000 1.034 257 T CA 2.093 64.249 62.100 0.092 0.000 1.149 257 T CB -0.321 68.573 68.868 0.043 0.000 0.860 257 T HN 0.627 nan 8.240 nan 0.000 0.449 258 E N -0.444 119.820 120.200 0.107 0.000 2.633 258 E HA 0.184 4.534 4.350 -0.001 0.000 0.222 258 E C -0.201 176.515 176.600 0.194 0.000 0.899 258 E CA -0.315 56.123 56.400 0.063 0.000 1.292 258 E CB 0.521 30.224 29.700 0.005 0.000 1.257 258 E HN 0.311 nan 8.360 nan 0.000 0.626 259 N N 1.428 120.236 118.700 0.179 0.000 2.361 259 N HA 0.492 5.232 4.740 -0.001 0.000 0.302 259 N C -1.063 174.374 175.510 -0.121 0.000 1.074 259 N CA -0.287 52.752 53.050 -0.018 0.000 0.850 259 N CB 2.149 40.533 38.487 -0.171 0.000 1.228 259 N HN 0.014 nan 8.380 nan 0.000 0.491 260 A N 1.981 124.624 122.820 -0.295 0.000 2.276 260 A HA 0.609 4.929 4.320 -0.001 0.000 0.316 260 A C -1.289 175.855 177.584 -0.733 0.000 1.229 260 A CA -0.453 51.315 52.037 -0.449 0.000 0.851 260 A CB 0.164 18.897 19.000 -0.444 0.000 1.165 260 A HN 0.574 nan 8.150 nan 0.000 0.513 261 Y N 0.863 120.903 120.300 -0.433 0.000 2.420 261 Y HA 0.680 5.230 4.550 -0.001 0.000 0.334 261 Y C -0.275 175.281 175.900 -0.573 0.000 1.094 261 Y CA -0.628 57.291 58.100 -0.302 0.000 1.126 261 Y CB 1.318 39.703 38.460 -0.125 0.000 1.217 261 Y HN 0.603 nan 8.280 nan 0.000 0.462 262 F N -0.816 119.183 119.950 0.081 0.000 2.618 262 F HA 0.609 5.135 4.527 -0.001 0.000 0.332 262 F C 1.065 176.872 175.800 0.011 0.000 1.061 262 F CA -1.099 56.902 58.000 0.002 0.000 0.974 262 F CB 1.417 40.385 39.000 -0.053 0.000 1.310 262 F HN 0.540 nan 8.300 nan 0.000 0.491 263 A N -0.062 122.866 122.820 0.181 0.000 2.119 263 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 263 A C 1.296 178.926 177.584 0.076 0.000 1.153 263 A CA 1.565 53.652 52.037 0.084 0.000 0.692 263 A CB -0.879 18.141 19.000 0.033 0.000 0.799 263 A HN 0.727 nan 8.150 nan 0.000 0.458 264 D N -2.320 118.135 120.400 0.092 0.000 2.358 264 D HA 0.297 4.936 4.640 -0.001 0.000 0.224 264 D C 1.119 177.466 176.300 0.079 0.000 1.123 264 D CA 0.642 54.680 54.000 0.063 0.000 0.833 264 D CB -0.536 40.285 40.800 0.035 0.000 0.946 264 D HN 0.596 nan 8.370 nan 0.000 0.505 265 G N 0.238 109.107 108.800 0.114 0.000 2.234 265 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.260 265 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.260 265 G C 0.596 175.587 174.900 0.150 0.000 0.987 265 G CA 0.461 45.634 45.100 0.121 0.000 0.625 265 G HN 0.617 nan 8.290 nan 0.000 0.532 266 S N -0.377 115.412 115.700 0.148 0.000 2.598 266 S HA 0.604 5.074 4.470 -0.001 0.000 0.256 266 S C 0.365 175.111 174.600 0.243 0.000 1.350 266 S CA 0.686 58.965 58.200 0.133 0.000 0.984 266 S CB 1.752 64.955 63.200 0.006 0.000 0.930 266 S HN 2.083 nan 8.310 nan 0.000 0.577 267 S N -0.544 115.241 115.700 0.141 0.000 2.552 267 S HA 0.644 5.113 4.470 -0.001 0.000 0.272 267 S C -1.722 172.865 174.600 -0.021 0.000 1.150 267 S CA -0.732 57.468 58.200 0.001 0.000 0.849 267 S CB 1.850 64.979 63.200 -0.118 0.000 1.113 267 S HN 0.931 nan 8.310 nan 0.000 0.458 268 E N 0.820 120.972 120.200 -0.081 0.000 2.388 268 E HA 0.366 4.716 4.350 -0.001 0.000 0.280 268 E C -1.921 174.650 176.600 -0.048 0.000 1.019 268 E CA -0.721 55.664 56.400 -0.024 0.000 0.806 268 E CB 1.426 31.155 29.700 0.047 0.000 1.246 268 E HN 0.583 nan 8.360 nan 0.000 0.443 269 K N 2.199 122.589 120.400 -0.017 0.000 2.276 269 K HA 0.433 4.753 4.320 -0.001 0.000 0.283 269 K C -1.323 175.301 176.600 0.041 0.000 1.044 269 K CA -0.230 56.064 56.287 0.011 0.000 0.944 269 K CB 1.053 33.558 32.500 0.008 0.000 1.012 269 K HN 0.327 nan 8.250 nan 0.000 0.472 270 V N 3.893 123.866 119.914 0.099 0.000 2.789 270 V HA 0.134 4.254 4.120 -0.001 0.000 0.311 270 V C 0.188 176.408 176.094 0.210 0.000 1.073 270 V CA -0.587 61.791 62.300 0.130 0.000 0.921 270 V CB 2.028 33.911 31.823 0.100 0.000 1.009 270 V HN 0.839 nan 8.190 nan 0.000 0.426 271 D N 2.307 122.795 120.400 0.147 0.000 2.323 271 D HA 0.340 4.979 4.640 -0.001 0.000 0.218 271 D C 0.364 176.783 176.300 0.198 0.000 0.973 271 D CA 1.059 55.132 54.000 0.122 0.000 0.890 271 D CB 1.220 42.076 40.800 0.093 0.000 1.011 271 D HN 0.632 nan 8.370 nan 0.000 0.499 272 A N 0.390 123.326 122.820 0.193 0.000 2.520 272 A HA 0.638 4.957 4.320 -0.001 0.000 0.298 272 A C -1.241 176.304 177.584 -0.065 0.000 1.051 272 A CA -0.554 51.566 52.037 0.138 0.000 0.690 272 A CB 1.346 20.389 19.000 0.073 0.000 1.281 272 A HN 0.007 nan 8.150 nan 0.000 0.402 273 I N 2.268 122.748 120.570 -0.149 0.000 2.406 273 I HA 0.436 4.606 4.170 -0.001 0.000 0.290 273 I C -0.792 175.146 176.117 -0.298 0.000 0.999 273 I CA -0.356 60.754 61.300 -0.317 0.000 1.124 273 I CB 1.740 39.439 38.000 -0.501 0.000 1.289 273 I HN 0.478 nan 8.210 nan 0.000 0.441 274 I N 6.988 127.357 120.570 -0.334 0.000 2.354 274 I HA 0.303 4.473 4.170 -0.001 0.000 0.286 274 I C -0.402 175.537 176.117 -0.297 0.000 1.007 274 I CA -0.603 60.506 61.300 -0.318 0.000 1.167 274 I CB 1.331 39.069 38.000 -0.436 0.000 1.320 274 I HN 0.343 nan 8.210 nan 0.000 0.458 275 L N 6.115 127.190 121.223 -0.246 0.000 2.385 275 L HA 0.152 4.492 4.340 -0.001 0.000 0.281 275 L C -0.036 176.565 176.870 -0.448 0.000 1.106 275 L CA -0.086 54.614 54.840 -0.233 0.000 0.856 275 L CB 0.345 42.362 42.059 -0.069 0.000 1.186 275 L HN 0.722 nan 8.230 nan 0.000 0.453 276 C N 1.648 120.757 119.300 -0.319 0.000 2.438 276 C HA 0.161 4.621 4.460 -0.001 0.000 0.366 276 C C 1.634 176.528 174.990 -0.160 0.000 1.390 276 C CA -0.370 58.456 59.018 -0.321 0.000 1.725 276 C CB -1.319 26.289 27.740 -0.220 0.000 2.664 276 C HN 0.870 nan 8.230 nan 0.000 0.578 277 T N -2.002 112.469 114.554 -0.139 0.000 3.186 277 T HA 0.480 4.829 4.350 -0.001 0.000 0.257 277 T C 1.031 175.871 174.700 0.233 0.000 1.029 277 T CA 0.585 62.751 62.100 0.110 0.000 0.916 277 T CB 0.175 69.127 68.868 0.140 0.000 1.041 277 T HN 1.000 nan 8.240 nan 0.000 0.562 278 G N 0.911 109.765 108.800 0.090 0.000 2.741 278 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.222 278 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.222 278 G C -1.012 173.809 174.900 -0.132 0.000 1.364 278 G CA -0.711 44.440 45.100 0.084 0.000 0.866 278 G HN 0.450 nan 8.290 nan 0.000 0.555 279 Y N -0.743 119.768 120.300 0.351 0.000 2.633 279 Y HA 0.747 5.296 4.550 -0.001 0.000 0.339 279 Y C 0.999 177.003 175.900 0.172 0.000 1.045 279 Y CA -0.567 57.668 58.100 0.225 0.000 1.098 279 Y CB 1.678 40.284 38.460 0.244 0.000 1.296 279 Y HN 0.802 nan 8.280 nan 0.000 0.494 280 I N -1.514 119.200 120.570 0.240 0.000 2.693 280 I HA 0.560 4.730 4.170 -0.001 0.000 0.303 280 I C -1.136 175.024 176.117 0.071 0.000 1.025 280 I CA -1.018 60.374 61.300 0.155 0.000 1.086 280 I CB 1.864 39.911 38.000 0.080 0.000 1.268 280 I HN 0.544 nan 8.210 nan 0.000 0.440 281 H N 3.301 122.351 119.070 -0.033 0.000 2.878 281 H HA 0.359 4.915 4.556 -0.001 0.000 0.290 281 H C -1.056 174.086 175.328 -0.309 0.000 1.065 281 H CA 0.657 56.590 56.048 -0.193 0.000 1.477 281 H CB -0.098 29.615 29.762 -0.083 0.000 1.484 281 H HN 0.560 nan 8.280 nan 0.000 0.504 282 H N 3.591 122.230 119.070 -0.718 0.000 2.924 282 H HA 0.281 4.836 4.556 -0.001 0.000 0.333 282 H C -1.703 173.137 175.328 -0.813 0.000 0.979 282 H CA -1.013 54.721 56.048 -0.523 0.000 1.326 282 H CB 0.124 29.727 29.762 -0.265 0.000 1.600 282 H HN 0.433 nan 8.280 nan 0.000 0.520 283 F N 7.142 126.749 119.950 -0.573 0.000 2.564 283 F HA 0.306 4.832 4.527 -0.001 0.000 0.368 283 F C -1.809 173.391 175.800 -1.000 0.000 1.127 283 F CA -1.981 55.508 58.000 -0.851 0.000 1.170 283 F CB 1.737 40.313 39.000 -0.707 0.000 1.397 283 F HN 0.474 nan 8.300 nan 0.000 0.493 284 P HA -0.072 nan 4.420 nan 0.000 0.242 284 P C 0.717 177.882 177.300 -0.225 0.000 1.197 284 P CA 0.760 63.580 63.100 -0.466 0.000 0.765 284 P CB -0.270 31.277 31.700 -0.255 0.000 0.936 285 F N -2.631 117.327 119.950 0.013 0.000 2.664 285 F HA 0.427 4.953 4.527 -0.001 0.000 0.303 285 F C 0.249 176.139 175.800 0.150 0.000 1.092 285 F CA -0.909 57.137 58.000 0.076 0.000 1.305 285 F CB -0.495 38.537 39.000 0.054 0.000 1.054 285 F HN -0.319 nan 8.300 nan 0.000 0.565 286 L N 1.682 122.840 121.223 -0.108 0.000 2.346 286 L HA 0.451 4.791 4.340 -0.001 0.000 0.276 286 L C -0.370 176.488 176.870 -0.020 0.000 1.006 286 L CA -1.000 53.802 54.840 -0.062 0.000 0.817 286 L CB 1.143 43.032 42.059 -0.285 0.000 1.272 286 L HN 0.002 nan 8.230 nan 0.000 0.421 287 N N 0.828 119.548 118.700 0.034 0.000 2.405 287 N HA 0.139 4.879 4.740 -0.001 0.000 0.269 287 N C 0.376 175.883 175.510 -0.006 0.000 1.249 287 N CA -0.507 52.573 53.050 0.049 0.000 0.974 287 N CB 0.653 39.205 38.487 0.108 0.000 1.204 287 N HN 0.466 nan 8.380 nan 0.000 0.565 288 D N -0.066 120.351 120.400 0.028 0.000 2.309 288 D HA -0.132 4.507 4.640 -0.001 0.000 0.212 288 D C 1.018 177.368 176.300 0.083 0.000 0.968 288 D CA 0.882 54.908 54.000 0.043 0.000 0.882 288 D CB -0.045 40.787 40.800 0.052 0.000 0.918 288 D HN 0.561 nan 8.370 nan 0.000 0.503 289 D N -0.361 120.084 120.400 0.075 0.000 2.277 289 D HA -0.098 4.541 4.640 -0.001 0.000 0.208 289 D C 1.858 178.282 176.300 0.206 0.000 0.962 289 D CA 0.363 54.444 54.000 0.136 0.000 0.865 289 D CB -0.216 40.644 40.800 0.101 0.000 0.939 289 D HN 0.282 nan 8.370 nan 0.000 0.510 290 L N -0.780 120.386 121.223 -0.095 0.000 2.701 290 L HA 0.225 4.564 4.340 -0.001 0.000 0.238 290 L C 1.162 177.388 176.870 -1.072 0.000 1.106 290 L CA -0.417 54.037 54.840 -0.644 0.000 0.898 290 L CB 0.599 42.175 42.059 -0.804 0.000 1.188 290 L HN -0.178 nan 8.230 nan 0.000 0.508 291 R N 1.728 121.913 120.500 -0.525 0.000 2.234 291 R HA 0.286 4.625 4.340 -0.001 0.000 0.324 291 R C -0.625 175.437 176.300 -0.397 0.000 1.054 291 R CA -0.581 55.243 56.100 -0.459 0.000 0.912 291 R CB 0.961 31.158 30.300 -0.172 0.000 1.030 291 R HN -0.060 nan 8.270 nan 0.000 0.455 292 L N 5.454 126.333 121.223 -0.574 0.000 2.380 292 L HA 0.298 4.637 4.340 -0.001 0.000 0.273 292 L C -1.234 175.630 176.870 -0.010 0.000 1.138 292 L CA 0.103 54.740 54.840 -0.337 0.000 0.832 292 L CB 1.519 43.095 42.059 -0.806 0.000 1.124 292 L HN 0.374 nan 8.230 nan 0.000 0.454 293 V N 5.023 124.953 119.914 0.026 0.000 2.483 293 V HA 0.726 4.845 4.120 -0.001 0.000 0.297 293 V C -0.052 175.997 176.094 -0.075 0.000 1.027 293 V CA -0.270 62.040 62.300 0.016 0.000 0.855 293 V CB 1.316 33.165 31.823 0.043 0.000 0.995 293 V HN 0.956 nan 8.190 nan 0.000 0.424 294 T N 3.592 118.039 114.554 -0.178 0.000 2.786 294 T HA 0.382 4.731 4.350 -0.001 0.000 0.316 294 T C -1.428 173.102 174.700 -0.285 0.000 1.503 294 T CA -0.692 61.247 62.100 -0.269 0.000 1.019 294 T CB 1.748 70.373 68.868 -0.406 0.000 1.415 294 T HN 0.818 nan 8.240 nan 0.000 0.496 295 N N 1.990 120.583 118.700 -0.178 0.000 2.478 295 N HA 0.295 5.034 4.740 -0.001 0.000 0.275 295 N C -0.495 174.990 175.510 -0.040 0.000 1.221 295 N CA -0.624 52.386 53.050 -0.067 0.000 0.979 295 N CB 0.314 38.785 38.487 -0.027 0.000 1.202 295 N HN 0.528 nan 8.380 nan 0.000 0.564 296 N N 0.030 118.813 118.700 0.139 0.000 2.416 296 N HA 0.066 4.806 4.740 -0.001 0.000 0.265 296 N C -0.695 174.921 175.510 0.178 0.000 1.195 296 N CA -0.037 53.157 53.050 0.239 0.000 0.943 296 N CB -0.143 38.584 38.487 0.399 0.000 1.115 296 N HN 0.587 nan 8.380 nan 0.000 0.481 297 R N 1.853 122.436 120.500 0.137 0.000 2.752 297 R HA 0.327 4.667 4.340 -0.001 0.000 0.271 297 R C 0.328 176.754 176.300 0.211 0.000 1.026 297 R CA -0.873 55.325 56.100 0.162 0.000 0.901 297 R CB 0.428 30.793 30.300 0.108 0.000 1.243 297 R HN 0.177 nan 8.270 nan 0.000 0.463 298 L N -0.452 120.940 121.223 0.283 0.000 2.291 298 L HA 0.136 4.475 4.340 -0.001 0.000 0.214 298 L C 0.438 177.577 176.870 0.449 0.000 1.120 298 L CA 1.000 56.082 54.840 0.403 0.000 0.799 298 L CB 0.033 42.381 42.059 0.483 0.000 0.925 298 L HN 0.456 nan 8.230 nan 0.000 0.446 299 W N 1.786 123.157 121.300 0.118 0.000 2.387 299 W HA 0.310 4.970 4.660 -0.001 0.000 0.285 299 W C -2.839 173.690 176.519 0.017 0.000 1.011 299 W CA -1.850 55.539 57.345 0.074 0.000 1.576 299 W CB 1.178 30.753 29.460 0.191 0.000 1.540 299 W HN -0.192 nan 8.180 nan 0.000 0.383 300 P HA 0.001 nan 4.420 nan 0.000 0.269 300 P C -0.480 176.556 177.300 -0.440 0.000 1.215 300 P CA 0.061 62.957 63.100 -0.340 0.000 0.780 300 P CB 0.985 32.464 31.700 -0.368 0.000 0.898 301 L N 3.149 124.259 121.223 -0.188 0.000 2.343 301 L HA 0.417 4.757 4.340 -0.001 0.000 0.275 301 L C 0.727 177.540 176.870 -0.095 0.000 1.056 301 L CA 0.226 55.016 54.840 -0.083 0.000 0.804 301 L CB 0.165 42.235 42.059 0.018 0.000 1.203 301 L HN 0.452 nan 8.230 nan 0.000 0.440 302 N N 1.428 120.083 118.700 -0.075 0.000 3.021 302 N HA -0.153 4.587 4.740 -0.001 0.000 0.217 302 N C -1.375 174.077 175.510 -0.097 0.000 0.922 302 N CA 0.914 53.862 53.050 -0.169 0.000 1.016 302 N CB -1.149 37.153 38.487 -0.309 0.000 1.050 302 N HN 0.427 nan 8.380 nan 0.000 0.560 303 L N 1.378 122.574 121.223 -0.045 0.000 2.319 303 L HA 0.405 4.745 4.340 -0.001 0.000 0.281 303 L C -0.333 176.571 176.870 0.056 0.000 1.005 303 L CA -0.961 53.896 54.840 0.029 0.000 0.828 303 L CB 0.978 42.967 42.059 -0.115 0.000 1.227 303 L HN 0.115 nan 8.230 nan 0.000 0.415 304 Y N 5.375 125.714 120.300 0.065 0.000 2.393 304 Y HA 0.128 4.677 4.550 -0.001 0.000 0.338 304 Y C 0.831 176.814 175.900 0.139 0.000 1.029 304 Y CA -0.509 57.666 58.100 0.125 0.000 1.239 304 Y CB 0.394 38.941 38.460 0.144 0.000 1.170 304 Y HN 0.545 nan 8.280 nan 0.000 0.515 305 K N 4.204 124.360 120.400 -0.407 0.000 3.209 305 K HA -0.231 4.089 4.320 -0.001 0.000 0.289 305 K C 0.926 177.475 176.600 -0.085 0.000 1.191 305 K CA 0.969 57.030 56.287 -0.376 0.000 0.851 305 K CB -1.903 30.147 32.500 -0.750 0.000 1.242 305 K HN 1.401 nan 8.250 nan 0.000 0.480 306 G N -0.628 108.009 108.800 -0.271 0.000 2.184 306 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.264 306 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.264 306 G C 0.554 175.430 174.900 -0.040 0.000 0.975 306 G CA 1.320 46.159 45.100 -0.436 0.000 0.642 306 G HN 0.893 nan 8.290 nan 0.000 0.536 307 V N -2.097 117.899 119.914 0.138 0.000 3.350 307 V HA 0.556 4.675 4.120 -0.001 0.000 0.246 307 V C 0.917 177.267 176.094 0.427 0.000 1.363 307 V CA 0.984 63.478 62.300 0.323 0.000 1.162 307 V CB 0.763 32.824 31.823 0.397 0.000 0.947 307 V HN 0.503 nan 8.190 nan 0.000 0.454 308 V N 2.623 122.786 119.914 0.415 0.000 2.406 308 V HA 0.244 4.364 4.120 -0.001 0.000 0.272 308 V C -0.076 176.199 176.094 0.301 0.000 1.043 308 V CA -0.570 61.911 62.300 0.302 0.000 0.915 308 V CB 1.002 33.054 31.823 0.381 0.000 0.988 308 V HN 0.636 nan 8.190 nan 0.000 0.466 309 W N 4.852 126.177 121.300 0.040 0.000 2.381 309 W HA 0.107 4.766 4.660 -0.001 0.000 0.321 309 W C 0.792 177.320 176.519 0.016 0.000 1.407 309 W CA -0.290 57.109 57.345 0.090 0.000 1.274 309 W CB 0.668 30.217 29.460 0.148 0.000 1.310 309 W HN 0.800 nan 8.180 nan 0.000 0.551 310 E N 2.287 122.252 120.200 -0.392 0.000 2.208 310 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 310 E C 1.121 177.468 176.600 -0.422 0.000 0.988 310 E CA 0.995 57.195 56.400 -0.334 0.000 0.828 310 E CB 0.285 29.815 29.700 -0.284 0.000 0.763 310 E HN 0.448 nan 8.360 nan 0.000 0.478 311 D N 0.146 120.083 120.400 -0.772 0.000 2.323 311 D HA -0.022 4.617 4.640 -0.001 0.000 0.209 311 D C 0.247 176.424 176.300 -0.204 0.000 0.973 311 D CA 0.675 54.393 54.000 -0.470 0.000 0.874 311 D CB 0.212 40.725 40.800 -0.477 0.000 0.930 311 D HN -0.041 nan 8.370 nan 0.000 0.521 312 N N -0.190 118.461 118.700 -0.081 0.000 2.664 312 N HA 0.100 4.840 4.740 -0.001 0.000 0.268 312 N C -2.616 172.940 175.510 0.077 0.000 1.222 312 N CA -1.215 51.832 53.050 -0.005 0.000 0.805 312 N CB 1.907 40.400 38.487 0.009 0.000 1.399 312 N HN -0.248 nan 8.380 nan 0.000 0.547 313 P HA 0.107 nan 4.420 nan 0.000 0.253 313 P C 0.241 177.502 177.300 -0.064 0.000 1.281 313 P CA 0.455 63.527 63.100 -0.047 0.000 0.792 313 P CB 0.240 31.935 31.700 -0.007 0.000 1.193 314 K N -1.215 119.243 120.400 0.095 0.000 2.417 314 K HA 0.150 4.469 4.320 -0.001 0.000 0.196 314 K C 0.068 176.804 176.600 0.227 0.000 1.023 314 K CA -0.055 56.444 56.287 0.352 0.000 1.122 314 K CB -0.054 32.675 32.500 0.382 0.000 0.850 314 K HN 0.100 nan 8.250 nan 0.000 0.521 315 F N 0.527 120.333 119.950 -0.239 0.000 2.458 315 F HA 0.432 4.959 4.527 -0.001 0.000 0.336 315 F C -0.844 174.618 175.800 -0.564 0.000 1.114 315 F CA -1.117 56.683 58.000 -0.333 0.000 0.987 315 F CB 0.853 39.723 39.000 -0.217 0.000 1.130 315 F HN -0.235 nan 8.300 nan 0.000 0.458 316 F N 4.440 124.118 119.950 -0.454 0.000 2.563 316 F HA 0.505 5.032 4.527 -0.001 0.000 0.316 316 F C -1.331 174.264 175.800 -0.341 0.000 1.076 316 F CA -1.010 56.883 58.000 -0.179 0.000 0.921 316 F CB 1.650 40.565 39.000 -0.143 0.000 1.209 316 F HN 0.269 nan 8.300 nan 0.000 0.462 317 Y N 3.060 123.467 120.300 0.179 0.000 2.361 317 Y HA 0.586 5.136 4.550 -0.001 0.000 0.337 317 Y C -0.444 175.524 175.900 0.114 0.000 0.965 317 Y CA -0.867 57.288 58.100 0.092 0.000 1.091 317 Y CB 1.631 40.139 38.460 0.081 0.000 1.182 317 Y HN 0.260 nan 8.280 nan 0.000 0.450 318 I N 2.828 123.535 120.570 0.227 0.000 2.378 318 I HA 0.370 4.540 4.170 -0.001 0.000 0.291 318 I C 0.725 176.902 176.117 0.100 0.000 0.992 318 I CA -0.538 60.855 61.300 0.155 0.000 1.154 318 I CB 1.443 39.484 38.000 0.068 0.000 1.315 318 I HN 0.939 nan 8.210 nan 0.000 0.448 319 G N 5.909 114.794 108.800 0.142 0.000 2.198 319 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 319 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 319 G C 0.504 175.540 174.900 0.227 0.000 1.042 319 G CA -0.255 44.909 45.100 0.107 0.000 0.791 319 G HN 0.492 nan 8.290 nan 0.000 0.502 320 M N -0.864 118.846 119.600 0.184 0.000 2.428 320 M HA 0.230 4.709 4.480 -0.001 0.000 0.239 320 M C 1.288 177.505 176.300 -0.138 0.000 1.121 320 M CA 0.509 55.834 55.300 0.041 0.000 1.019 320 M CB -0.112 32.509 32.600 0.035 0.000 1.485 320 M HN 0.418 nan 8.290 nan 0.000 0.484 321 Q N 0.528 120.381 119.800 0.089 0.000 2.318 321 Q HA 0.155 4.495 4.340 -0.001 0.000 0.222 321 Q C -0.147 176.046 176.000 0.321 0.000 1.003 321 Q CA 0.023 55.909 55.803 0.139 0.000 0.936 321 Q CB 0.506 29.381 28.738 0.228 0.000 1.204 321 Q HN 0.025 nan 8.270 nan 0.000 0.524 322 D N 0.230 120.841 120.400 0.352 0.000 2.362 322 D HA 0.050 4.690 4.640 -0.001 0.000 0.242 322 D C -0.972 175.602 176.300 0.456 0.000 1.132 322 D CA 0.094 54.374 54.000 0.467 0.000 0.907 322 D CB 0.669 41.695 40.800 0.376 0.000 1.195 322 D HN 0.246 nan 8.370 nan 0.000 0.429 323 Q N 2.383 122.419 119.800 0.393 0.000 2.394 323 Q HA 0.254 4.594 4.340 -0.001 0.000 0.259 323 Q C -0.200 175.849 176.000 0.082 0.000 1.021 323 Q CA -0.551 55.456 55.803 0.341 0.000 0.805 323 Q CB 1.297 30.293 28.738 0.430 0.000 1.226 323 Q HN 0.620 nan 8.270 nan 0.000 0.476 324 W N 0.855 122.295 121.300 0.233 0.000 2.720 324 W HA 0.086 4.746 4.660 -0.001 0.000 0.301 324 W C 0.129 176.653 176.519 0.008 0.000 1.097 324 W CA 0.056 57.397 57.345 -0.007 0.000 1.573 324 W CB 0.036 29.401 29.460 -0.159 0.000 1.160 324 W HN 0.492 nan 8.180 nan 0.000 0.520 325 Y N 1.712 122.220 120.300 0.347 0.000 2.457 325 Y HA 0.071 4.620 4.550 -0.001 0.000 0.341 325 Y C 1.483 177.444 175.900 0.102 0.000 1.240 325 Y CA 0.738 59.015 58.100 0.294 0.000 1.437 325 Y CB 0.669 39.300 38.460 0.285 0.000 1.328 325 Y HN -0.075 nan 8.280 nan 0.000 0.588 326 S N 0.090 115.810 115.700 0.032 0.000 4.163 326 S HA 0.095 4.565 4.470 -0.001 0.000 0.164 326 S C 1.295 175.436 174.600 -0.765 0.000 0.896 326 S CA -0.225 57.780 58.200 -0.325 0.000 1.125 326 S CB -0.242 62.891 63.200 -0.113 0.000 1.698 326 S HN 0.381 nan 8.310 nan 0.000 0.817 327 F N 5.087 124.721 119.950 -0.527 0.000 2.115 327 F HA -0.073 4.454 4.527 -0.001 0.000 0.300 327 F C 2.167 177.866 175.800 -0.169 0.000 1.092 327 F CA 1.700 59.498 58.000 -0.337 0.000 1.245 327 F CB -1.552 37.331 39.000 -0.195 0.000 0.995 327 F HN 0.531 nan 8.300 nan 0.000 0.481 328 N N -0.389 118.358 118.700 0.078 0.000 2.412 328 N HA -0.074 4.666 4.740 -0.001 0.000 0.184 328 N C 1.510 177.027 175.510 0.012 0.000 1.101 328 N CA 0.560 53.651 53.050 0.068 0.000 0.881 328 N CB -0.920 37.566 38.487 -0.001 0.000 0.969 328 N HN 0.363 nan 8.380 nan 0.000 0.459 329 M N -0.186 119.407 119.600 -0.011 0.000 2.123 329 M HA -0.014 4.465 4.480 -0.001 0.000 0.263 329 M C 0.842 177.242 176.300 0.166 0.000 1.069 329 M CA 1.489 56.809 55.300 0.033 0.000 1.133 329 M CB -0.070 32.613 32.600 0.138 0.000 1.356 329 M HN -0.051 nan 8.290 nan 0.000 0.415 330 F N 1.285 121.354 119.950 0.200 0.000 2.126 330 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 330 F C 1.976 177.826 175.800 0.084 0.000 1.096 330 F CA 1.146 59.248 58.000 0.169 0.000 1.255 330 F CB -1.903 37.229 39.000 0.220 0.000 0.997 330 F HN 0.245 nan 8.300 nan 0.000 0.479 331 D N 0.309 120.813 120.400 0.173 0.000 2.123 331 D HA -0.139 4.501 4.640 -0.001 0.000 0.196 331 D C 2.384 178.535 176.300 -0.248 0.000 0.992 331 D CA 1.607 55.574 54.000 -0.055 0.000 0.833 331 D CB -0.697 39.854 40.800 -0.416 0.000 0.954 331 D HN 0.217 nan 8.370 nan 0.000 0.455 332 A N 0.477 123.070 122.820 -0.379 0.000 1.933 332 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 332 A C 2.107 179.649 177.584 -0.069 0.000 1.175 332 A CA 1.488 53.303 52.037 -0.371 0.000 0.628 332 A CB -0.550 18.257 19.000 -0.321 0.000 0.814 332 A HN 0.217 nan 8.150 nan 0.000 0.444 333 Q N -0.791 119.027 119.800 0.030 0.000 2.016 333 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 333 Q C 2.516 178.616 176.000 0.167 0.000 0.978 333 Q CA 1.316 57.206 55.803 0.144 0.000 0.833 333 Q CB -0.374 28.491 28.738 0.213 0.000 0.895 333 Q HN 0.664 nan 8.270 nan 0.000 0.427 334 A N 0.632 123.546 122.820 0.156 0.000 1.908 334 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 334 A C 1.772 179.342 177.584 -0.024 0.000 1.181 334 A CA 1.031 53.100 52.037 0.053 0.000 0.627 334 A CB -1.099 17.959 19.000 0.097 0.000 0.818 334 A HN 0.567 nan 8.150 nan 0.000 0.445 335 W N -1.553 119.642 121.300 -0.174 0.000 2.363 335 W HA -0.206 4.453 4.660 -0.001 0.000 0.296 335 W C 2.192 178.622 176.519 -0.148 0.000 1.212 335 W CA 1.622 58.865 57.345 -0.170 0.000 1.260 335 W CB -0.401 29.018 29.460 -0.069 0.000 1.131 335 W HN 0.619 nan 8.180 nan 0.000 0.530 336 Y N 1.032 121.356 120.300 0.039 0.000 2.153 336 Y HA -0.126 4.423 4.550 -0.001 0.000 0.289 336 Y C 2.458 178.289 175.900 -0.115 0.000 1.127 336 Y CA 2.374 60.465 58.100 -0.015 0.000 1.131 336 Y CB -0.992 37.467 38.460 -0.001 0.000 0.995 336 Y HN -0.142 nan 8.280 nan 0.000 0.505 337 A N 1.305 123.966 122.820 -0.265 0.000 1.892 337 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 337 A C 2.455 179.597 177.584 -0.737 0.000 1.188 337 A CA 2.206 53.888 52.037 -0.591 0.000 0.631 337 A CB -1.050 17.630 19.000 -0.532 0.000 0.822 337 A HN 0.580 nan 8.150 nan 0.000 0.447 338 R N -0.466 119.621 120.500 -0.689 0.000 2.094 338 R HA -0.235 4.104 4.340 -0.001 0.000 0.239 338 R C 1.628 177.579 176.300 -0.583 0.000 1.137 338 R CA 2.293 57.856 56.100 -0.895 0.000 0.943 338 R CB -0.585 28.989 30.300 -1.210 0.000 0.850 338 R HN 0.462 nan 8.270 nan 0.000 0.433 339 D N -0.143 119.982 120.400 -0.458 0.000 2.149 339 D HA -0.152 4.488 4.640 -0.001 0.000 0.198 339 D C 1.796 177.920 176.300 -0.293 0.000 0.990 339 D CA 1.344 55.161 54.000 -0.304 0.000 0.839 339 D CB -0.135 40.556 40.800 -0.181 0.000 0.948 339 D HN 0.261 nan 8.370 nan 0.000 0.460 340 V N -0.096 119.566 119.914 -0.420 0.000 2.323 340 V HA -0.155 3.964 4.120 -0.001 0.000 0.244 340 V C 2.098 178.058 176.094 -0.223 0.000 1.041 340 V CA 1.092 63.227 62.300 -0.276 0.000 1.025 340 V CB -0.496 31.195 31.823 -0.220 0.000 0.656 340 V HN 0.151 nan 8.190 nan 0.000 0.451 341 I N -0.112 120.216 120.570 -0.403 0.000 2.248 341 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 341 I C 2.638 178.579 176.117 -0.294 0.000 1.107 341 I CA 2.408 63.383 61.300 -0.542 0.000 1.373 341 I CB -0.220 37.408 38.000 -0.620 0.000 1.055 341 I HN 0.323 nan 8.210 nan 0.000 0.418 342 M N -0.359 119.128 119.600 -0.187 0.000 2.618 342 M HA 0.068 4.547 4.480 -0.001 0.000 0.240 342 M C 1.525 177.795 176.300 -0.049 0.000 1.123 342 M CA 0.911 56.160 55.300 -0.084 0.000 1.060 342 M CB 0.195 32.749 32.600 -0.077 0.000 1.535 342 M HN 0.509 nan 8.290 nan 0.000 0.507 343 G N 0.535 109.306 108.800 -0.048 0.000 2.195 343 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.246 343 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.246 343 G C 1.010 175.907 174.900 -0.006 0.000 0.984 343 G CA 0.457 45.555 45.100 -0.003 0.000 0.633 343 G HN 0.420 nan 8.290 nan 0.000 0.525 344 R N -0.542 119.939 120.500 -0.032 0.000 2.092 344 R HA 0.238 4.578 4.340 -0.001 0.000 0.231 344 R C 0.816 177.121 176.300 0.008 0.000 1.119 344 R CA 0.938 57.029 56.100 -0.015 0.000 0.970 344 R CB -0.047 30.234 30.300 -0.033 0.000 0.864 344 R HN 0.416 nan 8.270 nan 0.000 0.440 345 L N 1.957 123.176 121.223 -0.007 0.000 2.318 345 L HA 0.386 4.726 4.340 -0.001 0.000 0.277 345 L C -2.356 174.549 176.870 0.060 0.000 1.008 345 L CA -2.301 52.565 54.840 0.043 0.000 0.846 345 L CB 1.792 43.879 42.059 0.046 0.000 1.220 345 L HN -0.162 nan 8.230 nan 0.000 0.423 346 P HA 0.196 nan 4.420 nan 0.000 0.274 346 P C -0.850 176.525 177.300 0.125 0.000 1.237 346 P CA -0.526 62.627 63.100 0.089 0.000 0.793 346 P CB 0.715 32.461 31.700 0.076 0.000 0.977 347 L N 2.949 124.237 121.223 0.109 0.000 2.360 347 L HA 0.515 4.854 4.340 -0.001 0.000 0.271 347 L C -1.625 175.262 176.870 0.029 0.000 1.057 347 L CA -1.896 53.003 54.840 0.098 0.000 0.803 347 L CB -0.357 41.748 42.059 0.076 0.000 1.207 347 L HN 0.405 nan 8.230 nan 0.000 0.445 348 P HA 0.308 nan 4.420 nan 0.000 0.293 348 P C -0.793 176.457 177.300 -0.083 0.000 1.298 348 P CA -0.520 62.549 63.100 -0.051 0.000 0.757 348 P CB 0.220 31.882 31.700 -0.064 0.000 1.262 349 S N -1.376 114.287 115.700 -0.060 0.000 2.614 349 S HA 0.169 4.638 4.470 -0.001 0.000 0.265 349 S C 1.178 175.722 174.600 -0.092 0.000 1.303 349 S CA -0.668 57.497 58.200 -0.058 0.000 1.000 349 S CB 0.868 64.049 63.200 -0.031 0.000 0.935 349 S HN 0.446 nan 8.310 nan 0.000 0.551 350 K N 0.570 120.922 120.400 -0.080 0.000 2.152 350 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 350 K C 1.946 178.502 176.600 -0.074 0.000 1.048 350 K CA 1.577 57.808 56.287 -0.094 0.000 0.933 350 K CB -0.169 32.284 32.500 -0.079 0.000 0.721 350 K HN 0.726 nan 8.250 nan 0.000 0.447 351 E N 0.218 120.389 120.200 -0.048 0.000 2.047 351 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 351 E C 1.865 178.458 176.600 -0.011 0.000 0.987 351 E CA 1.335 57.721 56.400 -0.024 0.000 0.799 351 E CB 0.064 29.755 29.700 -0.014 0.000 0.752 351 E HN 0.425 nan 8.360 nan 0.000 0.449 352 E N 0.456 120.645 120.200 -0.019 0.000 2.106 352 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 352 E C 2.176 178.784 176.600 0.014 0.000 0.984 352 E CA 0.803 57.209 56.400 0.010 0.000 0.806 352 E CB -0.114 29.592 29.700 0.009 0.000 0.750 352 E HN 0.259 nan 8.360 nan 0.000 0.458 353 M N 0.810 120.339 119.600 -0.118 0.000 2.082 353 M HA -0.215 4.264 4.480 -0.001 0.000 0.258 353 M C 2.286 178.651 176.300 0.107 0.000 1.069 353 M CA 1.554 56.754 55.300 -0.167 0.000 1.102 353 M CB -0.271 32.100 32.600 -0.383 0.000 1.336 353 M HN -0.098 nan 8.290 nan 0.000 0.404 354 K N 0.338 120.765 120.400 0.046 0.000 2.097 354 K HA -0.025 4.294 4.320 -0.001 0.000 0.205 354 K C 1.954 178.623 176.600 0.115 0.000 1.050 354 K CA 1.485 57.817 56.287 0.075 0.000 0.938 354 K CB -0.377 32.134 32.500 0.018 0.000 0.718 354 K HN 0.322 nan 8.250 nan 0.000 0.442 355 A N 1.063 123.941 122.820 0.097 0.000 1.902 355 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 355 A C 2.086 179.763 177.584 0.154 0.000 1.181 355 A CA 2.056 54.153 52.037 0.100 0.000 0.623 355 A CB -0.705 18.338 19.000 0.071 0.000 0.818 355 A HN 0.462 nan 8.150 nan 0.000 0.443 356 D N -0.457 120.081 120.400 0.229 0.000 2.117 356 D HA -0.099 4.540 4.640 -0.001 0.000 0.198 356 D C 1.920 178.473 176.300 0.421 0.000 0.982 356 D CA 1.592 55.791 54.000 0.332 0.000 0.828 356 D CB 0.085 41.162 40.800 0.462 0.000 0.967 356 D HN 0.355 nan 8.370 nan 0.000 0.464 357 S N 0.197 116.155 115.700 0.430 0.000 2.402 357 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 357 S C 1.896 176.736 174.600 0.401 0.000 1.021 357 S CA 0.680 59.203 58.200 0.538 0.000 0.974 357 S CB -0.138 63.367 63.200 0.510 0.000 0.800 357 S HN 0.360 nan 8.310 nan 0.000 0.484 358 M N 1.658 121.406 119.600 0.246 0.000 2.117 358 M HA -0.103 4.377 4.480 -0.001 0.000 0.262 358 M C 2.142 178.488 176.300 0.075 0.000 1.065 358 M CA 1.571 56.963 55.300 0.152 0.000 1.114 358 M CB -0.382 32.278 32.600 0.099 0.000 1.361 358 M HN 0.335 nan 8.290 nan 0.000 0.408 359 A N -0.102 122.745 122.820 0.044 0.000 1.883 359 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 359 A C 1.694 179.135 177.584 -0.240 0.000 1.186 359 A CA 1.930 53.910 52.037 -0.095 0.000 0.624 359 A CB -1.608 17.319 19.000 -0.122 0.000 0.822 359 A HN 0.819 nan 8.150 nan 0.000 0.444 360 W N -0.529 120.572 121.300 -0.331 0.000 2.374 360 W HA -0.116 4.543 4.660 -0.001 0.000 0.288 360 W C 2.463 178.610 176.519 -0.619 0.000 1.218 360 W CA 1.670 58.597 57.345 -0.697 0.000 1.245 360 W CB -0.119 28.335 29.460 -1.677 0.000 1.126 360 W HN 0.371 nan 8.180 nan 0.000 0.545 361 R N 1.035 121.444 120.500 -0.153 0.000 2.093 361 R HA -0.069 4.270 4.340 -0.001 0.000 0.224 361 R C 1.649 177.944 176.300 -0.009 0.000 1.101 361 R CA 1.808 57.941 56.100 0.054 0.000 0.979 361 R CB -0.724 29.721 30.300 0.242 0.000 0.877 361 R HN 0.168 nan 8.270 nan 0.000 0.441 362 E N 0.053 120.228 120.200 -0.042 0.000 2.085 362 E HA -0.241 4.108 4.350 -0.001 0.000 0.194 362 E C 1.683 178.222 176.600 -0.101 0.000 0.994 362 E CA 1.702 58.065 56.400 -0.062 0.000 0.801 362 E CB -0.049 29.612 29.700 -0.066 0.000 0.743 362 E HN 0.176 nan 8.360 nan 0.000 0.453 363 K N 1.121 121.434 120.400 -0.145 0.000 2.116 363 K HA -0.126 4.193 4.320 -0.001 0.000 0.203 363 K C 1.956 178.404 176.600 -0.254 0.000 1.052 363 K CA 1.054 57.241 56.287 -0.167 0.000 0.952 363 K CB 0.079 32.480 32.500 -0.165 0.000 0.729 363 K HN -0.012 nan 8.250 nan 0.000 0.446 364 E N 0.401 120.411 120.200 -0.318 0.000 2.130 364 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 364 E C 1.694 178.158 176.600 -0.226 0.000 0.998 364 E CA 1.369 57.506 56.400 -0.440 0.000 0.806 364 E CB -0.048 29.548 29.700 -0.174 0.000 0.738 364 E HN 0.372 nan 8.360 nan 0.000 0.459 365 L N -0.126 121.021 121.223 -0.126 0.000 2.217 365 L HA -0.090 4.249 4.340 -0.001 0.000 0.211 365 L C 2.523 179.342 176.870 -0.084 0.000 1.107 365 L CA 0.832 55.627 54.840 -0.074 0.000 0.783 365 L CB -0.241 41.794 42.059 -0.039 0.000 0.919 365 L HN 0.088 nan 8.230 nan 0.000 0.442 366 T N 0.284 114.772 114.554 -0.110 0.000 2.849 366 T HA -0.088 4.262 4.350 -0.001 0.000 0.270 366 T C 0.732 175.368 174.700 -0.106 0.000 1.066 366 T CA 0.662 62.700 62.100 -0.104 0.000 1.130 366 T CB -0.151 68.647 68.868 -0.117 0.000 0.864 366 T HN -0.127 nan 8.240 nan 0.000 0.481 367 L N 1.689 122.830 121.223 -0.135 0.000 2.360 367 L HA 0.176 4.516 4.340 -0.001 0.000 0.276 367 L C 1.068 177.887 176.870 -0.085 0.000 1.121 367 L CA 0.292 55.052 54.840 -0.133 0.000 0.845 367 L CB 1.019 42.969 42.059 -0.181 0.000 1.143 367 L HN -0.019 nan 8.230 nan 0.000 0.452 368 V N 0.190 120.055 119.914 -0.082 0.000 2.911 368 V HA 0.154 4.274 4.120 -0.001 0.000 0.237 368 V C 0.841 176.901 176.094 -0.057 0.000 1.156 368 V CA 0.674 62.939 62.300 -0.057 0.000 1.180 368 V CB 0.252 32.041 31.823 -0.056 0.000 0.932 368 V HN 0.817 nan 8.190 nan 0.000 0.483 369 T N -1.628 112.870 114.554 -0.094 0.000 2.902 369 T HA 0.712 5.061 4.350 -0.001 0.000 0.283 369 T C 1.238 175.837 174.700 -0.168 0.000 1.009 369 T CA 0.159 62.195 62.100 -0.106 0.000 1.051 369 T CB 2.036 70.832 68.868 -0.119 0.000 0.999 369 T HN 0.301 nan 8.240 nan 0.000 0.474 370 A N 1.464 124.209 122.820 -0.126 0.000 1.915 370 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 370 A C 2.213 179.378 177.584 -0.699 0.000 1.198 370 A CA 2.554 54.447 52.037 -0.240 0.000 0.647 370 A CB -1.385 17.625 19.000 0.018 0.000 0.825 370 A HN 1.102 nan 8.150 nan 0.000 0.456 371 E N -0.136 119.721 120.200 -0.571 0.000 2.097 371 E HA -0.263 4.087 4.350 -0.001 0.000 0.196 371 E C 1.853 177.909 176.600 -0.907 0.000 1.000 371 E CA 1.869 57.730 56.400 -0.898 0.000 0.804 371 E CB -0.283 29.226 29.700 -0.319 0.000 0.740 371 E HN 0.748 nan 8.360 nan 0.000 0.454 372 E N -0.342 119.558 120.200 -0.500 0.000 2.106 372 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 372 E C 2.134 178.540 176.600 -0.323 0.000 0.984 372 E CA 1.344 57.550 56.400 -0.323 0.000 0.806 372 E CB -0.069 29.510 29.700 -0.202 0.000 0.750 372 E HN 0.422 nan 8.360 nan 0.000 0.458 373 M N 0.093 119.421 119.600 -0.453 0.000 2.074 373 M HA -0.165 4.315 4.480 -0.001 0.000 0.259 373 M C 2.462 178.482 176.300 -0.468 0.000 1.079 373 M CA 1.649 56.725 55.300 -0.373 0.000 1.119 373 M CB -0.704 31.706 32.600 -0.317 0.000 1.297 373 M HN 0.256 nan 8.290 nan 0.000 0.416 374 Y N -0.063 119.661 120.300 -0.960 0.000 2.384 374 Y HA -0.098 4.451 4.550 -0.001 0.000 0.289 374 Y C 2.053 177.906 175.900 -0.078 0.000 1.152 374 Y CA 1.387 59.099 58.100 -0.647 0.000 1.258 374 Y CB -2.195 35.675 38.460 -0.985 0.000 0.979 374 Y HN 0.140 nan 8.280 nan 0.000 0.549 375 T N 0.028 114.508 114.554 -0.124 0.000 2.857 375 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 375 T C 1.449 176.232 174.700 0.138 0.000 1.048 375 T CA 1.367 63.521 62.100 0.090 0.000 1.139 375 T CB -0.687 68.157 68.868 -0.040 0.000 0.874 375 T HN 0.592 nan 8.240 nan 0.000 0.455 376 Y N 1.972 122.266 120.300 -0.008 0.000 2.097 376 Y HA -0.234 4.316 4.550 -0.001 0.000 0.282 376 Y C 2.715 178.747 175.900 0.220 0.000 1.152 376 Y CA 1.841 59.989 58.100 0.080 0.000 1.136 376 Y CB -0.446 38.046 38.460 0.053 0.000 0.975 376 Y HN 0.149 nan 8.280 nan 0.000 0.498 377 Q N -0.293 119.682 119.800 0.291 0.000 2.096 377 Q HA -0.144 4.196 4.340 -0.001 0.000 0.204 377 Q C 2.448 178.472 176.000 0.039 0.000 0.982 377 Q CA 1.855 57.822 55.803 0.274 0.000 0.850 377 Q CB -0.708 28.320 28.738 0.483 0.000 0.901 377 Q HN 0.654 nan 8.270 nan 0.000 0.422 378 G N 0.444 109.252 108.800 0.013 0.000 2.442 378 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.219 378 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.219 378 G C 0.952 175.791 174.900 -0.100 0.000 1.141 378 G CA 1.070 46.072 45.100 -0.162 0.000 0.763 378 G HN 0.376 nan 8.290 nan 0.000 0.554 379 D N -0.688 119.712 120.400 -0.001 0.000 2.178 379 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 379 D C 1.902 178.266 176.300 0.108 0.000 0.980 379 D CA 0.838 54.854 54.000 0.028 0.000 0.842 379 D CB -0.236 40.577 40.800 0.022 0.000 0.948 379 D HN 0.419 nan 8.370 nan 0.000 0.472 380 Y N 1.506 121.772 120.300 -0.057 0.000 2.109 380 Y HA -0.101 4.449 4.550 -0.001 0.000 0.285 380 Y C 2.178 177.954 175.900 -0.207 0.000 1.131 380 Y CA 1.056 59.038 58.100 -0.197 0.000 1.121 380 Y CB -0.696 37.576 38.460 -0.313 0.000 0.987 380 Y HN -0.136 nan 8.280 nan 0.000 0.495 381 I N 0.484 120.726 120.570 -0.548 0.000 2.194 381 I HA -0.358 3.811 4.170 -0.001 0.000 0.246 381 I C 2.515 178.394 176.117 -0.397 0.000 1.093 381 I CA 1.923 62.878 61.300 -0.574 0.000 1.355 381 I CB -0.540 37.178 38.000 -0.471 0.000 1.046 381 I HN 0.293 nan 8.210 nan 0.000 0.413 382 Q N 1.371 120.997 119.800 -0.291 0.000 2.096 382 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 382 Q C 1.934 177.837 176.000 -0.161 0.000 0.982 382 Q CA 1.999 57.671 55.803 -0.218 0.000 0.850 382 Q CB -0.462 28.189 28.738 -0.145 0.000 0.901 382 Q HN 0.429 nan 8.270 nan 0.000 0.422 383 N N -0.619 118.000 118.700 -0.135 0.000 2.104 383 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 383 N C 1.703 177.111 175.510 -0.170 0.000 1.024 383 N CA 1.513 54.505 53.050 -0.097 0.000 0.853 383 N CB -0.094 38.383 38.487 -0.017 0.000 1.008 383 N HN 0.349 nan 8.380 nan 0.000 0.424 384 L N 1.185 122.230 121.223 -0.296 0.000 2.056 384 L HA -0.111 4.228 4.340 -0.001 0.000 0.207 384 L C 2.401 179.200 176.870 -0.118 0.000 1.078 384 L CA 0.832 55.503 54.840 -0.282 0.000 0.749 384 L CB -0.405 41.408 42.059 -0.410 0.000 0.901 384 L HN 0.273 nan 8.230 nan 0.000 0.433 385 I N -3.859 116.637 120.570 -0.123 0.000 3.251 385 I HA -0.060 4.110 4.170 -0.001 0.000 0.277 385 I C 1.150 177.273 176.117 0.009 0.000 1.268 385 I CA 0.837 62.124 61.300 -0.022 0.000 1.449 385 I CB -0.345 37.662 38.000 0.011 0.000 1.083 385 I HN 0.046 nan 8.210 nan 0.000 0.464 386 D N 1.328 121.714 120.400 -0.023 0.000 2.347 386 D HA 0.054 4.694 4.640 -0.001 0.000 0.215 386 D C 1.945 178.268 176.300 0.037 0.000 0.976 386 D CA 1.022 55.022 54.000 0.001 0.000 0.884 386 D CB 0.173 40.965 40.800 -0.014 0.000 0.915 386 D HN 0.477 nan 8.370 nan 0.000 0.526 387 M N -0.505 119.131 119.600 0.059 0.000 2.382 387 M HA 0.089 4.569 4.480 -0.001 0.000 0.247 387 M C 0.507 176.893 176.300 0.143 0.000 1.104 387 M CA 0.332 55.697 55.300 0.108 0.000 1.030 387 M CB 0.657 33.346 32.600 0.148 0.000 1.424 387 M HN -0.102 nan 8.290 nan 0.000 0.486 388 T N -3.332 111.315 114.554 0.155 0.000 2.864 388 T HA 0.271 4.621 4.350 -0.001 0.000 0.289 388 T C 0.116 174.935 174.700 0.197 0.000 1.082 388 T CA -0.780 61.444 62.100 0.207 0.000 1.009 388 T CB 1.648 70.709 68.868 0.323 0.000 1.234 388 T HN 0.154 nan 8.240 nan 0.000 0.526 389 D N -0.664 119.885 120.400 0.248 0.000 2.324 389 D HA -0.029 4.610 4.640 -0.001 0.000 0.235 389 D C 0.119 176.523 176.300 0.173 0.000 1.095 389 D CA -0.401 53.714 54.000 0.192 0.000 0.871 389 D CB -0.844 40.063 40.800 0.179 0.000 0.906 389 D HN 0.543 nan 8.370 nan 0.000 0.522 390 Y N 2.382 122.651 120.300 -0.052 0.000 2.721 390 Y HA 0.113 4.663 4.550 -0.001 0.000 0.329 390 Y C -1.851 173.960 175.900 -0.149 0.000 1.211 390 Y CA -1.951 55.899 58.100 -0.417 0.000 1.512 390 Y CB 0.220 38.303 38.460 -0.629 0.000 1.249 390 Y HN -0.048 nan 8.280 nan 0.000 0.549 391 P HA -0.016 nan 4.420 nan 0.000 0.264 391 P C -1.102 176.160 177.300 -0.063 0.000 1.193 391 P CA 0.181 63.131 63.100 -0.250 0.000 0.763 391 P CB 0.433 31.934 31.700 -0.332 0.000 0.810 392 S N 3.515 119.223 115.700 0.013 0.000 2.404 392 S HA 0.504 4.974 4.470 -0.001 0.000 0.309 392 S C 0.270 174.905 174.600 0.060 0.000 1.076 392 S CA -0.722 57.494 58.200 0.026 0.000 1.095 392 S CB -0.601 62.574 63.200 -0.042 0.000 0.972 392 S HN 0.313 nan 8.310 nan 0.000 0.484 393 F N 0.295 120.251 119.950 0.010 0.000 2.299 393 F HA 0.551 5.078 4.527 -0.001 0.000 0.293 393 F C 0.455 176.279 175.800 0.040 0.000 1.252 393 F CA -1.535 56.479 58.000 0.022 0.000 1.160 393 F CB 0.012 39.039 39.000 0.045 0.000 1.405 393 F HN 0.389 nan 8.300 nan 0.000 0.517 394 D N 0.599 121.089 120.400 0.150 0.000 2.411 394 D HA 0.179 4.819 4.640 -0.001 0.000 0.225 394 D C 0.850 177.176 176.300 0.044 0.000 1.156 394 D CA 0.003 54.028 54.000 0.042 0.000 0.874 394 D CB 0.555 41.412 40.800 0.094 0.000 1.034 394 D HN 0.577 nan 8.370 nan 0.000 0.502 395 I N 5.850 126.353 120.570 -0.112 0.000 2.202 395 I HA -0.097 4.073 4.170 -0.001 0.000 0.242 395 I C -0.925 175.280 176.117 0.146 0.000 1.091 395 I CA 0.605 61.905 61.300 -0.001 0.000 1.368 395 I CB -0.581 37.336 38.000 -0.138 0.000 1.058 395 I HN 0.389 nan 8.210 nan 0.000 0.410 396 P HA -0.230 nan 4.420 nan 0.000 0.215 396 P C 1.509 178.886 177.300 0.128 0.000 1.157 396 P CA 2.103 65.272 63.100 0.114 0.000 0.874 396 P CB -0.106 31.635 31.700 0.068 0.000 0.790 397 A N -1.042 121.841 122.820 0.106 0.000 1.978 397 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 397 A C 2.097 179.735 177.584 0.089 0.000 1.170 397 A CA 2.415 54.509 52.037 0.094 0.000 0.636 397 A CB -1.846 17.205 19.000 0.085 0.000 0.810 397 A HN 0.231 nan 8.150 nan 0.000 0.448 398 T N 0.406 115.044 114.554 0.141 0.000 2.857 398 T HA -0.103 4.247 4.350 -0.001 0.000 0.266 398 T C 1.735 176.466 174.700 0.052 0.000 1.048 398 T CA 1.157 63.300 62.100 0.072 0.000 1.139 398 T CB -0.383 68.649 68.868 0.273 0.000 0.874 398 T HN 0.476 nan 8.240 nan 0.000 0.455 399 N N 1.370 120.220 118.700 0.251 0.000 2.104 399 N HA -0.073 4.666 4.740 -0.001 0.000 0.190 399 N C 1.821 177.444 175.510 0.188 0.000 1.024 399 N CA 0.993 54.234 53.050 0.319 0.000 0.853 399 N CB -0.233 38.502 38.487 0.414 0.000 1.008 399 N HN 0.200 nan 8.380 nan 0.000 0.424 400 K N 0.533 121.014 120.400 0.134 0.000 2.063 400 K HA -0.015 4.305 4.320 -0.001 0.000 0.208 400 K C 2.095 178.716 176.600 0.036 0.000 1.048 400 K CA 1.177 57.520 56.287 0.094 0.000 0.928 400 K CB -1.232 31.312 32.500 0.074 0.000 0.713 400 K HN 0.276 nan 8.250 nan 0.000 0.442 401 T N 0.854 115.372 114.554 -0.060 0.000 2.746 401 T HA -0.093 4.257 4.350 -0.001 0.000 0.267 401 T C 1.745 176.286 174.700 -0.264 0.000 1.039 401 T CA 1.166 63.149 62.100 -0.196 0.000 1.142 401 T CB -0.373 68.271 68.868 -0.373 0.000 0.866 401 T HN -0.002 nan 8.240 nan 0.000 0.444 402 F N 0.994 120.777 119.950 -0.278 0.000 2.134 402 F HA 0.026 4.553 4.527 -0.001 0.000 0.299 402 F C 2.122 177.897 175.800 -0.042 0.000 1.097 402 F CA 0.336 58.142 58.000 -0.323 0.000 1.264 402 F CB -0.869 37.485 39.000 -1.077 0.000 1.001 402 F HN 0.062 nan 8.300 nan 0.000 0.479 403 L N 0.328 121.646 121.223 0.159 0.000 2.046 403 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 403 L C 2.087 179.087 176.870 0.217 0.000 1.077 403 L CA 1.860 56.870 54.840 0.283 0.000 0.747 403 L CB -0.792 41.427 42.059 0.265 0.000 0.896 403 L HN 0.161 nan 8.230 nan 0.000 0.432 404 E N -1.378 118.883 120.200 0.101 0.000 2.077 404 E HA -0.281 4.068 4.350 -0.001 0.000 0.193 404 E C 1.822 178.367 176.600 -0.091 0.000 0.989 404 E CA 1.423 57.796 56.400 -0.044 0.000 0.800 404 E CB -0.510 29.233 29.700 0.072 0.000 0.746 404 E HN 0.705 nan 8.360 nan 0.000 0.452 405 W N 2.497 123.766 121.300 -0.052 0.000 2.338 405 W HA -0.205 4.454 4.660 -0.001 0.000 0.304 405 W C 1.888 178.457 176.519 0.084 0.000 1.212 405 W CA 1.282 58.670 57.345 0.072 0.000 1.264 405 W CB -0.032 29.423 29.460 -0.008 0.000 1.142 405 W HN -0.195 nan 8.180 nan 0.000 0.512 406 K N -0.244 120.085 120.400 -0.119 0.000 2.026 406 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 406 K C 2.091 178.549 176.600 -0.235 0.000 1.048 406 K CA 1.917 58.014 56.287 -0.317 0.000 0.929 406 K CB -1.287 31.196 32.500 -0.028 0.000 0.713 406 K HN 0.425 nan 8.250 nan 0.000 0.439 407 H N -0.419 118.545 119.070 -0.177 0.000 2.293 407 H HA -0.103 4.453 4.556 -0.001 0.000 0.300 407 H C 2.154 177.427 175.328 -0.092 0.000 1.082 407 H CA 1.831 57.797 56.048 -0.137 0.000 1.308 407 H CB -0.209 29.473 29.762 -0.135 0.000 1.375 407 H HN 0.520 nan 8.280 nan 0.000 0.495 408 H N 0.552 119.642 119.070 0.033 0.000 2.426 408 H HA -0.104 4.452 4.556 -0.001 0.000 0.298 408 H C 2.338 177.627 175.328 -0.065 0.000 1.107 408 H CA 0.898 56.899 56.048 -0.078 0.000 1.298 408 H CB 0.226 29.855 29.762 -0.221 0.000 1.377 408 H HN 0.256 nan 8.280 nan 0.000 0.519 409 K N 0.870 121.197 120.400 -0.122 0.000 2.057 409 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 409 K C 2.089 178.580 176.600 -0.180 0.000 1.050 409 K CA 0.970 57.030 56.287 -0.379 0.000 0.935 409 K CB 0.067 32.101 32.500 -0.776 0.000 0.715 409 K HN 0.263 nan 8.250 nan 0.000 0.439 410 K N 1.090 121.457 120.400 -0.055 0.000 2.026 410 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 410 K C 2.073 178.650 176.600 -0.038 0.000 1.048 410 K CA 1.554 57.829 56.287 -0.020 0.000 0.929 410 K CB -0.088 32.323 32.500 -0.149 0.000 0.713 410 K HN 0.208 nan 8.250 nan 0.000 0.439 411 E N 0.463 120.659 120.200 -0.007 0.000 2.033 411 E HA -0.159 4.191 4.350 -0.001 0.000 0.199 411 E C 0.605 177.205 176.600 0.001 0.000 1.011 411 E CA 0.923 57.337 56.400 0.023 0.000 0.815 411 E CB 0.025 29.785 29.700 0.098 0.000 0.755 411 E HN 0.088 nan 8.360 nan 0.000 0.451 412 N N -0.790 117.918 118.700 0.013 0.000 2.542 412 N HA 0.031 4.770 4.740 -0.001 0.000 0.288 412 N C -0.533 174.962 175.510 -0.026 0.000 1.115 412 N CA -0.217 52.823 53.050 -0.016 0.000 0.924 412 N CB 1.265 39.773 38.487 0.037 0.000 1.526 412 N HN -0.043 nan 8.380 nan 0.000 0.515 413 I N 3.013 123.476 120.570 -0.178 0.000 3.001 413 I HA 0.100 4.270 4.170 -0.001 0.000 0.268 413 I C 1.175 177.291 176.117 -0.001 0.000 1.267 413 I CA 1.135 62.263 61.300 -0.287 0.000 1.472 413 I CB 0.130 37.703 38.000 -0.711 0.000 1.089 413 I HN 0.614 nan 8.210 nan 0.000 0.468 414 M N -0.918 118.697 119.600 0.025 0.000 2.371 414 M HA 0.210 4.690 4.480 -0.001 0.000 0.246 414 M C 1.227 177.568 176.300 0.067 0.000 1.103 414 M CA 0.670 56.027 55.300 0.095 0.000 1.010 414 M CB -0.748 31.986 32.600 0.223 0.000 1.457 414 M HN 0.413 nan 8.290 nan 0.000 0.486 415 T N -3.413 111.172 114.554 0.052 0.000 3.275 415 T HA 0.146 4.495 4.350 -0.001 0.000 0.298 415 T C 1.016 175.733 174.700 0.029 0.000 0.988 415 T CA -0.523 61.591 62.100 0.023 0.000 0.936 415 T CB -0.958 67.953 68.868 0.072 0.000 1.159 415 T HN 0.235 nan 8.240 nan 0.000 0.519 416 F N 1.762 121.668 119.950 -0.073 0.000 2.293 416 F HA 0.334 4.861 4.527 -0.001 0.000 0.300 416 F C 2.062 177.798 175.800 -0.106 0.000 1.086 416 F CA 0.051 58.067 58.000 0.027 0.000 1.375 416 F CB -0.426 38.558 39.000 -0.026 0.000 1.045 416 F HN -0.011 nan 8.300 nan 0.000 0.516 417 R N 0.644 120.404 120.500 -1.234 0.000 2.316 417 R HA -0.057 4.283 4.340 -0.001 0.000 0.202 417 R C 0.436 176.513 176.300 -0.372 0.000 1.029 417 R CA 0.826 56.083 56.100 -1.405 0.000 1.018 417 R CB -0.470 29.022 30.300 -1.347 0.000 0.888 417 R HN 0.398 nan 8.270 nan 0.000 0.471 418 D N -0.518 119.797 120.400 -0.141 0.000 2.340 418 D HA 0.046 4.685 4.640 -0.001 0.000 0.217 418 D C 0.462 176.696 176.300 -0.110 0.000 1.081 418 D CA 0.350 54.330 54.000 -0.033 0.000 0.842 418 D CB 0.296 41.050 40.800 -0.077 0.000 0.934 418 D HN 0.279 nan 8.370 nan 0.000 0.511 419 H N -0.178 118.893 119.070 0.003 0.000 2.580 419 H HA 0.512 5.068 4.556 -0.001 0.000 0.324 419 H C 0.013 175.285 175.328 -0.093 0.000 1.436 419 H CA -0.200 55.777 56.048 -0.119 0.000 1.464 419 H CB 1.500 31.073 29.762 -0.314 0.000 1.752 419 H HN -0.185 nan 8.280 nan 0.000 0.726 420 S N -0.476 115.063 115.700 -0.269 0.000 2.541 420 S HA 0.487 4.957 4.470 -0.001 0.000 0.271 420 S C -1.616 172.638 174.600 -0.577 0.000 1.133 420 S CA -0.731 57.299 58.200 -0.283 0.000 0.876 420 S CB 1.492 64.631 63.200 -0.101 0.000 1.105 420 S HN 0.445 nan 8.310 nan 0.000 0.470 421 Y N 0.270 120.592 120.300 0.037 0.000 2.638 421 Y HA 0.652 5.202 4.550 -0.001 0.000 0.339 421 Y C 0.041 175.914 175.900 -0.045 0.000 1.084 421 Y CA -1.338 56.764 58.100 0.003 0.000 1.068 421 Y CB 1.198 39.629 38.460 -0.048 0.000 1.294 421 Y HN 0.637 nan 8.280 nan 0.000 0.480 422 R N 0.709 121.289 120.500 0.133 0.000 2.407 422 R HA 0.568 4.907 4.340 -0.001 0.000 0.303 422 R C -0.316 175.997 176.300 0.023 0.000 0.981 422 R CA -0.511 55.621 56.100 0.054 0.000 0.905 422 R CB 1.571 31.901 30.300 0.050 0.000 1.099 422 R HN 0.728 nan 8.270 nan 0.000 0.459 423 S N 3.248 118.952 115.700 0.006 0.000 2.558 423 S HA 0.031 4.501 4.470 -0.001 0.000 0.288 423 S C 1.052 175.664 174.600 0.021 0.000 1.318 423 S CA -0.584 57.620 58.200 0.007 0.000 1.056 423 S CB 0.414 63.634 63.200 0.033 0.000 0.853 423 S HN 0.619 nan 8.310 nan 0.000 0.505 424 L N 4.595 125.829 121.223 0.019 0.000 2.567 424 L HA 0.164 4.504 4.340 -0.001 0.000 0.225 424 L C 1.635 178.548 176.870 0.071 0.000 1.119 424 L CA 0.774 55.649 54.840 0.058 0.000 0.871 424 L CB -0.922 41.196 42.059 0.099 0.000 1.036 424 L HN 0.707 nan 8.230 nan 0.000 0.459 425 M N -1.043 118.582 119.600 0.041 0.000 2.691 425 M HA 0.087 4.567 4.480 -0.001 0.000 0.261 425 M C 1.981 178.302 176.300 0.036 0.000 1.227 425 M CA 1.338 56.658 55.300 0.034 0.000 1.197 425 M CB -1.077 31.525 32.600 0.003 0.000 1.294 425 M HN 0.275 nan 8.290 nan 0.000 0.508 426 T N -3.439 111.138 114.554 0.038 0.000 3.000 426 T HA 0.431 4.780 4.350 -0.001 0.000 0.248 426 T C 1.532 176.252 174.700 0.032 0.000 1.034 426 T CA 0.908 63.029 62.100 0.035 0.000 1.060 426 T CB 0.483 69.375 68.868 0.040 0.000 0.983 426 T HN 0.499 nan 8.240 nan 0.000 0.482 427 G N 1.598 110.418 108.800 0.033 0.000 2.217 427 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.246 427 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.246 427 G C 0.265 175.180 174.900 0.025 0.000 0.990 427 G CA 0.037 45.155 45.100 0.030 0.000 0.627 427 G HN 0.794 nan 8.290 nan 0.000 0.522 428 T N 1.515 116.083 114.554 0.024 0.000 2.908 428 T HA 0.414 4.763 4.350 -0.001 0.000 0.301 428 T C 0.448 175.154 174.700 0.009 0.000 1.019 428 T CA 0.848 62.958 62.100 0.017 0.000 1.152 428 T CB 1.446 70.326 68.868 0.020 0.000 0.966 428 T HN 0.567 nan 8.240 nan 0.000 0.540 429 M N 3.242 122.845 119.600 0.005 0.000 2.233 429 M HA 0.574 5.053 4.480 -0.001 0.000 0.355 429 M C -0.007 176.283 176.300 -0.017 0.000 1.191 429 M CA -0.469 54.831 55.300 -0.000 0.000 1.101 429 M CB 0.575 33.176 32.600 0.001 0.000 1.592 429 M HN 0.716 nan 8.290 nan 0.000 0.461 430 A N 7.034 129.839 122.820 -0.025 0.000 2.440 430 A HA 0.614 4.934 4.320 -0.001 0.000 0.251 430 A C -2.411 175.153 177.584 -0.034 0.000 1.089 430 A CA -1.212 50.799 52.037 -0.043 0.000 0.779 430 A CB -0.888 18.079 19.000 -0.054 0.000 1.022 430 A HN 0.704 nan 8.150 nan 0.000 0.492 431 P HA 0.143 nan 4.420 nan 0.000 0.272 431 P C -0.382 176.906 177.300 -0.020 0.000 1.240 431 P CA -0.456 62.626 63.100 -0.030 0.000 0.791 431 P CB 0.537 32.216 31.700 -0.035 0.000 0.978 432 K N 0.736 121.122 120.400 -0.022 0.000 2.414 432 K HA -0.020 4.299 4.320 -0.001 0.000 0.272 432 K C 0.474 177.081 176.600 0.012 0.000 0.993 432 K CA -0.014 56.269 56.287 -0.007 0.000 0.964 432 K CB -0.044 32.438 32.500 -0.030 0.000 0.925 432 K HN 0.512 nan 8.250 nan 0.000 0.487 433 H N 1.278 120.303 119.070 -0.076 0.000 2.679 433 H HA 0.023 4.579 4.556 -0.001 0.000 0.369 433 H C 0.755 176.001 175.328 -0.138 0.000 1.178 433 H CA 0.359 56.297 56.048 -0.184 0.000 1.419 433 H CB 0.820 30.486 29.762 -0.160 0.000 1.458 433 H HN 0.744 nan 8.280 nan 0.000 0.605 434 H N -0.264 118.325 119.070 -0.802 0.000 2.561 434 H HA 0.153 4.709 4.556 -0.001 0.000 0.278 434 H C -0.408 174.718 175.328 -0.338 0.000 1.014 434 H CA 0.705 56.444 56.048 -0.515 0.000 1.211 434 H CB -0.046 29.425 29.762 -0.485 0.000 1.365 434 H HN 0.319 nan 8.280 nan 0.000 0.594 435 T N 1.182 115.576 114.554 -0.266 0.000 2.933 435 T HA 0.355 4.704 4.350 -0.001 0.000 0.305 435 T C -2.887 171.914 174.700 0.168 0.000 1.092 435 T CA -1.534 60.609 62.100 0.073 0.000 1.008 435 T CB 2.429 71.414 68.868 0.195 0.000 1.102 435 T HN -0.073 nan 8.240 nan 0.000 0.469 436 P HA 0.111 nan 4.420 nan 0.000 0.271 436 P C 0.070 177.434 177.300 0.107 0.000 1.218 436 P CA -0.458 62.705 63.100 0.106 0.000 0.780 436 P CB 0.670 32.394 31.700 0.041 0.000 0.901 437 W N 4.480 125.739 121.300 -0.068 0.000 2.321 437 W HA -0.215 4.444 4.660 -0.001 0.000 0.306 437 W C 1.672 178.051 176.519 -0.234 0.000 1.217 437 W CA 1.292 58.477 57.345 -0.267 0.000 1.257 437 W CB -0.719 28.461 29.460 -0.466 0.000 1.145 437 W HN 0.329 nan 8.180 nan 0.000 0.509 438 I N 0.579 120.989 120.570 -0.267 0.000 2.756 438 I HA -0.207 3.962 4.170 -0.001 0.000 0.262 438 I C 1.367 177.187 176.117 -0.495 0.000 1.225 438 I CA 1.927 62.920 61.300 -0.510 0.000 1.472 438 I CB -0.354 37.576 38.000 -0.117 0.000 1.094 438 I HN -0.076 nan 8.210 nan 0.000 0.454 439 D N 0.646 120.862 120.400 -0.306 0.000 2.423 439 D HA 0.259 4.899 4.640 -0.001 0.000 0.208 439 D C 1.100 177.303 176.300 -0.161 0.000 1.068 439 D CA 0.417 54.288 54.000 -0.216 0.000 0.860 439 D CB 0.306 41.047 40.800 -0.098 0.000 0.992 439 D HN 0.303 nan 8.370 nan 0.000 0.504 440 A N 1.502 124.255 122.820 -0.112 0.000 2.981 440 A HA 0.101 4.421 4.320 -0.001 0.000 0.280 440 A C 1.103 178.714 177.584 0.045 0.000 1.797 440 A CA -0.113 51.988 52.037 0.106 0.000 1.456 440 A CB -0.579 18.680 19.000 0.431 0.000 1.057 440 A HN 0.012 nan 8.150 nan 0.000 0.602 441 L N 0.300 121.496 121.223 -0.045 0.000 2.465 441 L HA 0.018 4.358 4.340 -0.001 0.000 0.224 441 L C 0.684 177.655 176.870 0.168 0.000 1.145 441 L CA 1.137 55.933 54.840 -0.073 0.000 0.834 441 L CB -0.383 41.587 42.059 -0.147 0.000 0.944 441 L HN 0.556 nan 8.230 nan 0.000 0.451 442 D N -0.481 120.063 120.400 0.240 0.000 2.373 442 D HA 0.067 4.707 4.640 -0.001 0.000 0.227 442 D C 0.465 176.982 176.300 0.362 0.000 1.091 442 D CA -0.244 53.924 54.000 0.281 0.000 0.840 442 D CB 1.081 42.011 40.800 0.215 0.000 1.060 442 D HN 0.156 nan 8.370 nan 0.000 0.502 443 D N 1.078 121.717 120.400 0.400 0.000 2.340 443 D HA -0.069 4.571 4.640 -0.001 0.000 0.220 443 D C 0.514 176.924 176.300 0.183 0.000 1.039 443 D CA -0.159 54.066 54.000 0.375 0.000 0.866 443 D CB -0.302 40.767 40.800 0.448 0.000 0.913 443 D HN 0.197 nan 8.370 nan 0.000 0.523 444 S N 0.511 116.324 115.700 0.188 0.000 2.576 444 S HA 0.086 4.555 4.470 -0.001 0.000 0.276 444 S C 1.304 176.000 174.600 0.159 0.000 1.339 444 S CA -0.914 57.380 58.200 0.155 0.000 1.039 444 S CB 1.380 64.672 63.200 0.154 0.000 0.902 444 S HN 0.099 nan 8.310 nan 0.000 0.516 445 L N 1.880 123.199 121.223 0.160 0.000 2.012 445 L HA -0.073 4.267 4.340 -0.001 0.000 0.210 445 L C 2.213 179.212 176.870 0.214 0.000 1.073 445 L CA 2.346 57.296 54.840 0.183 0.000 0.748 445 L CB -2.042 40.143 42.059 0.210 0.000 0.891 445 L HN 1.070 nan 8.230 nan 0.000 0.431 446 E N -0.269 120.040 120.200 0.182 0.000 2.049 446 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 446 E C 2.101 178.801 176.600 0.167 0.000 1.007 446 E CA 1.681 58.176 56.400 0.158 0.000 0.809 446 E CB -0.072 29.704 29.700 0.127 0.000 0.749 446 E HN 0.651 nan 8.360 nan 0.000 0.450 447 A N 0.253 123.184 122.820 0.187 0.000 1.883 447 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 447 A C 2.058 179.850 177.584 0.345 0.000 1.186 447 A CA 1.624 53.793 52.037 0.221 0.000 0.624 447 A CB -1.012 18.124 19.000 0.227 0.000 0.822 447 A HN 0.563 nan 8.150 nan 0.000 0.444 448 Y N 0.012 120.424 120.300 0.186 0.000 2.274 448 Y HA -0.074 4.476 4.550 -0.001 0.000 0.290 448 Y C 1.807 177.836 175.900 0.215 0.000 1.145 448 Y CA 1.784 59.982 58.100 0.162 0.000 1.203 448 Y CB -0.038 38.351 38.460 -0.119 0.000 0.984 448 Y HN 0.214 nan 8.280 nan 0.000 0.533 449 L N -0.572 120.797 121.223 0.244 0.000 2.513 449 L HA 0.057 4.397 4.340 -0.001 0.000 0.222 449 L C 1.569 178.496 176.870 0.094 0.000 1.096 449 L CA 0.307 55.231 54.840 0.141 0.000 0.857 449 L CB -0.400 41.768 42.059 0.181 0.000 1.026 449 L HN 0.158 nan 8.230 nan 0.000 0.469 450 S N 0.044 115.799 115.700 0.092 0.000 2.632 450 S HA -0.045 4.425 4.470 -0.001 0.000 0.254 450 S C 0.689 175.254 174.600 -0.059 0.000 1.291 450 S CA 0.213 58.419 58.200 0.009 0.000 0.974 450 S CB 0.581 63.770 63.200 -0.019 0.000 1.016 450 S HN 0.353 nan 8.310 nan 0.000 0.579 451 D N -1.580 118.742 120.400 -0.129 0.000 2.395 451 D HA 0.316 4.956 4.640 -0.001 0.000 0.213 451 D C 0.040 176.129 176.300 -0.350 0.000 1.110 451 D CA -0.193 53.699 54.000 -0.179 0.000 0.835 451 D CB -0.102 40.641 40.800 -0.095 0.000 0.965 451 D HN 0.384 nan 8.370 nan 0.000 0.505 452 K N 0.000 120.104 120.400 -0.493 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 452 K CA 0.000 56.020 56.287 -0.445 0.000 0.838 452 K CB 0.000 32.365 32.500 -0.225 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543