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 2bpg_1_A DATA FIRST_RESID 9 DATA SEQUENCE ETLNGGITDM LVELANFEKN VSQAIHKYNA YRKAASVIAK YPHKIKSGAE DATA SEQUENCE AKKLPGVGTK IAEKIDEFLA TGKLRKLEKI RQDDTSSSIN FLTRVTGIGP DATA SEQUENCE SAARKLVDEG IKTLEDLRKN EDKLNHHQRI GLKYFEDFEK RIPREEMLQM DATA SEQUENCE QDIVLNEVKK LDPEYIATVC GSFRRGAESS GDMDVLLTHP NFTSESSKQP DATA SEQUENCE KLLHRVVEQL QKVRFITDTL SKGETKFMGV CQLPSENXXX EYPHRRIDIR DATA SEQUENCE LIPKDQYYCG VLYFTGSDIF NKNMRAHALE KGFTINEYTI RPLGVTGVAG DATA SEQUENCE EPLPVDSEQD IFDYIQWRYR EPKDRSE 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.621 176.600 0.035 0.000 1.382 9 E CA 0.000 56.417 56.400 0.029 0.000 0.976 9 E CB 0.000 29.714 29.700 0.023 0.000 0.812 10 T N 2.437 117.011 114.554 0.034 0.000 3.580 10 T HA -0.202 4.145 4.350 -0.005 0.000 0.376 10 T C 1.364 176.092 174.700 0.047 0.000 0.765 10 T CA 0.783 62.906 62.100 0.038 0.000 1.870 10 T CB -1.515 67.371 68.868 0.030 0.000 1.788 10 T HN 0.473 nan 8.240 nan 0.000 0.692 11 L N -0.369 120.888 121.223 0.058 0.000 2.402 11 L HA -0.334 4.003 4.340 -0.005 0.000 0.240 11 L C 1.463 178.375 176.870 0.070 0.000 1.135 11 L CA 3.056 57.939 54.840 0.071 0.000 0.830 11 L CB -2.103 40.010 42.059 0.090 0.000 0.988 11 L HN 0.673 nan 8.230 nan 0.000 0.428 12 N N 1.391 120.132 118.700 0.067 0.000 2.530 12 N HA 0.138 4.874 4.740 -0.005 0.000 0.216 12 N C 1.656 177.175 175.510 0.015 0.000 1.315 12 N CA 0.268 53.344 53.050 0.043 0.000 0.858 12 N CB -0.106 38.409 38.487 0.047 0.000 1.138 12 N HN 0.648 nan 8.380 nan 0.000 0.473 13 G N 0.716 109.532 108.800 0.027 0.000 2.456 13 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.213 13 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.213 13 G C 1.577 176.463 174.900 -0.023 0.000 1.215 13 G CA 0.536 45.642 45.100 0.009 0.000 0.805 13 G HN 0.353 nan 8.290 nan 0.000 0.537 14 G N 1.187 110.002 108.800 0.025 0.000 2.574 14 G HA2 -0.348 3.609 3.960 -0.005 0.000 0.220 14 G HA3 -0.348 3.609 3.960 -0.005 0.000 0.220 14 G C 1.828 176.527 174.900 -0.335 0.000 1.173 14 G CA 1.151 46.270 45.100 0.032 0.000 0.772 14 G HN 0.506 nan 8.290 nan 0.000 0.585 15 I N 1.090 121.469 120.570 -0.319 0.000 2.163 15 I HA -0.221 3.946 4.170 -0.005 0.000 0.243 15 I C 3.006 178.929 176.117 -0.324 0.000 1.085 15 I CA 2.448 63.467 61.300 -0.468 0.000 1.347 15 I CB -0.339 37.538 38.000 -0.206 0.000 1.044 15 I HN 0.319 nan 8.210 nan 0.000 0.408 16 T N -0.593 113.856 114.554 -0.175 0.000 2.708 16 T HA -0.185 4.161 4.350 -0.005 0.000 0.266 16 T C 1.510 176.131 174.700 -0.131 0.000 1.037 16 T CA 1.538 63.566 62.100 -0.119 0.000 1.146 16 T CB -0.781 68.049 68.868 -0.063 0.000 0.865 16 T HN 0.350 nan 8.240 nan 0.000 0.435 17 D N 1.153 121.475 120.400 -0.129 0.000 2.127 17 D HA -0.144 4.493 4.640 -0.005 0.000 0.190 17 D C 2.052 178.266 176.300 -0.143 0.000 1.000 17 D CA 1.188 55.126 54.000 -0.102 0.000 0.839 17 D CB -0.511 40.249 40.800 -0.067 0.000 0.955 17 D HN 0.179 nan 8.370 nan 0.000 0.446 18 M N 0.138 119.580 119.600 -0.262 0.000 2.073 18 M HA -0.195 4.282 4.480 -0.005 0.000 0.258 18 M C 1.969 178.134 176.300 -0.225 0.000 1.070 18 M CA 1.321 56.441 55.300 -0.300 0.000 1.103 18 M CB -0.606 31.567 32.600 -0.712 0.000 1.321 18 M HN 0.043 nan 8.290 nan 0.000 0.405 19 L N -0.082 121.011 121.223 -0.217 0.000 1.997 19 L HA -0.208 4.129 4.340 -0.005 0.000 0.216 19 L C 2.664 179.447 176.870 -0.145 0.000 1.074 19 L CA 1.736 56.490 54.840 -0.143 0.000 0.763 19 L CB -1.552 40.463 42.059 -0.075 0.000 0.890 19 L HN 0.281 nan 8.230 nan 0.000 0.434 20 V N -0.521 119.333 119.914 -0.100 0.000 2.287 20 V HA -0.336 3.781 4.120 -0.005 0.000 0.248 20 V C 2.433 178.474 176.094 -0.087 0.000 1.053 20 V CA 2.069 64.329 62.300 -0.066 0.000 1.027 20 V CB -0.304 31.501 31.823 -0.030 0.000 0.646 20 V HN 0.598 nan 8.190 nan 0.000 0.447 21 E N -0.410 119.732 120.200 -0.097 0.000 2.108 21 E HA -0.322 4.025 4.350 -0.005 0.000 0.203 21 E C 2.114 178.629 176.600 -0.142 0.000 1.022 21 E CA 1.978 58.327 56.400 -0.085 0.000 0.823 21 E CB -0.372 29.285 29.700 -0.071 0.000 0.744 21 E HN 0.491 nan 8.360 nan 0.000 0.456 22 L N 0.626 121.684 121.223 -0.274 0.000 2.012 22 L HA -0.227 4.110 4.340 -0.005 0.000 0.210 22 L C 2.416 178.989 176.870 -0.496 0.000 1.073 22 L CA 1.987 56.527 54.840 -0.501 0.000 0.748 22 L CB -0.812 40.660 42.059 -0.977 0.000 0.891 22 L HN 0.105 nan 8.230 nan 0.000 0.431 23 A N 0.450 123.053 122.820 -0.362 0.000 1.877 23 A HA -0.240 4.076 4.320 -0.005 0.000 0.216 23 A C 2.096 179.824 177.584 0.240 0.000 1.186 23 A CA 1.922 54.001 52.037 0.069 0.000 0.620 23 A CB -0.906 18.210 19.000 0.194 0.000 0.822 23 A HN 0.675 nan 8.150 nan 0.000 0.443 24 N N -0.449 118.330 118.700 0.131 0.000 2.188 24 N HA -0.180 4.557 4.740 -0.005 0.000 0.184 24 N C 1.815 177.336 175.510 0.018 0.000 1.018 24 N CA 2.351 55.451 53.050 0.084 0.000 0.858 24 N CB -1.241 37.276 38.487 0.049 0.000 0.989 24 N HN 0.520 nan 8.380 nan 0.000 0.426 25 F N 1.095 121.044 119.950 -0.002 0.000 2.069 25 F HA -0.034 4.490 4.527 -0.005 0.000 0.298 25 F C 2.694 178.506 175.800 0.020 0.000 1.113 25 F CA 1.969 59.965 58.000 -0.007 0.000 1.214 25 F CB -1.337 37.644 39.000 -0.031 0.000 0.978 25 F HN 0.225 nan 8.300 nan 0.000 0.474 26 E N -0.234 119.999 120.200 0.056 0.000 2.204 26 E HA -0.153 4.194 4.350 -0.005 0.000 0.195 26 E C 2.023 178.684 176.600 0.102 0.000 0.990 26 E CA 1.525 58.004 56.400 0.132 0.000 0.821 26 E CB -0.185 29.693 29.700 0.297 0.000 0.750 26 E HN 0.683 nan 8.360 nan 0.000 0.477 27 K N 0.103 120.536 120.400 0.055 0.000 1.991 27 K HA -0.088 4.229 4.320 -0.005 0.000 0.207 27 K C 1.982 178.509 176.600 -0.121 0.000 1.045 27 K CA 2.010 58.214 56.287 -0.138 0.000 0.937 27 K CB -0.731 31.547 32.500 -0.370 0.000 0.720 27 K HN 0.145 nan 8.250 nan 0.000 0.438 28 N N 0.358 119.008 118.700 -0.082 0.000 2.176 28 N HA -0.041 4.696 4.740 -0.005 0.000 0.187 28 N C 2.079 177.574 175.510 -0.026 0.000 1.043 28 N CA 1.442 54.456 53.050 -0.060 0.000 0.851 28 N CB -0.973 37.484 38.487 -0.051 0.000 1.018 28 N HN 0.037 nan 8.380 nan 0.000 0.436 29 V N 0.437 120.347 119.914 -0.008 0.000 2.546 29 V HA -0.040 4.077 4.120 -0.005 0.000 0.254 29 V C 0.691 176.792 176.094 0.011 0.000 1.076 29 V CA 1.447 63.750 62.300 0.005 0.000 1.087 29 V CB -0.420 31.408 31.823 0.009 0.000 0.674 29 V HN 0.582 nan 8.190 nan 0.000 0.470 30 S N -2.687 113.022 115.700 0.016 0.000 2.685 30 S HA 0.388 4.855 4.470 -0.005 0.000 0.282 30 S C 0.493 175.103 174.600 0.016 0.000 1.159 30 S CA -0.136 58.079 58.200 0.025 0.000 0.833 30 S CB 2.016 65.246 63.200 0.050 0.000 1.151 30 S HN 0.365 nan 8.310 nan 0.000 0.485 31 Q N 1.591 121.405 119.800 0.022 0.000 1.969 31 Q HA 0.333 4.670 4.340 -0.005 0.000 0.198 31 Q C 0.948 176.969 176.000 0.033 0.000 0.978 31 Q CA 1.720 57.528 55.803 0.008 0.000 0.830 31 Q CB -0.987 27.757 28.738 0.009 0.000 0.896 31 Q HN 1.127 nan 8.270 nan 0.000 0.431 32 A N 0.263 123.130 122.820 0.080 0.000 2.352 32 A HA -0.250 4.067 4.320 -0.005 0.000 0.286 32 A C 0.978 178.663 177.584 0.169 0.000 1.415 32 A CA 0.852 52.970 52.037 0.135 0.000 0.784 32 A CB -1.842 17.248 19.000 0.149 0.000 1.065 32 A HN 0.638 nan 8.150 nan 0.000 0.378 33 I N -0.375 120.261 120.570 0.110 0.000 2.118 33 I HA -0.273 3.893 4.170 -0.005 0.000 0.241 33 I C 2.090 178.322 176.117 0.191 0.000 1.070 33 I CA 2.800 64.162 61.300 0.103 0.000 1.327 33 I CB -0.453 37.510 38.000 -0.062 0.000 1.034 33 I HN 0.699 nan 8.210 nan 0.000 0.405 34 H N 0.420 119.558 119.070 0.112 0.000 2.265 34 H HA -0.201 4.352 4.556 -0.005 0.000 0.295 34 H C 2.267 177.603 175.328 0.013 0.000 1.084 34 H CA 2.291 58.368 56.048 0.048 0.000 1.261 34 H CB -0.289 29.479 29.762 0.010 0.000 1.360 34 H HN 0.287 nan 8.280 nan 0.000 0.487 35 K N -0.117 120.371 120.400 0.146 0.000 2.032 35 K HA -0.229 4.088 4.320 -0.005 0.000 0.209 35 K C 2.224 178.869 176.600 0.076 0.000 1.048 35 K CA 1.650 57.922 56.287 -0.026 0.000 0.927 35 K CB -0.404 32.129 32.500 0.056 0.000 0.712 35 K HN 0.386 nan 8.250 nan 0.000 0.441 36 Y N 2.331 122.743 120.300 0.186 0.000 2.224 36 Y HA -0.228 4.319 4.550 -0.005 0.000 0.289 36 Y C 1.427 177.402 175.900 0.125 0.000 1.146 36 Y CA 1.686 59.926 58.100 0.233 0.000 1.182 36 Y CB -0.538 38.000 38.460 0.131 0.000 0.983 36 Y HN 0.126 nan 8.280 nan 0.000 0.524 37 N N 0.645 119.246 118.700 -0.164 0.000 2.039 37 N HA -0.203 4.534 4.740 -0.005 0.000 0.193 37 N C 2.176 177.526 175.510 -0.266 0.000 1.044 37 N CA 1.451 54.298 53.050 -0.338 0.000 0.847 37 N CB -0.510 37.923 38.487 -0.088 0.000 1.030 37 N HN 0.482 nan 8.380 nan 0.000 0.422 38 A N 0.965 123.686 122.820 -0.165 0.000 1.869 38 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 38 A C 1.847 179.337 177.584 -0.156 0.000 1.203 38 A CA 1.617 53.550 52.037 -0.173 0.000 0.638 38 A CB -1.360 17.503 19.000 -0.228 0.000 0.831 38 A HN 0.352 nan 8.150 nan 0.000 0.450 39 Y N 0.674 120.902 120.300 -0.119 0.000 2.062 39 Y HA -0.360 4.187 4.550 -0.006 0.000 0.276 39 Y C 2.725 178.533 175.900 -0.154 0.000 1.189 39 Y CA 2.283 60.316 58.100 -0.111 0.000 1.130 39 Y CB -0.748 37.671 38.460 -0.069 0.000 0.959 39 Y HN 0.592 nan 8.280 nan 0.000 0.499 40 R N 0.642 121.084 120.500 -0.097 0.000 2.082 40 R HA -0.188 4.148 4.340 -0.005 0.000 0.234 40 R C 2.254 178.493 176.300 -0.101 0.000 1.136 40 R CA 1.871 57.876 56.100 -0.160 0.000 0.935 40 R CB -0.764 29.331 30.300 -0.342 0.000 0.842 40 R HN 0.130 nan 8.270 nan 0.000 0.430 41 K N 1.020 121.347 120.400 -0.122 0.000 2.059 41 K HA -0.179 4.138 4.320 -0.005 0.000 0.212 41 K C 2.110 178.679 176.600 -0.051 0.000 1.050 41 K CA 1.958 58.198 56.287 -0.079 0.000 0.927 41 K CB -0.381 32.069 32.500 -0.083 0.000 0.714 41 K HN 0.377 nan 8.250 nan 0.000 0.447 42 A N 0.904 123.696 122.820 -0.048 0.000 1.933 42 A HA -0.094 4.222 4.320 -0.005 0.000 0.218 42 A C 2.364 179.933 177.584 -0.025 0.000 1.175 42 A CA 2.042 54.060 52.037 -0.032 0.000 0.628 42 A CB -0.642 18.348 19.000 -0.017 0.000 0.814 42 A HN 0.505 nan 8.150 nan 0.000 0.444 43 A N -0.393 122.415 122.820 -0.020 0.000 1.902 43 A HA -0.099 4.217 4.320 -0.005 0.000 0.217 43 A C 2.476 180.047 177.584 -0.023 0.000 1.181 43 A CA 2.240 54.261 52.037 -0.027 0.000 0.623 43 A CB -1.044 17.939 19.000 -0.029 0.000 0.818 43 A HN 0.729 nan 8.150 nan 0.000 0.443 44 S N -0.547 115.141 115.700 -0.020 0.000 2.378 44 S HA -0.182 4.285 4.470 -0.005 0.000 0.221 44 S C 1.890 176.493 174.600 0.005 0.000 1.037 44 S CA 1.962 60.158 58.200 -0.005 0.000 1.069 44 S CB -0.964 62.233 63.200 -0.005 0.000 1.006 44 S HN 0.487 nan 8.310 nan 0.000 0.423 45 V N 3.019 122.933 119.914 0.001 0.000 2.363 45 V HA -0.230 3.886 4.120 -0.005 0.000 0.254 45 V C 2.350 178.457 176.094 0.023 0.000 1.074 45 V CA 2.306 64.614 62.300 0.014 0.000 1.069 45 V CB -0.884 30.941 31.823 0.003 0.000 0.659 45 V HN 0.745 nan 8.190 nan 0.000 0.455 46 I N -0.995 119.569 120.570 -0.011 0.000 2.394 46 I HA -0.081 4.086 4.170 -0.005 0.000 0.251 46 I C 2.258 178.392 176.117 0.029 0.000 1.136 46 I CA 1.961 63.242 61.300 -0.032 0.000 1.425 46 I CB -0.681 37.273 38.000 -0.076 0.000 1.079 46 I HN 0.165 nan 8.210 nan 0.000 0.425 47 A N 1.311 124.148 122.820 0.029 0.000 1.930 47 A HA -0.034 4.283 4.320 -0.005 0.000 0.215 47 A C 2.319 179.939 177.584 0.061 0.000 1.176 47 A CA 1.051 53.113 52.037 0.042 0.000 0.632 47 A CB -0.461 18.552 19.000 0.022 0.000 0.819 47 A HN 0.429 nan 8.150 nan 0.000 0.445 48 K N -1.677 118.760 120.400 0.062 0.000 2.442 48 K HA -0.041 4.276 4.320 -0.005 0.000 0.198 48 K C -0.123 176.513 176.600 0.060 0.000 1.042 48 K CA 0.122 56.442 56.287 0.055 0.000 0.958 48 K CB -0.139 32.390 32.500 0.048 0.000 0.766 48 K HN 0.576 nan 8.250 nan 0.000 0.474 49 Y N 1.851 122.116 120.300 -0.058 0.000 2.309 49 Y HA 0.068 4.615 4.550 -0.005 0.000 0.327 49 Y C -1.932 173.901 175.900 -0.110 0.000 1.172 49 Y CA -2.074 55.955 58.100 -0.117 0.000 1.280 49 Y CB 1.105 39.485 38.460 -0.134 0.000 1.234 49 Y HN -0.063 nan 8.280 nan 0.000 0.512 50 P HA 0.164 nan 4.420 nan 0.000 0.263 50 P C -1.328 176.025 177.300 0.088 0.000 1.448 50 P CA 0.482 63.465 63.100 -0.195 0.000 0.983 50 P CB 0.404 32.032 31.700 -0.120 0.000 1.481 51 H N -1.331 117.749 119.070 0.016 0.000 2.894 51 H HA 0.538 5.090 4.556 -0.006 0.000 0.368 51 H C 0.460 175.943 175.328 0.258 0.000 1.181 51 H CA -1.190 54.943 56.048 0.141 0.000 1.146 51 H CB 0.352 30.218 29.762 0.173 0.000 1.839 51 H HN -0.225 nan 8.280 nan 0.000 0.557 52 K N 1.737 122.316 120.400 0.298 0.000 2.351 52 K HA 0.243 4.560 4.320 -0.005 0.000 0.287 52 K C 0.406 177.116 176.600 0.184 0.000 1.068 52 K CA -0.106 56.295 56.287 0.191 0.000 0.998 52 K CB -1.643 30.931 32.500 0.124 0.000 0.968 52 K HN 0.547 nan 8.250 nan 0.000 0.464 53 I N 4.302 124.949 120.570 0.129 0.000 2.372 53 I HA -0.010 4.157 4.170 -0.005 0.000 0.298 53 I C 1.122 177.270 176.117 0.052 0.000 1.137 53 I CA -0.522 60.806 61.300 0.046 0.000 1.314 53 I CB 0.468 38.427 38.000 -0.068 0.000 1.444 53 I HN 0.650 nan 8.210 nan 0.000 0.541 54 K N 4.212 124.649 120.400 0.063 0.000 2.035 54 K HA 0.136 4.452 4.320 -0.005 0.000 0.213 54 K C 1.198 177.821 176.600 0.039 0.000 1.027 54 K CA 0.440 56.760 56.287 0.055 0.000 0.950 54 K CB -0.865 31.669 32.500 0.057 0.000 0.790 54 K HN 0.558 nan 8.250 nan 0.000 0.448 55 S N 1.448 117.167 115.700 0.033 0.000 2.515 55 S HA 0.263 4.730 4.470 -0.005 0.000 0.285 55 S C 1.249 175.853 174.600 0.006 0.000 1.265 55 S CA 0.254 58.467 58.200 0.022 0.000 1.079 55 S CB -0.164 63.050 63.200 0.023 0.000 0.877 55 S HN 0.377 nan 8.310 nan 0.000 0.493 56 G N 1.839 110.645 108.800 0.011 0.000 2.535 56 G HA2 0.142 4.099 3.960 -0.005 0.000 0.218 56 G HA3 0.142 4.099 3.960 -0.005 0.000 0.218 56 G C 1.393 176.283 174.900 -0.018 0.000 1.122 56 G CA 1.264 46.363 45.100 -0.002 0.000 0.769 56 G HN 1.045 nan 8.290 nan 0.000 0.549 57 A N 0.639 123.453 122.820 -0.009 0.000 1.930 57 A HA 0.084 4.401 4.320 -0.005 0.000 0.215 57 A C 2.055 179.626 177.584 -0.022 0.000 1.176 57 A CA 1.653 53.683 52.037 -0.011 0.000 0.632 57 A CB -0.362 18.639 19.000 0.001 0.000 0.819 57 A HN 0.449 nan 8.150 nan 0.000 0.445 58 E N 0.371 120.559 120.200 -0.020 0.000 2.086 58 E HA -0.249 4.098 4.350 -0.005 0.000 0.200 58 E C 2.062 178.607 176.600 -0.091 0.000 1.012 58 E CA 1.485 57.871 56.400 -0.024 0.000 0.812 58 E CB -0.293 29.401 29.700 -0.010 0.000 0.743 58 E HN 0.525 nan 8.360 nan 0.000 0.453 59 A N 1.029 123.770 122.820 -0.132 0.000 1.902 59 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 59 A C 2.423 179.936 177.584 -0.118 0.000 1.181 59 A CA 2.883 54.808 52.037 -0.187 0.000 0.623 59 A CB -1.151 17.760 19.000 -0.150 0.000 0.818 59 A HN 0.407 nan 8.150 nan 0.000 0.443 60 K N 0.339 120.697 120.400 -0.070 0.000 2.160 60 K HA -0.200 4.117 4.320 -0.005 0.000 0.206 60 K C 2.032 178.609 176.600 -0.038 0.000 1.047 60 K CA 2.254 58.514 56.287 -0.045 0.000 0.930 60 K CB -0.770 31.714 32.500 -0.027 0.000 0.720 60 K HN 0.664 nan 8.250 nan 0.000 0.450 61 K N -0.562 119.818 120.400 -0.034 0.000 2.044 61 K HA -0.090 4.227 4.320 -0.005 0.000 0.210 61 K C 0.956 177.551 176.600 -0.009 0.000 1.049 61 K CA 0.880 57.162 56.287 -0.009 0.000 0.927 61 K CB -0.543 31.965 32.500 0.014 0.000 0.713 61 K HN 0.405 nan 8.250 nan 0.000 0.443 62 L N 2.675 123.875 121.223 -0.039 0.000 2.540 62 L HA 0.097 4.434 4.340 -0.005 0.000 0.276 62 L C -2.504 174.349 176.870 -0.028 0.000 1.212 62 L CA -1.344 53.476 54.840 -0.035 0.000 0.893 62 L CB 0.247 42.234 42.059 -0.121 0.000 1.138 62 L HN -0.033 nan 8.230 nan 0.000 0.491 63 P HA 0.233 nan 4.420 nan 0.000 0.268 63 P C 0.661 177.949 177.300 -0.020 0.000 1.205 63 P CA 0.867 63.962 63.100 -0.009 0.000 0.771 63 P CB 0.958 32.660 31.700 0.004 0.000 0.858 64 G N 1.674 110.459 108.800 -0.026 0.000 3.757 64 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.215 64 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.215 64 G C 0.185 175.055 174.900 -0.049 0.000 1.411 64 G CA 0.090 45.169 45.100 -0.036 0.000 0.896 64 G HN 0.730 nan 8.290 nan 0.000 0.581 65 V N 3.250 123.135 119.914 -0.049 0.000 2.617 65 V HA 0.536 4.653 4.120 -0.005 0.000 0.304 65 V C 0.935 176.998 176.094 -0.051 0.000 1.040 65 V CA 1.495 63.762 62.300 -0.055 0.000 1.149 65 V CB 0.763 32.551 31.823 -0.058 0.000 0.914 65 V HN 1.697 nan 8.190 nan 0.000 0.487 66 G N 3.657 112.424 108.800 -0.055 0.000 2.685 66 G HA2 0.403 4.360 3.960 -0.005 0.000 0.298 66 G HA3 0.403 4.360 3.960 -0.005 0.000 0.298 66 G C 0.557 175.435 174.900 -0.037 0.000 1.277 66 G CA 0.291 45.363 45.100 -0.047 0.000 0.986 66 G HN 0.897 nan 8.290 nan 0.000 0.487 67 T N -0.368 114.169 114.554 -0.029 0.000 2.616 67 T HA -0.278 4.069 4.350 -0.005 0.000 0.261 67 T C 2.265 176.960 174.700 -0.009 0.000 1.105 67 T CA 2.626 64.715 62.100 -0.018 0.000 1.159 67 T CB -0.361 68.497 68.868 -0.016 0.000 0.856 67 T HN 0.513 nan 8.240 nan 0.000 0.449 68 K N 0.020 120.412 120.400 -0.013 0.000 2.217 68 K HA 0.088 4.404 4.320 -0.005 0.000 0.202 68 K C 2.247 178.864 176.600 0.028 0.000 1.051 68 K CA 0.905 57.196 56.287 0.008 0.000 0.952 68 K CB -0.039 32.465 32.500 0.007 0.000 0.736 68 K HN 0.406 nan 8.250 nan 0.000 0.453 69 I N 1.094 121.667 120.570 0.005 0.000 2.252 69 I HA -0.193 3.974 4.170 -0.005 0.000 0.245 69 I C 2.499 178.633 176.117 0.028 0.000 1.102 69 I CA 1.143 62.464 61.300 0.036 0.000 1.385 69 I CB -1.440 36.559 38.000 -0.002 0.000 1.064 69 I HN 0.046 nan 8.210 nan 0.000 0.414 70 A N 1.344 124.166 122.820 0.004 0.000 1.884 70 A HA -0.318 3.999 4.320 -0.005 0.000 0.219 70 A C 2.552 180.147 177.584 0.018 0.000 1.197 70 A CA 3.283 55.319 52.037 -0.000 0.000 0.637 70 A CB -1.292 17.702 19.000 -0.009 0.000 0.827 70 A HN 0.502 nan 8.150 nan 0.000 0.450 71 E N 0.116 120.331 120.200 0.025 0.000 2.033 71 E HA -0.314 4.033 4.350 -0.005 0.000 0.199 71 E C 1.950 178.582 176.600 0.053 0.000 1.011 71 E CA 2.139 58.560 56.400 0.036 0.000 0.815 71 E CB -0.847 28.874 29.700 0.034 0.000 0.755 71 E HN 0.762 nan 8.360 nan 0.000 0.451 72 K N -0.200 120.239 120.400 0.064 0.000 2.228 72 K HA -0.087 4.229 4.320 -0.005 0.000 0.205 72 K C 2.181 178.836 176.600 0.092 0.000 1.045 72 K CA 1.499 57.833 56.287 0.078 0.000 0.931 72 K CB -0.447 32.103 32.500 0.082 0.000 0.727 72 K HN 0.529 nan 8.250 nan 0.000 0.458 73 I N 1.847 122.457 120.570 0.066 0.000 2.072 73 I HA -0.325 3.842 4.170 -0.005 0.000 0.235 73 I C 2.090 178.287 176.117 0.134 0.000 1.058 73 I CA 1.688 63.031 61.300 0.071 0.000 1.320 73 I CB -0.654 37.362 38.000 0.026 0.000 1.047 73 I HN 0.319 nan 8.210 nan 0.000 0.397 74 D N 0.963 121.416 120.400 0.088 0.000 2.158 74 D HA -0.305 4.331 4.640 -0.005 0.000 0.197 74 D C 1.820 178.176 176.300 0.093 0.000 0.995 74 D CA 1.530 55.579 54.000 0.081 0.000 0.846 74 D CB -0.699 40.129 40.800 0.048 0.000 0.941 74 D HN 0.537 nan 8.370 nan 0.000 0.456 75 E N 0.225 120.484 120.200 0.099 0.000 2.065 75 E HA -0.246 4.101 4.350 -0.005 0.000 0.201 75 E C 2.032 178.695 176.600 0.106 0.000 1.016 75 E CA 1.056 57.508 56.400 0.088 0.000 0.818 75 E CB -0.329 29.424 29.700 0.088 0.000 0.749 75 E HN 0.299 nan 8.360 nan 0.000 0.453 76 F N 0.356 120.309 119.950 0.005 0.000 2.134 76 F HA -0.196 4.328 4.527 -0.005 0.000 0.299 76 F C 2.007 177.809 175.800 0.004 0.000 1.097 76 F CA 0.888 58.889 58.000 0.003 0.000 1.264 76 F CB -0.188 38.813 39.000 0.002 0.000 1.001 76 F HN 0.113 nan 8.300 nan 0.000 0.479 77 L N 0.484 121.811 121.223 0.174 0.000 2.013 77 L HA -0.209 4.128 4.340 -0.005 0.000 0.212 77 L C 2.662 179.517 176.870 -0.024 0.000 1.073 77 L CA 2.046 56.935 54.840 0.082 0.000 0.753 77 L CB -1.833 40.286 42.059 0.101 0.000 0.890 77 L HN 0.253 nan 8.230 nan 0.000 0.432 78 A N -2.116 120.692 122.820 -0.019 0.000 1.834 78 A HA -0.128 4.189 4.320 -0.005 0.000 0.216 78 A C 1.470 179.002 177.584 -0.087 0.000 1.203 78 A CA 2.008 54.023 52.037 -0.038 0.000 0.621 78 A CB -0.759 18.229 19.000 -0.019 0.000 0.841 78 A HN 0.410 nan 8.150 nan 0.000 0.446 79 T N -1.777 112.706 114.554 -0.118 0.000 2.841 79 T HA 0.490 4.837 4.350 -0.005 0.000 0.283 79 T C 0.588 175.104 174.700 -0.305 0.000 1.000 79 T CA 0.123 62.125 62.100 -0.163 0.000 0.977 79 T CB 1.333 70.144 68.868 -0.095 0.000 0.979 79 T HN 0.705 nan 8.240 nan 0.000 0.446 80 G N 2.781 111.347 108.800 -0.390 0.000 3.250 80 G HA2 0.435 4.392 3.960 -0.005 0.000 0.216 80 G HA3 0.435 4.392 3.960 -0.005 0.000 0.216 80 G C 0.288 174.963 174.900 -0.375 0.000 1.091 80 G CA 0.728 45.455 45.100 -0.622 0.000 1.654 80 G HN 1.068 nan 8.290 nan 0.000 0.551 81 K N -2.628 117.647 120.400 -0.208 0.000 2.658 81 K HA 0.938 5.255 4.320 -0.005 0.000 0.293 81 K C -1.424 175.233 176.600 0.095 0.000 1.026 81 K CA -0.081 56.224 56.287 0.029 0.000 0.871 81 K CB 0.673 33.174 32.500 0.001 0.000 1.524 81 K HN 1.523 nan 8.250 nan 0.000 0.400 82 L N 1.780 123.070 121.223 0.113 0.000 2.438 82 L HA 0.742 5.079 4.340 -0.005 0.000 0.270 82 L C 1.125 178.029 176.870 0.056 0.000 0.972 82 L CA -0.221 54.673 54.840 0.090 0.000 0.831 82 L CB 1.079 43.200 42.059 0.102 0.000 1.273 82 L HN 0.997 nan 8.230 nan 0.000 0.405 83 R N 0.788 121.311 120.500 0.039 0.000 2.081 83 R HA -0.169 4.168 4.340 -0.005 0.000 0.235 83 R C 2.216 178.532 176.300 0.027 0.000 1.131 83 R CA 2.275 58.392 56.100 0.028 0.000 0.960 83 R CB 0.068 30.381 30.300 0.021 0.000 0.856 83 R HN 0.872 nan 8.270 nan 0.000 0.436 84 K N 0.565 120.983 120.400 0.029 0.000 2.059 84 K HA -0.219 4.098 4.320 -0.005 0.000 0.212 84 K C 2.106 178.715 176.600 0.015 0.000 1.050 84 K CA 1.929 58.230 56.287 0.023 0.000 0.927 84 K CB -0.269 32.248 32.500 0.029 0.000 0.714 84 K HN 0.268 nan 8.250 nan 0.000 0.447 85 L N 0.629 121.864 121.223 0.020 0.000 2.141 85 L HA -0.135 4.202 4.340 -0.005 0.000 0.209 85 L C 1.936 178.820 176.870 0.022 0.000 1.094 85 L CA 1.509 56.358 54.840 0.016 0.000 0.763 85 L CB -0.156 41.921 42.059 0.031 0.000 0.908 85 L HN 0.177 nan 8.230 nan 0.000 0.437 86 E N 0.703 120.919 120.200 0.027 0.000 2.152 86 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 86 E C 2.411 179.021 176.600 0.016 0.000 0.983 86 E CA 1.356 57.769 56.400 0.023 0.000 0.818 86 E CB -0.206 29.507 29.700 0.022 0.000 0.758 86 E HN 0.677 nan 8.360 nan 0.000 0.467 87 K N 1.349 121.757 120.400 0.015 0.000 2.089 87 K HA -0.229 4.087 4.320 -0.005 0.000 0.210 87 K C 2.372 178.979 176.600 0.011 0.000 1.048 87 K CA 2.076 58.370 56.287 0.012 0.000 0.926 87 K CB -1.934 30.574 32.500 0.013 0.000 0.714 87 K HN 0.239 nan 8.250 nan 0.000 0.448 88 I N 0.792 121.369 120.570 0.010 0.000 2.163 88 I HA -0.048 4.118 4.170 -0.005 0.000 0.243 88 I C 2.930 179.055 176.117 0.014 0.000 1.085 88 I CA 3.101 64.407 61.300 0.011 0.000 1.347 88 I CB -2.046 35.959 38.000 0.007 0.000 1.044 88 I HN 0.756 nan 8.210 nan 0.000 0.408 89 R N -0.014 120.495 120.500 0.015 0.000 2.316 89 R HA -0.001 4.336 4.340 -0.005 0.000 0.202 89 R C 1.882 178.188 176.300 0.010 0.000 1.029 89 R CA 1.353 57.462 56.100 0.015 0.000 1.018 89 R CB -0.857 29.453 30.300 0.017 0.000 0.888 89 R HN 0.892 nan 8.270 nan 0.000 0.471 90 Q N 0.132 119.938 119.800 0.009 0.000 2.363 90 Q HA 0.077 4.414 4.340 -0.005 0.000 0.192 90 Q C -0.191 175.812 176.000 0.005 0.000 0.994 90 Q CA -0.064 55.743 55.803 0.007 0.000 0.848 90 Q CB -0.563 28.179 28.738 0.007 0.000 0.987 90 Q HN 0.525 nan 8.270 nan 0.000 0.559 91 D N 2.579 122.983 120.400 0.006 0.000 2.554 91 D HA -0.075 4.562 4.640 -0.005 0.000 0.251 91 D C 0.449 176.752 176.300 0.005 0.000 1.213 91 D CA 0.457 54.461 54.000 0.006 0.000 0.900 91 D CB 0.410 41.214 40.800 0.008 0.000 1.135 91 D HN 0.171 nan 8.370 nan 0.000 0.522 92 D N 1.506 121.906 120.400 0.001 0.000 2.137 92 D HA -0.269 4.367 4.640 -0.005 0.000 0.189 92 D C 1.947 178.249 176.300 0.003 0.000 0.998 92 D CA 2.153 56.152 54.000 -0.002 0.000 0.839 92 D CB -0.101 40.694 40.800 -0.008 0.000 0.962 92 D HN 0.462 nan 8.370 nan 0.000 0.446 93 T N -1.284 113.272 114.554 0.004 0.000 2.464 93 T HA -0.334 4.013 4.350 -0.005 0.000 0.245 93 T C 2.077 176.785 174.700 0.014 0.000 1.298 93 T CA 3.643 65.748 62.100 0.007 0.000 1.152 93 T CB -1.078 67.794 68.868 0.006 0.000 0.854 93 T HN 0.206 nan 8.240 nan 0.000 0.428 94 S N 0.712 116.421 115.700 0.014 0.000 2.370 94 S HA -0.105 4.362 4.470 -0.005 0.000 0.226 94 S C 2.437 177.054 174.600 0.028 0.000 1.033 94 S CA 1.603 59.815 58.200 0.019 0.000 1.011 94 S CB -0.941 62.268 63.200 0.014 0.000 0.852 94 S HN 0.731 nan 8.310 nan 0.000 0.457 95 S N 1.404 117.119 115.700 0.026 0.000 2.382 95 S HA -0.122 4.345 4.470 -0.005 0.000 0.228 95 S C 2.002 176.636 174.600 0.057 0.000 1.027 95 S CA 1.548 59.769 58.200 0.036 0.000 0.991 95 S CB -0.490 62.723 63.200 0.021 0.000 0.823 95 S HN 0.493 nan 8.310 nan 0.000 0.469 96 S N 1.647 117.372 115.700 0.042 0.000 2.343 96 S HA -0.039 4.427 4.470 -0.005 0.000 0.219 96 S C 1.761 176.427 174.600 0.110 0.000 1.033 96 S CA 1.512 59.748 58.200 0.060 0.000 1.014 96 S CB -0.670 62.546 63.200 0.026 0.000 0.915 96 S HN 0.549 nan 8.310 nan 0.000 0.435 97 I N 2.490 123.101 120.570 0.068 0.000 2.147 97 I HA -0.365 3.801 4.170 -0.005 0.000 0.245 97 I C 2.235 178.392 176.117 0.068 0.000 1.059 97 I CA 1.442 62.775 61.300 0.055 0.000 1.320 97 I CB -0.630 37.385 38.000 0.026 0.000 1.021 97 I HN 0.415 nan 8.210 nan 0.000 0.415 98 N N 0.086 118.832 118.700 0.077 0.000 2.137 98 N HA -0.257 4.480 4.740 -0.005 0.000 0.190 98 N C 1.911 177.486 175.510 0.109 0.000 1.017 98 N CA 1.565 54.660 53.050 0.076 0.000 0.859 98 N CB -0.292 38.242 38.487 0.078 0.000 1.002 98 N HN 0.270 nan 8.380 nan 0.000 0.428 99 F N 2.192 122.155 119.950 0.022 0.000 2.046 99 F HA -0.175 4.349 4.527 -0.005 0.000 0.297 99 F C 2.062 177.893 175.800 0.053 0.000 1.123 99 F CA 1.106 59.132 58.000 0.043 0.000 1.199 99 F CB -0.602 38.403 39.000 0.008 0.000 0.972 99 F HN -0.127 nan 8.300 nan 0.000 0.474 100 L N 0.724 121.871 121.223 -0.127 0.000 2.089 100 L HA -0.261 4.076 4.340 -0.005 0.000 0.213 100 L C 2.674 179.418 176.870 -0.211 0.000 1.079 100 L CA 2.471 57.182 54.840 -0.214 0.000 0.758 100 L CB -1.982 40.067 42.059 -0.017 0.000 0.891 100 L HN 0.469 nan 8.230 nan 0.000 0.433 101 T N -3.779 110.697 114.554 -0.129 0.000 3.035 101 T HA -0.138 4.209 4.350 -0.005 0.000 0.268 101 T C 1.854 176.490 174.700 -0.107 0.000 1.109 101 T CA 0.507 62.548 62.100 -0.098 0.000 1.119 101 T CB -0.372 68.460 68.868 -0.060 0.000 0.900 101 T HN 0.324 nan 8.240 nan 0.000 0.503 102 R N 1.129 121.525 120.500 -0.173 0.000 2.285 102 R HA 0.106 4.443 4.340 -0.005 0.000 0.213 102 R C 0.198 176.480 176.300 -0.029 0.000 1.068 102 R CA 0.220 56.249 56.100 -0.118 0.000 1.004 102 R CB -0.466 29.763 30.300 -0.119 0.000 0.873 102 R HN 0.352 nan 8.270 nan 0.000 0.467 103 V N 1.406 121.287 119.914 -0.054 0.000 2.498 103 V HA 0.039 4.156 4.120 -0.005 0.000 0.279 103 V C 0.707 176.798 176.094 -0.005 0.000 1.048 103 V CA -0.577 61.752 62.300 0.049 0.000 0.967 103 V CB 1.432 33.224 31.823 -0.051 0.000 0.988 103 V HN 0.070 nan 8.190 nan 0.000 0.473 104 T N 3.868 118.454 114.554 0.054 0.000 2.817 104 T HA 0.451 4.797 4.350 -0.005 0.000 0.295 104 T C 1.245 175.908 174.700 -0.061 0.000 0.958 104 T CA 1.099 63.243 62.100 0.074 0.000 1.157 104 T CB -0.153 68.879 68.868 0.274 0.000 0.898 104 T HN 1.592 nan 8.240 nan 0.000 0.536 105 G N 4.795 113.461 108.800 -0.224 0.000 2.475 105 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.209 105 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.209 105 G C 0.204 174.898 174.900 -0.345 0.000 1.127 105 G CA -0.116 44.611 45.100 -0.620 0.000 0.681 105 G HN 0.845 nan 8.290 nan 0.000 0.517 106 I N 3.257 123.704 120.570 -0.205 0.000 2.347 106 I HA 0.514 4.681 4.170 -0.005 0.000 0.294 106 I C 1.134 177.183 176.117 -0.115 0.000 1.090 106 I CA 0.277 61.491 61.300 -0.143 0.000 1.314 106 I CB 0.796 38.725 38.000 -0.118 0.000 1.423 106 I HN 0.322 nan 8.210 nan 0.000 0.503 107 G N 6.330 115.067 108.800 -0.105 0.000 2.441 107 G HA2 0.463 4.420 3.960 -0.005 0.000 0.334 107 G HA3 0.463 4.420 3.960 -0.005 0.000 0.334 107 G C -1.604 173.254 174.900 -0.070 0.000 1.161 107 G CA -1.411 43.638 45.100 -0.085 0.000 0.935 107 G HN 0.375 nan 8.290 nan 0.000 0.488 108 P HA -0.362 nan 4.420 nan 0.000 0.227 108 P C 2.185 179.460 177.300 -0.042 0.000 1.141 108 P CA 3.095 66.163 63.100 -0.052 0.000 0.964 108 P CB -0.122 31.542 31.700 -0.060 0.000 0.784 109 S N 0.243 115.918 115.700 -0.042 0.000 2.365 109 S HA -0.176 4.290 4.470 -0.005 0.000 0.221 109 S C 2.295 176.877 174.600 -0.030 0.000 1.037 109 S CA 2.929 61.110 58.200 -0.031 0.000 1.060 109 S CB -1.534 61.650 63.200 -0.028 0.000 0.974 109 S HN 0.311 nan 8.310 nan 0.000 0.427 110 A N 1.009 123.807 122.820 -0.037 0.000 1.978 110 A HA 0.266 4.583 4.320 -0.005 0.000 0.220 110 A C 2.606 180.169 177.584 -0.035 0.000 1.170 110 A CA 2.178 54.193 52.037 -0.037 0.000 0.636 110 A CB -1.066 17.904 19.000 -0.050 0.000 0.810 110 A HN 1.136 nan 8.150 nan 0.000 0.448 111 A N -0.403 122.394 122.820 -0.038 0.000 1.877 111 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 111 A C 2.234 179.809 177.584 -0.015 0.000 1.186 111 A CA 1.715 53.734 52.037 -0.029 0.000 0.620 111 A CB -0.510 18.470 19.000 -0.033 0.000 0.822 111 A HN 0.552 nan 8.150 nan 0.000 0.443 112 R N -0.217 120.273 120.500 -0.016 0.000 2.082 112 R HA -0.175 4.162 4.340 -0.005 0.000 0.234 112 R C 2.235 178.530 176.300 -0.008 0.000 1.136 112 R CA 2.044 58.138 56.100 -0.009 0.000 0.935 112 R CB -0.317 29.977 30.300 -0.010 0.000 0.842 112 R HN 0.496 nan 8.270 nan 0.000 0.430 113 K N 0.205 120.598 120.400 -0.011 0.000 2.127 113 K HA -0.192 4.125 4.320 -0.005 0.000 0.208 113 K C 2.051 178.645 176.600 -0.011 0.000 1.047 113 K CA 1.710 57.991 56.287 -0.011 0.000 0.927 113 K CB -0.191 32.301 32.500 -0.013 0.000 0.716 113 K HN 0.276 nan 8.250 nan 0.000 0.450 114 L N -0.112 121.104 121.223 -0.012 0.000 2.141 114 L HA -0.133 4.204 4.340 -0.005 0.000 0.209 114 L C 2.307 179.174 176.870 -0.005 0.000 1.094 114 L CA 0.524 55.358 54.840 -0.011 0.000 0.763 114 L CB -0.278 41.774 42.059 -0.013 0.000 0.908 114 L HN 0.019 nan 8.230 nan 0.000 0.437 115 V N -0.179 119.735 119.914 -0.001 0.000 2.535 115 V HA -0.186 3.931 4.120 -0.005 0.000 0.246 115 V C 1.545 177.636 176.094 -0.004 0.000 1.045 115 V CA 1.454 63.755 62.300 0.001 0.000 1.058 115 V CB -0.237 31.590 31.823 0.007 0.000 0.689 115 V HN 0.403 nan 8.190 nan 0.000 0.461 116 D N 0.522 120.920 120.400 -0.004 0.000 2.417 116 D HA -0.132 4.505 4.640 -0.005 0.000 0.225 116 D C 1.201 177.497 176.300 -0.007 0.000 0.983 116 D CA 0.865 54.862 54.000 -0.005 0.000 0.949 116 D CB -0.096 40.701 40.800 -0.005 0.000 0.879 116 D HN 0.619 nan 8.370 nan 0.000 0.520 117 E N -1.339 118.856 120.200 -0.008 0.000 2.876 117 E HA 0.300 4.647 4.350 -0.005 0.000 0.208 117 E C 1.003 177.596 176.600 -0.012 0.000 0.981 117 E CA -0.076 56.318 56.400 -0.010 0.000 1.174 117 E CB 0.997 30.691 29.700 -0.011 0.000 1.047 117 E HN 0.092 nan 8.360 nan 0.000 0.477 118 G N 1.031 109.825 108.800 -0.011 0.000 2.175 118 G HA2 -0.386 3.570 3.960 -0.005 0.000 0.265 118 G HA3 -0.386 3.570 3.960 -0.005 0.000 0.265 118 G C 0.564 175.454 174.900 -0.017 0.000 0.979 118 G CA 0.456 45.547 45.100 -0.014 0.000 0.663 118 G HN 0.432 nan 8.290 nan 0.000 0.533 119 I N 0.334 120.895 120.570 -0.014 0.000 2.436 119 I HA 0.727 4.893 4.170 -0.005 0.000 0.289 119 I C 1.036 177.147 176.117 -0.009 0.000 1.083 119 I CA 0.583 61.873 61.300 -0.016 0.000 1.372 119 I CB 0.117 38.107 38.000 -0.016 0.000 1.408 119 I HN 0.773 nan 8.210 nan 0.000 0.516 120 K N 3.378 123.764 120.400 -0.023 0.000 3.147 120 K HA 0.459 4.776 4.320 -0.005 0.000 0.190 120 K C -0.466 176.082 176.600 -0.087 0.000 1.094 120 K CA 0.341 56.613 56.287 -0.024 0.000 1.024 120 K CB 0.239 32.731 32.500 -0.014 0.000 0.700 120 K HN 0.956 nan 8.250 nan 0.000 0.424 121 T N -3.318 111.173 114.554 -0.105 0.000 2.769 121 T HA 0.226 4.572 4.350 -0.005 0.000 0.306 121 T C 0.336 174.935 174.700 -0.170 0.000 1.400 121 T CA -1.125 60.830 62.100 -0.241 0.000 1.007 121 T CB 1.476 70.213 68.868 -0.218 0.000 1.392 121 T HN 0.027 nan 8.240 nan 0.000 0.500 122 L N 0.987 122.036 121.223 -0.290 0.000 2.056 122 L HA 0.082 4.419 4.340 -0.005 0.000 0.207 122 L C 2.945 179.742 176.870 -0.122 0.000 1.078 122 L CA 2.929 57.694 54.840 -0.125 0.000 0.749 122 L CB -1.464 40.485 42.059 -0.183 0.000 0.901 122 L HN 1.122 nan 8.230 nan 0.000 0.433 123 E N 0.165 120.287 120.200 -0.130 0.000 2.058 123 E HA -0.312 4.035 4.350 -0.005 0.000 0.194 123 E C 1.726 178.280 176.600 -0.077 0.000 0.997 123 E CA 1.762 58.107 56.400 -0.092 0.000 0.801 123 E CB -1.016 28.633 29.700 -0.087 0.000 0.746 123 E HN 0.575 nan 8.360 nan 0.000 0.450 124 D N -0.048 120.304 120.400 -0.080 0.000 2.106 124 D HA -0.145 4.492 4.640 -0.005 0.000 0.191 124 D C 1.902 178.171 176.300 -0.052 0.000 0.997 124 D CA 1.272 55.236 54.000 -0.059 0.000 0.834 124 D CB -0.427 40.340 40.800 -0.055 0.000 0.956 124 D HN 0.285 nan 8.370 nan 0.000 0.448 125 L N 0.648 121.839 121.223 -0.054 0.000 2.021 125 L HA -0.232 4.104 4.340 -0.005 0.000 0.215 125 L C 2.206 179.038 176.870 -0.063 0.000 1.074 125 L CA 1.762 56.568 54.840 -0.057 0.000 0.760 125 L CB -0.587 41.426 42.059 -0.076 0.000 0.889 125 L HN -0.088 nan 8.230 nan 0.000 0.433 126 R N -0.539 119.919 120.500 -0.069 0.000 2.082 126 R HA -0.149 4.188 4.340 -0.005 0.000 0.228 126 R C 2.263 178.534 176.300 -0.049 0.000 1.140 126 R CA 1.314 57.376 56.100 -0.063 0.000 0.920 126 R CB -0.706 29.557 30.300 -0.061 0.000 0.828 126 R HN 0.108 nan 8.270 nan 0.000 0.430 127 K N 0.601 120.975 120.400 -0.045 0.000 2.229 127 K HA -0.237 4.080 4.320 -0.005 0.000 0.211 127 K C -0.293 176.288 176.600 -0.031 0.000 1.044 127 K CA 2.232 58.497 56.287 -0.036 0.000 0.935 127 K CB -0.315 32.163 32.500 -0.036 0.000 0.732 127 K HN 0.531 nan 8.250 nan 0.000 0.478 128 N N -1.632 117.049 118.700 -0.032 0.000 2.595 128 N HA 0.053 4.789 4.740 -0.005 0.000 0.291 128 N C 0.193 175.687 175.510 -0.027 0.000 1.706 128 N CA -0.164 52.870 53.050 -0.026 0.000 0.867 128 N CB 0.452 38.925 38.487 -0.023 0.000 1.414 128 N HN 0.067 nan 8.380 nan 0.000 0.492 129 E N 1.550 121.730 120.200 -0.033 0.000 2.169 129 E HA -0.395 3.952 4.350 -0.005 0.000 0.202 129 E C 0.765 177.350 176.600 -0.025 0.000 1.016 129 E CA 2.126 58.504 56.400 -0.036 0.000 0.817 129 E CB -0.096 29.580 29.700 -0.040 0.000 0.736 129 E HN 0.689 nan 8.360 nan 0.000 0.462 130 D N 0.065 120.453 120.400 -0.019 0.000 2.346 130 D HA -0.249 4.388 4.640 -0.005 0.000 0.202 130 D C 1.459 177.754 176.300 -0.008 0.000 1.007 130 D CA 1.907 55.900 54.000 -0.012 0.000 0.923 130 D CB -0.174 40.620 40.800 -0.011 0.000 0.891 130 D HN 0.197 nan 8.370 nan 0.000 0.460 131 K N -0.713 119.679 120.400 -0.013 0.000 2.400 131 K HA 0.230 4.547 4.320 -0.005 0.000 0.194 131 K C 0.495 177.090 176.600 -0.010 0.000 1.033 131 K CA -0.072 56.209 56.287 -0.011 0.000 1.021 131 K CB 0.285 32.777 32.500 -0.012 0.000 0.808 131 K HN 0.235 nan 8.250 nan 0.000 0.505 132 L N 1.242 122.457 121.223 -0.012 0.000 2.475 132 L HA 0.097 4.433 4.340 -0.005 0.000 0.253 132 L C 0.327 177.204 176.870 0.012 0.000 1.198 132 L CA -0.750 54.083 54.840 -0.011 0.000 0.814 132 L CB 0.301 42.345 42.059 -0.025 0.000 1.134 132 L HN 0.117 nan 8.230 nan 0.000 0.478 133 N N -1.538 117.173 118.700 0.018 0.000 2.466 133 N HA 0.073 4.809 4.740 -0.005 0.000 0.294 133 N C 0.715 176.275 175.510 0.083 0.000 1.129 133 N CA -0.314 52.773 53.050 0.061 0.000 0.931 133 N CB 0.871 39.395 38.487 0.061 0.000 1.193 133 N HN 0.572 nan 8.380 nan 0.000 0.500 134 H N 1.550 120.644 119.070 0.039 0.000 2.272 134 H HA -0.291 4.261 4.556 -0.005 0.000 0.289 134 H C 1.548 176.927 175.328 0.085 0.000 1.100 134 H CA 2.810 58.883 56.048 0.041 0.000 1.209 134 H CB -0.509 29.271 29.762 0.030 0.000 1.348 134 H HN 0.778 nan 8.280 nan 0.000 0.481 135 H N 0.532 119.476 119.070 -0.210 0.000 2.289 135 H HA -0.178 4.374 4.556 -0.005 0.000 0.294 135 H C 2.234 177.444 175.328 -0.196 0.000 1.095 135 H CA 2.461 58.378 56.048 -0.217 0.000 1.256 135 H CB -0.426 29.306 29.762 -0.050 0.000 1.359 135 H HN 0.623 nan 8.280 nan 0.000 0.487 136 Q N 0.081 119.904 119.800 0.038 0.000 2.050 136 Q HA -0.105 4.232 4.340 -0.005 0.000 0.202 136 Q C 2.671 178.626 176.000 -0.075 0.000 0.980 136 Q CA 1.664 57.437 55.803 -0.052 0.000 0.840 136 Q CB -0.086 28.607 28.738 -0.076 0.000 0.898 136 Q HN 0.450 nan 8.270 nan 0.000 0.424 137 R N 0.148 120.592 120.500 -0.094 0.000 2.119 137 R HA -0.182 4.155 4.340 -0.005 0.000 0.246 137 R C 2.082 178.274 176.300 -0.179 0.000 1.146 137 R CA 1.337 57.367 56.100 -0.116 0.000 0.962 137 R CB -0.509 29.752 30.300 -0.066 0.000 0.863 137 R HN 0.279 nan 8.270 nan 0.000 0.442 138 I N 0.076 120.502 120.570 -0.240 0.000 2.252 138 I HA -0.103 4.064 4.170 -0.005 0.000 0.245 138 I C 2.561 178.564 176.117 -0.190 0.000 1.102 138 I CA 1.432 62.590 61.300 -0.237 0.000 1.385 138 I CB -1.768 36.102 38.000 -0.217 0.000 1.064 138 I HN 0.260 nan 8.210 nan 0.000 0.414 139 G N 1.542 110.279 108.800 -0.105 0.000 2.491 139 G HA2 -0.290 3.666 3.960 -0.005 0.000 0.218 139 G HA3 -0.290 3.666 3.960 -0.005 0.000 0.218 139 G C 1.765 176.571 174.900 -0.156 0.000 1.180 139 G CA 0.884 45.899 45.100 -0.141 0.000 0.774 139 G HN 0.314 nan 8.290 nan 0.000 0.562 140 L N 0.928 122.081 121.223 -0.117 0.000 2.042 140 L HA -0.043 4.294 4.340 -0.005 0.000 0.210 140 L C 2.710 179.501 176.870 -0.131 0.000 1.076 140 L CA 2.651 57.421 54.840 -0.116 0.000 0.749 140 L CB -0.519 41.460 42.059 -0.133 0.000 0.893 140 L HN 0.313 nan 8.230 nan 0.000 0.432 141 K N -1.582 118.680 120.400 -0.229 0.000 2.009 141 K HA -0.245 4.072 4.320 -0.005 0.000 0.210 141 K C 2.003 178.392 176.600 -0.351 0.000 1.049 141 K CA 2.193 58.269 56.287 -0.352 0.000 0.929 141 K CB -0.359 31.808 32.500 -0.555 0.000 0.714 141 K HN 0.362 nan 8.250 nan 0.000 0.440 142 Y N -0.451 119.675 120.300 -0.290 0.000 2.517 142 Y HA 0.016 4.563 4.550 -0.005 0.000 0.281 142 Y C 1.662 177.309 175.900 -0.422 0.000 1.125 142 Y CA -0.227 57.625 58.100 -0.413 0.000 1.283 142 Y CB -0.477 37.629 38.460 -0.590 0.000 1.042 142 Y HN 0.077 nan 8.280 nan 0.000 0.547 143 F N 1.947 121.664 119.950 -0.389 0.000 2.186 143 F HA -0.532 3.991 4.527 -0.005 0.000 0.272 143 F C 2.145 177.918 175.800 -0.045 0.000 1.109 143 F CA 2.642 60.496 58.000 -0.244 0.000 1.419 143 F CB -0.635 38.295 39.000 -0.117 0.000 0.880 143 F HN 0.243 nan 8.300 nan 0.000 0.504 144 E N 0.011 120.275 120.200 0.106 0.000 2.086 144 E HA -0.271 4.076 4.350 -0.005 0.000 0.205 144 E C 1.751 178.392 176.600 0.067 0.000 1.027 144 E CA 1.938 58.386 56.400 0.079 0.000 0.830 144 E CB -1.239 28.558 29.700 0.162 0.000 0.751 144 E HN 0.550 nan 8.360 nan 0.000 0.456 145 D N -0.106 120.404 120.400 0.183 0.000 2.106 145 D HA -0.150 4.487 4.640 -0.005 0.000 0.191 145 D C 1.528 177.988 176.300 0.266 0.000 0.997 145 D CA 0.997 55.158 54.000 0.269 0.000 0.834 145 D CB -0.500 40.544 40.800 0.407 0.000 0.956 145 D HN 0.146 nan 8.370 nan 0.000 0.448 146 F N 1.250 121.145 119.950 -0.091 0.000 2.481 146 F HA -0.117 4.407 4.527 -0.005 0.000 0.297 146 F C 2.193 177.893 175.800 -0.167 0.000 1.095 146 F CA 0.647 58.568 58.000 -0.131 0.000 1.465 146 F CB -0.326 38.580 39.000 -0.158 0.000 1.098 146 F HN -0.005 nan 8.300 nan 0.000 0.585 147 E N 0.363 120.568 120.200 0.008 0.000 2.102 147 E HA -0.021 4.326 4.350 -0.005 0.000 0.190 147 E C 0.686 177.269 176.600 -0.028 0.000 0.971 147 E CA 0.354 56.721 56.400 -0.056 0.000 0.821 147 E CB -0.215 29.430 29.700 -0.092 0.000 0.777 147 E HN 0.313 nan 8.360 nan 0.000 0.460 148 K N 1.977 122.374 120.400 -0.004 0.000 2.379 148 K HA 0.176 4.493 4.320 -0.005 0.000 0.284 148 K C 0.435 177.012 176.600 -0.039 0.000 1.044 148 K CA 0.008 56.289 56.287 -0.010 0.000 0.974 148 K CB 0.977 33.484 32.500 0.011 0.000 0.962 148 K HN -0.086 nan 8.250 nan 0.000 0.474 149 R N 1.952 122.427 120.500 -0.042 0.000 2.707 149 R HA 0.250 4.587 4.340 -0.005 0.000 0.270 149 R C 0.178 176.443 176.300 -0.058 0.000 1.083 149 R CA -0.412 55.655 56.100 -0.055 0.000 1.182 149 R CB 0.419 30.693 30.300 -0.043 0.000 1.084 149 R HN 0.500 nan 8.270 nan 0.000 0.528 150 I N 3.197 123.731 120.570 -0.060 0.000 2.315 150 I HA 0.236 4.403 4.170 -0.005 0.000 0.291 150 I C -2.061 174.034 176.117 -0.037 0.000 1.006 150 I CA -2.332 58.935 61.300 -0.056 0.000 1.265 150 I CB 1.370 39.342 38.000 -0.046 0.000 1.387 150 I HN 0.216 nan 8.210 nan 0.000 0.475 151 P HA 0.206 nan 4.420 nan 0.000 0.284 151 P C 0.436 177.728 177.300 -0.013 0.000 1.253 151 P CA -0.616 62.460 63.100 -0.040 0.000 0.800 151 P CB 1.045 32.710 31.700 -0.059 0.000 0.961 152 R N 2.618 123.116 120.500 -0.003 0.000 2.153 152 R HA -0.248 4.089 4.340 -0.005 0.000 0.252 152 R C 1.551 177.885 176.300 0.058 0.000 1.158 152 R CA 1.823 57.940 56.100 0.027 0.000 0.975 152 R CB -0.185 30.084 30.300 -0.052 0.000 0.871 152 R HN 0.437 nan 8.270 nan 0.000 0.450 153 E N 0.604 120.810 120.200 0.010 0.000 2.038 153 E HA -0.219 4.127 4.350 -0.005 0.000 0.195 153 E C 1.915 178.521 176.600 0.010 0.000 1.000 153 E CA 1.622 58.026 56.400 0.007 0.000 0.803 153 E CB -0.254 29.433 29.700 -0.021 0.000 0.750 153 E HN 0.582 nan 8.360 nan 0.000 0.448 154 E N 0.412 120.595 120.200 -0.028 0.000 2.023 154 E HA -0.164 4.183 4.350 -0.005 0.000 0.196 154 E C 2.179 178.793 176.600 0.023 0.000 1.003 154 E CA 0.954 57.330 56.400 -0.040 0.000 0.809 154 E CB -0.194 29.438 29.700 -0.113 0.000 0.755 154 E HN 0.159 nan 8.360 nan 0.000 0.449 155 M N 0.578 120.216 119.600 0.063 0.000 2.128 155 M HA -0.232 4.244 4.480 -0.005 0.000 0.253 155 M C 2.361 178.722 176.300 0.101 0.000 1.079 155 M CA 1.289 56.661 55.300 0.120 0.000 1.082 155 M CB -0.891 31.877 32.600 0.281 0.000 1.335 155 M HN 0.179 nan 8.290 nan 0.000 0.401 156 L N -0.221 121.106 121.223 0.174 0.000 1.994 156 L HA -0.225 4.112 4.340 -0.005 0.000 0.208 156 L C 2.462 179.351 176.870 0.032 0.000 1.071 156 L CA 1.865 56.792 54.840 0.145 0.000 0.745 156 L CB -1.321 40.823 42.059 0.142 0.000 0.892 156 L HN 0.429 nan 8.230 nan 0.000 0.431 157 Q N -0.840 118.976 119.800 0.027 0.000 2.029 157 Q HA -0.281 4.055 4.340 -0.005 0.000 0.209 157 Q C 2.342 178.324 176.000 -0.029 0.000 0.999 157 Q CA 2.405 58.210 55.803 0.003 0.000 0.857 157 Q CB -0.083 28.664 28.738 0.015 0.000 0.926 157 Q HN 0.398 nan 8.270 nan 0.000 0.415 158 M N -0.036 119.557 119.600 -0.012 0.000 2.088 158 M HA -0.325 4.152 4.480 -0.005 0.000 0.256 158 M C 2.421 178.652 176.300 -0.115 0.000 1.071 158 M CA 2.154 57.440 55.300 -0.022 0.000 1.097 158 M CB -0.581 32.063 32.600 0.072 0.000 1.315 158 M HN 0.374 nan 8.290 nan 0.000 0.406 159 Q N 0.916 120.649 119.800 -0.112 0.000 2.047 159 Q HA -0.285 4.052 4.340 -0.005 0.000 0.211 159 Q C 1.347 177.265 176.000 -0.136 0.000 1.005 159 Q CA 2.487 58.192 55.803 -0.163 0.000 0.866 159 Q CB -0.206 28.396 28.738 -0.226 0.000 0.938 159 Q HN 0.460 nan 8.270 nan 0.000 0.414 160 D N 0.677 121.016 120.400 -0.102 0.000 2.156 160 D HA -0.221 4.416 4.640 -0.005 0.000 0.190 160 D C 2.004 178.226 176.300 -0.130 0.000 0.998 160 D CA 1.809 55.756 54.000 -0.089 0.000 0.842 160 D CB -0.656 40.106 40.800 -0.063 0.000 0.974 160 D HN 0.407 nan 8.370 nan 0.000 0.447 161 I N 0.510 120.976 120.570 -0.174 0.000 2.182 161 I HA -0.334 3.832 4.170 -0.005 0.000 0.248 161 I C 2.344 178.264 176.117 -0.328 0.000 1.073 161 I CA 0.973 62.110 61.300 -0.271 0.000 1.335 161 I CB -0.316 37.441 38.000 -0.404 0.000 1.031 161 I HN -0.050 nan 8.210 nan 0.000 0.420 162 V N 0.716 120.440 119.914 -0.317 0.000 2.229 162 V HA -0.268 3.849 4.120 -0.005 0.000 0.243 162 V C 2.349 178.359 176.094 -0.139 0.000 1.042 162 V CA 1.797 63.945 62.300 -0.253 0.000 1.000 162 V CB -0.650 31.066 31.823 -0.178 0.000 0.637 162 V HN 0.334 nan 8.190 nan 0.000 0.446 163 L N 0.683 121.843 121.223 -0.106 0.000 2.085 163 L HA -0.304 4.032 4.340 -0.005 0.000 0.218 163 L C 2.444 179.290 176.870 -0.040 0.000 1.080 163 L CA 1.926 56.731 54.840 -0.058 0.000 0.776 163 L CB -1.072 40.954 42.059 -0.054 0.000 0.891 163 L HN 0.465 nan 8.230 nan 0.000 0.437 164 N N 0.206 118.869 118.700 -0.062 0.000 2.009 164 N HA -0.189 4.547 4.740 -0.005 0.000 0.195 164 N C 1.583 177.076 175.510 -0.028 0.000 1.076 164 N CA 1.583 54.605 53.050 -0.048 0.000 0.863 164 N CB -0.760 37.686 38.487 -0.068 0.000 1.062 164 N HN 0.308 nan 8.380 nan 0.000 0.425 165 E N 0.802 120.976 120.200 -0.043 0.000 2.233 165 E HA -0.128 4.218 4.350 -0.005 0.000 0.199 165 E C 2.106 178.726 176.600 0.033 0.000 1.004 165 E CA 0.454 56.844 56.400 -0.017 0.000 0.819 165 E CB -0.691 28.984 29.700 -0.042 0.000 0.738 165 E HN 0.153 nan 8.360 nan 0.000 0.478 166 V N 1.701 121.638 119.914 0.039 0.000 2.214 166 V HA -0.268 3.849 4.120 -0.005 0.000 0.244 166 V C 2.566 178.789 176.094 0.215 0.000 1.045 166 V CA 2.110 64.497 62.300 0.145 0.000 0.993 166 V CB -0.466 31.404 31.823 0.079 0.000 0.633 166 V HN 0.205 nan 8.190 nan 0.000 0.449 167 K N -0.341 120.123 120.400 0.107 0.000 2.152 167 K HA -0.213 4.104 4.320 -0.005 0.000 0.206 167 K C 2.211 178.807 176.600 -0.007 0.000 1.048 167 K CA 1.422 57.732 56.287 0.038 0.000 0.933 167 K CB -0.122 32.383 32.500 0.008 0.000 0.721 167 K HN 0.413 nan 8.250 nan 0.000 0.447 168 K N 0.509 120.912 120.400 0.005 0.000 2.074 168 K HA -0.189 4.128 4.320 -0.005 0.000 0.209 168 K C 2.161 178.749 176.600 -0.019 0.000 1.048 168 K CA 1.444 57.725 56.287 -0.010 0.000 0.926 168 K CB -0.261 32.236 32.500 -0.006 0.000 0.713 168 K HN 0.180 nan 8.250 nan 0.000 0.444 169 L N 0.257 121.482 121.223 0.003 0.000 2.017 169 L HA -0.119 4.217 4.340 -0.005 0.000 0.208 169 L C 0.985 177.786 176.870 -0.114 0.000 1.073 169 L CA 0.971 55.800 54.840 -0.017 0.000 0.745 169 L CB -0.068 42.037 42.059 0.076 0.000 0.894 169 L HN 0.241 nan 8.230 nan 0.000 0.432 170 D N -2.418 117.851 120.400 -0.219 0.000 2.966 170 D HA 0.140 4.777 4.640 -0.005 0.000 0.222 170 D C -2.186 173.938 176.300 -0.293 0.000 1.292 170 D CA -1.497 52.307 54.000 -0.326 0.000 0.907 170 D CB 2.187 42.654 40.800 -0.554 0.000 1.621 170 D HN -0.280 nan 8.370 nan 0.000 0.557 171 P HA -0.093 nan 4.420 nan 0.000 0.216 171 P C 0.146 177.355 177.300 -0.151 0.000 1.150 171 P CA 1.001 64.019 63.100 -0.136 0.000 0.837 171 P CB 0.254 31.884 31.700 -0.117 0.000 0.786 172 E N -1.000 119.040 120.200 -0.268 0.000 2.888 172 E HA -0.014 4.332 4.350 -0.005 0.000 0.271 172 E C -0.568 175.898 176.600 -0.223 0.000 1.527 172 E CA 0.098 56.294 56.400 -0.340 0.000 1.700 172 E CB -0.862 28.498 29.700 -0.567 0.000 1.410 172 E HN 0.274 nan 8.360 nan 0.000 0.445 173 Y N 0.379 120.626 120.300 -0.089 0.000 2.376 173 Y HA 0.288 4.835 4.550 -0.006 0.000 0.326 173 Y C -0.227 175.651 175.900 -0.038 0.000 0.970 173 Y CA -2.118 55.980 58.100 -0.002 0.000 1.248 173 Y CB 0.391 38.871 38.460 0.033 0.000 1.117 173 Y HN -0.003 nan 8.280 nan 0.000 0.476 174 I N 3.499 124.129 120.570 0.100 0.000 2.416 174 I HA 0.490 4.657 4.170 -0.005 0.000 0.288 174 I C 0.337 176.459 176.117 0.009 0.000 1.051 174 I CA -0.163 61.133 61.300 -0.008 0.000 1.375 174 I CB 0.781 38.693 38.000 -0.146 0.000 1.407 174 I HN 0.614 nan 8.210 nan 0.000 0.516 175 A N 4.470 127.292 122.820 0.003 0.000 2.365 175 A HA 0.946 5.263 4.320 -0.005 0.000 0.318 175 A C -0.607 176.981 177.584 0.007 0.000 1.091 175 A CA -0.414 51.620 52.037 -0.007 0.000 0.763 175 A CB 1.058 20.043 19.000 -0.024 0.000 1.248 175 A HN 0.647 nan 8.150 nan 0.000 0.442 176 T N 0.991 115.549 114.554 0.007 0.000 3.548 176 T HA 0.329 4.676 4.350 -0.005 0.000 0.329 176 T C -0.850 173.845 174.700 -0.008 0.000 0.960 176 T CA -0.444 61.672 62.100 0.025 0.000 1.041 176 T CB 0.793 69.735 68.868 0.122 0.000 1.065 176 T HN 1.195 nan 8.240 nan 0.000 0.459 177 V N 3.335 123.201 119.914 -0.080 0.000 2.555 177 V HA 0.525 4.642 4.120 -0.005 0.000 0.286 177 V C 0.231 176.350 176.094 0.042 0.000 1.044 177 V CA 0.258 62.499 62.300 -0.099 0.000 1.026 177 V CB -0.368 31.230 31.823 -0.376 0.000 0.981 177 V HN 1.206 nan 8.190 nan 0.000 0.480 178 C N 4.580 123.987 119.300 0.178 0.000 4.146 178 C HA 0.963 5.420 4.460 -0.005 0.000 0.278 178 C C 1.478 176.572 174.990 0.172 0.000 3.879 178 C CA 0.058 59.211 59.018 0.224 0.000 1.763 178 C CB 0.215 28.131 27.740 0.292 0.000 4.540 178 C HN 1.523 nan 8.230 nan 0.000 0.520 179 G N 1.412 110.250 108.800 0.063 0.000 2.583 179 G HA2 -0.336 3.620 3.960 -0.005 0.000 0.292 179 G HA3 -0.336 3.620 3.960 -0.005 0.000 0.292 179 G C 1.124 176.021 174.900 -0.005 0.000 1.203 179 G CA 1.725 46.780 45.100 -0.076 0.000 0.987 179 G HN 1.634 nan 8.290 nan 0.000 0.554 180 S N -0.306 115.388 115.700 -0.009 0.000 2.402 180 S HA -0.137 4.330 4.470 -0.005 0.000 0.233 180 S C 2.047 176.671 174.600 0.041 0.000 1.030 180 S CA 2.279 60.479 58.200 0.001 0.000 1.003 180 S CB -0.374 62.819 63.200 -0.012 0.000 0.813 180 S HN 0.883 nan 8.310 nan 0.000 0.477 181 F N 2.500 122.432 119.950 -0.030 0.000 2.051 181 F HA -0.028 4.496 4.527 -0.006 0.000 0.296 181 F C 2.816 178.611 175.800 -0.009 0.000 1.122 181 F CA 1.736 59.729 58.000 -0.011 0.000 1.201 181 F CB -0.346 38.660 39.000 0.010 0.000 0.978 181 F HN 0.038 nan 8.300 nan 0.000 0.472 182 R N 0.194 120.816 120.500 0.204 0.000 2.170 182 R HA -0.136 4.201 4.340 -0.005 0.000 0.242 182 R C 1.611 177.904 176.300 -0.012 0.000 1.145 182 R CA 1.289 57.452 56.100 0.105 0.000 0.984 182 R CB -0.149 30.221 30.300 0.116 0.000 0.869 182 R HN 0.277 nan 8.270 nan 0.000 0.455 183 R N -0.567 119.906 120.500 -0.045 0.000 2.363 183 R HA 0.109 4.445 4.340 -0.005 0.000 0.236 183 R C 0.607 176.843 176.300 -0.107 0.000 0.966 183 R CA 0.472 56.522 56.100 -0.084 0.000 1.100 183 R CB 0.437 30.680 30.300 -0.096 0.000 1.125 183 R HN 0.316 nan 8.270 nan 0.000 0.514 184 G N 1.605 110.312 108.800 -0.155 0.000 2.379 184 G HA2 -0.356 3.601 3.960 -0.005 0.000 0.297 184 G HA3 -0.356 3.601 3.960 -0.005 0.000 0.297 184 G C 0.227 175.026 174.900 -0.169 0.000 1.004 184 G CA 0.408 45.387 45.100 -0.201 0.000 0.921 184 G HN 0.507 nan 8.290 nan 0.000 0.511 185 A N -0.272 122.458 122.820 -0.151 0.000 2.444 185 A HA 0.597 4.913 4.320 -0.005 0.000 0.273 185 A C 1.356 178.875 177.584 -0.110 0.000 1.136 185 A CA 1.031 53.006 52.037 -0.104 0.000 0.799 185 A CB 0.356 19.315 19.000 -0.069 0.000 1.081 185 A HN 0.840 nan 8.150 nan 0.000 0.509 186 E N 2.576 122.723 120.200 -0.088 0.000 2.233 186 E HA -0.156 4.191 4.350 -0.005 0.000 0.199 186 E C 0.611 177.176 176.600 -0.059 0.000 1.004 186 E CA 1.824 58.179 56.400 -0.075 0.000 0.819 186 E CB -0.076 29.590 29.700 -0.056 0.000 0.738 186 E HN 0.732 nan 8.360 nan 0.000 0.478 187 S N -1.524 114.146 115.700 -0.049 0.000 2.541 187 S HA 0.755 5.222 4.470 -0.005 0.000 0.280 187 S C -0.542 174.041 174.600 -0.028 0.000 1.112 187 S CA -0.806 57.373 58.200 -0.035 0.000 0.925 187 S CB 2.118 65.298 63.200 -0.034 0.000 1.067 187 S HN 0.007 nan 8.310 nan 0.000 0.479 188 S N 0.653 116.346 115.700 -0.011 0.000 2.671 188 S HA 0.777 5.244 4.470 -0.005 0.000 0.299 188 S C 1.094 175.676 174.600 -0.030 0.000 1.116 188 S CA -0.456 57.741 58.200 -0.005 0.000 0.912 188 S CB 1.500 64.731 63.200 0.050 0.000 1.130 188 S HN 1.010 nan 8.310 nan 0.000 0.501 189 G N 0.278 109.050 108.800 -0.047 0.000 2.510 189 G HA2 0.247 4.204 3.960 -0.005 0.000 0.212 189 G HA3 0.247 4.204 3.960 -0.005 0.000 0.212 189 G C -0.098 174.736 174.900 -0.109 0.000 1.151 189 G CA 0.283 45.333 45.100 -0.082 0.000 0.817 189 G HN 0.803 nan 8.290 nan 0.000 0.534 190 D N -1.879 118.473 120.400 -0.081 0.000 2.710 190 D HA 0.125 4.762 4.640 -0.005 0.000 0.276 190 D C -0.927 175.353 176.300 -0.034 0.000 1.267 190 D CA -0.819 53.126 54.000 -0.092 0.000 0.772 190 D CB 0.811 41.534 40.800 -0.129 0.000 1.299 190 D HN -0.004 nan 8.370 nan 0.000 0.421 191 M N 1.329 120.920 119.600 -0.014 0.000 2.220 191 M HA 0.130 4.606 4.480 -0.005 0.000 0.343 191 M C -0.919 175.432 176.300 0.086 0.000 1.470 191 M CA 0.270 55.591 55.300 0.035 0.000 1.161 191 M CB 0.097 32.735 32.600 0.064 0.000 1.737 191 M HN 0.131 nan 8.290 nan 0.000 0.464 192 D N 5.929 126.400 120.400 0.118 0.000 2.505 192 D HA 0.167 4.804 4.640 -0.005 0.000 0.242 192 D C -0.763 175.811 176.300 0.456 0.000 1.136 192 D CA -0.001 54.185 54.000 0.311 0.000 0.954 192 D CB 0.998 41.817 40.800 0.032 0.000 1.002 192 D HN 0.446 nan 8.370 nan 0.000 0.512 193 V N 2.817 122.908 119.914 0.295 0.000 2.370 193 V HA 0.322 4.438 4.120 -0.005 0.000 0.279 193 V C -0.376 175.570 176.094 -0.247 0.000 1.029 193 V CA -0.617 61.704 62.300 0.035 0.000 0.870 193 V CB 1.692 33.518 31.823 0.005 0.000 0.984 193 V HN 0.281 nan 8.190 nan 0.000 0.451 194 L N 6.502 127.549 121.223 -0.293 0.000 2.399 194 L HA 0.654 4.990 4.340 -0.005 0.000 0.266 194 L C -0.660 176.135 176.870 -0.125 0.000 1.114 194 L CA -0.275 54.350 54.840 -0.358 0.000 0.804 194 L CB 1.628 43.537 42.059 -0.250 0.000 1.146 194 L HN 0.865 nan 8.230 nan 0.000 0.451 195 L N 2.632 123.812 121.223 -0.072 0.000 2.466 195 L HA 0.646 4.983 4.340 -0.005 0.000 0.258 195 L C -0.840 176.075 176.870 0.074 0.000 0.973 195 L CA 0.150 54.983 54.840 -0.012 0.000 0.826 195 L CB 2.374 44.386 42.059 -0.078 0.000 1.372 195 L HN 0.715 nan 8.230 nan 0.000 0.409 196 T N 1.644 116.252 114.554 0.089 0.000 2.802 196 T HA 0.523 4.870 4.350 -0.005 0.000 0.311 196 T C -2.361 172.503 174.700 0.273 0.000 1.405 196 T CA -0.431 61.768 62.100 0.165 0.000 1.016 196 T CB 0.834 69.764 68.868 0.105 0.000 1.352 196 T HN 0.834 nan 8.240 nan 0.000 0.498 197 H N 2.928 122.117 119.070 0.199 0.000 3.188 197 H HA 0.307 4.860 4.556 -0.005 0.000 0.325 197 H C -2.455 172.956 175.328 0.139 0.000 1.033 197 H CA -1.469 54.698 56.048 0.198 0.000 1.443 197 H CB 2.186 32.152 29.762 0.340 0.000 1.968 197 H HN 0.347 nan 8.280 nan 0.000 0.449 198 P HA -0.274 nan 4.420 nan 0.000 0.222 198 P C 0.431 177.838 177.300 0.178 0.000 1.144 198 P CA 1.908 65.051 63.100 0.072 0.000 0.808 198 P CB 0.138 31.783 31.700 -0.092 0.000 0.748 199 N N -2.767 116.143 118.700 0.351 0.000 2.397 199 N HA -0.019 4.718 4.740 -0.005 0.000 0.190 199 N C 0.166 175.811 175.510 0.225 0.000 1.099 199 N CA -0.253 52.932 53.050 0.226 0.000 0.876 199 N CB -0.811 37.788 38.487 0.188 0.000 1.143 199 N HN -0.043 nan 8.380 nan 0.000 0.468 200 F N 3.354 123.346 119.950 0.070 0.000 2.543 200 F HA 0.425 4.949 4.527 -0.005 0.000 0.375 200 F C 0.538 176.345 175.800 0.012 0.000 1.075 200 F CA -0.220 57.791 58.000 0.018 0.000 1.225 200 F CB -0.245 38.763 39.000 0.013 0.000 1.099 200 F HN 0.323 nan 8.300 nan 0.000 0.561 201 T N 0.243 114.795 114.554 -0.003 0.000 2.663 201 T HA 0.230 4.577 4.350 -0.005 0.000 0.302 201 T C 0.597 175.205 174.700 -0.154 0.000 1.523 201 T CA -0.073 61.909 62.100 -0.195 0.000 1.011 201 T CB 0.521 69.357 68.868 -0.053 0.000 1.841 201 T HN 0.337 nan 8.240 nan 0.000 0.462 202 S N -0.281 115.346 115.700 -0.121 0.000 2.489 202 S HA 0.065 4.532 4.470 -0.005 0.000 0.228 202 S C 1.076 175.664 174.600 -0.021 0.000 0.995 202 S CA 0.821 58.972 58.200 -0.082 0.000 0.934 202 S CB -0.597 62.563 63.200 -0.066 0.000 0.771 202 S HN 0.762 nan 8.310 nan 0.000 0.522 203 E N 1.368 121.567 120.200 -0.001 0.000 2.489 203 E HA 0.107 4.454 4.350 -0.005 0.000 0.204 203 E C 1.806 178.431 176.600 0.041 0.000 1.006 203 E CA 0.542 56.953 56.400 0.019 0.000 0.936 203 E CB 0.344 30.053 29.700 0.015 0.000 1.002 203 E HN 0.685 nan 8.360 nan 0.000 0.488 204 S N 0.179 115.925 115.700 0.076 0.000 2.427 204 S HA -0.013 4.454 4.470 -0.005 0.000 0.224 204 S C 0.870 175.527 174.600 0.096 0.000 1.047 204 S CA -0.059 58.200 58.200 0.100 0.000 0.953 204 S CB -0.123 63.169 63.200 0.153 0.000 0.824 204 S HN 0.008 nan 8.310 nan 0.000 0.502 205 S N 2.916 118.707 115.700 0.151 0.000 3.964 205 S HA -0.109 4.357 4.470 -0.005 0.000 0.265 205 S C -0.012 174.615 174.600 0.045 0.000 0.774 205 S CA 1.010 59.288 58.200 0.129 0.000 1.337 205 S CB -1.528 61.712 63.200 0.068 0.000 1.768 205 S HN 1.086 nan 8.310 nan 0.000 0.414 206 K N 0.033 120.427 120.400 -0.010 0.000 5.994 206 K HA 0.007 4.324 4.320 -0.005 0.000 0.755 206 K C -0.065 176.365 176.600 -0.284 0.000 0.955 206 K CA -0.270 55.949 56.287 -0.113 0.000 1.083 206 K CB -0.589 31.860 32.500 -0.085 0.000 2.035 206 K HN 0.198 nan 8.250 nan 0.000 1.040 207 Q N 0.067 119.696 119.800 -0.284 0.000 2.178 207 Q HA -0.202 4.134 4.340 -0.005 0.000 0.206 207 Q C -1.685 174.047 176.000 -0.446 0.000 0.782 207 Q CA 1.737 57.319 55.803 -0.369 0.000 1.422 207 Q CB -2.325 26.153 28.738 -0.433 0.000 1.967 207 Q HN 0.513 nan 8.270 nan 0.000 0.593 208 P HA -0.283 nan 4.420 nan 0.000 0.219 208 P C 0.937 177.978 177.300 -0.432 0.000 1.149 208 P CA 1.419 64.264 63.100 -0.425 0.000 0.835 208 P CB -0.009 31.467 31.700 -0.373 0.000 0.778 209 K N -0.090 120.068 120.400 -0.403 0.000 2.218 209 K HA -0.143 4.174 4.320 -0.005 0.000 0.205 209 K C 1.979 178.530 176.600 -0.082 0.000 1.046 209 K CA 1.067 57.205 56.287 -0.249 0.000 0.933 209 K CB -0.786 31.628 32.500 -0.144 0.000 0.728 209 K HN 0.246 nan 8.250 nan 0.000 0.454 210 L N 0.445 121.592 121.223 -0.128 0.000 2.013 210 L HA -0.268 4.069 4.340 -0.005 0.000 0.212 210 L C 2.546 179.370 176.870 -0.076 0.000 1.073 210 L CA 0.916 55.745 54.840 -0.019 0.000 0.753 210 L CB -0.676 41.340 42.059 -0.072 0.000 0.890 210 L HN 0.165 nan 8.230 nan 0.000 0.432 211 L N -0.415 120.747 121.223 -0.102 0.000 1.970 211 L HA -0.277 4.060 4.340 -0.005 0.000 0.212 211 L C 2.587 179.482 176.870 0.041 0.000 1.071 211 L CA 1.934 56.751 54.840 -0.038 0.000 0.751 211 L CB -0.875 41.221 42.059 0.062 0.000 0.889 211 L HN 0.231 nan 8.230 nan 0.000 0.432 212 H N -0.812 118.201 119.070 -0.096 0.000 2.400 212 H HA -0.231 4.322 4.556 -0.005 0.000 0.295 212 H C 2.344 177.625 175.328 -0.078 0.000 1.118 212 H CA 1.551 57.551 56.048 -0.081 0.000 1.256 212 H CB 0.002 29.732 29.762 -0.053 0.000 1.365 212 H HN 0.402 nan 8.280 nan 0.000 0.502 213 R N 0.201 120.741 120.500 0.068 0.000 2.075 213 R HA -0.121 4.216 4.340 -0.005 0.000 0.230 213 R C 2.638 178.944 176.300 0.010 0.000 1.140 213 R CA 1.333 57.464 56.100 0.051 0.000 0.928 213 R CB -0.842 29.526 30.300 0.114 0.000 0.834 213 R HN 0.152 nan 8.270 nan 0.000 0.429 214 V N 1.803 121.706 119.914 -0.019 0.000 2.277 214 V HA -0.266 3.850 4.120 -0.005 0.000 0.253 214 V C 2.293 178.340 176.094 -0.080 0.000 1.067 214 V CA 2.453 64.721 62.300 -0.053 0.000 1.047 214 V CB -0.419 31.318 31.823 -0.144 0.000 0.649 214 V HN 0.358 nan 8.190 nan 0.000 0.447 215 V N -1.966 117.851 119.914 -0.161 0.000 2.358 215 V HA -0.187 3.930 4.120 -0.005 0.000 0.246 215 V C 2.403 178.407 176.094 -0.150 0.000 1.047 215 V CA 2.168 64.311 62.300 -0.262 0.000 1.035 215 V CB -1.243 30.263 31.823 -0.529 0.000 0.658 215 V HN 0.656 nan 8.190 nan 0.000 0.452 216 E N 0.235 120.372 120.200 -0.105 0.000 2.049 216 E HA -0.321 4.025 4.350 -0.005 0.000 0.198 216 E C 2.365 178.952 176.600 -0.022 0.000 1.007 216 E CA 2.108 58.476 56.400 -0.053 0.000 0.809 216 E CB -0.206 29.480 29.700 -0.023 0.000 0.749 216 E HN 0.770 nan 8.360 nan 0.000 0.450 217 Q N 0.479 120.275 119.800 -0.007 0.000 2.172 217 Q HA -0.108 4.229 4.340 -0.005 0.000 0.200 217 Q C 2.315 178.328 176.000 0.021 0.000 0.964 217 Q CA 0.477 56.285 55.803 0.010 0.000 0.855 217 Q CB 0.066 28.814 28.738 0.018 0.000 0.918 217 Q HN 0.278 nan 8.270 nan 0.000 0.444 218 L N 0.601 121.838 121.223 0.023 0.000 2.127 218 L HA -0.262 4.075 4.340 -0.005 0.000 0.211 218 L C 2.622 179.578 176.870 0.144 0.000 1.089 218 L CA 1.740 56.644 54.840 0.106 0.000 0.757 218 L CB -0.262 41.892 42.059 0.158 0.000 0.899 218 L HN 0.387 nan 8.230 nan 0.000 0.434 219 Q N 0.269 120.099 119.800 0.050 0.000 2.062 219 Q HA -0.187 4.150 4.340 -0.005 0.000 0.196 219 Q C 2.507 178.538 176.000 0.052 0.000 0.967 219 Q CA 2.072 57.899 55.803 0.039 0.000 0.832 219 Q CB -0.032 28.702 28.738 -0.007 0.000 0.899 219 Q HN 0.322 nan 8.270 nan 0.000 0.442 220 K N 0.000 120.422 120.400 0.036 0.000 2.063 220 K HA -0.074 4.243 4.320 -0.005 0.000 0.208 220 K C 1.925 178.552 176.600 0.044 0.000 1.048 220 K CA 1.697 58.004 56.287 0.033 0.000 0.928 220 K CB -1.239 31.274 32.500 0.021 0.000 0.713 220 K HN 0.211 nan 8.250 nan 0.000 0.442 221 V N -0.499 119.447 119.914 0.054 0.000 2.970 221 V HA 0.003 4.120 4.120 -0.005 0.000 0.260 221 V C 0.542 176.685 176.094 0.082 0.000 1.100 221 V CA 1.068 63.401 62.300 0.056 0.000 1.122 221 V CB -0.855 30.994 31.823 0.043 0.000 0.721 221 V HN 0.744 nan 8.190 nan 0.000 0.483 222 R N -2.842 117.724 120.500 0.109 0.000 3.049 222 R HA -0.134 4.203 4.340 -0.005 0.000 0.271 222 R C -0.130 176.288 176.300 0.197 0.000 1.087 222 R CA 0.504 56.676 56.100 0.120 0.000 0.711 222 R CB -2.132 28.221 30.300 0.088 0.000 1.373 222 R HN 0.430 nan 8.270 nan 0.000 0.385 223 F N -0.187 119.775 119.950 0.020 0.000 2.444 223 F HA 0.496 5.019 4.527 -0.005 0.000 0.263 223 F C 0.628 176.454 175.800 0.043 0.000 0.912 223 F CA 0.205 58.217 58.000 0.020 0.000 1.122 223 F CB 0.372 39.373 39.000 0.003 0.000 1.246 223 F HN -0.009 nan 8.300 nan 0.000 0.752 224 I N 2.230 122.702 120.570 -0.164 0.000 2.471 224 I HA 0.089 4.256 4.170 -0.005 0.000 0.286 224 I C 1.054 177.149 176.117 -0.037 0.000 1.079 224 I CA 0.431 61.596 61.300 -0.224 0.000 1.398 224 I CB 1.323 39.292 38.000 -0.052 0.000 1.403 224 I HN 0.383 nan 8.210 nan 0.000 0.530 225 T N 1.290 115.843 114.554 -0.002 0.000 2.925 225 T HA 0.095 4.442 4.350 -0.005 0.000 0.245 225 T C 0.162 174.951 174.700 0.148 0.000 1.025 225 T CA 0.059 62.221 62.100 0.103 0.000 1.149 225 T CB -0.213 68.769 68.868 0.191 0.000 0.866 225 T HN 0.523 nan 8.240 nan 0.000 0.437 226 D N 1.301 121.812 120.400 0.185 0.000 2.228 226 D HA 0.560 5.196 4.640 -0.005 0.000 0.247 226 D C -0.982 175.458 176.300 0.233 0.000 0.995 226 D CA -0.443 53.688 54.000 0.218 0.000 0.903 226 D CB 1.313 42.288 40.800 0.292 0.000 1.205 226 D HN 0.011 nan 8.370 nan 0.000 0.459 227 T N 1.338 116.028 114.554 0.227 0.000 2.892 227 T HA 0.235 4.582 4.350 -0.005 0.000 0.311 227 T C 1.041 175.809 174.700 0.113 0.000 1.033 227 T CA -0.478 61.772 62.100 0.249 0.000 0.991 227 T CB 0.502 69.541 68.868 0.284 0.000 0.981 227 T HN 0.243 nan 8.240 nan 0.000 0.457 228 L N 1.336 122.492 121.223 -0.111 0.000 2.313 228 L HA 0.278 4.615 4.340 -0.005 0.000 0.214 228 L C 1.138 177.906 176.870 -0.169 0.000 1.119 228 L CA 0.389 55.092 54.840 -0.228 0.000 0.809 228 L CB 0.204 42.008 42.059 -0.425 0.000 0.933 228 L HN 0.524 nan 8.230 nan 0.000 0.449 229 S N -0.679 114.936 115.700 -0.141 0.000 2.582 229 S HA 0.208 4.675 4.470 -0.005 0.000 0.287 229 S C -0.631 174.035 174.600 0.109 0.000 1.146 229 S CA -0.734 57.451 58.200 -0.025 0.000 0.941 229 S CB 1.155 64.331 63.200 -0.041 0.000 1.115 229 S HN 0.113 nan 8.310 nan 0.000 0.458 230 K N 3.312 123.790 120.400 0.129 0.000 3.135 230 K HA 0.320 4.637 4.320 -0.005 0.000 0.210 230 K C 0.721 177.418 176.600 0.162 0.000 1.176 230 K CA -0.308 56.058 56.287 0.132 0.000 1.064 230 K CB -0.028 32.442 32.500 -0.049 0.000 1.009 230 K HN 0.775 nan 8.250 nan 0.000 0.472 231 G N 1.021 109.938 108.800 0.195 0.000 2.664 231 G HA2 -0.108 3.849 3.960 -0.005 0.000 0.242 231 G HA3 -0.108 3.849 3.960 -0.005 0.000 0.242 231 G C 0.684 175.744 174.900 0.267 0.000 1.225 231 G CA -0.255 44.966 45.100 0.203 0.000 0.849 231 G HN 0.577 nan 8.290 nan 0.000 0.581 232 E N -1.117 119.189 120.200 0.178 0.000 2.204 232 E HA -0.083 4.263 4.350 -0.005 0.000 0.194 232 E C 1.368 178.027 176.600 0.098 0.000 0.989 232 E CA 1.589 58.044 56.400 0.093 0.000 0.824 232 E CB -0.052 29.652 29.700 0.008 0.000 0.756 232 E HN 0.303 nan 8.360 nan 0.000 0.477 233 T N -0.612 114.032 114.554 0.150 0.000 3.084 233 T HA 0.210 4.557 4.350 -0.005 0.000 0.270 233 T C -0.116 174.705 174.700 0.202 0.000 1.008 233 T CA -0.403 61.805 62.100 0.180 0.000 0.900 233 T CB 0.337 69.330 68.868 0.207 0.000 1.084 233 T HN 0.044 nan 8.240 nan 0.000 0.538 234 K N 0.900 121.426 120.400 0.209 0.000 2.556 234 K HA 0.585 4.902 4.320 -0.005 0.000 0.274 234 K C -2.336 174.429 176.600 0.275 0.000 0.966 234 K CA -0.951 55.471 56.287 0.226 0.000 0.865 234 K CB 2.251 34.873 32.500 0.203 0.000 1.444 234 K HN 0.034 nan 8.250 nan 0.000 0.433 235 F N 3.483 123.492 119.950 0.098 0.000 2.630 235 F HA 0.450 4.973 4.527 -0.006 0.000 0.325 235 F C -1.810 174.026 175.800 0.060 0.000 1.184 235 F CA -0.513 57.525 58.000 0.062 0.000 1.011 235 F CB 1.397 40.420 39.000 0.038 0.000 1.268 235 F HN 0.374 nan 8.300 nan 0.000 0.480 236 M N 5.710 124.670 119.600 -1.066 0.000 2.268 236 M HA 0.792 5.268 4.480 -0.005 0.000 0.344 236 M C 0.088 175.536 176.300 -1.419 0.000 1.106 236 M CA -0.527 54.212 55.300 -0.934 0.000 1.010 236 M CB 1.765 34.114 32.600 -0.418 0.000 1.649 236 M HN 0.850 nan 8.290 nan 0.000 0.443 237 G N 1.412 109.698 108.800 -0.857 0.000 2.619 237 G HA2 0.706 4.663 3.960 -0.005 0.000 0.305 237 G HA3 0.706 4.663 3.960 -0.005 0.000 0.305 237 G C -1.936 172.908 174.900 -0.093 0.000 1.330 237 G CA -0.549 44.288 45.100 -0.438 0.000 0.789 237 G HN 0.521 nan 8.290 nan 0.000 0.487 238 V N -0.473 119.457 119.914 0.026 0.000 2.769 238 V HA 0.747 4.864 4.120 -0.005 0.000 0.312 238 V C 0.352 176.378 176.094 -0.114 0.000 1.061 238 V CA -0.330 61.946 62.300 -0.039 0.000 0.931 238 V CB 0.830 32.668 31.823 0.025 0.000 1.010 238 V HN 1.543 nan 8.190 nan 0.000 0.433 239 C N 1.998 121.151 119.300 -0.246 0.000 3.292 239 C HA 0.955 5.411 4.460 -0.005 0.000 0.369 239 C C -0.992 173.799 174.990 -0.331 0.000 1.664 239 C CA -0.491 58.255 59.018 -0.452 0.000 1.204 239 C CB 1.685 28.791 27.740 -1.058 0.000 1.978 239 C HN 1.090 nan 8.230 nan 0.000 0.435 240 Q N -0.242 119.349 119.800 -0.349 0.000 2.776 240 Q HA 0.509 4.846 4.340 -0.005 0.000 0.289 240 Q C -2.167 173.827 176.000 -0.009 0.000 0.912 240 Q CA -0.574 55.104 55.803 -0.208 0.000 0.789 240 Q CB 1.727 30.201 28.738 -0.440 0.000 1.498 240 Q HN 0.850 nan 8.270 nan 0.000 0.408 241 L N 2.242 123.510 121.223 0.075 0.000 2.466 241 L HA 0.496 4.832 4.340 -0.005 0.000 0.257 241 L C -2.149 174.791 176.870 0.117 0.000 1.189 241 L CA -0.994 53.955 54.840 0.182 0.000 0.813 241 L CB 0.565 42.816 42.059 0.319 0.000 1.118 241 L HN 0.542 nan 8.230 nan 0.000 0.471 242 P HA 0.489 nan 4.420 nan 0.000 0.278 242 P C -1.143 176.161 177.300 0.008 0.000 1.258 242 P CA -0.274 62.862 63.100 0.060 0.000 0.811 242 P CB 1.276 33.016 31.700 0.067 0.000 1.063 243 S N -0.534 115.143 115.700 -0.039 0.000 2.998 243 S HA 0.815 5.282 4.470 -0.005 0.000 0.323 243 S C -0.534 174.021 174.600 -0.074 0.000 1.141 243 S CA -0.244 57.891 58.200 -0.109 0.000 0.873 243 S CB 0.625 63.703 63.200 -0.202 0.000 1.315 243 S HN 0.391 nan 8.310 nan 0.000 0.637 244 E N -0.601 119.539 120.200 -0.101 0.000 2.640 244 E HA 0.693 5.039 4.350 -0.005 0.000 0.360 244 E C -0.171 176.381 176.600 -0.080 0.000 1.014 244 E CA 0.785 57.146 56.400 -0.066 0.000 0.757 244 E CB -1.064 28.610 29.700 -0.044 0.000 1.565 244 E HN 2.574 nan 8.360 nan 0.000 0.381 250 Y N -0.980 119.305 120.300 -0.026 0.000 2.630 250 Y HA 0.586 5.133 4.550 -0.005 0.000 0.337 250 Y C -2.387 173.466 175.900 -0.078 0.000 1.051 250 Y CA -2.619 55.457 58.100 -0.039 0.000 1.121 250 Y CB 0.835 39.268 38.460 -0.045 0.000 1.299 250 Y HN 0.332 nan 8.280 nan 0.000 0.498 251 P HA 0.229 nan 4.420 nan 0.000 0.282 251 P C -1.241 176.017 177.300 -0.071 0.000 1.249 251 P CA -0.437 62.710 63.100 0.079 0.000 0.806 251 P CB 0.501 32.263 31.700 0.103 0.000 0.984 252 H N 1.523 120.540 119.070 -0.089 0.000 2.803 252 H HA 0.272 4.825 4.556 -0.005 0.000 0.330 252 H C 0.685 175.858 175.328 -0.258 0.000 1.057 252 H CA 0.442 56.346 56.048 -0.241 0.000 1.458 252 H CB 0.334 29.733 29.762 -0.605 0.000 1.470 252 H HN 0.065 nan 8.280 nan 0.000 0.560 253 R N 2.800 123.185 120.500 -0.191 0.000 2.778 253 R HA 0.428 4.765 4.340 -0.005 0.000 0.277 253 R C 0.131 176.239 176.300 -0.320 0.000 0.977 253 R CA -0.983 54.953 56.100 -0.273 0.000 0.950 253 R CB 1.615 31.805 30.300 -0.182 0.000 1.165 253 R HN 0.643 nan 8.270 nan 0.000 0.474 254 R N 1.161 121.393 120.500 -0.446 0.000 2.694 254 R HA 0.376 4.712 4.340 -0.005 0.000 0.268 254 R C 0.321 176.512 176.300 -0.182 0.000 1.061 254 R CA 0.054 55.948 56.100 -0.344 0.000 1.133 254 R CB 0.504 30.593 30.300 -0.351 0.000 1.020 254 R HN 0.592 nan 8.270 nan 0.000 0.475 255 I N -0.021 120.477 120.570 -0.120 0.000 2.918 255 I HA 0.336 4.503 4.170 -0.005 0.000 0.301 255 I C -1.884 174.239 176.117 0.011 0.000 1.312 255 I CA -0.578 60.715 61.300 -0.012 0.000 1.007 255 I CB 2.685 40.713 38.000 0.046 0.000 1.281 255 I HN 0.609 nan 8.210 nan 0.000 0.440 256 D N 6.585 127.060 120.400 0.124 0.000 2.717 256 D HA 0.487 5.124 4.640 -0.005 0.000 0.223 256 D C -1.755 174.714 176.300 0.281 0.000 1.240 256 D CA -0.249 53.854 54.000 0.171 0.000 0.801 256 D CB 2.655 43.542 40.800 0.146 0.000 1.556 256 D HN 0.441 nan 8.370 nan 0.000 0.462 257 I N 1.132 121.892 120.570 0.316 0.000 2.769 257 I HA 0.564 4.730 4.170 -0.005 0.000 0.298 257 I C -0.268 175.932 176.117 0.140 0.000 1.128 257 I CA -0.785 60.628 61.300 0.188 0.000 1.031 257 I CB 2.032 40.132 38.000 0.167 0.000 1.235 257 I HN 0.428 nan 8.210 nan 0.000 0.423 258 R N 3.534 124.013 120.500 -0.034 0.000 2.651 258 R HA 0.738 5.075 4.340 -0.005 0.000 0.278 258 R C -2.091 174.208 176.300 -0.001 0.000 1.010 258 R CA -0.612 55.499 56.100 0.018 0.000 0.896 258 R CB 2.585 32.912 30.300 0.045 0.000 1.211 258 R HN 0.622 nan 8.270 nan 0.000 0.456 259 L N 4.779 126.064 121.223 0.102 0.000 2.334 259 L HA 0.664 5.001 4.340 -0.005 0.000 0.273 259 L C -1.330 175.678 176.870 0.230 0.000 1.013 259 L CA -0.498 54.431 54.840 0.148 0.000 0.816 259 L CB 1.577 43.721 42.059 0.143 0.000 1.278 259 L HN 0.566 nan 8.230 nan 0.000 0.431 260 I N 3.145 123.818 120.570 0.173 0.000 3.108 260 I HA 0.497 4.664 4.170 -0.005 0.000 0.312 260 I C -2.402 173.406 176.117 -0.514 0.000 1.095 260 I CA -2.239 59.012 61.300 -0.081 0.000 1.000 260 I CB 1.853 39.852 38.000 -0.001 0.000 1.229 260 I HN 0.441 nan 8.210 nan 0.000 0.454 261 P HA 0.247 nan 4.420 nan 0.000 0.283 261 P C 0.635 177.692 177.300 -0.405 0.000 1.412 261 P CA -0.288 62.150 63.100 -1.104 0.000 0.912 261 P CB 0.675 31.839 31.700 -0.892 0.000 1.132 262 K N 4.229 124.492 120.400 -0.228 0.000 2.169 262 K HA -0.309 4.008 4.320 -0.005 0.000 0.213 262 K C 1.401 177.993 176.600 -0.013 0.000 1.050 262 K CA 2.341 58.599 56.287 -0.048 0.000 0.935 262 K CB -0.203 32.293 32.500 -0.006 0.000 0.722 262 K HN 0.489 nan 8.250 nan 0.000 0.468 263 D N -0.261 120.109 120.400 -0.050 0.000 2.265 263 D HA -0.223 4.414 4.640 -0.005 0.000 0.208 263 D C 0.972 177.298 176.300 0.044 0.000 0.977 263 D CA 1.418 55.418 54.000 0.000 0.000 0.871 263 D CB -0.092 40.695 40.800 -0.022 0.000 0.925 263 D HN 0.505 nan 8.370 nan 0.000 0.485 264 Q N -1.535 118.277 119.800 0.020 0.000 2.247 264 Q HA 0.072 4.409 4.340 -0.005 0.000 0.211 264 Q C 0.952 177.031 176.000 0.132 0.000 0.861 264 Q CA -0.477 55.374 55.803 0.080 0.000 0.949 264 Q CB -0.061 28.705 28.738 0.047 0.000 1.115 264 Q HN 0.198 nan 8.270 nan 0.000 0.507 265 Y N 0.585 120.870 120.300 -0.025 0.000 2.185 265 Y HA -0.461 4.085 4.550 -0.006 0.000 0.268 265 Y C 1.166 177.034 175.900 -0.054 0.000 1.281 265 Y CA 2.132 60.181 58.100 -0.086 0.000 1.101 265 Y CB -0.430 37.900 38.460 -0.218 0.000 0.914 265 Y HN 0.204 nan 8.280 nan 0.000 0.517 266 Y N -1.247 119.093 120.300 0.065 0.000 2.081 266 Y HA -0.357 4.190 4.550 -0.004 0.000 0.280 266 Y C 2.914 178.802 175.900 -0.020 0.000 1.163 266 Y CA 1.963 60.065 58.100 0.003 0.000 1.135 266 Y CB -1.336 37.198 38.460 0.122 0.000 0.970 266 Y HN 0.242 nan 8.280 nan 0.000 0.498 267 C N -0.326 119.067 119.300 0.155 0.000 2.419 267 C HA -0.077 4.379 4.460 -0.005 0.000 0.283 267 C C 2.922 177.997 174.990 0.142 0.000 1.373 267 C CA 0.567 59.665 59.018 0.133 0.000 1.781 267 C CB -1.752 26.058 27.740 0.117 0.000 1.886 267 C HN 0.757 nan 8.230 nan 0.000 0.520 268 G N 1.760 110.595 108.800 0.058 0.000 2.453 268 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.215 268 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.215 268 G C 1.662 176.520 174.900 -0.070 0.000 1.201 268 G CA 1.796 46.899 45.100 0.004 0.000 0.784 268 G HN 0.475 nan 8.290 nan 0.000 0.545 269 V N 0.014 119.766 119.914 -0.271 0.000 2.427 269 V HA -0.047 4.069 4.120 -0.005 0.000 0.248 269 V C 2.620 178.751 176.094 0.062 0.000 1.051 269 V CA 1.412 63.627 62.300 -0.141 0.000 1.048 269 V CB -1.048 30.671 31.823 -0.172 0.000 0.666 269 V HN 0.262 nan 8.190 nan 0.000 0.456 270 L N 0.762 122.054 121.223 0.114 0.000 1.941 270 L HA -0.247 4.090 4.340 -0.005 0.000 0.224 270 L C 2.493 179.474 176.870 0.185 0.000 1.081 270 L CA 2.986 57.926 54.840 0.168 0.000 0.784 270 L CB -1.378 40.774 42.059 0.155 0.000 0.894 270 L HN 0.522 nan 8.230 nan 0.000 0.436 271 Y N -0.472 119.883 120.300 0.093 0.000 2.030 271 Y HA -0.339 4.207 4.550 -0.006 0.000 0.274 271 Y C 2.314 178.282 175.900 0.114 0.000 1.153 271 Y CA 2.083 60.236 58.100 0.088 0.000 1.115 271 Y CB -1.395 37.106 38.460 0.068 0.000 0.969 271 Y HN 0.251 nan 8.280 nan 0.000 0.488 272 F N 0.999 120.636 119.950 -0.522 0.000 2.346 272 F HA -0.215 4.309 4.527 -0.006 0.000 0.301 272 F C 2.028 177.672 175.800 -0.259 0.000 1.070 272 F CA 1.892 59.562 58.000 -0.550 0.000 1.407 272 F CB -0.485 38.327 39.000 -0.313 0.000 1.072 272 F HN 0.221 nan 8.300 nan 0.000 0.543 273 T N -1.735 112.804 114.554 -0.025 0.000 3.401 273 T HA 0.309 4.655 4.350 -0.005 0.000 0.225 273 T C 1.853 176.504 174.700 -0.082 0.000 0.961 273 T CA 0.577 62.656 62.100 -0.035 0.000 1.429 273 T CB -1.108 67.768 68.868 0.013 0.000 1.213 273 T HN 0.304 nan 8.240 nan 0.000 0.440 274 G N 1.279 110.065 108.800 -0.022 0.000 2.723 274 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.356 274 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.356 274 G C 0.430 175.269 174.900 -0.103 0.000 1.164 274 G CA 1.725 46.863 45.100 0.063 0.000 0.939 274 G HN 1.710 nan 8.290 nan 0.000 0.570 275 S N -0.134 115.586 115.700 0.034 0.000 3.104 275 S HA 0.238 4.704 4.470 -0.005 0.000 0.422 275 S C 0.845 175.512 174.600 0.111 0.000 0.528 275 S CA 0.972 59.184 58.200 0.020 0.000 1.357 275 S CB -1.325 61.867 63.200 -0.014 0.000 0.941 275 S HN 2.429 nan 8.310 nan 0.000 0.875 276 D N 4.297 124.731 120.400 0.057 0.000 2.509 276 D HA -0.324 4.313 4.640 -0.005 0.000 0.589 276 D C 1.700 178.046 176.300 0.077 0.000 0.894 276 D CA 2.595 56.631 54.000 0.059 0.000 1.656 276 D CB -1.282 39.536 40.800 0.030 0.000 0.253 276 D HN 0.623 nan 8.370 nan 0.000 0.470 277 I N 0.600 121.216 120.570 0.077 0.000 2.151 277 I HA -0.219 3.947 4.170 -0.005 0.000 0.243 277 I C 2.800 178.957 176.117 0.066 0.000 1.080 277 I CA 1.468 62.806 61.300 0.063 0.000 1.339 277 I CB -1.536 36.507 38.000 0.071 0.000 1.039 277 I HN 0.131 nan 8.210 nan 0.000 0.409 278 F N 2.937 122.876 119.950 -0.018 0.000 2.043 278 F HA -0.348 4.175 4.527 -0.006 0.000 0.297 278 F C 2.260 178.017 175.800 -0.073 0.000 1.118 278 F CA 2.520 60.504 58.000 -0.028 0.000 1.202 278 F CB -0.613 38.378 39.000 -0.014 0.000 0.965 278 F HN 0.167 nan 8.300 nan 0.000 0.482 279 N N 0.536 119.258 118.700 0.036 0.000 2.094 279 N HA -0.204 4.533 4.740 -0.005 0.000 0.191 279 N C 1.981 177.380 175.510 -0.185 0.000 1.023 279 N CA 2.582 55.584 53.050 -0.079 0.000 0.857 279 N CB -0.953 37.581 38.487 0.079 0.000 1.013 279 N HN 0.462 nan 8.380 nan 0.000 0.426 280 K N 1.390 121.720 120.400 -0.117 0.000 2.009 280 K HA -0.118 4.199 4.320 -0.005 0.000 0.210 280 K C 1.886 178.371 176.600 -0.192 0.000 1.049 280 K CA 1.721 57.935 56.287 -0.121 0.000 0.929 280 K CB -1.368 31.095 32.500 -0.063 0.000 0.714 280 K HN 0.218 nan 8.250 nan 0.000 0.440 281 N N 0.429 118.989 118.700 -0.234 0.000 2.036 281 N HA -0.202 4.535 4.740 -0.005 0.000 0.199 281 N C 2.024 177.261 175.510 -0.454 0.000 1.036 281 N CA 2.197 55.071 53.050 -0.293 0.000 0.870 281 N CB -0.402 37.880 38.487 -0.342 0.000 1.055 281 N HN 0.582 nan 8.380 nan 0.000 0.436 282 M N 0.629 119.841 119.600 -0.646 0.000 2.180 282 M HA -0.136 4.341 4.480 -0.005 0.000 0.260 282 M C 2.117 178.176 176.300 -0.401 0.000 1.071 282 M CA 1.472 56.344 55.300 -0.714 0.000 1.096 282 M CB -0.368 31.812 32.600 -0.700 0.000 1.276 282 M HN 0.046 nan 8.290 nan 0.000 0.426 283 R N 0.297 120.621 120.500 -0.294 0.000 2.153 283 R HA -0.197 4.139 4.340 -0.005 0.000 0.252 283 R C 2.144 178.356 176.300 -0.147 0.000 1.158 283 R CA 1.891 57.883 56.100 -0.180 0.000 0.975 283 R CB -1.181 29.030 30.300 -0.147 0.000 0.871 283 R HN 0.546 nan 8.270 nan 0.000 0.450 284 A N -0.217 122.501 122.820 -0.170 0.000 1.832 284 A HA -0.195 4.122 4.320 -0.005 0.000 0.214 284 A C 2.040 179.543 177.584 -0.135 0.000 1.204 284 A CA 1.680 53.637 52.037 -0.133 0.000 0.606 284 A CB -0.966 17.963 19.000 -0.118 0.000 0.849 284 A HN 0.453 nan 8.150 nan 0.000 0.445 285 H N 0.032 118.934 119.070 -0.280 0.000 2.357 285 H HA -0.151 4.401 4.556 -0.005 0.000 0.296 285 H C 2.199 177.429 175.328 -0.164 0.000 1.108 285 H CA 2.400 58.289 56.048 -0.265 0.000 1.273 285 H CB -0.238 29.173 29.762 -0.584 0.000 1.367 285 H HN 0.441 nan 8.280 nan 0.000 0.498 286 A N 0.437 123.224 122.820 -0.055 0.000 1.884 286 A HA -0.236 4.081 4.320 -0.005 0.000 0.219 286 A C 2.523 180.079 177.584 -0.048 0.000 1.197 286 A CA 2.072 54.141 52.037 0.052 0.000 0.637 286 A CB -1.147 17.887 19.000 0.057 0.000 0.827 286 A HN 0.482 nan 8.150 nan 0.000 0.450 287 L N -0.680 120.489 121.223 -0.089 0.000 2.042 287 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 287 L C 2.725 179.493 176.870 -0.170 0.000 1.076 287 L CA 1.906 56.678 54.840 -0.114 0.000 0.749 287 L CB -0.613 41.391 42.059 -0.093 0.000 0.893 287 L HN 0.570 nan 8.230 nan 0.000 0.432 288 E N 0.677 120.758 120.200 -0.198 0.000 2.085 288 E HA -0.236 4.111 4.350 -0.005 0.000 0.194 288 E C 1.593 178.042 176.600 -0.252 0.000 0.994 288 E CA 1.221 57.483 56.400 -0.231 0.000 0.801 288 E CB 0.151 29.669 29.700 -0.303 0.000 0.743 288 E HN 0.319 nan 8.360 nan 0.000 0.453 289 K N -0.621 119.608 120.400 -0.285 0.000 2.487 289 K HA 0.047 4.363 4.320 -0.005 0.000 0.192 289 K C 0.960 177.163 176.600 -0.663 0.000 1.027 289 K CA 0.749 56.852 56.287 -0.306 0.000 1.054 289 K CB 0.331 32.794 32.500 -0.062 0.000 0.824 289 K HN 0.337 nan 8.250 nan 0.000 0.510 290 G N 1.197 109.637 108.800 -0.599 0.000 2.142 290 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.225 290 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.225 290 G C -0.341 174.076 174.900 -0.804 0.000 1.015 290 G CA -0.322 44.386 45.100 -0.653 0.000 0.716 290 G HN 0.185 nan 8.290 nan 0.000 0.508 291 F N -1.376 118.536 119.950 -0.063 0.000 2.662 291 F HA 0.827 5.350 4.527 -0.006 0.000 0.312 291 F C 0.050 175.797 175.800 -0.089 0.000 1.113 291 F CA -0.888 57.064 58.000 -0.080 0.000 0.951 291 F CB 1.838 40.782 39.000 -0.093 0.000 1.344 291 F HN 0.114 nan 8.300 nan 0.000 0.462 292 T N 2.403 117.048 114.554 0.151 0.000 2.949 292 T HA 0.708 5.055 4.350 -0.005 0.000 0.300 292 T C -0.746 173.950 174.700 -0.006 0.000 0.988 292 T CA -0.291 61.828 62.100 0.031 0.000 0.993 292 T CB 0.194 69.058 68.868 -0.008 0.000 0.984 292 T HN 0.496 nan 8.240 nan 0.000 0.442 293 I N 4.557 125.101 120.570 -0.044 0.000 2.970 293 I HA 0.584 4.751 4.170 -0.005 0.000 0.310 293 I C 0.534 176.590 176.117 -0.102 0.000 1.010 293 I CA -0.904 60.349 61.300 -0.080 0.000 1.228 293 I CB 1.299 39.236 38.000 -0.104 0.000 1.433 293 I HN 0.838 nan 8.210 nan 0.000 0.573 294 N N -0.150 118.483 118.700 -0.112 0.000 3.020 294 N HA 0.121 4.858 4.740 -0.005 0.000 0.248 294 N C -0.172 175.223 175.510 -0.192 0.000 1.480 294 N CA -0.761 52.177 53.050 -0.187 0.000 0.874 294 N CB 0.894 39.250 38.487 -0.218 0.000 1.433 294 N HN 0.569 nan 8.380 nan 0.000 0.530 295 E N -0.516 119.439 120.200 -0.409 0.000 2.511 295 E HA -0.082 4.265 4.350 -0.005 0.000 0.196 295 E C -0.200 176.430 176.600 0.050 0.000 1.066 295 E CA 0.881 57.130 56.400 -0.252 0.000 0.871 295 E CB -0.318 29.122 29.700 -0.433 0.000 0.863 295 E HN 0.690 nan 8.360 nan 0.000 0.520 296 Y N 1.165 121.443 120.300 -0.036 0.000 2.583 296 Y HA 0.207 4.754 4.550 -0.006 0.000 0.270 296 Y C 1.594 177.481 175.900 -0.022 0.000 1.113 296 Y CA 0.511 58.593 58.100 -0.030 0.000 1.307 296 Y CB -0.371 38.063 38.460 -0.043 0.000 1.369 296 Y HN 0.156 nan 8.280 nan 0.000 0.506 297 T N -1.832 112.795 114.554 0.121 0.000 2.754 297 T HA 0.595 4.942 4.350 -0.005 0.000 0.296 297 T C -1.317 173.365 174.700 -0.031 0.000 1.205 297 T CA -0.745 61.378 62.100 0.039 0.000 1.009 297 T CB 1.656 70.541 68.868 0.028 0.000 1.368 297 T HN 0.117 nan 8.240 nan 0.000 0.509 298 I N 1.405 121.918 120.570 -0.095 0.000 2.465 298 I HA 0.721 4.888 4.170 -0.005 0.000 0.291 298 I C -0.834 175.163 176.117 -0.200 0.000 1.014 298 I CA -0.997 60.192 61.300 -0.185 0.000 1.093 298 I CB 1.217 39.008 38.000 -0.348 0.000 1.267 298 I HN 0.964 nan 8.210 nan 0.000 0.431 299 R N 6.461 126.905 120.500 -0.093 0.000 2.740 299 R HA 0.651 4.988 4.340 -0.005 0.000 0.273 299 R C -3.243 173.165 176.300 0.180 0.000 0.998 299 R CA -1.964 54.127 56.100 -0.016 0.000 0.900 299 R CB 1.592 31.889 30.300 -0.005 0.000 1.223 299 R HN 0.231 nan 8.270 nan 0.000 0.466 300 P HA 0.117 nan 4.420 nan 0.000 0.275 300 P C -0.578 176.771 177.300 0.082 0.000 1.227 300 P CA -0.595 62.659 63.100 0.257 0.000 0.781 300 P CB 0.562 32.353 31.700 0.152 0.000 0.906 301 L N 3.442 124.659 121.223 -0.011 0.000 2.328 301 L HA 0.300 4.637 4.340 -0.005 0.000 0.280 301 L C 1.520 178.360 176.870 -0.050 0.000 1.111 301 L CA 0.117 54.932 54.840 -0.042 0.000 0.909 301 L CB -0.586 41.420 42.059 -0.088 0.000 1.277 301 L HN 0.497 nan 8.230 nan 0.000 0.433 302 G N 2.468 111.256 108.800 -0.020 0.000 2.764 302 G HA2 0.219 4.176 3.960 -0.005 0.000 0.278 302 G HA3 0.219 4.176 3.960 -0.005 0.000 0.278 302 G C 1.347 176.232 174.900 -0.026 0.000 0.686 302 G CA -0.026 45.064 45.100 -0.018 0.000 2.105 302 G HN 0.523 nan 8.290 nan 0.000 0.562 303 V N 1.593 121.482 119.914 -0.041 0.000 2.437 303 V HA -0.394 3.723 4.120 -0.005 0.000 0.205 303 V C 2.916 178.990 176.094 -0.033 0.000 1.180 303 V CA 2.823 65.097 62.300 -0.043 0.000 1.107 303 V CB -1.412 30.384 31.823 -0.046 0.000 1.199 303 V HN 0.631 nan 8.190 nan 0.000 0.495 304 T N -2.124 112.416 114.554 -0.024 0.000 2.962 304 T HA 0.198 4.545 4.350 -0.005 0.000 0.270 304 T C 1.315 176.004 174.700 -0.019 0.000 1.088 304 T CA 2.308 64.397 62.100 -0.019 0.000 1.127 304 T CB 0.039 68.900 68.868 -0.013 0.000 0.883 304 T HN 1.182 nan 8.240 nan 0.000 0.493 305 G N -0.439 108.347 108.800 -0.023 0.000 4.025 305 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.195 305 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.195 305 G C 0.042 174.930 174.900 -0.020 0.000 1.546 305 G CA -0.228 44.858 45.100 -0.023 0.000 1.007 305 G HN 0.423 nan 8.290 nan 0.000 0.388 306 V N 2.933 122.839 119.914 -0.013 0.000 2.964 306 V HA 0.196 4.312 4.120 -0.005 0.000 0.286 306 V C 1.263 177.356 176.094 -0.002 0.000 1.363 306 V CA 0.889 63.185 62.300 -0.006 0.000 1.411 306 V CB -0.021 31.800 31.823 -0.003 0.000 0.835 306 V HN 1.508 nan 8.190 nan 0.000 0.487 307 A N 5.479 128.300 122.820 0.001 0.000 2.363 307 A HA 0.679 4.996 4.320 -0.005 0.000 0.270 307 A C 0.791 178.382 177.584 0.013 0.000 1.121 307 A CA 0.236 52.278 52.037 0.009 0.000 0.800 307 A CB 0.606 19.610 19.000 0.006 0.000 1.052 307 A HN 1.190 nan 8.150 nan 0.000 0.493 308 G N 0.521 109.333 108.800 0.021 0.000 2.563 308 G HA2 0.481 4.438 3.960 -0.005 0.000 0.283 308 G HA3 0.481 4.438 3.960 -0.005 0.000 0.283 308 G C -0.444 174.461 174.900 0.009 0.000 1.309 308 G CA -0.520 44.591 45.100 0.018 0.000 1.022 308 G HN 0.660 nan 8.290 nan 0.000 0.501 309 E N 1.624 121.829 120.200 0.008 0.000 2.217 309 E HA 0.212 4.559 4.350 -0.005 0.000 0.279 309 E C -1.885 174.709 176.600 -0.009 0.000 1.068 309 E CA -1.712 54.690 56.400 0.004 0.000 0.882 309 E CB 0.454 30.159 29.700 0.009 0.000 1.039 309 E HN 0.183 nan 8.360 nan 0.000 0.418 310 P HA -0.186 nan 4.420 nan 0.000 0.261 310 P C -0.371 176.899 177.300 -0.049 0.000 1.133 310 P CA 0.129 63.209 63.100 -0.033 0.000 0.756 310 P CB 0.247 31.940 31.700 -0.012 0.000 0.726 311 L N 6.652 127.799 121.223 -0.126 0.000 2.397 311 L HA 0.295 4.631 4.340 -0.005 0.000 0.271 311 L C -1.741 175.117 176.870 -0.020 0.000 1.148 311 L CA -1.711 53.019 54.840 -0.184 0.000 0.825 311 L CB -0.593 41.067 42.059 -0.665 0.000 1.117 311 L HN 0.298 nan 8.230 nan 0.000 0.456 312 P HA 0.070 nan 4.420 nan 0.000 0.264 312 P C -0.578 176.860 177.300 0.230 0.000 1.229 312 P CA 0.051 63.249 63.100 0.163 0.000 0.780 312 P CB 0.213 32.021 31.700 0.180 0.000 0.808 313 V N 0.019 120.037 119.914 0.174 0.000 2.320 313 V HA 0.287 4.404 4.120 -0.005 0.000 0.257 313 V C 0.375 176.546 176.094 0.129 0.000 0.996 313 V CA -0.447 61.956 62.300 0.170 0.000 0.928 313 V CB 0.708 32.650 31.823 0.198 0.000 1.169 313 V HN 0.087 nan 8.190 nan 0.000 0.475 314 D N 2.575 122.986 120.400 0.018 0.000 2.378 314 D HA 0.089 4.726 4.640 -0.005 0.000 0.222 314 D C 0.898 176.891 176.300 -0.511 0.000 0.980 314 D CA 1.780 55.767 54.000 -0.023 0.000 0.907 314 D CB 0.160 40.953 40.800 -0.012 0.000 0.899 314 D HN 0.938 nan 8.370 nan 0.000 0.527 315 S N -2.579 112.486 115.700 -1.058 0.000 2.683 315 S HA 0.126 4.593 4.470 -0.005 0.000 0.278 315 S C 0.384 174.597 174.600 -0.643 0.000 1.059 315 S CA -1.002 56.222 58.200 -1.626 0.000 0.847 315 S CB 1.016 63.802 63.200 -0.689 0.000 1.078 315 S HN -0.080 nan 8.310 nan 0.000 0.456 316 E N 0.582 120.667 120.200 -0.191 0.000 2.147 316 E HA -0.299 4.048 4.350 -0.005 0.000 0.199 316 E C 1.617 178.557 176.600 0.567 0.000 1.005 316 E CA 2.057 58.690 56.400 0.388 0.000 0.810 316 E CB -0.295 29.855 29.700 0.750 0.000 0.736 316 E HN 0.593 nan 8.360 nan 0.000 0.460 317 Q N 0.922 120.866 119.800 0.241 0.000 2.082 317 Q HA -0.247 4.090 4.340 -0.005 0.000 0.211 317 Q C 1.745 177.858 176.000 0.188 0.000 1.002 317 Q CA 2.257 58.116 55.803 0.095 0.000 0.868 317 Q CB -0.312 28.304 28.738 -0.203 0.000 0.931 317 Q HN 0.291 nan 8.270 nan 0.000 0.414 318 D N -0.344 120.077 120.400 0.035 0.000 2.133 318 D HA -0.196 4.441 4.640 -0.005 0.000 0.192 318 D C 1.645 178.007 176.300 0.103 0.000 1.001 318 D CA 1.518 55.480 54.000 -0.063 0.000 0.844 318 D CB -0.206 40.575 40.800 -0.032 0.000 0.944 318 D HN 0.258 nan 8.370 nan 0.000 0.447 319 I N -0.089 120.657 120.570 0.292 0.000 2.039 319 I HA -0.309 3.858 4.170 -0.005 0.000 0.233 319 I C 1.992 178.273 176.117 0.272 0.000 1.040 319 I CA 1.139 62.608 61.300 0.282 0.000 1.308 319 I CB -0.644 37.438 38.000 0.137 0.000 1.035 319 I HN -0.038 nan 8.210 nan 0.000 0.392 320 F N 1.337 121.389 119.950 0.169 0.000 2.147 320 F HA -0.294 4.231 4.527 -0.004 0.000 0.301 320 F C 2.303 178.223 175.800 0.200 0.000 1.084 320 F CA 1.684 59.809 58.000 0.209 0.000 1.268 320 F CB -1.033 38.128 39.000 0.268 0.000 1.009 320 F HN 0.190 nan 8.300 nan 0.000 0.486 321 D N -0.704 119.925 120.400 0.381 0.000 2.088 321 D HA -0.224 4.413 4.640 -0.005 0.000 0.191 321 D C 2.218 178.621 176.300 0.171 0.000 0.992 321 D CA 1.647 55.749 54.000 0.169 0.000 0.831 321 D CB -1.006 39.767 40.800 -0.045 0.000 0.973 321 D HN 0.222 nan 8.370 nan 0.000 0.447 322 Y N 1.154 121.510 120.300 0.093 0.000 2.132 322 Y HA -0.193 4.356 4.550 -0.002 0.000 0.280 322 Y C 2.305 178.316 175.900 0.186 0.000 1.193 322 Y CA 1.134 59.239 58.100 0.009 0.000 1.157 322 Y CB -0.802 37.473 38.460 -0.310 0.000 0.966 322 Y HN 0.144 nan 8.280 nan 0.000 0.511 323 I N -2.090 118.700 120.570 0.368 0.000 3.646 323 I HA -0.030 4.137 4.170 -0.005 0.000 0.301 323 I C 0.603 177.011 176.117 0.486 0.000 1.276 323 I CA 0.505 62.065 61.300 0.434 0.000 1.254 323 I CB -0.194 37.934 38.000 0.213 0.000 1.020 323 I HN 0.181 nan 8.210 nan 0.000 0.473 324 Q N -0.963 119.081 119.800 0.407 0.000 2.406 324 Q HA -0.217 4.120 4.340 -0.005 0.000 0.236 324 Q C -0.856 175.365 176.000 0.368 0.000 0.799 324 Q CA 1.294 57.304 55.803 0.346 0.000 1.286 324 Q CB -1.751 27.199 28.738 0.353 0.000 1.615 324 Q HN 0.748 nan 8.270 nan 0.000 0.621 325 W N 2.148 123.518 121.300 0.116 0.000 2.438 325 W HA 0.314 4.971 4.660 -0.006 0.000 0.324 325 W C 0.923 177.577 176.519 0.225 0.000 1.119 325 W CA -0.658 56.742 57.345 0.092 0.000 1.221 325 W CB 0.620 30.092 29.460 0.020 0.000 1.253 325 W HN 0.049 nan 8.180 nan 0.000 0.555 326 R N 2.868 123.485 120.500 0.195 0.000 2.537 326 R HA 0.136 4.472 4.340 -0.005 0.000 0.280 326 R C -0.361 176.045 176.300 0.176 0.000 1.058 326 R CA -0.425 55.749 56.100 0.123 0.000 1.057 326 R CB 0.191 30.484 30.300 -0.012 0.000 0.973 326 R HN 0.491 nan 8.270 nan 0.000 0.438 327 Y N 2.588 122.680 120.300 -0.348 0.000 2.480 327 Y HA 0.175 4.723 4.550 -0.003 0.000 0.338 327 Y C -0.374 175.253 175.900 -0.455 0.000 1.220 327 Y CA -0.287 57.080 58.100 -1.223 0.000 1.430 327 Y CB 0.797 38.464 38.460 -1.323 0.000 1.311 327 Y HN 0.621 nan 8.280 nan 0.000 0.575 328 R N 4.078 124.104 120.500 -0.789 0.000 2.514 328 R HA 0.268 4.604 4.340 -0.005 0.000 0.301 328 R C -1.119 174.730 176.300 -0.751 0.000 0.962 328 R CA -0.911 55.004 56.100 -0.309 0.000 0.882 328 R CB 1.455 31.861 30.300 0.176 0.000 1.143 328 R HN 0.745 nan 8.270 nan 0.000 0.452 329 E N 3.943 123.985 120.200 -0.263 0.000 2.227 329 E HA 0.158 4.505 4.350 -0.005 0.000 0.282 329 E C -1.636 174.889 176.600 -0.126 0.000 1.015 329 E CA -2.366 53.968 56.400 -0.109 0.000 0.823 329 E CB 1.109 30.911 29.700 0.171 0.000 1.081 329 E HN 0.270 nan 8.360 nan 0.000 0.396 330 P HA -0.357 nan 4.420 nan 0.000 0.224 330 P C 0.292 177.511 177.300 -0.135 0.000 1.031 330 P CA 2.288 65.313 63.100 -0.124 0.000 1.031 330 P CB -0.010 31.669 31.700 -0.034 0.000 0.742 331 K N -1.567 118.785 120.400 -0.081 0.000 2.362 331 K HA -0.169 4.147 4.320 -0.005 0.000 0.202 331 K C 1.705 178.253 176.600 -0.087 0.000 1.045 331 K CA 1.770 58.008 56.287 -0.081 0.000 0.936 331 K CB -0.618 31.847 32.500 -0.057 0.000 0.747 331 K HN 0.225 nan 8.250 nan 0.000 0.467 332 D N 0.780 121.122 120.400 -0.097 0.000 2.162 332 D HA 0.000 4.637 4.640 -0.005 0.000 0.205 332 D C 1.384 177.613 176.300 -0.118 0.000 0.964 332 D CA 0.492 54.445 54.000 -0.078 0.000 0.847 332 D CB 0.041 40.815 40.800 -0.042 0.000 0.988 332 D HN 0.110 nan 8.370 nan 0.000 0.480 333 R N 0.434 120.774 120.500 -0.267 0.000 2.395 333 R HA -0.238 4.099 4.340 -0.005 0.000 0.270 333 R C 1.843 177.953 176.300 -0.316 0.000 1.145 333 R CA 1.381 57.135 56.100 -0.577 0.000 1.011 333 R CB -1.205 28.430 30.300 -1.107 0.000 0.875 333 R HN 0.071 nan 8.270 nan 0.000 0.494 334 S N 0.026 115.650 115.700 -0.126 0.000 2.478 334 S HA -0.156 4.311 4.470 -0.005 0.000 0.256 334 S C 0.697 175.336 174.600 0.065 0.000 1.003 334 S CA 1.277 59.462 58.200 -0.026 0.000 0.976 334 S CB -0.208 62.978 63.200 -0.023 0.000 0.751 334 S HN 0.395 nan 8.310 nan 0.000 0.513 335 E N 0.000 120.295 120.200 0.158 0.000 2.725 335 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 335 E CA 0.000 56.514 56.400 0.191 0.000 0.976 335 E CB 0.000 29.782 29.700 0.136 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440