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 2wnh_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPPPRDWQLE KVVELSRHGI RPPTAGNREA IEAATGRPWT EWTTHDGELT DATA SEQUENCE GHGYAAVVNK GREEGQHYRQ LGLLQAGcPT AESIYVRASP LQRTRATAQA DATA SEQUENCE LVDGAFPGcG VAIHYANGDA DPLFQTDKFA ATQTDPARQL AAVKEKAGDL DATA SEQUENCE AQRRQALAPT IQLLKQAVcQ ADKPcPIFDT PWRVEQSKSG KTTISGLSVM DATA SEQUENCE ANMVETLRLG WSENLPLSQL AWGKIAQASQ ITALLPLLTE NYDLSNDVLY DATA SEQUENCE TAQKRGSVLL NAMLDGVKPE ASPNVRWLLL VAHDTNIAMV RTLMNFSWQL DATA SEQUENCE PGYSRGNIPP GSSLVLERWR DAKSGERYLR VYFQAQGLDD LRRLQTPDAQ DATA SEQUENCE HPMLRQEWRQ PGcRQTDVGT LcPFQAAITA LGQRIDRPSA PAVAMVLPK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.309 176.300 0.015 0.000 2.045 8 D CA 0.000 54.006 54.000 0.010 0.000 0.868 8 D CB 0.000 40.807 40.800 0.011 0.000 0.688 9 P HA 0.444 nan 4.420 nan 0.000 0.275 9 P C -2.305 174.995 177.300 0.001 0.000 1.227 9 P CA -0.767 62.344 63.100 0.018 0.000 0.781 9 P CB 0.473 32.188 31.700 0.025 0.000 0.906 10 P HA 0.300 nan 4.420 nan 0.000 0.277 10 P C -2.525 174.734 177.300 -0.069 0.000 1.271 10 P CA -1.600 61.481 63.100 -0.031 0.000 0.795 10 P CB -0.843 30.841 31.700 -0.027 0.000 1.101 11 P HA 0.141 nan 4.420 nan 0.000 0.264 11 P C -0.255 176.922 177.300 -0.204 0.000 1.193 11 P CA 0.380 63.413 63.100 -0.111 0.000 0.763 11 P CB 0.465 32.115 31.700 -0.083 0.000 0.810 12 R N 2.101 122.432 120.500 -0.281 0.000 2.750 12 R HA 0.459 4.819 4.340 0.032 0.000 0.281 12 R C -0.802 175.225 176.300 -0.454 0.000 0.972 12 R CA -0.620 55.140 56.100 -0.567 0.000 0.912 12 R CB 1.476 31.226 30.300 -0.916 0.000 1.187 12 R HN 0.400 nan 8.270 nan 0.000 0.464 13 D N 1.595 121.700 120.400 -0.492 0.000 2.363 13 D HA 0.196 4.855 4.640 0.032 0.000 0.258 13 D C -0.951 175.272 176.300 -0.128 0.000 1.259 13 D CA -0.399 53.464 54.000 -0.229 0.000 0.921 13 D CB 0.282 41.016 40.800 -0.111 0.000 1.201 13 D HN 0.289 nan 8.370 nan 0.000 0.524 14 W N 2.153 123.514 121.300 0.102 0.000 2.303 14 W HA 0.310 4.990 4.660 0.032 0.000 0.318 14 W C 0.663 177.381 176.519 0.332 0.000 1.362 14 W CA -0.618 56.857 57.345 0.215 0.000 1.234 14 W CB 0.787 30.311 29.460 0.107 0.000 1.248 14 W HN 0.190 nan 8.180 nan 0.000 0.546 15 Q N 3.590 123.779 119.800 0.649 0.000 2.310 15 Q HA 0.351 4.710 4.340 0.032 0.000 0.270 15 Q C -1.448 174.625 176.000 0.122 0.000 1.025 15 Q CA -0.975 55.031 55.803 0.338 0.000 0.772 15 Q CB 1.420 30.258 28.738 0.166 0.000 1.253 15 Q HN 0.476 nan 8.270 nan 0.000 0.450 16 L N 3.971 124.962 121.223 -0.387 0.000 2.361 16 L HA 0.255 4.614 4.340 0.032 0.000 0.278 16 L C 0.293 176.884 176.870 -0.465 0.000 1.113 16 L CA 1.130 55.379 54.840 -0.985 0.000 0.849 16 L CB 0.573 41.847 42.059 -1.309 0.000 1.155 16 L HN 0.902 nan 8.230 nan 0.000 0.452 17 E N 2.720 122.690 120.200 -0.382 0.000 2.290 17 E HA 0.097 4.466 4.350 0.032 0.000 0.197 17 E C -0.249 176.229 176.600 -0.202 0.000 0.948 17 E CA 0.096 56.368 56.400 -0.213 0.000 0.895 17 E CB 0.600 30.219 29.700 -0.134 0.000 0.865 17 E HN 0.359 nan 8.360 nan 0.000 0.486 18 K N 0.446 120.699 120.400 -0.244 0.000 2.557 18 K HA 0.279 4.619 4.320 0.032 0.000 0.257 18 K C -1.960 174.521 176.600 -0.198 0.000 0.933 18 K CA -0.438 55.751 56.287 -0.164 0.000 0.820 18 K CB 1.995 34.454 32.500 -0.068 0.000 1.330 18 K HN -0.158 nan 8.250 nan 0.000 0.432 19 V N 3.736 123.540 119.914 -0.185 0.000 2.495 19 V HA 0.601 4.740 4.120 0.032 0.000 0.298 19 V C -0.813 175.323 176.094 0.070 0.000 1.031 19 V CA -0.915 61.285 62.300 -0.167 0.000 0.871 19 V CB 1.855 33.344 31.823 -0.557 0.000 0.988 19 V HN 0.531 nan 8.190 nan 0.000 0.432 20 V N 4.381 124.342 119.914 0.078 0.000 2.409 20 V HA 0.511 4.650 4.120 0.032 0.000 0.291 20 V C -0.257 175.914 176.094 0.129 0.000 1.020 20 V CA -0.449 61.931 62.300 0.134 0.000 0.848 20 V CB 1.672 33.547 31.823 0.086 0.000 0.990 20 V HN 0.972 nan 8.190 nan 0.000 0.430 21 E N 3.992 124.318 120.200 0.209 0.000 2.234 21 E HA 0.600 4.969 4.350 0.032 0.000 0.266 21 E C -1.756 174.933 176.600 0.148 0.000 0.877 21 E CA -0.852 55.659 56.400 0.185 0.000 0.758 21 E CB 2.081 31.997 29.700 0.359 0.000 1.170 21 E HN 0.543 nan 8.360 nan 0.000 0.415 22 L N 3.976 125.262 121.223 0.104 0.000 2.318 22 L HA 0.454 4.813 4.340 0.032 0.000 0.277 22 L C -1.032 175.875 176.870 0.062 0.000 1.008 22 L CA -0.121 54.780 54.840 0.101 0.000 0.846 22 L CB 1.406 43.545 42.059 0.132 0.000 1.220 22 L HN 0.403 nan 8.230 nan 0.000 0.423 23 S N 5.022 120.733 115.700 0.017 0.000 2.525 23 S HA 0.573 5.062 4.470 0.032 0.000 0.290 23 S C -0.034 174.518 174.600 -0.081 0.000 1.152 23 S CA -0.735 57.449 58.200 -0.027 0.000 1.072 23 S CB 0.882 64.065 63.200 -0.029 0.000 1.027 23 S HN 0.783 nan 8.310 nan 0.000 0.500 24 R N 1.935 122.379 120.500 -0.093 0.000 2.582 24 R HA 0.217 4.576 4.340 0.032 0.000 0.271 24 R C 0.055 176.216 176.300 -0.231 0.000 1.078 24 R CA -0.363 55.612 56.100 -0.208 0.000 1.127 24 R CB 0.214 30.390 30.300 -0.206 0.000 1.038 24 R HN 0.923 nan 8.270 nan 0.000 0.500 25 H N 0.369 119.355 119.070 -0.139 0.000 2.895 25 H HA 0.230 4.805 4.556 0.032 0.000 0.371 25 H C 0.611 175.911 175.328 -0.046 0.000 1.219 25 H CA -0.056 55.921 56.048 -0.118 0.000 1.431 25 H CB 0.165 29.844 29.762 -0.137 0.000 1.414 25 H HN 0.709 nan 8.280 nan 0.000 0.617 26 G N 0.311 109.207 108.800 0.159 0.000 2.516 26 G HA2 0.298 4.277 3.960 0.032 0.000 0.276 26 G HA3 0.298 4.277 3.960 0.032 0.000 0.276 26 G C -0.133 174.921 174.900 0.257 0.000 1.390 26 G CA -0.931 44.254 45.100 0.142 0.000 1.050 26 G HN 0.736 nan 8.290 nan 0.000 0.519 27 I N 0.455 121.156 120.570 0.218 0.000 2.683 27 I HA 0.169 4.358 4.170 0.032 0.000 0.286 27 I C 0.878 177.114 176.117 0.198 0.000 1.175 27 I CA 0.366 61.816 61.300 0.250 0.000 1.429 27 I CB 0.379 38.561 38.000 0.303 0.000 1.371 27 I HN 0.541 nan 8.210 nan 0.000 0.569 28 R N 6.178 126.746 120.500 0.114 0.000 2.888 28 R HA 0.751 5.111 4.340 0.032 0.000 0.266 28 R C -2.992 173.042 176.300 -0.443 0.000 1.020 28 R CA -2.034 54.011 56.100 -0.093 0.000 0.963 28 R CB 0.735 30.945 30.300 -0.149 0.000 1.197 28 R HN 0.152 nan 8.270 nan 0.000 0.481 29 P HA 0.214 nan 4.420 nan 0.000 0.277 29 P C -2.489 174.365 177.300 -0.744 0.000 1.276 29 P CA -1.502 60.613 63.100 -1.641 0.000 0.788 29 P CB -0.233 30.566 31.700 -1.502 0.000 1.114 30 P HA -0.036 nan 4.420 nan 0.000 0.267 30 P C 0.032 177.186 177.300 -0.243 0.000 1.201 30 P CA 0.460 63.388 63.100 -0.287 0.000 0.775 30 P CB -0.273 31.295 31.700 -0.220 0.000 0.854 31 T N -1.696 112.760 114.554 -0.164 0.000 2.802 31 T HA 0.274 4.643 4.350 0.032 0.000 0.305 31 T C 1.609 176.239 174.700 -0.117 0.000 1.053 31 T CA 0.059 62.081 62.100 -0.130 0.000 1.058 31 T CB 0.239 69.047 68.868 -0.100 0.000 0.988 31 T HN 0.421 nan 8.240 nan 0.000 0.539 32 A N 1.701 124.467 122.820 -0.091 0.000 1.917 32 A HA 0.070 4.410 4.320 0.032 0.000 0.219 32 A C 2.510 180.050 177.584 -0.074 0.000 1.182 32 A CA 2.066 54.060 52.037 -0.071 0.000 0.633 32 A CB -1.756 17.211 19.000 -0.054 0.000 0.819 32 A HN 1.130 nan 8.150 nan 0.000 0.448 33 G N -0.429 108.325 108.800 -0.077 0.000 2.418 33 G HA2 -0.277 3.703 3.960 0.032 0.000 0.217 33 G HA3 -0.277 3.703 3.960 0.032 0.000 0.217 33 G C 1.425 176.266 174.900 -0.097 0.000 1.158 33 G CA 1.057 46.110 45.100 -0.078 0.000 0.771 33 G HN 0.723 nan 8.290 nan 0.000 0.545 34 N N 0.014 118.647 118.700 -0.112 0.000 2.061 34 N HA -0.161 4.598 4.740 0.032 0.000 0.193 34 N C 2.263 177.662 175.510 -0.186 0.000 1.030 34 N CA 1.102 54.065 53.050 -0.145 0.000 0.856 34 N CB -0.188 38.210 38.487 -0.147 0.000 1.023 34 N HN 0.253 nan 8.380 nan 0.000 0.424 35 R N 1.588 121.990 120.500 -0.163 0.000 2.073 35 R HA -0.145 4.214 4.340 0.032 0.000 0.234 35 R C 1.775 177.992 176.300 -0.138 0.000 1.134 35 R CA 1.485 57.486 56.100 -0.165 0.000 0.952 35 R CB -0.025 30.223 30.300 -0.087 0.000 0.850 35 R HN 0.326 nan 8.270 nan 0.000 0.433 36 E N -0.082 120.063 120.200 -0.092 0.000 2.070 36 E HA -0.235 4.135 4.350 0.032 0.000 0.197 36 E C 1.974 178.526 176.600 -0.081 0.000 1.004 36 E CA 1.429 57.790 56.400 -0.064 0.000 0.805 36 E CB -0.169 29.501 29.700 -0.050 0.000 0.744 36 E HN 0.514 nan 8.360 nan 0.000 0.451 37 A N 1.731 124.485 122.820 -0.110 0.000 1.873 37 A HA -0.154 4.185 4.320 0.032 0.000 0.215 37 A C 2.293 179.791 177.584 -0.143 0.000 1.186 37 A CA 1.443 53.413 52.037 -0.112 0.000 0.616 37 A CB -0.769 18.160 19.000 -0.118 0.000 0.823 37 A HN 0.417 nan 8.150 nan 0.000 0.442 38 I N -2.870 117.548 120.570 -0.253 0.000 2.500 38 I HA -0.107 4.083 4.170 0.032 0.000 0.252 38 I C 1.815 177.783 176.117 -0.247 0.000 1.142 38 I CA 1.836 62.913 61.300 -0.372 0.000 1.451 38 I CB -0.574 36.918 38.000 -0.846 0.000 1.093 38 I HN 0.295 nan 8.210 nan 0.000 0.430 39 E N 1.967 122.054 120.200 -0.188 0.000 2.106 39 E HA -0.108 4.261 4.350 0.032 0.000 0.192 39 E C 2.448 179.109 176.600 0.101 0.000 0.984 39 E CA 1.234 57.675 56.400 0.068 0.000 0.806 39 E CB -0.125 29.633 29.700 0.096 0.000 0.750 39 E HN 0.679 nan 8.360 nan 0.000 0.458 40 A N 1.575 124.413 122.820 0.031 0.000 1.898 40 A HA -0.077 4.262 4.320 0.032 0.000 0.216 40 A C 2.387 180.003 177.584 0.053 0.000 1.181 40 A CA 1.565 53.624 52.037 0.037 0.000 0.620 40 A CB -0.504 18.499 19.000 0.005 0.000 0.819 40 A HN 0.278 nan 8.150 nan 0.000 0.442 41 A N -0.558 122.285 122.820 0.039 0.000 1.969 41 A HA -0.026 4.313 4.320 0.032 0.000 0.218 41 A C 2.202 179.869 177.584 0.139 0.000 1.169 41 A CA 2.249 54.312 52.037 0.043 0.000 0.635 41 A CB -0.825 18.165 19.000 -0.017 0.000 0.810 41 A HN 0.766 nan 8.150 nan 0.000 0.445 42 T N -5.209 109.482 114.554 0.227 0.000 3.023 42 T HA 0.418 4.787 4.350 0.032 0.000 0.253 42 T C 1.261 176.074 174.700 0.189 0.000 1.038 42 T CA 0.986 63.264 62.100 0.296 0.000 0.962 42 T CB 0.129 69.296 68.868 0.500 0.000 1.018 42 T HN 1.627 nan 8.240 nan 0.000 0.521 43 G N 2.898 111.793 108.800 0.159 0.000 2.249 43 G HA2 -0.280 3.699 3.960 0.032 0.000 0.273 43 G HA3 -0.280 3.699 3.960 0.032 0.000 0.273 43 G C -0.036 174.925 174.900 0.103 0.000 1.036 43 G CA 0.391 45.556 45.100 0.108 0.000 0.824 43 G HN 1.054 nan 8.290 nan 0.000 0.504 44 R N -1.537 119.068 120.500 0.175 0.000 2.663 44 R HA 0.676 5.036 4.340 0.032 0.000 0.267 44 R C -3.292 173.216 176.300 0.346 0.000 1.038 44 R CA -1.983 54.219 56.100 0.169 0.000 0.886 44 R CB 1.556 31.864 30.300 0.013 0.000 1.249 44 R HN 0.037 nan 8.270 nan 0.000 0.463 45 P HA 0.132 nan 4.420 nan 0.000 0.275 45 P C -1.135 176.534 177.300 0.615 0.000 1.227 45 P CA -0.183 63.157 63.100 0.399 0.000 0.781 45 P CB 0.418 32.277 31.700 0.265 0.000 0.906 46 W N 0.376 121.848 121.300 0.287 0.000 2.497 46 W HA 0.302 4.982 4.660 0.033 0.000 0.359 46 W C 0.447 177.072 176.519 0.176 0.000 1.131 46 W CA -0.320 57.197 57.345 0.287 0.000 1.280 46 W CB 0.047 29.653 29.460 0.244 0.000 1.319 46 W HN 0.155 nan 8.180 nan 0.000 0.626 47 T N 3.140 117.852 114.554 0.263 0.000 2.933 47 T HA -0.031 4.338 4.350 0.032 0.000 0.306 47 T C -0.105 174.806 174.700 0.352 0.000 1.045 47 T CA 0.096 62.302 62.100 0.177 0.000 1.143 47 T CB 0.116 68.969 68.868 -0.024 0.000 1.003 47 T HN 0.078 nan 8.240 nan 0.000 0.540 48 E N 2.543 122.899 120.200 0.259 0.000 2.167 48 E HA 0.135 4.505 4.350 0.032 0.000 0.284 48 E C -0.395 176.400 176.600 0.325 0.000 1.016 48 E CA -0.338 56.229 56.400 0.279 0.000 0.817 48 E CB 0.693 30.491 29.700 0.163 0.000 1.080 48 E HN 0.508 nan 8.360 nan 0.000 0.397 49 W N 1.247 122.547 121.300 0.000 0.000 2.183 49 W HA 0.138 4.817 4.660 0.033 0.000 0.348 49 W C 1.666 178.151 176.519 -0.057 0.000 1.257 49 W CA -0.646 56.683 57.345 -0.027 0.000 1.324 49 W CB -0.203 29.246 29.460 -0.018 0.000 1.144 49 W HN 0.342 nan 8.180 nan 0.000 0.622 50 T N 0.350 115.001 114.554 0.160 0.000 3.035 50 T HA -0.059 4.310 4.350 0.032 0.000 0.268 50 T C 0.610 175.289 174.700 -0.035 0.000 1.109 50 T CA 1.051 63.171 62.100 0.033 0.000 1.119 50 T CB -0.240 68.632 68.868 0.007 0.000 0.900 50 T HN 0.244 nan 8.240 nan 0.000 0.503 51 T N 2.024 116.609 114.554 0.052 0.000 2.882 51 T HA 0.213 4.582 4.350 0.032 0.000 0.287 51 T C -0.062 174.577 174.700 -0.101 0.000 0.992 51 T CA -0.642 61.438 62.100 -0.033 0.000 1.076 51 T CB 0.576 69.498 68.868 0.091 0.000 0.961 51 T HN 0.256 nan 8.240 nan 0.000 0.490 52 H N 2.271 121.346 119.070 0.009 0.000 2.928 52 H HA 0.018 4.593 4.556 0.032 0.000 0.338 52 H C 0.147 175.423 175.328 -0.087 0.000 1.047 52 H CA -0.080 55.952 56.048 -0.027 0.000 1.435 52 H CB 0.389 30.133 29.762 -0.029 0.000 1.428 52 H HN 0.567 nan 8.280 nan 0.000 0.590 53 D N 1.337 121.742 120.400 0.007 0.000 2.648 53 D HA 0.001 4.660 4.640 0.032 0.000 0.229 53 D C 1.524 177.761 176.300 -0.105 0.000 1.119 53 D CA 1.779 55.710 54.000 -0.114 0.000 0.850 53 D CB 0.279 41.024 40.800 -0.091 0.000 1.169 53 D HN 0.864 nan 8.370 nan 0.000 0.489 54 G N 2.242 110.937 108.800 -0.174 0.000 2.179 54 G HA2 -0.298 3.681 3.960 0.032 0.000 0.260 54 G HA3 -0.298 3.681 3.960 0.032 0.000 0.260 54 G C 0.314 175.128 174.900 -0.143 0.000 0.977 54 G CA 0.286 45.294 45.100 -0.155 0.000 0.641 54 G HN 0.553 nan 8.290 nan 0.000 0.533 55 E N -0.624 119.518 120.200 -0.096 0.000 2.250 55 E HA 0.593 4.962 4.350 0.032 0.000 0.265 55 E C -0.108 176.463 176.600 -0.048 0.000 1.033 55 E CA -1.089 55.278 56.400 -0.055 0.000 0.888 55 E CB 1.593 31.309 29.700 0.026 0.000 1.151 55 E HN 0.176 nan 8.360 nan 0.000 0.412 56 L N 2.040 123.256 121.223 -0.011 0.000 2.410 56 L HA 0.080 4.439 4.340 0.032 0.000 0.273 56 L C 0.269 177.202 176.870 0.105 0.000 1.144 56 L CA 0.299 55.169 54.840 0.051 0.000 0.863 56 L CB 0.453 42.563 42.059 0.085 0.000 1.140 56 L HN 0.582 nan 8.230 nan 0.000 0.463 57 T N 1.515 116.158 114.554 0.149 0.000 2.813 57 T HA 0.344 4.713 4.350 0.032 0.000 0.297 57 T C 1.349 176.165 174.700 0.194 0.000 1.036 57 T CA -0.180 62.033 62.100 0.188 0.000 1.044 57 T CB 1.070 70.112 68.868 0.291 0.000 0.993 57 T HN 0.723 nan 8.240 nan 0.000 0.535 58 G N -0.077 108.816 108.800 0.155 0.000 2.446 58 G HA2 -0.282 3.697 3.960 0.032 0.000 0.217 58 G HA3 -0.282 3.697 3.960 0.032 0.000 0.217 58 G C 1.330 176.340 174.900 0.183 0.000 1.168 58 G CA 1.245 46.422 45.100 0.128 0.000 0.771 58 G HN 1.040 nan 8.290 nan 0.000 0.551 59 H N 0.499 119.622 119.070 0.089 0.000 2.352 59 H HA -0.023 4.552 4.556 0.032 0.000 0.299 59 H C 2.701 178.092 175.328 0.105 0.000 1.097 59 H CA 2.033 58.125 56.048 0.074 0.000 1.311 59 H CB -0.406 29.381 29.762 0.042 0.000 1.377 59 H HN 0.280 nan 8.280 nan 0.000 0.504 60 G N -0.862 108.111 108.800 0.289 0.000 2.421 60 G HA2 -0.348 3.631 3.960 0.032 0.000 0.216 60 G HA3 -0.348 3.631 3.960 0.032 0.000 0.216 60 G C 1.557 176.540 174.900 0.137 0.000 1.171 60 G CA 0.887 46.117 45.100 0.216 0.000 0.775 60 G HN 0.522 nan 8.290 nan 0.000 0.543 61 Y N 1.962 122.290 120.300 0.047 0.000 2.128 61 Y HA -0.085 4.484 4.550 0.032 0.000 0.284 61 Y C 3.015 178.904 175.900 -0.018 0.000 1.154 61 Y CA 1.610 59.719 58.100 0.014 0.000 1.149 61 Y CB -0.433 38.035 38.460 0.013 0.000 0.976 61 Y HN 0.255 nan 8.280 nan 0.000 0.505 62 A N 0.102 123.035 122.820 0.188 0.000 1.908 62 A HA -0.176 4.163 4.320 0.032 0.000 0.218 62 A C 2.399 179.947 177.584 -0.061 0.000 1.181 62 A CA 2.090 54.158 52.037 0.052 0.000 0.627 62 A CB -1.480 17.492 19.000 -0.048 0.000 0.818 62 A HN 0.586 nan 8.150 nan 0.000 0.445 63 A N -0.765 121.993 122.820 -0.103 0.000 1.930 63 A HA 0.071 4.410 4.320 0.032 0.000 0.217 63 A C 2.207 179.748 177.584 -0.072 0.000 1.175 63 A CA 1.619 53.598 52.037 -0.097 0.000 0.627 63 A CB -0.778 18.186 19.000 -0.061 0.000 0.815 63 A HN 0.375 nan 8.150 nan 0.000 0.443 64 V N -0.379 119.483 119.914 -0.087 0.000 2.358 64 V HA -0.212 3.928 4.120 0.032 0.000 0.246 64 V C 2.561 178.572 176.094 -0.138 0.000 1.047 64 V CA 1.821 64.047 62.300 -0.123 0.000 1.035 64 V CB -0.760 30.956 31.823 -0.178 0.000 0.658 64 V HN 0.357 nan 8.190 nan 0.000 0.452 65 V N 0.878 120.694 119.914 -0.162 0.000 2.282 65 V HA -0.310 3.830 4.120 0.032 0.000 0.249 65 V C 2.394 178.453 176.094 -0.058 0.000 1.057 65 V CA 2.376 64.617 62.300 -0.098 0.000 1.032 65 V CB -0.891 30.922 31.823 -0.016 0.000 0.645 65 V HN 0.582 nan 8.190 nan 0.000 0.447 66 N N 0.102 118.768 118.700 -0.057 0.000 2.069 66 N HA -0.180 4.580 4.740 0.032 0.000 0.191 66 N C 1.902 177.381 175.510 -0.052 0.000 1.031 66 N CA 1.425 54.444 53.050 -0.052 0.000 0.852 66 N CB -0.466 37.985 38.487 -0.061 0.000 1.018 66 N HN 0.400 nan 8.380 nan 0.000 0.423 67 K N 0.990 121.357 120.400 -0.055 0.000 2.026 67 K HA -0.068 4.271 4.320 0.032 0.000 0.208 67 K C 1.931 178.508 176.600 -0.037 0.000 1.048 67 K CA 1.522 57.778 56.287 -0.052 0.000 0.929 67 K CB -0.722 31.746 32.500 -0.052 0.000 0.713 67 K HN 0.222 nan 8.250 nan 0.000 0.439 68 G N 1.307 110.093 108.800 -0.023 0.000 2.432 68 G HA2 -0.270 3.710 3.960 0.032 0.000 0.219 68 G HA3 -0.270 3.710 3.960 0.032 0.000 0.219 68 G C 1.739 176.628 174.900 -0.018 0.000 1.135 68 G CA 0.794 45.905 45.100 0.019 0.000 0.767 68 G HN 0.391 nan 8.290 nan 0.000 0.550 69 R N 0.314 120.790 120.500 -0.041 0.000 2.073 69 R HA -0.067 4.293 4.340 0.032 0.000 0.234 69 R C 2.368 178.632 176.300 -0.058 0.000 1.134 69 R CA 1.504 57.575 56.100 -0.049 0.000 0.952 69 R CB -0.156 30.124 30.300 -0.034 0.000 0.850 69 R HN 0.247 nan 8.270 nan 0.000 0.433 70 E N 0.427 120.590 120.200 -0.062 0.000 2.106 70 E HA -0.213 4.156 4.350 0.032 0.000 0.192 70 E C 1.750 178.284 176.600 -0.111 0.000 0.984 70 E CA 1.003 57.357 56.400 -0.077 0.000 0.806 70 E CB -0.114 29.535 29.700 -0.085 0.000 0.750 70 E HN 0.539 nan 8.360 nan 0.000 0.458 71 E N 0.523 120.647 120.200 -0.126 0.000 2.051 71 E HA -0.128 4.242 4.350 0.032 0.000 0.192 71 E C 2.155 178.630 176.600 -0.209 0.000 0.991 71 E CA 1.103 57.374 56.400 -0.215 0.000 0.799 71 E CB -0.220 29.412 29.700 -0.113 0.000 0.748 71 E HN 0.243 nan 8.360 nan 0.000 0.449 72 G N 0.500 109.233 108.800 -0.111 0.000 2.440 72 G HA2 -0.316 3.664 3.960 0.032 0.000 0.218 72 G HA3 -0.316 3.664 3.960 0.032 0.000 0.218 72 G C 1.453 176.305 174.900 -0.081 0.000 1.154 72 G CA 0.871 45.889 45.100 -0.136 0.000 0.767 72 G HN 0.291 nan 8.290 nan 0.000 0.552 73 Q N -0.787 118.974 119.800 -0.065 0.000 2.084 73 Q HA -0.151 4.208 4.340 0.032 0.000 0.202 73 Q C 2.293 178.284 176.000 -0.015 0.000 0.978 73 Q CA 1.522 57.309 55.803 -0.027 0.000 0.844 73 Q CB -0.244 28.482 28.738 -0.020 0.000 0.898 73 Q HN 0.726 nan 8.270 nan 0.000 0.426 74 H N -0.389 118.576 119.070 -0.175 0.000 2.293 74 H HA -0.179 4.397 4.556 0.032 0.000 0.300 74 H C 1.347 176.584 175.328 -0.152 0.000 1.082 74 H CA 1.825 57.739 56.048 -0.223 0.000 1.308 74 H CB -0.178 29.333 29.762 -0.420 0.000 1.375 74 H HN 0.229 nan 8.280 nan 0.000 0.495 75 Y N 0.453 120.616 120.300 -0.228 0.000 2.439 75 Y HA 0.028 4.597 4.550 0.032 0.000 0.292 75 Y C 2.637 178.434 175.900 -0.171 0.000 1.130 75 Y CA 0.774 58.691 58.100 -0.305 0.000 1.254 75 Y CB -0.228 38.027 38.460 -0.341 0.000 1.000 75 Y HN 0.190 nan 8.280 nan 0.000 0.554 76 R N -0.154 120.372 120.500 0.044 0.000 2.075 76 R HA -0.187 4.172 4.340 0.032 0.000 0.232 76 R C 2.285 178.590 176.300 0.009 0.000 1.126 76 R CA 1.384 57.511 56.100 0.044 0.000 0.963 76 R CB -0.348 29.986 30.300 0.057 0.000 0.858 76 R HN 0.398 nan 8.270 nan 0.000 0.435 77 Q N 1.027 120.814 119.800 -0.022 0.000 2.135 77 Q HA -0.146 4.213 4.340 0.032 0.000 0.204 77 Q C 1.736 177.721 176.000 -0.025 0.000 0.981 77 Q CA 1.285 57.077 55.803 -0.019 0.000 0.856 77 Q CB 0.044 28.771 28.738 -0.018 0.000 0.902 77 Q HN 0.379 nan 8.270 nan 0.000 0.425 78 L N -0.549 120.629 121.223 -0.075 0.000 2.599 78 L HA 0.098 4.457 4.340 0.032 0.000 0.230 78 L C 1.319 178.180 176.870 -0.014 0.000 1.141 78 L CA 0.547 55.365 54.840 -0.037 0.000 0.877 78 L CB -0.173 41.828 42.059 -0.095 0.000 1.009 78 L HN 0.582 nan 8.230 nan 0.000 0.447 79 G N 0.395 109.190 108.800 -0.009 0.000 2.162 79 G HA2 -0.351 3.628 3.960 0.032 0.000 0.260 79 G HA3 -0.351 3.628 3.960 0.032 0.000 0.260 79 G C 0.805 175.690 174.900 -0.025 0.000 0.976 79 G CA 0.640 45.739 45.100 -0.001 0.000 0.655 79 G HN 0.332 nan 8.290 nan 0.000 0.533 80 L N -0.332 120.855 121.223 -0.061 0.000 2.027 80 L HA 0.413 4.772 4.340 0.032 0.000 0.206 80 L C 1.360 178.221 176.870 -0.017 0.000 1.074 80 L CA 1.636 56.413 54.840 -0.106 0.000 0.745 80 L CB -0.026 41.883 42.059 -0.250 0.000 0.898 80 L HN 0.357 nan 8.230 nan 0.000 0.433 81 L N 0.489 121.743 121.223 0.051 0.000 2.317 81 L HA 0.324 4.684 4.340 0.032 0.000 0.281 81 L C -0.020 176.921 176.870 0.118 0.000 1.024 81 L CA -0.783 54.142 54.840 0.143 0.000 0.810 81 L CB 1.493 43.713 42.059 0.269 0.000 1.240 81 L HN 0.266 nan 8.230 nan 0.000 0.427 82 Q N 2.279 122.149 119.800 0.116 0.000 2.454 82 Q HA 0.481 4.840 4.340 0.032 0.000 0.247 82 Q C -0.105 175.965 176.000 0.117 0.000 1.028 82 Q CA -0.617 55.241 55.803 0.092 0.000 0.910 82 Q CB 0.868 29.648 28.738 0.069 0.000 1.276 82 Q HN 0.645 nan 8.270 nan 0.000 0.489 83 A N 1.292 124.165 122.820 0.088 0.000 2.483 83 A HA 0.484 4.823 4.320 0.032 0.000 0.238 83 A C 0.974 178.620 177.584 0.104 0.000 1.070 83 A CA 0.589 52.680 52.037 0.090 0.000 0.770 83 A CB -0.884 18.154 19.000 0.063 0.000 1.008 83 A HN 1.439 nan 8.150 nan 0.000 0.497 84 G N -0.141 108.731 108.800 0.120 0.000 2.512 84 G HA2 -0.143 3.837 3.960 0.032 0.000 0.240 84 G HA3 -0.143 3.837 3.960 0.032 0.000 0.240 84 G C 0.276 175.274 174.900 0.163 0.000 1.246 84 G CA -0.218 44.952 45.100 0.117 0.000 0.919 84 G HN 1.525 nan 8.290 nan 0.000 0.577 85 c N 3.703 122.366 118.600 0.105 0.000 2.534 85 c HA 0.673 5.263 4.570 0.032 0.000 0.385 85 c C -0.896 173.186 174.090 -0.014 0.000 1.264 85 c CA -0.195 56.175 56.329 0.068 0.000 2.342 85 c CB 0.756 43.282 42.510 0.028 0.000 2.564 85 c HN 0.770 nan 8.230 nan 0.000 0.603 86 P HA 0.340 nan 4.420 nan 0.000 0.276 86 P C -0.335 176.877 177.300 -0.147 0.000 1.261 86 P CA 0.087 63.042 63.100 -0.242 0.000 0.800 86 P CB 0.591 31.888 31.700 -0.672 0.000 1.066 87 T N -4.164 110.333 114.554 -0.095 0.000 2.919 87 T HA 0.561 4.930 4.350 0.032 0.000 0.282 87 T C 1.332 175.998 174.700 -0.056 0.000 1.020 87 T CA -0.161 61.904 62.100 -0.059 0.000 0.994 87 T CB 0.513 69.366 68.868 -0.026 0.000 1.180 87 T HN 0.299 nan 8.240 nan 0.000 0.566 88 A N -0.242 122.562 122.820 -0.028 0.000 2.070 88 A HA -0.022 4.317 4.320 0.032 0.000 0.220 88 A C 1.974 179.558 177.584 -0.001 0.000 1.159 88 A CA 1.349 53.382 52.037 -0.007 0.000 0.656 88 A CB -0.942 18.056 19.000 -0.003 0.000 0.800 88 A HN 0.912 nan 8.150 nan 0.000 0.453 89 E N -0.350 119.846 120.200 -0.007 0.000 2.478 89 E HA 0.019 4.388 4.350 0.032 0.000 0.194 89 E C 1.694 178.308 176.600 0.022 0.000 1.045 89 E CA 0.477 56.878 56.400 0.003 0.000 0.868 89 E CB 0.129 29.827 29.700 -0.003 0.000 0.885 89 E HN 0.599 nan 8.360 nan 0.000 0.505 90 S N 0.720 116.429 115.700 0.016 0.000 2.362 90 S HA 0.073 4.563 4.470 0.032 0.000 0.221 90 S C 0.889 175.557 174.600 0.115 0.000 1.032 90 S CA 0.573 58.808 58.200 0.058 0.000 0.973 90 S CB 0.474 63.673 63.200 -0.001 0.000 0.849 90 S HN 0.194 nan 8.310 nan 0.000 0.465 91 I N -0.526 120.069 120.570 0.042 0.000 2.841 91 I HA 0.457 4.647 4.170 0.032 0.000 0.298 91 I C -2.254 173.895 176.117 0.053 0.000 1.304 91 I CA -1.043 60.276 61.300 0.032 0.000 1.019 91 I CB 2.222 40.175 38.000 -0.080 0.000 1.282 91 I HN 0.167 nan 8.210 nan 0.000 0.432 92 Y N 6.310 126.556 120.300 -0.090 0.000 2.386 92 Y HA 0.669 5.238 4.550 0.032 0.000 0.334 92 Y C -1.643 174.220 175.900 -0.062 0.000 1.002 92 Y CA -0.590 57.474 58.100 -0.060 0.000 1.068 92 Y CB 1.766 40.185 38.460 -0.069 0.000 1.203 92 Y HN 0.216 nan 8.280 nan 0.000 0.443 93 V N 7.181 126.776 119.914 -0.531 0.000 2.384 93 V HA 0.548 4.688 4.120 0.032 0.000 0.287 93 V C -0.601 175.286 176.094 -0.345 0.000 1.020 93 V CA -0.808 61.286 62.300 -0.343 0.000 0.850 93 V CB 1.443 33.105 31.823 -0.269 0.000 0.987 93 V HN 0.716 nan 8.190 nan 0.000 0.436 94 R N 3.642 124.087 120.500 -0.092 0.000 2.393 94 R HA 0.784 5.144 4.340 0.032 0.000 0.315 94 R C -0.562 175.836 176.300 0.164 0.000 0.952 94 R CA -0.203 55.957 56.100 0.101 0.000 0.842 94 R CB 1.495 31.963 30.300 0.280 0.000 1.163 94 R HN 0.845 nan 8.270 nan 0.000 0.450 95 A N 2.994 125.912 122.820 0.164 0.000 2.337 95 A HA 0.426 4.765 4.320 0.032 0.000 0.329 95 A C -0.374 177.300 177.584 0.150 0.000 1.146 95 A CA -0.613 51.458 52.037 0.055 0.000 0.800 95 A CB 1.643 20.640 19.000 -0.006 0.000 1.220 95 A HN 0.767 nan 8.150 nan 0.000 0.472 96 S N 2.279 117.900 115.700 -0.132 0.000 2.561 96 S HA 0.124 4.613 4.470 0.032 0.000 0.294 96 S C -1.089 173.573 174.600 0.103 0.000 1.294 96 S CA -0.225 58.011 58.200 0.061 0.000 1.055 96 S CB 0.392 63.502 63.200 -0.150 0.000 0.819 96 S HN 0.520 nan 8.310 nan 0.000 0.503 97 P HA 0.050 nan 4.420 nan 0.000 0.237 97 P C 0.066 177.338 177.300 -0.046 0.000 1.178 97 P CA 0.136 63.282 63.100 0.077 0.000 0.766 97 P CB -0.087 31.721 31.700 0.179 0.000 0.876 98 L N 0.883 122.112 121.223 0.010 0.000 2.483 98 L HA 0.022 4.381 4.340 0.032 0.000 0.276 98 L C 2.338 179.147 176.870 -0.101 0.000 1.213 98 L CA 0.662 55.489 54.840 -0.022 0.000 0.843 98 L CB -0.336 41.761 42.059 0.063 0.000 1.107 98 L HN -0.092 nan 8.230 nan 0.000 0.487 99 Q N 3.036 122.773 119.800 -0.105 0.000 2.112 99 Q HA -0.232 4.127 4.340 0.032 0.000 0.206 99 Q C 2.023 177.963 176.000 -0.101 0.000 0.987 99 Q CA 2.369 58.104 55.803 -0.113 0.000 0.858 99 Q CB 0.012 28.702 28.738 -0.079 0.000 0.905 99 Q HN 0.750 nan 8.270 nan 0.000 0.420 100 R N -0.413 120.018 120.500 -0.116 0.000 2.115 100 R HA -0.068 4.291 4.340 0.032 0.000 0.230 100 R C 2.184 178.419 176.300 -0.109 0.000 1.111 100 R CA 1.842 57.858 56.100 -0.140 0.000 0.976 100 R CB -0.930 29.186 30.300 -0.306 0.000 0.870 100 R HN 0.271 nan 8.270 nan 0.000 0.445 101 T N -0.981 113.492 114.554 -0.136 0.000 2.851 101 T HA 0.068 4.437 4.350 0.032 0.000 0.262 101 T C 1.966 176.590 174.700 -0.126 0.000 1.043 101 T CA 0.512 62.523 62.100 -0.149 0.000 1.140 101 T CB -0.150 68.556 68.868 -0.270 0.000 0.872 101 T HN 0.229 nan 8.240 nan 0.000 0.446 102 R N 1.550 121.967 120.500 -0.138 0.000 2.083 102 R HA 0.062 4.421 4.340 0.032 0.000 0.237 102 R C 2.980 179.237 176.300 -0.072 0.000 1.137 102 R CA 1.519 57.533 56.100 -0.143 0.000 0.951 102 R CB -0.787 29.337 30.300 -0.294 0.000 0.851 102 R HN 0.509 nan 8.270 nan 0.000 0.434 103 A N 0.228 123.025 122.820 -0.038 0.000 1.933 103 A HA -0.151 4.188 4.320 0.032 0.000 0.218 103 A C 2.157 179.747 177.584 0.010 0.000 1.175 103 A CA 1.942 54.018 52.037 0.064 0.000 0.628 103 A CB -0.763 18.304 19.000 0.113 0.000 0.814 103 A HN 0.315 nan 8.150 nan 0.000 0.444 104 T N 0.269 114.792 114.554 -0.052 0.000 2.777 104 T HA 0.004 4.374 4.350 0.032 0.000 0.266 104 T C 2.237 176.847 174.700 -0.150 0.000 1.040 104 T CA 1.460 63.488 62.100 -0.119 0.000 1.141 104 T CB -0.444 68.388 68.868 -0.061 0.000 0.868 104 T HN 0.601 nan 8.240 nan 0.000 0.444 105 A N 1.542 124.296 122.820 -0.110 0.000 1.883 105 A HA -0.219 4.120 4.320 0.032 0.000 0.217 105 A C 2.293 179.814 177.584 -0.105 0.000 1.186 105 A CA 1.746 53.718 52.037 -0.109 0.000 0.624 105 A CB -0.741 18.205 19.000 -0.089 0.000 0.822 105 A HN 0.551 nan 8.150 nan 0.000 0.444 106 Q N -0.759 119.001 119.800 -0.067 0.000 2.061 106 Q HA -0.151 4.208 4.340 0.032 0.000 0.204 106 Q C 2.453 178.403 176.000 -0.082 0.000 0.984 106 Q CA 1.525 57.321 55.803 -0.011 0.000 0.846 106 Q CB -0.429 28.377 28.738 0.112 0.000 0.902 106 Q HN 0.697 nan 8.270 nan 0.000 0.421 107 A N 0.774 123.369 122.820 -0.374 0.000 1.940 107 A HA -0.177 4.163 4.320 0.032 0.000 0.219 107 A C 2.065 179.467 177.584 -0.303 0.000 1.176 107 A CA 1.150 52.739 52.037 -0.746 0.000 0.631 107 A CB -0.669 17.557 19.000 -1.290 0.000 0.814 107 A HN 0.295 nan 8.150 nan 0.000 0.446 108 L N -0.169 120.935 121.223 -0.199 0.000 2.017 108 L HA -0.162 4.197 4.340 0.032 0.000 0.208 108 L C 2.640 179.488 176.870 -0.038 0.000 1.073 108 L CA 1.659 56.443 54.840 -0.094 0.000 0.745 108 L CB -0.448 41.567 42.059 -0.073 0.000 0.894 108 L HN 0.463 nan 8.230 nan 0.000 0.432 109 V N -4.507 115.397 119.914 -0.016 0.000 2.871 109 V HA -0.129 4.010 4.120 0.032 0.000 0.256 109 V C 2.025 178.217 176.094 0.164 0.000 1.082 109 V CA 1.450 63.831 62.300 0.135 0.000 1.105 109 V CB -0.479 31.433 31.823 0.148 0.000 0.713 109 V HN 0.317 nan 8.190 nan 0.000 0.473 110 D N 1.966 122.414 120.400 0.081 0.000 2.117 110 D HA -0.073 4.586 4.640 0.032 0.000 0.197 110 D C 2.140 178.483 176.300 0.072 0.000 0.987 110 D CA 2.034 56.096 54.000 0.102 0.000 0.829 110 D CB -0.476 40.407 40.800 0.140 0.000 0.961 110 D HN 0.494 nan 8.370 nan 0.000 0.460 111 G N 0.065 108.875 108.800 0.016 0.000 2.394 111 G HA2 -0.065 3.914 3.960 0.032 0.000 0.214 111 G HA3 -0.065 3.914 3.960 0.032 0.000 0.214 111 G C 1.702 176.573 174.900 -0.048 0.000 1.176 111 G CA 1.077 46.171 45.100 -0.010 0.000 0.786 111 G HN 0.396 nan 8.290 nan 0.000 0.533 112 A N -0.142 122.612 122.820 -0.110 0.000 1.969 112 A HA 0.316 4.656 4.320 0.032 0.000 0.218 112 A C 0.569 177.782 177.584 -0.619 0.000 1.169 112 A CA 0.574 52.388 52.037 -0.372 0.000 0.635 112 A CB -0.215 18.518 19.000 -0.445 0.000 0.810 112 A HN 0.291 nan 8.150 nan 0.000 0.445 113 F N -0.521 119.485 119.950 0.094 0.000 2.660 113 F HA 0.353 4.899 4.527 0.032 0.000 0.352 113 F C -2.816 173.016 175.800 0.054 0.000 1.257 113 F CA -2.999 55.047 58.000 0.076 0.000 1.200 113 F CB 0.828 39.867 39.000 0.064 0.000 1.473 113 F HN -0.105 nan 8.300 nan 0.000 0.561 114 P HA 0.139 nan 4.420 nan 0.000 0.262 114 P C 0.965 178.329 177.300 0.107 0.000 1.199 114 P CA 1.001 64.164 63.100 0.106 0.000 0.763 114 P CB 0.648 32.389 31.700 0.069 0.000 0.790 115 G N 2.491 111.347 108.800 0.094 0.000 2.155 115 G HA2 -0.338 3.641 3.960 0.032 0.000 0.257 115 G HA3 -0.338 3.641 3.960 0.032 0.000 0.257 115 G C 0.844 175.786 174.900 0.071 0.000 0.983 115 G CA 0.163 45.306 45.100 0.072 0.000 0.676 115 G HN 0.570 nan 8.290 nan 0.000 0.528 116 c N 0.665 119.323 118.600 0.096 0.000 2.626 116 c HA 0.513 5.102 4.570 0.032 0.000 0.266 116 c C 2.266 176.375 174.090 0.032 0.000 1.317 116 c CA 0.415 56.786 56.329 0.071 0.000 1.716 116 c CB -1.057 41.514 42.510 0.102 0.000 1.819 116 c HN 1.990 nan 8.230 nan 0.000 0.578 117 G N 1.652 110.474 108.800 0.037 0.000 2.356 117 G HA2 -0.219 3.760 3.960 0.032 0.000 0.296 117 G HA3 -0.219 3.760 3.960 0.032 0.000 0.296 117 G C 0.016 174.909 174.900 -0.012 0.000 1.022 117 G CA 0.367 45.476 45.100 0.014 0.000 0.961 117 G HN 0.444 nan 8.290 nan 0.000 0.510 118 V N 0.378 120.286 119.914 -0.011 0.000 2.508 118 V HA 0.562 4.701 4.120 0.032 0.000 0.281 118 V C 1.073 177.122 176.094 -0.076 0.000 1.041 118 V CA 0.038 62.299 62.300 -0.066 0.000 1.016 118 V CB 1.020 32.794 31.823 -0.083 0.000 0.984 118 V HN 1.002 nan 8.190 nan 0.000 0.478 119 A N 6.215 128.962 122.820 -0.122 0.000 2.286 119 A HA 0.849 5.189 4.320 0.032 0.000 0.286 119 A C -0.272 177.119 177.584 -0.322 0.000 1.097 119 A CA -0.501 51.417 52.037 -0.199 0.000 0.821 119 A CB 0.538 19.401 19.000 -0.228 0.000 1.076 119 A HN 0.961 nan 8.150 nan 0.000 0.490 120 I N -1.938 118.406 120.570 -0.378 0.000 3.023 120 I HA 0.691 4.880 4.170 0.032 0.000 0.312 120 I C -0.601 175.116 176.117 -0.666 0.000 1.056 120 I CA -0.762 60.292 61.300 -0.410 0.000 1.033 120 I CB 1.928 39.841 38.000 -0.145 0.000 1.233 120 I HN 0.599 nan 8.210 nan 0.000 0.462 121 H N 1.510 120.498 119.070 -0.135 0.000 2.717 121 H HA 0.562 5.138 4.556 0.032 0.000 0.366 121 H C -1.645 173.708 175.328 0.042 0.000 1.132 121 H CA -0.376 55.586 56.048 -0.143 0.000 1.180 121 H CB 2.009 31.640 29.762 -0.217 0.000 1.678 121 H HN 0.773 nan 8.280 nan 0.000 0.537 122 Y N -1.201 119.172 120.300 0.122 0.000 2.609 122 Y HA 0.651 5.220 4.550 0.031 0.000 0.336 122 Y C -0.594 175.381 175.900 0.127 0.000 1.129 122 Y CA -1.499 56.675 58.100 0.124 0.000 1.040 122 Y CB 0.474 38.982 38.460 0.081 0.000 1.310 122 Y HN 0.716 nan 8.280 nan 0.000 0.460 123 A N 2.083 125.072 122.820 0.282 0.000 2.520 123 A HA 0.141 4.480 4.320 0.032 0.000 0.235 123 A C 0.598 178.314 177.584 0.219 0.000 1.065 123 A CA -0.015 52.140 52.037 0.197 0.000 0.764 123 A CB -0.031 19.097 19.000 0.212 0.000 1.002 123 A HN 0.883 nan 8.150 nan 0.000 0.502 124 N N 1.575 120.348 118.700 0.121 0.000 2.188 124 N HA -0.077 4.683 4.740 0.032 0.000 0.184 124 N C 1.225 176.816 175.510 0.135 0.000 1.018 124 N CA 1.416 54.535 53.050 0.115 0.000 0.858 124 N CB -0.358 38.166 38.487 0.062 0.000 0.989 124 N HN 0.768 nan 8.380 nan 0.000 0.426 125 G N 0.305 109.181 108.800 0.127 0.000 2.509 125 G HA2 0.075 4.055 3.960 0.032 0.000 0.269 125 G HA3 0.075 4.055 3.960 0.032 0.000 0.269 125 G C 0.078 175.049 174.900 0.118 0.000 1.416 125 G CA -0.197 44.966 45.100 0.105 0.000 1.052 125 G HN -0.013 nan 8.290 nan 0.000 0.542 126 D N -0.092 120.358 120.400 0.084 0.000 2.340 126 D HA 0.350 5.010 4.640 0.032 0.000 0.220 126 D C 0.745 177.110 176.300 0.109 0.000 1.039 126 D CA 0.559 54.605 54.000 0.075 0.000 0.866 126 D CB 0.552 41.369 40.800 0.029 0.000 0.913 126 D HN 0.449 nan 8.370 nan 0.000 0.523 127 A N 0.648 123.560 122.820 0.153 0.000 2.375 127 A HA 0.360 4.699 4.320 0.032 0.000 0.295 127 A C -1.252 176.558 177.584 0.377 0.000 1.066 127 A CA -0.776 51.407 52.037 0.244 0.000 0.722 127 A CB 1.610 20.680 19.000 0.117 0.000 1.206 127 A HN -0.131 nan 8.150 nan 0.000 0.435 128 D N 4.316 124.928 120.400 0.353 0.000 2.233 128 D HA 0.362 5.022 4.640 0.032 0.000 0.240 128 D C -1.703 174.600 176.300 0.006 0.000 1.074 128 D CA -1.813 52.309 54.000 0.204 0.000 0.838 128 D CB 2.038 43.009 40.800 0.284 0.000 1.124 128 D HN 0.222 nan 8.370 nan 0.000 0.475 129 P HA -0.054 nan 4.420 nan 0.000 0.228 129 P C 1.613 178.587 177.300 -0.543 0.000 1.151 129 P CA 0.454 62.964 63.100 -0.983 0.000 0.770 129 P CB 0.539 31.543 31.700 -1.160 0.000 0.786 130 L N -2.623 118.265 121.223 -0.557 0.000 2.179 130 L HA -0.029 4.330 4.340 0.032 0.000 0.208 130 L C 2.033 178.617 176.870 -0.477 0.000 1.096 130 L CA 1.248 55.685 54.840 -0.671 0.000 0.779 130 L CB -0.438 40.916 42.059 -1.175 0.000 0.922 130 L HN -0.089 nan 8.230 nan 0.000 0.443 131 F N -1.537 118.449 119.950 0.059 0.000 2.537 131 F HA 0.135 4.682 4.527 0.033 0.000 0.275 131 F C 1.203 177.077 175.800 0.124 0.000 0.947 131 F CA -0.452 57.623 58.000 0.124 0.000 1.238 131 F CB -0.373 38.743 39.000 0.192 0.000 1.071 131 F HN -0.197 nan 8.300 nan 0.000 0.749 132 Q N 1.300 121.301 119.800 0.334 0.000 3.247 132 Q HA 0.140 4.499 4.340 0.032 0.000 0.326 132 Q C 1.322 177.506 176.000 0.307 0.000 1.402 132 Q CA 0.170 56.127 55.803 0.257 0.000 0.994 132 Q CB -0.307 28.577 28.738 0.243 0.000 1.647 132 Q HN 0.427 nan 8.270 nan 0.000 0.523 133 T N -3.219 111.462 114.554 0.212 0.000 2.962 133 T HA -0.173 4.196 4.350 0.032 0.000 0.270 133 T C 1.168 175.993 174.700 0.208 0.000 1.088 133 T CA 1.158 63.381 62.100 0.205 0.000 1.127 133 T CB -0.045 68.867 68.868 0.072 0.000 0.883 133 T HN 0.446 nan 8.240 nan 0.000 0.493 134 D N 1.124 121.596 120.400 0.120 0.000 2.378 134 D HA -0.067 4.592 4.640 0.032 0.000 0.222 134 D C 1.471 177.783 176.300 0.021 0.000 0.980 134 D CA 0.454 54.488 54.000 0.056 0.000 0.907 134 D CB -0.225 40.583 40.800 0.014 0.000 0.899 134 D HN 0.264 nan 8.370 nan 0.000 0.527 135 K N -0.198 120.210 120.400 0.012 0.000 2.387 135 K HA 0.175 4.515 4.320 0.032 0.000 0.198 135 K C -0.510 175.749 176.600 -0.569 0.000 1.022 135 K CA -0.191 55.938 56.287 -0.265 0.000 1.128 135 K CB 0.153 32.430 32.500 -0.372 0.000 0.853 135 K HN 0.195 nan 8.250 nan 0.000 0.523 136 F N -0.537 119.406 119.950 -0.010 0.000 2.557 136 F HA 0.322 4.866 4.527 0.028 0.000 0.316 136 F C 1.204 176.996 175.800 -0.014 0.000 1.141 136 F CA -0.934 57.058 58.000 -0.013 0.000 0.922 136 F CB 1.523 40.513 39.000 -0.018 0.000 1.194 136 F HN -0.170 nan 8.300 nan 0.000 0.443 137 A N 2.567 125.464 122.820 0.130 0.000 1.892 137 A HA -0.148 4.192 4.320 0.032 0.000 0.218 137 A C 2.254 179.879 177.584 0.069 0.000 1.188 137 A CA 2.366 54.446 52.037 0.071 0.000 0.631 137 A CB -1.004 18.025 19.000 0.048 0.000 0.822 137 A HN 0.906 nan 8.150 nan 0.000 0.447 138 A N -0.964 121.903 122.820 0.078 0.000 2.067 138 A HA 0.025 4.365 4.320 0.032 0.000 0.219 138 A C 1.962 179.561 177.584 0.026 0.000 1.158 138 A CA 2.117 54.178 52.037 0.041 0.000 0.661 138 A CB -0.780 18.235 19.000 0.025 0.000 0.801 138 A HN 0.932 nan 8.150 nan 0.000 0.452 139 T N -3.084 111.499 114.554 0.049 0.000 3.252 139 T HA 0.388 4.758 4.350 0.032 0.000 0.286 139 T C 0.138 174.852 174.700 0.022 0.000 1.013 139 T CA -0.428 61.683 62.100 0.019 0.000 0.914 139 T CB -0.049 68.826 68.868 0.012 0.000 1.131 139 T HN 0.434 nan 8.240 nan 0.000 0.529 140 Q N 2.277 122.094 119.800 0.028 0.000 2.222 140 Q HA 0.506 4.866 4.340 0.032 0.000 0.252 140 Q C 0.048 176.049 176.000 0.002 0.000 0.926 140 Q CA -0.792 55.022 55.803 0.018 0.000 0.899 140 Q CB 1.529 30.284 28.738 0.029 0.000 1.250 140 Q HN 0.523 nan 8.270 nan 0.000 0.441 141 T N -1.697 112.858 114.554 0.001 0.000 2.898 141 T HA 0.116 4.485 4.350 0.032 0.000 0.301 141 T C -0.232 174.550 174.700 0.138 0.000 1.049 141 T CA -0.873 61.265 62.100 0.063 0.000 1.095 141 T CB 0.830 69.761 68.868 0.105 0.000 0.976 141 T HN 0.546 nan 8.240 nan 0.000 0.539 142 D N 2.179 122.726 120.400 0.246 0.000 2.312 142 D HA 0.310 4.969 4.640 0.032 0.000 0.252 142 D C -1.524 174.840 176.300 0.106 0.000 1.150 142 D CA -2.224 51.862 54.000 0.142 0.000 0.870 142 D CB 1.245 42.117 40.800 0.120 0.000 1.153 142 D HN 0.152 nan 8.370 nan 0.000 0.457 143 P HA -0.164 nan 4.420 nan 0.000 0.216 143 P C 0.838 178.140 177.300 0.003 0.000 1.153 143 P CA 1.531 64.649 63.100 0.030 0.000 0.858 143 P CB 0.090 31.799 31.700 0.014 0.000 0.789 144 A N -0.261 122.550 122.820 -0.015 0.000 1.898 144 A HA -0.175 4.165 4.320 0.032 0.000 0.216 144 A C 2.300 179.828 177.584 -0.094 0.000 1.181 144 A CA 1.317 53.328 52.037 -0.043 0.000 0.620 144 A CB -0.984 17.992 19.000 -0.040 0.000 0.819 144 A HN 0.034 nan 8.150 nan 0.000 0.442 145 R N -0.886 119.525 120.500 -0.149 0.000 2.096 145 R HA -0.157 4.203 4.340 0.032 0.000 0.235 145 R C 2.524 178.579 176.300 -0.410 0.000 1.127 145 R CA 1.597 57.473 56.100 -0.374 0.000 0.968 145 R CB -0.293 29.647 30.300 -0.600 0.000 0.861 145 R HN 0.779 nan 8.270 nan 0.000 0.440 146 Q N 0.674 120.404 119.800 -0.116 0.000 2.046 146 Q HA -0.166 4.194 4.340 0.032 0.000 0.200 146 Q C 2.102 178.105 176.000 0.005 0.000 0.975 146 Q CA 1.158 57.007 55.803 0.077 0.000 0.836 146 Q CB -0.025 28.825 28.738 0.186 0.000 0.896 146 Q HN 0.160 nan 8.270 nan 0.000 0.428 147 L N 0.711 121.923 121.223 -0.019 0.000 2.012 147 L HA -0.143 4.216 4.340 0.032 0.000 0.210 147 L C 2.201 179.049 176.870 -0.037 0.000 1.073 147 L CA 2.400 57.227 54.840 -0.022 0.000 0.748 147 L CB -1.064 40.981 42.059 -0.022 0.000 0.891 147 L HN 0.270 nan 8.230 nan 0.000 0.431 148 A N -0.646 122.133 122.820 -0.069 0.000 1.902 148 A HA -0.093 4.246 4.320 0.032 0.000 0.217 148 A C 2.453 180.000 177.584 -0.062 0.000 1.181 148 A CA 1.917 53.912 52.037 -0.071 0.000 0.623 148 A CB -1.181 17.761 19.000 -0.097 0.000 0.818 148 A HN 0.596 nan 8.150 nan 0.000 0.443 149 A N -0.585 122.186 122.820 -0.082 0.000 1.877 149 A HA -0.015 4.325 4.320 0.032 0.000 0.216 149 A C 2.251 179.839 177.584 0.007 0.000 1.186 149 A CA 1.878 53.896 52.037 -0.031 0.000 0.620 149 A CB -0.950 18.057 19.000 0.012 0.000 0.822 149 A HN 0.391 nan 8.150 nan 0.000 0.443 150 V N 0.033 119.953 119.914 0.011 0.000 2.307 150 V HA -0.267 3.872 4.120 0.032 0.000 0.245 150 V C 2.446 178.543 176.094 0.005 0.000 1.045 150 V CA 2.358 64.664 62.300 0.009 0.000 1.024 150 V CB -0.722 31.103 31.823 0.003 0.000 0.651 150 V HN 0.546 nan 8.190 nan 0.000 0.449 151 K N -0.048 120.352 120.400 -0.001 0.000 2.044 151 K HA -0.271 4.068 4.320 0.032 0.000 0.210 151 K C 2.261 178.865 176.600 0.006 0.000 1.049 151 K CA 2.025 58.314 56.287 0.003 0.000 0.927 151 K CB -0.250 32.247 32.500 -0.004 0.000 0.713 151 K HN 0.580 nan 8.250 nan 0.000 0.443 152 E N 1.261 121.461 120.200 -0.001 0.000 2.077 152 E HA -0.243 4.126 4.350 0.032 0.000 0.193 152 E C 2.018 178.625 176.600 0.011 0.000 0.989 152 E CA 1.341 57.742 56.400 0.002 0.000 0.800 152 E CB 0.118 29.814 29.700 -0.006 0.000 0.746 152 E HN 0.161 nan 8.360 nan 0.000 0.452 153 K N -0.198 120.211 120.400 0.015 0.000 2.116 153 K HA -0.031 4.308 4.320 0.032 0.000 0.203 153 K C 2.076 178.692 176.600 0.026 0.000 1.052 153 K CA 0.845 57.144 56.287 0.020 0.000 0.952 153 K CB -0.091 32.421 32.500 0.020 0.000 0.729 153 K HN 0.148 nan 8.250 nan 0.000 0.446 154 A N 0.933 123.770 122.820 0.028 0.000 1.902 154 A HA 0.007 4.346 4.320 0.032 0.000 0.217 154 A C 1.476 179.091 177.584 0.051 0.000 1.181 154 A CA 1.884 53.948 52.037 0.044 0.000 0.623 154 A CB -1.240 17.786 19.000 0.043 0.000 0.818 154 A HN 0.591 nan 8.150 nan 0.000 0.443 155 G N -0.417 108.406 108.800 0.037 0.000 2.611 155 G HA2 -0.353 3.626 3.960 0.032 0.000 0.301 155 G HA3 -0.353 3.626 3.960 0.032 0.000 0.301 155 G C 0.026 174.950 174.900 0.041 0.000 1.233 155 G CA 0.485 45.605 45.100 0.033 0.000 0.993 155 G HN 0.733 nan 8.290 nan 0.000 0.553 156 D N 1.461 121.883 120.400 0.038 0.000 2.383 156 D HA 0.357 5.016 4.640 0.032 0.000 0.245 156 D C 1.799 178.132 176.300 0.055 0.000 1.263 156 D CA -0.068 53.953 54.000 0.036 0.000 0.936 156 D CB 0.180 40.992 40.800 0.021 0.000 1.053 156 D HN 0.361 nan 8.370 nan 0.000 0.507 157 L N 3.022 124.294 121.223 0.081 0.000 2.217 157 L HA -0.082 4.277 4.340 0.032 0.000 0.211 157 L C 2.415 179.327 176.870 0.070 0.000 1.107 157 L CA 0.844 55.772 54.840 0.146 0.000 0.783 157 L CB -0.124 42.062 42.059 0.211 0.000 0.919 157 L HN 0.427 nan 8.230 nan 0.000 0.442 158 A N -0.612 122.213 122.820 0.008 0.000 1.902 158 A HA -0.274 4.066 4.320 0.032 0.000 0.217 158 A C 2.265 179.791 177.584 -0.097 0.000 1.181 158 A CA 1.677 53.671 52.037 -0.071 0.000 0.623 158 A CB -0.447 18.526 19.000 -0.045 0.000 0.818 158 A HN 0.459 nan 8.150 nan 0.000 0.443 159 Q N -0.696 119.079 119.800 -0.042 0.000 2.079 159 Q HA -0.151 4.208 4.340 0.032 0.000 0.200 159 Q C 2.346 178.323 176.000 -0.039 0.000 0.974 159 Q CA 1.252 57.033 55.803 -0.037 0.000 0.840 159 Q CB -0.073 28.661 28.738 -0.007 0.000 0.898 159 Q HN 0.668 nan 8.270 nan 0.000 0.430 160 R N -0.161 120.342 120.500 0.004 0.000 2.091 160 R HA -0.152 4.207 4.340 0.032 0.000 0.238 160 R C 2.442 178.692 176.300 -0.082 0.000 1.136 160 R CA 1.563 57.700 56.100 0.063 0.000 0.959 160 R CB -0.249 30.188 30.300 0.227 0.000 0.856 160 R HN 0.163 nan 8.270 nan 0.000 0.437 161 R N 0.499 120.758 120.500 -0.403 0.000 2.075 161 R HA -0.178 4.181 4.340 0.032 0.000 0.232 161 R C 2.261 178.275 176.300 -0.477 0.000 1.126 161 R CA 1.580 57.076 56.100 -1.006 0.000 0.963 161 R CB -0.028 29.460 30.300 -1.353 0.000 0.858 161 R HN 0.030 nan 8.270 nan 0.000 0.435 162 Q N 0.426 120.058 119.800 -0.280 0.000 2.119 162 Q HA -0.028 4.331 4.340 0.032 0.000 0.201 162 Q C 1.740 177.683 176.000 -0.095 0.000 0.972 162 Q CA 2.039 57.747 55.803 -0.159 0.000 0.847 162 Q CB -0.282 28.390 28.738 -0.110 0.000 0.903 162 Q HN 0.434 nan 8.270 nan 0.000 0.433 163 A N -0.421 122.357 122.820 -0.070 0.000 2.019 163 A HA -0.048 4.291 4.320 0.032 0.000 0.219 163 A C 1.665 179.251 177.584 0.003 0.000 1.164 163 A CA 1.073 53.099 52.037 -0.019 0.000 0.644 163 A CB -0.327 18.677 19.000 0.007 0.000 0.805 163 A HN 0.414 nan 8.150 nan 0.000 0.449 164 L N -1.073 120.149 121.223 -0.002 0.000 2.700 164 L HA 0.206 4.566 4.340 0.032 0.000 0.234 164 L C 2.395 179.291 176.870 0.043 0.000 1.156 164 L CA 0.295 55.171 54.840 0.060 0.000 0.946 164 L CB 0.047 42.210 42.059 0.173 0.000 1.216 164 L HN 0.370 nan 8.230 nan 0.000 0.493 165 A N 1.271 124.084 122.820 -0.011 0.000 1.917 165 A HA -0.140 4.199 4.320 0.032 0.000 0.219 165 A C -0.210 177.392 177.584 0.030 0.000 1.182 165 A CA 1.748 53.782 52.037 -0.006 0.000 0.633 165 A CB -1.521 17.459 19.000 -0.033 0.000 0.819 165 A HN 0.280 nan 8.150 nan 0.000 0.448 166 P HA -0.083 nan 4.420 nan 0.000 0.217 166 P C 1.434 178.765 177.300 0.052 0.000 1.150 166 P CA 1.769 64.887 63.100 0.030 0.000 0.832 166 P CB -0.232 31.481 31.700 0.022 0.000 0.787 167 T N -0.481 114.118 114.554 0.075 0.000 2.777 167 T HA -0.065 4.305 4.350 0.032 0.000 0.266 167 T C 1.778 176.568 174.700 0.149 0.000 1.040 167 T CA 0.996 63.159 62.100 0.105 0.000 1.141 167 T CB -0.895 68.045 68.868 0.120 0.000 0.868 167 T HN 0.059 nan 8.240 nan 0.000 0.444 168 I N 1.209 121.888 120.570 0.181 0.000 2.208 168 I HA -0.232 3.957 4.170 0.032 0.000 0.245 168 I C 2.811 179.048 176.117 0.200 0.000 1.097 168 I CA 1.254 62.719 61.300 0.274 0.000 1.363 168 I CB -0.360 37.810 38.000 0.284 0.000 1.051 168 I HN 0.193 nan 8.210 nan 0.000 0.413 169 Q N 1.330 121.183 119.800 0.090 0.000 2.084 169 Q HA -0.154 4.205 4.340 0.032 0.000 0.202 169 Q C 2.113 178.110 176.000 -0.006 0.000 0.978 169 Q CA 1.761 57.566 55.803 0.004 0.000 0.844 169 Q CB -0.408 28.328 28.738 -0.003 0.000 0.898 169 Q HN 0.495 nan 8.270 nan 0.000 0.426 170 L N -0.240 121.006 121.223 0.038 0.000 2.042 170 L HA -0.184 4.175 4.340 0.032 0.000 0.210 170 L C 2.279 179.189 176.870 0.068 0.000 1.076 170 L CA 0.900 55.764 54.840 0.040 0.000 0.749 170 L CB -0.641 41.447 42.059 0.048 0.000 0.893 170 L HN 0.312 nan 8.230 nan 0.000 0.432 171 L N 0.294 121.599 121.223 0.137 0.000 2.017 171 L HA -0.221 4.138 4.340 0.032 0.000 0.208 171 L C 2.572 179.524 176.870 0.137 0.000 1.073 171 L CA 1.823 56.799 54.840 0.227 0.000 0.745 171 L CB -0.612 41.678 42.059 0.385 0.000 0.894 171 L HN 0.123 nan 8.230 nan 0.000 0.432 172 K N -0.892 119.419 120.400 -0.148 0.000 2.063 172 K HA -0.250 4.089 4.320 0.032 0.000 0.208 172 K C 2.109 178.540 176.600 -0.281 0.000 1.048 172 K CA 1.990 57.878 56.287 -0.665 0.000 0.928 172 K CB -0.156 31.765 32.500 -0.965 0.000 0.713 172 K HN 0.517 nan 8.250 nan 0.000 0.442 173 Q N -0.486 119.226 119.800 -0.146 0.000 2.135 173 Q HA -0.162 4.198 4.340 0.032 0.000 0.204 173 Q C 2.034 178.022 176.000 -0.020 0.000 0.981 173 Q CA 1.628 57.385 55.803 -0.076 0.000 0.856 173 Q CB -0.116 28.598 28.738 -0.040 0.000 0.902 173 Q HN 0.434 nan 8.270 nan 0.000 0.425 174 A N 0.218 123.060 122.820 0.036 0.000 1.930 174 A HA -0.076 4.263 4.320 0.032 0.000 0.215 174 A C 2.087 179.766 177.584 0.158 0.000 1.176 174 A CA 1.501 53.601 52.037 0.106 0.000 0.632 174 A CB -0.161 18.921 19.000 0.137 0.000 0.819 174 A HN 0.318 nan 8.150 nan 0.000 0.445 175 V N -4.628 115.368 119.914 0.137 0.000 3.635 175 V HA 0.225 4.365 4.120 0.032 0.000 0.266 175 V C 0.659 176.703 176.094 -0.084 0.000 1.316 175 V CA -0.361 62.034 62.300 0.157 0.000 1.060 175 V CB -0.991 31.096 31.823 0.439 0.000 0.820 175 V HN 0.358 nan 8.190 nan 0.000 0.447 176 c N 2.185 120.729 118.600 -0.094 0.000 2.388 176 c HA 0.532 5.121 4.570 0.032 0.000 0.362 176 c C 0.463 174.426 174.090 -0.211 0.000 1.266 176 c CA -0.444 55.805 56.329 -0.134 0.000 2.028 176 c CB 0.283 42.707 42.510 -0.144 0.000 2.440 176 c HN 0.585 nan 8.230 nan 0.000 0.547 177 Q N 1.715 121.377 119.800 -0.229 0.000 2.313 177 Q HA 0.423 4.782 4.340 0.032 0.000 0.266 177 Q C 0.307 176.228 176.000 -0.133 0.000 0.989 177 Q CA -0.107 55.566 55.803 -0.216 0.000 0.890 177 Q CB 0.692 29.306 28.738 -0.207 0.000 1.200 177 Q HN 0.896 nan 8.270 nan 0.000 0.396 178 A N 3.236 125.988 122.820 -0.115 0.000 2.540 178 A HA -0.033 4.306 4.320 0.032 0.000 0.239 178 A C 0.211 177.756 177.584 -0.064 0.000 1.061 178 A CA 0.041 52.030 52.037 -0.080 0.000 0.758 178 A CB 0.089 19.050 19.000 -0.066 0.000 0.991 178 A HN 0.964 nan 8.150 nan 0.000 0.502 179 D N -0.397 119.974 120.400 -0.049 0.000 2.945 179 D HA -0.132 4.527 4.640 0.032 0.000 0.225 179 D C -0.225 176.056 176.300 -0.031 0.000 1.158 179 D CA 1.914 55.893 54.000 -0.035 0.000 0.805 179 D CB -0.998 39.783 40.800 -0.031 0.000 1.098 179 D HN 0.598 nan 8.370 nan 0.000 0.426 180 K N -0.257 120.123 120.400 -0.034 0.000 2.443 180 K HA 0.585 4.924 4.320 0.032 0.000 0.251 180 K C -2.467 174.130 176.600 -0.004 0.000 0.972 180 K CA -1.387 54.886 56.287 -0.023 0.000 0.833 180 K CB 1.501 33.977 32.500 -0.040 0.000 1.317 180 K HN -0.231 nan 8.250 nan 0.000 0.441 181 P HA 0.192 nan 4.420 nan 0.000 0.271 181 P C -0.880 176.461 177.300 0.068 0.000 1.218 181 P CA -0.496 62.628 63.100 0.040 0.000 0.780 181 P CB 0.592 32.317 31.700 0.041 0.000 0.901 182 c N 4.765 123.436 118.600 0.118 0.000 3.164 182 c HA 0.299 4.888 4.570 0.032 0.000 0.250 182 c C -1.362 172.884 174.090 0.260 0.000 1.151 182 c CA -1.633 54.827 56.329 0.217 0.000 1.449 182 c CB -0.330 42.341 42.510 0.268 0.000 1.825 182 c HN 0.530 nan 8.230 nan 0.000 0.478 183 P HA -0.189 nan 4.420 nan 0.000 0.217 183 P C 1.517 178.867 177.300 0.082 0.000 1.162 183 P CA 1.444 64.606 63.100 0.103 0.000 0.901 183 P CB 0.128 31.868 31.700 0.067 0.000 0.793 184 I N -2.103 118.473 120.570 0.010 0.000 2.423 184 I HA -0.206 3.983 4.170 0.032 0.000 0.254 184 I C 1.706 177.710 176.117 -0.187 0.000 1.151 184 I CA 1.414 62.622 61.300 -0.153 0.000 1.421 184 I CB -0.625 37.187 38.000 -0.313 0.000 1.079 184 I HN -0.192 nan 8.210 nan 0.000 0.431 185 F N 0.059 120.074 119.950 0.109 0.000 2.661 185 F HA -0.037 4.510 4.527 0.033 0.000 0.298 185 F C 1.761 177.608 175.800 0.077 0.000 1.137 185 F CA 0.617 58.680 58.000 0.106 0.000 1.454 185 F CB -0.388 38.662 39.000 0.085 0.000 1.103 185 F HN 0.096 nan 8.300 nan 0.000 0.577 186 D N -0.496 120.013 120.400 0.182 0.000 2.340 186 D HA 0.008 4.668 4.640 0.032 0.000 0.217 186 D C 0.876 177.227 176.300 0.085 0.000 1.081 186 D CA 0.447 54.516 54.000 0.116 0.000 0.842 186 D CB -0.096 40.763 40.800 0.097 0.000 0.934 186 D HN 0.140 nan 8.370 nan 0.000 0.511 187 T N -0.277 114.335 114.554 0.096 0.000 2.767 187 T HA 0.466 4.835 4.350 0.032 0.000 0.284 187 T C -2.796 171.998 174.700 0.156 0.000 0.973 187 T CA -2.090 60.074 62.100 0.106 0.000 0.996 187 T CB 2.206 71.129 68.868 0.092 0.000 0.927 187 T HN -0.308 nan 8.240 nan 0.000 0.456 188 P HA 0.137 nan 4.420 nan 0.000 0.268 188 P C -0.714 176.760 177.300 0.288 0.000 1.208 188 P CA -0.338 62.825 63.100 0.104 0.000 0.777 188 P CB 0.312 32.050 31.700 0.064 0.000 0.875 189 W N 3.782 125.081 121.300 -0.002 0.000 2.335 189 W HA 0.383 5.063 4.660 0.032 0.000 0.306 189 W C 0.505 177.020 176.519 -0.007 0.000 1.216 189 W CA 0.009 57.349 57.345 -0.007 0.000 1.237 189 W CB -0.179 29.280 29.460 -0.003 0.000 1.243 189 W HN 0.250 nan 8.180 nan 0.000 0.493 190 R N 1.255 121.862 120.500 0.178 0.000 2.725 190 R HA 0.554 4.913 4.340 0.032 0.000 0.277 190 R C -0.846 175.477 176.300 0.038 0.000 0.987 190 R CA -1.180 54.976 56.100 0.093 0.000 0.901 190 R CB 2.061 32.400 30.300 0.066 0.000 1.207 190 R HN 0.050 nan 8.270 nan 0.000 0.463 191 V N 1.673 121.602 119.914 0.026 0.000 2.655 191 V HA 0.070 4.209 4.120 0.032 0.000 0.300 191 V C 0.321 176.411 176.094 -0.007 0.000 1.044 191 V CA 0.390 62.690 62.300 0.000 0.000 1.095 191 V CB 0.783 32.607 31.823 0.002 0.000 0.952 191 V HN 0.751 nan 8.190 nan 0.000 0.485 192 E N 3.867 124.053 120.200 -0.022 0.000 2.272 192 E HA 0.520 4.889 4.350 0.032 0.000 0.269 192 E C -1.090 175.494 176.600 -0.026 0.000 0.877 192 E CA -0.732 55.654 56.400 -0.023 0.000 0.755 192 E CB 1.958 31.639 29.700 -0.031 0.000 1.192 192 E HN 0.735 nan 8.360 nan 0.000 0.422 193 Q N 2.944 122.732 119.800 -0.021 0.000 2.292 193 Q HA 0.331 4.690 4.340 0.032 0.000 0.270 193 Q C -0.954 175.035 176.000 -0.019 0.000 1.024 193 Q CA -0.660 55.131 55.803 -0.020 0.000 0.768 193 Q CB 1.643 30.372 28.738 -0.014 0.000 1.250 193 Q HN 0.693 nan 8.270 nan 0.000 0.447 194 S N 2.454 118.140 115.700 -0.023 0.000 2.617 194 S HA 0.105 4.594 4.470 0.032 0.000 0.259 194 S C 0.950 175.539 174.600 -0.018 0.000 1.301 194 S CA 0.089 58.275 58.200 -0.023 0.000 0.984 194 S CB 0.921 64.104 63.200 -0.028 0.000 0.954 194 S HN 0.858 nan 8.310 nan 0.000 0.572 195 K N 0.206 120.595 120.400 -0.018 0.000 2.148 195 K HA -0.088 4.252 4.320 0.032 0.000 0.204 195 K C 1.824 178.415 176.600 -0.015 0.000 1.050 195 K CA 1.559 57.837 56.287 -0.015 0.000 0.942 195 K CB -0.592 31.899 32.500 -0.015 0.000 0.724 195 K HN 0.640 nan 8.250 nan 0.000 0.446 196 S N -0.478 115.211 115.700 -0.018 0.000 2.603 196 S HA 0.210 4.699 4.470 0.032 0.000 0.220 196 S C 1.363 175.955 174.600 -0.014 0.000 0.967 196 S CA 0.113 58.302 58.200 -0.018 0.000 0.920 196 S CB 0.064 63.249 63.200 -0.025 0.000 0.773 196 S HN 0.677 nan 8.310 nan 0.000 0.529 197 G N 0.689 109.483 108.800 -0.011 0.000 2.179 197 G HA2 -0.202 3.777 3.960 0.032 0.000 0.220 197 G HA3 -0.202 3.777 3.960 0.032 0.000 0.220 197 G C -0.168 174.729 174.900 -0.004 0.000 0.990 197 G CA -0.303 44.795 45.100 -0.003 0.000 0.646 197 G HN 0.532 nan 8.290 nan 0.000 0.517 198 K N 1.756 122.146 120.400 -0.017 0.000 2.312 198 K HA 0.462 4.801 4.320 0.032 0.000 0.287 198 K C -0.091 176.491 176.600 -0.030 0.000 1.062 198 K CA 0.230 56.501 56.287 -0.027 0.000 0.934 198 K CB 0.735 33.211 32.500 -0.039 0.000 1.027 198 K HN 0.165 nan 8.250 nan 0.000 0.478 199 T N 2.084 116.620 114.554 -0.030 0.000 2.795 199 T HA 0.335 4.704 4.350 0.032 0.000 0.282 199 T C 0.121 174.786 174.700 -0.057 0.000 0.980 199 T CA -0.817 61.263 62.100 -0.034 0.000 1.012 199 T CB 1.293 70.152 68.868 -0.016 0.000 0.936 199 T HN 0.689 nan 8.240 nan 0.000 0.457 200 T N -0.357 114.158 114.554 -0.066 0.000 2.865 200 T HA 0.726 5.095 4.350 0.032 0.000 0.294 200 T C -0.926 173.714 174.700 -0.100 0.000 1.119 200 T CA -1.031 61.012 62.100 -0.095 0.000 1.007 200 T CB 1.174 69.981 68.868 -0.101 0.000 1.225 200 T HN 0.327 nan 8.240 nan 0.000 0.515 201 I N 2.923 123.404 120.570 -0.148 0.000 2.362 201 I HA 0.339 4.528 4.170 0.032 0.000 0.289 201 I C 1.027 177.015 176.117 -0.216 0.000 0.994 201 I CA -0.614 60.581 61.300 -0.173 0.000 1.158 201 I CB 1.185 39.034 38.000 -0.252 0.000 1.315 201 I HN 1.018 nan 8.210 nan 0.000 0.451 202 S N 4.040 119.664 115.700 -0.127 0.000 2.560 202 S HA 0.468 4.957 4.470 0.032 0.000 0.284 202 S C 1.170 175.671 174.600 -0.165 0.000 1.327 202 S CA 0.292 58.433 58.200 -0.098 0.000 1.055 202 S CB 1.294 64.489 63.200 -0.008 0.000 0.868 202 S HN 1.230 nan 8.310 nan 0.000 0.506 203 G N 2.353 111.070 108.800 -0.140 0.000 5.155 203 G HA2 -0.366 3.613 3.960 0.032 0.000 0.239 203 G HA3 -0.366 3.613 3.960 0.032 0.000 0.239 203 G C 0.706 175.377 174.900 -0.381 0.000 1.409 203 G CA 0.573 45.598 45.100 -0.125 0.000 0.927 203 G HN 1.307 nan 8.290 nan 0.000 0.710 204 L N 1.661 122.291 121.223 -0.989 0.000 2.013 204 L HA 0.037 4.396 4.340 0.032 0.000 0.212 204 L C 2.850 179.430 176.870 -0.483 0.000 1.073 204 L CA 3.543 57.758 54.840 -1.042 0.000 0.753 204 L CB -0.866 40.236 42.059 -1.596 0.000 0.890 204 L HN 0.492 nan 8.230 nan 0.000 0.432 205 S N -1.196 114.274 115.700 -0.383 0.000 2.382 205 S HA -0.131 4.358 4.470 0.032 0.000 0.228 205 S C 1.931 176.425 174.600 -0.176 0.000 1.027 205 S CA 1.337 59.394 58.200 -0.239 0.000 0.991 205 S CB -0.430 62.650 63.200 -0.201 0.000 0.823 205 S HN 0.373 nan 8.310 nan 0.000 0.469 206 V N 2.070 121.878 119.914 -0.177 0.000 2.453 206 V HA -0.105 4.034 4.120 0.032 0.000 0.247 206 V C 2.195 178.219 176.094 -0.117 0.000 1.048 206 V CA 1.378 63.593 62.300 -0.141 0.000 1.049 206 V CB -0.641 31.100 31.823 -0.137 0.000 0.672 206 V HN 0.476 nan 8.190 nan 0.000 0.457 207 M N 0.053 119.577 119.600 -0.126 0.000 2.108 207 M HA -0.184 4.316 4.480 0.032 0.000 0.261 207 M C 2.409 178.714 176.300 0.009 0.000 1.066 207 M CA 2.161 57.433 55.300 -0.047 0.000 1.107 207 M CB -0.616 31.968 32.600 -0.026 0.000 1.356 207 M HN 0.411 nan 8.290 nan 0.000 0.406 208 A N 0.846 123.645 122.820 -0.036 0.000 1.902 208 A HA -0.182 4.157 4.320 0.032 0.000 0.217 208 A C 1.839 179.444 177.584 0.034 0.000 1.181 208 A CA 1.857 53.903 52.037 0.016 0.000 0.623 208 A CB -0.785 18.211 19.000 -0.006 0.000 0.818 208 A HN 0.478 nan 8.150 nan 0.000 0.443 209 N N -0.299 118.389 118.700 -0.020 0.000 2.120 209 N HA -0.134 4.625 4.740 0.032 0.000 0.188 209 N C 1.736 177.231 175.510 -0.026 0.000 1.024 209 N CA 1.708 54.735 53.050 -0.037 0.000 0.852 209 N CB -0.454 37.970 38.487 -0.104 0.000 1.003 209 N HN 0.568 nan 8.380 nan 0.000 0.424 210 M N 0.011 119.608 119.600 -0.005 0.000 2.132 210 M HA -0.095 4.404 4.480 0.032 0.000 0.263 210 M C 2.043 178.488 176.300 0.242 0.000 1.065 210 M CA 1.029 56.386 55.300 0.094 0.000 1.122 210 M CB -0.118 32.620 32.600 0.229 0.000 1.365 210 M HN -0.089 nan 8.290 nan 0.000 0.411 211 V N 0.142 120.173 119.914 0.196 0.000 2.307 211 V HA -0.243 3.896 4.120 0.032 0.000 0.245 211 V C 2.224 178.436 176.094 0.197 0.000 1.045 211 V CA 2.138 64.560 62.300 0.204 0.000 1.024 211 V CB -0.693 31.229 31.823 0.164 0.000 0.651 211 V HN 0.442 nan 8.190 nan 0.000 0.449 212 E N 0.554 120.852 120.200 0.163 0.000 2.085 212 E HA -0.208 4.161 4.350 0.032 0.000 0.194 212 E C 2.156 178.877 176.600 0.203 0.000 0.994 212 E CA 2.175 58.676 56.400 0.169 0.000 0.801 212 E CB -0.500 29.285 29.700 0.141 0.000 0.743 212 E HN 0.591 nan 8.360 nan 0.000 0.453 213 T N 0.751 115.424 114.554 0.197 0.000 2.746 213 T HA -0.121 4.248 4.350 0.032 0.000 0.267 213 T C 1.817 176.763 174.700 0.409 0.000 1.039 213 T CA 1.422 63.688 62.100 0.275 0.000 1.142 213 T CB -0.242 68.744 68.868 0.198 0.000 0.866 213 T HN 0.130 nan 8.240 nan 0.000 0.444 214 L N 0.532 121.991 121.223 0.392 0.000 2.056 214 L HA -0.018 4.341 4.340 0.032 0.000 0.207 214 L C 2.984 180.044 176.870 0.316 0.000 1.078 214 L CA 1.026 56.073 54.840 0.346 0.000 0.749 214 L CB -0.515 41.725 42.059 0.302 0.000 0.901 214 L HN 0.094 nan 8.230 nan 0.000 0.433 215 R N 1.138 121.809 120.500 0.285 0.000 2.091 215 R HA -0.164 4.195 4.340 0.032 0.000 0.238 215 R C 2.149 178.658 176.300 0.349 0.000 1.136 215 R CA 1.685 57.960 56.100 0.292 0.000 0.959 215 R CB -0.575 29.875 30.300 0.249 0.000 0.856 215 R HN 0.364 nan 8.270 nan 0.000 0.437 216 L N -0.355 121.075 121.223 0.345 0.000 2.093 216 L HA -0.062 4.298 4.340 0.032 0.000 0.208 216 L C 2.619 179.763 176.870 0.458 0.000 1.085 216 L CA 1.393 56.470 54.840 0.396 0.000 0.755 216 L CB -0.731 41.553 42.059 0.375 0.000 0.904 216 L HN 0.369 nan 8.230 nan 0.000 0.435 217 G N -0.831 108.230 108.800 0.435 0.000 2.408 217 G HA2 -0.277 3.703 3.960 0.032 0.000 0.217 217 G HA3 -0.277 3.703 3.960 0.032 0.000 0.217 217 G C 1.394 176.289 174.900 -0.007 0.000 1.150 217 G CA 0.173 45.334 45.100 0.100 0.000 0.776 217 G HN 0.466 nan 8.290 nan 0.000 0.542 218 W N 1.818 123.122 121.300 0.006 0.000 2.354 218 W HA -0.137 4.542 4.660 0.032 0.000 0.315 218 W C 2.290 178.795 176.519 -0.024 0.000 1.206 218 W CA 1.737 59.071 57.345 -0.019 0.000 1.290 218 W CB -0.546 28.932 29.460 0.030 0.000 1.152 218 W HN 0.287 nan 8.180 nan 0.000 0.489 219 S N 0.524 116.352 115.700 0.212 0.000 2.399 219 S HA -0.261 4.228 4.470 0.032 0.000 0.231 219 S C 1.390 175.954 174.600 -0.059 0.000 1.022 219 S CA 1.891 60.186 58.200 0.159 0.000 0.983 219 S CB -0.419 62.955 63.200 0.289 0.000 0.803 219 S HN 0.317 nan 8.310 nan 0.000 0.480 220 E N 1.938 122.022 120.200 -0.192 0.000 2.347 220 E HA -0.098 4.271 4.350 0.032 0.000 0.196 220 E C 0.589 176.596 176.600 -0.990 0.000 1.008 220 E CA 0.486 56.574 56.400 -0.520 0.000 0.852 220 E CB -0.280 29.216 29.700 -0.340 0.000 0.783 220 E HN 0.340 nan 8.360 nan 0.000 0.505 221 N N -0.533 117.737 118.700 -0.716 0.000 2.780 221 N HA -0.185 4.575 4.740 0.032 0.000 0.248 221 N C -1.195 174.014 175.510 -0.501 0.000 1.102 221 N CA 0.588 53.277 53.050 -0.602 0.000 0.697 221 N CB -1.746 36.461 38.487 -0.466 0.000 1.028 221 N HN 0.257 nan 8.380 nan 0.000 0.554 222 L N 0.107 121.016 121.223 -0.524 0.000 2.483 222 L HA 0.210 4.569 4.340 0.032 0.000 0.276 222 L C -1.225 175.426 176.870 -0.366 0.000 1.213 222 L CA -1.269 53.283 54.840 -0.481 0.000 0.843 222 L CB -0.016 41.697 42.059 -0.577 0.000 1.107 222 L HN 0.112 nan 8.230 nan 0.000 0.487 223 P HA -0.050 nan 4.420 nan 0.000 0.264 223 P C 0.832 178.004 177.300 -0.213 0.000 1.183 223 P CA 0.124 63.090 63.100 -0.223 0.000 0.763 223 P CB 0.451 32.040 31.700 -0.184 0.000 0.807 224 L N 2.088 123.216 121.223 -0.157 0.000 2.129 224 L HA -0.248 4.112 4.340 0.032 0.000 0.212 224 L C 2.301 179.098 176.870 -0.122 0.000 1.087 224 L CA 2.253 57.031 54.840 -0.103 0.000 0.757 224 L CB -1.076 40.963 42.059 -0.034 0.000 0.896 224 L HN 0.473 nan 8.230 nan 0.000 0.434 225 S N -0.700 114.927 115.700 -0.122 0.000 2.442 225 S HA -0.228 4.261 4.470 0.032 0.000 0.236 225 S C 1.674 176.130 174.600 -0.240 0.000 1.007 225 S CA 1.034 59.160 58.200 -0.122 0.000 0.965 225 S CB -0.218 62.934 63.200 -0.080 0.000 0.773 225 S HN 0.583 nan 8.310 nan 0.000 0.504 226 Q N -0.516 119.110 119.800 -0.291 0.000 2.247 226 Q HA 0.383 4.742 4.340 0.032 0.000 0.211 226 Q C 1.450 177.165 176.000 -0.474 0.000 0.861 226 Q CA -0.149 55.420 55.803 -0.390 0.000 0.949 226 Q CB 0.260 28.809 28.738 -0.315 0.000 1.115 226 Q HN 0.471 nan 8.270 nan 0.000 0.507 227 L N 0.041 121.027 121.223 -0.395 0.000 2.056 227 L HA 0.250 4.610 4.340 0.032 0.000 0.202 227 L C 0.594 177.188 176.870 -0.459 0.000 1.086 227 L CA 1.752 56.406 54.840 -0.311 0.000 0.758 227 L CB -0.065 41.919 42.059 -0.125 0.000 0.912 227 L HN -0.030 nan 8.230 nan 0.000 0.446 228 A N -2.305 120.292 122.820 -0.372 0.000 3.176 228 A HA 0.309 4.648 4.320 0.032 0.000 0.265 228 A C -0.738 176.851 177.584 0.008 0.000 0.936 228 A CA -0.422 51.420 52.037 -0.324 0.000 1.033 228 A CB -0.679 18.319 19.000 -0.003 0.000 1.158 228 A HN 0.499 nan 8.150 nan 0.000 0.485 229 W N -0.354 120.866 121.300 -0.134 0.000 5.538 229 W HA -0.288 4.391 4.660 0.032 0.000 0.377 229 W C 1.193 177.674 176.519 -0.064 0.000 1.406 229 W CA 1.221 58.505 57.345 -0.102 0.000 0.940 229 W CB -2.079 27.310 29.460 -0.118 0.000 2.536 229 W HN 1.693 nan 8.180 nan 0.000 1.504 230 G N -1.066 107.761 108.800 0.043 0.000 2.179 230 G HA2 -0.395 3.585 3.960 0.032 0.000 0.260 230 G HA3 -0.395 3.585 3.960 0.032 0.000 0.260 230 G C 1.238 176.174 174.900 0.061 0.000 0.977 230 G CA 0.775 45.900 45.100 0.042 0.000 0.641 230 G HN 0.298 nan 8.290 nan 0.000 0.533 231 K N -0.303 120.148 120.400 0.086 0.000 2.296 231 K HA 0.246 4.585 4.320 0.032 0.000 0.200 231 K C 1.098 177.735 176.600 0.061 0.000 1.048 231 K CA 0.550 56.882 56.287 0.076 0.000 0.966 231 K CB 0.466 33.026 32.500 0.099 0.000 0.754 231 K HN 0.535 nan 8.250 nan 0.000 0.466 232 I N 0.378 120.990 120.570 0.070 0.000 2.389 232 I HA 0.149 4.339 4.170 0.032 0.000 0.288 232 I C 0.376 176.578 176.117 0.143 0.000 0.999 232 I CA -0.338 61.007 61.300 0.075 0.000 1.129 232 I CB 1.962 40.009 38.000 0.078 0.000 1.288 232 I HN -0.124 nan 8.210 nan 0.000 0.444 233 A N 5.642 128.538 122.820 0.126 0.000 2.427 233 A HA 0.251 4.591 4.320 0.032 0.000 0.225 233 A C 0.229 177.972 177.584 0.265 0.000 1.257 233 A CA 0.003 52.166 52.037 0.210 0.000 0.985 233 A CB 0.456 19.522 19.000 0.110 0.000 1.136 233 A HN 0.716 nan 8.150 nan 0.000 0.538 234 Q N -2.533 117.268 119.800 0.002 0.000 2.495 234 Q HA 0.773 5.133 4.340 0.032 0.000 0.287 234 Q C 0.487 176.035 176.000 -0.754 0.000 1.078 234 Q CA -0.350 55.356 55.803 -0.161 0.000 0.793 234 Q CB 1.727 30.439 28.738 -0.043 0.000 1.459 234 Q HN 0.149 nan 8.270 nan 0.000 0.422 235 A N 1.272 123.625 122.820 -0.778 0.000 1.972 235 A HA -0.204 4.135 4.320 0.032 0.000 0.219 235 A C 2.094 179.350 177.584 -0.547 0.000 1.169 235 A CA 2.223 53.691 52.037 -0.947 0.000 0.635 235 A CB -1.015 17.730 19.000 -0.425 0.000 0.810 235 A HN 0.907 nan 8.150 nan 0.000 0.446 236 S N -0.379 115.126 115.700 -0.324 0.000 2.419 236 S HA -0.259 4.230 4.470 0.032 0.000 0.233 236 S C 1.821 176.305 174.600 -0.194 0.000 1.016 236 S CA 1.471 59.545 58.200 -0.209 0.000 0.974 236 S CB -0.525 62.599 63.200 -0.127 0.000 0.786 236 S HN 0.708 nan 8.310 nan 0.000 0.492 237 Q N 0.041 119.702 119.800 -0.232 0.000 2.230 237 Q HA 0.085 4.444 4.340 0.032 0.000 0.202 237 Q C 1.942 177.849 176.000 -0.154 0.000 0.963 237 Q CA 0.923 56.631 55.803 -0.159 0.000 0.866 237 Q CB -0.186 28.474 28.738 -0.130 0.000 0.931 237 Q HN 0.512 nan 8.270 nan 0.000 0.452 238 I N 0.303 120.710 120.570 -0.273 0.000 2.233 238 I HA -0.180 4.009 4.170 0.032 0.000 0.243 238 I C 2.091 178.144 176.117 -0.106 0.000 1.093 238 I CA 1.352 62.538 61.300 -0.189 0.000 1.380 238 I CB -1.312 36.493 38.000 -0.325 0.000 1.067 238 I HN 0.169 nan 8.210 nan 0.000 0.413 239 T N 1.712 116.170 114.554 -0.160 0.000 2.699 239 T HA -0.189 4.181 4.350 0.032 0.000 0.268 239 T C 1.962 176.642 174.700 -0.033 0.000 1.036 239 T CA 1.727 63.769 62.100 -0.098 0.000 1.147 239 T CB -0.345 68.439 68.868 -0.140 0.000 0.862 239 T HN 0.461 nan 8.240 nan 0.000 0.446 240 A N 0.649 123.446 122.820 -0.040 0.000 2.070 240 A HA 0.092 4.432 4.320 0.032 0.000 0.220 240 A C 2.165 179.769 177.584 0.033 0.000 1.159 240 A CA 0.972 53.007 52.037 -0.004 0.000 0.656 240 A CB -0.609 18.384 19.000 -0.012 0.000 0.800 240 A HN 0.524 nan 8.150 nan 0.000 0.453 241 L N -1.012 120.237 121.223 0.043 0.000 2.375 241 L HA 0.067 4.426 4.340 0.032 0.000 0.215 241 L C 2.062 178.990 176.870 0.096 0.000 1.108 241 L CA 0.122 55.014 54.840 0.086 0.000 0.830 241 L CB -0.312 41.810 42.059 0.105 0.000 0.959 241 L HN 0.323 nan 8.230 nan 0.000 0.457 242 L N 0.239 121.511 121.223 0.081 0.000 2.191 242 L HA -0.139 4.220 4.340 0.032 0.000 0.212 242 L C -0.327 176.589 176.870 0.076 0.000 1.103 242 L CA 1.032 55.925 54.840 0.088 0.000 0.769 242 L CB -1.722 40.400 42.059 0.104 0.000 0.908 242 L HN 0.211 nan 8.230 nan 0.000 0.438 243 P HA -0.207 nan 4.420 nan 0.000 0.218 243 P C 1.857 179.213 177.300 0.092 0.000 1.146 243 P CA 1.397 64.541 63.100 0.073 0.000 0.813 243 P CB 0.075 31.821 31.700 0.077 0.000 0.778 244 L N -1.997 119.293 121.223 0.113 0.000 2.093 244 L HA -0.146 4.213 4.340 0.032 0.000 0.208 244 L C 2.267 179.185 176.870 0.080 0.000 1.085 244 L CA 0.836 55.747 54.840 0.118 0.000 0.755 244 L CB -0.807 41.338 42.059 0.143 0.000 0.904 244 L HN 0.008 nan 8.230 nan 0.000 0.435 245 L N -0.537 120.741 121.223 0.091 0.000 2.027 245 L HA -0.174 4.186 4.340 0.032 0.000 0.206 245 L C 2.495 179.437 176.870 0.121 0.000 1.074 245 L CA 2.039 56.949 54.840 0.116 0.000 0.745 245 L CB -0.834 41.276 42.059 0.085 0.000 0.898 245 L HN 0.152 nan 8.230 nan 0.000 0.433 246 T N -0.816 113.759 114.554 0.035 0.000 2.684 246 T HA -0.255 4.115 4.350 0.032 0.000 0.267 246 T C 1.742 176.478 174.700 0.061 0.000 1.036 246 T CA 1.690 63.793 62.100 0.005 0.000 1.148 246 T CB -0.188 68.663 68.868 -0.028 0.000 0.863 246 T HN 0.344 nan 8.240 nan 0.000 0.436 247 E N 1.278 121.515 120.200 0.062 0.000 2.058 247 E HA -0.161 4.208 4.350 0.032 0.000 0.194 247 E C 2.084 178.695 176.600 0.019 0.000 0.997 247 E CA 1.391 57.823 56.400 0.053 0.000 0.801 247 E CB -0.354 29.394 29.700 0.081 0.000 0.746 247 E HN 0.387 nan 8.360 nan 0.000 0.450 248 N N -1.343 117.363 118.700 0.009 0.000 2.188 248 N HA -0.153 4.606 4.740 0.032 0.000 0.184 248 N C 1.415 176.908 175.510 -0.030 0.000 1.018 248 N CA 1.166 54.184 53.050 -0.053 0.000 0.858 248 N CB -0.247 38.195 38.487 -0.074 0.000 0.989 248 N HN 0.212 nan 8.380 nan 0.000 0.426 249 Y N 0.918 121.174 120.300 -0.073 0.000 2.181 249 Y HA -0.129 4.440 4.550 0.032 0.000 0.288 249 Y C 1.983 177.840 175.900 -0.072 0.000 1.146 249 Y CA 1.419 59.476 58.100 -0.072 0.000 1.164 249 Y CB -0.328 38.081 38.460 -0.085 0.000 0.982 249 Y HN 0.127 nan 8.280 nan 0.000 0.515 250 D N -0.199 120.251 120.400 0.083 0.000 2.158 250 D HA -0.157 4.502 4.640 0.032 0.000 0.197 250 D C 1.583 177.884 176.300 0.001 0.000 0.995 250 D CA 1.385 55.399 54.000 0.024 0.000 0.846 250 D CB -0.239 40.572 40.800 0.019 0.000 0.941 250 D HN 0.317 nan 8.370 nan 0.000 0.456 251 L N -0.136 121.076 121.223 -0.018 0.000 2.628 251 L HA 0.145 4.504 4.340 0.032 0.000 0.229 251 L C 1.422 178.256 176.870 -0.059 0.000 1.137 251 L CA -0.064 54.757 54.840 -0.032 0.000 0.909 251 L CB 0.092 42.127 42.059 -0.041 0.000 1.137 251 L HN 0.014 nan 8.230 nan 0.000 0.470 252 S N -1.964 113.684 115.700 -0.086 0.000 3.669 252 S HA 0.052 4.541 4.470 0.032 0.000 0.171 252 S C 1.173 175.708 174.600 -0.109 0.000 0.855 252 S CA -0.086 58.043 58.200 -0.118 0.000 1.037 252 S CB -0.107 62.976 63.200 -0.195 0.000 1.477 252 S HN 0.182 nan 8.310 nan 0.000 0.854 253 N N 2.255 120.848 118.700 -0.178 0.000 2.289 253 N HA 0.018 4.777 4.740 0.032 0.000 0.184 253 N C 0.247 175.734 175.510 -0.038 0.000 1.016 253 N CA 1.289 54.267 53.050 -0.119 0.000 0.872 253 N CB -0.108 38.279 38.487 -0.166 0.000 0.973 253 N HN 0.450 nan 8.380 nan 0.000 0.433 254 D N 0.284 120.673 120.400 -0.018 0.000 2.340 254 D HA 0.069 4.729 4.640 0.032 0.000 0.217 254 D C -0.266 176.032 176.300 -0.003 0.000 1.081 254 D CA 0.096 54.093 54.000 -0.004 0.000 0.842 254 D CB 0.433 41.233 40.800 0.000 0.000 0.934 254 D HN -0.028 nan 8.370 nan 0.000 0.511 255 V N 2.412 122.326 119.914 -0.000 0.000 2.485 255 V HA -0.085 4.054 4.120 0.032 0.000 0.287 255 V C 1.742 177.856 176.094 0.034 0.000 1.022 255 V CA -0.158 62.157 62.300 0.025 0.000 1.067 255 V CB 1.188 33.034 31.823 0.039 0.000 0.967 255 V HN 0.038 nan 8.190 nan 0.000 0.479 256 L N 5.939 127.191 121.223 0.048 0.000 2.013 256 L HA -0.195 4.164 4.340 0.032 0.000 0.212 256 L C 1.990 178.893 176.870 0.055 0.000 1.073 256 L CA 2.343 57.211 54.840 0.046 0.000 0.753 256 L CB -0.994 41.098 42.059 0.055 0.000 0.890 256 L HN 0.786 nan 8.230 nan 0.000 0.432 257 Y N 0.056 120.355 120.300 -0.002 0.000 2.128 257 Y HA -0.299 4.252 4.550 0.002 0.000 0.284 257 Y C 2.407 178.305 175.900 -0.003 0.000 1.154 257 Y CA 2.550 60.649 58.100 -0.002 0.000 1.149 257 Y CB -0.902 37.556 38.460 -0.003 0.000 0.976 257 Y HN 0.254 nan 8.280 nan 0.000 0.505 258 T N 0.791 115.263 114.554 -0.137 0.000 2.708 258 T HA -0.198 4.171 4.350 0.032 0.000 0.266 258 T C 2.122 176.709 174.700 -0.188 0.000 1.037 258 T CA 1.646 63.627 62.100 -0.198 0.000 1.146 258 T CB -0.847 67.998 68.868 -0.039 0.000 0.865 258 T HN 0.508 nan 8.240 nan 0.000 0.435 259 A N 1.200 123.956 122.820 -0.106 0.000 1.930 259 A HA -0.141 4.199 4.320 0.032 0.000 0.217 259 A C 2.296 179.824 177.584 -0.093 0.000 1.175 259 A CA 1.402 53.397 52.037 -0.070 0.000 0.627 259 A CB -0.586 18.397 19.000 -0.029 0.000 0.815 259 A HN 0.539 nan 8.150 nan 0.000 0.443 260 Q N -0.517 119.205 119.800 -0.131 0.000 2.046 260 Q HA -0.155 4.204 4.340 0.032 0.000 0.200 260 Q C 1.972 177.872 176.000 -0.166 0.000 0.975 260 Q CA 1.367 57.096 55.803 -0.124 0.000 0.836 260 Q CB -0.138 28.537 28.738 -0.105 0.000 0.896 260 Q HN 0.393 nan 8.270 nan 0.000 0.428 261 K N 0.599 120.821 120.400 -0.296 0.000 2.025 261 K HA -0.083 4.256 4.320 0.032 0.000 0.207 261 K C 1.853 178.371 176.600 -0.138 0.000 1.049 261 K CA 1.313 57.449 56.287 -0.252 0.000 0.933 261 K CB -0.093 32.166 32.500 -0.402 0.000 0.714 261 K HN 0.136 nan 8.250 nan 0.000 0.438 262 R N -0.959 119.467 120.500 -0.123 0.000 2.334 262 R HA 0.106 4.465 4.340 0.032 0.000 0.212 262 R C 1.746 178.031 176.300 -0.026 0.000 0.897 262 R CA 0.444 56.511 56.100 -0.056 0.000 1.056 262 R CB 0.568 30.841 30.300 -0.045 0.000 1.046 262 R HN 0.221 nan 8.270 nan 0.000 0.513 263 G N -1.039 107.739 108.800 -0.037 0.000 2.833 263 G HA2 -0.041 3.938 3.960 0.032 0.000 0.214 263 G HA3 -0.041 3.938 3.960 0.032 0.000 0.214 263 G C 1.073 175.961 174.900 -0.020 0.000 1.075 263 G CA -0.168 44.928 45.100 -0.008 0.000 0.799 263 G HN 0.061 nan 8.290 nan 0.000 0.541 264 S N 0.355 116.031 115.700 -0.041 0.000 2.383 264 S HA -0.139 4.350 4.470 0.032 0.000 0.229 264 S C 2.356 176.928 174.600 -0.048 0.000 1.030 264 S CA 1.214 59.389 58.200 -0.042 0.000 1.002 264 S CB -0.164 63.008 63.200 -0.047 0.000 0.829 264 S HN 0.191 nan 8.310 nan 0.000 0.467 265 V N 1.479 121.356 119.914 -0.063 0.000 2.427 265 V HA -0.087 4.053 4.120 0.032 0.000 0.248 265 V C 1.980 178.021 176.094 -0.089 0.000 1.051 265 V CA 1.495 63.741 62.300 -0.089 0.000 1.048 265 V CB -0.252 31.494 31.823 -0.129 0.000 0.666 265 V HN 0.436 nan 8.190 nan 0.000 0.456 266 L N -0.404 120.781 121.223 -0.064 0.000 2.068 266 L HA 0.034 4.393 4.340 0.032 0.000 0.204 266 L C 2.156 179.022 176.870 -0.008 0.000 1.076 266 L CA 2.222 57.039 54.840 -0.038 0.000 0.753 266 L CB -0.839 41.237 42.059 0.028 0.000 0.910 266 L HN 0.372 nan 8.230 nan 0.000 0.439 267 L N 0.252 121.473 121.223 -0.004 0.000 2.046 267 L HA -0.218 4.141 4.340 0.032 0.000 0.208 267 L C 2.262 179.115 176.870 -0.028 0.000 1.077 267 L CA 2.150 56.985 54.840 -0.009 0.000 0.747 267 L CB -1.163 40.887 42.059 -0.014 0.000 0.896 267 L HN 0.528 nan 8.230 nan 0.000 0.432 268 N N -0.264 118.414 118.700 -0.037 0.000 2.104 268 N HA -0.202 4.557 4.740 0.032 0.000 0.190 268 N C 1.802 177.289 175.510 -0.038 0.000 1.024 268 N CA 1.803 54.828 53.050 -0.042 0.000 0.853 268 N CB -0.287 38.172 38.487 -0.046 0.000 1.008 268 N HN 0.501 nan 8.380 nan 0.000 0.424 269 A N 0.108 122.902 122.820 -0.043 0.000 1.930 269 A HA -0.091 4.249 4.320 0.032 0.000 0.217 269 A C 2.267 179.843 177.584 -0.012 0.000 1.175 269 A CA 1.367 53.380 52.037 -0.040 0.000 0.627 269 A CB -0.515 18.446 19.000 -0.064 0.000 0.815 269 A HN 0.409 nan 8.150 nan 0.000 0.443 270 M N -0.659 118.941 119.600 -0.001 0.000 2.099 270 M HA -0.065 4.434 4.480 0.032 0.000 0.262 270 M C 2.066 178.368 176.300 0.003 0.000 1.067 270 M CA 1.341 56.651 55.300 0.017 0.000 1.124 270 M CB -0.457 32.157 32.600 0.024 0.000 1.353 270 M HN 0.354 nan 8.290 nan 0.000 0.410 271 L N -0.323 120.886 121.223 -0.023 0.000 2.093 271 L HA -0.218 4.142 4.340 0.032 0.000 0.208 271 L C 1.898 178.769 176.870 0.002 0.000 1.085 271 L CA 0.874 55.691 54.840 -0.038 0.000 0.755 271 L CB -0.798 41.216 42.059 -0.074 0.000 0.904 271 L HN 0.255 nan 8.230 nan 0.000 0.435 272 D N 0.236 120.637 120.400 0.001 0.000 2.144 272 D HA -0.125 4.535 4.640 0.032 0.000 0.199 272 D C 2.158 178.475 176.300 0.029 0.000 0.984 272 D CA 1.438 55.446 54.000 0.014 0.000 0.834 272 D CB -0.252 40.543 40.800 -0.009 0.000 0.955 272 D HN 0.318 nan 8.370 nan 0.000 0.465 273 G N 0.166 108.982 108.800 0.026 0.000 2.443 273 G HA2 -0.157 3.823 3.960 0.032 0.000 0.219 273 G HA3 -0.157 3.823 3.960 0.032 0.000 0.219 273 G C 1.580 176.516 174.900 0.060 0.000 1.131 273 G CA 0.286 45.407 45.100 0.034 0.000 0.775 273 G HN 0.285 nan 8.290 nan 0.000 0.547 274 V N -0.056 119.912 119.914 0.090 0.000 3.406 274 V HA 0.247 4.387 4.120 0.032 0.000 0.263 274 V C 1.062 177.306 176.094 0.249 0.000 1.172 274 V CA 0.361 62.749 62.300 0.147 0.000 1.140 274 V CB -0.313 31.599 31.823 0.149 0.000 0.784 274 V HN 0.208 nan 8.190 nan 0.000 0.467 275 K N 1.459 121.998 120.400 0.231 0.000 2.154 275 K HA 0.317 4.656 4.320 0.032 0.000 0.264 275 K C -2.381 174.243 176.600 0.040 0.000 1.008 275 K CA -1.626 54.795 56.287 0.224 0.000 0.937 275 K CB 0.342 32.963 32.500 0.202 0.000 1.002 275 K HN 0.112 nan 8.250 nan 0.000 0.469 276 P HA -0.064 nan 4.420 nan 0.000 0.269 276 P C -0.662 176.621 177.300 -0.028 0.000 1.217 276 P CA 0.327 63.390 63.100 -0.062 0.000 0.783 276 P CB 0.396 32.037 31.700 -0.099 0.000 0.898 277 E N -2.942 117.239 120.200 -0.032 0.000 3.070 277 E HA -0.215 4.154 4.350 0.032 0.000 0.285 277 E C 0.143 176.728 176.600 -0.025 0.000 0.972 277 E CA 1.098 57.482 56.400 -0.027 0.000 0.915 277 E CB -2.234 27.452 29.700 -0.023 0.000 1.466 277 E HN 0.631 nan 8.360 nan 0.000 0.432 278 A N 0.541 123.348 122.820 -0.022 0.000 2.425 278 A HA 0.415 4.754 4.320 0.032 0.000 0.242 278 A C 0.538 178.093 177.584 -0.049 0.000 1.077 278 A CA 0.244 52.266 52.037 -0.025 0.000 0.781 278 A CB 0.613 19.607 19.000 -0.010 0.000 1.020 278 A HN 0.080 nan 8.150 nan 0.000 0.494 279 S N 3.244 118.904 115.700 -0.067 0.000 2.433 279 S HA 0.583 5.072 4.470 0.032 0.000 0.310 279 S C -2.324 172.188 174.600 -0.147 0.000 1.097 279 S CA -0.825 57.311 58.200 -0.106 0.000 1.103 279 S CB 1.138 64.274 63.200 -0.107 0.000 0.992 279 S HN 0.720 nan 8.310 nan 0.000 0.469 280 P HA 0.168 nan 4.420 nan 0.000 0.276 280 P C -0.825 176.413 177.300 -0.103 0.000 1.252 280 P CA -0.743 62.240 63.100 -0.194 0.000 0.802 280 P CB 0.535 32.043 31.700 -0.320 0.000 1.035 281 N N 0.794 119.446 118.700 -0.081 0.000 2.508 281 N HA 0.262 5.021 4.740 0.032 0.000 0.253 281 N C -0.445 175.049 175.510 -0.026 0.000 1.145 281 N CA -0.413 52.608 53.050 -0.047 0.000 0.973 281 N CB -0.030 38.431 38.487 -0.044 0.000 1.305 281 N HN 0.215 nan 8.380 nan 0.000 0.506 282 V N 1.431 121.343 119.914 -0.003 0.000 3.078 282 V HA 0.526 4.665 4.120 0.032 0.000 0.311 282 V C 0.860 176.983 176.094 0.049 0.000 1.138 282 V CA -1.037 61.283 62.300 0.034 0.000 1.007 282 V CB 2.018 33.884 31.823 0.072 0.000 1.045 282 V HN 0.355 nan 8.190 nan 0.000 0.432 283 R N 0.412 120.955 120.500 0.072 0.000 2.161 283 R HA 0.133 4.492 4.340 0.032 0.000 0.213 283 R C -0.221 176.146 176.300 0.113 0.000 1.055 283 R CA 0.859 56.987 56.100 0.048 0.000 0.996 283 R CB 0.004 30.325 30.300 0.034 0.000 0.901 283 R HN 0.836 nan 8.270 nan 0.000 0.456 284 W N 0.922 122.197 121.300 -0.041 0.000 2.756 284 W HA 0.366 5.045 4.660 0.031 0.000 0.333 284 W C -1.742 174.802 176.519 0.042 0.000 1.025 284 W CA -2.294 55.029 57.345 -0.036 0.000 1.246 284 W CB 0.558 30.011 29.460 -0.011 0.000 1.358 284 W HN -0.200 nan 8.180 nan 0.000 0.444 285 L N 8.055 129.467 121.223 0.315 0.000 2.265 285 L HA 0.588 4.947 4.340 0.032 0.000 0.289 285 L C -1.478 175.474 176.870 0.137 0.000 1.033 285 L CA -0.627 54.313 54.840 0.167 0.000 0.814 285 L CB 1.073 43.226 42.059 0.157 0.000 1.203 285 L HN 0.333 nan 8.230 nan 0.000 0.423 286 L N 6.601 127.792 121.223 -0.053 0.000 2.319 286 L HA 0.603 4.962 4.340 0.032 0.000 0.281 286 L C -1.472 175.404 176.870 0.010 0.000 1.005 286 L CA -0.206 54.586 54.840 -0.081 0.000 0.828 286 L CB 1.238 43.038 42.059 -0.432 0.000 1.227 286 L HN 0.552 nan 8.230 nan 0.000 0.415 287 L N 5.960 127.235 121.223 0.087 0.000 2.322 287 L HA 0.705 5.064 4.340 0.032 0.000 0.281 287 L C -0.866 176.009 176.870 0.008 0.000 1.014 287 L CA -0.973 53.950 54.840 0.138 0.000 0.815 287 L CB 1.967 44.192 42.059 0.276 0.000 1.247 287 L HN 0.272 nan 8.230 nan 0.000 0.421 288 V N 2.407 122.247 119.914 -0.124 0.000 2.407 288 V HA 0.847 4.987 4.120 0.032 0.000 0.291 288 V C 0.115 175.893 176.094 -0.526 0.000 1.018 288 V CA -0.091 62.068 62.300 -0.235 0.000 0.842 288 V CB 1.065 32.788 31.823 -0.166 0.000 0.996 288 V HN 1.029 nan 8.190 nan 0.000 0.426 289 A N 4.018 126.519 122.820 -0.532 0.000 4.367 289 A HA 0.783 5.122 4.320 0.032 0.000 0.174 289 A C -0.739 176.480 177.584 -0.608 0.000 0.690 289 A CA -0.420 51.153 52.037 -0.774 0.000 0.856 289 A CB 1.131 19.595 19.000 -0.894 0.000 1.848 289 A HN 0.709 nan 8.150 nan 0.000 0.887 290 H N 0.084 119.113 119.070 -0.068 0.000 2.771 290 H HA 0.283 4.858 4.556 0.032 0.000 0.367 290 H C -0.166 175.174 175.328 0.019 0.000 1.172 290 H CA 0.187 56.246 56.048 0.018 0.000 1.186 290 H CB 1.431 31.246 29.762 0.090 0.000 1.790 290 H HN 0.762 nan 8.280 nan 0.000 0.556 291 D N -0.118 120.367 120.400 0.141 0.000 2.149 291 D HA -0.201 4.459 4.640 0.032 0.000 0.198 291 D C 1.711 178.157 176.300 0.244 0.000 0.990 291 D CA 1.931 56.035 54.000 0.174 0.000 0.839 291 D CB -0.815 40.108 40.800 0.206 0.000 0.948 291 D HN 0.640 nan 8.370 nan 0.000 0.460 292 T N -1.289 113.390 114.554 0.208 0.000 2.720 292 T HA -0.244 4.125 4.350 0.032 0.000 0.268 292 T C 1.696 176.480 174.700 0.139 0.000 1.037 292 T CA 1.702 63.876 62.100 0.124 0.000 1.144 292 T CB -0.937 67.957 68.868 0.043 0.000 0.864 292 T HN 0.238 nan 8.240 nan 0.000 0.444 293 N N 1.395 120.204 118.700 0.182 0.000 2.084 293 N HA 0.106 4.865 4.740 0.032 0.000 0.190 293 N C 1.925 177.536 175.510 0.170 0.000 1.030 293 N CA 1.401 54.565 53.050 0.191 0.000 0.849 293 N CB -0.434 38.213 38.487 0.268 0.000 1.012 293 N HN 0.368 nan 8.380 nan 0.000 0.423 294 I N 0.919 121.594 120.570 0.174 0.000 2.226 294 I HA -0.270 3.919 4.170 0.032 0.000 0.245 294 I C 2.399 178.615 176.117 0.165 0.000 1.100 294 I CA 0.936 62.346 61.300 0.185 0.000 1.374 294 I CB -0.379 37.747 38.000 0.210 0.000 1.057 294 I HN 0.194 nan 8.210 nan 0.000 0.413 295 A N 0.706 123.621 122.820 0.158 0.000 1.902 295 A HA -0.226 4.113 4.320 0.032 0.000 0.217 295 A C 2.358 179.982 177.584 0.067 0.000 1.181 295 A CA 1.715 53.822 52.037 0.116 0.000 0.623 295 A CB -0.573 18.590 19.000 0.271 0.000 0.818 295 A HN 0.346 nan 8.150 nan 0.000 0.443 296 M N -0.885 118.759 119.600 0.074 0.000 2.132 296 M HA -0.113 4.386 4.480 0.032 0.000 0.263 296 M C 2.123 178.451 176.300 0.046 0.000 1.065 296 M CA 1.265 56.589 55.300 0.040 0.000 1.122 296 M CB -0.485 32.133 32.600 0.030 0.000 1.365 296 M HN 0.246 nan 8.290 nan 0.000 0.411 297 V N 1.225 121.185 119.914 0.077 0.000 2.261 297 V HA -0.287 3.853 4.120 0.032 0.000 0.246 297 V C 2.431 178.580 176.094 0.091 0.000 1.047 297 V CA 2.405 64.753 62.300 0.081 0.000 1.015 297 V CB -0.829 31.060 31.823 0.109 0.000 0.642 297 V HN 0.535 nan 8.190 nan 0.000 0.446 298 R N 0.356 120.929 120.500 0.122 0.000 2.120 298 R HA -0.107 4.252 4.340 0.032 0.000 0.234 298 R C 1.963 178.301 176.300 0.062 0.000 1.123 298 R CA 1.977 58.165 56.100 0.146 0.000 0.975 298 R CB -1.716 28.648 30.300 0.105 0.000 0.866 298 R HN 0.382 nan 8.270 nan 0.000 0.446 299 T N 1.484 116.045 114.554 0.011 0.000 2.777 299 T HA 0.050 4.419 4.350 0.032 0.000 0.266 299 T C 1.693 176.410 174.700 0.029 0.000 1.040 299 T CA 1.486 63.588 62.100 0.002 0.000 1.141 299 T CB -0.208 68.654 68.868 -0.009 0.000 0.868 299 T HN 0.128 nan 8.240 nan 0.000 0.444 300 L N 0.338 121.576 121.223 0.026 0.000 2.083 300 L HA -0.050 4.309 4.340 0.032 0.000 0.209 300 L C 2.505 179.389 176.870 0.023 0.000 1.083 300 L CA 1.246 56.097 54.840 0.018 0.000 0.752 300 L CB -0.583 41.477 42.059 0.003 0.000 0.899 300 L HN 0.322 nan 8.230 nan 0.000 0.433 301 M N -0.720 118.901 119.600 0.034 0.000 2.557 301 M HA -0.072 4.427 4.480 0.032 0.000 0.259 301 M C 0.525 176.895 176.300 0.116 0.000 1.086 301 M CA 0.374 55.678 55.300 0.007 0.000 1.096 301 M CB -0.319 32.274 32.600 -0.011 0.000 1.424 301 M HN 0.237 nan 8.290 nan 0.000 0.488 302 N N 0.752 119.540 118.700 0.147 0.000 2.727 302 N HA -0.221 4.538 4.740 0.032 0.000 0.249 302 N C -1.461 174.260 175.510 0.351 0.000 1.048 302 N CA 0.475 53.642 53.050 0.195 0.000 0.714 302 N CB -0.978 37.621 38.487 0.186 0.000 0.959 302 N HN 0.318 nan 8.380 nan 0.000 0.544 303 F N 0.181 120.210 119.950 0.131 0.000 2.518 303 F HA 0.743 5.288 4.527 0.030 0.000 0.323 303 F C 0.116 175.942 175.800 0.043 0.000 1.129 303 F CA -0.836 57.305 58.000 0.236 0.000 0.920 303 F CB 1.640 40.815 39.000 0.291 0.000 1.160 303 F HN -0.001 nan 8.300 nan 0.000 0.440 304 S N 4.311 119.843 115.700 -0.281 0.000 2.851 304 S HA 0.890 5.379 4.470 0.032 0.000 0.313 304 S C -1.940 172.353 174.600 -0.512 0.000 1.163 304 S CA -0.291 57.421 58.200 -0.814 0.000 0.850 304 S CB 1.110 63.943 63.200 -0.612 0.000 1.245 304 S HN 0.748 nan 8.310 nan 0.000 0.558 305 W N 0.366 121.462 121.300 -0.340 0.000 2.989 305 W HA 0.697 5.377 4.660 0.032 0.000 0.344 305 W C -1.584 174.880 176.519 -0.090 0.000 1.233 305 W CA -0.546 56.688 57.345 -0.185 0.000 1.187 305 W CB 0.690 30.029 29.460 -0.201 0.000 1.443 305 W HN 0.583 nan 8.180 nan 0.000 0.573 306 Q N 2.232 122.213 119.800 0.301 0.000 2.309 306 Q HA 0.456 4.815 4.340 0.032 0.000 0.254 306 Q C -2.012 174.154 176.000 0.277 0.000 0.938 306 Q CA -0.387 55.561 55.803 0.241 0.000 0.789 306 Q CB 1.863 30.672 28.738 0.118 0.000 1.313 306 Q HN 0.832 nan 8.270 nan 0.000 0.438 307 L N 4.185 125.615 121.223 0.345 0.000 2.334 307 L HA 0.592 4.951 4.340 0.032 0.000 0.272 307 L C -2.111 174.922 176.870 0.271 0.000 1.020 307 L CA -2.327 52.700 54.840 0.312 0.000 0.812 307 L CB 1.573 43.855 42.059 0.372 0.000 1.264 307 L HN 0.420 nan 8.230 nan 0.000 0.439 308 P HA -0.017 nan 4.420 nan 0.000 0.260 308 P C 0.727 177.992 177.300 -0.057 0.000 1.172 308 P CA 1.026 64.163 63.100 0.062 0.000 0.760 308 P CB 0.479 32.204 31.700 0.042 0.000 0.773 309 G N 1.269 109.998 108.800 -0.118 0.000 2.179 309 G HA2 -0.259 3.720 3.960 0.032 0.000 0.260 309 G HA3 -0.259 3.720 3.960 0.032 0.000 0.260 309 G C -0.320 174.353 174.900 -0.379 0.000 0.977 309 G CA -0.188 44.734 45.100 -0.298 0.000 0.641 309 G HN 0.446 nan 8.290 nan 0.000 0.533 310 Y N 1.093 121.425 120.300 0.054 0.000 2.509 310 Y HA 0.660 5.230 4.550 0.033 0.000 0.341 310 Y C 0.910 176.840 175.900 0.051 0.000 1.038 310 Y CA -0.655 57.483 58.100 0.065 0.000 1.089 310 Y CB 1.802 40.333 38.460 0.117 0.000 1.241 310 Y HN 0.363 nan 8.280 nan 0.000 0.468 311 S N 1.458 117.287 115.700 0.215 0.000 2.655 311 S HA 0.375 4.864 4.470 0.032 0.000 0.265 311 S C 0.034 174.663 174.600 0.048 0.000 1.240 311 S CA -1.067 57.192 58.200 0.098 0.000 0.986 311 S CB 0.697 63.931 63.200 0.056 0.000 0.985 311 S HN 0.736 nan 8.310 nan 0.000 0.562 312 R N -0.074 120.411 120.500 -0.025 0.000 2.504 312 R HA 0.302 4.661 4.340 0.032 0.000 0.291 312 R C 1.369 177.488 176.300 -0.302 0.000 0.974 312 R CA 1.163 57.183 56.100 -0.135 0.000 1.077 312 R CB -0.940 29.282 30.300 -0.129 0.000 0.926 312 R HN 1.361 nan 8.270 nan 0.000 0.407 313 G N 3.111 111.544 108.800 -0.613 0.000 2.175 313 G HA2 -0.380 3.599 3.960 0.032 0.000 0.265 313 G HA3 -0.380 3.599 3.960 0.032 0.000 0.265 313 G C 0.202 174.764 174.900 -0.563 0.000 0.979 313 G CA 0.437 44.885 45.100 -1.087 0.000 0.663 313 G HN 0.843 nan 8.290 nan 0.000 0.533 314 N N 0.172 118.752 118.700 -0.200 0.000 2.407 314 N HA 0.190 4.949 4.740 0.032 0.000 0.250 314 N C 0.164 175.670 175.510 -0.007 0.000 1.236 314 N CA 0.454 53.420 53.050 -0.141 0.000 0.879 314 N CB 0.103 38.569 38.487 -0.035 0.000 1.088 314 N HN 0.335 nan 8.380 nan 0.000 0.450 315 I N 4.981 125.492 120.570 -0.099 0.000 2.502 315 I HA 0.267 4.456 4.170 0.032 0.000 0.276 315 I C -2.204 173.916 176.117 0.006 0.000 1.057 315 I CA -1.905 59.441 61.300 0.075 0.000 1.163 315 I CB 1.637 39.671 38.000 0.057 0.000 1.288 315 I HN 0.335 nan 8.210 nan 0.000 0.479 316 P HA 0.124 nan 4.420 nan 0.000 0.272 316 P C -2.421 174.865 177.300 -0.024 0.000 1.230 316 P CA -1.108 61.940 63.100 -0.087 0.000 0.788 316 P CB -0.204 31.366 31.700 -0.217 0.000 0.949 317 P HA -0.032 nan 4.420 nan 0.000 0.265 317 P C 0.809 178.103 177.300 -0.011 0.000 1.193 317 P CA 1.029 64.135 63.100 0.009 0.000 0.765 317 P CB 0.049 31.815 31.700 0.109 0.000 0.823 318 G N 2.049 110.816 108.800 -0.054 0.000 2.168 318 G HA2 -0.261 3.718 3.960 0.032 0.000 0.263 318 G HA3 -0.261 3.718 3.960 0.032 0.000 0.263 318 G C 0.383 175.222 174.900 -0.101 0.000 0.977 318 G CA 0.463 45.526 45.100 -0.062 0.000 0.659 318 G HN 0.872 nan 8.290 nan 0.000 0.533 319 S N -0.475 115.148 115.700 -0.127 0.000 2.624 319 S HA 0.798 5.287 4.470 0.032 0.000 0.263 319 S C 0.230 174.684 174.600 -0.242 0.000 1.287 319 S CA 0.728 58.768 58.200 -0.268 0.000 0.990 319 S CB 2.008 65.042 63.200 -0.276 0.000 0.950 319 S HN 2.080 nan 8.310 nan 0.000 0.561 320 S N 0.101 115.523 115.700 -0.462 0.000 2.547 320 S HA 0.540 5.029 4.470 0.032 0.000 0.270 320 S C -1.203 173.260 174.600 -0.228 0.000 1.150 320 S CA -1.061 57.015 58.200 -0.206 0.000 0.850 320 S CB 0.566 63.705 63.200 -0.102 0.000 1.118 320 S HN 0.759 nan 8.310 nan 0.000 0.461 321 L N 2.131 123.383 121.223 0.049 0.000 2.289 321 L HA 0.724 5.083 4.340 0.032 0.000 0.285 321 L C -1.078 175.745 176.870 -0.078 0.000 1.049 321 L CA -0.779 54.113 54.840 0.086 0.000 0.804 321 L CB 1.605 43.791 42.059 0.212 0.000 1.195 321 L HN 0.656 nan 8.230 nan 0.000 0.428 322 V N 5.350 125.089 119.914 -0.292 0.000 2.588 322 V HA 0.454 4.593 4.120 0.032 0.000 0.304 322 V C -0.231 175.678 176.094 -0.308 0.000 1.042 322 V CA -0.570 61.489 62.300 -0.403 0.000 0.877 322 V CB 2.122 33.449 31.823 -0.827 0.000 0.996 322 V HN 0.508 nan 8.190 nan 0.000 0.425 323 L N 4.205 125.357 121.223 -0.119 0.000 2.313 323 L HA 0.670 5.029 4.340 0.032 0.000 0.283 323 L C -0.251 176.640 176.870 0.035 0.000 1.013 323 L CA -0.451 54.371 54.840 -0.030 0.000 0.816 323 L CB 1.811 43.861 42.059 -0.015 0.000 1.236 323 L HN 0.605 nan 8.230 nan 0.000 0.419 324 E N 2.857 123.141 120.200 0.140 0.000 2.210 324 E HA 0.393 4.762 4.350 0.032 0.000 0.266 324 E C -1.006 175.718 176.600 0.208 0.000 0.883 324 E CA -0.836 55.641 56.400 0.129 0.000 0.761 324 E CB 2.994 32.882 29.700 0.312 0.000 1.156 324 E HN 0.375 nan 8.360 nan 0.000 0.412 325 R N 3.542 124.080 120.500 0.062 0.000 2.255 325 R HA 0.317 4.676 4.340 0.032 0.000 0.326 325 R C -1.450 174.847 176.300 -0.006 0.000 0.986 325 R CA -0.392 55.806 56.100 0.162 0.000 0.847 325 R CB 0.668 31.017 30.300 0.082 0.000 1.111 325 R HN 0.454 nan 8.270 nan 0.000 0.452 326 W N 3.525 124.928 121.300 0.172 0.000 2.689 326 W HA 0.465 5.143 4.660 0.031 0.000 0.340 326 W C -0.019 176.678 176.519 0.297 0.000 1.060 326 W CA -0.752 56.712 57.345 0.198 0.000 1.218 326 W CB 1.520 31.059 29.460 0.132 0.000 1.410 326 W HN 0.344 nan 8.180 nan 0.000 0.528 327 R N 2.205 123.040 120.500 0.559 0.000 2.599 327 R HA 0.228 4.587 4.340 0.032 0.000 0.295 327 R C -1.156 175.470 176.300 0.545 0.000 0.963 327 R CA -0.706 55.671 56.100 0.461 0.000 0.883 327 R CB 1.343 31.766 30.300 0.205 0.000 1.171 327 R HN 0.449 nan 8.270 nan 0.000 0.450 328 D N 3.432 124.070 120.400 0.397 0.000 2.339 328 D HA 0.174 4.834 4.640 0.032 0.000 0.241 328 D C 0.611 176.897 176.300 -0.023 0.000 1.183 328 D CA -0.064 53.895 54.000 -0.069 0.000 0.859 328 D CB 1.671 42.266 40.800 -0.342 0.000 1.067 328 D HN 0.604 nan 8.370 nan 0.000 0.484 329 A N 4.681 127.481 122.820 -0.033 0.000 2.067 329 A HA -0.124 4.216 4.320 0.032 0.000 0.219 329 A C 1.947 179.507 177.584 -0.040 0.000 1.158 329 A CA 1.050 53.081 52.037 -0.010 0.000 0.661 329 A CB -0.173 18.831 19.000 0.006 0.000 0.801 329 A HN 0.610 nan 8.150 nan 0.000 0.452 330 K N -0.001 120.345 120.400 -0.090 0.000 2.005 330 K HA -0.084 4.255 4.320 0.032 0.000 0.206 330 K C 2.425 178.993 176.600 -0.053 0.000 1.044 330 K CA 1.626 57.865 56.287 -0.080 0.000 0.942 330 K CB -0.188 32.241 32.500 -0.118 0.000 0.727 330 K HN 0.590 nan 8.250 nan 0.000 0.439 331 S N -0.847 114.820 115.700 -0.054 0.000 2.478 331 S HA 0.080 4.570 4.470 0.032 0.000 0.222 331 S C 1.558 176.164 174.600 0.010 0.000 1.008 331 S CA 0.682 58.873 58.200 -0.014 0.000 0.928 331 S CB 0.389 63.592 63.200 0.005 0.000 0.781 331 S HN 0.485 nan 8.310 nan 0.000 0.518 332 G N 0.841 109.652 108.800 0.018 0.000 2.179 332 G HA2 -0.256 3.723 3.960 0.032 0.000 0.260 332 G HA3 -0.256 3.723 3.960 0.032 0.000 0.260 332 G C -0.208 174.726 174.900 0.058 0.000 0.977 332 G CA 0.260 45.380 45.100 0.033 0.000 0.641 332 G HN 0.628 nan 8.290 nan 0.000 0.533 333 E N 0.316 120.576 120.200 0.099 0.000 2.383 333 E HA 0.478 4.847 4.350 0.032 0.000 0.264 333 E C 0.741 177.426 176.600 0.141 0.000 1.050 333 E CA -0.037 56.416 56.400 0.088 0.000 0.896 333 E CB 0.553 30.342 29.700 0.148 0.000 0.982 333 E HN 0.384 nan 8.360 nan 0.000 0.424 334 R N 1.848 122.319 120.500 -0.048 0.000 2.664 334 R HA 0.471 4.830 4.340 0.032 0.000 0.286 334 R C -1.128 175.098 176.300 -0.123 0.000 0.967 334 R CA -0.642 55.476 56.100 0.030 0.000 0.933 334 R CB 1.073 31.299 30.300 -0.124 0.000 1.146 334 R HN 0.466 nan 8.270 nan 0.000 0.468 335 Y N 0.778 121.299 120.300 0.368 0.000 2.553 335 Y HA 0.441 5.010 4.550 0.032 0.000 0.347 335 Y C -0.767 175.430 175.900 0.494 0.000 1.019 335 Y CA -1.055 57.278 58.100 0.388 0.000 1.032 335 Y CB 1.767 40.378 38.460 0.252 0.000 1.284 335 Y HN 0.317 nan 8.280 nan 0.000 0.466 336 L N 2.731 124.285 121.223 0.552 0.000 2.329 336 L HA 0.659 5.018 4.340 0.032 0.000 0.279 336 L C -0.784 176.304 176.870 0.364 0.000 1.014 336 L CA -0.659 54.443 54.840 0.436 0.000 0.814 336 L CB 1.478 43.641 42.059 0.173 0.000 1.257 336 L HN 0.722 nan 8.230 nan 0.000 0.424 337 R N 3.661 124.390 120.500 0.382 0.000 2.562 337 R HA 0.824 5.183 4.340 0.032 0.000 0.298 337 R C -1.965 174.516 176.300 0.301 0.000 0.961 337 R CA -0.614 55.687 56.100 0.335 0.000 0.881 337 R CB 1.709 32.239 30.300 0.385 0.000 1.159 337 R HN 0.537 nan 8.270 nan 0.000 0.450 338 V N 5.684 125.764 119.914 0.275 0.000 2.577 338 V HA 0.529 4.668 4.120 0.032 0.000 0.303 338 V C -1.361 174.867 176.094 0.224 0.000 1.042 338 V CA -0.660 61.701 62.300 0.102 0.000 0.872 338 V CB 1.352 33.099 31.823 -0.127 0.000 0.998 338 V HN 0.851 nan 8.190 nan 0.000 0.423 339 Y N 3.125 123.506 120.300 0.135 0.000 2.670 339 Y HA 0.825 5.394 4.550 0.033 0.000 0.334 339 Y C -1.740 174.354 175.900 0.322 0.000 1.185 339 Y CA -1.794 56.465 58.100 0.264 0.000 1.053 339 Y CB 1.559 40.115 38.460 0.159 0.000 1.298 339 Y HN 0.487 nan 8.280 nan 0.000 0.459 340 F N 3.033 123.136 119.950 0.255 0.000 2.508 340 F HA 0.637 5.184 4.527 0.033 0.000 0.325 340 F C -0.954 174.759 175.800 -0.144 0.000 1.090 340 F CA -0.555 57.292 58.000 -0.256 0.000 0.945 340 F CB 1.951 40.238 39.000 -1.188 0.000 1.156 340 F HN 0.739 nan 8.300 nan 0.000 0.463 341 Q N 4.856 124.065 119.800 -0.985 0.000 2.397 341 Q HA 0.917 5.276 4.340 0.032 0.000 0.275 341 Q C -2.109 173.377 176.000 -0.857 0.000 1.090 341 Q CA -1.255 54.183 55.803 -0.609 0.000 0.809 341 Q CB 2.498 31.125 28.738 -0.185 0.000 1.362 341 Q HN 0.924 nan 8.270 nan 0.000 0.431 342 A N 1.532 124.080 122.820 -0.453 0.000 2.599 342 A HA 0.486 4.825 4.320 0.032 0.000 0.290 342 A C -1.451 176.091 177.584 -0.071 0.000 1.101 342 A CA -0.833 51.032 52.037 -0.286 0.000 0.674 342 A CB 1.977 20.811 19.000 -0.276 0.000 1.277 342 A HN 0.731 nan 8.150 nan 0.000 0.419 343 Q N 0.152 119.956 119.800 0.008 0.000 2.227 343 Q HA 0.497 4.856 4.340 0.032 0.000 0.245 343 Q C 0.614 176.764 176.000 0.250 0.000 0.926 343 Q CA -0.226 55.633 55.803 0.094 0.000 0.895 343 Q CB 1.639 30.419 28.738 0.069 0.000 1.230 343 Q HN 0.971 nan 8.270 nan 0.000 0.450 344 G N 0.667 109.594 108.800 0.212 0.000 2.634 344 G HA2 0.135 4.114 3.960 0.032 0.000 0.255 344 G HA3 0.135 4.114 3.960 0.032 0.000 0.255 344 G C 0.753 175.768 174.900 0.192 0.000 1.205 344 G CA -0.378 44.834 45.100 0.186 0.000 0.884 344 G HN 0.652 nan 8.290 nan 0.000 0.549 345 L N -0.191 121.075 121.223 0.072 0.000 2.017 345 L HA -0.099 4.260 4.340 0.032 0.000 0.208 345 L C 2.507 179.611 176.870 0.390 0.000 1.073 345 L CA 1.445 56.419 54.840 0.224 0.000 0.745 345 L CB -0.220 41.842 42.059 0.004 0.000 0.894 345 L HN 0.494 nan 8.230 nan 0.000 0.432 346 D N -0.292 120.289 120.400 0.301 0.000 2.144 346 D HA -0.167 4.492 4.640 0.032 0.000 0.200 346 D C 1.723 178.115 176.300 0.154 0.000 0.978 346 D CA 1.141 55.311 54.000 0.283 0.000 0.833 346 D CB -0.154 40.769 40.800 0.204 0.000 0.961 346 D HN 0.363 nan 8.370 nan 0.000 0.470 347 D N 0.860 121.336 120.400 0.126 0.000 2.123 347 D HA -0.115 4.544 4.640 0.032 0.000 0.196 347 D C 2.446 178.792 176.300 0.076 0.000 0.992 347 D CA 0.471 54.513 54.000 0.071 0.000 0.833 347 D CB -0.195 40.647 40.800 0.071 0.000 0.954 347 D HN 0.249 nan 8.370 nan 0.000 0.455 348 L N 0.423 121.730 121.223 0.139 0.000 2.017 348 L HA -0.146 4.213 4.340 0.032 0.000 0.208 348 L C 2.743 179.741 176.870 0.213 0.000 1.073 348 L CA 1.005 55.946 54.840 0.167 0.000 0.745 348 L CB -0.335 41.861 42.059 0.228 0.000 0.894 348 L HN -0.056 nan 8.230 nan 0.000 0.432 349 R N 0.331 120.906 120.500 0.125 0.000 2.091 349 R HA -0.161 4.198 4.340 0.032 0.000 0.238 349 R C 2.198 178.520 176.300 0.036 0.000 1.136 349 R CA 1.529 57.598 56.100 -0.052 0.000 0.959 349 R CB -0.018 30.053 30.300 -0.382 0.000 0.856 349 R HN 0.274 nan 8.270 nan 0.000 0.437 350 R N 0.035 120.550 120.500 0.025 0.000 2.310 350 R HA 0.161 4.520 4.340 0.032 0.000 0.202 350 R C 0.404 176.689 176.300 -0.025 0.000 0.933 350 R CA 0.177 56.274 56.100 -0.005 0.000 1.054 350 R CB 0.185 30.470 30.300 -0.027 0.000 0.985 350 R HN 0.192 nan 8.270 nan 0.000 0.489 351 L N 1.672 122.874 121.223 -0.036 0.000 3.634 351 L HA -0.239 4.120 4.340 0.032 0.000 0.423 351 L C -0.176 176.632 176.870 -0.103 0.000 1.253 351 L CA 0.071 54.836 54.840 -0.125 0.000 0.885 351 L CB -1.392 40.547 42.059 -0.201 0.000 1.789 351 L HN 0.268 nan 8.230 nan 0.000 0.904 352 Q N 0.869 120.611 119.800 -0.096 0.000 2.297 352 Q HA 0.200 4.559 4.340 0.032 0.000 0.267 352 Q C 0.423 176.350 176.000 -0.120 0.000 1.006 352 Q CA 0.759 56.469 55.803 -0.154 0.000 0.896 352 Q CB 1.172 29.782 28.738 -0.213 0.000 1.186 352 Q HN 0.156 nan 8.270 nan 0.000 0.392 353 T N 6.464 120.949 114.554 -0.116 0.000 2.901 353 T HA 0.270 4.639 4.350 0.032 0.000 0.301 353 T C -2.246 172.424 174.700 -0.049 0.000 1.012 353 T CA -1.565 60.492 62.100 -0.073 0.000 1.135 353 T CB 0.422 69.257 68.868 -0.055 0.000 0.936 353 T HN 0.539 nan 8.240 nan 0.000 0.539 354 P HA 0.203 nan 4.420 nan 0.000 0.237 354 P C -0.598 176.697 177.300 -0.009 0.000 1.788 354 P CA -0.491 62.604 63.100 -0.009 0.000 1.061 354 P CB -0.342 31.335 31.700 -0.038 0.000 1.967 355 D N 1.249 121.671 120.400 0.038 0.000 2.478 355 D HA 0.223 4.882 4.640 0.032 0.000 0.274 355 D C 1.531 177.842 176.300 0.018 0.000 1.234 355 D CA -0.814 53.203 54.000 0.028 0.000 1.069 355 D CB -0.127 40.706 40.800 0.055 0.000 1.113 355 D HN 0.039 nan 8.370 nan 0.000 0.571 356 A N -0.851 121.967 122.820 -0.003 0.000 1.933 356 A HA -0.234 4.105 4.320 0.032 0.000 0.218 356 A C 2.024 179.572 177.584 -0.060 0.000 1.175 356 A CA 1.829 53.846 52.037 -0.033 0.000 0.628 356 A CB -0.895 18.087 19.000 -0.030 0.000 0.814 356 A HN 0.550 nan 8.150 nan 0.000 0.444 357 Q N -0.924 118.834 119.800 -0.070 0.000 2.311 357 Q HA -0.001 4.358 4.340 0.032 0.000 0.203 357 Q C -0.176 175.547 176.000 -0.462 0.000 0.954 357 Q CA 1.184 56.839 55.803 -0.246 0.000 0.885 357 Q CB -0.031 28.547 28.738 -0.267 0.000 0.963 357 Q HN 0.869 nan 8.270 nan 0.000 0.471 358 H N -0.112 118.941 119.070 -0.028 0.000 2.379 358 H HA 0.268 4.844 4.556 0.032 0.000 0.229 358 H C -2.430 172.876 175.328 -0.037 0.000 1.423 358 H CA -2.202 53.831 56.048 -0.024 0.000 1.375 358 H CB 0.237 29.989 29.762 -0.016 0.000 1.592 358 H HN 0.079 nan 8.280 nan 0.000 0.507 359 P HA -0.014 nan 4.420 nan 0.000 0.272 359 P C 0.317 177.602 177.300 -0.025 0.000 1.230 359 P CA -0.410 62.672 63.100 -0.031 0.000 0.788 359 P CB 0.924 32.584 31.700 -0.067 0.000 0.949 360 M N 1.277 120.838 119.600 -0.064 0.000 2.245 360 M HA 0.001 4.500 4.480 0.032 0.000 0.335 360 M C 0.522 176.789 176.300 -0.055 0.000 1.155 360 M CA 0.661 55.921 55.300 -0.068 0.000 1.055 360 M CB -0.977 31.553 32.600 -0.116 0.000 1.670 360 M HN 0.248 nan 8.290 nan 0.000 0.447 361 L N 3.108 124.317 121.223 -0.023 0.000 2.367 361 L HA 0.401 4.760 4.340 0.032 0.000 0.275 361 L C 0.412 177.258 176.870 -0.039 0.000 1.129 361 L CA -0.034 54.808 54.840 0.004 0.000 0.839 361 L CB 0.309 42.419 42.059 0.084 0.000 1.133 361 L HN 0.645 nan 8.230 nan 0.000 0.453 362 R N 2.374 122.866 120.500 -0.014 0.000 2.698 362 R HA 0.453 4.812 4.340 0.032 0.000 0.275 362 R C -1.478 174.872 176.300 0.084 0.000 1.001 362 R CA -0.612 55.485 56.100 -0.006 0.000 0.896 362 R CB 2.209 32.449 30.300 -0.099 0.000 1.218 362 R HN 0.670 nan 8.270 nan 0.000 0.462 363 Q N 1.973 121.890 119.800 0.195 0.000 2.331 363 Q HA 0.310 4.669 4.340 0.032 0.000 0.272 363 Q C -1.402 174.882 176.000 0.472 0.000 1.062 363 Q CA -0.685 55.298 55.803 0.299 0.000 0.806 363 Q CB 2.200 31.159 28.738 0.367 0.000 1.312 363 Q HN 0.605 nan 8.270 nan 0.000 0.431 364 E N 1.845 122.268 120.200 0.370 0.000 2.222 364 E HA 0.230 4.599 4.350 0.032 0.000 0.272 364 E C -1.424 175.372 176.600 0.328 0.000 0.982 364 E CA -0.645 55.963 56.400 0.348 0.000 0.842 364 E CB 1.430 31.232 29.700 0.169 0.000 1.144 364 E HN 0.495 nan 8.360 nan 0.000 0.397 365 W N 3.352 124.531 121.300 -0.202 0.000 2.303 365 W HA 0.262 4.942 4.660 0.032 0.000 0.334 365 W C -0.246 176.199 176.519 -0.124 0.000 1.197 365 W CA -0.236 56.876 57.345 -0.389 0.000 1.262 365 W CB 0.639 29.514 29.460 -0.975 0.000 1.153 365 W HN 0.534 nan 8.180 nan 0.000 0.596 366 R N 3.610 123.526 120.500 -0.973 0.000 2.734 366 R HA 0.616 4.975 4.340 0.032 0.000 0.271 366 R C -1.499 174.059 176.300 -1.236 0.000 1.021 366 R CA -1.081 54.417 56.100 -1.003 0.000 0.893 366 R CB 1.664 31.725 30.300 -0.397 0.000 1.244 366 R HN 0.694 nan 8.270 nan 0.000 0.464 367 Q N -0.008 119.277 119.800 -0.857 0.000 2.565 367 Q HA 0.612 4.972 4.340 0.032 0.000 0.294 367 Q C -2.841 173.015 176.000 -0.239 0.000 1.005 367 Q CA -2.405 53.102 55.803 -0.493 0.000 0.771 367 Q CB 2.182 30.680 28.738 -0.400 0.000 1.486 367 Q HN 0.376 nan 8.270 nan 0.000 0.422 368 P HA 0.101 nan 4.420 nan 0.000 0.264 368 P C 0.468 177.749 177.300 -0.031 0.000 1.183 368 P CA 1.793 64.854 63.100 -0.064 0.000 0.763 368 P CB 0.506 32.187 31.700 -0.032 0.000 0.807 369 G N 1.084 109.880 108.800 -0.008 0.000 2.279 369 G HA2 -0.248 3.731 3.960 0.032 0.000 0.223 369 G HA3 -0.248 3.731 3.960 0.032 0.000 0.223 369 G C 0.332 175.269 174.900 0.060 0.000 1.015 369 G CA -0.160 44.962 45.100 0.037 0.000 0.621 369 G HN 0.678 nan 8.290 nan 0.000 0.506 370 c N 2.667 121.273 118.600 0.010 0.000 2.679 370 c HA 0.594 5.183 4.570 0.032 0.000 0.417 370 c C 1.032 175.124 174.090 0.003 0.000 1.302 370 c CA 0.277 56.616 56.329 0.018 0.000 1.973 370 c CB -0.126 42.340 42.510 -0.075 0.000 2.715 370 c HN 0.774 nan 8.230 nan 0.000 0.628 371 R N 1.563 122.058 120.500 -0.008 0.000 2.750 371 R HA 0.621 4.980 4.340 0.032 0.000 0.281 371 R C -1.139 175.096 176.300 -0.107 0.000 0.972 371 R CA -0.723 55.350 56.100 -0.044 0.000 0.912 371 R CB 0.977 31.266 30.300 -0.018 0.000 1.187 371 R HN 0.570 nan 8.270 nan 0.000 0.464 372 Q N 1.737 121.483 119.800 -0.091 0.000 2.304 372 Q HA 0.216 4.575 4.340 0.032 0.000 0.260 372 Q C -0.711 175.208 176.000 -0.134 0.000 0.965 372 Q CA 0.382 56.114 55.803 -0.117 0.000 0.898 372 Q CB 1.167 29.857 28.738 -0.080 0.000 1.196 372 Q HN 0.827 nan 8.270 nan 0.000 0.402 373 T N -0.614 113.808 114.554 -0.220 0.000 2.864 373 T HA 0.342 4.712 4.350 0.032 0.000 0.289 373 T C 0.176 174.735 174.700 -0.235 0.000 1.082 373 T CA -0.675 61.286 62.100 -0.231 0.000 1.009 373 T CB 1.116 69.648 68.868 -0.560 0.000 1.234 373 T HN 0.446 nan 8.240 nan 0.000 0.526 374 D N -0.482 119.827 120.400 -0.150 0.000 2.350 374 D HA -0.024 4.636 4.640 0.032 0.000 0.216 374 D C 1.640 177.792 176.300 -0.247 0.000 0.968 374 D CA 1.324 55.251 54.000 -0.122 0.000 0.894 374 D CB -0.022 40.785 40.800 0.012 0.000 0.909 374 D HN 0.523 nan 8.370 nan 0.000 0.520 375 V N -3.966 115.631 119.914 -0.528 0.000 3.319 375 V HA 0.683 4.822 4.120 0.032 0.000 0.317 375 V C 0.782 176.515 176.094 -0.602 0.000 1.411 375 V CA 0.260 62.175 62.300 -0.641 0.000 1.112 375 V CB -0.005 31.082 31.823 -1.225 0.000 1.031 375 V HN 0.144 nan 8.190 nan 0.000 0.448 376 G N 0.159 108.677 108.800 -0.470 0.000 2.362 376 G HA2 -0.014 3.965 3.960 0.032 0.000 0.517 376 G HA3 -0.014 3.965 3.960 0.032 0.000 0.517 376 G C -0.437 174.264 174.900 -0.332 0.000 1.256 376 G CA -0.351 44.546 45.100 -0.339 0.000 1.027 376 G HN 0.403 nan 8.290 nan 0.000 0.491 377 T N 1.165 115.597 114.554 -0.204 0.000 2.727 377 T HA 0.524 4.893 4.350 0.032 0.000 0.295 377 T C -0.104 174.515 174.700 -0.134 0.000 0.915 377 T CA 0.237 62.247 62.100 -0.149 0.000 1.066 377 T CB 0.636 69.463 68.868 -0.069 0.000 0.891 377 T HN 0.521 nan 8.240 nan 0.000 0.516 378 L N 3.712 124.814 121.223 -0.201 0.000 2.322 378 L HA 0.489 4.848 4.340 0.032 0.000 0.281 378 L C -0.414 176.534 176.870 0.131 0.000 1.014 378 L CA -0.356 54.405 54.840 -0.133 0.000 0.815 378 L CB 1.476 43.199 42.059 -0.560 0.000 1.247 378 L HN 0.720 nan 8.230 nan 0.000 0.421 379 c N 4.293 123.091 118.600 0.331 0.000 2.345 379 c HA 0.473 5.062 4.570 0.032 0.000 0.323 379 c C -2.271 172.051 174.090 0.387 0.000 1.276 379 c CA -1.586 54.949 56.329 0.344 0.000 1.543 379 c CB 1.527 44.233 42.510 0.326 0.000 2.211 379 c HN 0.582 nan 8.230 nan 0.000 0.493 380 P HA -0.087 nan 4.420 nan 0.000 0.257 380 P C 0.559 177.907 177.300 0.079 0.000 1.162 380 P CA 0.628 63.733 63.100 0.008 0.000 0.762 380 P CB 0.103 31.826 31.700 0.040 0.000 0.753 381 F N 4.169 124.066 119.950 -0.089 0.000 2.046 381 F HA -0.269 4.278 4.527 0.034 0.000 0.297 381 F C 2.410 178.220 175.800 0.016 0.000 1.123 381 F CA 1.956 59.958 58.000 0.002 0.000 1.199 381 F CB -0.394 38.599 39.000 -0.011 0.000 0.972 381 F HN 0.359 nan 8.300 nan 0.000 0.474 382 Q N 0.121 120.011 119.800 0.150 0.000 2.061 382 Q HA -0.217 4.142 4.340 0.032 0.000 0.204 382 Q C 2.249 178.234 176.000 -0.026 0.000 0.984 382 Q CA 1.801 57.636 55.803 0.052 0.000 0.846 382 Q CB -0.458 28.340 28.738 0.099 0.000 0.902 382 Q HN 0.495 nan 8.270 nan 0.000 0.421 383 A N 0.665 123.493 122.820 0.014 0.000 1.933 383 A HA -0.119 4.220 4.320 0.032 0.000 0.218 383 A C 2.266 179.876 177.584 0.043 0.000 1.175 383 A CA 1.711 53.769 52.037 0.034 0.000 0.628 383 A CB -0.986 18.050 19.000 0.060 0.000 0.814 383 A HN 0.590 nan 8.150 nan 0.000 0.444 384 A N 0.164 123.000 122.820 0.028 0.000 1.855 384 A HA -0.052 4.287 4.320 0.032 0.000 0.215 384 A C 2.033 179.522 177.584 -0.159 0.000 1.191 384 A CA 1.565 53.634 52.037 0.052 0.000 0.613 384 A CB -0.530 18.514 19.000 0.073 0.000 0.829 384 A HN 0.399 nan 8.150 nan 0.000 0.442 385 I N 0.373 120.751 120.570 -0.320 0.000 2.208 385 I HA -0.207 3.983 4.170 0.032 0.000 0.245 385 I C 2.516 178.530 176.117 -0.171 0.000 1.097 385 I CA 2.121 63.227 61.300 -0.323 0.000 1.363 385 I CB -1.954 35.796 38.000 -0.416 0.000 1.051 385 I HN 0.277 nan 8.210 nan 0.000 0.413 386 T N 1.363 115.855 114.554 -0.104 0.000 2.708 386 T HA -0.123 4.246 4.350 0.032 0.000 0.266 386 T C 2.079 176.768 174.700 -0.019 0.000 1.037 386 T CA 1.628 63.702 62.100 -0.043 0.000 1.146 386 T CB -0.321 68.540 68.868 -0.011 0.000 0.865 386 T HN 0.469 nan 8.240 nan 0.000 0.435 387 A N 1.171 123.999 122.820 0.014 0.000 1.898 387 A HA 0.062 4.401 4.320 0.032 0.000 0.216 387 A C 2.282 179.875 177.584 0.016 0.000 1.181 387 A CA 1.104 53.187 52.037 0.076 0.000 0.620 387 A CB -0.824 18.306 19.000 0.216 0.000 0.819 387 A HN 0.479 nan 8.150 nan 0.000 0.442 388 L N -0.859 120.293 121.223 -0.118 0.000 2.201 388 L HA -0.074 4.285 4.340 0.032 0.000 0.212 388 L C 2.413 179.208 176.870 -0.126 0.000 1.105 388 L CA 0.880 55.585 54.840 -0.226 0.000 0.775 388 L CB -0.340 41.466 42.059 -0.420 0.000 0.913 388 L HN 0.498 nan 8.230 nan 0.000 0.440 389 G N -1.766 106.980 108.800 -0.089 0.000 3.088 389 G HA2 -0.087 3.892 3.960 0.032 0.000 0.217 389 G HA3 -0.087 3.892 3.960 0.032 0.000 0.217 389 G C 1.328 176.212 174.900 -0.027 0.000 1.159 389 G CA -0.190 44.875 45.100 -0.059 0.000 0.760 389 G HN 0.167 nan 8.290 nan 0.000 0.550 390 Q N 0.657 120.451 119.800 -0.010 0.000 2.181 390 Q HA 0.019 4.378 4.340 0.032 0.000 0.205 390 Q C 2.440 178.447 176.000 0.011 0.000 0.980 390 Q CA 1.218 57.026 55.803 0.009 0.000 0.862 390 Q CB -0.077 28.678 28.738 0.029 0.000 0.905 390 Q HN 0.417 nan 8.270 nan 0.000 0.429 391 R N -0.731 119.775 120.500 0.010 0.000 2.300 391 R HA 0.216 4.576 4.340 0.032 0.000 0.199 391 R C -0.026 176.275 176.300 0.001 0.000 0.920 391 R CA -0.211 55.897 56.100 0.013 0.000 1.046 391 R CB 0.193 30.506 30.300 0.020 0.000 0.984 391 R HN 0.227 nan 8.270 nan 0.000 0.493 392 I N 2.185 122.750 120.570 -0.009 0.000 2.752 392 I HA -0.133 4.056 4.170 0.032 0.000 0.289 392 I C 0.185 176.294 176.117 -0.013 0.000 1.197 392 I CA 0.384 61.674 61.300 -0.018 0.000 1.432 392 I CB 0.207 38.193 38.000 -0.025 0.000 1.359 392 I HN -0.025 nan 8.210 nan 0.000 0.571 393 D N 6.311 126.700 120.400 -0.020 0.000 2.380 393 D HA 0.132 4.791 4.640 0.032 0.000 0.230 393 D C 1.269 177.559 176.300 -0.016 0.000 1.154 393 D CA -0.272 53.720 54.000 -0.013 0.000 0.859 393 D CB 0.723 41.511 40.800 -0.021 0.000 1.045 393 D HN 0.317 nan 8.370 nan 0.000 0.495 394 R N 3.432 123.927 120.500 -0.009 0.000 2.096 394 R HA -0.132 4.228 4.340 0.032 0.000 0.240 394 R C -0.743 175.549 176.300 -0.013 0.000 1.139 394 R CA 1.522 57.615 56.100 -0.012 0.000 0.952 394 R CB -1.010 29.286 30.300 -0.006 0.000 0.854 394 R HN 0.501 nan 8.270 nan 0.000 0.436 395 P HA -0.016 nan 4.420 nan 0.000 0.228 395 P C 0.244 177.537 177.300 -0.013 0.000 1.151 395 P CA 1.193 64.290 63.100 -0.005 0.000 0.770 395 P CB 0.289 31.993 31.700 0.006 0.000 0.786 396 S N -1.247 114.440 115.700 -0.023 0.000 2.575 396 S HA 0.383 4.873 4.470 0.032 0.000 0.237 396 S C 0.987 175.559 174.600 -0.046 0.000 0.975 396 S CA -0.086 58.093 58.200 -0.035 0.000 0.960 396 S CB 0.198 63.368 63.200 -0.051 0.000 0.822 396 S HN 0.090 nan 8.310 nan 0.000 0.472 397 A N 3.057 125.851 122.820 -0.043 0.000 3.113 397 A HA 0.454 4.793 4.320 0.032 0.000 0.307 397 A C -2.572 174.978 177.584 -0.058 0.000 1.025 397 A CA -1.311 50.694 52.037 -0.053 0.000 1.012 397 A CB -0.110 18.864 19.000 -0.045 0.000 1.085 397 A HN 0.202 nan 8.150 nan 0.000 0.519 398 P HA 0.298 nan 4.420 nan 0.000 0.269 398 P C 0.146 177.398 177.300 -0.080 0.000 1.209 398 P CA 0.197 63.258 63.100 -0.065 0.000 0.776 398 P CB 0.934 32.593 31.700 -0.068 0.000 0.876 399 A N 2.439 125.218 122.820 -0.068 0.000 2.440 399 A HA 0.417 4.756 4.320 0.032 0.000 0.251 399 A C 0.433 177.962 177.584 -0.092 0.000 1.089 399 A CA -0.359 51.634 52.037 -0.074 0.000 0.779 399 A CB -0.131 18.834 19.000 -0.057 0.000 1.022 399 A HN 0.508 nan 8.150 nan 0.000 0.492 400 V N 0.473 120.323 119.914 -0.108 0.000 2.881 400 V HA 0.857 4.996 4.120 0.032 0.000 0.316 400 V C 0.352 176.383 176.094 -0.105 0.000 1.070 400 V CA -0.431 61.794 62.300 -0.125 0.000 0.976 400 V CB 1.441 33.161 31.823 -0.172 0.000 1.038 400 V HN 1.585 nan 8.190 nan 0.000 0.446 401 A N 4.687 127.447 122.820 -0.100 0.000 2.396 401 A HA 0.505 4.844 4.320 0.032 0.000 0.279 401 A C 0.741 178.260 177.584 -0.108 0.000 1.165 401 A CA -0.103 51.874 52.037 -0.101 0.000 0.824 401 A CB 0.414 19.360 19.000 -0.090 0.000 1.100 401 A HN 1.212 nan 8.150 nan 0.000 0.516 402 M N 3.999 123.524 119.600 -0.125 0.000 2.132 402 M HA -0.015 4.485 4.480 0.032 0.000 0.263 402 M C 0.527 176.726 176.300 -0.169 0.000 1.065 402 M CA 1.658 56.888 55.300 -0.116 0.000 1.122 402 M CB -0.258 32.270 32.600 -0.121 0.000 1.365 402 M HN 0.355 nan 8.290 nan 0.000 0.411 403 V N 2.501 122.216 119.914 -0.331 0.000 2.427 403 V HA 0.152 4.292 4.120 0.032 0.000 0.268 403 V C 0.266 176.271 176.094 -0.148 0.000 1.046 403 V CA -0.449 61.580 62.300 -0.451 0.000 0.970 403 V CB 0.007 31.504 31.823 -0.543 0.000 1.001 403 V HN 0.260 nan 8.190 nan 0.000 0.476 404 L N 7.458 128.685 121.223 0.007 0.000 2.456 404 L HA 0.404 4.764 4.340 0.032 0.000 0.257 404 L C -1.535 175.332 176.870 -0.005 0.000 1.162 404 L CA -1.602 53.253 54.840 0.025 0.000 0.808 404 L CB 0.361 42.475 42.059 0.092 0.000 1.136 404 L HN 0.478 nan 8.230 nan 0.000 0.466 405 P HA 0.374 nan 4.420 nan 0.000 0.268 405 P C -0.632 176.667 177.300 -0.003 0.000 1.208 405 P CA -0.023 63.070 63.100 -0.011 0.000 0.777 405 P CB 0.677 32.373 31.700 -0.007 0.000 0.875 406 K N 0.000 120.399 120.400 -0.002 0.000 2.780 406 K HA 0.000 4.339 4.320 0.032 0.000 0.191 406 K CA 0.000 56.291 56.287 0.007 0.000 0.838 406 K CB 0.000 nan 32.500 nan 0.000 1.064 406 K HN 0.000 nan 8.250 nan 0.000 0.543