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 3hzl_1_A DATA FIRST_RESID 2 DATA SEQUENCE TESYDVVVVG GGPVGLATAW QVAERGHRVL VLERHTFFNE NGGTSGAERH DATA SEQUENCE WRLQYTQEDL FRLTLETLPL WRALESRCER RLIHEIGSLW FGDTDVVTNE DATA SEQUENCE GQISGTAAMM DKLSVRYEWL KATDIERRFG FRGLPRDYEG FLQPDGGTID DATA SEQUENCE VRGTLAALFT LAQAAGATLR AGETVTELVP DADGVSVTTD RGTYRAGKVV DATA SEQUENCE LACGPYTNDL LEPLGARLAY SVYEMAIAAY RQATPVTEAP FWFAFQQPTP DATA SEQUENCE QDTNLFFGFG HNPWAPGEFV RCGPDFEVDP LDHPSAATGV ADRRQMDRLS DATA SEQUENCE GWLRDHLPTV DPDPVRTSTC LAVLPTDPER QFFLGTARDL MTHGEKLVVY DATA SEQUENCE GAGWAFKFVP LFGRICADLA VEDSTAYDIS RLAPQSALLE HHHH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.663 174.700 -0.062 0.000 1.109 2 T CA 0.000 62.029 62.100 -0.118 0.000 1.349 2 T CB 0.000 68.823 68.868 -0.076 0.000 0.612 3 E N 1.397 121.581 120.200 -0.028 0.000 2.343 3 E HA 0.549 4.901 4.350 0.002 0.000 0.269 3 E C -0.140 176.503 176.600 0.072 0.000 1.047 3 E CA -0.592 55.841 56.400 0.054 0.000 0.874 3 E CB 1.263 31.122 29.700 0.264 0.000 1.033 3 E HN 0.365 nan 8.360 nan 0.000 0.409 4 S N 2.240 117.839 115.700 -0.168 0.000 2.454 4 S HA 0.502 4.973 4.470 0.002 0.000 0.306 4 S C -1.600 172.743 174.600 -0.428 0.000 1.100 4 S CA -0.476 57.640 58.200 -0.140 0.000 1.087 4 S CB 0.285 63.431 63.200 -0.091 0.000 1.019 4 S HN 0.391 nan 8.310 nan 0.000 0.480 5 Y N 1.587 121.924 120.300 0.061 0.000 2.581 5 Y HA 0.381 4.932 4.550 0.002 0.000 0.345 5 Y C 1.076 176.992 175.900 0.028 0.000 1.036 5 Y CA -0.950 57.173 58.100 0.038 0.000 1.042 5 Y CB 1.335 39.807 38.460 0.020 0.000 1.289 5 Y HN 0.551 nan 8.280 nan 0.000 0.471 6 D N 0.358 120.869 120.400 0.186 0.000 2.117 6 D HA -0.009 4.632 4.640 0.002 0.000 0.198 6 D C -0.261 176.088 176.300 0.081 0.000 0.982 6 D CA 1.621 55.689 54.000 0.113 0.000 0.828 6 D CB 0.407 41.283 40.800 0.128 0.000 0.967 6 D HN 0.101 nan 8.370 nan 0.000 0.464 7 V N 1.016 120.987 119.914 0.095 0.000 2.709 7 V HA 0.302 4.423 4.120 0.002 0.000 0.308 7 V C -0.252 175.833 176.094 -0.015 0.000 1.062 7 V CA -0.789 61.525 62.300 0.024 0.000 0.901 7 V CB 2.912 34.724 31.823 -0.017 0.000 1.003 7 V HN -0.262 nan 8.190 nan 0.000 0.425 8 V N 4.889 124.775 119.914 -0.046 0.000 2.448 8 V HA 0.495 4.616 4.120 0.002 0.000 0.295 8 V C -0.308 175.723 176.094 -0.104 0.000 1.025 8 V CA -0.579 61.638 62.300 -0.139 0.000 0.859 8 V CB 2.052 33.796 31.823 -0.132 0.000 0.988 8 V HN 0.622 nan 8.190 nan 0.000 0.431 9 V N 5.845 125.685 119.914 -0.124 0.000 2.394 9 V HA 0.364 4.485 4.120 0.002 0.000 0.282 9 V C -0.030 176.017 176.094 -0.078 0.000 1.031 9 V CA -0.591 61.665 62.300 -0.072 0.000 0.881 9 V CB 1.887 33.678 31.823 -0.052 0.000 0.982 9 V HN 0.607 nan 8.190 nan 0.000 0.451 10 V N 4.648 124.533 119.914 -0.048 0.000 2.320 10 V HA 0.813 4.934 4.120 0.002 0.000 0.265 10 V C 0.654 176.731 176.094 -0.029 0.000 1.048 10 V CA 0.417 62.687 62.300 -0.051 0.000 0.865 10 V CB 0.290 32.095 31.823 -0.030 0.000 1.043 10 V HN 1.253 nan 8.190 nan 0.000 0.474 11 G N 3.442 112.211 108.800 -0.050 0.000 3.014 11 G HA2 0.269 4.230 3.960 0.002 0.000 0.683 11 G HA3 0.269 4.230 3.960 0.002 0.000 0.683 11 G C 0.013 174.918 174.900 0.009 0.000 1.271 11 G CA -0.463 44.620 45.100 -0.029 0.000 0.843 11 G HN 1.079 nan 8.290 nan 0.000 0.612 12 G N 0.446 109.240 108.800 -0.010 0.000 4.044 12 G HA2 0.674 4.635 3.960 0.002 0.000 0.297 12 G HA3 0.674 4.635 3.960 0.002 0.000 0.297 12 G C 0.868 175.864 174.900 0.160 0.000 1.101 12 G CA 0.980 46.166 45.100 0.143 0.000 0.884 12 G HN 1.286 nan 8.290 nan 0.000 0.538 13 G N 0.765 109.631 108.800 0.109 0.000 2.553 13 G HA2 0.450 4.411 3.960 0.002 0.000 0.278 13 G HA3 0.450 4.411 3.960 0.002 0.000 0.278 13 G C -0.393 174.583 174.900 0.127 0.000 1.349 13 G CA -0.647 44.532 45.100 0.132 0.000 1.037 13 G HN -0.007 nan 8.290 nan 0.000 0.508 14 P HA -0.097 nan 4.420 nan 0.000 0.217 14 P C 1.945 179.204 177.300 -0.068 0.000 1.150 14 P CA 1.001 64.104 63.100 0.005 0.000 0.832 14 P CB 0.049 31.682 31.700 -0.112 0.000 0.787 15 V N 0.647 120.529 119.914 -0.052 0.000 2.358 15 V HA -0.124 3.997 4.120 0.002 0.000 0.246 15 V C 2.950 179.039 176.094 -0.007 0.000 1.047 15 V CA 2.397 64.656 62.300 -0.068 0.000 1.035 15 V CB -1.883 29.915 31.823 -0.041 0.000 0.658 15 V HN 0.175 nan 8.190 nan 0.000 0.452 16 G N -0.203 108.623 108.800 0.043 0.000 2.418 16 G HA2 -0.190 3.771 3.960 0.002 0.000 0.217 16 G HA3 -0.190 3.771 3.960 0.002 0.000 0.217 16 G C 1.592 176.519 174.900 0.044 0.000 1.158 16 G CA 0.852 45.980 45.100 0.047 0.000 0.771 16 G HN 0.459 nan 8.290 nan 0.000 0.545 17 L N 0.609 121.870 121.223 0.063 0.000 2.093 17 L HA -0.003 4.338 4.340 0.002 0.000 0.208 17 L C 3.380 180.290 176.870 0.068 0.000 1.085 17 L CA 0.913 55.785 54.840 0.053 0.000 0.755 17 L CB -0.343 41.760 42.059 0.074 0.000 0.904 17 L HN 0.304 nan 8.230 nan 0.000 0.435 18 A N -0.436 122.413 122.820 0.048 0.000 1.930 18 A HA -0.172 4.149 4.320 0.002 0.000 0.217 18 A C 2.365 179.991 177.584 0.070 0.000 1.175 18 A CA 2.180 54.279 52.037 0.103 0.000 0.627 18 A CB -0.813 18.165 19.000 -0.037 0.000 0.815 18 A HN 0.363 nan 8.150 nan 0.000 0.443 19 T N 0.358 114.913 114.554 0.002 0.000 2.708 19 T HA -0.027 4.324 4.350 0.002 0.000 0.266 19 T C 2.254 176.942 174.700 -0.020 0.000 1.037 19 T CA 1.641 63.721 62.100 -0.034 0.000 1.146 19 T CB -0.474 68.374 68.868 -0.032 0.000 0.865 19 T HN 0.586 nan 8.240 nan 0.000 0.435 20 A N 0.734 123.561 122.820 0.011 0.000 1.902 20 A HA -0.117 4.204 4.320 0.002 0.000 0.217 20 A C 2.053 179.671 177.584 0.056 0.000 1.181 20 A CA 1.673 53.714 52.037 0.007 0.000 0.623 20 A CB -1.121 17.868 19.000 -0.019 0.000 0.818 20 A HN 0.708 nan 8.150 nan 0.000 0.443 21 W N 0.834 122.073 121.300 -0.102 0.000 2.335 21 W HA -0.190 4.471 4.660 0.002 0.000 0.311 21 W C 2.060 178.536 176.519 -0.071 0.000 1.213 21 W CA 2.028 59.314 57.345 -0.098 0.000 1.274 21 W CB -0.411 28.985 29.460 -0.106 0.000 1.148 21 W HN 0.340 nan 8.180 nan 0.000 0.498 22 Q N 0.180 119.774 119.800 -0.343 0.000 2.079 22 Q HA -0.132 4.209 4.340 0.002 0.000 0.200 22 Q C 2.344 178.197 176.000 -0.246 0.000 0.974 22 Q CA 1.986 57.487 55.803 -0.502 0.000 0.840 22 Q CB -1.163 27.343 28.738 -0.387 0.000 0.898 22 Q HN 0.330 nan 8.270 nan 0.000 0.430 23 V N 1.176 121.018 119.914 -0.120 0.000 2.307 23 V HA -0.238 3.883 4.120 0.002 0.000 0.245 23 V C 2.390 178.498 176.094 0.023 0.000 1.045 23 V CA 1.799 64.083 62.300 -0.027 0.000 1.024 23 V CB -1.064 30.748 31.823 -0.018 0.000 0.651 23 V HN 0.324 nan 8.190 nan 0.000 0.449 24 A N -0.613 122.205 122.820 -0.002 0.000 1.902 24 A HA -0.215 4.106 4.320 0.002 0.000 0.217 24 A C 2.168 179.740 177.584 -0.019 0.000 1.181 24 A CA 1.654 53.699 52.037 0.013 0.000 0.623 24 A CB -0.449 18.568 19.000 0.029 0.000 0.818 24 A HN 0.586 nan 8.150 nan 0.000 0.443 25 E N -0.309 119.847 120.200 -0.073 0.000 2.204 25 E HA -0.152 4.199 4.350 0.002 0.000 0.195 25 E C 1.822 178.366 176.600 -0.094 0.000 0.990 25 E CA 0.738 57.082 56.400 -0.094 0.000 0.821 25 E CB -0.170 29.395 29.700 -0.226 0.000 0.750 25 E HN 0.562 nan 8.360 nan 0.000 0.477 26 R N -0.356 120.098 120.500 -0.077 0.000 2.313 26 R HA 0.031 4.372 4.340 0.002 0.000 0.199 26 R C 1.046 177.266 176.300 -0.133 0.000 0.958 26 R CA 0.517 56.593 56.100 -0.041 0.000 1.047 26 R CB 0.295 30.639 30.300 0.073 0.000 0.955 26 R HN 0.187 nan 8.270 nan 0.000 0.481 27 G N 1.148 109.859 108.800 -0.148 0.000 2.132 27 G HA2 -0.220 3.741 3.960 0.002 0.000 0.228 27 G HA3 -0.220 3.741 3.960 0.002 0.000 0.228 27 G C -0.278 174.378 174.900 -0.406 0.000 1.000 27 G CA -0.316 44.636 45.100 -0.247 0.000 0.693 27 G HN 0.394 nan 8.290 nan 0.000 0.515 28 H N -0.341 118.718 119.070 -0.019 0.000 2.616 28 H HA 0.481 5.038 4.556 0.002 0.000 0.353 28 H C 0.559 175.899 175.328 0.021 0.000 1.170 28 H CA -0.685 55.361 56.048 -0.003 0.000 1.212 28 H CB 1.076 30.833 29.762 -0.009 0.000 1.653 28 H HN 0.254 nan 8.280 nan 0.000 0.537 29 R N 1.051 121.652 120.500 0.168 0.000 2.248 29 R HA 0.355 4.697 4.340 0.002 0.000 0.328 29 R C -0.511 175.934 176.300 0.243 0.000 1.067 29 R CA -0.376 55.834 56.100 0.183 0.000 0.924 29 R CB 0.849 31.240 30.300 0.151 0.000 1.013 29 R HN 0.155 nan 8.270 nan 0.000 0.454 30 V N 5.359 125.380 119.914 0.179 0.000 2.789 30 V HA 0.518 4.639 4.120 0.002 0.000 0.311 30 V C -1.532 174.467 176.094 -0.158 0.000 1.073 30 V CA -1.098 61.223 62.300 0.035 0.000 0.921 30 V CB 2.043 33.864 31.823 -0.003 0.000 1.009 30 V HN 0.584 nan 8.190 nan 0.000 0.426 31 L N 6.882 127.837 121.223 -0.447 0.000 2.362 31 L HA 0.800 5.141 4.340 0.002 0.000 0.275 31 L C -1.050 175.595 176.870 -0.375 0.000 0.998 31 L CA -0.072 54.372 54.840 -0.660 0.000 0.820 31 L CB 2.071 43.300 42.059 -1.382 0.000 1.270 31 L HN 0.476 nan 8.230 nan 0.000 0.415 32 V N 6.325 126.097 119.914 -0.237 0.000 2.417 32 V HA 0.477 4.598 4.120 0.002 0.000 0.291 32 V C -0.245 175.794 176.094 -0.092 0.000 1.024 32 V CA -0.458 61.780 62.300 -0.103 0.000 0.861 32 V CB 1.540 33.389 31.823 0.043 0.000 0.985 32 V HN 0.620 nan 8.190 nan 0.000 0.436 33 L N 4.409 125.547 121.223 -0.141 0.000 2.305 33 L HA 0.642 4.983 4.340 0.002 0.000 0.284 33 L C -0.386 176.381 176.870 -0.172 0.000 1.013 33 L CA -0.397 54.345 54.840 -0.164 0.000 0.819 33 L CB 1.770 43.704 42.059 -0.208 0.000 1.227 33 L HN 0.637 nan 8.230 nan 0.000 0.417 34 E N 2.998 123.040 120.200 -0.263 0.000 2.191 34 E HA 0.270 4.621 4.350 0.002 0.000 0.263 34 E C 0.763 177.150 176.600 -0.356 0.000 0.881 34 E CA -0.729 55.435 56.400 -0.393 0.000 0.757 34 E CB 1.190 30.393 29.700 -0.828 0.000 1.147 34 E HN 0.509 nan 8.360 nan 0.000 0.414 35 R N 3.755 124.042 120.500 -0.356 0.000 2.096 35 R HA -0.090 4.251 4.340 0.002 0.000 0.235 35 R C 0.419 176.480 176.300 -0.399 0.000 1.127 35 R CA 1.056 56.909 56.100 -0.412 0.000 0.968 35 R CB -0.334 29.620 30.300 -0.576 0.000 0.861 35 R HN 0.501 nan 8.270 nan 0.000 0.440 36 H N 0.641 119.591 119.070 -0.199 0.000 3.664 36 H HA 0.274 4.832 4.556 0.002 0.000 0.191 36 H C 0.194 175.387 175.328 -0.224 0.000 1.583 36 H CA 0.507 56.458 56.048 -0.161 0.000 1.543 36 H CB -0.153 29.541 29.762 -0.113 0.000 0.687 36 H HN 0.180 nan 8.280 nan 0.000 0.729 37 T N -0.902 113.635 114.554 -0.029 0.000 2.940 37 T HA 0.469 4.820 4.350 0.002 0.000 0.288 37 T C -0.095 174.447 174.700 -0.263 0.000 1.033 37 T CA -0.705 61.312 62.100 -0.140 0.000 1.033 37 T CB 0.792 69.650 68.868 -0.017 0.000 1.079 37 T HN 0.033 nan 8.240 nan 0.000 0.496 38 F N 1.395 121.207 119.950 -0.230 0.000 2.496 38 F HA 0.391 4.919 4.527 0.002 0.000 0.344 38 F C 0.831 176.305 175.800 -0.543 0.000 1.155 38 F CA -0.523 57.156 58.000 -0.535 0.000 1.302 38 F CB -0.320 38.142 39.000 -0.897 0.000 1.159 38 F HN 0.699 nan 8.300 nan 0.000 0.595 39 F N -0.922 119.129 119.950 0.168 0.000 2.914 39 F HA -0.312 4.215 4.527 0.001 0.000 0.304 39 F C 0.473 176.296 175.800 0.039 0.000 0.712 39 F CA -0.136 57.905 58.000 0.069 0.000 1.211 39 F CB -2.878 36.124 39.000 0.003 0.000 1.515 39 F HN 0.481 nan 8.300 nan 0.000 0.350 40 N N 1.206 119.982 118.700 0.126 0.000 2.444 40 N HA 0.316 5.057 4.740 0.002 0.000 0.255 40 N C 0.278 175.837 175.510 0.082 0.000 1.255 40 N CA 0.050 53.147 53.050 0.078 0.000 0.933 40 N CB 0.459 38.972 38.487 0.043 0.000 1.143 40 N HN 0.372 nan 8.380 nan 0.000 0.453 41 E N -0.569 119.659 120.200 0.046 0.000 2.736 41 E HA 0.117 4.468 4.350 0.002 0.000 0.208 41 E C -0.408 176.215 176.600 0.037 0.000 0.996 41 E CA -0.022 56.403 56.400 0.041 0.000 1.104 41 E CB -0.295 29.416 29.700 0.018 0.000 1.111 41 E HN 0.664 nan 8.360 nan 0.000 0.455 42 N N -0.100 118.628 118.700 0.047 0.000 2.236 42 N HA 0.052 4.793 4.740 0.002 0.000 0.196 42 N C 0.736 176.317 175.510 0.119 0.000 1.114 42 N CA -0.176 52.908 53.050 0.057 0.000 0.859 42 N CB 0.955 39.438 38.487 -0.006 0.000 0.982 42 N HN 0.092 nan 8.380 nan 0.000 0.493 43 G N -0.369 108.506 108.800 0.125 0.000 3.410 43 G HA2 0.325 4.286 3.960 0.002 0.000 0.189 43 G HA3 0.325 4.286 3.960 0.002 0.000 0.189 43 G C 0.737 175.701 174.900 0.107 0.000 1.404 43 G CA -0.046 45.138 45.100 0.139 0.000 0.898 43 G HN 0.116 nan 8.290 nan 0.000 0.650 44 G N -0.783 108.083 108.800 0.110 0.000 3.088 44 G HA2 0.356 4.318 3.960 0.002 0.000 0.217 44 G HA3 0.356 4.318 3.960 0.002 0.000 0.217 44 G C 0.153 175.100 174.900 0.079 0.000 1.159 44 G CA 0.450 45.607 45.100 0.094 0.000 0.760 44 G HN 0.470 nan 8.290 nan 0.000 0.550 45 T N 1.363 115.975 114.554 0.097 0.000 2.821 45 T HA 0.574 4.925 4.350 0.002 0.000 0.307 45 T C -0.258 174.460 174.700 0.029 0.000 1.034 45 T CA -0.369 61.782 62.100 0.084 0.000 0.953 45 T CB 1.346 70.331 68.868 0.195 0.000 0.968 45 T HN 0.309 nan 8.240 nan 0.000 0.462 46 S N 1.816 117.489 115.700 -0.044 0.000 2.638 46 S HA 0.949 5.421 4.470 0.002 0.000 0.274 46 S C 0.265 174.800 174.600 -0.107 0.000 1.157 46 S CA -0.302 57.873 58.200 -0.042 0.000 0.826 46 S CB 1.593 64.788 63.200 -0.009 0.000 1.139 46 S HN 1.390 nan 8.310 nan 0.000 0.474 47 G N 0.682 109.433 108.800 -0.083 0.000 2.698 47 G HA2 0.267 4.229 3.960 0.002 0.000 0.233 47 G HA3 0.267 4.229 3.960 0.002 0.000 0.233 47 G C 0.614 175.441 174.900 -0.121 0.000 1.352 47 G CA 0.080 45.117 45.100 -0.106 0.000 0.879 47 G HN 1.968 nan 8.290 nan 0.000 0.567 48 A N -0.659 122.103 122.820 -0.098 0.000 2.229 48 A HA 0.558 4.879 4.320 0.002 0.000 0.211 48 A C 0.877 178.450 177.584 -0.020 0.000 1.193 48 A CA 1.863 53.903 52.037 0.005 0.000 0.879 48 A CB -0.062 19.057 19.000 0.198 0.000 0.911 48 A HN 1.504 nan 8.150 nan 0.000 0.492 49 E N -0.260 119.802 120.200 -0.229 0.000 2.408 49 E HA 0.640 4.991 4.350 0.002 0.000 0.275 49 E C -1.470 174.761 176.600 -0.615 0.000 0.935 49 E CA -0.896 55.344 56.400 -0.266 0.000 0.775 49 E CB 1.402 31.065 29.700 -0.062 0.000 1.277 49 E HN 0.021 nan 8.360 nan 0.000 0.455 50 R N 0.735 121.016 120.500 -0.365 0.000 2.698 50 R HA 0.356 4.697 4.340 0.002 0.000 0.275 50 R C -1.118 175.264 176.300 0.137 0.000 1.001 50 R CA -0.899 55.066 56.100 -0.225 0.000 0.896 50 R CB 1.387 31.446 30.300 -0.401 0.000 1.218 50 R HN 0.739 nan 8.270 nan 0.000 0.462 51 H N 0.616 119.816 119.070 0.218 0.000 2.481 51 H HA 0.346 4.903 4.556 0.002 0.000 0.339 51 H C -0.955 174.457 175.328 0.140 0.000 1.131 51 H CA -0.014 56.123 56.048 0.148 0.000 1.301 51 H CB 0.829 30.509 29.762 -0.137 0.000 1.476 51 H HN 0.453 nan 8.280 nan 0.000 0.529 52 W N 7.981 128.852 121.300 -0.714 0.000 2.516 52 W HA 0.289 4.950 4.660 0.002 0.000 0.293 52 W C -0.809 175.318 176.519 -0.652 0.000 1.006 52 W CA -1.307 55.726 57.345 -0.519 0.000 1.483 52 W CB 0.107 29.366 29.460 -0.336 0.000 1.316 52 W HN 0.774 nan 8.180 nan 0.000 0.411 53 R N 2.880 123.200 120.500 -0.300 0.000 2.560 53 R HA 0.515 4.857 4.340 0.002 0.000 0.270 53 R C 0.221 176.390 176.300 -0.219 0.000 1.074 53 R CA -0.645 55.278 56.100 -0.295 0.000 1.140 53 R CB 1.085 31.277 30.300 -0.180 0.000 1.073 53 R HN 0.410 nan 8.270 nan 0.000 0.527 54 L N 0.489 121.563 121.223 -0.248 0.000 2.408 54 L HA 0.027 4.368 4.340 0.002 0.000 0.215 54 L C 0.162 176.950 176.870 -0.136 0.000 1.081 54 L CA 0.900 55.694 54.840 -0.076 0.000 0.840 54 L CB -0.160 41.870 42.059 -0.050 0.000 1.002 54 L HN 0.780 nan 8.230 nan 0.000 0.468 55 Q N 0.542 120.085 119.800 -0.428 0.000 2.293 55 Q HA 0.166 4.507 4.340 0.002 0.000 0.263 55 Q C -1.753 173.836 176.000 -0.685 0.000 1.002 55 Q CA 0.148 55.660 55.803 -0.485 0.000 0.910 55 Q CB 0.434 28.820 28.738 -0.587 0.000 1.185 55 Q HN 0.378 nan 8.270 nan 0.000 0.401 56 Y N 0.333 120.642 120.300 0.015 0.000 2.571 56 Y HA 0.232 4.783 4.550 0.002 0.000 0.341 56 Y C 0.940 176.866 175.900 0.043 0.000 1.076 56 Y CA -0.529 57.630 58.100 0.099 0.000 1.029 56 Y CB 2.285 40.868 38.460 0.205 0.000 1.308 56 Y HN 0.662 nan 8.280 nan 0.000 0.461 57 T N -3.193 111.511 114.554 0.250 0.000 3.044 57 T HA 0.133 4.484 4.350 0.002 0.000 0.250 57 T C 0.072 174.857 174.700 0.142 0.000 1.081 57 T CA 0.008 62.191 62.100 0.137 0.000 1.040 57 T CB -0.058 68.878 68.868 0.113 0.000 0.962 57 T HN 0.485 nan 8.240 nan 0.000 0.506 58 Q N 1.759 121.680 119.800 0.203 0.000 2.377 58 Q HA 0.452 4.794 4.340 0.002 0.000 0.249 58 Q C 0.951 177.048 176.000 0.162 0.000 1.005 58 Q CA -0.275 55.618 55.803 0.150 0.000 0.912 58 Q CB 1.656 30.472 28.738 0.130 0.000 1.223 58 Q HN 0.218 nan 8.270 nan 0.000 0.459 59 E N 2.119 122.400 120.200 0.135 0.000 2.147 59 E HA -0.294 4.057 4.350 0.002 0.000 0.199 59 E C 0.868 177.578 176.600 0.183 0.000 1.005 59 E CA 1.723 58.219 56.400 0.161 0.000 0.810 59 E CB 0.135 29.904 29.700 0.114 0.000 0.736 59 E HN 0.714 nan 8.360 nan 0.000 0.460 60 D N -0.887 119.589 120.400 0.127 0.000 2.178 60 D HA -0.096 4.545 4.640 0.002 0.000 0.201 60 D C 1.759 178.100 176.300 0.068 0.000 0.980 60 D CA 0.794 54.855 54.000 0.101 0.000 0.842 60 D CB -0.020 40.842 40.800 0.103 0.000 0.948 60 D HN 0.269 nan 8.370 nan 0.000 0.472 61 L N -0.750 120.492 121.223 0.032 0.000 2.156 61 L HA -0.048 4.293 4.340 0.002 0.000 0.208 61 L C 2.152 178.966 176.870 -0.094 0.000 1.095 61 L CA 0.410 55.161 54.840 -0.148 0.000 0.770 61 L CB -0.376 41.318 42.059 -0.608 0.000 0.914 61 L HN 0.079 nan 8.230 nan 0.000 0.439 62 F N 0.527 120.464 119.950 -0.022 0.000 2.146 62 F HA -0.180 4.348 4.527 0.002 0.000 0.298 62 F C 2.878 178.766 175.800 0.147 0.000 1.096 62 F CA 1.152 59.263 58.000 0.184 0.000 1.275 62 F CB -0.073 39.050 39.000 0.204 0.000 1.008 62 F HN -0.115 nan 8.300 nan 0.000 0.480 63 R N 1.097 121.648 120.500 0.086 0.000 2.073 63 R HA -0.148 4.193 4.340 0.002 0.000 0.234 63 R C 2.193 178.461 176.300 -0.053 0.000 1.134 63 R CA 1.820 57.916 56.100 -0.007 0.000 0.952 63 R CB -0.952 29.387 30.300 0.063 0.000 0.850 63 R HN 0.419 nan 8.270 nan 0.000 0.433 64 L N 0.112 121.272 121.223 -0.105 0.000 2.046 64 L HA -0.160 4.181 4.340 0.002 0.000 0.208 64 L C 2.522 179.386 176.870 -0.011 0.000 1.077 64 L CA 1.789 56.448 54.840 -0.302 0.000 0.747 64 L CB -0.651 40.875 42.059 -0.888 0.000 0.896 64 L HN 0.211 nan 8.230 nan 0.000 0.432 65 T N 0.378 115.114 114.554 0.303 0.000 2.684 65 T HA -0.177 4.174 4.350 0.002 0.000 0.267 65 T C 1.939 176.852 174.700 0.355 0.000 1.036 65 T CA 1.350 63.854 62.100 0.674 0.000 1.148 65 T CB -0.247 68.985 68.868 0.606 0.000 0.863 65 T HN 0.209 nan 8.240 nan 0.000 0.436 66 L N 0.592 121.821 121.223 0.010 0.000 2.083 66 L HA -0.075 4.266 4.340 0.002 0.000 0.209 66 L C 2.618 179.532 176.870 0.073 0.000 1.083 66 L CA 1.402 56.218 54.840 -0.040 0.000 0.752 66 L CB -0.622 41.320 42.059 -0.196 0.000 0.899 66 L HN 0.356 nan 8.230 nan 0.000 0.433 67 E N -0.466 119.782 120.200 0.079 0.000 2.208 67 E HA -0.119 4.232 4.350 0.002 0.000 0.193 67 E C 2.023 178.688 176.600 0.108 0.000 0.988 67 E CA 1.436 57.901 56.400 0.108 0.000 0.828 67 E CB 0.025 29.787 29.700 0.104 0.000 0.763 67 E HN 0.464 nan 8.360 nan 0.000 0.478 68 T N 1.418 116.072 114.554 0.165 0.000 2.978 68 T HA -0.062 4.289 4.350 0.002 0.000 0.262 68 T C 1.794 176.719 174.700 0.375 0.000 1.063 68 T CA 0.178 62.384 62.100 0.176 0.000 1.140 68 T CB -0.112 68.896 68.868 0.233 0.000 0.886 68 T HN 0.012 nan 8.240 nan 0.000 0.470 69 L N 3.066 124.620 121.223 0.552 0.000 1.997 69 L HA -0.088 4.253 4.340 0.002 0.000 0.216 69 L C -0.687 176.387 176.870 0.340 0.000 1.074 69 L CA 2.187 57.351 54.840 0.540 0.000 0.763 69 L CB -1.317 40.903 42.059 0.268 0.000 0.890 69 L HN 0.144 nan 8.230 nan 0.000 0.434 70 P HA -0.183 nan 4.420 nan 0.000 0.219 70 P C 2.075 179.454 177.300 0.131 0.000 1.146 70 P CA 1.575 64.764 63.100 0.148 0.000 0.808 70 P CB -0.075 31.689 31.700 0.107 0.000 0.779 71 L N -2.837 118.442 121.223 0.094 0.000 2.109 71 L HA -0.044 4.297 4.340 0.002 0.000 0.207 71 L C 2.732 179.590 176.870 -0.020 0.000 1.086 71 L CA 1.338 56.172 54.840 -0.010 0.000 0.760 71 L CB -0.949 41.026 42.059 -0.141 0.000 0.910 71 L HN -0.029 nan 8.230 nan 0.000 0.437 72 W N 0.474 121.824 121.300 0.084 0.000 2.381 72 W HA -0.128 4.533 4.660 0.002 0.000 0.301 72 W C 2.793 179.357 176.519 0.075 0.000 1.205 72 W CA 0.348 57.740 57.345 0.078 0.000 1.285 72 W CB -0.074 29.473 29.460 0.146 0.000 1.133 72 W HN -0.039 nan 8.180 nan 0.000 0.521 73 R N 0.128 120.815 120.500 0.311 0.000 2.105 73 R HA -0.123 4.218 4.340 0.002 0.000 0.239 73 R C 2.109 178.498 176.300 0.147 0.000 1.135 73 R CA 1.567 57.784 56.100 0.196 0.000 0.967 73 R CB -1.727 28.661 30.300 0.147 0.000 0.861 73 R HN 0.256 nan 8.270 nan 0.000 0.442 74 A N 1.312 124.213 122.820 0.136 0.000 1.902 74 A HA -0.129 4.192 4.320 0.002 0.000 0.217 74 A C 2.221 179.890 177.584 0.141 0.000 1.181 74 A CA 1.130 53.242 52.037 0.125 0.000 0.623 74 A CB -0.527 18.544 19.000 0.119 0.000 0.818 74 A HN 0.220 nan 8.150 nan 0.000 0.443 75 L N 0.242 121.549 121.223 0.141 0.000 2.017 75 L HA -0.165 4.176 4.340 0.002 0.000 0.208 75 L C 2.144 179.042 176.870 0.048 0.000 1.073 75 L CA 2.511 57.392 54.840 0.069 0.000 0.745 75 L CB -0.799 41.256 42.059 -0.007 0.000 0.894 75 L HN 0.534 nan 8.230 nan 0.000 0.432 76 E N -1.006 119.263 120.200 0.116 0.000 2.085 76 E HA -0.252 4.100 4.350 0.002 0.000 0.194 76 E C 2.261 178.892 176.600 0.052 0.000 0.994 76 E CA 1.474 57.928 56.400 0.089 0.000 0.801 76 E CB -0.281 29.484 29.700 0.109 0.000 0.743 76 E HN 0.597 nan 8.360 nan 0.000 0.453 77 S N 0.376 116.114 115.700 0.063 0.000 2.348 77 S HA -0.166 4.305 4.470 0.002 0.000 0.221 77 S C 1.971 176.592 174.600 0.035 0.000 1.033 77 S CA 0.945 59.175 58.200 0.050 0.000 1.010 77 S CB -0.032 63.205 63.200 0.061 0.000 0.891 77 S HN 0.110 nan 8.310 nan 0.000 0.442 78 R N 0.871 121.393 120.500 0.038 0.000 2.105 78 R HA -0.070 4.271 4.340 0.002 0.000 0.239 78 R C 2.581 178.859 176.300 -0.036 0.000 1.135 78 R CA 1.541 57.650 56.100 0.014 0.000 0.967 78 R CB -1.767 28.550 30.300 0.029 0.000 0.861 78 R HN 0.781 nan 8.270 nan 0.000 0.442 79 C N -0.339 118.926 119.300 -0.057 0.000 2.791 79 C HA 0.316 4.777 4.460 0.002 0.000 0.270 79 C C 0.138 175.111 174.990 -0.029 0.000 1.257 79 C CA -0.628 58.349 59.018 -0.068 0.000 1.699 79 C CB -0.791 26.887 27.740 -0.103 0.000 1.904 79 C HN 0.489 nan 8.230 nan 0.000 0.603 80 E N 0.381 120.577 120.200 -0.006 0.000 2.252 80 E HA -0.255 4.096 4.350 0.002 0.000 0.218 80 E C -0.032 176.574 176.600 0.010 0.000 1.253 80 E CA 0.726 57.130 56.400 0.007 0.000 0.705 80 E CB -1.089 28.615 29.700 0.007 0.000 1.172 80 E HN 0.883 nan 8.360 nan 0.000 0.369 81 R N 0.580 121.088 120.500 0.014 0.000 2.522 81 R HA 0.282 4.623 4.340 0.002 0.000 0.273 81 R C -1.017 175.298 176.300 0.024 0.000 1.133 81 R CA -0.762 55.349 56.100 0.020 0.000 0.969 81 R CB 1.192 31.491 30.300 -0.002 0.000 1.235 81 R HN 0.002 nan 8.270 nan 0.000 0.433 82 R N 4.110 124.627 120.500 0.028 0.000 2.401 82 R HA 0.170 4.511 4.340 0.002 0.000 0.299 82 R C 0.565 176.836 176.300 -0.048 0.000 1.064 82 R CA 0.188 56.269 56.100 -0.032 0.000 1.000 82 R CB 0.685 30.950 30.300 -0.059 0.000 0.973 82 R HN 0.557 nan 8.270 nan 0.000 0.438 83 L N 2.955 124.128 121.223 -0.084 0.000 2.642 83 L HA 0.254 4.595 4.340 0.002 0.000 0.233 83 L C 0.209 176.964 176.870 -0.191 0.000 1.077 83 L CA 0.119 54.903 54.840 -0.092 0.000 0.879 83 L CB 0.403 42.480 42.059 0.031 0.000 1.151 83 L HN 0.473 nan 8.230 nan 0.000 0.495 84 I N -0.166 120.235 120.570 -0.282 0.000 2.377 84 I HA 0.297 4.468 4.170 0.002 0.000 0.293 84 I C -0.757 175.166 176.117 -0.325 0.000 0.987 84 I CA -0.289 60.868 61.300 -0.238 0.000 1.185 84 I CB 1.034 38.901 38.000 -0.221 0.000 1.341 84 I HN 0.043 nan 8.210 nan 0.000 0.455 85 H N 3.527 122.633 119.070 0.060 0.000 2.727 85 H HA 0.365 4.923 4.556 0.002 0.000 0.330 85 H C -0.661 174.713 175.328 0.078 0.000 0.986 85 H CA -0.636 55.469 56.048 0.095 0.000 1.251 85 H CB 1.192 31.051 29.762 0.161 0.000 1.493 85 H HN 0.365 nan 8.280 nan 0.000 0.515 86 E N 3.203 123.478 120.200 0.125 0.000 2.104 86 E HA 0.087 4.438 4.350 0.002 0.000 0.278 86 E C 0.759 177.467 176.600 0.179 0.000 1.127 86 E CA 0.012 56.478 56.400 0.110 0.000 0.897 86 E CB 0.144 29.878 29.700 0.058 0.000 1.043 86 E HN 0.699 nan 8.360 nan 0.000 0.410 87 I N -0.043 120.659 120.570 0.219 0.000 4.288 87 I HA 0.479 4.650 4.170 0.002 0.000 0.331 87 I C 0.815 177.106 176.117 0.290 0.000 1.322 87 I CA -0.206 61.260 61.300 0.275 0.000 1.149 87 I CB 0.431 38.591 38.000 0.267 0.000 1.112 87 I HN 0.418 nan 8.210 nan 0.000 0.403 88 G N 1.413 110.376 108.800 0.271 0.000 2.629 88 G HA2 -0.058 3.904 3.960 0.002 0.000 0.686 88 G HA3 -0.058 3.904 3.960 0.002 0.000 0.686 88 G C -0.702 174.421 174.900 0.371 0.000 1.232 88 G CA -0.150 45.113 45.100 0.272 0.000 0.803 88 G HN 0.337 nan 8.290 nan 0.000 0.638 89 S N -0.247 115.659 115.700 0.344 0.000 2.707 89 S HA 0.602 5.074 4.470 0.002 0.000 0.312 89 S C -0.487 174.313 174.600 0.332 0.000 1.116 89 S CA -0.562 57.898 58.200 0.433 0.000 1.078 89 S CB 0.929 64.361 63.200 0.387 0.000 0.997 89 S HN 1.618 nan 8.310 nan 0.000 0.477 90 L N 6.322 127.781 121.223 0.394 0.000 2.280 90 L HA 0.739 5.080 4.340 0.002 0.000 0.287 90 L C -1.751 175.403 176.870 0.474 0.000 1.023 90 L CA -0.186 54.812 54.840 0.263 0.000 0.819 90 L CB 0.445 42.560 42.059 0.094 0.000 1.212 90 L HN 0.677 nan 8.230 nan 0.000 0.420 91 W N 7.232 128.351 121.300 -0.303 0.000 2.471 91 W HA 0.572 5.234 4.660 0.002 0.000 0.318 91 W C -0.659 175.658 176.519 -0.336 0.000 1.034 91 W CA -1.030 56.138 57.345 -0.295 0.000 1.224 91 W CB 1.313 30.296 29.460 -0.796 0.000 1.335 91 W HN 0.455 nan 8.180 nan 0.000 0.452 92 F N 0.985 120.921 119.950 -0.022 0.000 2.662 92 F HA 0.939 5.467 4.527 0.002 0.000 0.312 92 F C 0.255 175.928 175.800 -0.212 0.000 1.113 92 F CA -0.779 57.099 58.000 -0.203 0.000 0.951 92 F CB 1.318 40.189 39.000 -0.214 0.000 1.344 92 F HN 0.702 nan 8.300 nan 0.000 0.462 93 G N 0.820 109.410 108.800 -0.349 0.000 2.217 93 G HA2 0.051 4.012 3.960 0.002 0.000 0.173 93 G HA3 0.051 4.012 3.960 0.002 0.000 0.173 93 G C -1.855 172.629 174.900 -0.694 0.000 1.324 93 G CA -0.311 44.137 45.100 -1.087 0.000 1.225 93 G HN 0.996 nan 8.290 nan 0.000 0.494 94 D N 1.786 121.897 120.400 -0.483 0.000 2.336 94 D HA 0.405 5.047 4.640 0.002 0.000 0.249 94 D C 1.927 178.180 176.300 -0.079 0.000 1.213 94 D CA 0.668 54.606 54.000 -0.104 0.000 0.870 94 D CB 1.067 41.867 40.800 0.001 0.000 1.076 94 D HN 0.630 nan 8.370 nan 0.000 0.483 95 T N 0.390 114.941 114.554 -0.005 0.000 3.163 95 T HA -0.033 4.318 4.350 0.002 0.000 0.260 95 T C 0.633 175.341 174.700 0.013 0.000 1.156 95 T CA 0.448 62.552 62.100 0.007 0.000 1.072 95 T CB 0.267 69.261 68.868 0.210 0.000 0.937 95 T HN 0.270 nan 8.240 nan 0.000 0.528 96 D N 0.336 120.750 120.400 0.023 0.000 2.449 96 D HA 0.200 4.841 4.640 0.002 0.000 0.210 96 D C 0.586 176.899 176.300 0.022 0.000 1.094 96 D CA -0.148 53.868 54.000 0.026 0.000 0.846 96 D CB 0.665 41.489 40.800 0.040 0.000 1.003 96 D HN 0.314 nan 8.370 nan 0.000 0.504 97 V N 1.865 121.796 119.914 0.028 0.000 2.673 97 V HA 0.017 4.138 4.120 0.002 0.000 0.303 97 V C -0.084 176.042 176.094 0.054 0.000 1.046 97 V CA 0.067 62.391 62.300 0.041 0.000 1.126 97 V CB 1.251 33.104 31.823 0.050 0.000 0.934 97 V HN -0.204 nan 8.190 nan 0.000 0.487 98 V N 7.288 127.220 119.914 0.031 0.000 2.370 98 V HA 0.588 4.709 4.120 0.002 0.000 0.279 98 V C 0.394 176.487 176.094 -0.003 0.000 1.029 98 V CA 0.283 62.596 62.300 0.022 0.000 0.870 98 V CB 1.400 33.227 31.823 0.006 0.000 0.984 98 V HN 1.144 nan 8.190 nan 0.000 0.451 99 T N 0.642 115.186 114.554 -0.016 0.000 2.864 99 T HA 0.311 4.663 4.350 0.002 0.000 0.289 99 T C 0.919 175.536 174.700 -0.140 0.000 1.082 99 T CA -0.424 61.620 62.100 -0.094 0.000 1.009 99 T CB 1.480 70.251 68.868 -0.162 0.000 1.234 99 T HN 0.498 nan 8.240 nan 0.000 0.526 100 N N 0.155 118.745 118.700 -0.184 0.000 2.443 100 N HA -0.122 4.620 4.740 0.002 0.000 0.184 100 N C 1.098 176.435 175.510 -0.289 0.000 1.037 100 N CA 1.232 54.153 53.050 -0.215 0.000 0.896 100 N CB -0.411 37.934 38.487 -0.238 0.000 0.959 100 N HN 0.803 nan 8.380 nan 0.000 0.442 101 E N -0.095 119.859 120.200 -0.409 0.000 2.442 101 E HA 0.250 4.601 4.350 0.002 0.000 0.195 101 E C 0.699 177.097 176.600 -0.337 0.000 1.030 101 E CA 0.462 56.502 56.400 -0.600 0.000 0.869 101 E CB 0.024 28.848 29.700 -1.460 0.000 0.857 101 E HN 0.458 nan 8.360 nan 0.000 0.505 102 G N -0.142 108.563 108.800 -0.159 0.000 2.337 102 G HA2 -0.178 3.783 3.960 0.002 0.000 0.197 102 G HA3 -0.178 3.783 3.960 0.002 0.000 0.197 102 G C -1.293 173.664 174.900 0.093 0.000 1.238 102 G CA -0.255 44.855 45.100 0.017 0.000 1.119 102 G HN 0.301 nan 8.290 nan 0.000 0.514 103 Q N -0.623 119.229 119.800 0.086 0.000 2.315 103 Q HA 0.612 4.954 4.340 0.002 0.000 0.273 103 Q C 0.972 176.939 176.000 -0.054 0.000 1.053 103 Q CA -0.812 54.978 55.803 -0.021 0.000 0.817 103 Q CB 1.926 30.677 28.738 0.021 0.000 1.326 103 Q HN 0.561 nan 8.270 nan 0.000 0.423 104 I N 1.431 121.813 120.570 -0.314 0.000 2.099 104 I HA -0.310 3.862 4.170 0.002 0.000 0.239 104 I C 2.236 178.471 176.117 0.197 0.000 1.066 104 I CA 1.930 63.194 61.300 -0.060 0.000 1.324 104 I CB -0.404 37.431 38.000 -0.276 0.000 1.037 104 I HN 0.785 nan 8.210 nan 0.000 0.401 105 S N 1.202 116.988 115.700 0.144 0.000 2.365 105 S HA -0.172 4.299 4.470 0.002 0.000 0.225 105 S C 2.204 176.842 174.600 0.063 0.000 1.039 105 S CA 1.311 59.594 58.200 0.138 0.000 1.033 105 S CB -1.624 61.628 63.200 0.088 0.000 0.887 105 S HN 0.514 nan 8.310 nan 0.000 0.447 106 G N 1.337 110.168 108.800 0.052 0.000 2.440 106 G HA2 -0.162 3.799 3.960 0.002 0.000 0.218 106 G HA3 -0.162 3.799 3.960 0.002 0.000 0.218 106 G C 1.513 176.426 174.900 0.022 0.000 1.154 106 G CA 1.497 46.617 45.100 0.033 0.000 0.767 106 G HN 0.566 nan 8.290 nan 0.000 0.552 107 T N 1.524 116.119 114.554 0.067 0.000 2.821 107 T HA 0.071 4.422 4.350 0.002 0.000 0.267 107 T C 2.765 177.337 174.700 -0.212 0.000 1.046 107 T CA 1.340 63.439 62.100 -0.002 0.000 1.139 107 T CB -0.284 68.670 68.868 0.144 0.000 0.871 107 T HN 0.374 nan 8.240 nan 0.000 0.454 108 A N 1.161 123.852 122.820 -0.214 0.000 2.015 108 A HA 0.260 4.581 4.320 0.002 0.000 0.219 108 A C 2.545 179.979 177.584 -0.251 0.000 1.163 108 A CA 1.552 53.308 52.037 -0.467 0.000 0.646 108 A CB -0.783 18.077 19.000 -0.233 0.000 0.806 108 A HN 0.496 nan 8.150 nan 0.000 0.448 109 A N -1.138 121.610 122.820 -0.121 0.000 1.929 109 A HA 0.011 4.332 4.320 0.002 0.000 0.216 109 A C 2.078 179.613 177.584 -0.082 0.000 1.176 109 A CA 1.879 53.873 52.037 -0.072 0.000 0.628 109 A CB -0.401 18.574 19.000 -0.042 0.000 0.816 109 A HN 0.489 nan 8.150 nan 0.000 0.444 110 M N -0.539 118.999 119.600 -0.102 0.000 2.229 110 M HA 0.020 4.501 4.480 0.002 0.000 0.264 110 M C 1.943 178.147 176.300 -0.160 0.000 1.063 110 M CA 1.538 56.773 55.300 -0.108 0.000 1.114 110 M CB -0.612 31.938 32.600 -0.084 0.000 1.387 110 M HN 0.411 nan 8.290 nan 0.000 0.420 111 M N -0.714 118.761 119.600 -0.209 0.000 2.156 111 M HA -0.169 4.313 4.480 0.002 0.000 0.264 111 M C 1.489 177.755 176.300 -0.057 0.000 1.067 111 M CA 1.309 56.493 55.300 -0.194 0.000 1.131 111 M CB -0.737 31.679 32.600 -0.306 0.000 1.368 111 M HN 0.153 nan 8.290 nan 0.000 0.416 112 D N 0.817 121.219 120.400 0.003 0.000 2.104 112 D HA -0.194 4.447 4.640 0.002 0.000 0.194 112 D C 1.833 178.120 176.300 -0.023 0.000 0.994 112 D CA 1.386 55.409 54.000 0.038 0.000 0.830 112 D CB -0.320 40.500 40.800 0.033 0.000 0.959 112 D HN 0.353 nan 8.370 nan 0.000 0.452 113 K N 0.451 120.820 120.400 -0.052 0.000 2.057 113 K HA -0.054 4.267 4.320 0.002 0.000 0.206 113 K C 1.910 178.460 176.600 -0.084 0.000 1.050 113 K CA 0.721 56.973 56.287 -0.059 0.000 0.935 113 K CB -0.052 32.413 32.500 -0.059 0.000 0.715 113 K HN 0.121 nan 8.250 nan 0.000 0.439 114 L N 0.942 122.076 121.223 -0.148 0.000 2.591 114 L HA 0.102 4.443 4.340 0.002 0.000 0.228 114 L C 0.063 176.850 176.870 -0.137 0.000 1.133 114 L CA -0.082 54.627 54.840 -0.219 0.000 0.880 114 L CB 0.207 41.950 42.059 -0.527 0.000 1.033 114 L HN 0.114 nan 8.230 nan 0.000 0.450 115 S N -0.361 115.294 115.700 -0.075 0.000 3.812 115 S HA -0.109 4.362 4.470 0.002 0.000 0.341 115 S C 0.060 174.656 174.600 -0.007 0.000 1.057 115 S CA 0.016 58.201 58.200 -0.025 0.000 1.015 115 S CB -1.636 61.563 63.200 -0.000 0.000 0.893 115 S HN 0.138 nan 8.310 nan 0.000 0.476 116 V N 2.915 122.815 119.914 -0.023 0.000 2.383 116 V HA 0.340 4.461 4.120 0.002 0.000 0.275 116 V C 1.007 177.143 176.094 0.070 0.000 1.036 116 V CA -0.760 61.547 62.300 0.011 0.000 0.889 116 V CB 1.157 32.945 31.823 -0.058 0.000 0.985 116 V HN 0.596 nan 8.190 nan 0.000 0.459 117 R N 4.931 125.463 120.500 0.052 0.000 2.594 117 R HA 0.533 4.874 4.340 0.002 0.000 0.272 117 R C -0.824 175.555 176.300 0.130 0.000 1.074 117 R CA -0.267 55.849 56.100 0.027 0.000 1.105 117 R CB 0.481 30.785 30.300 0.008 0.000 1.008 117 R HN 0.766 nan 8.270 nan 0.000 0.472 118 Y N -2.493 117.803 120.300 -0.006 0.000 2.702 118 Y HA 0.420 4.971 4.550 0.002 0.000 0.336 118 Y C -1.883 174.089 175.900 0.122 0.000 1.203 118 Y CA -1.422 56.700 58.100 0.037 0.000 1.072 118 Y CB 1.399 39.806 38.460 -0.089 0.000 1.327 118 Y HN 0.674 nan 8.280 nan 0.000 0.456 119 E N 2.135 122.545 120.200 0.351 0.000 2.187 119 E HA 0.144 4.495 4.350 0.002 0.000 0.268 119 E C -1.705 175.183 176.600 0.481 0.000 0.896 119 E CA -0.805 55.764 56.400 0.283 0.000 0.766 119 E CB 2.128 31.960 29.700 0.220 0.000 1.142 119 E HN 0.640 nan 8.360 nan 0.000 0.408 120 W N 5.867 127.340 121.300 0.287 0.000 2.316 120 W HA 0.385 5.046 4.660 0.002 0.000 0.311 120 W C -1.431 175.224 176.519 0.226 0.000 1.217 120 W CA -0.355 57.187 57.345 0.327 0.000 1.199 120 W CB 0.650 30.281 29.460 0.285 0.000 1.202 120 W HN 0.476 nan 8.180 nan 0.000 0.528 121 L N 6.025 127.134 121.223 -0.191 0.000 2.354 121 L HA 0.473 4.814 4.340 0.002 0.000 0.264 121 L C 0.122 176.942 176.870 -0.084 0.000 1.008 121 L CA -1.215 53.598 54.840 -0.044 0.000 0.819 121 L CB 2.159 44.222 42.059 0.007 0.000 1.339 121 L HN 0.225 nan 8.230 nan 0.000 0.420 122 K N 0.443 120.868 120.400 0.042 0.000 2.185 122 K HA 0.500 4.821 4.320 0.002 0.000 0.240 122 K C 0.675 177.295 176.600 0.034 0.000 0.983 122 K CA -0.443 55.889 56.287 0.076 0.000 0.873 122 K CB 1.728 34.295 32.500 0.111 0.000 1.118 122 K HN 0.676 nan 8.250 nan 0.000 0.441 123 A N 0.814 123.671 122.820 0.062 0.000 1.958 123 A HA -0.217 4.104 4.320 0.002 0.000 0.221 123 A C 2.161 179.741 177.584 -0.007 0.000 1.178 123 A CA 2.796 54.854 52.037 0.035 0.000 0.642 123 A CB -0.754 18.285 19.000 0.065 0.000 0.816 123 A HN 0.785 nan 8.150 nan 0.000 0.453 124 T N -0.949 113.607 114.554 0.004 0.000 2.867 124 T HA -0.112 4.239 4.350 0.002 0.000 0.268 124 T C 1.479 176.156 174.700 -0.038 0.000 1.057 124 T CA 1.653 63.744 62.100 -0.015 0.000 1.136 124 T CB -0.511 68.355 68.868 -0.004 0.000 0.874 124 T HN 0.508 nan 8.240 nan 0.000 0.466 125 D N 0.739 121.119 120.400 -0.033 0.000 2.149 125 D HA 0.027 4.669 4.640 0.002 0.000 0.201 125 D C 2.055 178.281 176.300 -0.123 0.000 0.972 125 D CA 0.804 54.763 54.000 -0.068 0.000 0.835 125 D CB -0.244 40.541 40.800 -0.025 0.000 0.966 125 D HN 0.451 nan 8.370 nan 0.000 0.476 126 I N 1.280 121.808 120.570 -0.069 0.000 2.226 126 I HA -0.215 3.956 4.170 0.002 0.000 0.245 126 I C 2.247 178.380 176.117 0.027 0.000 1.100 126 I CA 1.109 62.401 61.300 -0.014 0.000 1.374 126 I CB -0.128 37.731 38.000 -0.234 0.000 1.057 126 I HN -0.028 nan 8.210 nan 0.000 0.413 127 E N 0.334 120.522 120.200 -0.020 0.000 2.072 127 E HA -0.218 4.133 4.350 0.002 0.000 0.190 127 E C 2.240 178.799 176.600 -0.068 0.000 0.982 127 E CA 0.701 57.104 56.400 0.006 0.000 0.803 127 E CB -0.135 29.557 29.700 -0.013 0.000 0.755 127 E HN 0.388 nan 8.360 nan 0.000 0.453 128 R N 1.340 121.772 120.500 -0.114 0.000 2.070 128 R HA -0.103 4.238 4.340 0.002 0.000 0.233 128 R C 2.307 178.471 176.300 -0.225 0.000 1.137 128 R CA 1.435 57.449 56.100 -0.144 0.000 0.945 128 R CB 0.042 30.265 30.300 -0.129 0.000 0.845 128 R HN 0.020 nan 8.270 nan 0.000 0.430 129 R N -1.039 119.225 120.500 -0.394 0.000 2.090 129 R HA -0.051 4.290 4.340 0.002 0.000 0.228 129 R C 1.380 177.260 176.300 -0.699 0.000 1.110 129 R CA 1.188 56.890 56.100 -0.663 0.000 0.973 129 R CB 0.038 29.678 30.300 -1.100 0.000 0.869 129 R HN 0.260 nan 8.270 nan 0.000 0.440 130 F N -1.455 118.479 119.950 -0.027 0.000 2.682 130 F HA 0.391 4.919 4.527 0.002 0.000 0.308 130 F C 1.365 177.004 175.800 -0.268 0.000 1.093 130 F CA 0.066 58.017 58.000 -0.083 0.000 1.244 130 F CB 0.790 39.822 39.000 0.053 0.000 1.052 130 F HN 0.154 nan 8.300 nan 0.000 0.573 131 G N 0.148 108.879 108.800 -0.116 0.000 2.176 131 G HA2 -0.300 3.662 3.960 0.002 0.000 0.253 131 G HA3 -0.300 3.662 3.960 0.002 0.000 0.253 131 G C 0.244 174.978 174.900 -0.276 0.000 0.979 131 G CA -0.459 44.515 45.100 -0.209 0.000 0.641 131 G HN 0.194 nan 8.290 nan 0.000 0.530 132 F N 0.990 120.851 119.950 -0.149 0.000 2.496 132 F HA 0.656 5.184 4.527 0.002 0.000 0.344 132 F C 1.315 177.021 175.800 -0.158 0.000 1.155 132 F CA 0.042 57.925 58.000 -0.195 0.000 1.302 132 F CB 0.603 39.460 39.000 -0.238 0.000 1.159 132 F HN -0.060 nan 8.300 nan 0.000 0.595 133 R N 0.091 120.616 120.500 0.042 0.000 2.837 133 R HA 0.419 4.760 4.340 0.002 0.000 0.271 133 R C 0.243 176.570 176.300 0.045 0.000 0.993 133 R CA -0.619 55.471 56.100 -0.017 0.000 0.931 133 R CB 1.440 31.677 30.300 -0.104 0.000 1.206 133 R HN 0.784 nan 8.270 nan 0.000 0.474 134 G N 1.271 110.076 108.800 0.008 0.000 2.283 134 G HA2 -0.272 3.690 3.960 0.002 0.000 0.280 134 G HA3 -0.272 3.690 3.960 0.002 0.000 0.280 134 G C 0.025 174.975 174.900 0.085 0.000 1.029 134 G CA 0.457 45.577 45.100 0.033 0.000 0.840 134 G HN 0.328 nan 8.290 nan 0.000 0.505 135 L N 0.006 121.229 121.223 -0.001 0.000 2.397 135 L HA 0.339 4.681 4.340 0.002 0.000 0.271 135 L C -1.493 175.245 176.870 -0.220 0.000 1.148 135 L CA -2.045 52.714 54.840 -0.134 0.000 0.825 135 L CB 0.599 42.642 42.059 -0.026 0.000 1.117 135 L HN -0.088 nan 8.230 nan 0.000 0.456 136 P HA 0.043 nan 4.420 nan 0.000 0.266 136 P C 0.108 177.284 177.300 -0.208 0.000 1.195 136 P CA -0.246 62.623 63.100 -0.386 0.000 0.768 136 P CB 0.474 31.780 31.700 -0.657 0.000 0.838 137 R N 2.212 122.663 120.500 -0.081 0.000 2.285 137 R HA -0.084 4.257 4.340 0.002 0.000 0.213 137 R C 0.540 176.877 176.300 0.062 0.000 1.068 137 R CA 1.129 57.228 56.100 -0.002 0.000 1.004 137 R CB -0.760 29.543 30.300 0.005 0.000 0.873 137 R HN 0.620 nan 8.270 nan 0.000 0.467 138 D N -1.932 118.516 120.400 0.081 0.000 2.339 138 D HA -0.079 4.563 4.640 0.002 0.000 0.217 138 D C 0.026 176.510 176.300 0.307 0.000 1.050 138 D CA -0.157 53.944 54.000 0.168 0.000 0.856 138 D CB -0.244 40.646 40.800 0.151 0.000 0.922 138 D HN -0.083 nan 8.370 nan 0.000 0.518 139 Y N 1.680 122.038 120.300 0.097 0.000 2.425 139 Y HA 0.379 4.930 4.550 0.002 0.000 0.331 139 Y C 0.934 176.898 175.900 0.106 0.000 1.157 139 Y CA -0.834 57.339 58.100 0.121 0.000 1.372 139 Y CB 0.342 38.896 38.460 0.156 0.000 1.253 139 Y HN -0.009 nan 8.280 nan 0.000 0.536 140 E N 0.385 120.699 120.200 0.190 0.000 2.459 140 E HA 0.786 5.137 4.350 0.002 0.000 0.275 140 E C -0.530 175.939 176.600 -0.218 0.000 0.987 140 E CA -0.977 55.435 56.400 0.021 0.000 0.828 140 E CB 2.781 32.618 29.700 0.229 0.000 1.428 140 E HN 0.702 nan 8.360 nan 0.000 0.457 141 G N -0.043 108.330 108.800 -0.712 0.000 2.325 141 G HA2 0.437 4.398 3.960 0.002 0.000 0.295 141 G HA3 0.437 4.398 3.960 0.002 0.000 0.295 141 G C -1.994 172.348 174.900 -0.931 0.000 1.274 141 G CA -0.651 43.981 45.100 -0.780 0.000 0.857 141 G HN 0.387 nan 8.290 nan 0.000 0.499 142 F N -1.540 118.166 119.950 -0.407 0.000 2.629 142 F HA 0.907 5.436 4.527 0.002 0.000 0.316 142 F C -1.247 174.579 175.800 0.043 0.000 1.081 142 F CA -1.832 56.079 58.000 -0.148 0.000 0.954 142 F CB 2.006 40.968 39.000 -0.063 0.000 1.337 142 F HN 0.584 nan 8.300 nan 0.000 0.474 143 L N 2.683 124.175 121.223 0.448 0.000 2.343 143 L HA 0.475 4.816 4.340 0.002 0.000 0.278 143 L C -1.002 176.119 176.870 0.417 0.000 0.996 143 L CA -0.442 54.614 54.840 0.359 0.000 0.831 143 L CB 1.537 43.789 42.059 0.322 0.000 1.232 143 L HN 0.763 nan 8.230 nan 0.000 0.413 144 Q N 7.283 127.306 119.800 0.372 0.000 2.390 144 Q HA 0.361 4.703 4.340 0.002 0.000 0.249 144 Q C -2.082 174.029 176.000 0.185 0.000 0.996 144 Q CA -2.170 53.774 55.803 0.235 0.000 0.899 144 Q CB 1.765 30.574 28.738 0.119 0.000 1.216 144 Q HN 0.516 nan 8.270 nan 0.000 0.465 145 P HA -0.113 nan 4.420 nan 0.000 0.222 145 P C -0.001 177.360 177.300 0.102 0.000 1.147 145 P CA 0.915 64.103 63.100 0.146 0.000 0.790 145 P CB 0.555 32.334 31.700 0.132 0.000 0.780 146 D N 0.011 120.444 120.400 0.055 0.000 2.340 146 D HA 0.052 4.694 4.640 0.002 0.000 0.220 146 D C 1.357 177.622 176.300 -0.058 0.000 1.039 146 D CA 0.270 54.263 54.000 -0.012 0.000 0.866 146 D CB -0.280 40.491 40.800 -0.048 0.000 0.913 146 D HN 0.148 nan 8.370 nan 0.000 0.523 147 G N 0.411 109.219 108.800 0.013 0.000 2.353 147 G HA2 0.360 4.321 3.960 0.002 0.000 0.239 147 G HA3 0.360 4.321 3.960 0.002 0.000 0.239 147 G C 0.386 175.310 174.900 0.041 0.000 1.295 147 G CA 0.022 45.129 45.100 0.011 0.000 0.884 147 G HN 0.159 nan 8.290 nan 0.000 0.537 148 G N -0.672 108.082 108.800 -0.076 0.000 2.569 148 G HA2 0.619 4.580 3.960 0.002 0.000 0.300 148 G HA3 0.619 4.580 3.960 0.002 0.000 0.300 148 G C -0.836 174.166 174.900 0.170 0.000 1.269 148 G CA -0.360 44.770 45.100 0.050 0.000 0.959 148 G HN 0.735 nan 8.290 nan 0.000 0.478 149 T N -0.259 114.450 114.554 0.258 0.000 2.885 149 T HA 0.654 5.006 4.350 0.002 0.000 0.285 149 T C -0.654 174.202 174.700 0.259 0.000 1.019 149 T CA -0.484 61.810 62.100 0.323 0.000 1.010 149 T CB 0.806 69.898 68.868 0.373 0.000 1.022 149 T HN 0.321 nan 8.240 nan 0.000 0.466 150 I N 3.331 123.976 120.570 0.126 0.000 2.433 150 I HA 0.305 4.477 4.170 0.002 0.000 0.292 150 I C -0.294 175.668 176.117 -0.258 0.000 1.001 150 I CA -0.956 60.290 61.300 -0.091 0.000 1.119 150 I CB 1.818 39.702 38.000 -0.193 0.000 1.289 150 I HN 0.546 nan 8.210 nan 0.000 0.438 151 D N 6.034 126.105 120.400 -0.547 0.000 2.367 151 D HA 0.064 4.705 4.640 0.002 0.000 0.255 151 D C 0.882 176.859 176.300 -0.538 0.000 1.300 151 D CA 0.158 53.471 54.000 -1.144 0.000 0.959 151 D CB 1.087 41.126 40.800 -1.269 0.000 1.064 151 D HN 0.265 nan 8.370 nan 0.000 0.509 152 V N 5.284 124.904 119.914 -0.490 0.000 2.261 152 V HA -0.239 3.883 4.120 0.002 0.000 0.246 152 V C 2.482 178.488 176.094 -0.147 0.000 1.047 152 V CA 1.664 63.724 62.300 -0.400 0.000 1.015 152 V CB -0.352 31.128 31.823 -0.572 0.000 0.642 152 V HN 0.540 nan 8.190 nan 0.000 0.446 153 R N 0.264 120.639 120.500 -0.208 0.000 2.096 153 R HA -0.074 4.268 4.340 0.002 0.000 0.235 153 R C 2.460 178.653 176.300 -0.177 0.000 1.127 153 R CA 1.381 57.384 56.100 -0.161 0.000 0.968 153 R CB -0.818 29.384 30.300 -0.163 0.000 0.861 153 R HN 0.582 nan 8.270 nan 0.000 0.440 154 G N 0.090 108.740 108.800 -0.250 0.000 2.408 154 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 154 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 154 G C 1.329 176.185 174.900 -0.073 0.000 1.150 154 G CA 1.087 46.070 45.100 -0.194 0.000 0.776 154 G HN 0.221 nan 8.290 nan 0.000 0.542 155 T N 1.370 115.931 114.554 0.010 0.000 2.708 155 T HA -0.032 4.319 4.350 0.002 0.000 0.266 155 T C 2.442 177.216 174.700 0.124 0.000 1.037 155 T CA 0.915 63.103 62.100 0.146 0.000 1.146 155 T CB -0.215 68.892 68.868 0.397 0.000 0.865 155 T HN 0.143 nan 8.240 nan 0.000 0.435 156 L N 0.758 122.088 121.223 0.178 0.000 2.046 156 L HA -0.102 4.239 4.340 0.002 0.000 0.208 156 L C 3.059 180.101 176.870 0.288 0.000 1.077 156 L CA 1.267 56.272 54.840 0.276 0.000 0.747 156 L CB -0.707 41.597 42.059 0.407 0.000 0.896 156 L HN 0.238 nan 8.230 nan 0.000 0.432 157 A N 0.071 122.926 122.820 0.059 0.000 1.883 157 A HA -0.230 4.091 4.320 0.002 0.000 0.217 157 A C 2.538 180.159 177.584 0.061 0.000 1.186 157 A CA 1.970 53.999 52.037 -0.012 0.000 0.624 157 A CB -0.813 18.078 19.000 -0.181 0.000 0.822 157 A HN 0.420 nan 8.150 nan 0.000 0.444 158 A N -0.231 122.577 122.820 -0.020 0.000 1.865 158 A HA -0.079 4.242 4.320 0.002 0.000 0.217 158 A C 2.204 179.668 177.584 -0.199 0.000 1.191 158 A CA 1.613 53.582 52.037 -0.113 0.000 0.623 158 A CB -0.710 18.207 19.000 -0.139 0.000 0.826 158 A HN 0.484 nan 8.150 nan 0.000 0.444 159 L N -2.202 118.934 121.223 -0.145 0.000 2.046 159 L HA -0.156 4.185 4.340 0.002 0.000 0.208 159 L C 2.517 179.322 176.870 -0.110 0.000 1.077 159 L CA 1.691 56.408 54.840 -0.205 0.000 0.747 159 L CB -0.609 41.411 42.059 -0.065 0.000 0.896 159 L HN 0.513 nan 8.230 nan 0.000 0.432 160 F N 1.361 121.268 119.950 -0.072 0.000 2.075 160 F HA -0.290 4.239 4.527 0.002 0.000 0.297 160 F C 2.807 178.530 175.800 -0.128 0.000 1.113 160 F CA 2.230 60.169 58.000 -0.101 0.000 1.218 160 F CB -0.377 38.664 39.000 0.067 0.000 0.984 160 F HN 0.163 nan 8.300 nan 0.000 0.472 161 T N -0.786 113.832 114.554 0.106 0.000 2.777 161 T HA -0.198 4.154 4.350 0.002 0.000 0.266 161 T C 2.111 176.707 174.700 -0.173 0.000 1.040 161 T CA 1.701 63.801 62.100 0.001 0.000 1.141 161 T CB -1.056 67.840 68.868 0.046 0.000 0.868 161 T HN 0.390 nan 8.240 nan 0.000 0.444 162 L N 1.051 122.101 121.223 -0.288 0.000 2.056 162 L HA 0.047 4.388 4.340 0.002 0.000 0.207 162 L C 3.369 180.103 176.870 -0.227 0.000 1.078 162 L CA 1.211 55.814 54.840 -0.395 0.000 0.749 162 L CB -0.808 40.658 42.059 -0.989 0.000 0.901 162 L HN 0.391 nan 8.230 nan 0.000 0.433 163 A N -0.452 122.230 122.820 -0.230 0.000 1.902 163 A HA -0.289 4.032 4.320 0.002 0.000 0.217 163 A C 2.269 179.750 177.584 -0.171 0.000 1.181 163 A CA 1.920 53.908 52.037 -0.081 0.000 0.623 163 A CB -0.584 18.319 19.000 -0.161 0.000 0.818 163 A HN 0.498 nan 8.150 nan 0.000 0.443 164 Q N -0.593 119.003 119.800 -0.339 0.000 2.079 164 Q HA -0.094 4.247 4.340 0.002 0.000 0.200 164 Q C 2.115 178.029 176.000 -0.143 0.000 0.974 164 Q CA 1.533 57.150 55.803 -0.311 0.000 0.840 164 Q CB -0.344 28.130 28.738 -0.440 0.000 0.898 164 Q HN 0.585 nan 8.270 nan 0.000 0.430 165 A N 0.350 123.107 122.820 -0.105 0.000 2.015 165 A HA 0.005 4.327 4.320 0.002 0.000 0.219 165 A C 2.058 179.639 177.584 -0.005 0.000 1.163 165 A CA 1.351 53.363 52.037 -0.042 0.000 0.646 165 A CB -0.546 18.435 19.000 -0.032 0.000 0.806 165 A HN 0.513 nan 8.150 nan 0.000 0.448 166 A N -2.011 120.821 122.820 0.020 0.000 2.238 166 A HA 0.424 4.745 4.320 0.002 0.000 0.208 166 A C 1.688 179.283 177.584 0.019 0.000 1.177 166 A CA 1.190 53.260 52.037 0.055 0.000 0.804 166 A CB -0.657 18.432 19.000 0.148 0.000 0.823 166 A HN 1.781 nan 8.150 nan 0.000 0.482 167 G N -2.156 106.638 108.800 -0.009 0.000 2.163 167 G HA2 0.145 4.106 3.960 0.002 0.000 0.213 167 G HA3 0.145 4.106 3.960 0.002 0.000 0.213 167 G C 0.401 175.295 174.900 -0.011 0.000 0.991 167 G CA 0.107 45.202 45.100 -0.008 0.000 0.653 167 G HN 1.500 nan 8.290 nan 0.000 0.518 168 A N 0.280 123.074 122.820 -0.042 0.000 2.462 168 A HA 0.632 4.953 4.320 0.002 0.000 0.243 168 A C 0.706 178.234 177.584 -0.093 0.000 1.076 168 A CA 1.192 53.191 52.037 -0.063 0.000 0.773 168 A CB 0.342 19.283 19.000 -0.098 0.000 1.010 168 A HN 0.762 nan 8.150 nan 0.000 0.493 169 T N 3.245 117.753 114.554 -0.077 0.000 2.733 169 T HA 0.486 4.838 4.350 0.002 0.000 0.294 169 T C -0.277 174.349 174.700 -0.123 0.000 0.956 169 T CA 0.148 62.205 62.100 -0.072 0.000 0.987 169 T CB -0.133 68.727 68.868 -0.012 0.000 0.920 169 T HN 0.411 nan 8.240 nan 0.000 0.470 170 L N 4.760 125.921 121.223 -0.104 0.000 2.305 170 L HA 0.582 4.923 4.340 0.002 0.000 0.284 170 L C 0.407 177.385 176.870 0.179 0.000 1.013 170 L CA -0.707 54.113 54.840 -0.034 0.000 0.819 170 L CB 1.234 43.057 42.059 -0.394 0.000 1.227 170 L HN 0.365 nan 8.230 nan 0.000 0.417 171 R N 2.507 123.161 120.500 0.256 0.000 2.513 171 R HA 0.790 5.131 4.340 0.002 0.000 0.301 171 R C -0.750 175.610 176.300 0.101 0.000 0.968 171 R CA -0.558 55.650 56.100 0.180 0.000 0.872 171 R CB 2.411 32.737 30.300 0.044 0.000 1.177 171 R HN 0.711 nan 8.270 nan 0.000 0.444 172 A N 0.690 123.554 122.820 0.072 0.000 2.282 172 A HA 0.708 5.029 4.320 0.002 0.000 0.324 172 A C 0.757 178.284 177.584 -0.095 0.000 1.119 172 A CA -0.158 51.769 52.037 -0.183 0.000 0.880 172 A CB 0.837 19.716 19.000 -0.202 0.000 1.294 172 A HN 0.842 nan 8.150 nan 0.000 0.493 173 G N -0.870 107.852 108.800 -0.130 0.000 2.225 173 G HA2 -0.196 3.766 3.960 0.002 0.000 0.267 173 G HA3 -0.196 3.766 3.960 0.002 0.000 0.267 173 G C -0.047 174.813 174.900 -0.067 0.000 1.024 173 G CA 0.951 46.010 45.100 -0.069 0.000 0.784 173 G HN 1.068 nan 8.290 nan 0.000 0.507 174 E N 0.219 120.357 120.200 -0.103 0.000 2.244 174 E HA 0.515 4.867 4.350 0.002 0.000 0.260 174 E C -0.371 176.161 176.600 -0.112 0.000 0.884 174 E CA -0.560 55.799 56.400 -0.069 0.000 0.777 174 E CB 0.991 30.679 29.700 -0.021 0.000 1.197 174 E HN 0.081 nan 8.360 nan 0.000 0.416 175 T N 3.099 117.592 114.554 -0.101 0.000 2.744 175 T HA 0.233 4.584 4.350 0.002 0.000 0.291 175 T C -0.129 174.528 174.700 -0.073 0.000 0.957 175 T CA -0.522 61.498 62.100 -0.132 0.000 1.002 175 T CB 1.068 69.849 68.868 -0.146 0.000 0.919 175 T HN 0.228 nan 8.240 nan 0.000 0.468 176 V N 4.602 124.469 119.914 -0.078 0.000 2.508 176 V HA 0.188 4.309 4.120 0.002 0.000 0.281 176 V C 1.614 177.695 176.094 -0.022 0.000 1.041 176 V CA 0.236 62.520 62.300 -0.028 0.000 1.016 176 V CB 0.860 32.664 31.823 -0.031 0.000 0.984 176 V HN 1.171 nan 8.190 nan 0.000 0.478 177 T N 0.642 115.199 114.554 0.005 0.000 2.985 177 T HA 0.302 4.653 4.350 0.002 0.000 0.254 177 T C 0.278 174.992 174.700 0.024 0.000 1.021 177 T CA -0.036 62.069 62.100 0.008 0.000 0.957 177 T CB 0.425 69.297 68.868 0.007 0.000 1.047 177 T HN 0.631 nan 8.240 nan 0.000 0.511 178 E N 0.196 120.414 120.200 0.031 0.000 2.363 178 E HA 0.550 4.901 4.350 0.002 0.000 0.281 178 E C -2.086 174.539 176.600 0.041 0.000 0.953 178 E CA -0.786 55.635 56.400 0.035 0.000 0.778 178 E CB 1.850 31.569 29.700 0.030 0.000 1.220 178 E HN 0.241 nan 8.360 nan 0.000 0.431 179 L N 3.350 124.597 121.223 0.040 0.000 2.381 179 L HA 0.618 4.959 4.340 0.002 0.000 0.274 179 L C -1.065 175.828 176.870 0.038 0.000 0.988 179 L CA -1.079 53.785 54.840 0.041 0.000 0.824 179 L CB 2.072 44.154 42.059 0.039 0.000 1.263 179 L HN 0.312 nan 8.230 nan 0.000 0.410 180 V N 3.793 123.729 119.914 0.037 0.000 2.385 180 V HA 0.322 4.443 4.120 0.002 0.000 0.277 180 V C -2.199 173.913 176.094 0.031 0.000 1.012 180 V CA -1.266 61.055 62.300 0.034 0.000 0.832 180 V CB 1.559 33.398 31.823 0.028 0.000 1.028 180 V HN 0.562 nan 8.190 nan 0.000 0.436 181 P HA 0.509 nan 4.420 nan 0.000 0.277 181 P C -1.261 176.046 177.300 0.011 0.000 1.240 181 P CA 0.093 63.215 63.100 0.038 0.000 0.798 181 P CB 1.806 33.553 31.700 0.078 0.000 0.979 182 D N -0.487 119.833 120.400 -0.134 0.000 2.752 182 D HA 0.410 5.051 4.640 0.002 0.000 0.313 182 D C 0.730 176.584 176.300 -0.742 0.000 1.225 182 D CA -0.910 52.843 54.000 -0.411 0.000 0.976 182 D CB -0.082 40.599 40.800 -0.198 0.000 1.443 182 D HN 0.148 nan 8.370 nan 0.000 0.515 183 A N -0.675 121.610 122.820 -0.892 0.000 2.070 183 A HA -0.062 4.259 4.320 0.002 0.000 0.220 183 A C 0.993 178.449 177.584 -0.213 0.000 1.159 183 A CA 1.393 53.112 52.037 -0.530 0.000 0.656 183 A CB -0.524 18.336 19.000 -0.234 0.000 0.800 183 A HN 0.518 nan 8.150 nan 0.000 0.453 184 D N -1.578 118.718 120.400 -0.174 0.000 2.398 184 D HA 0.388 5.029 4.640 0.002 0.000 0.210 184 D C 0.896 177.159 176.300 -0.061 0.000 1.094 184 D CA 1.178 55.126 54.000 -0.087 0.000 0.839 184 D CB 0.840 41.601 40.800 -0.064 0.000 0.963 184 D HN 0.501 nan 8.370 nan 0.000 0.506 185 G N -0.565 108.192 108.800 -0.072 0.000 2.356 185 G HA2 0.198 4.159 3.960 0.002 0.000 0.266 185 G HA3 0.198 4.159 3.960 0.002 0.000 0.266 185 G C -1.777 173.108 174.900 -0.023 0.000 1.312 185 G CA -0.596 44.485 45.100 -0.031 0.000 0.922 185 G HN -0.024 nan 8.290 nan 0.000 0.480 186 V N 0.152 120.071 119.914 0.008 0.000 2.709 186 V HA 0.721 4.843 4.120 0.002 0.000 0.308 186 V C 0.016 176.135 176.094 0.042 0.000 1.062 186 V CA -0.743 61.569 62.300 0.021 0.000 0.901 186 V CB 1.803 33.644 31.823 0.031 0.000 1.003 186 V HN 0.859 nan 8.190 nan 0.000 0.425 187 S N 2.698 118.421 115.700 0.038 0.000 2.457 187 S HA 0.652 5.123 4.470 0.002 0.000 0.289 187 S C -0.338 174.304 174.600 0.069 0.000 1.163 187 S CA -0.452 57.779 58.200 0.051 0.000 1.078 187 S CB 1.418 64.636 63.200 0.030 0.000 0.987 187 S HN 0.497 nan 8.310 nan 0.000 0.482 188 V N 3.833 123.813 119.914 0.110 0.000 2.495 188 V HA 0.520 4.641 4.120 0.002 0.000 0.298 188 V C 0.070 176.252 176.094 0.147 0.000 1.031 188 V CA -0.586 61.795 62.300 0.135 0.000 0.871 188 V CB 1.935 33.872 31.823 0.191 0.000 0.988 188 V HN 0.848 nan 8.190 nan 0.000 0.432 189 T N 3.380 117.995 114.554 0.102 0.000 2.829 189 T HA 0.718 5.070 4.350 0.002 0.000 0.280 189 T C 0.068 174.822 174.700 0.090 0.000 0.999 189 T CA -0.480 61.666 62.100 0.076 0.000 0.983 189 T CB 1.814 70.704 68.868 0.037 0.000 0.968 189 T HN 0.942 nan 8.240 nan 0.000 0.446 190 T N -1.752 112.860 114.554 0.097 0.000 2.858 190 T HA 0.426 4.777 4.350 0.002 0.000 0.285 190 T C 0.344 175.069 174.700 0.041 0.000 1.052 190 T CA -0.805 61.344 62.100 0.082 0.000 1.009 190 T CB 1.383 70.343 68.868 0.154 0.000 1.241 190 T HN 0.453 nan 8.240 nan 0.000 0.542 191 D N -0.667 119.746 120.400 0.021 0.000 2.378 191 D HA 0.011 4.652 4.640 0.002 0.000 0.227 191 D C 1.274 177.582 176.300 0.015 0.000 1.012 191 D CA 0.236 54.241 54.000 0.009 0.000 0.905 191 D CB -0.061 40.735 40.800 -0.006 0.000 0.895 191 D HN 0.598 nan 8.370 nan 0.000 0.532 192 R N -0.938 119.582 120.500 0.034 0.000 2.453 192 R HA 0.452 4.793 4.340 0.002 0.000 0.233 192 R C 0.955 177.256 176.300 0.002 0.000 0.895 192 R CA 0.417 56.535 56.100 0.031 0.000 1.028 192 R CB 1.523 31.858 30.300 0.058 0.000 1.255 192 R HN 0.219 nan 8.270 nan 0.000 0.571 193 G N 0.159 108.948 108.800 -0.018 0.000 2.364 193 G HA2 0.198 4.160 3.960 0.002 0.000 0.286 193 G HA3 0.198 4.160 3.960 0.002 0.000 0.286 193 G C -1.291 173.474 174.900 -0.225 0.000 1.241 193 G CA -0.261 44.752 45.100 -0.146 0.000 0.887 193 G HN 0.027 nan 8.290 nan 0.000 0.484 194 T N -2.445 111.843 114.554 -0.444 0.000 2.896 194 T HA 0.805 5.156 4.350 0.002 0.000 0.297 194 T C -1.483 172.815 174.700 -0.670 0.000 1.108 194 T CA -0.719 61.170 62.100 -0.353 0.000 1.004 194 T CB 2.208 70.986 68.868 -0.150 0.000 1.159 194 T HN 0.765 nan 8.240 nan 0.000 0.499 195 Y N -0.780 119.555 120.300 0.058 0.000 2.588 195 Y HA 0.779 5.330 4.550 0.002 0.000 0.343 195 Y C -0.199 175.748 175.900 0.078 0.000 1.065 195 Y CA -1.296 56.864 58.100 0.099 0.000 1.038 195 Y CB 2.128 40.670 38.460 0.136 0.000 1.297 195 Y HN 0.764 nan 8.280 nan 0.000 0.467 196 R N 1.444 122.096 120.500 0.252 0.000 2.480 196 R HA 0.897 5.238 4.340 0.002 0.000 0.306 196 R C -1.651 174.755 176.300 0.177 0.000 0.958 196 R CA -0.508 55.681 56.100 0.149 0.000 0.861 196 R CB 1.226 31.570 30.300 0.074 0.000 1.171 196 R HN 0.819 nan 8.270 nan 0.000 0.445 197 A N 2.161 125.058 122.820 0.129 0.000 2.401 197 A HA 0.577 4.898 4.320 0.002 0.000 0.310 197 A C 0.738 178.357 177.584 0.060 0.000 1.075 197 A CA -0.375 51.730 52.037 0.114 0.000 0.746 197 A CB 1.630 20.685 19.000 0.091 0.000 1.277 197 A HN 0.820 nan 8.150 nan 0.000 0.425 198 G N 0.381 109.210 108.800 0.050 0.000 2.404 198 G HA2 0.151 4.112 3.960 0.002 0.000 0.215 198 G HA3 0.151 4.112 3.960 0.002 0.000 0.215 198 G C 0.611 175.514 174.900 0.006 0.000 1.174 198 G CA 0.898 46.009 45.100 0.018 0.000 0.780 198 G HN 0.661 nan 8.290 nan 0.000 0.537 199 K N -1.390 119.013 120.400 0.006 0.000 2.536 199 K HA 0.574 4.895 4.320 0.002 0.000 0.269 199 K C -1.813 174.787 176.600 -0.000 0.000 0.965 199 K CA -0.719 55.566 56.287 -0.003 0.000 0.860 199 K CB 3.101 35.588 32.500 -0.022 0.000 1.423 199 K HN -0.083 nan 8.250 nan 0.000 0.438 200 V N 1.717 121.631 119.914 -0.000 0.000 2.604 200 V HA 0.394 4.515 4.120 0.002 0.000 0.305 200 V C -0.764 175.326 176.094 -0.006 0.000 1.043 200 V CA -0.889 61.408 62.300 -0.004 0.000 0.888 200 V CB 1.996 33.823 31.823 0.006 0.000 0.995 200 V HN 0.444 nan 8.190 nan 0.000 0.429 201 V N 5.843 125.749 119.914 -0.013 0.000 2.370 201 V HA 0.422 4.543 4.120 0.002 0.000 0.283 201 V C -0.453 175.648 176.094 0.011 0.000 1.023 201 V CA -0.520 61.779 62.300 -0.002 0.000 0.857 201 V CB 1.524 33.341 31.823 -0.010 0.000 0.985 201 V HN 0.603 nan 8.190 nan 0.000 0.443 202 L N 4.986 126.226 121.223 0.028 0.000 2.268 202 L HA 0.638 4.980 4.340 0.002 0.000 0.289 202 L C 0.630 177.540 176.870 0.067 0.000 1.064 202 L CA 0.445 55.307 54.840 0.037 0.000 0.824 202 L CB 1.274 43.355 42.059 0.037 0.000 1.202 202 L HN 0.749 nan 8.230 nan 0.000 0.433 203 A N 2.264 125.128 122.820 0.073 0.000 3.176 203 A HA 0.325 4.646 4.320 0.002 0.000 0.265 203 A C 0.608 178.252 177.584 0.100 0.000 0.936 203 A CA -0.354 51.763 52.037 0.134 0.000 1.033 203 A CB -0.187 18.892 19.000 0.130 0.000 1.158 203 A HN 0.812 nan 8.150 nan 0.000 0.485 204 C N -1.937 117.406 119.300 0.072 0.000 2.492 204 C HA 0.606 5.067 4.460 0.002 0.000 0.317 204 C C 1.591 176.661 174.990 0.133 0.000 1.347 204 C CA -0.180 58.888 59.018 0.084 0.000 1.759 204 C CB -1.632 26.149 27.740 0.068 0.000 2.127 204 C HN 1.750 nan 8.230 nan 0.000 0.579 205 G N 2.877 111.724 108.800 0.077 0.000 2.596 205 G HA2 -0.281 3.680 3.960 0.002 0.000 0.304 205 G HA3 -0.281 3.680 3.960 0.002 0.000 0.304 205 G C -1.096 173.743 174.900 -0.101 0.000 1.189 205 G CA 0.622 45.744 45.100 0.037 0.000 0.986 205 G HN 0.416 nan 8.290 nan 0.000 0.548 206 P HA 0.218 nan 4.420 nan 0.000 0.257 206 P C 0.367 177.483 177.300 -0.306 0.000 1.281 206 P CA 0.762 63.684 63.100 -0.297 0.000 0.826 206 P CB -0.100 31.401 31.700 -0.331 0.000 1.237 207 Y N -0.393 119.881 120.300 -0.044 0.000 2.457 207 Y HA 0.080 4.630 4.550 0.001 0.000 0.263 207 Y C 2.289 178.225 175.900 0.060 0.000 1.164 207 Y CA 0.454 58.555 58.100 0.001 0.000 1.274 207 Y CB -0.689 37.766 38.460 -0.007 0.000 1.097 207 Y HN -0.096 nan 8.280 nan 0.000 0.523 208 T N -0.115 114.536 114.554 0.162 0.000 2.653 208 T HA -0.236 4.115 4.350 0.002 0.000 0.268 208 T C 1.707 176.535 174.700 0.213 0.000 1.035 208 T CA 1.839 64.034 62.100 0.158 0.000 1.154 208 T CB -0.229 68.697 68.868 0.097 0.000 0.862 208 T HN 0.354 nan 8.240 nan 0.000 0.441 209 N N 1.180 120.060 118.700 0.301 0.000 2.364 209 N HA -0.083 4.658 4.740 0.002 0.000 0.183 209 N C 1.402 177.004 175.510 0.154 0.000 1.022 209 N CA 0.802 53.962 53.050 0.184 0.000 0.883 209 N CB -0.444 38.092 38.487 0.082 0.000 0.965 209 N HN 0.384 nan 8.380 nan 0.000 0.438 210 D N 0.211 120.731 120.400 0.199 0.000 2.178 210 D HA -0.042 4.599 4.640 0.002 0.000 0.201 210 D C 1.798 178.177 176.300 0.132 0.000 0.980 210 D CA 0.606 54.726 54.000 0.200 0.000 0.842 210 D CB 0.022 40.993 40.800 0.286 0.000 0.948 210 D HN 0.301 nan 8.370 nan 0.000 0.472 211 L N -0.416 120.879 121.223 0.120 0.000 2.513 211 L HA 0.143 4.484 4.340 0.002 0.000 0.222 211 L C 2.068 178.981 176.870 0.072 0.000 1.096 211 L CA 0.104 54.994 54.840 0.083 0.000 0.857 211 L CB 0.209 42.311 42.059 0.071 0.000 1.026 211 L HN -0.020 nan 8.230 nan 0.000 0.469 212 L N -0.513 120.759 121.223 0.081 0.000 2.249 212 L HA -0.047 4.294 4.340 0.002 0.000 0.207 212 L C 2.424 179.327 176.870 0.054 0.000 1.090 212 L CA 0.573 55.452 54.840 0.064 0.000 0.802 212 L CB -0.199 41.903 42.059 0.071 0.000 0.947 212 L HN 0.277 nan 8.230 nan 0.000 0.453 213 E N 1.318 121.553 120.200 0.059 0.000 2.049 213 E HA -0.242 4.109 4.350 0.002 0.000 0.198 213 E C -0.680 175.945 176.600 0.041 0.000 1.007 213 E CA 1.721 58.150 56.400 0.048 0.000 0.809 213 E CB -0.565 29.167 29.700 0.053 0.000 0.749 213 E HN 0.294 nan 8.360 nan 0.000 0.450 214 P HA -0.091 nan 4.420 nan 0.000 0.228 214 P C 0.589 177.907 177.300 0.030 0.000 1.151 214 P CA 0.991 64.112 63.100 0.034 0.000 0.770 214 P CB 0.063 31.784 31.700 0.035 0.000 0.786 215 L N -2.573 118.669 121.223 0.031 0.000 2.667 215 L HA 0.352 4.693 4.340 0.002 0.000 0.232 215 L C 1.210 178.090 176.870 0.016 0.000 1.138 215 L CA 0.318 55.171 54.840 0.022 0.000 0.921 215 L CB -0.612 41.462 42.059 0.024 0.000 1.180 215 L HN 0.072 nan 8.230 nan 0.000 0.487 216 G N 0.630 109.449 108.800 0.031 0.000 2.137 216 G HA2 -0.192 3.770 3.960 0.002 0.000 0.237 216 G HA3 -0.192 3.770 3.960 0.002 0.000 0.237 216 G C 0.116 175.052 174.900 0.060 0.000 1.002 216 G CA 0.156 45.287 45.100 0.051 0.000 0.702 216 G HN 0.515 nan 8.290 nan 0.000 0.515 217 A N -0.665 122.179 122.820 0.041 0.000 2.380 217 A HA 0.993 5.314 4.320 0.002 0.000 0.315 217 A C 0.043 177.642 177.584 0.026 0.000 1.101 217 A CA -0.136 51.922 52.037 0.035 0.000 0.771 217 A CB 1.646 20.663 19.000 0.027 0.000 1.287 217 A HN 1.045 nan 8.150 nan 0.000 0.436 218 R N 1.609 122.114 120.500 0.007 0.000 2.522 218 R HA 0.500 4.841 4.340 0.002 0.000 0.273 218 R C -1.979 174.304 176.300 -0.030 0.000 1.133 218 R CA -0.476 55.616 56.100 -0.013 0.000 0.969 218 R CB 1.053 31.333 30.300 -0.034 0.000 1.235 218 R HN 0.729 nan 8.270 nan 0.000 0.433 219 L N 2.804 124.024 121.223 -0.005 0.000 2.357 219 L HA 0.565 4.906 4.340 0.002 0.000 0.273 219 L C 0.662 177.535 176.870 0.005 0.000 1.080 219 L CA -0.861 54.000 54.840 0.035 0.000 0.803 219 L CB 1.745 43.966 42.059 0.270 0.000 1.174 219 L HN 0.780 nan 8.230 nan 0.000 0.443 220 A N 3.106 126.004 122.820 0.130 0.000 3.063 220 A HA 0.318 4.640 4.320 0.002 0.000 0.263 220 A C -0.625 177.167 177.584 0.348 0.000 1.736 220 A CA -0.196 51.937 52.037 0.160 0.000 1.408 220 A CB -1.185 17.908 19.000 0.155 0.000 1.108 220 A HN 0.556 nan 8.150 nan 0.000 0.621 221 Y N -1.821 118.605 120.300 0.210 0.000 2.598 221 Y HA 0.839 5.390 4.550 0.002 0.000 0.340 221 Y C -0.141 175.742 175.900 -0.029 0.000 1.038 221 Y CA -1.708 56.424 58.100 0.053 0.000 1.100 221 Y CB 0.993 39.445 38.460 -0.013 0.000 1.281 221 Y HN 0.030 nan 8.280 nan 0.000 0.488 222 S N 0.948 116.736 115.700 0.146 0.000 2.536 222 S HA 0.714 5.185 4.470 0.002 0.000 0.298 222 S C -1.239 173.277 174.600 -0.141 0.000 1.083 222 S CA -0.828 57.309 58.200 -0.106 0.000 0.995 222 S CB 1.848 64.936 63.200 -0.187 0.000 1.058 222 S HN 0.570 nan 8.310 nan 0.000 0.488 223 V N 3.147 122.861 119.914 -0.334 0.000 2.459 223 V HA 0.514 4.635 4.120 0.002 0.000 0.295 223 V C -1.510 174.316 176.094 -0.446 0.000 1.029 223 V CA -0.545 61.620 62.300 -0.226 0.000 0.874 223 V CB 0.670 32.417 31.823 -0.125 0.000 0.985 223 V HN 0.852 nan 8.190 nan 0.000 0.438 224 Y N 1.754 122.088 120.300 0.057 0.000 2.391 224 Y HA 0.481 5.032 4.550 0.002 0.000 0.341 224 Y C 0.125 176.066 175.900 0.069 0.000 0.965 224 Y CA -0.779 57.357 58.100 0.060 0.000 1.067 224 Y CB 1.838 40.340 38.460 0.070 0.000 1.199 224 Y HN 0.642 nan 8.280 nan 0.000 0.450 225 E N 4.441 124.760 120.200 0.199 0.000 2.130 225 E HA 0.443 4.795 4.350 0.002 0.000 0.284 225 E C -1.205 175.487 176.600 0.154 0.000 1.018 225 E CA -0.367 56.120 56.400 0.145 0.000 0.817 225 E CB 0.605 30.362 29.700 0.096 0.000 1.078 225 E HN 0.625 nan 8.360 nan 0.000 0.396 226 M N 2.995 122.690 119.600 0.158 0.000 2.436 226 M HA 0.490 4.972 4.480 0.002 0.000 0.331 226 M C -0.379 175.990 176.300 0.115 0.000 1.135 226 M CA -0.828 54.560 55.300 0.148 0.000 0.987 226 M CB 2.052 34.776 32.600 0.207 0.000 1.687 226 M HN 0.511 nan 8.290 nan 0.000 0.445 227 A N 4.001 126.865 122.820 0.072 0.000 2.310 227 A HA 0.818 5.139 4.320 0.002 0.000 0.299 227 A C -0.658 176.951 177.584 0.042 0.000 1.147 227 A CA -0.485 51.574 52.037 0.037 0.000 0.818 227 A CB 0.555 19.549 19.000 -0.011 0.000 1.096 227 A HN 0.738 nan 8.150 nan 0.000 0.495 228 I N 0.837 121.430 120.570 0.038 0.000 2.619 228 I HA 0.577 4.749 4.170 0.002 0.000 0.292 228 I C 0.097 176.202 176.117 -0.020 0.000 1.100 228 I CA -0.233 61.095 61.300 0.047 0.000 1.043 228 I CB 1.573 39.659 38.000 0.143 0.000 1.239 228 I HN 0.770 nan 8.210 nan 0.000 0.420 229 A N 4.300 127.091 122.820 -0.047 0.000 2.365 229 A HA 0.934 5.255 4.320 0.002 0.000 0.318 229 A C -0.569 176.862 177.584 -0.255 0.000 1.091 229 A CA -0.571 51.345 52.037 -0.202 0.000 0.763 229 A CB 1.717 20.554 19.000 -0.272 0.000 1.248 229 A HN 0.817 nan 8.150 nan 0.000 0.442 230 A N 1.174 123.766 122.820 -0.379 0.000 2.317 230 A HA 0.772 5.093 4.320 0.002 0.000 0.327 230 A C -1.260 176.059 177.584 -0.441 0.000 1.178 230 A CA -0.283 51.607 52.037 -0.244 0.000 0.817 230 A CB 0.355 19.213 19.000 -0.236 0.000 1.189 230 A HN 0.763 nan 8.150 nan 0.000 0.489 231 Y N 0.241 120.608 120.300 0.112 0.000 2.499 231 Y HA 0.563 5.114 4.550 0.002 0.000 0.347 231 Y C 0.473 176.524 175.900 0.251 0.000 0.987 231 Y CA -0.669 57.516 58.100 0.142 0.000 1.044 231 Y CB 1.796 40.314 38.460 0.097 0.000 1.245 231 Y HN 0.787 nan 8.280 nan 0.000 0.461 232 R N 1.800 122.525 120.500 0.375 0.000 2.390 232 R HA 0.213 4.554 4.340 0.002 0.000 0.291 232 R C -0.530 175.837 176.300 0.111 0.000 1.070 232 R CA -0.663 55.573 56.100 0.227 0.000 1.014 232 R CB 0.786 31.175 30.300 0.149 0.000 1.007 232 R HN 0.718 nan 8.270 nan 0.000 0.466 233 Q N 2.953 122.760 119.800 0.012 0.000 2.289 233 Q HA 0.117 4.458 4.340 0.002 0.000 0.273 233 Q C -0.208 175.768 176.000 -0.039 0.000 1.029 233 Q CA 0.657 56.451 55.803 -0.014 0.000 0.896 233 Q CB 1.612 30.318 28.738 -0.052 0.000 1.182 233 Q HN 0.741 nan 8.270 nan 0.000 0.385 234 A N 3.335 126.131 122.820 -0.039 0.000 1.973 234 A HA 0.221 4.542 4.320 0.002 0.000 0.210 234 A C 0.337 177.885 177.584 -0.060 0.000 1.200 234 A CA 0.641 52.650 52.037 -0.047 0.000 0.707 234 A CB 0.438 19.412 19.000 -0.044 0.000 0.862 234 A HN 0.640 nan 8.150 nan 0.000 0.461 235 T N 2.107 116.618 114.554 -0.070 0.000 2.863 235 T HA 0.520 4.871 4.350 0.002 0.000 0.285 235 T C -2.947 171.707 174.700 -0.077 0.000 1.009 235 T CA -1.194 60.861 62.100 -0.074 0.000 0.989 235 T CB 1.978 70.796 68.868 -0.084 0.000 1.004 235 T HN 0.119 nan 8.240 nan 0.000 0.455 236 P HA 0.098 nan 4.420 nan 0.000 0.266 236 P C 0.110 177.359 177.300 -0.086 0.000 1.195 236 P CA -0.317 62.737 63.100 -0.077 0.000 0.768 236 P CB 0.472 32.132 31.700 -0.067 0.000 0.838 237 V N 2.004 121.857 119.914 -0.102 0.000 2.775 237 V HA 0.230 4.351 4.120 0.002 0.000 0.299 237 V C 1.096 177.122 176.094 -0.114 0.000 1.062 237 V CA 1.045 63.271 62.300 -0.124 0.000 1.063 237 V CB 0.529 32.226 31.823 -0.209 0.000 0.994 237 V HN 0.853 nan 8.190 nan 0.000 0.483 238 T N 2.102 116.603 114.554 -0.089 0.000 3.286 238 T HA 0.388 4.739 4.350 0.002 0.000 0.237 238 T C 0.396 175.074 174.700 -0.036 0.000 0.969 238 T CA 0.143 62.205 62.100 -0.064 0.000 1.298 238 T CB -0.100 68.728 68.868 -0.066 0.000 1.053 238 T HN 0.749 nan 8.240 nan 0.000 0.402 239 E N 0.727 120.953 120.200 0.043 0.000 2.234 239 E HA 0.659 5.010 4.350 0.002 0.000 0.266 239 E C -1.578 175.164 176.600 0.237 0.000 0.877 239 E CA -0.940 55.573 56.400 0.188 0.000 0.758 239 E CB 2.180 32.119 29.700 0.399 0.000 1.170 239 E HN 0.563 nan 8.360 nan 0.000 0.415 240 A N 4.578 127.483 122.820 0.142 0.000 3.216 240 A HA 0.368 4.689 4.320 0.002 0.000 0.321 240 A C -2.532 175.259 177.584 0.345 0.000 1.042 240 A CA -1.200 50.949 52.037 0.186 0.000 0.838 240 A CB 0.281 19.309 19.000 0.048 0.000 1.136 240 A HN 0.300 nan 8.150 nan 0.000 0.483 241 P HA 0.290 nan 4.420 nan 0.000 0.276 241 P C -0.057 177.455 177.300 0.354 0.000 1.261 241 P CA -0.433 62.836 63.100 0.282 0.000 0.800 241 P CB 0.634 32.396 31.700 0.104 0.000 1.066 242 F N 2.709 122.782 119.950 0.205 0.000 2.563 242 F HA 0.268 4.796 4.527 0.002 0.000 0.363 242 F C -0.110 175.793 175.800 0.173 0.000 1.123 242 F CA 0.249 58.281 58.000 0.054 0.000 1.307 242 F CB 0.185 38.973 39.000 -0.354 0.000 1.115 242 F HN 0.342 nan 8.300 nan 0.000 0.592 243 W N 6.321 127.263 121.300 -0.597 0.000 3.033 243 W HA 0.599 5.260 4.660 0.001 0.000 0.336 243 W C -2.590 173.716 176.519 -0.356 0.000 1.173 243 W CA -1.868 55.374 57.345 -0.171 0.000 1.185 243 W CB 0.811 30.398 29.460 0.211 0.000 1.425 243 W HN 0.634 nan 8.180 nan 0.000 0.536 244 F N 2.375 122.337 119.950 0.020 0.000 2.585 244 F HA 0.625 5.154 4.527 0.002 0.000 0.319 244 F C -0.747 174.815 175.800 -0.396 0.000 1.165 244 F CA -0.657 57.160 58.000 -0.304 0.000 0.949 244 F CB 1.630 40.340 39.000 -0.483 0.000 1.218 244 F HN 0.589 nan 8.300 nan 0.000 0.453 245 A N 6.584 129.058 122.820 -0.575 0.000 2.294 245 A HA 0.515 4.836 4.320 0.002 0.000 0.316 245 A C -1.333 175.899 177.584 -0.587 0.000 1.359 245 A CA -0.281 51.263 52.037 -0.822 0.000 0.956 245 A CB -0.418 18.135 19.000 -0.744 0.000 1.155 245 A HN 0.663 nan 8.150 nan 0.000 0.544 246 F N 2.163 121.828 119.950 -0.476 0.000 2.421 246 F HA 0.337 4.866 4.527 0.002 0.000 0.358 246 F C 1.022 176.608 175.800 -0.356 0.000 1.115 246 F CA 0.612 58.435 58.000 -0.295 0.000 1.160 246 F CB 0.905 39.727 39.000 -0.297 0.000 1.123 246 F HN 0.585 nan 8.300 nan 0.000 0.508 247 Q N 2.042 121.775 119.800 -0.112 0.000 2.528 247 Q HA 0.367 4.708 4.340 0.002 0.000 0.289 247 Q C -0.983 175.012 176.000 -0.009 0.000 1.091 247 Q CA -1.443 54.340 55.803 -0.034 0.000 0.797 247 Q CB 2.179 30.935 28.738 0.029 0.000 1.466 247 Q HN 0.419 nan 8.270 nan 0.000 0.436 248 Q N 2.036 121.863 119.800 0.046 0.000 2.340 248 Q HA 0.307 4.648 4.340 0.002 0.000 0.249 248 Q C -2.109 173.882 176.000 -0.015 0.000 0.957 248 Q CA -1.454 54.363 55.803 0.022 0.000 0.882 248 Q CB 0.509 29.279 28.738 0.054 0.000 1.235 248 Q HN 0.364 nan 8.270 nan 0.000 0.439 249 P HA 0.049 nan 4.420 nan 0.000 0.274 249 P C -0.276 176.983 177.300 -0.068 0.000 1.246 249 P CA -0.096 62.944 63.100 -0.099 0.000 0.795 249 P CB 0.669 32.301 31.700 -0.113 0.000 1.006 250 T N -2.773 111.722 114.554 -0.099 0.000 2.910 250 T HA 0.443 4.794 4.350 0.002 0.000 0.279 250 T C -1.943 172.713 174.700 -0.074 0.000 0.989 250 T CA -1.834 60.231 62.100 -0.058 0.000 0.968 250 T CB 0.283 69.122 68.868 -0.047 0.000 1.135 250 T HN 0.122 nan 8.240 nan 0.000 0.562 251 P HA 0.091 nan 4.420 nan 0.000 0.225 251 P C 1.055 178.316 177.300 -0.064 0.000 1.156 251 P CA 0.643 63.715 63.100 -0.046 0.000 0.787 251 P CB 0.108 31.794 31.700 -0.023 0.000 0.802 252 Q N -0.315 119.437 119.800 -0.079 0.000 2.373 252 Q HA 0.104 4.445 4.340 0.002 0.000 0.210 252 Q C 0.113 176.003 176.000 -0.184 0.000 0.913 252 Q CA 0.709 56.458 55.803 -0.090 0.000 0.911 252 Q CB -0.061 28.647 28.738 -0.049 0.000 1.040 252 Q HN 0.421 nan 8.270 nan 0.000 0.521 253 D N -3.491 116.727 120.400 -0.303 0.000 2.665 253 D HA 0.107 4.748 4.640 0.002 0.000 0.287 253 D C 0.293 176.243 176.300 -0.583 0.000 1.266 253 D CA -0.199 53.441 54.000 -0.600 0.000 0.830 253 D CB 0.207 40.294 40.800 -1.188 0.000 1.356 253 D HN -0.077 nan 8.370 nan 0.000 0.437 254 T N -2.370 111.767 114.554 -0.695 0.000 3.035 254 T HA -0.068 4.284 4.350 0.002 0.000 0.268 254 T C 0.901 175.343 174.700 -0.429 0.000 1.109 254 T CA 0.981 62.819 62.100 -0.437 0.000 1.119 254 T CB -0.812 67.874 68.868 -0.303 0.000 0.900 254 T HN 0.769 nan 8.240 nan 0.000 0.503 255 N N 0.228 118.561 118.700 -0.612 0.000 2.747 255 N HA -0.136 4.605 4.740 0.002 0.000 0.249 255 N C -1.033 174.122 175.510 -0.592 0.000 1.107 255 N CA 0.057 52.873 53.050 -0.391 0.000 0.707 255 N CB -1.230 37.176 38.487 -0.134 0.000 1.054 255 N HN 0.538 nan 8.380 nan 0.000 0.555 256 L N 0.852 121.609 121.223 -0.777 0.000 2.317 256 L HA 0.665 5.006 4.340 0.002 0.000 0.281 256 L C -0.475 175.541 176.870 -1.423 0.000 1.024 256 L CA -0.588 53.709 54.840 -0.905 0.000 0.810 256 L CB 1.127 42.849 42.059 -0.563 0.000 1.240 256 L HN -0.038 nan 8.230 nan 0.000 0.427 257 F N 2.203 121.644 119.950 -0.847 0.000 2.613 257 F HA 0.650 5.178 4.527 0.002 0.000 0.310 257 F C -0.346 174.789 175.800 -1.107 0.000 1.085 257 F CA -0.770 56.707 58.000 -0.872 0.000 0.945 257 F CB 2.076 40.584 39.000 -0.820 0.000 1.298 257 F HN 0.304 nan 8.300 nan 0.000 0.455 258 F N -0.586 118.739 119.950 -1.041 0.000 2.662 258 F HA 0.990 5.519 4.527 0.002 0.000 0.312 258 F C -0.802 173.883 175.800 -1.859 0.000 1.113 258 F CA -1.513 55.525 58.000 -1.604 0.000 0.951 258 F CB 1.678 39.953 39.000 -1.208 0.000 1.344 258 F HN 0.637 nan 8.300 nan 0.000 0.462 259 G N 0.517 107.893 108.800 -2.373 0.000 2.662 259 G HA2 0.490 4.451 3.960 0.002 0.000 0.302 259 G HA3 0.490 4.451 3.960 0.002 0.000 0.302 259 G C -1.082 173.228 174.900 -0.983 0.000 1.389 259 G CA -0.704 43.492 45.100 -1.508 0.000 0.998 259 G HN 0.652 nan 8.290 nan 0.000 0.502 260 F N 1.590 121.427 119.950 -0.188 0.000 2.502 260 F HA 0.273 4.801 4.527 0.001 0.000 0.298 260 F C 1.962 177.872 175.800 0.183 0.000 1.111 260 F CA 1.346 59.434 58.000 0.146 0.000 1.445 260 F CB -0.101 39.047 39.000 0.246 0.000 1.081 260 F HN 0.938 nan 8.300 nan 0.000 0.558 261 G N -0.377 108.584 108.800 0.269 0.000 2.710 261 G HA2 -0.177 3.784 3.960 0.002 0.000 0.668 261 G HA3 -0.177 3.784 3.960 0.002 0.000 0.668 261 G C -0.486 174.579 174.900 0.276 0.000 1.320 261 G CA -0.537 44.759 45.100 0.326 0.000 0.860 261 G HN 0.599 nan 8.290 nan 0.000 0.538 262 H N 0.254 119.389 119.070 0.110 0.000 2.679 262 H HA 0.390 4.947 4.556 0.002 0.000 0.369 262 H C 0.155 175.387 175.328 -0.161 0.000 1.178 262 H CA 0.332 56.370 56.048 -0.016 0.000 1.419 262 H CB 0.452 30.197 29.762 -0.029 0.000 1.458 262 H HN 0.537 nan 8.280 nan 0.000 0.605 263 N N 4.090 122.466 118.700 -0.540 0.000 2.609 263 N HA 0.142 4.883 4.740 0.002 0.000 0.234 263 N C -2.037 172.734 175.510 -1.233 0.000 1.001 263 N CA -1.515 50.795 53.050 -1.234 0.000 0.926 263 N CB 1.365 39.076 38.487 -1.292 0.000 1.130 263 N HN 0.468 nan 8.380 nan 0.000 0.510 264 P HA -0.167 nan 4.420 nan 0.000 0.217 264 P C 0.649 177.694 177.300 -0.425 0.000 1.148 264 P CA 1.064 63.822 63.100 -0.571 0.000 0.828 264 P CB 0.018 31.481 31.700 -0.395 0.000 0.783 265 W N -0.929 120.169 121.300 -0.337 0.000 2.937 265 W HA 0.478 5.139 4.660 0.001 0.000 0.245 265 W C 0.449 176.921 176.519 -0.079 0.000 1.306 265 W CA 0.025 57.275 57.345 -0.158 0.000 1.470 265 W CB -0.949 28.429 29.460 -0.137 0.000 1.132 265 W HN -0.149 nan 8.180 nan 0.000 0.675 266 A N 1.335 123.792 122.820 -0.604 0.000 2.248 266 A HA 0.542 4.863 4.320 0.002 0.000 0.316 266 A C -1.409 176.068 177.584 -0.179 0.000 1.101 266 A CA -1.280 50.567 52.037 -0.317 0.000 0.875 266 A CB 0.145 18.884 19.000 -0.435 0.000 1.207 266 A HN 0.012 nan 8.150 nan 0.000 0.504 267 P HA 0.150 nan 4.420 nan 0.000 0.242 267 P C 0.703 177.933 177.300 -0.117 0.000 1.197 267 P CA 1.295 64.341 63.100 -0.090 0.000 0.765 267 P CB 0.271 31.926 31.700 -0.076 0.000 0.936 268 G N 0.326 109.041 108.800 -0.142 0.000 2.137 268 G HA2 -0.312 3.649 3.960 0.002 0.000 0.237 268 G HA3 -0.312 3.649 3.960 0.002 0.000 0.237 268 G C 0.842 175.644 174.900 -0.163 0.000 1.002 268 G CA 0.371 45.399 45.100 -0.120 0.000 0.702 268 G HN 0.442 nan 8.290 nan 0.000 0.515 269 E N -1.160 118.878 120.200 -0.270 0.000 2.140 269 E HA 0.302 4.653 4.350 0.002 0.000 0.191 269 E C 0.337 176.569 176.600 -0.613 0.000 0.973 269 E CA 0.208 56.288 56.400 -0.533 0.000 0.829 269 E CB 0.162 29.371 29.700 -0.819 0.000 0.781 269 E HN 0.511 nan 8.360 nan 0.000 0.466 270 F N 0.290 120.235 119.950 -0.008 0.000 2.563 270 F HA 0.412 4.940 4.527 0.002 0.000 0.316 270 F C -0.290 175.530 175.800 0.034 0.000 1.076 270 F CA -1.325 56.687 58.000 0.020 0.000 0.921 270 F CB 1.968 40.972 39.000 0.007 0.000 1.209 270 F HN -0.234 nan 8.300 nan 0.000 0.462 271 V N -0.357 119.740 119.914 0.306 0.000 3.078 271 V HA 0.757 4.878 4.120 0.002 0.000 0.311 271 V C -1.006 175.259 176.094 0.285 0.000 1.138 271 V CA -1.150 61.300 62.300 0.250 0.000 1.007 271 V CB 2.302 34.267 31.823 0.238 0.000 1.045 271 V HN 0.840 nan 8.190 nan 0.000 0.432 272 R N 0.562 121.234 120.500 0.288 0.000 2.670 272 R HA 0.887 5.229 4.340 0.002 0.000 0.289 272 R C -1.411 175.051 176.300 0.270 0.000 0.965 272 R CA -0.265 56.015 56.100 0.299 0.000 0.899 272 R CB 1.999 32.480 30.300 0.302 0.000 1.173 272 R HN 0.978 nan 8.270 nan 0.000 0.456 273 C N 0.202 119.586 119.300 0.139 0.000 3.154 273 C HA 0.948 5.409 4.460 0.002 0.000 0.312 273 C C 0.061 174.770 174.990 -0.469 0.000 1.349 273 C CA -0.756 58.093 59.018 -0.282 0.000 1.518 273 C CB 2.110 29.765 27.740 -0.143 0.000 1.934 273 C HN 0.983 nan 8.230 nan 0.000 0.462 274 G N 0.614 108.689 108.800 -1.208 0.000 2.623 274 G HA2 0.769 4.730 3.960 0.002 0.000 0.290 274 G HA3 0.769 4.730 3.960 0.002 0.000 0.290 274 G C -3.496 170.858 174.900 -0.910 0.000 1.437 274 G CA -0.736 43.807 45.100 -0.928 0.000 0.798 274 G HN 0.507 nan 8.290 nan 0.000 0.488 275 P HA 0.349 nan 4.420 nan 0.000 0.282 275 P C -1.209 175.868 177.300 -0.372 0.000 1.259 275 P CA -0.217 62.493 63.100 -0.650 0.000 0.826 275 P CB 2.380 33.393 31.700 -1.145 0.000 1.064 276 D N 1.475 121.679 120.400 -0.326 0.000 2.634 276 D HA 0.289 4.930 4.640 0.002 0.000 0.318 276 D C -0.818 175.520 176.300 0.064 0.000 1.226 276 D CA -0.504 53.450 54.000 -0.076 0.000 0.899 276 D CB -0.789 39.960 40.800 -0.085 0.000 1.025 276 D HN 0.150 nan 8.370 nan 0.000 0.501 277 F N 0.337 120.167 119.950 -0.200 0.000 2.380 277 F HA 0.339 4.867 4.527 0.002 0.000 0.321 277 F C 1.352 177.076 175.800 -0.127 0.000 1.103 277 F CA -1.240 56.653 58.000 -0.178 0.000 1.067 277 F CB 1.021 39.944 39.000 -0.130 0.000 1.265 277 F HN -0.100 nan 8.300 nan 0.000 0.517 278 E N 0.956 121.190 120.200 0.057 0.000 2.344 278 E HA 0.233 4.584 4.350 0.002 0.000 0.270 278 E C -1.108 175.530 176.600 0.063 0.000 1.021 278 E CA -0.192 56.213 56.400 0.007 0.000 0.887 278 E CB 1.341 31.024 29.700 -0.027 0.000 0.997 278 E HN 0.151 nan 8.360 nan 0.000 0.429 279 V N 4.016 123.969 119.914 0.065 0.000 2.588 279 V HA 0.126 4.247 4.120 0.002 0.000 0.304 279 V C -0.410 175.815 176.094 0.219 0.000 1.042 279 V CA -1.031 61.351 62.300 0.136 0.000 0.877 279 V CB 2.058 33.976 31.823 0.157 0.000 0.996 279 V HN 0.618 nan 8.190 nan 0.000 0.425 280 D N 5.773 126.275 120.400 0.169 0.000 2.341 280 D HA 0.308 4.950 4.640 0.002 0.000 0.245 280 D C -2.106 174.277 176.300 0.139 0.000 1.106 280 D CA -0.920 53.173 54.000 0.154 0.000 0.905 280 D CB 1.086 41.934 40.800 0.079 0.000 1.202 280 D HN 0.328 nan 8.370 nan 0.000 0.426 281 P HA 0.079 nan 4.420 nan 0.000 0.269 281 P C -0.127 177.084 177.300 -0.148 0.000 1.215 281 P CA -0.231 62.700 63.100 -0.282 0.000 0.780 281 P CB 0.800 32.249 31.700 -0.419 0.000 0.898 282 L N 2.136 123.256 121.223 -0.172 0.000 2.417 282 L HA 0.110 4.451 4.340 0.002 0.000 0.268 282 L C 1.627 178.449 176.870 -0.079 0.000 1.158 282 L CA -0.266 54.525 54.840 -0.082 0.000 0.819 282 L CB 0.172 42.189 42.059 -0.070 0.000 1.112 282 L HN 0.317 nan 8.230 nan 0.000 0.458 283 D N -0.514 119.874 120.400 -0.020 0.000 2.183 283 D HA -0.076 4.566 4.640 0.002 0.000 0.203 283 D C 0.455 176.787 176.300 0.054 0.000 0.969 283 D CA 1.530 55.532 54.000 0.004 0.000 0.842 283 D CB 0.272 41.089 40.800 0.027 0.000 0.957 283 D HN 0.415 nan 8.370 nan 0.000 0.484 284 H N -1.856 117.182 119.070 -0.052 0.000 3.079 284 H HA 0.120 4.677 4.556 0.002 0.000 0.356 284 H C -2.278 173.009 175.328 -0.068 0.000 1.221 284 H CA -1.140 54.877 56.048 -0.052 0.000 1.185 284 H CB 2.338 32.095 29.762 -0.008 0.000 1.882 284 H HN -0.342 nan 8.280 nan 0.000 0.543 285 P HA -0.167 nan 4.420 nan 0.000 0.218 285 P C 1.339 178.645 177.300 0.010 0.000 1.146 285 P CA 2.089 64.962 63.100 -0.378 0.000 0.813 285 P CB 0.122 31.241 31.700 -0.967 0.000 0.778 286 S N -0.875 115.027 115.700 0.335 0.000 2.469 286 S HA -0.054 4.417 4.470 0.002 0.000 0.238 286 S C 1.942 176.652 174.600 0.182 0.000 0.998 286 S CA 0.907 59.303 58.200 0.326 0.000 0.957 286 S CB -1.142 62.274 63.200 0.361 0.000 0.764 286 S HN 0.137 nan 8.310 nan 0.000 0.514 287 A N 1.488 124.396 122.820 0.148 0.000 2.119 287 A HA 0.586 4.907 4.320 0.002 0.000 0.217 287 A C 1.350 178.975 177.584 0.067 0.000 1.153 287 A CA 0.528 52.618 52.037 0.088 0.000 0.692 287 A CB -1.019 18.022 19.000 0.069 0.000 0.799 287 A HN 0.839 nan 8.150 nan 0.000 0.458 288 A N 0.056 122.916 122.820 0.066 0.000 2.531 288 A HA 0.368 4.689 4.320 0.002 0.000 0.236 288 A C 1.423 179.042 177.584 0.060 0.000 1.062 288 A CA 0.736 52.807 52.037 0.058 0.000 0.760 288 A CB 0.007 19.041 19.000 0.058 0.000 0.995 288 A HN 0.774 nan 8.150 nan 0.000 0.501 289 T N -0.943 113.641 114.554 0.050 0.000 3.015 289 T HA 0.417 4.768 4.350 0.002 0.000 0.250 289 T C 1.452 176.172 174.700 0.034 0.000 1.057 289 T CA 1.072 63.197 62.100 0.042 0.000 1.066 289 T CB 0.047 68.936 68.868 0.036 0.000 0.959 289 T HN 2.406 nan 8.240 nan 0.000 0.488 290 G N 0.913 109.735 108.800 0.035 0.000 2.179 290 G HA2 -0.225 3.736 3.960 0.002 0.000 0.260 290 G HA3 -0.225 3.736 3.960 0.002 0.000 0.260 290 G C 0.059 174.969 174.900 0.017 0.000 0.977 290 G CA 0.070 45.185 45.100 0.025 0.000 0.641 290 G HN 0.782 nan 8.290 nan 0.000 0.533 291 V N 1.614 121.540 119.914 0.020 0.000 2.350 291 V HA 0.735 4.856 4.120 0.002 0.000 0.276 291 V C 0.917 177.021 176.094 0.017 0.000 1.028 291 V CA -0.493 61.815 62.300 0.013 0.000 0.860 291 V CB 1.111 32.943 31.823 0.014 0.000 0.990 291 V HN 1.099 nan 8.190 nan 0.000 0.453 292 A N 3.471 126.296 122.820 0.008 0.000 2.520 292 A HA 0.177 4.498 4.320 0.002 0.000 0.245 292 A C 0.355 177.947 177.584 0.013 0.000 1.072 292 A CA -0.087 51.955 52.037 0.008 0.000 0.761 292 A CB -0.180 18.815 19.000 -0.008 0.000 1.004 292 A HN 0.983 nan 8.150 nan 0.000 0.499 293 D N 1.131 121.543 120.400 0.021 0.000 2.451 293 D HA 0.075 4.716 4.640 0.002 0.000 0.254 293 D C 1.351 177.669 176.300 0.030 0.000 1.204 293 D CA 0.157 54.176 54.000 0.032 0.000 0.896 293 D CB 0.614 41.442 40.800 0.046 0.000 1.136 293 D HN 0.515 nan 8.370 nan 0.000 0.499 294 R N 3.999 124.519 120.500 0.034 0.000 2.096 294 R HA -0.189 4.152 4.340 0.002 0.000 0.240 294 R C 1.937 178.269 176.300 0.054 0.000 1.139 294 R CA 1.982 58.103 56.100 0.036 0.000 0.952 294 R CB -0.328 29.993 30.300 0.034 0.000 0.854 294 R HN 0.612 nan 8.270 nan 0.000 0.436 295 R N -0.007 120.536 120.500 0.073 0.000 2.081 295 R HA -0.135 4.206 4.340 0.002 0.000 0.235 295 R C 2.227 178.609 176.300 0.137 0.000 1.131 295 R CA 1.974 58.138 56.100 0.107 0.000 0.960 295 R CB -0.126 30.247 30.300 0.122 0.000 0.856 295 R HN 0.451 nan 8.270 nan 0.000 0.436 296 Q N -0.678 119.182 119.800 0.100 0.000 2.119 296 Q HA -0.128 4.213 4.340 0.002 0.000 0.201 296 Q C 2.130 178.117 176.000 -0.021 0.000 0.972 296 Q CA 1.212 57.017 55.803 0.003 0.000 0.847 296 Q CB 0.034 28.684 28.738 -0.148 0.000 0.903 296 Q HN 0.340 nan 8.270 nan 0.000 0.433 297 M N 0.660 120.265 119.600 0.009 0.000 2.132 297 M HA -0.130 4.351 4.480 0.002 0.000 0.263 297 M C 1.321 177.661 176.300 0.068 0.000 1.065 297 M CA 1.281 56.595 55.300 0.024 0.000 1.122 297 M CB -0.731 31.876 32.600 0.011 0.000 1.365 297 M HN 0.114 nan 8.290 nan 0.000 0.411 298 D N -0.071 120.375 120.400 0.076 0.000 2.117 298 D HA -0.113 4.528 4.640 0.002 0.000 0.197 298 D C 2.235 178.602 176.300 0.112 0.000 0.987 298 D CA 0.888 54.941 54.000 0.087 0.000 0.829 298 D CB -0.180 40.669 40.800 0.082 0.000 0.961 298 D HN 0.189 nan 8.370 nan 0.000 0.460 299 R N 0.282 120.884 120.500 0.169 0.000 2.073 299 R HA -0.090 4.251 4.340 0.002 0.000 0.234 299 R C 2.344 178.722 176.300 0.130 0.000 1.134 299 R CA 0.406 56.662 56.100 0.260 0.000 0.952 299 R CB -1.030 29.587 30.300 0.527 0.000 0.850 299 R HN 0.243 nan 8.270 nan 0.000 0.433 300 L N 0.976 122.255 121.223 0.094 0.000 2.046 300 L HA -0.096 4.245 4.340 0.002 0.000 0.208 300 L C 2.043 178.879 176.870 -0.057 0.000 1.077 300 L CA 1.836 56.620 54.840 -0.094 0.000 0.747 300 L CB -0.563 41.508 42.059 0.021 0.000 0.896 300 L HN -0.002 nan 8.230 nan 0.000 0.432 301 S N -0.153 115.586 115.700 0.065 0.000 2.383 301 S HA -0.060 4.411 4.470 0.002 0.000 0.227 301 S C 1.867 176.471 174.600 0.006 0.000 1.026 301 S CA 0.971 59.222 58.200 0.084 0.000 0.981 301 S CB -0.899 62.403 63.200 0.170 0.000 0.818 301 S HN 0.710 nan 8.310 nan 0.000 0.472 302 G N -0.297 108.513 108.800 0.017 0.000 2.402 302 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 302 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 302 G C 1.122 175.996 174.900 -0.042 0.000 1.162 302 G CA 0.454 45.550 45.100 -0.007 0.000 0.777 302 G HN 0.586 nan 8.290 nan 0.000 0.539 303 W N 1.112 122.261 121.300 -0.251 0.000 2.381 303 W HA 0.046 4.707 4.660 0.001 0.000 0.301 303 W C 2.309 178.711 176.519 -0.195 0.000 1.205 303 W CA 1.034 58.221 57.345 -0.264 0.000 1.285 303 W CB -0.104 28.913 29.460 -0.738 0.000 1.133 303 W HN 0.119 nan 8.180 nan 0.000 0.521 304 L N 0.258 121.494 121.223 0.021 0.000 2.093 304 L HA -0.176 4.166 4.340 0.002 0.000 0.208 304 L C 2.776 179.501 176.870 -0.242 0.000 1.085 304 L CA 1.619 56.398 54.840 -0.101 0.000 0.755 304 L CB -1.024 40.902 42.059 -0.221 0.000 0.904 304 L HN -0.031 nan 8.230 nan 0.000 0.435 305 R N 0.446 120.823 120.500 -0.205 0.000 2.083 305 R HA -0.207 4.134 4.340 0.002 0.000 0.237 305 R C 1.672 177.792 176.300 -0.301 0.000 1.137 305 R CA 2.215 58.194 56.100 -0.201 0.000 0.951 305 R CB -0.247 29.969 30.300 -0.139 0.000 0.851 305 R HN 0.353 nan 8.270 nan 0.000 0.434 306 D N -0.796 119.341 120.400 -0.438 0.000 2.162 306 D HA -0.090 4.551 4.640 0.002 0.000 0.203 306 D C 1.440 177.194 176.300 -0.910 0.000 0.967 306 D CA 1.114 54.699 54.000 -0.692 0.000 0.840 306 D CB -0.064 40.192 40.800 -0.907 0.000 0.972 306 D HN 0.472 nan 8.370 nan 0.000 0.482 307 H N -1.152 117.533 119.070 -0.642 0.000 2.827 307 H HA 0.263 4.821 4.556 0.002 0.000 0.269 307 H C 0.109 175.175 175.328 -0.436 0.000 1.031 307 H CA -0.082 55.564 56.048 -0.671 0.000 1.202 307 H CB 1.564 30.486 29.762 -1.400 0.000 1.511 307 H HN -0.023 nan 8.280 nan 0.000 0.517 308 L N 3.341 124.359 121.223 -0.341 0.000 2.475 308 L HA 0.310 4.651 4.340 0.002 0.000 0.253 308 L C -2.186 174.504 176.870 -0.299 0.000 1.483 308 L CA -1.475 53.130 54.840 -0.391 0.000 0.869 308 L CB 1.339 43.118 42.059 -0.466 0.000 1.086 308 L HN -0.237 nan 8.230 nan 0.000 0.514 309 P HA -0.067 nan 4.420 nan 0.000 0.239 309 P C 0.963 178.164 177.300 -0.165 0.000 1.184 309 P CA 0.891 63.877 63.100 -0.191 0.000 0.760 309 P CB -0.123 31.476 31.700 -0.168 0.000 0.884 310 T N -2.443 111.993 114.554 -0.196 0.000 3.007 310 T HA 0.017 4.368 4.350 0.002 0.000 0.270 310 T C 1.035 175.669 174.700 -0.109 0.000 1.107 310 T CA 0.398 62.405 62.100 -0.155 0.000 1.118 310 T CB -1.005 67.753 68.868 -0.183 0.000 0.889 310 T HN 0.086 nan 8.240 nan 0.000 0.506 311 V N -1.132 118.714 119.914 -0.114 0.000 2.815 311 V HA 0.608 4.730 4.120 0.002 0.000 0.314 311 V C -0.853 175.216 176.094 -0.041 0.000 1.064 311 V CA -1.508 60.760 62.300 -0.052 0.000 0.952 311 V CB 1.826 33.619 31.823 -0.050 0.000 1.020 311 V HN 0.103 nan 8.190 nan 0.000 0.439 312 D N 5.100 125.521 120.400 0.035 0.000 2.339 312 D HA 0.299 4.940 4.640 0.002 0.000 0.256 312 D C -1.393 174.982 176.300 0.126 0.000 1.214 312 D CA -2.065 51.968 54.000 0.057 0.000 0.877 312 D CB 1.800 42.648 40.800 0.080 0.000 1.111 312 D HN 0.550 nan 8.370 nan 0.000 0.478 313 P HA -0.011 nan 4.420 nan 0.000 0.242 313 P C -0.140 177.314 177.300 0.256 0.000 1.197 313 P CA 0.063 63.207 63.100 0.074 0.000 0.765 313 P CB 0.303 31.977 31.700 -0.044 0.000 0.936 314 D N 2.301 122.826 120.400 0.208 0.000 2.380 314 D HA 0.183 4.824 4.640 0.002 0.000 0.230 314 D C -2.088 174.287 176.300 0.125 0.000 1.154 314 D CA -2.768 51.319 54.000 0.145 0.000 0.859 314 D CB 0.688 41.533 40.800 0.074 0.000 1.045 314 D HN 0.092 nan 8.370 nan 0.000 0.495 315 P HA -0.072 nan 4.420 nan 0.000 0.265 315 P C 1.161 178.354 177.300 -0.178 0.000 1.193 315 P CA -0.239 62.673 63.100 -0.313 0.000 0.765 315 P CB 1.070 32.498 31.700 -0.454 0.000 0.823 316 V N 1.018 120.814 119.914 -0.196 0.000 2.719 316 V HA 0.122 4.243 4.120 0.002 0.000 0.252 316 V C 1.052 177.034 176.094 -0.186 0.000 1.065 316 V CA 0.985 63.205 62.300 -0.133 0.000 1.086 316 V CB -0.931 30.826 31.823 -0.110 0.000 0.700 316 V HN 0.616 nan 8.190 nan 0.000 0.467 317 R N 0.323 120.677 120.500 -0.242 0.000 2.594 317 R HA 0.517 4.859 4.340 0.002 0.000 0.265 317 R C -1.061 175.119 176.300 -0.200 0.000 1.070 317 R CA 0.291 56.271 56.100 -0.200 0.000 0.909 317 R CB 2.029 32.202 30.300 -0.213 0.000 1.243 317 R HN 0.451 nan 8.270 nan 0.000 0.455 318 T N -0.164 114.307 114.554 -0.138 0.000 2.924 318 T HA 0.828 5.179 4.350 0.002 0.000 0.291 318 T C -0.381 174.276 174.700 -0.071 0.000 1.045 318 T CA -0.315 61.717 62.100 -0.113 0.000 1.015 318 T CB 1.777 70.592 68.868 -0.087 0.000 1.103 318 T HN 0.760 nan 8.240 nan 0.000 0.496 319 S N 0.167 115.840 115.700 -0.045 0.000 2.683 319 S HA 0.819 5.290 4.470 0.002 0.000 0.269 319 S C -0.625 173.981 174.600 0.010 0.000 1.165 319 S CA -0.434 57.754 58.200 -0.020 0.000 0.840 319 S CB 1.105 64.288 63.200 -0.028 0.000 1.169 319 S HN 1.552 nan 8.310 nan 0.000 0.490 320 T N -2.155 112.414 114.554 0.025 0.000 2.887 320 T HA 0.828 5.180 4.350 0.002 0.000 0.292 320 T C -0.617 174.122 174.700 0.065 0.000 1.087 320 T CA -0.700 61.431 62.100 0.053 0.000 1.009 320 T CB 1.171 70.072 68.868 0.055 0.000 1.203 320 T HN 1.654 nan 8.240 nan 0.000 0.518 321 C N 1.438 120.794 119.300 0.092 0.000 3.086 321 C HA 0.739 5.200 4.460 0.002 0.000 0.311 321 C C -1.499 173.564 174.990 0.121 0.000 1.260 321 C CA -0.929 58.147 59.018 0.097 0.000 1.426 321 C CB 0.362 28.164 27.740 0.104 0.000 1.826 321 C HN 1.019 nan 8.230 nan 0.000 0.474 322 L N 4.411 125.700 121.223 0.111 0.000 2.282 322 L HA 0.678 5.019 4.340 0.002 0.000 0.288 322 L C 0.554 177.519 176.870 0.159 0.000 1.033 322 L CA -0.198 54.716 54.840 0.123 0.000 0.807 322 L CB 1.330 43.432 42.059 0.072 0.000 1.209 322 L HN 0.878 nan 8.230 nan 0.000 0.423 323 A N 3.889 126.855 122.820 0.243 0.000 2.305 323 A HA 0.763 5.084 4.320 0.002 0.000 0.322 323 A C -0.546 177.206 177.584 0.280 0.000 1.187 323 A CA -0.462 51.775 52.037 0.334 0.000 0.825 323 A CB 1.298 20.593 19.000 0.492 0.000 1.164 323 A HN 0.438 nan 8.150 nan 0.000 0.498 324 V N 3.799 123.840 119.914 0.210 0.000 2.409 324 V HA 0.494 4.615 4.120 0.002 0.000 0.290 324 V C -0.505 175.634 176.094 0.076 0.000 1.017 324 V CA -0.109 62.235 62.300 0.074 0.000 0.841 324 V CB 0.624 32.370 31.823 -0.129 0.000 1.003 324 V HN 0.770 nan 8.190 nan 0.000 0.426 325 L N 5.402 126.697 121.223 0.119 0.000 2.371 325 L HA 0.623 4.965 4.340 0.002 0.000 0.262 325 L C -2.748 174.080 176.870 -0.069 0.000 1.006 325 L CA -2.174 52.680 54.840 0.024 0.000 0.818 325 L CB 3.081 45.203 42.059 0.105 0.000 1.354 325 L HN 0.327 nan 8.230 nan 0.000 0.415 326 P HA 0.037 nan 4.420 nan 0.000 0.265 326 P C 0.364 177.643 177.300 -0.034 0.000 1.193 326 P CA 0.158 63.044 63.100 -0.358 0.000 0.765 326 P CB 0.693 32.130 31.700 -0.439 0.000 0.823 327 T N 0.152 114.751 114.554 0.075 0.000 2.833 327 T HA -0.132 4.219 4.350 0.002 0.000 0.269 327 T C 0.631 175.370 174.700 0.065 0.000 1.054 327 T CA 1.338 63.489 62.100 0.085 0.000 1.135 327 T CB -0.571 68.343 68.868 0.075 0.000 0.869 327 T HN 0.501 nan 8.240 nan 0.000 0.466 328 D N 2.216 122.662 120.400 0.075 0.000 2.338 328 D HA 0.088 4.729 4.640 0.002 0.000 0.255 328 D C -1.326 174.986 176.300 0.020 0.000 1.237 328 D CA -2.476 51.558 54.000 0.056 0.000 0.883 328 D CB 1.305 42.155 40.800 0.084 0.000 1.087 328 D HN 0.086 nan 8.370 nan 0.000 0.485 329 P HA -0.121 nan 4.420 nan 0.000 0.228 329 P C 0.531 177.817 177.300 -0.023 0.000 1.151 329 P CA 0.628 63.710 63.100 -0.030 0.000 0.770 329 P CB 0.529 32.209 31.700 -0.034 0.000 0.786 330 E N -0.051 120.151 120.200 0.003 0.000 2.285 330 E HA 0.019 4.370 4.350 0.002 0.000 0.194 330 E C 0.890 177.502 176.600 0.019 0.000 0.997 330 E CA 0.465 56.874 56.400 0.015 0.000 0.845 330 E CB -0.053 29.664 29.700 0.028 0.000 0.782 330 E HN 0.429 nan 8.360 nan 0.000 0.491 331 R N 0.889 121.401 120.500 0.019 0.000 2.474 331 R HA 0.230 4.571 4.340 0.002 0.000 0.295 331 R C 1.133 177.375 176.300 -0.096 0.000 0.980 331 R CA -0.328 55.789 56.100 0.029 0.000 0.934 331 R CB 0.998 31.383 30.300 0.141 0.000 1.101 331 R HN -0.068 nan 8.270 nan 0.000 0.469 332 Q N 1.461 121.168 119.800 -0.155 0.000 2.390 332 Q HA 0.208 4.549 4.340 0.002 0.000 0.216 332 Q C -0.103 175.382 176.000 -0.858 0.000 0.916 332 Q CA 1.077 56.567 55.803 -0.521 0.000 0.911 332 Q CB 0.553 28.947 28.738 -0.574 0.000 1.035 332 Q HN 0.409 nan 8.270 nan 0.000 0.541 333 F N -0.933 119.078 119.950 0.103 0.000 2.626 333 F HA 0.457 4.985 4.527 0.002 0.000 0.311 333 F C -0.693 175.239 175.800 0.220 0.000 1.088 333 F CA -1.040 57.033 58.000 0.121 0.000 0.949 333 F CB 1.658 40.807 39.000 0.248 0.000 1.322 333 F HN -0.234 nan 8.300 nan 0.000 0.461 334 F N 3.373 123.453 119.950 0.217 0.000 2.366 334 F HA 0.588 5.116 4.527 0.002 0.000 0.366 334 F C -0.905 174.920 175.800 0.040 0.000 1.096 334 F CA -0.962 57.079 58.000 0.069 0.000 1.060 334 F CB 1.631 40.629 39.000 -0.002 0.000 1.282 334 F HN 0.154 nan 8.300 nan 0.000 0.450 335 L N 3.987 125.319 121.223 0.182 0.000 2.491 335 L HA 0.896 5.237 4.340 0.002 0.000 0.267 335 L C -0.582 176.270 176.870 -0.029 0.000 0.971 335 L CA 0.068 54.918 54.840 0.016 0.000 0.857 335 L CB 1.546 43.429 42.059 -0.295 0.000 1.226 335 L HN 0.633 nan 8.230 nan 0.000 0.408 336 G N 1.583 110.370 108.800 -0.021 0.000 2.325 336 G HA2 0.443 4.404 3.960 0.002 0.000 0.295 336 G HA3 0.443 4.404 3.960 0.002 0.000 0.295 336 G C -0.925 173.960 174.900 -0.025 0.000 1.274 336 G CA 0.063 45.142 45.100 -0.034 0.000 0.857 336 G HN 0.761 nan 8.290 nan 0.000 0.499 337 T N -2.409 112.127 114.554 -0.029 0.000 2.910 337 T HA 0.667 5.018 4.350 0.002 0.000 0.279 337 T C 1.088 175.774 174.700 -0.022 0.000 0.989 337 T CA 0.672 62.760 62.100 -0.020 0.000 0.968 337 T CB 1.695 70.553 68.868 -0.017 0.000 1.135 337 T HN 1.830 nan 8.240 nan 0.000 0.562 338 A N -0.267 122.547 122.820 -0.011 0.000 2.462 338 A HA 0.276 4.597 4.320 0.002 0.000 0.261 338 A C 2.108 179.688 177.584 -0.007 0.000 1.323 338 A CA -0.176 51.854 52.037 -0.011 0.000 0.913 338 A CB -0.858 18.144 19.000 0.002 0.000 1.028 338 A HN 0.904 nan 8.150 nan 0.000 0.511 339 R N 0.396 120.890 120.500 -0.010 0.000 2.117 339 R HA -0.171 4.170 4.340 0.002 0.000 0.243 339 R C 0.231 176.537 176.300 0.009 0.000 1.143 339 R CA 1.960 58.058 56.100 -0.003 0.000 0.968 339 R CB -0.040 30.254 30.300 -0.010 0.000 0.863 339 R HN 0.404 nan 8.270 nan 0.000 0.444 340 D N -0.163 120.232 120.400 -0.009 0.000 2.340 340 D HA 0.016 4.657 4.640 0.002 0.000 0.220 340 D C 1.211 177.576 176.300 0.109 0.000 1.039 340 D CA 0.421 54.429 54.000 0.014 0.000 0.866 340 D CB 0.411 41.126 40.800 -0.142 0.000 0.913 340 D HN 0.353 nan 8.370 nan 0.000 0.523 341 L N -0.727 120.528 121.223 0.053 0.000 2.609 341 L HA 0.311 4.652 4.340 0.002 0.000 0.230 341 L C 0.826 177.703 176.870 0.011 0.000 1.087 341 L CA 0.146 55.020 54.840 0.056 0.000 0.874 341 L CB 0.022 42.089 42.059 0.013 0.000 1.114 341 L HN -0.044 nan 8.230 nan 0.000 0.488 342 M N -3.064 116.516 119.600 -0.033 0.000 2.790 342 M HA 0.382 4.863 4.480 0.002 0.000 0.272 342 M C -1.134 175.094 176.300 -0.120 0.000 1.168 342 M CA -0.615 54.617 55.300 -0.114 0.000 0.829 342 M CB 1.488 34.047 32.600 -0.067 0.000 1.675 342 M HN -0.352 nan 8.290 nan 0.000 0.505 343 T N 1.528 115.969 114.554 -0.188 0.000 2.853 343 T HA 0.218 4.569 4.350 0.002 0.000 0.298 343 T C 0.111 174.647 174.700 -0.273 0.000 0.978 343 T CA 0.664 62.579 62.100 -0.307 0.000 1.152 343 T CB -0.361 68.276 68.868 -0.383 0.000 0.914 343 T HN 0.828 nan 8.240 nan 0.000 0.539 344 H N 0.632 119.694 119.070 -0.013 0.000 3.022 344 H HA -0.155 4.402 4.556 0.002 0.000 0.258 344 H C 1.585 176.909 175.328 -0.008 0.000 1.212 344 H CA 0.730 56.773 56.048 -0.008 0.000 1.126 344 H CB -1.632 28.125 29.762 -0.007 0.000 1.267 344 H HN 0.856 nan 8.280 nan 0.000 0.345 345 G N 1.100 109.923 108.800 0.039 0.000 2.509 345 G HA2 -0.219 3.742 3.960 0.002 0.000 0.218 345 G HA3 -0.219 3.742 3.960 0.002 0.000 0.218 345 G C 1.547 176.463 174.900 0.028 0.000 1.124 345 G CA 0.772 45.888 45.100 0.028 0.000 0.776 345 G HN 0.635 nan 8.290 nan 0.000 0.547 346 E N 1.233 121.453 120.200 0.033 0.000 2.409 346 E HA -0.089 4.262 4.350 0.002 0.000 0.198 346 E C 1.538 178.150 176.600 0.019 0.000 1.024 346 E CA 0.610 57.021 56.400 0.019 0.000 0.861 346 E CB -0.251 29.460 29.700 0.019 0.000 0.788 346 E HN 0.345 nan 8.360 nan 0.000 0.521 347 K N 0.601 121.023 120.400 0.037 0.000 2.459 347 K HA 0.198 4.519 4.320 0.002 0.000 0.193 347 K C 0.513 177.123 176.600 0.016 0.000 1.030 347 K CA 0.194 56.496 56.287 0.024 0.000 1.026 347 K CB 0.344 32.862 32.500 0.031 0.000 0.809 347 K HN 0.166 nan 8.250 nan 0.000 0.504 348 L N 1.998 123.232 121.223 0.019 0.000 2.298 348 L HA 0.300 4.642 4.340 0.002 0.000 0.284 348 L C -0.453 176.421 176.870 0.007 0.000 1.013 348 L CA -0.840 54.009 54.840 0.015 0.000 0.824 348 L CB 1.790 43.862 42.059 0.022 0.000 1.221 348 L HN -0.267 nan 8.230 nan 0.000 0.418 349 V N 4.562 124.477 119.914 0.002 0.000 2.432 349 V HA 0.339 4.461 4.120 0.002 0.000 0.275 349 V C 0.141 176.244 176.094 0.015 0.000 1.043 349 V CA -0.471 61.828 62.300 -0.002 0.000 0.925 349 V CB 1.975 33.789 31.823 -0.015 0.000 0.985 349 V HN 0.426 nan 8.190 nan 0.000 0.466 350 V N 5.621 125.547 119.914 0.020 0.000 2.444 350 V HA 0.341 4.463 4.120 0.002 0.000 0.294 350 V C -1.016 175.125 176.094 0.079 0.000 1.022 350 V CA -0.782 61.541 62.300 0.039 0.000 0.850 350 V CB 1.570 33.408 31.823 0.025 0.000 0.992 350 V HN 0.758 nan 8.190 nan 0.000 0.426 351 Y N 3.695 123.987 120.300 -0.012 0.000 2.402 351 Y HA 0.690 5.241 4.550 0.002 0.000 0.332 351 Y C 0.807 176.723 175.900 0.027 0.000 0.960 351 Y CA -0.895 57.194 58.100 -0.018 0.000 1.228 351 Y CB 1.545 39.989 38.460 -0.027 0.000 1.120 351 Y HN 0.615 nan 8.280 nan 0.000 0.491 352 G N 3.382 111.885 108.800 -0.495 0.000 2.850 352 G HA2 0.520 4.481 3.960 0.002 0.000 0.211 352 G HA3 0.520 4.481 3.960 0.002 0.000 0.211 352 G C -0.268 174.278 174.900 -0.591 0.000 1.124 352 G CA 0.379 45.247 45.100 -0.387 0.000 0.769 352 G HN 0.967 nan 8.290 nan 0.000 0.535 353 A N -1.554 120.878 122.820 -0.646 0.000 2.590 353 A HA 0.792 5.113 4.320 0.002 0.000 0.294 353 A C -0.329 177.222 177.584 -0.055 0.000 1.046 353 A CA 0.174 51.940 52.037 -0.452 0.000 0.684 353 A CB 0.799 19.446 19.000 -0.589 0.000 1.279 353 A HN 1.781 nan 8.150 nan 0.000 0.415 354 G N -0.814 108.082 108.800 0.161 0.000 2.352 354 G HA2 0.376 4.337 3.960 0.002 0.000 0.305 354 G HA3 0.376 4.337 3.960 0.002 0.000 0.305 354 G C -1.336 173.909 174.900 0.575 0.000 1.537 354 G CA -0.282 45.096 45.100 0.463 0.000 0.959 354 G HN 1.629 nan 8.290 nan 0.000 0.668 355 W N 1.991 123.474 121.300 0.306 0.000 2.289 355 W HA 0.553 5.214 4.660 0.002 0.000 0.342 355 W C 0.213 176.964 176.519 0.386 0.000 0.958 355 W CA -0.167 57.331 57.345 0.255 0.000 1.492 355 W CB 0.922 30.458 29.460 0.127 0.000 1.336 355 W HN 0.992 nan 8.180 nan 0.000 0.371 356 A N 4.505 127.517 122.820 0.320 0.000 2.624 356 A HA 0.095 4.416 4.320 0.002 0.000 0.287 356 A C 0.674 178.116 177.584 -0.238 0.000 1.087 356 A CA -0.435 51.662 52.037 0.101 0.000 0.964 356 A CB -0.635 18.530 19.000 0.274 0.000 1.231 356 A HN 0.574 nan 8.150 nan 0.000 0.551 357 F N 2.171 121.953 119.950 -0.281 0.000 2.216 357 F HA -0.187 4.341 4.527 0.002 0.000 0.300 357 F C 2.409 178.023 175.800 -0.310 0.000 1.085 357 F CA 2.241 60.092 58.000 -0.248 0.000 1.326 357 F CB 0.229 39.099 39.000 -0.218 0.000 1.027 357 F HN 0.380 nan 8.300 nan 0.000 0.497 358 K N -1.161 118.964 120.400 -0.458 0.000 2.280 358 K HA -0.166 4.155 4.320 0.002 0.000 0.202 358 K C 0.911 176.925 176.600 -0.977 0.000 1.047 358 K CA 1.455 57.186 56.287 -0.927 0.000 0.942 358 K CB -0.718 30.869 32.500 -1.523 0.000 0.739 358 K HN 0.259 nan 8.250 nan 0.000 0.457 359 F N 0.796 120.310 119.950 -0.727 0.000 2.639 359 F HA 0.206 4.734 4.527 0.002 0.000 0.302 359 F C 1.669 176.826 175.800 -1.073 0.000 1.097 359 F CA -1.158 56.222 58.000 -1.034 0.000 1.294 359 F CB -0.005 37.979 39.000 -1.694 0.000 1.027 359 F HN -0.262 nan 8.300 nan 0.000 0.550 360 V N 1.932 121.412 119.914 -0.724 0.000 2.282 360 V HA -0.260 3.861 4.120 0.002 0.000 0.249 360 V C -0.173 175.555 176.094 -0.611 0.000 1.057 360 V CA 2.329 64.217 62.300 -0.687 0.000 1.032 360 V CB -1.274 30.073 31.823 -0.794 0.000 0.645 360 V HN 0.175 nan 8.190 nan 0.000 0.447 361 P HA -0.116 nan 4.420 nan 0.000 0.217 361 P C 1.819 178.869 177.300 -0.417 0.000 1.150 361 P CA 1.052 63.783 63.100 -0.615 0.000 0.832 361 P CB -0.031 31.133 31.700 -0.893 0.000 0.787 362 L N -1.671 119.284 121.223 -0.446 0.000 2.044 362 L HA -0.056 4.285 4.340 0.002 0.000 0.205 362 L C 2.074 178.830 176.870 -0.189 0.000 1.075 362 L CA 1.930 56.544 54.840 -0.376 0.000 0.747 362 L CB -1.369 40.440 42.059 -0.417 0.000 0.903 362 L HN -0.173 nan 8.230 nan 0.000 0.435 363 F N 0.360 120.039 119.950 -0.452 0.000 2.171 363 F HA 0.002 4.530 4.527 0.002 0.000 0.300 363 F C 2.529 178.125 175.800 -0.340 0.000 1.090 363 F CA 0.804 58.539 58.000 -0.441 0.000 1.293 363 F CB -1.803 36.843 39.000 -0.590 0.000 1.013 363 F HN 0.212 nan 8.300 nan 0.000 0.486 364 G N -0.445 108.281 108.800 -0.123 0.000 2.418 364 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 364 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 364 G C 1.895 176.711 174.900 -0.140 0.000 1.158 364 G CA 0.762 45.788 45.100 -0.124 0.000 0.771 364 G HN 0.288 nan 8.290 nan 0.000 0.545 365 R N 0.058 120.454 120.500 -0.172 0.000 2.075 365 R HA 0.064 4.405 4.340 0.002 0.000 0.232 365 R C 2.512 178.749 176.300 -0.105 0.000 1.126 365 R CA 1.118 57.123 56.100 -0.159 0.000 0.963 365 R CB -0.328 29.879 30.300 -0.155 0.000 0.858 365 R HN 0.411 nan 8.270 nan 0.000 0.435 366 I N 0.199 120.694 120.570 -0.126 0.000 2.179 366 I HA -0.344 3.827 4.170 0.002 0.000 0.242 366 I C 2.435 178.496 176.117 -0.094 0.000 1.088 366 I CA 1.021 62.264 61.300 -0.094 0.000 1.357 366 I CB -0.284 37.615 38.000 -0.168 0.000 1.051 366 I HN 0.341 nan 8.210 nan 0.000 0.409 367 C N 0.758 119.991 119.300 -0.110 0.000 2.413 367 C HA -0.156 4.306 4.460 0.002 0.000 0.277 367 C C 3.183 178.127 174.990 -0.078 0.000 1.265 367 C CA 0.989 59.957 59.018 -0.083 0.000 1.752 367 C CB -1.237 26.463 27.740 -0.067 0.000 1.998 367 C HN 0.603 nan 8.230 nan 0.000 0.489 368 A N 0.670 123.436 122.820 -0.091 0.000 1.898 368 A HA -0.168 4.154 4.320 0.002 0.000 0.216 368 A C 1.788 179.314 177.584 -0.097 0.000 1.181 368 A CA 2.040 54.017 52.037 -0.099 0.000 0.620 368 A CB -0.568 18.359 19.000 -0.122 0.000 0.819 368 A HN 0.518 nan 8.150 nan 0.000 0.442 369 D N 0.381 120.735 120.400 -0.076 0.000 2.092 369 D HA -0.156 4.485 4.640 0.002 0.000 0.193 369 D C 1.892 178.152 176.300 -0.067 0.000 0.994 369 D CA 1.362 55.326 54.000 -0.060 0.000 0.828 369 D CB -0.467 40.320 40.800 -0.022 0.000 0.963 369 D HN 0.453 nan 8.370 nan 0.000 0.450 370 L N 0.367 121.554 121.223 -0.060 0.000 2.201 370 L HA -0.069 4.273 4.340 0.002 0.000 0.212 370 L C 2.391 179.222 176.870 -0.065 0.000 1.105 370 L CA 0.824 55.630 54.840 -0.056 0.000 0.775 370 L CB -0.371 41.658 42.059 -0.049 0.000 0.913 370 L HN -0.027 nan 8.230 nan 0.000 0.440 371 A N -0.077 122.695 122.820 -0.080 0.000 2.014 371 A HA -0.053 4.268 4.320 0.002 0.000 0.218 371 A C 2.018 179.524 177.584 -0.130 0.000 1.163 371 A CA 1.634 53.618 52.037 -0.089 0.000 0.652 371 A CB -0.278 18.669 19.000 -0.088 0.000 0.808 371 A HN 0.336 nan 8.150 nan 0.000 0.449 372 V N -5.664 114.148 119.914 -0.171 0.000 3.502 372 V HA 0.362 4.483 4.120 0.002 0.000 0.288 372 V C 0.869 176.868 176.094 -0.158 0.000 1.461 372 V CA 0.577 62.727 62.300 -0.251 0.000 1.029 372 V CB 0.354 31.861 31.823 -0.528 0.000 0.843 372 V HN 0.252 nan 8.190 nan 0.000 0.438 373 E N -0.371 119.768 120.200 -0.102 0.000 2.603 373 E HA 0.116 4.467 4.350 0.002 0.000 0.224 373 E C 0.470 177.041 176.600 -0.048 0.000 0.896 373 E CA 0.761 57.123 56.400 -0.065 0.000 1.224 373 E CB 0.635 30.302 29.700 -0.055 0.000 1.206 373 E HN 0.508 nan 8.360 nan 0.000 0.576 374 D N 1.318 121.688 120.400 -0.049 0.000 3.076 374 D HA -0.141 4.500 4.640 0.002 0.000 0.218 374 D C -0.818 175.463 176.300 -0.032 0.000 1.156 374 D CA 1.384 55.362 54.000 -0.036 0.000 0.921 374 D CB -1.080 39.704 40.800 -0.026 0.000 1.113 374 D HN 0.270 nan 8.370 nan 0.000 0.418 375 S N -2.357 113.322 115.700 -0.035 0.000 2.537 375 S HA 0.645 5.116 4.470 0.002 0.000 0.271 375 S C -0.630 173.953 174.600 -0.028 0.000 1.148 375 S CA -0.051 58.130 58.200 -0.031 0.000 0.868 375 S CB 2.798 65.979 63.200 -0.031 0.000 1.115 375 S HN 0.165 nan 8.310 nan 0.000 0.461 376 T N 0.228 114.771 114.554 -0.018 0.000 2.907 376 T HA 0.713 5.064 4.350 0.002 0.000 0.292 376 T C 1.063 175.742 174.700 -0.035 0.000 1.043 376 T CA -0.005 62.096 62.100 0.001 0.000 1.003 376 T CB 1.392 70.299 68.868 0.064 0.000 1.084 376 T HN 1.312 nan 8.240 nan 0.000 0.483 377 A N 2.669 125.420 122.820 -0.114 0.000 2.119 377 A HA 0.231 4.553 4.320 0.002 0.000 0.216 377 A C 0.152 177.579 177.584 -0.262 0.000 1.152 377 A CA 0.659 52.565 52.037 -0.218 0.000 0.708 377 A CB -0.574 18.233 19.000 -0.322 0.000 0.805 377 A HN 0.765 nan 8.150 nan 0.000 0.460 378 Y N 0.429 120.696 120.300 -0.055 0.000 2.346 378 Y HA 0.319 4.870 4.550 0.002 0.000 0.330 378 Y C 0.432 176.300 175.900 -0.054 0.000 1.178 378 Y CA -1.002 57.064 58.100 -0.057 0.000 1.331 378 Y CB 0.357 38.774 38.460 -0.072 0.000 1.253 378 Y HN 0.185 nan 8.280 nan 0.000 0.529 379 D N 3.791 124.258 120.400 0.112 0.000 2.339 379 D HA 0.126 4.768 4.640 0.002 0.000 0.256 379 D C 0.183 176.508 176.300 0.042 0.000 1.214 379 D CA -0.024 54.008 54.000 0.053 0.000 0.877 379 D CB 0.150 40.974 40.800 0.040 0.000 1.111 379 D HN 0.540 nan 8.370 nan 0.000 0.478 380 I N 0.884 121.466 120.570 0.019 0.000 3.833 380 I HA 0.167 4.338 4.170 0.002 0.000 0.328 380 I C 1.261 177.383 176.117 0.009 0.000 1.554 380 I CA -0.462 60.836 61.300 -0.004 0.000 1.116 380 I CB 0.183 38.158 38.000 -0.043 0.000 1.182 380 I HN 0.212 nan 8.210 nan 0.000 0.459 381 S N 1.907 117.617 115.700 0.016 0.000 2.383 381 S HA -0.132 4.339 4.470 0.002 0.000 0.229 381 S C 1.929 176.549 174.600 0.033 0.000 1.030 381 S CA 0.964 59.174 58.200 0.015 0.000 1.002 381 S CB -0.490 62.717 63.200 0.013 0.000 0.829 381 S HN 0.631 nan 8.310 nan 0.000 0.467 382 R N 0.710 121.243 120.500 0.055 0.000 2.310 382 R HA 0.341 4.682 4.340 0.002 0.000 0.202 382 R C 0.986 177.363 176.300 0.129 0.000 0.933 382 R CA 0.321 56.470 56.100 0.082 0.000 1.054 382 R CB -0.240 30.114 30.300 0.090 0.000 0.985 382 R HN 0.456 nan 8.270 nan 0.000 0.489 383 L N 0.298 121.594 121.223 0.121 0.000 2.700 383 L HA 0.351 4.692 4.340 0.002 0.000 0.234 383 L C 0.580 177.542 176.870 0.153 0.000 1.156 383 L CA -0.592 54.359 54.840 0.186 0.000 0.946 383 L CB 0.077 42.207 42.059 0.118 0.000 1.216 383 L HN -0.012 nan 8.230 nan 0.000 0.493 384 A N 1.413 124.276 122.820 0.073 0.000 2.546 384 A HA 0.267 4.588 4.320 0.002 0.000 0.243 384 A C -2.182 175.345 177.584 -0.095 0.000 1.063 384 A CA -0.726 51.306 52.037 -0.008 0.000 0.757 384 A CB -0.539 18.437 19.000 -0.041 0.000 0.991 384 A HN 0.006 nan 8.150 nan 0.000 0.503 385 P HA 0.086 nan 4.420 nan 0.000 0.262 385 P C -0.612 176.281 177.300 -0.678 0.000 1.199 385 P CA 0.333 63.103 63.100 -0.550 0.000 0.763 385 P CB 0.474 32.014 31.700 -0.266 0.000 0.790 386 Q N 1.720 120.787 119.800 -1.223 0.000 2.274 386 Q HA 0.246 4.588 4.340 0.002 0.000 0.256 386 Q C 0.323 176.095 176.000 -0.380 0.000 0.927 386 Q CA -0.146 55.305 55.803 -0.586 0.000 0.939 386 Q CB 1.448 29.989 28.738 -0.328 0.000 1.201 386 Q HN 0.306 nan 8.270 nan 0.000 0.426 387 S N 1.123 116.703 115.700 -0.201 0.000 2.565 387 S HA 0.357 4.828 4.470 0.002 0.000 0.276 387 S C 0.678 175.229 174.600 -0.081 0.000 1.326 387 S CA 0.154 58.283 58.200 -0.119 0.000 1.045 387 S CB 0.673 63.827 63.200 -0.076 0.000 0.918 387 S HN 0.640 nan 8.310 nan 0.000 0.505 388 A N 4.699 127.481 122.820 -0.063 0.000 2.275 388 A HA 0.400 4.721 4.320 0.002 0.000 0.212 388 A C 0.303 177.852 177.584 -0.058 0.000 1.201 388 A CA -0.068 51.938 52.037 -0.051 0.000 0.843 388 A CB -0.337 18.626 19.000 -0.062 0.000 0.873 388 A HN 0.730 nan 8.150 nan 0.000 0.492 389 L N -0.604 120.577 121.223 -0.070 0.000 2.322 389 L HA 0.532 4.874 4.340 0.002 0.000 0.269 389 L C -0.720 176.060 176.870 -0.151 0.000 1.012 389 L CA -1.348 53.434 54.840 -0.096 0.000 0.815 389 L CB 1.157 43.168 42.059 -0.080 0.000 1.295 389 L HN -0.027 nan 8.230 nan 0.000 0.438 390 L N 0.858 121.935 121.223 -0.243 0.000 2.456 390 L HA 0.142 4.483 4.340 0.002 0.000 0.272 390 L C 0.294 176.862 176.870 -0.504 0.000 1.189 390 L CA 0.285 54.898 54.840 -0.378 0.000 0.846 390 L CB -0.140 41.596 42.059 -0.537 0.000 1.111 390 L HN 0.458 nan 8.230 nan 0.000 0.475 391 E N 1.264 121.268 120.200 -0.327 0.000 2.129 391 E HA 0.116 4.467 4.350 0.002 0.000 0.283 391 E C -0.212 176.305 176.600 -0.139 0.000 1.080 391 E CA 0.586 56.882 56.400 -0.174 0.000 0.867 391 E CB 0.145 29.846 29.700 0.001 0.000 1.056 391 E HN 0.569 nan 8.360 nan 0.000 0.404 392 H N 2.882 121.823 119.070 -0.215 0.000 3.233 392 H HA 0.163 4.720 4.556 0.002 0.000 0.263 392 H C -0.205 174.967 175.328 -0.261 0.000 1.168 392 H CA -0.587 55.322 56.048 -0.230 0.000 1.159 392 H CB 0.474 30.081 29.762 -0.257 0.000 1.593 392 H HN 0.468 nan 8.280 nan 0.000 0.580 393 H N 0.138 119.220 119.070 0.021 0.000 2.488 393 H HA 0.083 4.640 4.556 0.002 0.000 0.347 393 H C -0.243 174.885 175.328 -0.334 0.000 1.174 393 H CA -0.330 55.638 56.048 -0.134 0.000 1.307 393 H CB 0.835 30.491 29.762 -0.177 0.000 1.517 393 H HN 0.313 nan 8.280 nan 0.000 0.554 394 H N 1.999 120.941 119.070 -0.214 0.000 2.722 394 H HA 0.157 4.714 4.556 0.002 0.000 0.328 394 H C -0.310 174.768 175.328 -0.417 0.000 1.067 394 H CA 0.331 56.237 56.048 -0.237 0.000 1.447 394 H CB 0.131 29.831 29.762 -0.103 0.000 1.469 394 H HN 0.480 nan 8.280 nan 0.000 0.544 395 H N 0.000 118.743 119.070 -0.546 0.000 2.539 395 H HA 0.000 4.557 4.556 0.002 0.000 0.296 395 H CA 0.000 55.825 56.048 -0.372 0.000 1.023 395 H CB 0.000 29.659 29.762 -0.172 0.000 1.292 395 H HN 0.000 nan 8.280 nan 0.000 0.496