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 2web_1_A DATA FIRST_RESID 1 DATA SEQUENCE AASGVATNTP TANDEEYITP VTIGGTTLNL NFDTGSADLW VFSTELPASQ DATA SEQUENCE QSGHSVYNPS ATGKELSGYT WSISYGDGSS ASGNVFTDSV TVGGVTAHGQ DATA SEQUENCE AVQAAQQISA QFQQDTNNDG LLGLAFSSIN TVQPQSQTTF FDTVKSSLAQ DATA SEQUENCE PLFAVALKHQ QPGVYDFGFI DSSKYTGSLT YTGVDNSQGF WSFNVDSYTA DATA SEQUENCE GSQSGDGFSG IADTGTTLLL LDDSVVSQYY SQVSGAQQDS NAGGYVFDcS DATA SEQUENCE TNLPDFSVSI SGYTATVPGS LINYGPSGDG STcLGGIQSN SGIGFSIFGD DATA SEQUENCE IFLKSQYVVF DSDGPQLGFA PQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.609 177.584 0.042 0.000 1.274 1 A CA 0.000 52.058 52.037 0.035 0.000 0.836 1 A CB 0.000 19.026 19.000 0.044 0.000 0.831 2 A N 0.424 123.280 122.820 0.059 0.000 2.294 2 A HA 1.013 5.339 4.320 0.011 0.000 0.330 2 A C 0.318 177.977 177.584 0.125 0.000 1.133 2 A CA 0.226 52.309 52.037 0.076 0.000 0.836 2 A CB 0.816 19.857 19.000 0.070 0.000 1.190 2 A HN 2.642 nan 8.150 nan 0.000 0.492 3 S N -0.890 114.892 115.700 0.137 0.000 2.595 3 S HA 0.830 5.306 4.470 0.011 0.000 0.270 3 S C -0.494 174.239 174.600 0.222 0.000 1.145 3 S CA -0.074 58.265 58.200 0.232 0.000 0.825 3 S CB 0.954 64.219 63.200 0.108 0.000 1.107 3 S HN 2.422 nan 8.310 nan 0.000 0.461 4 G N -0.443 108.591 108.800 0.390 0.000 2.576 4 G HA2 0.604 4.571 3.960 0.011 0.000 0.290 4 G HA3 0.604 4.571 3.960 0.011 0.000 0.290 4 G C -2.113 173.101 174.900 0.523 0.000 1.442 4 G CA -0.396 44.911 45.100 0.345 0.000 0.792 4 G HN 1.399 nan 8.290 nan 0.000 0.491 5 V N 0.148 120.297 119.914 0.391 0.000 2.569 5 V HA 0.760 4.887 4.120 0.011 0.000 0.301 5 V C 0.154 176.421 176.094 0.289 0.000 1.044 5 V CA -0.460 62.073 62.300 0.389 0.000 0.874 5 V CB 1.349 33.367 31.823 0.324 0.000 1.002 5 V HN 1.457 nan 8.190 nan 0.000 0.424 6 A N 3.038 126.055 122.820 0.327 0.000 2.318 6 A HA 0.796 5.122 4.320 0.011 0.000 0.324 6 A C 0.080 177.757 177.584 0.154 0.000 1.170 6 A CA -0.447 51.719 52.037 0.216 0.000 0.810 6 A CB 1.013 20.167 19.000 0.256 0.000 1.198 6 A HN 0.698 nan 8.150 nan 0.000 0.484 7 T N 2.921 117.519 114.554 0.075 0.000 2.806 7 T HA 0.412 4.768 4.350 0.011 0.000 0.290 7 T C 0.275 174.981 174.700 0.010 0.000 0.966 7 T CA -0.298 61.830 62.100 0.046 0.000 1.060 7 T CB 0.341 69.229 68.868 0.033 0.000 0.927 7 T HN 0.863 nan 8.240 nan 0.000 0.485 8 N N 0.808 119.521 118.700 0.022 0.000 2.477 8 N HA 0.652 5.399 4.740 0.011 0.000 0.284 8 N C -0.746 174.806 175.510 0.070 0.000 1.182 8 N CA -0.836 52.235 53.050 0.036 0.000 0.949 8 N CB 1.158 39.701 38.487 0.093 0.000 1.204 8 N HN 0.550 nan 8.380 nan 0.000 0.526 9 T N -3.021 111.574 114.554 0.067 0.000 2.971 9 T HA 0.537 4.894 4.350 0.011 0.000 0.304 9 T C -3.134 171.513 174.700 -0.087 0.000 1.038 9 T CA -1.772 60.337 62.100 0.015 0.000 1.007 9 T CB 1.969 70.816 68.868 -0.034 0.000 1.055 9 T HN 0.449 nan 8.240 nan 0.000 0.451 10 P HA 0.294 nan 4.420 nan 0.000 0.278 10 P C 0.500 177.608 177.300 -0.319 0.000 1.238 10 P CA -0.127 62.604 63.100 -0.615 0.000 0.794 10 P CB 0.816 32.098 31.700 -0.697 0.000 0.955 11 T N -1.319 113.058 114.554 -0.294 0.000 2.833 11 T HA 0.542 4.899 4.350 0.011 0.000 0.292 11 T C 0.494 175.103 174.700 -0.151 0.000 1.031 11 T CA -0.754 61.248 62.100 -0.164 0.000 0.937 11 T CB -0.168 68.636 68.868 -0.106 0.000 1.256 11 T HN 0.476 nan 8.240 nan 0.000 0.551 12 A N 0.721 123.480 122.820 -0.101 0.000 2.567 12 A HA 0.244 4.570 4.320 0.011 0.000 0.240 12 A C 0.885 178.405 177.584 -0.107 0.000 1.053 12 A CA 0.430 52.410 52.037 -0.094 0.000 0.755 12 A CB -1.590 17.373 19.000 -0.062 0.000 0.978 12 A HN 1.033 nan 8.150 nan 0.000 0.507 13 N N 0.645 119.254 118.700 -0.152 0.000 2.778 13 N HA -0.190 4.556 4.740 0.011 0.000 0.249 13 N C -0.473 174.916 175.510 -0.202 0.000 1.069 13 N CA 0.829 53.719 53.050 -0.266 0.000 0.831 13 N CB -0.915 37.317 38.487 -0.425 0.000 1.142 13 N HN 0.822 nan 8.380 nan 0.000 0.573 14 D N -1.386 118.936 120.400 -0.130 0.000 2.870 14 D HA -0.198 4.449 4.640 0.011 0.000 0.228 14 D C 0.840 177.156 176.300 0.026 0.000 1.147 14 D CA 1.287 55.204 54.000 -0.140 0.000 0.757 14 D CB -1.186 39.679 40.800 0.108 0.000 1.091 14 D HN 0.702 nan 8.370 nan 0.000 0.429 15 E N 0.367 120.598 120.200 0.051 0.000 2.106 15 E HA -0.144 4.212 4.350 0.011 0.000 0.192 15 E C 0.789 177.463 176.600 0.123 0.000 0.984 15 E CA 1.262 57.772 56.400 0.184 0.000 0.806 15 E CB 0.392 30.184 29.700 0.153 0.000 0.750 15 E HN 0.691 nan 8.360 nan 0.000 0.458 16 E N -2.097 118.103 120.200 0.000 0.000 2.445 16 E HA 0.267 4.624 4.350 0.011 0.000 0.279 16 E C -1.527 175.006 176.600 -0.111 0.000 1.018 16 E CA -0.913 55.534 56.400 0.078 0.000 0.816 16 E CB 0.707 30.465 29.700 0.097 0.000 1.356 16 E HN -0.073 nan 8.360 nan 0.000 0.462 17 Y N 0.729 121.070 120.300 0.068 0.000 2.350 17 Y HA 0.439 4.996 4.550 0.011 0.000 0.338 17 Y C -0.039 175.864 175.900 0.005 0.000 0.961 17 Y CA -0.885 57.238 58.100 0.039 0.000 1.100 17 Y CB 1.693 40.188 38.460 0.059 0.000 1.179 17 Y HN 0.540 nan 8.280 nan 0.000 0.454 18 I N -0.312 120.292 120.570 0.056 0.000 2.607 18 I HA 0.922 5.099 4.170 0.011 0.000 0.305 18 I C -0.713 175.342 176.117 -0.103 0.000 0.995 18 I CA -0.506 60.782 61.300 -0.021 0.000 1.148 18 I CB 2.370 40.350 38.000 -0.034 0.000 1.323 18 I HN 0.446 nan 8.210 nan 0.000 0.461 19 T N 4.364 118.790 114.554 -0.214 0.000 2.952 19 T HA 0.464 4.820 4.350 0.011 0.000 0.305 19 T C -2.819 171.779 174.700 -0.171 0.000 1.064 19 T CA -0.944 60.971 62.100 -0.309 0.000 1.008 19 T CB 2.041 70.368 68.868 -0.902 0.000 1.078 19 T HN 0.526 nan 8.240 nan 0.000 0.459 20 P HA 0.458 nan 4.420 nan 0.000 0.275 20 P C -1.130 176.143 177.300 -0.046 0.000 1.228 20 P CA -0.359 62.705 63.100 -0.060 0.000 0.786 20 P CB 0.832 32.503 31.700 -0.047 0.000 0.927 21 V N 2.620 122.501 119.914 -0.054 0.000 2.668 21 V HA 0.268 4.394 4.120 0.011 0.000 0.304 21 V C -0.070 175.961 176.094 -0.105 0.000 1.071 21 V CA -0.397 61.842 62.300 -0.102 0.000 0.894 21 V CB 2.310 34.053 31.823 -0.132 0.000 1.008 21 V HN 0.472 nan 8.190 nan 0.000 0.425 22 T N 6.299 120.787 114.554 -0.110 0.000 2.743 22 T HA 0.647 5.003 4.350 0.011 0.000 0.292 22 T C -0.238 174.402 174.700 -0.100 0.000 0.972 22 T CA -0.016 62.036 62.100 -0.080 0.000 0.967 22 T CB 0.383 69.219 68.868 -0.053 0.000 0.926 22 T HN 0.408 nan 8.240 nan 0.000 0.459 23 I N 2.265 122.782 120.570 -0.089 0.000 2.382 23 I HA 0.441 4.617 4.170 0.011 0.000 0.286 23 I C 1.124 177.246 176.117 0.009 0.000 1.002 23 I CA -0.692 60.540 61.300 -0.114 0.000 1.135 23 I CB 1.431 39.263 38.000 -0.279 0.000 1.288 23 I HN 0.863 nan 8.210 nan 0.000 0.448 24 G N 4.420 113.238 108.800 0.030 0.000 2.341 24 G HA2 -0.152 3.815 3.960 0.011 0.000 0.292 24 G HA3 -0.152 3.815 3.960 0.011 0.000 0.292 24 G C 1.021 175.961 174.900 0.067 0.000 1.021 24 G CA 0.710 45.864 45.100 0.091 0.000 0.905 24 G HN 1.476 nan 8.290 nan 0.000 0.508 25 G N -2.510 106.309 108.800 0.033 0.000 2.234 25 G HA2 -0.130 3.836 3.960 0.011 0.000 0.260 25 G HA3 -0.130 3.836 3.960 0.011 0.000 0.260 25 G C 0.447 175.362 174.900 0.025 0.000 0.987 25 G CA 0.916 46.031 45.100 0.024 0.000 0.625 25 G HN 1.689 nan 8.290 nan 0.000 0.532 26 T N 2.122 116.701 114.554 0.042 0.000 2.767 26 T HA 0.559 4.916 4.350 0.011 0.000 0.284 26 T C 0.158 174.868 174.700 0.016 0.000 0.973 26 T CA 0.263 62.388 62.100 0.041 0.000 0.996 26 T CB 1.619 70.538 68.868 0.086 0.000 0.927 26 T HN 0.196 nan 8.240 nan 0.000 0.456 27 T N 4.952 119.507 114.554 0.002 0.000 2.743 27 T HA 0.489 4.845 4.350 0.011 0.000 0.293 27 T C -0.291 174.400 174.700 -0.015 0.000 0.945 27 T CA -0.535 61.555 62.100 -0.017 0.000 1.030 27 T CB 0.202 69.058 68.868 -0.020 0.000 0.912 27 T HN 0.156 nan 8.240 nan 0.000 0.483 28 L N 3.727 124.932 121.223 -0.030 0.000 2.333 28 L HA 0.487 4.833 4.340 0.011 0.000 0.269 28 L C 0.262 177.106 176.870 -0.043 0.000 1.010 28 L CA -0.732 54.090 54.840 -0.030 0.000 0.818 28 L CB 1.350 43.390 42.059 -0.032 0.000 1.306 28 L HN 0.454 nan 8.230 nan 0.000 0.430 29 N N 2.725 121.398 118.700 -0.045 0.000 2.462 29 N HA 0.490 5.236 4.740 0.011 0.000 0.242 29 N C -1.037 174.446 175.510 -0.045 0.000 1.010 29 N CA -0.161 52.860 53.050 -0.048 0.000 0.939 29 N CB 0.936 39.390 38.487 -0.055 0.000 1.127 29 N HN 0.397 nan 8.380 nan 0.000 0.509 30 L N 1.304 122.516 121.223 -0.018 0.000 2.334 30 L HA 0.438 4.784 4.340 0.011 0.000 0.272 30 L C 0.570 177.489 176.870 0.082 0.000 1.020 30 L CA -1.031 53.810 54.840 0.003 0.000 0.812 30 L CB 1.251 43.313 42.059 0.004 0.000 1.264 30 L HN 0.334 nan 8.230 nan 0.000 0.439 31 N N 1.526 120.266 118.700 0.067 0.000 2.462 31 N HA 0.225 4.971 4.740 0.011 0.000 0.242 31 N C -1.031 174.620 175.510 0.236 0.000 1.010 31 N CA -0.313 52.818 53.050 0.134 0.000 0.939 31 N CB 0.299 38.840 38.487 0.090 0.000 1.127 31 N HN 0.170 nan 8.380 nan 0.000 0.509 32 F N 1.630 121.525 119.950 -0.091 0.000 2.467 32 F HA 0.190 4.724 4.527 0.012 0.000 0.362 32 F C 0.837 176.598 175.800 -0.065 0.000 1.090 32 F CA -0.581 57.297 58.000 -0.204 0.000 1.202 32 F CB 0.530 39.209 39.000 -0.535 0.000 1.113 32 F HN 0.382 nan 8.300 nan 0.000 0.541 33 D N 1.614 122.061 120.400 0.078 0.000 2.473 33 D HA 0.136 4.782 4.640 0.011 0.000 0.253 33 D C 0.739 177.121 176.300 0.137 0.000 1.233 33 D CA -0.358 53.726 54.000 0.140 0.000 0.908 33 D CB 1.032 41.930 40.800 0.164 0.000 1.170 33 D HN 0.530 nan 8.370 nan 0.000 0.558 34 T N -0.049 114.599 114.554 0.156 0.000 3.163 34 T HA 0.099 4.455 4.350 0.011 0.000 0.260 34 T C 1.554 176.527 174.700 0.456 0.000 1.156 34 T CA 0.516 62.745 62.100 0.216 0.000 1.072 34 T CB 0.100 69.002 68.868 0.057 0.000 0.937 34 T HN 0.317 nan 8.240 nan 0.000 0.528 35 G N 0.838 109.892 108.800 0.423 0.000 3.088 35 G HA2 0.395 4.362 3.960 0.011 0.000 0.217 35 G HA3 0.395 4.362 3.960 0.011 0.000 0.217 35 G C 0.353 175.612 174.900 0.599 0.000 1.159 35 G CA 0.144 45.566 45.100 0.536 0.000 0.760 35 G HN 0.785 nan 8.290 nan 0.000 0.550 36 S N -2.252 113.719 115.700 0.452 0.000 2.607 36 S HA 0.672 5.149 4.470 0.011 0.000 0.273 36 S C -0.020 174.738 174.600 0.263 0.000 1.148 36 S CA 0.021 58.459 58.200 0.396 0.000 0.833 36 S CB 1.796 65.301 63.200 0.508 0.000 1.130 36 S HN 0.544 nan 8.310 nan 0.000 0.470 37 A N 0.299 123.238 122.820 0.198 0.000 2.503 37 A HA 0.505 4.831 4.320 0.011 0.000 0.263 37 A C -0.559 177.077 177.584 0.087 0.000 1.258 37 A CA -0.231 51.883 52.037 0.128 0.000 0.936 37 A CB -0.479 18.584 19.000 0.106 0.000 1.070 37 A HN 0.733 nan 8.150 nan 0.000 0.522 38 D N -0.214 120.255 120.400 0.115 0.000 2.168 38 D HA 0.429 5.076 4.640 0.011 0.000 0.246 38 D C -0.690 175.607 176.300 -0.006 0.000 1.050 38 D CA 0.023 54.054 54.000 0.051 0.000 0.857 38 D CB 1.827 42.678 40.800 0.084 0.000 1.169 38 D HN 0.186 nan 8.370 nan 0.000 0.453 39 L N 4.663 125.818 121.223 -0.113 0.000 2.283 39 L HA 0.452 4.799 4.340 0.011 0.000 0.281 39 L C -1.214 175.526 176.870 -0.217 0.000 1.033 39 L CA -0.614 54.111 54.840 -0.192 0.000 0.848 39 L CB 0.136 42.077 42.059 -0.196 0.000 1.226 39 L HN 0.502 nan 8.230 nan 0.000 0.429 40 W N 6.084 127.183 121.300 -0.336 0.000 2.844 40 W HA 0.714 5.381 4.660 0.011 0.000 0.340 40 W C -1.757 174.656 176.519 -0.178 0.000 1.093 40 W CA -0.979 56.105 57.345 -0.435 0.000 1.212 40 W CB 1.147 30.144 29.460 -0.771 0.000 1.422 40 W HN 0.264 nan 8.180 nan 0.000 0.515 41 V N -0.179 119.865 119.914 0.217 0.000 3.007 41 V HA 0.581 4.707 4.120 0.011 0.000 0.311 41 V C -0.880 175.477 176.094 0.438 0.000 1.120 41 V CA -1.274 61.121 62.300 0.159 0.000 0.980 41 V CB 1.863 33.709 31.823 0.039 0.000 1.033 41 V HN 0.492 nan 8.190 nan 0.000 0.429 42 F N 2.779 122.829 119.950 0.167 0.000 2.563 42 F HA 0.588 5.122 4.527 0.011 0.000 0.363 42 F C 1.159 177.068 175.800 0.181 0.000 1.123 42 F CA 1.327 59.431 58.000 0.173 0.000 1.307 42 F CB 1.167 40.161 39.000 -0.010 0.000 1.115 42 F HN 0.996 nan 8.300 nan 0.000 0.592 43 S N -0.454 115.418 115.700 0.288 0.000 2.697 43 S HA 0.372 4.849 4.470 0.011 0.000 0.289 43 S C 0.514 175.189 174.600 0.124 0.000 1.149 43 S CA -0.119 58.208 58.200 0.210 0.000 0.850 43 S CB 1.264 64.585 63.200 0.203 0.000 1.151 43 S HN 0.615 nan 8.310 nan 0.000 0.491 44 T N -1.645 112.934 114.554 0.041 0.000 3.113 44 T HA 0.110 4.467 4.350 0.011 0.000 0.263 44 T C 0.856 175.570 174.700 0.024 0.000 1.143 44 T CA 0.970 63.082 62.100 0.019 0.000 1.090 44 T CB -0.642 68.201 68.868 -0.041 0.000 0.922 44 T HN 0.718 nan 8.240 nan 0.000 0.521 45 E N 0.471 120.693 120.200 0.038 0.000 2.435 45 E HA 0.227 4.583 4.350 0.011 0.000 0.195 45 E C 0.383 177.005 176.600 0.037 0.000 1.029 45 E CA -0.106 56.320 56.400 0.044 0.000 0.865 45 E CB 0.001 29.747 29.700 0.077 0.000 0.833 45 E HN 0.546 nan 8.360 nan 0.000 0.510 46 L N 1.726 122.975 121.223 0.044 0.000 2.466 46 L HA 0.213 4.560 4.340 0.011 0.000 0.257 46 L C -2.103 174.792 176.870 0.041 0.000 1.189 46 L CA -2.201 52.655 54.840 0.028 0.000 0.813 46 L CB 0.050 42.130 42.059 0.035 0.000 1.118 46 L HN -0.244 nan 8.230 nan 0.000 0.471 47 P HA -0.015 nan 4.420 nan 0.000 0.268 47 P C -0.044 177.295 177.300 0.065 0.000 1.205 47 P CA 0.046 63.171 63.100 0.042 0.000 0.771 47 P CB 0.809 32.532 31.700 0.038 0.000 0.858 48 A N 3.067 125.922 122.820 0.058 0.000 1.986 48 A HA -0.229 4.097 4.320 0.011 0.000 0.220 48 A C 2.160 179.796 177.584 0.086 0.000 1.171 48 A CA 2.429 54.507 52.037 0.069 0.000 0.640 48 A CB -1.655 17.376 19.000 0.051 0.000 0.811 48 A HN 0.620 nan 8.150 nan 0.000 0.451 49 S N -0.596 115.151 115.700 0.079 0.000 2.402 49 S HA -0.210 4.267 4.470 0.011 0.000 0.229 49 S C 1.764 176.442 174.600 0.130 0.000 1.021 49 S CA 1.333 59.586 58.200 0.090 0.000 0.974 49 S CB -0.471 62.772 63.200 0.072 0.000 0.800 49 S HN 0.717 nan 8.310 nan 0.000 0.484 50 Q N 0.570 120.456 119.800 0.142 0.000 2.432 50 Q HA 0.100 4.446 4.340 0.011 0.000 0.205 50 Q C 2.080 178.265 176.000 0.307 0.000 0.945 50 Q CA 0.679 56.606 55.803 0.208 0.000 0.924 50 Q CB -0.139 28.690 28.738 0.153 0.000 1.016 50 Q HN 0.732 nan 8.270 nan 0.000 0.503 51 Q N 0.116 120.065 119.800 0.249 0.000 2.389 51 Q HA 0.064 4.410 4.340 0.011 0.000 0.204 51 Q C 0.184 176.349 176.000 0.275 0.000 0.944 51 Q CA 0.038 56.009 55.803 0.281 0.000 0.908 51 Q CB 0.399 29.251 28.738 0.189 0.000 1.002 51 Q HN 0.075 nan 8.270 nan 0.000 0.493 52 S N 0.462 116.295 115.700 0.221 0.000 2.537 52 S HA 0.244 4.720 4.470 0.011 0.000 0.286 52 S C 0.976 175.646 174.600 0.117 0.000 1.299 52 S CA 0.604 58.892 58.200 0.146 0.000 1.067 52 S CB 0.652 63.914 63.200 0.104 0.000 0.864 52 S HN 0.632 nan 8.310 nan 0.000 0.494 53 G N 2.168 110.971 108.800 0.004 0.000 2.147 53 G HA2 -0.205 3.761 3.960 0.011 0.000 0.244 53 G HA3 -0.205 3.761 3.960 0.011 0.000 0.244 53 G C -0.302 174.362 174.900 -0.394 0.000 1.005 53 G CA 0.145 45.152 45.100 -0.156 0.000 0.713 53 G HN 0.823 nan 8.290 nan 0.000 0.515 54 H N -0.866 118.152 119.070 -0.088 0.000 2.928 54 H HA 0.686 5.249 4.556 0.011 0.000 0.371 54 H C -0.395 174.886 175.328 -0.078 0.000 1.186 54 H CA -0.215 55.732 56.048 -0.167 0.000 1.134 54 H CB 1.774 31.341 29.762 -0.325 0.000 1.824 54 H HN 0.150 nan 8.280 nan 0.000 0.554 55 S N 1.448 117.182 115.700 0.057 0.000 2.480 55 S HA 0.426 4.903 4.470 0.011 0.000 0.286 55 S C -0.438 174.227 174.600 0.108 0.000 1.180 55 S CA -0.778 57.456 58.200 0.057 0.000 1.075 55 S CB 0.605 63.818 63.200 0.022 0.000 0.996 55 S HN 0.467 nan 8.310 nan 0.000 0.487 56 V N 2.122 122.113 119.914 0.128 0.000 2.715 56 V HA 0.652 4.779 4.120 0.011 0.000 0.310 56 V C -0.932 175.272 176.094 0.183 0.000 1.054 56 V CA -1.064 61.345 62.300 0.182 0.000 0.928 56 V CB 1.170 33.101 31.823 0.181 0.000 1.007 56 V HN 0.768 nan 8.190 nan 0.000 0.437 57 Y N 3.855 124.189 120.300 0.057 0.000 2.316 57 Y HA 0.574 5.130 4.550 0.011 0.000 0.331 57 Y C 0.071 175.952 175.900 -0.032 0.000 1.083 57 Y CA -0.632 57.469 58.100 0.001 0.000 1.206 57 Y CB 1.208 39.666 38.460 -0.004 0.000 1.195 57 Y HN 0.943 nan 8.280 nan 0.000 0.497 58 N N 8.114 126.525 118.700 -0.482 0.000 2.546 58 N HA 0.362 5.109 4.740 0.011 0.000 0.238 58 N C -2.387 172.544 175.510 -0.966 0.000 0.984 58 N CA -2.622 50.108 53.050 -0.532 0.000 0.935 58 N CB 1.530 39.858 38.487 -0.265 0.000 1.122 58 N HN 0.351 nan 8.380 nan 0.000 0.510 59 P HA -0.119 nan 4.420 nan 0.000 0.218 59 P C 1.175 178.065 177.300 -0.684 0.000 1.149 59 P CA 1.089 63.393 63.100 -1.326 0.000 0.817 59 P CB 0.170 30.742 31.700 -1.880 0.000 0.785 60 S N -0.416 115.025 115.700 -0.432 0.000 2.419 60 S HA -0.109 4.367 4.470 0.011 0.000 0.233 60 S C 2.064 176.583 174.600 -0.134 0.000 1.016 60 S CA 1.125 59.213 58.200 -0.187 0.000 0.974 60 S CB -1.328 61.802 63.200 -0.118 0.000 0.786 60 S HN 0.125 nan 8.310 nan 0.000 0.492 61 A N 1.642 124.356 122.820 -0.176 0.000 1.929 61 A HA 0.091 4.418 4.320 0.011 0.000 0.216 61 A C 2.347 179.900 177.584 -0.052 0.000 1.176 61 A CA 1.852 53.830 52.037 -0.100 0.000 0.628 61 A CB -0.677 18.263 19.000 -0.101 0.000 0.816 61 A HN 0.855 nan 8.150 nan 0.000 0.444 62 T N -5.439 109.083 114.554 -0.054 0.000 3.147 62 T HA 0.363 4.719 4.350 0.011 0.000 0.275 62 T C 0.846 175.596 174.700 0.084 0.000 0.879 62 T CA 0.565 62.683 62.100 0.030 0.000 0.863 62 T CB -0.449 68.461 68.868 0.070 0.000 1.236 62 T HN 0.590 nan 8.240 nan 0.000 0.582 63 G N 1.296 110.141 108.800 0.076 0.000 2.476 63 G HA2 0.567 4.533 3.960 0.011 0.000 0.269 63 G HA3 0.567 4.533 3.960 0.011 0.000 0.269 63 G C -0.972 174.098 174.900 0.283 0.000 1.195 63 G CA -0.765 44.471 45.100 0.226 0.000 0.843 63 G HN 0.378 nan 8.290 nan 0.000 0.545 64 K N 0.951 121.527 120.400 0.295 0.000 2.293 64 K HA 0.190 4.516 4.320 0.011 0.000 0.267 64 K C -0.057 176.656 176.600 0.189 0.000 1.010 64 K CA -0.357 56.052 56.287 0.203 0.000 0.875 64 K CB 2.151 34.709 32.500 0.097 0.000 1.106 64 K HN 0.652 nan 8.250 nan 0.000 0.450 65 E N 3.958 124.226 120.200 0.113 0.000 2.360 65 E HA 0.049 4.405 4.350 0.011 0.000 0.269 65 E C -0.788 175.648 176.600 -0.273 0.000 1.022 65 E CA -0.358 55.847 56.400 -0.325 0.000 0.887 65 E CB 0.596 30.136 29.700 -0.268 0.000 0.990 65 E HN 0.431 nan 8.360 nan 0.000 0.426 66 L N 4.407 125.401 121.223 -0.381 0.000 2.288 66 L HA 0.152 4.499 4.340 0.011 0.000 0.283 66 L C 0.414 177.203 176.870 -0.135 0.000 1.072 66 L CA -0.442 54.196 54.840 -0.336 0.000 0.862 66 L CB 0.925 42.588 42.059 -0.659 0.000 1.245 66 L HN 0.458 nan 8.230 nan 0.000 0.432 67 S N 2.283 117.953 115.700 -0.049 0.000 2.537 67 S HA 0.301 4.777 4.470 0.011 0.000 0.286 67 S C 1.288 175.982 174.600 0.156 0.000 1.299 67 S CA 0.755 58.970 58.200 0.025 0.000 1.067 67 S CB 0.514 63.723 63.200 0.015 0.000 0.864 67 S HN 0.986 nan 8.310 nan 0.000 0.494 68 G N 3.240 112.103 108.800 0.104 0.000 2.199 68 G HA2 -0.248 3.718 3.960 0.011 0.000 0.254 68 G HA3 -0.248 3.718 3.960 0.011 0.000 0.254 68 G C -0.129 174.802 174.900 0.051 0.000 0.982 68 G CA 0.361 45.502 45.100 0.069 0.000 0.632 68 G HN 0.701 nan 8.290 nan 0.000 0.529 69 Y N 1.800 122.076 120.300 -0.040 0.000 2.299 69 Y HA 0.574 5.130 4.550 0.011 0.000 0.326 69 Y C 1.147 177.056 175.900 0.016 0.000 1.164 69 Y CA 0.353 58.446 58.100 -0.011 0.000 1.234 69 Y CB 1.672 40.124 38.460 -0.013 0.000 1.219 69 Y HN 0.425 nan 8.280 nan 0.000 0.497 70 T N 0.183 114.828 114.554 0.153 0.000 2.841 70 T HA 0.692 5.049 4.350 0.011 0.000 0.296 70 T C -1.433 173.402 174.700 0.225 0.000 1.166 70 T CA -0.982 61.190 62.100 0.119 0.000 1.007 70 T CB 1.970 70.821 68.868 -0.028 0.000 1.253 70 T HN 0.784 nan 8.240 nan 0.000 0.511 71 W N -0.297 120.998 121.300 -0.008 0.000 3.167 71 W HA 0.777 5.443 4.660 0.010 0.000 0.324 71 W C -1.834 174.643 176.519 -0.071 0.000 1.230 71 W CA -1.147 56.185 57.345 -0.023 0.000 1.184 71 W CB 1.024 30.488 29.460 0.006 0.000 1.414 71 W HN 1.011 nan 8.180 nan 0.000 0.551 72 S N 2.682 118.412 115.700 0.051 0.000 2.605 72 S HA 0.591 5.068 4.470 0.011 0.000 0.279 72 S C -1.866 172.726 174.600 -0.012 0.000 1.166 72 S CA -0.511 57.587 58.200 -0.169 0.000 0.975 72 S CB 1.003 64.094 63.200 -0.181 0.000 1.111 72 S HN 0.589 nan 8.310 nan 0.000 0.465 73 I N 3.380 123.919 120.570 -0.051 0.000 2.730 73 I HA 0.744 4.920 4.170 0.011 0.000 0.298 73 I C -0.903 175.085 176.117 -0.215 0.000 1.089 73 I CA -0.254 60.978 61.300 -0.112 0.000 1.041 73 I CB 2.188 40.127 38.000 -0.101 0.000 1.235 73 I HN 0.603 nan 8.210 nan 0.000 0.423 74 S N 5.183 120.735 115.700 -0.247 0.000 2.605 74 S HA 0.589 5.066 4.470 0.011 0.000 0.308 74 S C -1.221 173.280 174.600 -0.164 0.000 1.113 74 S CA -0.347 57.773 58.200 -0.133 0.000 1.049 74 S CB 0.633 63.818 63.200 -0.026 0.000 1.001 74 S HN 0.464 nan 8.310 nan 0.000 0.480 75 Y N 2.190 122.613 120.300 0.205 0.000 2.408 75 Y HA 0.455 5.013 4.550 0.012 0.000 0.324 75 Y C 1.880 177.872 175.900 0.154 0.000 1.302 75 Y CA 0.082 58.312 58.100 0.217 0.000 1.384 75 Y CB 0.396 39.021 38.460 0.275 0.000 1.367 75 Y HN 0.730 nan 8.280 nan 0.000 0.525 76 G N 0.128 109.131 108.800 0.339 0.000 2.469 76 G HA2 -0.292 3.675 3.960 0.011 0.000 0.220 76 G HA3 -0.292 3.675 3.960 0.011 0.000 0.220 76 G C 0.976 175.952 174.900 0.126 0.000 1.136 76 G CA 1.283 46.496 45.100 0.189 0.000 0.759 76 G HN 0.791 nan 8.290 nan 0.000 0.562 77 D N -0.360 120.121 120.400 0.134 0.000 2.336 77 D HA 0.205 4.852 4.640 0.011 0.000 0.229 77 D C 1.718 178.059 176.300 0.069 0.000 1.061 77 D CA 0.842 54.882 54.000 0.067 0.000 0.875 77 D CB -0.510 40.307 40.800 0.029 0.000 0.904 77 D HN 0.571 nan 8.370 nan 0.000 0.525 78 G N -0.366 108.503 108.800 0.115 0.000 2.199 78 G HA2 -0.288 3.678 3.960 0.011 0.000 0.254 78 G HA3 -0.288 3.678 3.960 0.011 0.000 0.254 78 G C 0.498 175.474 174.900 0.126 0.000 0.982 78 G CA 0.271 45.429 45.100 0.098 0.000 0.632 78 G HN 0.458 nan 8.290 nan 0.000 0.529 79 S N 0.172 115.971 115.700 0.165 0.000 2.580 79 S HA 0.627 5.103 4.470 0.011 0.000 0.266 79 S C 0.568 175.407 174.600 0.398 0.000 1.354 79 S CA 0.687 59.007 58.200 0.200 0.000 1.008 79 S CB 1.380 64.572 63.200 -0.013 0.000 0.898 79 S HN 1.858 nan 8.310 nan 0.000 0.555 80 S N -0.787 115.176 115.700 0.438 0.000 2.588 80 S HA 0.867 5.343 4.470 0.011 0.000 0.269 80 S C -1.134 173.544 174.600 0.130 0.000 1.157 80 S CA -0.629 57.733 58.200 0.271 0.000 0.824 80 S CB 1.538 64.779 63.200 0.068 0.000 1.126 80 S HN 1.274 nan 8.310 nan 0.000 0.464 81 A N 0.603 123.316 122.820 -0.179 0.000 2.604 81 A HA 0.962 5.289 4.320 0.011 0.000 0.295 81 A C -0.553 176.555 177.584 -0.794 0.000 1.067 81 A CA -0.217 51.489 52.037 -0.553 0.000 0.683 81 A CB 1.161 19.500 19.000 -1.103 0.000 1.281 81 A HN 2.328 nan 8.150 nan 0.000 0.407 82 S N -0.457 114.552 115.700 -1.151 0.000 2.588 82 S HA 0.975 5.451 4.470 0.011 0.000 0.269 82 S C -0.154 173.516 174.600 -1.551 0.000 1.157 82 S CA 0.078 57.329 58.200 -1.582 0.000 0.824 82 S CB 1.195 63.922 63.200 -0.788 0.000 1.126 82 S HN 2.699 nan 8.310 nan 0.000 0.464 83 G N 0.969 108.750 108.800 -1.700 0.000 2.356 83 G HA2 0.449 4.415 3.960 0.011 0.000 0.281 83 G HA3 0.449 4.415 3.960 0.011 0.000 0.281 83 G C -1.665 173.064 174.900 -0.285 0.000 1.246 83 G CA -0.326 44.379 45.100 -0.658 0.000 0.889 83 G HN 1.179 nan 8.290 nan 0.000 0.486 84 N N -2.204 116.660 118.700 0.274 0.000 2.741 84 N HA 0.752 5.499 4.740 0.011 0.000 0.310 84 N C -1.141 174.648 175.510 0.466 0.000 1.295 84 N CA -0.880 52.358 53.050 0.313 0.000 0.893 84 N CB 2.537 41.111 38.487 0.145 0.000 1.247 84 N HN 0.475 nan 8.380 nan 0.000 0.596 85 V N 0.095 120.079 119.914 0.116 0.000 2.709 85 V HA 0.566 4.692 4.120 0.011 0.000 0.308 85 V C -1.434 174.457 176.094 -0.339 0.000 1.062 85 V CA -0.650 61.685 62.300 0.059 0.000 0.901 85 V CB 1.092 32.969 31.823 0.090 0.000 1.003 85 V HN 0.586 nan 8.190 nan 0.000 0.425 86 F N 0.739 120.746 119.950 0.095 0.000 2.613 86 F HA 0.738 5.272 4.527 0.011 0.000 0.314 86 F C 0.414 176.235 175.800 0.034 0.000 1.075 86 F CA -0.690 57.360 58.000 0.084 0.000 0.945 86 F CB 2.416 41.531 39.000 0.192 0.000 1.310 86 F HN 0.547 nan 8.300 nan 0.000 0.467 87 T N -1.467 113.202 114.554 0.192 0.000 2.895 87 T HA 0.747 5.104 4.350 0.011 0.000 0.283 87 T C -1.226 173.559 174.700 0.142 0.000 1.014 87 T CA -0.442 61.720 62.100 0.102 0.000 1.037 87 T CB 2.272 71.160 68.868 0.033 0.000 1.006 87 T HN 0.577 nan 8.240 nan 0.000 0.468 88 D N -0.082 120.367 120.400 0.082 0.000 2.713 88 D HA 0.340 4.986 4.640 0.011 0.000 0.306 88 D C -1.076 175.239 176.300 0.024 0.000 1.299 88 D CA -0.530 53.520 54.000 0.082 0.000 0.823 88 D CB 2.101 42.961 40.800 0.100 0.000 1.353 88 D HN 0.546 nan 8.370 nan 0.000 0.447 89 S N -0.011 115.697 115.700 0.012 0.000 2.513 89 S HA 0.557 5.033 4.470 0.011 0.000 0.276 89 S C -0.345 174.200 174.600 -0.091 0.000 1.254 89 S CA -0.498 57.664 58.200 -0.064 0.000 1.053 89 S CB 0.983 64.146 63.200 -0.061 0.000 0.958 89 S HN 0.245 nan 8.310 nan 0.000 0.491 90 V N 3.939 123.792 119.914 -0.101 0.000 2.482 90 V HA 0.395 4.522 4.120 0.011 0.000 0.295 90 V C -0.180 175.875 176.094 -0.065 0.000 1.026 90 V CA -0.644 61.597 62.300 -0.098 0.000 0.856 90 V CB 1.943 33.723 31.823 -0.072 0.000 1.001 90 V HN 0.872 nan 8.190 nan 0.000 0.424 91 T N 4.518 118.996 114.554 -0.125 0.000 2.794 91 T HA 0.688 5.044 4.350 0.011 0.000 0.280 91 T C -0.497 174.083 174.700 -0.200 0.000 0.987 91 T CA -0.446 61.592 62.100 -0.104 0.000 0.993 91 T CB 1.683 70.506 68.868 -0.074 0.000 0.939 91 T HN 0.347 nan 8.240 nan 0.000 0.449 92 V N 2.252 122.030 119.914 -0.227 0.000 2.524 92 V HA 0.622 4.749 4.120 0.011 0.000 0.297 92 V C 0.866 176.900 176.094 -0.100 0.000 1.035 92 V CA -0.569 61.556 62.300 -0.291 0.000 0.867 92 V CB 1.337 32.699 31.823 -0.768 0.000 1.004 92 V HN 1.182 nan 8.190 nan 0.000 0.426 93 G N 3.457 112.258 108.800 0.001 0.000 2.305 93 G HA2 0.051 4.018 3.960 0.011 0.000 0.287 93 G HA3 0.051 4.018 3.960 0.011 0.000 0.287 93 G C 1.249 176.202 174.900 0.088 0.000 1.036 93 G CA 1.025 46.180 45.100 0.092 0.000 0.887 93 G HN 2.398 nan 8.290 nan 0.000 0.505 94 G N -3.243 105.584 108.800 0.045 0.000 2.199 94 G HA2 -0.080 3.887 3.960 0.011 0.000 0.254 94 G HA3 -0.080 3.887 3.960 0.011 0.000 0.254 94 G C 0.434 175.367 174.900 0.054 0.000 0.982 94 G CA 0.519 45.647 45.100 0.046 0.000 0.632 94 G HN 1.661 nan 8.290 nan 0.000 0.529 95 V N 2.170 122.127 119.914 0.072 0.000 2.364 95 V HA 0.564 4.690 4.120 0.011 0.000 0.272 95 V C 0.494 176.650 176.094 0.104 0.000 1.036 95 V CA 0.168 62.523 62.300 0.092 0.000 0.880 95 V CB 1.428 33.328 31.823 0.128 0.000 0.991 95 V HN 0.273 nan 8.190 nan 0.000 0.460 96 T N 4.863 119.429 114.554 0.021 0.000 2.767 96 T HA 0.619 4.975 4.350 0.011 0.000 0.284 96 T C 0.171 174.788 174.700 -0.138 0.000 0.973 96 T CA -0.236 61.821 62.100 -0.072 0.000 0.996 96 T CB 1.404 70.139 68.868 -0.221 0.000 0.927 96 T HN 0.833 nan 8.240 nan 0.000 0.456 97 A N 4.082 126.852 122.820 -0.084 0.000 2.249 97 A HA 0.504 4.830 4.320 0.011 0.000 0.314 97 A C -0.092 177.392 177.584 -0.167 0.000 1.290 97 A CA -0.696 51.257 52.037 -0.139 0.000 0.893 97 A CB 0.182 19.099 19.000 -0.139 0.000 1.165 97 A HN 0.890 nan 8.150 nan 0.000 0.530 98 H N 1.152 120.205 119.070 -0.028 0.000 2.487 98 H HA 0.392 4.955 4.556 0.011 0.000 0.333 98 H C 1.308 176.623 175.328 -0.021 0.000 1.114 98 H CA 0.911 56.951 56.048 -0.014 0.000 1.310 98 H CB 1.511 31.265 29.762 -0.014 0.000 1.462 98 H HN 1.228 nan 8.280 nan 0.000 0.516 99 G N 2.895 111.755 108.800 0.100 0.000 2.153 99 G HA2 -0.297 3.669 3.960 0.011 0.000 0.252 99 G HA3 -0.297 3.669 3.960 0.011 0.000 0.252 99 G C 0.398 175.305 174.900 0.012 0.000 0.994 99 G CA 0.512 45.641 45.100 0.048 0.000 0.698 99 G HN 0.640 nan 8.290 nan 0.000 0.521 100 Q N 0.566 120.367 119.800 0.003 0.000 2.337 100 Q HA 0.636 4.982 4.340 0.011 0.000 0.270 100 Q C 0.579 176.568 176.000 -0.018 0.000 1.002 100 Q CA 0.557 56.352 55.803 -0.014 0.000 0.888 100 Q CB 0.810 29.548 28.738 0.001 0.000 1.222 100 Q HN 1.252 nan 8.270 nan 0.000 0.400 101 A N 4.258 127.062 122.820 -0.028 0.000 2.451 101 A HA 0.450 4.777 4.320 0.011 0.000 0.266 101 A C -0.764 176.787 177.584 -0.055 0.000 1.119 101 A CA -0.498 51.521 52.037 -0.031 0.000 0.786 101 A CB 0.248 19.225 19.000 -0.038 0.000 1.061 101 A HN 0.568 nan 8.150 nan 0.000 0.503 102 V N 4.468 124.366 119.914 -0.027 0.000 2.384 102 V HA 0.217 4.344 4.120 0.011 0.000 0.287 102 V C 0.018 176.106 176.094 -0.011 0.000 1.020 102 V CA -0.410 61.836 62.300 -0.090 0.000 0.850 102 V CB 1.315 33.015 31.823 -0.204 0.000 0.987 102 V HN 0.959 nan 8.190 nan 0.000 0.436 103 Q N 3.561 123.249 119.800 -0.186 0.000 2.377 103 Q HA 0.590 4.936 4.340 0.011 0.000 0.249 103 Q C 0.125 176.151 176.000 0.043 0.000 1.005 103 Q CA -0.258 55.312 55.803 -0.389 0.000 0.912 103 Q CB 1.445 29.342 28.738 -1.401 0.000 1.223 103 Q HN 0.873 nan 8.270 nan 0.000 0.459 104 A N 2.299 125.415 122.820 0.494 0.000 2.354 104 A HA 0.562 4.889 4.320 0.011 0.000 0.281 104 A C 0.146 178.136 177.584 0.676 0.000 1.174 104 A CA -0.438 51.941 52.037 0.569 0.000 0.828 104 A CB 0.381 19.713 19.000 0.553 0.000 1.099 104 A HN 0.772 nan 8.150 nan 0.000 0.516 105 A N 2.417 125.570 122.820 0.556 0.000 2.450 105 A HA 0.397 4.723 4.320 0.011 0.000 0.255 105 A C 0.722 178.353 177.584 0.078 0.000 1.096 105 A CA -0.012 52.211 52.037 0.310 0.000 0.778 105 A CB 0.170 19.218 19.000 0.080 0.000 1.031 105 A HN 0.941 nan 8.150 nan 0.000 0.494 106 Q N 0.185 119.935 119.800 -0.085 0.000 2.353 106 Q HA 0.111 4.458 4.340 0.011 0.000 0.240 106 Q C -0.276 175.634 176.000 -0.149 0.000 0.868 106 Q CA 0.580 56.328 55.803 -0.092 0.000 0.944 106 Q CB 0.576 29.256 28.738 -0.098 0.000 1.104 106 Q HN 0.883 nan 8.270 nan 0.000 0.531 107 Q N 0.709 120.360 119.800 -0.248 0.000 2.340 107 Q HA 0.573 4.920 4.340 0.011 0.000 0.276 107 Q C -1.263 174.562 176.000 -0.292 0.000 1.048 107 Q CA -0.513 55.157 55.803 -0.222 0.000 0.832 107 Q CB 3.005 31.619 28.738 -0.205 0.000 1.373 107 Q HN 0.146 nan 8.270 nan 0.000 0.409 108 I N -1.819 118.638 120.570 -0.188 0.000 2.752 108 I HA 0.599 4.776 4.170 0.011 0.000 0.295 108 I C -0.026 176.128 176.117 0.061 0.000 1.219 108 I CA -0.929 60.294 61.300 -0.128 0.000 1.030 108 I CB 2.149 40.040 38.000 -0.181 0.000 1.259 108 I HN 0.638 nan 8.210 nan 0.000 0.423 109 S N 3.680 119.499 115.700 0.199 0.000 2.634 109 S HA 0.537 5.013 4.470 0.011 0.000 0.261 109 S C 1.396 176.098 174.600 0.169 0.000 1.271 109 S CA -0.010 58.285 58.200 0.159 0.000 0.985 109 S CB 1.504 64.796 63.200 0.153 0.000 0.968 109 S HN 1.057 nan 8.310 nan 0.000 0.568 110 A N 0.652 123.528 122.820 0.094 0.000 1.948 110 A HA -0.180 4.146 4.320 0.011 0.000 0.220 110 A C 2.249 179.874 177.584 0.068 0.000 1.177 110 A CA 2.120 54.206 52.037 0.081 0.000 0.636 110 A CB -1.368 17.660 19.000 0.046 0.000 0.815 110 A HN 0.860 nan 8.150 nan 0.000 0.449 111 Q N -0.958 118.825 119.800 -0.029 0.000 2.096 111 Q HA -0.160 4.186 4.340 0.011 0.000 0.204 111 Q C 1.678 177.623 176.000 -0.092 0.000 0.982 111 Q CA 2.035 57.749 55.803 -0.149 0.000 0.850 111 Q CB -0.539 27.983 28.738 -0.361 0.000 0.901 111 Q HN 0.740 nan 8.270 nan 0.000 0.422 112 F N 0.462 120.551 119.950 0.231 0.000 2.259 112 F HA -0.070 4.464 4.527 0.011 0.000 0.298 112 F C 2.148 178.194 175.800 0.410 0.000 1.088 112 F CA 0.910 59.128 58.000 0.363 0.000 1.358 112 F CB -0.409 38.841 39.000 0.416 0.000 1.040 112 F HN 0.090 nan 8.300 nan 0.000 0.505 113 Q N -0.052 120.013 119.800 0.441 0.000 2.170 113 Q HA -0.211 4.136 4.340 0.011 0.000 0.203 113 Q C 1.950 178.139 176.000 0.314 0.000 0.976 113 Q CA 1.380 57.407 55.803 0.373 0.000 0.858 113 Q CB -0.330 28.548 28.738 0.233 0.000 0.907 113 Q HN 0.565 nan 8.270 nan 0.000 0.433 114 Q N 0.253 120.190 119.800 0.229 0.000 2.269 114 Q HA -0.043 4.304 4.340 0.011 0.000 0.201 114 Q C 0.171 176.266 176.000 0.159 0.000 0.946 114 Q CA 0.271 56.169 55.803 0.157 0.000 0.877 114 Q CB 0.317 29.109 28.738 0.090 0.000 0.963 114 Q HN 0.135 nan 8.270 nan 0.000 0.472 115 D N 0.874 121.405 120.400 0.218 0.000 2.393 115 D HA -0.002 4.644 4.640 0.011 0.000 0.232 115 D C 0.484 176.903 176.300 0.198 0.000 1.192 115 D CA 0.069 54.181 54.000 0.186 0.000 0.882 115 D CB 1.035 41.956 40.800 0.201 0.000 1.038 115 D HN 0.131 nan 8.370 nan 0.000 0.499 116 T N 0.374 114.942 114.554 0.023 0.000 3.129 116 T HA 0.035 4.392 4.350 0.011 0.000 0.251 116 T C 1.134 175.694 174.700 -0.233 0.000 1.117 116 T CA -0.184 61.769 62.100 -0.246 0.000 1.034 116 T CB 0.022 68.714 68.868 -0.294 0.000 0.968 116 T HN 0.139 nan 8.240 nan 0.000 0.526 117 N N 2.634 121.290 118.700 -0.072 0.000 2.409 117 N HA 0.034 4.780 4.740 0.011 0.000 0.179 117 N C 0.357 175.839 175.510 -0.047 0.000 1.032 117 N CA 0.580 53.592 53.050 -0.063 0.000 0.898 117 N CB -0.102 38.369 38.487 -0.026 0.000 0.971 117 N HN 0.825 nan 8.380 nan 0.000 0.441 118 N N -0.987 117.714 118.700 0.002 0.000 2.405 118 N HA 0.236 4.983 4.740 0.011 0.000 0.285 118 N C -1.045 174.451 175.510 -0.023 0.000 1.262 118 N CA -0.631 52.419 53.050 -0.000 0.000 0.773 118 N CB 1.192 39.702 38.487 0.037 0.000 1.490 118 N HN -0.312 nan 8.380 nan 0.000 0.486 119 D N -0.834 119.520 120.400 -0.076 0.000 2.462 119 D HA 0.357 5.003 4.640 0.011 0.000 0.221 119 D C 0.247 176.537 176.300 -0.017 0.000 1.173 119 D CA 0.255 54.171 54.000 -0.140 0.000 0.831 119 D CB 0.342 41.113 40.800 -0.049 0.000 1.001 119 D HN 0.830 nan 8.370 nan 0.000 0.499 120 G N 0.080 108.748 108.800 -0.221 0.000 2.346 120 G HA2 0.189 4.156 3.960 0.011 0.000 0.294 120 G HA3 0.189 4.156 3.960 0.011 0.000 0.294 120 G C -2.106 172.346 174.900 -0.746 0.000 1.294 120 G CA -1.005 43.561 45.100 -0.889 0.000 0.962 120 G HN 0.022 nan 8.290 nan 0.000 0.508 121 L N -0.314 120.281 121.223 -1.048 0.000 2.381 121 L HA 0.811 5.158 4.340 0.011 0.000 0.268 121 L C -0.245 176.385 176.870 -0.400 0.000 0.997 121 L CA -0.678 53.856 54.840 -0.510 0.000 0.818 121 L CB 1.919 43.779 42.059 -0.331 0.000 1.310 121 L HN 0.737 nan 8.230 nan 0.000 0.416 122 L N 1.962 123.008 121.223 -0.295 0.000 2.294 122 L HA 0.759 5.106 4.340 0.011 0.000 0.283 122 L C 0.279 176.953 176.870 -0.326 0.000 1.015 122 L CA -0.285 54.302 54.840 -0.422 0.000 0.831 122 L CB 1.096 42.674 42.059 -0.801 0.000 1.217 122 L HN 0.702 nan 8.230 nan 0.000 0.420 123 G N 4.582 113.283 108.800 -0.165 0.000 2.432 123 G HA2 0.425 4.391 3.960 0.011 0.000 0.257 123 G HA3 0.425 4.391 3.960 0.011 0.000 0.257 123 G C 0.058 174.909 174.900 -0.080 0.000 1.238 123 G CA -0.402 44.677 45.100 -0.035 0.000 0.838 123 G HN 0.735 nan 8.290 nan 0.000 0.547 124 L N 1.470 122.677 121.223 -0.027 0.000 3.298 124 L HA 0.314 4.661 4.340 0.011 0.000 0.296 124 L C 1.496 178.517 176.870 0.251 0.000 1.237 124 L CA -0.311 54.504 54.840 -0.042 0.000 1.038 124 L CB 0.216 42.022 42.059 -0.421 0.000 1.423 124 L HN 0.622 nan 8.230 nan 0.000 0.605 125 A N -0.106 122.882 122.820 0.280 0.000 2.251 125 A HA 0.493 4.819 4.320 0.011 0.000 0.278 125 A C -0.299 177.326 177.584 0.069 0.000 1.206 125 A CA -0.185 52.042 52.037 0.318 0.000 0.822 125 A CB 0.051 19.264 19.000 0.354 0.000 1.187 125 A HN 0.068 nan 8.150 nan 0.000 0.504 126 F N -0.074 119.888 119.950 0.021 0.000 2.506 126 F HA 0.156 4.690 4.527 0.011 0.000 0.351 126 F C 1.843 177.650 175.800 0.012 0.000 1.136 126 F CA 0.809 58.798 58.000 -0.020 0.000 1.298 126 F CB 0.625 39.526 39.000 -0.165 0.000 1.145 126 F HN 0.471 nan 8.300 nan 0.000 0.593 127 S N 0.326 116.137 115.700 0.186 0.000 2.469 127 S HA -0.189 4.287 4.470 0.011 0.000 0.238 127 S C 2.197 176.845 174.600 0.079 0.000 0.998 127 S CA 1.148 59.414 58.200 0.111 0.000 0.957 127 S CB -0.481 62.770 63.200 0.086 0.000 0.764 127 S HN 0.780 nan 8.310 nan 0.000 0.514 128 S N 2.425 118.172 115.700 0.079 0.000 2.419 128 S HA -0.104 4.373 4.470 0.011 0.000 0.235 128 S C 1.567 176.165 174.600 -0.004 0.000 1.019 128 S CA 1.138 59.349 58.200 0.019 0.000 0.982 128 S CB -0.863 62.325 63.200 -0.021 0.000 0.789 128 S HN 0.805 nan 8.310 nan 0.000 0.490 129 I N -0.890 119.678 120.570 -0.004 0.000 3.928 129 I HA 0.283 4.459 4.170 0.011 0.000 0.335 129 I C 0.407 176.539 176.117 0.024 0.000 1.325 129 I CA -0.657 60.629 61.300 -0.023 0.000 1.107 129 I CB -0.414 37.523 38.000 -0.105 0.000 1.014 129 I HN 0.103 nan 8.210 nan 0.000 0.400 130 N N 2.956 121.682 118.700 0.044 0.000 2.458 130 N HA -0.082 4.665 4.740 0.011 0.000 0.258 130 N C 1.143 176.691 175.510 0.063 0.000 1.219 130 N CA 1.124 54.209 53.050 0.058 0.000 0.902 130 N CB 1.153 39.673 38.487 0.054 0.000 1.076 130 N HN 0.398 nan 8.380 nan 0.000 0.455 131 T N -0.150 114.456 114.554 0.087 0.000 3.129 131 T HA 0.055 4.411 4.350 0.011 0.000 0.251 131 T C 0.862 175.644 174.700 0.136 0.000 1.117 131 T CA -0.211 61.952 62.100 0.104 0.000 1.034 131 T CB -0.169 68.778 68.868 0.133 0.000 0.968 131 T HN 0.182 nan 8.240 nan 0.000 0.526 132 V N 2.994 122.997 119.914 0.148 0.000 2.599 132 V HA 0.153 4.280 4.120 0.011 0.000 0.300 132 V C 0.157 176.322 176.094 0.119 0.000 1.034 132 V CA 0.092 62.505 62.300 0.188 0.000 1.115 132 V CB 0.464 32.409 31.823 0.204 0.000 0.934 132 V HN 0.531 nan 8.190 nan 0.000 0.485 133 Q N 7.111 126.954 119.800 0.071 0.000 2.345 133 Q HA 0.384 4.731 4.340 0.011 0.000 0.268 133 Q C -1.893 173.913 176.000 -0.323 0.000 1.054 133 Q CA -2.007 53.751 55.803 -0.076 0.000 0.835 133 Q CB 2.105 30.802 28.738 -0.068 0.000 1.339 133 Q HN 0.413 nan 8.270 nan 0.000 0.447 134 P HA -0.005 nan 4.420 nan 0.000 0.245 134 P C -0.461 176.741 177.300 -0.165 0.000 1.206 134 P CA 0.625 63.539 63.100 -0.310 0.000 0.781 134 P CB 0.911 32.412 31.700 -0.332 0.000 0.994 135 Q N 0.229 119.972 119.800 -0.094 0.000 2.292 135 Q HA 0.332 4.679 4.340 0.011 0.000 0.270 135 Q C -0.133 175.961 176.000 0.157 0.000 1.024 135 Q CA -0.631 55.219 55.803 0.079 0.000 0.768 135 Q CB 2.210 31.046 28.738 0.163 0.000 1.250 135 Q HN 0.000 nan 8.270 nan 0.000 0.447 136 S N 2.298 118.053 115.700 0.093 0.000 2.579 136 S HA 0.230 4.706 4.470 0.011 0.000 0.275 136 S C 0.030 174.682 174.600 0.087 0.000 1.345 136 S CA -0.592 57.661 58.200 0.090 0.000 1.031 136 S CB 1.027 64.261 63.200 0.056 0.000 0.892 136 S HN 0.442 nan 8.310 nan 0.000 0.529 137 Q N 0.970 120.813 119.800 0.071 0.000 2.240 137 Q HA 0.490 4.836 4.340 0.011 0.000 0.260 137 Q C 0.025 176.041 176.000 0.027 0.000 1.018 137 Q CA -0.643 55.185 55.803 0.041 0.000 0.898 137 Q CB 1.436 30.188 28.738 0.023 0.000 1.301 137 Q HN 0.937 nan 8.270 nan 0.000 0.469 138 T N -2.069 112.490 114.554 0.009 0.000 2.909 138 T HA 0.419 4.775 4.350 0.011 0.000 0.286 138 T C 0.516 175.219 174.700 0.004 0.000 1.002 138 T CA -0.694 61.411 62.100 0.007 0.000 1.074 138 T CB 0.764 69.623 68.868 -0.016 0.000 0.984 138 T HN 0.615 nan 8.240 nan 0.000 0.495 139 T N 0.529 115.101 114.554 0.029 0.000 2.802 139 T HA 0.190 4.546 4.350 0.011 0.000 0.305 139 T C 0.888 175.610 174.700 0.038 0.000 1.053 139 T CA -0.702 61.425 62.100 0.045 0.000 1.058 139 T CB 0.140 69.066 68.868 0.097 0.000 0.988 139 T HN 0.554 nan 8.240 nan 0.000 0.539 140 F N 1.207 121.090 119.950 -0.112 0.000 2.120 140 F HA -0.088 4.446 4.527 0.011 0.000 0.300 140 F C 1.743 177.508 175.800 -0.059 0.000 1.095 140 F CA 1.511 59.423 58.000 -0.147 0.000 1.249 140 F CB -0.607 38.227 39.000 -0.276 0.000 0.995 140 F HN 0.665 nan 8.300 nan 0.000 0.480 141 F N 1.429 121.308 119.950 -0.118 0.000 2.102 141 F HA -0.163 4.371 4.527 0.012 0.000 0.298 141 F C 2.215 177.961 175.800 -0.090 0.000 1.105 141 F CA 2.110 60.056 58.000 -0.091 0.000 1.239 141 F CB -0.893 38.176 39.000 0.115 0.000 0.991 141 F HN -0.075 nan 8.300 nan 0.000 0.474 142 D N -0.467 119.833 120.400 -0.166 0.000 2.178 142 D HA -0.126 4.521 4.640 0.011 0.000 0.201 142 D C 2.264 178.410 176.300 -0.257 0.000 0.980 142 D CA 1.675 55.526 54.000 -0.248 0.000 0.842 142 D CB -0.438 40.331 40.800 -0.052 0.000 0.948 142 D HN 0.308 nan 8.370 nan 0.000 0.472 143 T N 0.241 114.645 114.554 -0.251 0.000 2.777 143 T HA -0.096 4.260 4.350 0.011 0.000 0.266 143 T C 2.084 176.607 174.700 -0.294 0.000 1.040 143 T CA 1.462 63.418 62.100 -0.239 0.000 1.141 143 T CB -0.033 68.701 68.868 -0.224 0.000 0.868 143 T HN 0.183 nan 8.240 nan 0.000 0.444 144 V N -0.266 119.380 119.914 -0.447 0.000 3.506 144 V HA 0.305 4.432 4.120 0.011 0.000 0.263 144 V C 2.128 178.049 176.094 -0.288 0.000 1.203 144 V CA 0.660 62.728 62.300 -0.387 0.000 1.133 144 V CB -0.546 30.933 31.823 -0.574 0.000 0.802 144 V HN 0.276 nan 8.190 nan 0.000 0.459 145 K N 2.437 122.597 120.400 -0.400 0.000 2.077 145 K HA -0.289 4.037 4.320 0.011 0.000 0.213 145 K C 2.298 178.796 176.600 -0.169 0.000 1.051 145 K CA 2.597 58.642 56.287 -0.403 0.000 0.929 145 K CB -0.419 31.720 32.500 -0.603 0.000 0.715 145 K HN 0.766 nan 8.250 nan 0.000 0.451 146 S N -0.399 115.219 115.700 -0.137 0.000 2.453 146 S HA -0.097 4.380 4.470 0.011 0.000 0.231 146 S C 1.858 176.436 174.600 -0.037 0.000 1.005 146 S CA 1.249 59.409 58.200 -0.067 0.000 0.949 146 S CB -0.182 62.982 63.200 -0.059 0.000 0.774 146 S HN 0.464 nan 8.310 nan 0.000 0.510 147 S N 0.876 116.548 115.700 -0.046 0.000 2.501 147 S HA 0.320 4.796 4.470 0.011 0.000 0.220 147 S C 0.665 175.278 174.600 0.022 0.000 0.997 147 S CA -0.544 57.648 58.200 -0.014 0.000 0.919 147 S CB -0.669 62.517 63.200 -0.023 0.000 0.778 147 S HN 0.496 nan 8.310 nan 0.000 0.523 148 L N 1.149 122.396 121.223 0.039 0.000 2.464 148 L HA 0.391 4.737 4.340 0.011 0.000 0.264 148 L C 1.904 178.841 176.870 0.112 0.000 1.199 148 L CA -0.162 54.745 54.840 0.111 0.000 0.818 148 L CB 0.228 42.400 42.059 0.187 0.000 1.102 148 L HN 0.248 nan 8.230 nan 0.000 0.473 149 A N 1.953 124.857 122.820 0.140 0.000 1.902 149 A HA -0.091 4.235 4.320 0.011 0.000 0.217 149 A C 0.826 178.489 177.584 0.133 0.000 1.181 149 A CA 1.313 53.424 52.037 0.123 0.000 0.623 149 A CB -0.119 18.961 19.000 0.134 0.000 0.818 149 A HN 0.803 nan 8.150 nan 0.000 0.443 150 Q N -1.231 118.675 119.800 0.178 0.000 2.359 150 Q HA 0.331 4.678 4.340 0.011 0.000 0.274 150 Q C -2.836 173.295 176.000 0.218 0.000 1.074 150 Q CA -2.238 53.666 55.803 0.168 0.000 0.810 150 Q CB 2.711 31.549 28.738 0.167 0.000 1.342 150 Q HN 0.103 nan 8.270 nan 0.000 0.427 151 P HA 0.094 nan 4.420 nan 0.000 0.230 151 P C -1.267 176.328 177.300 0.492 0.000 1.791 151 P CA 0.047 63.310 63.100 0.271 0.000 1.020 151 P CB -0.335 31.460 31.700 0.158 0.000 1.977 152 L N -0.293 121.243 121.223 0.522 0.000 2.600 152 L HA 0.846 5.193 4.340 0.011 0.000 0.257 152 L C -0.982 176.017 176.870 0.215 0.000 1.048 152 L CA -1.586 53.436 54.840 0.304 0.000 0.869 152 L CB 1.094 43.206 42.059 0.087 0.000 1.482 152 L HN -0.010 nan 8.230 nan 0.000 0.408 153 F N -1.314 118.486 119.950 -0.250 0.000 2.626 153 F HA 1.060 5.594 4.527 0.010 0.000 0.311 153 F C -0.591 174.965 175.800 -0.406 0.000 1.088 153 F CA -0.719 57.006 58.000 -0.460 0.000 0.949 153 F CB 1.439 39.896 39.000 -0.905 0.000 1.322 153 F HN 0.901 nan 8.300 nan 0.000 0.461 154 A N 1.192 123.831 122.820 -0.302 0.000 2.515 154 A HA 0.901 5.228 4.320 0.011 0.000 0.296 154 A C -1.382 175.949 177.584 -0.423 0.000 1.094 154 A CA -0.369 51.376 52.037 -0.488 0.000 0.718 154 A CB 1.804 20.417 19.000 -0.644 0.000 1.307 154 A HN 2.135 nan 8.150 nan 0.000 0.408 155 V N -1.965 117.602 119.914 -0.577 0.000 2.888 155 V HA 0.943 5.070 4.120 0.011 0.000 0.309 155 V C -0.519 175.307 176.094 -0.447 0.000 1.114 155 V CA -0.116 61.863 62.300 -0.534 0.000 0.940 155 V CB 1.483 33.002 31.823 -0.507 0.000 1.021 155 V HN 2.230 nan 8.190 nan 0.000 0.426 156 A N 6.053 128.687 122.820 -0.310 0.000 2.466 156 A HA 0.802 5.128 4.320 0.011 0.000 0.291 156 A C -0.816 176.640 177.584 -0.214 0.000 1.234 156 A CA -0.524 51.442 52.037 -0.118 0.000 0.752 156 A CB 0.639 19.693 19.000 0.091 0.000 1.153 156 A HN 1.030 nan 8.150 nan 0.000 0.458 157 L N 2.484 123.553 121.223 -0.256 0.000 2.289 157 L HA 0.466 4.812 4.340 0.011 0.000 0.285 157 L C 0.184 177.002 176.870 -0.086 0.000 1.049 157 L CA -0.301 54.331 54.840 -0.347 0.000 0.804 157 L CB 1.547 43.218 42.059 -0.646 0.000 1.195 157 L HN 0.658 nan 8.230 nan 0.000 0.428 158 K N 0.556 121.009 120.400 0.088 0.000 2.295 158 K HA 0.371 4.698 4.320 0.011 0.000 0.239 158 K C -0.918 175.853 176.600 0.286 0.000 0.991 158 K CA -1.091 55.294 56.287 0.162 0.000 0.845 158 K CB 1.799 34.362 32.500 0.105 0.000 1.197 158 K HN 0.377 nan 8.250 nan 0.000 0.441 159 H N 1.975 121.117 119.070 0.119 0.000 2.864 159 H HA 0.036 4.595 4.556 0.004 0.000 0.281 159 H C -0.546 174.813 175.328 0.051 0.000 1.093 159 H CA 0.709 56.815 56.048 0.097 0.000 1.453 159 H CB 0.043 29.846 29.762 0.069 0.000 1.462 159 H HN 0.528 nan 8.280 nan 0.000 0.480 160 Q N 2.613 122.247 119.800 -0.278 0.000 2.457 160 Q HA -0.283 4.064 4.340 0.011 0.000 0.283 160 Q C -0.750 175.160 176.000 -0.151 0.000 1.234 160 Q CA 1.056 56.678 55.803 -0.303 0.000 0.877 160 Q CB -1.058 27.373 28.738 -0.512 0.000 1.250 160 Q HN 0.807 nan 8.270 nan 0.000 0.481 161 Q N -1.400 118.370 119.800 -0.051 0.000 2.482 161 Q HA 0.511 4.858 4.340 0.011 0.000 0.286 161 Q C -2.768 173.248 176.000 0.025 0.000 1.007 161 Q CA -2.263 53.529 55.803 -0.018 0.000 0.801 161 Q CB 2.043 30.782 28.738 0.001 0.000 1.455 161 Q HN -0.121 nan 8.270 nan 0.000 0.398 162 P HA 0.202 nan 4.420 nan 0.000 0.272 162 P C -0.600 176.725 177.300 0.041 0.000 1.223 162 P CA 0.089 63.208 63.100 0.032 0.000 0.784 162 P CB 0.659 32.367 31.700 0.014 0.000 0.923 163 G N -0.004 108.821 108.800 0.041 0.000 3.176 163 G HA2 0.706 4.672 3.960 0.011 0.000 0.272 163 G HA3 0.706 4.672 3.960 0.011 0.000 0.272 163 G C -1.088 173.791 174.900 -0.034 0.000 1.349 163 G CA -0.661 44.436 45.100 -0.005 0.000 0.953 163 G HN 0.507 nan 8.290 nan 0.000 0.559 164 V N -3.558 116.296 119.914 -0.100 0.000 3.159 164 V HA 0.783 4.910 4.120 0.011 0.000 0.308 164 V C -1.832 174.115 176.094 -0.246 0.000 1.190 164 V CA -1.363 60.897 62.300 -0.067 0.000 1.037 164 V CB 1.742 33.584 31.823 0.031 0.000 1.060 164 V HN 0.659 nan 8.190 nan 0.000 0.437 165 Y N 0.536 120.830 120.300 -0.010 0.000 2.338 165 Y HA 0.595 5.151 4.550 0.011 0.000 0.328 165 Y C -0.286 175.594 175.900 -0.034 0.000 0.965 165 Y CA -0.494 57.561 58.100 -0.075 0.000 1.208 165 Y CB 1.533 40.006 38.460 0.021 0.000 1.132 165 Y HN 0.694 nan 8.280 nan 0.000 0.469 166 D N 4.249 124.618 120.400 -0.051 0.000 2.274 166 D HA 0.226 4.873 4.640 0.011 0.000 0.239 166 D C -0.937 175.305 176.300 -0.097 0.000 1.104 166 D CA 0.004 53.976 54.000 -0.046 0.000 0.840 166 D CB 0.928 41.480 40.800 -0.412 0.000 1.100 166 D HN 0.250 nan 8.370 nan 0.000 0.477 167 F N 0.261 120.422 119.950 0.353 0.000 2.427 167 F HA 0.392 4.925 4.527 0.011 0.000 0.346 167 F C 1.518 177.595 175.800 0.461 0.000 1.120 167 F CA -0.392 57.847 58.000 0.399 0.000 1.033 167 F CB 1.960 41.196 39.000 0.393 0.000 1.126 167 F HN 0.547 nan 8.300 nan 0.000 0.462 168 G N 3.015 112.133 108.800 0.530 0.000 2.148 168 G HA2 -0.277 3.689 3.960 0.011 0.000 0.254 168 G HA3 -0.277 3.689 3.960 0.011 0.000 0.254 168 G C -0.385 174.805 174.900 0.483 0.000 0.981 168 G CA 0.370 45.745 45.100 0.459 0.000 0.670 168 G HN 1.058 nan 8.290 nan 0.000 0.528 169 F N -1.966 118.094 119.950 0.184 0.000 2.744 169 F HA 0.748 5.282 4.527 0.011 0.000 0.311 169 F C -1.219 174.676 175.800 0.157 0.000 1.144 169 F CA -2.555 55.535 58.000 0.150 0.000 0.938 169 F CB 0.723 39.805 39.000 0.136 0.000 1.292 169 F HN 0.053 nan 8.300 nan 0.000 0.444 170 I N 2.283 122.821 120.570 -0.053 0.000 2.354 170 I HA 0.282 4.458 4.170 0.011 0.000 0.292 170 I C -1.027 175.058 176.117 -0.053 0.000 0.989 170 I CA -0.548 60.713 61.300 -0.066 0.000 1.188 170 I CB 1.507 39.589 38.000 0.137 0.000 1.342 170 I HN 0.557 nan 8.210 nan 0.000 0.457 171 D N 4.359 124.678 120.400 -0.134 0.000 2.428 171 D HA 0.181 4.828 4.640 0.011 0.000 0.221 171 D C 0.714 176.880 176.300 -0.223 0.000 1.123 171 D CA -0.072 53.880 54.000 -0.080 0.000 0.869 171 D CB 1.299 42.051 40.800 -0.081 0.000 1.032 171 D HN 0.380 nan 8.370 nan 0.000 0.506 172 S N 1.414 116.995 115.700 -0.198 0.000 2.474 172 S HA -0.141 4.336 4.470 0.011 0.000 0.235 172 S C 1.859 176.027 174.600 -0.719 0.000 0.997 172 S CA 0.935 58.806 58.200 -0.549 0.000 0.949 172 S CB -0.024 62.991 63.200 -0.307 0.000 0.766 172 S HN 0.642 nan 8.310 nan 0.000 0.517 173 S N 0.913 116.372 115.700 -0.402 0.000 2.561 173 S HA 0.134 4.610 4.470 0.011 0.000 0.225 173 S C 1.414 175.807 174.600 -0.346 0.000 0.977 173 S CA 0.234 58.241 58.200 -0.321 0.000 0.926 173 S CB -0.080 63.020 63.200 -0.167 0.000 0.769 173 S HN 0.193 nan 8.310 nan 0.000 0.533 174 K N 0.820 120.938 120.400 -0.469 0.000 2.459 174 K HA 0.182 4.509 4.320 0.011 0.000 0.193 174 K C -0.141 176.286 176.600 -0.288 0.000 1.030 174 K CA 0.263 56.313 56.287 -0.396 0.000 1.026 174 K CB -0.140 32.033 32.500 -0.545 0.000 0.809 174 K HN 0.818 nan 8.250 nan 0.000 0.504 175 Y N -2.916 117.165 120.300 -0.366 0.000 2.615 175 Y HA 0.473 5.029 4.550 0.010 0.000 0.341 175 Y C -0.421 175.392 175.900 -0.144 0.000 1.089 175 Y CA -1.364 56.603 58.100 -0.222 0.000 1.049 175 Y CB 0.609 38.936 38.460 -0.223 0.000 1.296 175 Y HN -0.333 nan 8.280 nan 0.000 0.470 176 T N 2.229 116.831 114.554 0.080 0.000 2.882 176 T HA 0.581 4.938 4.350 0.011 0.000 0.287 176 T C 0.520 175.297 174.700 0.129 0.000 0.992 176 T CA 0.540 62.659 62.100 0.031 0.000 1.076 176 T CB 0.757 69.650 68.868 0.040 0.000 0.961 176 T HN 1.478 nan 8.240 nan 0.000 0.490 177 G N 3.002 111.840 108.800 0.063 0.000 2.598 177 G HA2 -0.177 3.789 3.960 0.011 0.000 0.244 177 G HA3 -0.177 3.789 3.960 0.011 0.000 0.244 177 G C -0.177 174.830 174.900 0.179 0.000 1.302 177 G CA -0.367 44.787 45.100 0.091 0.000 0.903 177 G HN 0.870 nan 8.290 nan 0.000 0.575 178 S N -0.632 115.140 115.700 0.120 0.000 2.638 178 S HA 0.702 5.178 4.470 0.011 0.000 0.298 178 S C 0.487 175.049 174.600 -0.064 0.000 1.111 178 S CA -0.641 57.627 58.200 0.114 0.000 1.027 178 S CB 1.486 64.722 63.200 0.060 0.000 1.064 178 S HN 0.662 nan 8.310 nan 0.000 0.525 179 L N 1.790 122.912 121.223 -0.168 0.000 2.397 179 L HA 0.323 4.670 4.340 0.011 0.000 0.271 179 L C 0.239 176.897 176.870 -0.354 0.000 1.148 179 L CA -0.006 54.564 54.840 -0.449 0.000 0.825 179 L CB 0.608 42.325 42.059 -0.570 0.000 1.117 179 L HN 0.547 nan 8.230 nan 0.000 0.456 180 T N 1.621 115.873 114.554 -0.504 0.000 2.779 180 T HA 0.465 4.822 4.350 0.011 0.000 0.280 180 T C -0.772 173.717 174.700 -0.352 0.000 0.987 180 T CA -0.356 61.566 62.100 -0.297 0.000 0.966 180 T CB 0.617 69.314 68.868 -0.285 0.000 0.933 180 T HN 0.136 nan 8.240 nan 0.000 0.442 181 Y N 1.146 121.389 120.300 -0.095 0.000 2.419 181 Y HA 0.645 5.202 4.550 0.012 0.000 0.328 181 Y C 0.952 176.846 175.900 -0.010 0.000 1.162 181 Y CA -0.484 57.568 58.100 -0.080 0.000 1.174 181 Y CB 2.022 40.433 38.460 -0.083 0.000 1.228 181 Y HN 0.517 nan 8.280 nan 0.000 0.473 182 T N 0.667 115.321 114.554 0.166 0.000 2.900 182 T HA 0.581 4.937 4.350 0.011 0.000 0.303 182 T C -0.336 174.458 174.700 0.158 0.000 1.142 182 T CA -0.620 61.569 62.100 0.147 0.000 1.007 182 T CB 0.838 69.792 68.868 0.143 0.000 1.156 182 T HN 0.913 nan 8.240 nan 0.000 0.490 183 G N 1.665 110.551 108.800 0.143 0.000 2.442 183 G HA2 0.505 4.471 3.960 0.011 0.000 0.249 183 G HA3 0.505 4.471 3.960 0.011 0.000 0.249 183 G C -0.523 174.485 174.900 0.180 0.000 1.263 183 G CA -0.217 44.965 45.100 0.137 0.000 0.846 183 G HN 0.720 nan 8.290 nan 0.000 0.555 184 V N 2.342 122.364 119.914 0.180 0.000 2.472 184 V HA 0.229 4.355 4.120 0.011 0.000 0.290 184 V C -0.445 175.695 176.094 0.077 0.000 1.037 184 V CA -0.672 61.753 62.300 0.209 0.000 0.908 184 V CB 1.815 33.825 31.823 0.312 0.000 0.985 184 V HN 0.791 nan 8.190 nan 0.000 0.454 185 D N 3.762 124.201 120.400 0.065 0.000 2.396 185 D HA 0.159 4.806 4.640 0.011 0.000 0.225 185 D C 0.656 176.881 176.300 -0.125 0.000 1.121 185 D CA -0.452 53.529 54.000 -0.031 0.000 0.853 185 D CB 0.800 41.602 40.800 0.003 0.000 1.043 185 D HN 0.601 nan 8.370 nan 0.000 0.500 186 N N 1.769 120.271 118.700 -0.330 0.000 2.268 186 N HA -0.105 4.641 4.740 0.011 0.000 0.204 186 N C 1.086 176.340 175.510 -0.428 0.000 1.124 186 N CA 0.054 52.730 53.050 -0.623 0.000 0.838 186 N CB -0.099 37.459 38.487 -1.549 0.000 0.994 186 N HN 0.227 nan 8.380 nan 0.000 0.489 187 S N -0.048 115.504 115.700 -0.247 0.000 2.400 187 S HA -0.146 4.330 4.470 0.011 0.000 0.232 187 S C 1.379 175.878 174.600 -0.168 0.000 1.025 187 S CA 0.824 58.916 58.200 -0.180 0.000 0.993 187 S CB -0.231 62.901 63.200 -0.114 0.000 0.808 187 S HN 0.210 nan 8.310 nan 0.000 0.478 188 Q N 0.363 120.061 119.800 -0.170 0.000 2.220 188 Q HA 0.311 4.658 4.340 0.011 0.000 0.205 188 Q C 1.282 177.012 176.000 -0.451 0.000 0.865 188 Q CA 0.542 56.217 55.803 -0.214 0.000 0.960 188 Q CB 0.401 29.083 28.738 -0.093 0.000 1.097 188 Q HN 0.800 nan 8.270 nan 0.000 0.493 189 G N 0.635 109.225 108.800 -0.350 0.000 2.179 189 G HA2 -0.272 3.694 3.960 0.011 0.000 0.260 189 G HA3 -0.272 3.694 3.960 0.011 0.000 0.260 189 G C -0.080 174.754 174.900 -0.110 0.000 0.977 189 G CA 0.083 45.018 45.100 -0.274 0.000 0.641 189 G HN 0.260 nan 8.290 nan 0.000 0.533 190 F N -1.286 118.746 119.950 0.137 0.000 2.457 190 F HA 0.714 5.248 4.527 0.011 0.000 0.330 190 F C 0.464 176.455 175.800 0.319 0.000 1.069 190 F CA -1.704 56.455 58.000 0.266 0.000 1.009 190 F CB 0.573 39.697 39.000 0.208 0.000 1.276 190 F HN 0.006 nan 8.300 nan 0.000 0.492 191 W N 1.523 123.256 121.300 0.722 0.000 1.864 191 W HA 0.403 5.070 4.660 0.012 0.000 0.425 191 W C 0.308 177.136 176.519 0.515 0.000 0.791 191 W CA -0.166 57.559 57.345 0.633 0.000 1.650 191 W CB 0.354 30.181 29.460 0.611 0.000 1.791 191 W HN 0.210 nan 8.180 nan 0.000 0.266 192 S N 3.202 119.213 115.700 0.519 0.000 2.554 192 S HA 0.743 5.220 4.470 0.011 0.000 0.278 192 S C -0.617 174.209 174.600 0.377 0.000 1.242 192 S CA -0.531 57.875 58.200 0.343 0.000 1.051 192 S CB 0.256 63.555 63.200 0.165 0.000 0.986 192 S HN 0.264 nan 8.310 nan 0.000 0.502 193 F N 1.590 121.642 119.950 0.171 0.000 2.662 193 F HA 0.629 5.162 4.527 0.010 0.000 0.312 193 F C -0.901 174.936 175.800 0.061 0.000 1.113 193 F CA -1.314 56.752 58.000 0.109 0.000 0.951 193 F CB 0.781 39.849 39.000 0.114 0.000 1.344 193 F HN 0.468 nan 8.300 nan 0.000 0.462 194 N N 0.455 119.241 118.700 0.143 0.000 2.456 194 N HA 0.658 5.405 4.740 0.011 0.000 0.296 194 N C -1.324 174.190 175.510 0.006 0.000 1.102 194 N CA -1.113 51.937 53.050 0.000 0.000 0.924 194 N CB 2.537 41.042 38.487 0.029 0.000 1.186 194 N HN 0.687 nan 8.380 nan 0.000 0.492 195 V N -1.104 118.699 119.914 -0.184 0.000 2.581 195 V HA 0.418 4.544 4.120 0.011 0.000 0.303 195 V C 0.012 175.982 176.094 -0.207 0.000 1.041 195 V CA -0.572 61.596 62.300 -0.220 0.000 0.907 195 V CB 2.014 33.599 31.823 -0.396 0.000 0.994 195 V HN 0.606 nan 8.190 nan 0.000 0.442 196 D N 2.134 122.457 120.400 -0.128 0.000 2.249 196 D HA 0.115 4.762 4.640 0.011 0.000 0.205 196 D C 0.918 177.168 176.300 -0.083 0.000 0.962 196 D CA 1.714 55.664 54.000 -0.084 0.000 0.860 196 D CB 0.705 41.473 40.800 -0.053 0.000 0.955 196 D HN 0.960 nan 8.370 nan 0.000 0.505 197 S N -1.201 114.435 115.700 -0.108 0.000 2.636 197 S HA 0.506 4.982 4.470 0.011 0.000 0.266 197 S C -1.392 173.183 174.600 -0.042 0.000 1.147 197 S CA -1.103 57.051 58.200 -0.077 0.000 0.815 197 S CB 1.438 64.565 63.200 -0.122 0.000 1.119 197 S HN 0.177 nan 8.310 nan 0.000 0.470 198 Y N -1.501 118.747 120.300 -0.087 0.000 2.615 198 Y HA 0.884 5.440 4.550 0.010 0.000 0.341 198 Y C -1.114 174.690 175.900 -0.160 0.000 1.089 198 Y CA -0.953 57.050 58.100 -0.161 0.000 1.049 198 Y CB 1.508 39.964 38.460 -0.007 0.000 1.296 198 Y HN 0.711 nan 8.280 nan 0.000 0.470 199 T N 2.239 116.677 114.554 -0.192 0.000 2.949 199 T HA 0.707 5.063 4.350 0.011 0.000 0.300 199 T C -1.013 173.676 174.700 -0.019 0.000 0.988 199 T CA -0.431 61.578 62.100 -0.151 0.000 0.993 199 T CB 1.014 69.790 68.868 -0.153 0.000 0.984 199 T HN 0.957 nan 8.240 nan 0.000 0.442 200 A N 2.914 125.867 122.820 0.223 0.000 2.412 200 A HA 0.775 5.101 4.320 0.011 0.000 0.334 200 A C 1.218 178.923 177.584 0.201 0.000 1.419 200 A CA 0.213 52.499 52.037 0.415 0.000 0.930 200 A CB -0.635 18.717 19.000 0.586 0.000 1.149 200 A HN 1.390 nan 8.150 nan 0.000 0.515 201 G N 2.240 111.125 108.800 0.142 0.000 2.629 201 G HA2 -0.349 3.617 3.960 0.011 0.000 0.313 201 G HA3 -0.349 3.617 3.960 0.011 0.000 0.313 201 G C 1.547 176.445 174.900 -0.004 0.000 1.217 201 G CA 1.439 46.551 45.100 0.020 0.000 0.994 201 G HN 2.013 nan 8.290 nan 0.000 0.549 202 S N 0.326 116.010 115.700 -0.027 0.000 2.603 202 S HA 0.304 4.780 4.470 0.011 0.000 0.220 202 S C 0.757 175.342 174.600 -0.026 0.000 0.967 202 S CA 1.356 59.538 58.200 -0.030 0.000 0.920 202 S CB 0.246 63.424 63.200 -0.036 0.000 0.773 202 S HN 0.674 nan 8.310 nan 0.000 0.529 203 Q N 1.357 121.154 119.800 -0.005 0.000 2.312 203 Q HA 0.604 4.951 4.340 0.011 0.000 0.263 203 Q C -0.949 175.011 176.000 -0.066 0.000 0.995 203 Q CA -0.188 55.610 55.803 -0.008 0.000 0.853 203 Q CB 2.097 30.865 28.738 0.051 0.000 1.300 203 Q HN 0.238 nan 8.270 nan 0.000 0.448 204 S N -0.067 115.535 115.700 -0.165 0.000 2.648 204 S HA 0.952 5.428 4.470 0.011 0.000 0.305 204 S C -0.239 174.044 174.600 -0.528 0.000 1.094 204 S CA -0.583 57.394 58.200 -0.373 0.000 0.983 204 S CB 1.934 64.975 63.200 -0.264 0.000 1.101 204 S HN 0.761 nan 8.310 nan 0.000 0.514 205 G N 0.215 108.423 108.800 -0.987 0.000 2.645 205 G HA2 0.497 4.463 3.960 0.011 0.000 0.292 205 G HA3 0.497 4.463 3.960 0.011 0.000 0.292 205 G C -1.931 172.773 174.900 -0.327 0.000 1.415 205 G CA -0.762 43.964 45.100 -0.624 0.000 0.785 205 G HN 0.554 nan 8.290 nan 0.000 0.483 206 D N -0.162 120.274 120.400 0.062 0.000 2.357 206 D HA 0.402 5.048 4.640 0.011 0.000 0.242 206 D C 1.112 177.591 176.300 0.298 0.000 1.153 206 D CA 0.498 54.579 54.000 0.135 0.000 0.918 206 D CB 1.274 42.157 40.800 0.138 0.000 1.181 206 D HN 0.523 nan 8.370 nan 0.000 0.435 207 G N -0.447 108.440 108.800 0.144 0.000 2.683 207 G HA2 0.463 4.429 3.960 0.011 0.000 0.260 207 G HA3 0.463 4.429 3.960 0.011 0.000 0.260 207 G C -0.547 174.454 174.900 0.169 0.000 1.238 207 G CA -0.175 44.938 45.100 0.022 0.000 0.934 207 G HN 0.504 nan 8.290 nan 0.000 0.534 208 F N -2.686 117.326 119.950 0.104 0.000 2.978 208 F HA 0.643 5.176 4.527 0.010 0.000 0.324 208 F C -0.297 175.535 175.800 0.053 0.000 1.157 208 F CA -1.058 56.988 58.000 0.076 0.000 0.879 208 F CB 0.752 39.791 39.000 0.064 0.000 1.364 208 F HN 0.756 nan 8.300 nan 0.000 0.465 209 S N -0.152 115.740 115.700 0.320 0.000 2.664 209 S HA 1.026 5.502 4.470 0.011 0.000 0.304 209 S C -0.495 174.267 174.600 0.270 0.000 1.099 209 S CA -0.206 58.078 58.200 0.140 0.000 1.003 209 S CB 1.573 64.822 63.200 0.081 0.000 1.092 209 S HN 1.898 nan 8.310 nan 0.000 0.525 210 G N -0.167 108.644 108.800 0.018 0.000 2.608 210 G HA2 0.566 4.532 3.960 0.011 0.000 0.291 210 G HA3 0.566 4.532 3.960 0.011 0.000 0.291 210 G C -1.306 173.609 174.900 0.024 0.000 1.425 210 G CA -0.763 44.461 45.100 0.207 0.000 0.787 210 G HN 1.325 nan 8.290 nan 0.000 0.484 211 I N -1.660 119.092 120.570 0.303 0.000 2.493 211 I HA 0.841 5.017 4.170 0.011 0.000 0.298 211 I C 0.299 176.766 176.117 0.583 0.000 0.998 211 I CA -1.242 60.281 61.300 0.371 0.000 1.137 211 I CB 2.304 40.419 38.000 0.192 0.000 1.310 211 I HN 0.665 nan 8.210 nan 0.000 0.445 212 A N 3.901 127.154 122.820 0.722 0.000 2.350 212 A HA 0.398 4.725 4.320 0.011 0.000 0.293 212 A C -0.653 177.291 177.584 0.600 0.000 1.231 212 A CA -0.041 52.408 52.037 0.686 0.000 0.883 212 A CB -0.093 19.229 19.000 0.538 0.000 1.133 212 A HN 0.759 nan 8.150 nan 0.000 0.533 213 D N 2.521 123.211 120.400 0.484 0.000 2.402 213 D HA 0.215 4.862 4.640 0.011 0.000 0.252 213 D C 1.270 177.756 176.300 0.311 0.000 1.294 213 D CA 0.282 54.509 54.000 0.379 0.000 0.948 213 D CB 1.022 42.002 40.800 0.300 0.000 1.202 213 D HN 0.445 nan 8.370 nan 0.000 0.561 214 T N -0.225 114.498 114.554 0.281 0.000 3.007 214 T HA 0.005 4.362 4.350 0.011 0.000 0.270 214 T C 1.796 176.631 174.700 0.226 0.000 1.107 214 T CA 0.878 63.114 62.100 0.226 0.000 1.118 214 T CB -0.019 68.981 68.868 0.220 0.000 0.889 214 T HN 0.310 nan 8.240 nan 0.000 0.506 215 G N 0.579 109.515 108.800 0.228 0.000 2.650 215 G HA2 0.169 4.136 3.960 0.011 0.000 0.214 215 G HA3 0.169 4.136 3.960 0.011 0.000 0.214 215 G C 0.441 175.447 174.900 0.175 0.000 1.136 215 G CA 0.127 45.348 45.100 0.202 0.000 0.789 215 G HN 0.518 nan 8.290 nan 0.000 0.536 216 T N 0.339 115.000 114.554 0.178 0.000 2.779 216 T HA 0.370 4.726 4.350 0.011 0.000 0.280 216 T C 1.342 176.128 174.700 0.144 0.000 0.987 216 T CA -0.368 61.812 62.100 0.133 0.000 0.966 216 T CB 1.846 70.778 68.868 0.106 0.000 0.933 216 T HN -0.024 nan 8.240 nan 0.000 0.442 217 T N 3.315 117.937 114.554 0.113 0.000 2.777 217 T HA 0.073 4.429 4.350 0.011 0.000 0.266 217 T C 0.940 175.702 174.700 0.103 0.000 1.040 217 T CA 1.073 63.256 62.100 0.138 0.000 1.141 217 T CB -0.115 68.789 68.868 0.061 0.000 0.868 217 T HN 0.345 nan 8.240 nan 0.000 0.444 218 L N 0.296 121.527 121.223 0.014 0.000 2.397 218 L HA 0.589 4.936 4.340 0.011 0.000 0.266 218 L C -0.498 176.358 176.870 -0.024 0.000 1.040 218 L CA -1.307 53.518 54.840 -0.025 0.000 0.800 218 L CB 0.635 42.628 42.059 -0.110 0.000 1.324 218 L HN 0.040 nan 8.230 nan 0.000 0.469 219 L N 2.047 123.221 121.223 -0.082 0.000 2.264 219 L HA 0.425 4.771 4.340 0.011 0.000 0.287 219 L C -0.828 175.868 176.870 -0.289 0.000 1.039 219 L CA 0.079 54.807 54.840 -0.186 0.000 0.829 219 L CB 0.295 42.231 42.059 -0.206 0.000 1.211 219 L HN 0.302 nan 8.230 nan 0.000 0.427 220 L N 6.662 127.698 121.223 -0.312 0.000 2.272 220 L HA 0.534 4.880 4.340 0.011 0.000 0.289 220 L C -0.436 176.174 176.870 -0.433 0.000 1.032 220 L CA -0.328 54.325 54.840 -0.313 0.000 0.810 220 L CB 1.114 43.026 42.059 -0.246 0.000 1.205 220 L HN 0.566 nan 8.230 nan 0.000 0.422 221 L N 1.217 122.185 121.223 -0.426 0.000 2.257 221 L HA 0.525 4.872 4.340 0.011 0.000 0.257 221 L C -0.510 176.112 176.870 -0.414 0.000 1.033 221 L CA -1.186 53.341 54.840 -0.522 0.000 0.835 221 L CB 1.857 43.560 42.059 -0.593 0.000 1.398 221 L HN 0.421 nan 8.230 nan 0.000 0.429 222 D N 0.473 120.595 120.400 -0.462 0.000 2.423 222 D HA -0.032 4.614 4.640 0.011 0.000 0.238 222 D C 0.475 176.644 176.300 -0.218 0.000 1.142 222 D CA 0.077 53.888 54.000 -0.314 0.000 0.884 222 D CB 0.839 41.454 40.800 -0.308 0.000 1.199 222 D HN 0.431 nan 8.370 nan 0.000 0.438 223 D N 0.263 120.583 120.400 -0.134 0.000 2.158 223 D HA -0.171 4.476 4.640 0.011 0.000 0.197 223 D C 1.957 178.231 176.300 -0.043 0.000 0.995 223 D CA 1.487 55.450 54.000 -0.061 0.000 0.846 223 D CB -0.168 40.615 40.800 -0.029 0.000 0.941 223 D HN 0.420 nan 8.370 nan 0.000 0.456 224 S N 0.035 115.701 115.700 -0.056 0.000 2.382 224 S HA -0.117 4.360 4.470 0.011 0.000 0.228 224 S C 2.253 176.838 174.600 -0.024 0.000 1.027 224 S CA 0.987 59.175 58.200 -0.019 0.000 0.991 224 S CB -0.656 62.542 63.200 -0.003 0.000 0.823 224 S HN 0.122 nan 8.310 nan 0.000 0.469 225 V N 1.736 121.582 119.914 -0.113 0.000 2.379 225 V HA -0.079 4.047 4.120 0.011 0.000 0.245 225 V C 2.667 178.700 176.094 -0.103 0.000 1.044 225 V CA 1.355 63.563 62.300 -0.154 0.000 1.036 225 V CB -0.798 30.773 31.823 -0.420 0.000 0.664 225 V HN 0.440 nan 8.190 nan 0.000 0.453 226 V N -0.057 119.781 119.914 -0.127 0.000 2.343 226 V HA -0.257 3.870 4.120 0.011 0.000 0.247 226 V C 2.593 178.676 176.094 -0.017 0.000 1.051 226 V CA 2.377 64.629 62.300 -0.079 0.000 1.036 226 V CB -0.803 31.008 31.823 -0.021 0.000 0.654 226 V HN 0.540 nan 8.190 nan 0.000 0.451 227 S N -0.872 114.835 115.700 0.012 0.000 2.359 227 S HA -0.278 4.199 4.470 0.011 0.000 0.224 227 S C 2.023 176.644 174.600 0.034 0.000 1.035 227 S CA 1.642 59.868 58.200 0.043 0.000 1.018 227 S CB -0.332 62.909 63.200 0.068 0.000 0.876 227 S HN 0.636 nan 8.310 nan 0.000 0.448 228 Q N -0.744 119.083 119.800 0.044 0.000 2.096 228 Q HA -0.183 4.163 4.340 0.011 0.000 0.204 228 Q C 1.981 177.994 176.000 0.022 0.000 0.982 228 Q CA 1.759 57.598 55.803 0.060 0.000 0.850 228 Q CB -0.293 28.525 28.738 0.134 0.000 0.901 228 Q HN 0.670 nan 8.270 nan 0.000 0.422 229 Y N -0.110 120.109 120.300 -0.134 0.000 2.114 229 Y HA -0.287 4.268 4.550 0.008 0.000 0.284 229 Y C 1.703 177.383 175.900 -0.367 0.000 1.143 229 Y CA 1.724 59.658 58.100 -0.276 0.000 1.135 229 Y CB -0.348 37.818 38.460 -0.492 0.000 0.980 229 Y HN 0.099 nan 8.280 nan 0.000 0.499 230 Y N 0.014 120.243 120.300 -0.119 0.000 2.497 230 Y HA -0.139 4.416 4.550 0.008 0.000 0.292 230 Y C 2.825 178.639 175.900 -0.144 0.000 1.137 230 Y CA 1.065 59.036 58.100 -0.215 0.000 1.285 230 Y CB -0.874 37.327 38.460 -0.431 0.000 0.991 230 Y HN 0.278 nan 8.280 nan 0.000 0.556 231 S N -0.320 115.379 115.700 -0.002 0.000 2.469 231 S HA -0.216 4.260 4.470 0.011 0.000 0.238 231 S C 1.462 176.035 174.600 -0.044 0.000 0.998 231 S CA 1.127 59.333 58.200 0.010 0.000 0.957 231 S CB -0.340 62.868 63.200 0.013 0.000 0.764 231 S HN 0.602 nan 8.310 nan 0.000 0.514 232 Q N 0.382 120.097 119.800 -0.141 0.000 2.360 232 Q HA 0.282 4.628 4.340 0.011 0.000 0.202 232 Q C -0.585 175.302 176.000 -0.188 0.000 0.915 232 Q CA 0.019 55.715 55.803 -0.179 0.000 0.943 232 Q CB 0.592 29.175 28.738 -0.258 0.000 1.064 232 Q HN 0.400 nan 8.270 nan 0.000 0.511 233 V N 1.337 121.163 119.914 -0.147 0.000 2.333 233 V HA 0.133 4.260 4.120 0.011 0.000 0.274 233 V C 0.092 176.193 176.094 0.012 0.000 1.028 233 V CA -0.580 61.661 62.300 -0.098 0.000 0.851 233 V CB 1.454 33.241 31.823 -0.059 0.000 1.000 233 V HN 0.060 nan 8.190 nan 0.000 0.456 234 S N 4.273 119.972 115.700 -0.000 0.000 2.525 234 S HA 0.393 4.869 4.470 0.011 0.000 0.285 234 S C 1.401 176.052 174.600 0.084 0.000 1.283 234 S CA 0.824 59.045 58.200 0.036 0.000 1.072 234 S CB 0.065 63.277 63.200 0.020 0.000 0.867 234 S HN 1.798 nan 8.310 nan 0.000 0.492 235 G N 3.020 111.875 108.800 0.091 0.000 2.184 235 G HA2 -0.198 3.769 3.960 0.011 0.000 0.264 235 G HA3 -0.198 3.769 3.960 0.011 0.000 0.264 235 G C 0.326 175.319 174.900 0.156 0.000 0.975 235 G CA 0.176 45.341 45.100 0.108 0.000 0.642 235 G HN 1.474 nan 8.290 nan 0.000 0.536 236 A N 0.002 122.950 122.820 0.213 0.000 2.511 236 A HA 0.576 4.903 4.320 0.011 0.000 0.242 236 A C 0.562 178.281 177.584 0.225 0.000 1.069 236 A CA 1.409 53.624 52.037 0.296 0.000 0.763 236 A CB 0.152 19.391 19.000 0.398 0.000 1.001 236 A HN 1.669 nan 8.150 nan 0.000 0.498 237 Q N 1.575 121.458 119.800 0.138 0.000 2.435 237 Q HA 0.471 4.817 4.340 0.011 0.000 0.282 237 Q C -1.355 174.493 176.000 -0.253 0.000 1.020 237 Q CA -0.898 54.889 55.803 -0.025 0.000 0.820 237 Q CB 0.989 29.711 28.738 -0.026 0.000 1.436 237 Q HN 0.725 nan 8.270 nan 0.000 0.395 238 Q N 0.919 120.444 119.800 -0.458 0.000 2.327 238 Q HA 0.293 4.639 4.340 0.011 0.000 0.254 238 Q C -1.118 174.712 176.000 -0.283 0.000 0.952 238 Q CA -0.037 55.440 55.803 -0.545 0.000 0.884 238 Q CB 0.886 29.253 28.738 -0.620 0.000 1.224 238 Q HN 0.534 nan 8.270 nan 0.000 0.422 239 D N 0.337 120.593 120.400 -0.241 0.000 2.386 239 D HA 0.069 4.715 4.640 0.011 0.000 0.247 239 D C 0.388 176.604 176.300 -0.141 0.000 1.336 239 D CA -0.341 53.565 54.000 -0.158 0.000 0.976 239 D CB 1.108 41.828 40.800 -0.133 0.000 1.257 239 D HN 0.484 nan 8.370 nan 0.000 0.570 240 S N 3.224 118.852 115.700 -0.120 0.000 2.442 240 S HA -0.149 4.327 4.470 0.011 0.000 0.236 240 S C 1.384 175.936 174.600 -0.079 0.000 1.007 240 S CA 0.566 58.706 58.200 -0.099 0.000 0.965 240 S CB -0.077 63.073 63.200 -0.084 0.000 0.773 240 S HN 0.426 nan 8.310 nan 0.000 0.504 241 N N 2.659 121.316 118.700 -0.072 0.000 2.188 241 N HA 0.064 4.810 4.740 0.011 0.000 0.184 241 N C 1.862 177.337 175.510 -0.058 0.000 1.018 241 N CA 1.528 54.544 53.050 -0.056 0.000 0.858 241 N CB -0.725 37.732 38.487 -0.050 0.000 0.989 241 N HN 0.645 nan 8.380 nan 0.000 0.426 242 A N -0.379 122.396 122.820 -0.074 0.000 2.021 242 A HA 0.370 4.696 4.320 0.011 0.000 0.216 242 A C 1.561 179.095 177.584 -0.083 0.000 1.163 242 A CA 1.373 53.365 52.037 -0.074 0.000 0.676 242 A CB -0.156 18.789 19.000 -0.093 0.000 0.818 242 A HN 0.360 nan 8.150 nan 0.000 0.453 243 G N -3.403 105.339 108.800 -0.097 0.000 2.175 243 G HA2 0.386 4.352 3.960 0.011 0.000 0.182 243 G HA3 0.386 4.352 3.960 0.011 0.000 0.182 243 G C 0.858 175.691 174.900 -0.111 0.000 1.003 243 G CA 0.372 45.413 45.100 -0.098 0.000 0.666 243 G HN 2.071 nan 8.290 nan 0.000 0.506 244 G N -1.458 107.257 108.800 -0.141 0.000 2.398 244 G HA2 0.475 4.441 3.960 0.011 0.000 0.251 244 G HA3 0.475 4.441 3.960 0.011 0.000 0.251 244 G C -0.810 173.942 174.900 -0.247 0.000 1.277 244 G CA -0.269 44.734 45.100 -0.161 0.000 0.927 244 G HN 0.728 nan 8.290 nan 0.000 0.477 245 Y N 0.479 120.617 120.300 -0.270 0.000 2.511 245 Y HA 0.401 4.956 4.550 0.009 0.000 0.332 245 Y C 1.228 176.930 175.900 -0.330 0.000 1.177 245 Y CA 0.853 58.715 58.100 -0.397 0.000 1.422 245 Y CB 1.099 38.972 38.460 -0.977 0.000 1.271 245 Y HN 0.650 nan 8.280 nan 0.000 0.550 246 V N 1.723 121.543 119.914 -0.157 0.000 3.102 246 V HA 0.893 5.020 4.120 0.011 0.000 0.312 246 V C -1.075 174.896 176.094 -0.206 0.000 1.135 246 V CA -1.315 60.773 62.300 -0.352 0.000 1.022 246 V CB 2.272 33.933 31.823 -0.269 0.000 1.056 246 V HN 0.620 nan 8.190 nan 0.000 0.436 247 F N -1.139 118.850 119.950 0.065 0.000 2.741 247 F HA 0.635 5.164 4.527 0.004 0.000 0.313 247 F C -0.674 175.166 175.800 0.067 0.000 1.153 247 F CA -1.083 56.963 58.000 0.078 0.000 0.931 247 F CB 0.641 39.716 39.000 0.125 0.000 1.335 247 F HN 0.722 nan 8.300 nan 0.000 0.460 248 D N 0.749 121.343 120.400 0.323 0.000 2.458 248 D HA 0.025 4.671 4.640 0.011 0.000 0.243 248 D C 0.968 177.454 176.300 0.311 0.000 1.146 248 D CA 0.175 54.303 54.000 0.214 0.000 0.877 248 D CB 1.569 42.462 40.800 0.156 0.000 1.176 248 D HN 0.713 nan 8.370 nan 0.000 0.461 249 c N 2.394 121.111 118.600 0.194 0.000 2.410 249 c HA -0.138 4.438 4.570 0.011 0.000 0.281 249 c C 2.483 176.689 174.090 0.193 0.000 1.318 249 c CA 1.244 57.700 56.329 0.212 0.000 1.776 249 c CB -1.334 41.245 42.510 0.115 0.000 1.942 249 c HN 0.713 nan 8.230 nan 0.000 0.508 250 S N -0.782 115.003 115.700 0.141 0.000 2.593 250 S HA -0.003 4.473 4.470 0.011 0.000 0.217 250 S C 0.528 175.176 174.600 0.080 0.000 0.966 250 S CA 0.172 58.429 58.200 0.096 0.000 0.914 250 S CB -0.712 62.529 63.200 0.068 0.000 0.776 250 S HN 0.578 nan 8.310 nan 0.000 0.523 251 T N 4.009 118.625 114.554 0.103 0.000 2.946 251 T HA 0.060 4.416 4.350 0.011 0.000 0.311 251 T C 0.021 174.704 174.700 -0.028 0.000 1.063 251 T CA 0.163 62.281 62.100 0.030 0.000 1.139 251 T CB -0.089 68.780 68.868 0.003 0.000 0.994 251 T HN 0.453 nan 8.240 nan 0.000 0.547 252 N N 2.478 121.151 118.700 -0.045 0.000 2.401 252 N HA 0.282 5.028 4.740 0.011 0.000 0.255 252 N C -0.516 174.930 175.510 -0.106 0.000 1.110 252 N CA -0.382 52.637 53.050 -0.052 0.000 0.949 252 N CB 0.442 38.907 38.487 -0.037 0.000 1.110 252 N HN 0.429 nan 8.380 nan 0.000 0.490 253 L N 3.860 125.018 121.223 -0.108 0.000 2.312 253 L HA 0.481 4.827 4.340 0.011 0.000 0.281 253 L C -1.902 174.932 176.870 -0.060 0.000 1.070 253 L CA -1.974 52.785 54.840 -0.136 0.000 0.805 253 L CB 0.644 42.648 42.059 -0.092 0.000 1.174 253 L HN 0.277 nan 8.230 nan 0.000 0.434 254 P HA 0.134 nan 4.420 nan 0.000 0.272 254 P C -1.053 176.345 177.300 0.163 0.000 1.230 254 P CA -0.494 62.587 63.100 -0.031 0.000 0.788 254 P CB 0.537 32.142 31.700 -0.159 0.000 0.949 255 D N 0.030 120.515 120.400 0.140 0.000 2.377 255 D HA 0.315 4.961 4.640 0.011 0.000 0.245 255 D C -0.680 175.807 176.300 0.312 0.000 1.196 255 D CA 0.410 54.520 54.000 0.184 0.000 0.962 255 D CB 0.256 41.111 40.800 0.091 0.000 1.127 255 D HN 0.231 nan 8.370 nan 0.000 0.471 256 F N 0.240 120.263 119.950 0.120 0.000 2.569 256 F HA 0.395 4.928 4.527 0.010 0.000 0.312 256 F C -0.849 175.029 175.800 0.130 0.000 1.109 256 F CA -0.434 57.644 58.000 0.130 0.000 0.919 256 F CB 1.378 40.396 39.000 0.031 0.000 1.211 256 F HN 0.298 nan 8.300 nan 0.000 0.446 257 S N 4.306 119.668 115.700 -0.562 0.000 2.588 257 S HA 0.897 5.373 4.470 0.011 0.000 0.275 257 S C -1.292 173.064 174.600 -0.407 0.000 1.130 257 S CA -0.526 57.488 58.200 -0.310 0.000 0.855 257 S CB 1.497 64.590 63.200 -0.179 0.000 1.116 257 S HN 1.227 nan 8.310 nan 0.000 0.472 258 V N -1.461 118.359 119.914 -0.157 0.000 2.876 258 V HA 0.890 5.016 4.120 0.011 0.000 0.312 258 V C -0.166 175.834 176.094 -0.156 0.000 1.085 258 V CA -0.713 61.520 62.300 -0.111 0.000 0.945 258 V CB 1.437 33.275 31.823 0.024 0.000 1.017 258 V HN 1.032 nan 8.190 nan 0.000 0.428 259 S N 3.304 118.914 115.700 -0.149 0.000 2.457 259 S HA 0.773 5.250 4.470 0.011 0.000 0.289 259 S C -0.616 173.914 174.600 -0.116 0.000 1.163 259 S CA -0.535 57.579 58.200 -0.145 0.000 1.078 259 S CB 0.027 63.156 63.200 -0.118 0.000 0.987 259 S HN 0.665 nan 8.310 nan 0.000 0.482 260 I N 4.071 124.585 120.570 -0.093 0.000 2.476 260 I HA 0.262 4.438 4.170 0.011 0.000 0.281 260 I C 0.354 176.481 176.117 0.016 0.000 1.040 260 I CA -0.540 60.726 61.300 -0.057 0.000 1.094 260 I CB 1.683 39.575 38.000 -0.179 0.000 1.219 260 I HN 0.707 nan 8.210 nan 0.000 0.450 261 S N 4.527 120.242 115.700 0.024 0.000 3.549 261 S HA -0.229 4.247 4.470 0.011 0.000 0.366 261 S C 1.279 175.910 174.600 0.051 0.000 1.012 261 S CA 1.030 59.255 58.200 0.043 0.000 1.141 261 S CB -1.022 62.215 63.200 0.062 0.000 0.910 261 S HN 1.333 nan 8.310 nan 0.000 0.471 262 G N -0.557 108.263 108.800 0.034 0.000 2.241 262 G HA2 -0.361 3.605 3.960 0.011 0.000 0.244 262 G HA3 -0.361 3.605 3.960 0.011 0.000 0.244 262 G C -0.123 174.820 174.900 0.071 0.000 0.998 262 G CA 0.347 45.470 45.100 0.037 0.000 0.621 262 G HN 1.103 nan 8.290 nan 0.000 0.519 263 Y N 2.626 122.886 120.300 -0.065 0.000 2.313 263 Y HA 0.620 5.176 4.550 0.010 0.000 0.332 263 Y C 0.226 176.065 175.900 -0.101 0.000 1.071 263 Y CA 0.043 58.095 58.100 -0.079 0.000 1.169 263 Y CB 1.423 39.827 38.460 -0.093 0.000 1.192 263 Y HN 0.043 nan 8.280 nan 0.000 0.487 264 T N 6.924 121.063 114.554 -0.690 0.000 2.738 264 T HA 0.559 4.915 4.350 0.011 0.000 0.298 264 T C -0.331 173.771 174.700 -0.996 0.000 0.962 264 T CA -0.360 61.357 62.100 -0.639 0.000 0.972 264 T CB -0.024 68.636 68.868 -0.347 0.000 0.928 264 T HN 0.785 nan 8.240 nan 0.000 0.474 265 A N 3.954 126.347 122.820 -0.712 0.000 2.279 265 A HA 0.561 4.888 4.320 0.011 0.000 0.306 265 A C 0.566 178.061 177.584 -0.148 0.000 1.300 265 A CA -0.509 51.273 52.037 -0.425 0.000 0.925 265 A CB 0.087 19.039 19.000 -0.079 0.000 1.152 265 A HN 0.664 nan 8.150 nan 0.000 0.544 266 T N 2.463 116.932 114.554 -0.141 0.000 2.771 266 T HA 0.452 4.809 4.350 0.011 0.000 0.281 266 T C -0.253 174.458 174.700 0.018 0.000 0.982 266 T CA -0.263 61.813 62.100 -0.040 0.000 0.978 266 T CB 1.210 70.040 68.868 -0.063 0.000 0.930 266 T HN 0.350 nan 8.240 nan 0.000 0.447 267 V N 7.293 127.285 119.914 0.130 0.000 2.333 267 V HA 0.320 4.446 4.120 0.011 0.000 0.274 267 V C -1.980 174.186 176.094 0.120 0.000 1.028 267 V CA -2.096 60.284 62.300 0.134 0.000 0.851 267 V CB 0.834 32.813 31.823 0.261 0.000 1.000 267 V HN 0.702 nan 8.190 nan 0.000 0.456 268 P HA 0.108 nan 4.420 nan 0.000 0.271 268 P C 1.161 178.507 177.300 0.075 0.000 1.218 268 P CA 0.108 63.244 63.100 0.061 0.000 0.780 268 P CB 1.086 32.807 31.700 0.034 0.000 0.901 269 G N 1.990 110.837 108.800 0.079 0.000 2.475 269 G HA2 -0.303 3.664 3.960 0.011 0.000 0.220 269 G HA3 -0.303 3.664 3.960 0.011 0.000 0.220 269 G C 1.604 176.538 174.900 0.057 0.000 1.125 269 G CA 1.177 46.328 45.100 0.085 0.000 0.755 269 G HN 0.615 nan 8.290 nan 0.000 0.565 270 S N 0.466 116.188 115.700 0.036 0.000 2.400 270 S HA 0.003 4.479 4.470 0.011 0.000 0.232 270 S C 2.224 176.821 174.600 -0.005 0.000 1.025 270 S CA 1.067 59.279 58.200 0.021 0.000 0.993 270 S CB -0.331 62.877 63.200 0.013 0.000 0.808 270 S HN 0.308 nan 8.310 nan 0.000 0.478 271 L N 0.387 121.607 121.223 -0.005 0.000 2.395 271 L HA 0.243 4.589 4.340 0.011 0.000 0.218 271 L C 2.048 178.943 176.870 0.042 0.000 1.130 271 L CA 0.551 55.371 54.840 -0.032 0.000 0.826 271 L CB -0.400 41.655 42.059 -0.006 0.000 0.941 271 L HN 0.325 nan 8.230 nan 0.000 0.451 272 I N -0.421 120.196 120.570 0.078 0.000 3.111 272 I HA -0.126 4.051 4.170 0.011 0.000 0.272 272 I C 0.991 177.253 176.117 0.242 0.000 1.268 272 I CA 0.247 61.617 61.300 0.117 0.000 1.467 272 I CB -0.235 37.798 38.000 0.056 0.000 1.087 272 I HN 0.215 nan 8.210 nan 0.000 0.467 273 N N 0.813 119.646 118.700 0.222 0.000 2.439 273 N HA -0.089 4.657 4.740 0.011 0.000 0.243 273 N C 0.634 176.291 175.510 0.244 0.000 1.088 273 N CA 0.051 53.309 53.050 0.346 0.000 0.940 273 N CB 0.343 38.999 38.487 0.281 0.000 1.180 273 N HN 0.164 nan 8.380 nan 0.000 0.505 274 Y N 4.178 124.575 120.300 0.162 0.000 2.200 274 Y HA 0.095 4.656 4.550 0.018 0.000 0.290 274 Y C 1.127 177.076 175.900 0.082 0.000 1.137 274 Y CA 1.836 59.993 58.100 0.095 0.000 1.163 274 Y CB -0.142 38.368 38.460 0.083 0.000 0.988 274 Y HN 0.561 nan 8.280 nan 0.000 0.518 275 G N -1.624 107.178 108.800 0.005 0.000 2.359 275 G HA2 0.169 4.135 3.960 0.011 0.000 0.293 275 G HA3 0.169 4.135 3.960 0.011 0.000 0.293 275 G C -3.119 171.784 174.900 0.005 0.000 1.300 275 G CA -0.929 44.105 45.100 -0.111 0.000 0.888 275 G HN -0.093 nan 8.290 nan 0.000 0.541 276 P HA 0.163 nan 4.420 nan 0.000 0.265 276 P C 1.124 178.438 177.300 0.024 0.000 1.193 276 P CA 0.619 63.717 63.100 -0.004 0.000 0.765 276 P CB 1.013 32.707 31.700 -0.009 0.000 0.823 277 S N 2.168 117.861 115.700 -0.012 0.000 2.515 277 S HA 0.064 4.540 4.470 0.011 0.000 0.231 277 S C 1.739 176.338 174.600 -0.002 0.000 0.987 277 S CA 0.698 58.889 58.200 -0.014 0.000 0.936 277 S CB -1.200 61.952 63.200 -0.080 0.000 0.766 277 S HN 0.745 nan 8.310 nan 0.000 0.528 278 G N 1.531 110.331 108.800 -0.001 0.000 2.267 278 G HA2 -0.258 3.709 3.960 0.011 0.000 0.257 278 G HA3 -0.258 3.709 3.960 0.011 0.000 0.257 278 G C 0.151 175.043 174.900 -0.014 0.000 0.998 278 G CA 0.366 45.465 45.100 -0.001 0.000 0.620 278 G HN 0.580 nan 8.290 nan 0.000 0.529 279 D N 2.101 122.486 120.400 -0.026 0.000 3.085 279 D HA 0.412 5.058 4.640 0.011 0.000 0.243 279 D C 1.613 177.895 176.300 -0.030 0.000 1.232 279 D CA 1.386 55.367 54.000 -0.033 0.000 0.913 279 D CB -0.382 40.390 40.800 -0.047 0.000 1.108 279 D HN 1.063 nan 8.370 nan 0.000 0.468 280 G N 1.075 109.863 108.800 -0.021 0.000 4.269 280 G HA2 -0.303 3.663 3.960 0.011 0.000 0.290 280 G HA3 -0.303 3.663 3.960 0.011 0.000 0.290 280 G C 0.837 175.729 174.900 -0.014 0.000 1.570 280 G CA 0.217 45.308 45.100 -0.016 0.000 1.072 280 G HN 0.352 nan 8.290 nan 0.000 0.681 281 S N 1.163 116.854 115.700 -0.015 0.000 2.900 281 S HA 0.465 4.941 4.470 0.011 0.000 0.253 281 S C 0.449 175.042 174.600 -0.012 0.000 1.029 281 S CA 0.951 59.146 58.200 -0.008 0.000 1.096 281 S CB 0.937 64.138 63.200 0.001 0.000 1.067 281 S HN 1.434 nan 8.310 nan 0.000 0.610 282 T N -0.846 113.685 114.554 -0.038 0.000 2.936 282 T HA 0.668 5.025 4.350 0.011 0.000 0.282 282 T C 0.008 174.636 174.700 -0.121 0.000 1.003 282 T CA -0.633 61.422 62.100 -0.075 0.000 1.005 282 T CB 1.128 69.930 68.868 -0.110 0.000 1.097 282 T HN 0.093 nan 8.240 nan 0.000 0.532 283 c N 1.319 119.772 118.600 -0.246 0.000 2.435 283 c HA 0.717 5.293 4.570 0.011 0.000 0.333 283 c C 0.017 173.765 174.090 -0.570 0.000 1.202 283 c CA -0.839 55.319 56.329 -0.285 0.000 1.830 283 c CB 0.816 43.257 42.510 -0.114 0.000 2.326 283 c HN 0.947 nan 8.230 nan 0.000 0.507 284 L N 2.691 123.777 121.223 -0.228 0.000 2.326 284 L HA 0.624 4.970 4.340 0.011 0.000 0.278 284 L C 0.643 177.506 176.870 -0.011 0.000 1.092 284 L CA 0.527 55.269 54.840 -0.162 0.000 0.810 284 L CB 0.710 42.795 42.059 0.044 0.000 1.153 284 L HN 0.831 nan 8.230 nan 0.000 0.439 285 G N 2.784 111.645 108.800 0.101 0.000 2.432 285 G HA2 0.381 4.348 3.960 0.011 0.000 0.257 285 G HA3 0.381 4.348 3.960 0.011 0.000 0.257 285 G C 0.768 175.852 174.900 0.307 0.000 1.238 285 G CA -0.046 45.397 45.100 0.571 0.000 0.838 285 G HN 1.000 nan 8.290 nan 0.000 0.547 286 G N 0.953 109.921 108.800 0.281 0.000 2.484 286 G HA2 0.030 3.997 3.960 0.011 0.000 0.218 286 G HA3 0.030 3.997 3.960 0.011 0.000 0.218 286 G C 0.715 175.609 174.900 -0.010 0.000 1.130 286 G CA 0.010 45.183 45.100 0.122 0.000 0.784 286 G HN 0.551 nan 8.290 nan 0.000 0.543 287 I N 0.935 121.486 120.570 -0.031 0.000 2.353 287 I HA 0.358 4.535 4.170 0.011 0.000 0.293 287 I C -0.459 175.682 176.117 0.039 0.000 0.992 287 I CA -0.459 60.730 61.300 -0.184 0.000 1.268 287 I CB 1.551 39.209 38.000 -0.570 0.000 1.387 287 I HN 0.041 nan 8.210 nan 0.000 0.478 288 Q N 3.345 123.112 119.800 -0.055 0.000 2.626 288 Q HA 0.324 4.670 4.340 0.011 0.000 0.300 288 Q C -0.765 175.192 176.000 -0.071 0.000 0.988 288 Q CA -0.767 55.045 55.803 0.015 0.000 0.761 288 Q CB 1.960 30.690 28.738 -0.014 0.000 1.494 288 Q HN 0.608 nan 8.270 nan 0.000 0.439 289 S N 0.922 116.603 115.700 -0.031 0.000 2.572 289 S HA 0.042 4.518 4.470 0.011 0.000 0.279 289 S C 0.782 175.298 174.600 -0.140 0.000 1.341 289 S CA -0.014 58.135 58.200 -0.085 0.000 1.043 289 S CB 0.199 63.378 63.200 -0.036 0.000 0.887 289 S HN 0.630 nan 8.310 nan 0.000 0.516 290 N N 2.095 120.677 118.700 -0.196 0.000 2.322 290 N HA 0.050 4.797 4.740 0.011 0.000 0.194 290 N C 0.180 175.571 175.510 -0.198 0.000 1.126 290 N CA 0.398 53.305 53.050 -0.238 0.000 0.845 290 N CB -0.339 37.941 38.487 -0.346 0.000 0.976 290 N HN 0.555 nan 8.380 nan 0.000 0.475 291 S N -1.526 114.091 115.700 -0.139 0.000 3.490 291 S HA -0.095 4.381 4.470 0.011 0.000 0.301 291 S C 1.021 175.558 174.600 -0.105 0.000 1.233 291 S CA 0.995 59.132 58.200 -0.105 0.000 0.914 291 S CB -1.919 61.227 63.200 -0.091 0.000 1.047 291 S HN 1.265 nan 8.310 nan 0.000 0.602 292 G N 0.681 109.405 108.800 -0.127 0.000 2.143 292 G HA2 -0.360 3.606 3.960 0.011 0.000 0.248 292 G HA3 -0.360 3.606 3.960 0.011 0.000 0.248 292 G C 0.556 175.388 174.900 -0.113 0.000 0.991 292 G CA 0.485 45.521 45.100 -0.106 0.000 0.689 292 G HN 1.423 nan 8.290 nan 0.000 0.522 293 I N -2.440 118.018 120.570 -0.187 0.000 3.083 293 I HA 0.373 4.549 4.170 0.011 0.000 0.273 293 I C 1.872 177.904 176.117 -0.141 0.000 1.297 293 I CA 1.027 62.208 61.300 -0.199 0.000 1.452 293 I CB -0.245 37.532 38.000 -0.372 0.000 1.078 293 I HN 1.226 nan 8.210 nan 0.000 0.484 294 G N 1.766 110.487 108.800 -0.132 0.000 2.176 294 G HA2 -0.282 3.685 3.960 0.011 0.000 0.253 294 G HA3 -0.282 3.685 3.960 0.011 0.000 0.253 294 G C 0.028 175.010 174.900 0.137 0.000 0.979 294 G CA 0.297 45.412 45.100 0.024 0.000 0.641 294 G HN 0.769 nan 8.290 nan 0.000 0.530 295 F N -0.855 119.060 119.950 -0.058 0.000 2.668 295 F HA 0.841 5.375 4.527 0.011 0.000 0.309 295 F C -0.259 175.462 175.800 -0.132 0.000 1.117 295 F CA -1.135 56.836 58.000 -0.049 0.000 0.951 295 F CB 0.766 39.766 39.000 -0.000 0.000 1.323 295 F HN 0.069 nan 8.300 nan 0.000 0.451 296 S N 1.994 117.681 115.700 -0.022 0.000 2.617 296 S HA 0.686 5.163 4.470 0.011 0.000 0.283 296 S C -0.591 173.896 174.600 -0.188 0.000 1.189 296 S CA -0.640 57.385 58.200 -0.292 0.000 1.036 296 S CB 1.209 64.120 63.200 -0.481 0.000 1.014 296 S HN 0.464 nan 8.310 nan 0.000 0.522 297 I N 2.726 123.098 120.570 -0.331 0.000 2.359 297 I HA 0.273 4.449 4.170 0.011 0.000 0.284 297 I C -0.972 175.013 176.117 -0.219 0.000 1.018 297 I CA -0.423 60.792 61.300 -0.140 0.000 1.173 297 I CB 0.069 38.005 38.000 -0.107 0.000 1.326 297 I HN 0.517 nan 8.210 nan 0.000 0.462 298 F N 4.939 124.923 119.950 0.057 0.000 2.567 298 F HA 0.401 4.934 4.527 0.010 0.000 0.352 298 F C 1.391 177.322 175.800 0.219 0.000 1.229 298 F CA -0.161 57.875 58.000 0.061 0.000 1.228 298 F CB 0.419 39.405 39.000 -0.023 0.000 1.568 298 F HN 0.525 nan 8.300 nan 0.000 0.634 299 G N 1.064 110.017 108.800 0.255 0.000 2.508 299 G HA2 0.018 3.984 3.960 0.011 0.000 0.278 299 G HA3 0.018 3.984 3.960 0.011 0.000 0.278 299 G C 0.712 175.790 174.900 0.296 0.000 1.389 299 G CA -0.430 44.818 45.100 0.247 0.000 1.050 299 G HN 0.371 nan 8.290 nan 0.000 0.522 300 D N -0.514 120.031 120.400 0.242 0.000 2.158 300 D HA -0.143 4.503 4.640 0.011 0.000 0.197 300 D C 2.512 178.955 176.300 0.238 0.000 0.995 300 D CA 0.565 54.702 54.000 0.228 0.000 0.846 300 D CB -0.004 40.980 40.800 0.307 0.000 0.941 300 D HN 0.146 nan 8.370 nan 0.000 0.456 301 I N 0.345 121.059 120.570 0.239 0.000 2.208 301 I HA -0.250 3.927 4.170 0.011 0.000 0.245 301 I C 2.284 178.542 176.117 0.234 0.000 1.097 301 I CA 0.929 62.356 61.300 0.211 0.000 1.363 301 I CB -0.888 37.206 38.000 0.156 0.000 1.051 301 I HN -0.024 nan 8.210 nan 0.000 0.413 302 F N 1.649 121.695 119.950 0.160 0.000 2.163 302 F HA -0.105 4.428 4.527 0.011 0.000 0.297 302 F C 2.331 178.251 175.800 0.199 0.000 1.094 302 F CA 1.320 59.455 58.000 0.225 0.000 1.290 302 F CB -0.294 38.939 39.000 0.389 0.000 1.017 302 F HN -0.118 nan 8.300 nan 0.000 0.483 303 L N 0.310 121.688 121.223 0.259 0.000 2.191 303 L HA -0.201 4.146 4.340 0.011 0.000 0.212 303 L C 2.211 179.053 176.870 -0.046 0.000 1.103 303 L CA 1.222 56.111 54.840 0.080 0.000 0.769 303 L CB -0.768 41.384 42.059 0.156 0.000 0.908 303 L HN 0.072 nan 8.230 nan 0.000 0.438 304 K N 0.040 120.441 120.400 0.002 0.000 2.360 304 K HA -0.115 4.211 4.320 0.011 0.000 0.201 304 K C 2.092 178.680 176.600 -0.019 0.000 1.046 304 K CA 1.471 57.766 56.287 0.014 0.000 0.945 304 K CB -0.051 32.507 32.500 0.098 0.000 0.750 304 K HN 0.408 nan 8.250 nan 0.000 0.464 305 S N -0.476 115.167 115.700 -0.096 0.000 2.535 305 S HA 0.090 4.567 4.470 0.011 0.000 0.214 305 S C 0.448 174.983 174.600 -0.108 0.000 0.980 305 S CA -0.348 57.790 58.200 -0.104 0.000 0.907 305 S CB 0.339 63.452 63.200 -0.145 0.000 0.790 305 S HN -0.001 nan 8.310 nan 0.000 0.510 306 Q N 0.094 119.815 119.800 -0.132 0.000 2.484 306 Q HA 0.410 4.756 4.340 0.011 0.000 0.285 306 Q C -1.876 174.118 176.000 -0.010 0.000 1.097 306 Q CA -0.704 55.061 55.803 -0.064 0.000 0.802 306 Q CB 1.610 30.284 28.738 -0.107 0.000 1.444 306 Q HN 0.442 nan 8.270 nan 0.000 0.429 307 Y N 0.442 120.656 120.300 -0.143 0.000 2.330 307 Y HA 0.509 5.065 4.550 0.010 0.000 0.336 307 Y C -1.021 174.672 175.900 -0.344 0.000 1.036 307 Y CA -0.533 57.449 58.100 -0.197 0.000 1.125 307 Y CB 1.047 39.427 38.460 -0.133 0.000 1.194 307 Y HN 0.297 nan 8.280 nan 0.000 0.469 308 V N 7.014 126.485 119.914 -0.739 0.000 2.531 308 V HA 0.397 4.524 4.120 0.011 0.000 0.301 308 V C -0.908 174.577 176.094 -1.016 0.000 1.034 308 V CA -1.045 60.721 62.300 -0.890 0.000 0.865 308 V CB 1.572 32.953 31.823 -0.738 0.000 0.995 308 V HN 0.583 nan 8.190 nan 0.000 0.424 309 V N 5.164 124.438 119.914 -1.067 0.000 2.370 309 V HA 0.458 4.585 4.120 0.011 0.000 0.279 309 V C -0.658 174.839 176.094 -0.996 0.000 1.029 309 V CA -0.302 61.495 62.300 -0.837 0.000 0.870 309 V CB 1.231 32.720 31.823 -0.558 0.000 0.984 309 V HN 0.683 nan 8.190 nan 0.000 0.451 310 F N 3.166 122.429 119.950 -1.145 0.000 2.313 310 F HA 0.399 4.932 4.527 0.010 0.000 0.369 310 F C 0.350 175.619 175.800 -0.884 0.000 1.109 310 F CA -0.699 56.395 58.000 -1.509 0.000 1.132 310 F CB 0.818 38.157 39.000 -2.768 0.000 1.291 310 F HN 0.398 nan 8.300 nan 0.000 0.496 311 D N 1.287 121.598 120.400 -0.147 0.000 2.280 311 D HA 0.133 4.780 4.640 0.011 0.000 0.236 311 D C 1.064 177.623 176.300 0.431 0.000 1.082 311 D CA -0.139 53.946 54.000 0.142 0.000 0.834 311 D CB 1.563 42.432 40.800 0.116 0.000 1.100 311 D HN 0.434 nan 8.370 nan 0.000 0.486 312 S N 2.365 118.366 115.700 0.501 0.000 2.447 312 S HA -0.097 4.379 4.470 0.011 0.000 0.233 312 S C 0.520 175.305 174.600 0.310 0.000 1.006 312 S CA 0.212 58.721 58.200 0.514 0.000 0.957 312 S CB 0.025 63.533 63.200 0.514 0.000 0.773 312 S HN 0.393 nan 8.310 nan 0.000 0.507 313 D N 1.862 122.393 120.400 0.218 0.000 2.344 313 D HA 0.514 5.160 4.640 0.011 0.000 0.253 313 D C 1.021 177.383 176.300 0.103 0.000 1.255 313 D CA 1.053 55.127 54.000 0.124 0.000 0.894 313 D CB 0.752 41.594 40.800 0.069 0.000 1.067 313 D HN 0.468 nan 8.370 nan 0.000 0.492 314 G N 3.968 112.824 108.800 0.093 0.000 2.893 314 G HA2 -0.139 3.827 3.960 0.011 0.000 0.160 314 G HA3 -0.139 3.827 3.960 0.011 0.000 0.160 314 G C -2.088 172.853 174.900 0.067 0.000 2.432 314 G CA -0.556 44.589 45.100 0.074 0.000 1.388 314 G HN 0.501 nan 8.290 nan 0.000 0.415 315 P HA 0.517 nan 4.420 nan 0.000 0.274 315 P C -0.838 176.598 177.300 0.226 0.000 1.256 315 P CA 0.149 63.383 63.100 0.224 0.000 0.795 315 P CB 1.076 32.951 31.700 0.292 0.000 1.038 316 Q N -0.731 119.250 119.800 0.302 0.000 2.522 316 Q HA 0.647 4.993 4.340 0.011 0.000 0.285 316 Q C -1.747 174.355 176.000 0.171 0.000 0.982 316 Q CA -1.041 54.903 55.803 0.235 0.000 0.805 316 Q CB 1.115 29.960 28.738 0.178 0.000 1.457 316 Q HN 0.258 nan 8.270 nan 0.000 0.394 317 L N 0.781 121.997 121.223 -0.011 0.000 2.329 317 L HA 0.824 5.170 4.340 0.011 0.000 0.279 317 L C -0.000 176.469 176.870 -0.668 0.000 1.014 317 L CA -0.828 53.708 54.840 -0.506 0.000 0.814 317 L CB 2.140 43.753 42.059 -0.744 0.000 1.257 317 L HN 0.896 nan 8.230 nan 0.000 0.424 318 G N 1.781 109.933 108.800 -1.081 0.000 2.416 318 G HA2 0.728 4.694 3.960 0.011 0.000 0.329 318 G HA3 0.728 4.694 3.960 0.011 0.000 0.329 318 G C -1.423 172.693 174.900 -1.307 0.000 1.173 318 G CA -0.235 44.022 45.100 -1.406 0.000 0.929 318 G HN 0.290 nan 8.290 nan 0.000 0.475 319 F N 0.303 119.758 119.950 -0.826 0.000 2.578 319 F HA 0.780 5.313 4.527 0.010 0.000 0.311 319 F C 0.321 175.630 175.800 -0.819 0.000 1.094 319 F CA -0.599 56.990 58.000 -0.686 0.000 0.923 319 F CB 2.896 41.589 39.000 -0.512 0.000 1.230 319 F HN 0.762 nan 8.300 nan 0.000 0.450 320 A N 2.384 124.984 122.820 -0.366 0.000 2.604 320 A HA 0.829 5.156 4.320 0.011 0.000 0.295 320 A C -3.192 174.403 177.584 0.018 0.000 1.067 320 A CA -1.835 50.025 52.037 -0.295 0.000 0.683 320 A CB 1.700 20.465 19.000 -0.392 0.000 1.281 320 A HN 0.336 nan 8.150 nan 0.000 0.407 321 P HA 0.195 nan 4.420 nan 0.000 0.268 321 P C -0.567 176.797 177.300 0.107 0.000 1.205 321 P CA 0.134 63.307 63.100 0.123 0.000 0.771 321 P CB 0.395 32.166 31.700 0.119 0.000 0.858 322 Q N 1.077 120.922 119.800 0.075 0.000 2.392 322 Q HA 0.363 4.709 4.340 0.011 0.000 0.262 322 Q C 0.471 176.494 176.000 0.039 0.000 1.003 322 Q CA -0.218 55.628 55.803 0.072 0.000 0.888 322 Q CB 0.635 29.404 28.738 0.052 0.000 1.260 322 Q HN 0.513 nan 8.270 nan 0.000 0.435 323 A N 0.000 122.823 122.820 0.006 0.000 2.254 323 A HA 0.000 4.326 4.320 0.011 0.000 0.244 323 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 323 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 323 A HN 0.000 nan 8.150 nan 0.000 0.486