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 1k97_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTILKHLPVG QRIGIAFSGG LDTSAALLWM RQKGAVPYAY TANLGQPDEE DATA SEQUENCE DYDAIPRRAM EYGAENARLI DCRKQLVAEG IAAIQCGAFH NTTGGLTYFN DATA SEQUENCE TTPLGRAVTG TMLVAAMKED GVNIWGDGST YKGNDIERFY RYGLLTNAEL DATA SEQUENCE QIYKPWLDTD FIDELGGRHE MSEFMIACGF DYKMSVEKAY STDSNMLGAT DATA SEQUENCE HEAKDLEYLN SSVKIVNPIM GVKFWDESVK IPAEEVTVRF EQGHPVALNG DATA SEQUENCE KTFSDDVEMM LEANRIGGRH GLGMSDQIEN RIIEAKSRGI YEAPGMALLH DATA SEQUENCE IAYERLLTGI HNEDTIEQYH AHGRQLGRLL YQGRWFDSQA LMLRDSLQRW DATA SEQUENCE VASQITGEVT LELRRGNDYS ILNTVSENLT YKPEXXXXXX XXSVFSPDDR DATA SEQUENCE IGQLTMRNLD ITDTREKLFG YAKTGLLSSS AASGVPQVEN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.743 174.700 0.071 0.000 1.109 1 T CA 0.000 62.134 62.100 0.057 0.000 1.349 1 T CB 0.000 68.903 68.868 0.059 0.000 0.612 2 T N 0.422 115.034 114.554 0.097 0.000 2.894 2 T HA 0.307 4.656 4.350 -0.001 0.000 0.258 2 T C 0.840 175.634 174.700 0.157 0.000 1.043 2 T CA 0.682 62.852 62.100 0.117 0.000 1.141 2 T CB -0.294 68.671 68.868 0.162 0.000 0.873 2 T HN 0.525 nan 8.240 nan 0.000 0.449 3 I N 2.562 123.237 120.570 0.175 0.000 2.304 3 I HA 0.266 4.435 4.170 -0.001 0.000 0.291 3 I C -0.573 175.625 176.117 0.135 0.000 1.018 3 I CA -0.537 60.872 61.300 0.181 0.000 1.260 3 I CB 1.127 39.227 38.000 0.166 0.000 1.390 3 I HN 0.051 nan 8.210 nan 0.000 0.475 4 L N 7.065 128.391 121.223 0.171 0.000 2.313 4 L HA 0.197 4.536 4.340 -0.001 0.000 0.282 4 L C 1.574 178.548 176.870 0.173 0.000 1.092 4 L CA -0.095 54.840 54.840 0.159 0.000 0.831 4 L CB 0.777 42.941 42.059 0.175 0.000 1.159 4 L HN 0.785 nan 8.230 nan 0.000 0.442 5 K N 3.150 123.562 120.400 0.020 0.000 2.155 5 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 5 K C 0.762 177.191 176.600 -0.284 0.000 1.052 5 K CA 1.102 57.278 56.287 -0.185 0.000 0.948 5 K CB -0.295 31.988 32.500 -0.362 0.000 0.728 5 K HN 0.612 nan 8.250 nan 0.000 0.448 6 H N -1.795 117.402 119.070 0.211 0.000 2.747 6 H HA 0.337 4.892 4.556 -0.001 0.000 0.371 6 H C -0.774 174.517 175.328 -0.061 0.000 1.161 6 H CA -1.766 54.398 56.048 0.194 0.000 1.167 6 H CB 1.357 31.185 29.762 0.110 0.000 1.732 6 H HN 0.203 nan 8.280 nan 0.000 0.544 7 L N 4.037 125.231 121.223 -0.049 0.000 2.706 7 L HA -0.026 4.313 4.340 -0.001 0.000 0.282 7 L C -1.846 174.799 176.870 -0.376 0.000 1.219 7 L CA -0.599 53.897 54.840 -0.572 0.000 0.935 7 L CB 0.317 42.255 42.059 -0.202 0.000 1.204 7 L HN 0.379 nan 8.230 nan 0.000 0.491 8 P HA 0.069 nan 4.420 nan 0.000 0.252 8 P C -0.681 176.525 177.300 -0.157 0.000 1.727 8 P CA -0.350 62.620 63.100 -0.216 0.000 1.134 8 P CB 0.131 31.723 31.700 -0.179 0.000 1.876 9 V N 0.232 120.068 119.914 -0.130 0.000 2.644 9 V HA 0.281 4.400 4.120 -0.001 0.000 0.305 9 V C 1.516 177.571 176.094 -0.066 0.000 1.053 9 V CA 0.624 62.862 62.300 -0.103 0.000 1.186 9 V CB -0.536 31.232 31.823 -0.092 0.000 0.895 9 V HN 0.786 nan 8.190 nan 0.000 0.490 10 G N 2.398 111.167 108.800 -0.052 0.000 2.225 10 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.254 10 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.254 10 G C 0.207 175.105 174.900 -0.004 0.000 0.988 10 G CA 0.464 45.550 45.100 -0.025 0.000 0.625 10 G HN 0.961 nan 8.290 nan 0.000 0.527 11 Q N 0.049 119.842 119.800 -0.011 0.000 2.205 11 Q HA 0.547 4.886 4.340 -0.001 0.000 0.249 11 Q C 0.169 176.202 176.000 0.055 0.000 0.948 11 Q CA -0.812 54.999 55.803 0.012 0.000 0.895 11 Q CB 1.135 29.868 28.738 -0.008 0.000 1.249 11 Q HN 0.401 nan 8.270 nan 0.000 0.458 12 R N 1.362 121.907 120.500 0.075 0.000 2.267 12 R HA 0.366 4.705 4.340 -0.001 0.000 0.319 12 R C -0.364 175.994 176.300 0.096 0.000 1.067 12 R CA 0.104 56.288 56.100 0.140 0.000 0.936 12 R CB 0.156 30.442 30.300 -0.023 0.000 1.006 12 R HN 0.435 nan 8.270 nan 0.000 0.452 13 I N 1.614 122.295 120.570 0.185 0.000 2.418 13 I HA 0.284 4.453 4.170 -0.001 0.000 0.287 13 I C 0.594 176.832 176.117 0.203 0.000 1.008 13 I CA -0.726 60.667 61.300 0.156 0.000 1.104 13 I CB 2.159 40.252 38.000 0.155 0.000 1.264 13 I HN 0.634 nan 8.210 nan 0.000 0.438 14 G N 7.241 116.117 108.800 0.127 0.000 2.325 14 G HA2 0.647 4.606 3.960 -0.001 0.000 0.298 14 G HA3 0.647 4.606 3.960 -0.001 0.000 0.298 14 G C -0.671 174.201 174.900 -0.047 0.000 1.134 14 G CA -0.388 44.799 45.100 0.145 0.000 0.876 14 G HN 0.692 nan 8.290 nan 0.000 0.452 15 I N 0.832 121.435 120.570 0.054 0.000 2.608 15 I HA 0.791 4.960 4.170 -0.001 0.000 0.295 15 I C 0.227 176.333 176.117 -0.019 0.000 1.049 15 I CA -1.348 59.895 61.300 -0.096 0.000 1.063 15 I CB 2.441 40.498 38.000 0.096 0.000 1.248 15 I HN 0.525 nan 8.210 nan 0.000 0.424 16 A N 5.983 128.648 122.820 -0.258 0.000 2.475 16 A HA 0.255 4.574 4.320 -0.001 0.000 0.293 16 A C -0.656 176.974 177.584 0.078 0.000 1.252 16 A CA -0.004 51.975 52.037 -0.096 0.000 0.920 16 A CB -0.744 18.078 19.000 -0.296 0.000 1.125 16 A HN 0.630 nan 8.150 nan 0.000 0.528 17 F N 4.248 124.225 119.950 0.045 0.000 2.351 17 F HA 0.260 4.787 4.527 -0.000 0.000 0.362 17 F C 1.505 177.356 175.800 0.084 0.000 1.131 17 F CA -0.121 57.923 58.000 0.073 0.000 1.187 17 F CB 0.637 39.693 39.000 0.092 0.000 1.434 17 F HN 0.573 nan 8.300 nan 0.000 0.553 18 S N 2.935 118.520 115.700 -0.192 0.000 2.489 18 S HA 0.403 4.872 4.470 -0.001 0.000 0.228 18 S C 1.026 175.436 174.600 -0.317 0.000 0.995 18 S CA 0.324 58.439 58.200 -0.142 0.000 0.934 18 S CB -0.737 62.405 63.200 -0.097 0.000 0.771 18 S HN 1.316 nan 8.310 nan 0.000 0.522 19 G N -0.722 107.597 108.800 -0.801 0.000 2.662 19 G HA2 0.454 4.413 3.960 -0.001 0.000 0.686 19 G HA3 0.454 4.413 3.960 -0.001 0.000 0.686 19 G C 0.024 174.702 174.900 -0.370 0.000 1.271 19 G CA -0.561 44.092 45.100 -0.745 0.000 0.816 19 G HN 2.030 nan 8.290 nan 0.000 0.608 20 G N -1.349 107.358 108.800 -0.154 0.000 2.587 20 G HA2 0.300 4.259 3.960 -0.001 0.000 0.686 20 G HA3 0.300 4.259 3.960 -0.001 0.000 0.686 20 G C 0.667 175.579 174.900 0.020 0.000 1.236 20 G CA 0.169 45.260 45.100 -0.014 0.000 0.820 20 G HN 2.181 nan 8.290 nan 0.000 0.645 21 L N 0.932 122.211 121.223 0.093 0.000 1.997 21 L HA -0.084 4.255 4.340 -0.001 0.000 0.216 21 L C 2.924 179.827 176.870 0.055 0.000 1.074 21 L CA 3.404 58.253 54.840 0.015 0.000 0.763 21 L CB -0.643 41.466 42.059 0.084 0.000 0.890 21 L HN 0.896 nan 8.230 nan 0.000 0.434 22 D N -1.825 118.634 120.400 0.098 0.000 2.106 22 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 22 D C 1.826 178.394 176.300 0.447 0.000 0.997 22 D CA 2.503 56.655 54.000 0.253 0.000 0.834 22 D CB -1.069 39.736 40.800 0.009 0.000 0.956 22 D HN 0.541 nan 8.370 nan 0.000 0.448 23 T N -2.002 112.692 114.554 0.235 0.000 2.857 23 T HA -0.014 4.336 4.350 -0.001 0.000 0.266 23 T C 2.296 177.272 174.700 0.459 0.000 1.048 23 T CA 1.306 63.638 62.100 0.387 0.000 1.139 23 T CB -0.427 68.485 68.868 0.073 0.000 0.874 23 T HN 0.076 nan 8.240 nan 0.000 0.455 24 S N 1.964 117.840 115.700 0.293 0.000 2.348 24 S HA 0.106 4.575 4.470 -0.001 0.000 0.221 24 S C 2.658 177.279 174.600 0.034 0.000 1.033 24 S CA 1.039 59.390 58.200 0.252 0.000 1.010 24 S CB -0.880 62.281 63.200 -0.065 0.000 0.891 24 S HN 0.746 nan 8.310 nan 0.000 0.442 25 A N 1.561 124.411 122.820 0.050 0.000 1.933 25 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 25 A C 2.339 180.107 177.584 0.306 0.000 1.175 25 A CA 1.767 53.919 52.037 0.193 0.000 0.628 25 A CB -1.082 18.033 19.000 0.191 0.000 0.814 25 A HN 0.516 nan 8.150 nan 0.000 0.444 26 A N -0.356 122.596 122.820 0.221 0.000 1.902 26 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 26 A C 2.190 179.861 177.584 0.145 0.000 1.181 26 A CA 1.470 53.506 52.037 -0.002 0.000 0.623 26 A CB -0.574 18.203 19.000 -0.371 0.000 0.818 26 A HN 0.481 nan 8.150 nan 0.000 0.443 27 L N -0.700 120.638 121.223 0.192 0.000 1.989 27 L HA -0.188 4.151 4.340 -0.001 0.000 0.211 27 L C 2.560 179.531 176.870 0.169 0.000 1.071 27 L CA 0.945 55.874 54.840 0.149 0.000 0.749 27 L CB -0.396 41.731 42.059 0.113 0.000 0.890 27 L HN 0.319 nan 8.230 nan 0.000 0.431 28 L N -1.370 119.979 121.223 0.210 0.000 2.017 28 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 28 L C 2.279 179.388 176.870 0.399 0.000 1.073 28 L CA 2.040 57.031 54.840 0.253 0.000 0.745 28 L CB -1.447 40.736 42.059 0.208 0.000 0.894 28 L HN 0.476 nan 8.230 nan 0.000 0.432 29 W N 0.467 121.979 121.300 0.354 0.000 2.335 29 W HA -0.237 4.423 4.660 0.001 0.000 0.311 29 W C 2.727 179.325 176.519 0.133 0.000 1.213 29 W CA 1.655 59.155 57.345 0.258 0.000 1.274 29 W CB -0.143 29.389 29.460 0.120 0.000 1.148 29 W HN 0.051 nan 8.180 nan 0.000 0.498 30 M N -0.376 119.391 119.600 0.278 0.000 2.099 30 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 30 M C 2.187 178.466 176.300 -0.036 0.000 1.067 30 M CA 1.802 57.146 55.300 0.073 0.000 1.124 30 M CB -0.646 32.038 32.600 0.140 0.000 1.353 30 M HN -0.149 nan 8.290 nan 0.000 0.410 31 R N 0.906 121.422 120.500 0.026 0.000 2.120 31 R HA -0.165 4.175 4.340 -0.001 0.000 0.234 31 R C 1.945 178.226 176.300 -0.032 0.000 1.123 31 R CA 1.789 57.890 56.100 0.001 0.000 0.975 31 R CB -0.607 29.711 30.300 0.030 0.000 0.866 31 R HN 0.524 nan 8.270 nan 0.000 0.446 32 Q N -0.196 119.583 119.800 -0.035 0.000 2.096 32 Q HA -0.067 4.272 4.340 -0.001 0.000 0.197 32 Q C 0.896 176.782 176.000 -0.190 0.000 0.964 32 Q CA 1.039 56.800 55.803 -0.071 0.000 0.838 32 Q CB 0.145 28.890 28.738 0.012 0.000 0.906 32 Q HN 0.087 nan 8.270 nan 0.000 0.444 33 K N -0.544 119.643 120.400 -0.355 0.000 2.487 33 K HA 0.070 4.389 4.320 -0.001 0.000 0.192 33 K C 0.736 177.187 176.600 -0.249 0.000 1.027 33 K CA 0.830 56.869 56.287 -0.413 0.000 1.054 33 K CB 0.712 32.746 32.500 -0.776 0.000 0.824 33 K HN 0.482 nan 8.250 nan 0.000 0.510 34 G N 0.227 108.926 108.800 -0.170 0.000 2.168 34 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.197 34 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.197 34 G C 0.164 175.011 174.900 -0.089 0.000 0.997 34 G CA 0.038 45.070 45.100 -0.113 0.000 0.658 34 G HN 0.485 nan 8.290 nan 0.000 0.513 35 A N -0.463 122.302 122.820 -0.091 0.000 2.269 35 A HA 0.829 5.148 4.320 -0.001 0.000 0.319 35 A C 0.183 177.764 177.584 -0.006 0.000 1.110 35 A CA -0.176 51.831 52.037 -0.050 0.000 0.847 35 A CB 1.651 20.615 19.000 -0.060 0.000 1.161 35 A HN 1.089 nan 8.150 nan 0.000 0.497 36 V N 3.478 123.418 119.914 0.045 0.000 2.259 36 V HA 0.299 4.418 4.120 -0.001 0.000 0.267 36 V C -2.233 173.948 176.094 0.146 0.000 1.051 36 V CA -1.292 61.050 62.300 0.071 0.000 0.830 36 V CB 0.709 32.615 31.823 0.139 0.000 1.080 36 V HN 0.771 nan 8.190 nan 0.000 0.467 37 P HA 0.316 nan 4.420 nan 0.000 0.281 37 P C -1.446 175.866 177.300 0.020 0.000 1.252 37 P CA -0.252 62.912 63.100 0.108 0.000 0.778 37 P CB 0.931 32.663 31.700 0.054 0.000 0.895 38 Y N 1.298 121.630 120.300 0.052 0.000 2.393 38 Y HA 0.552 5.101 4.550 -0.002 0.000 0.341 38 Y C 0.613 176.538 175.900 0.043 0.000 0.988 38 Y CA -0.764 57.359 58.100 0.039 0.000 1.078 38 Y CB 1.894 40.469 38.460 0.192 0.000 1.203 38 Y HN 0.427 nan 8.280 nan 0.000 0.453 39 A N 3.227 126.017 122.820 -0.050 0.000 2.317 39 A HA 0.795 5.115 4.320 -0.001 0.000 0.327 39 A C -1.937 175.535 177.584 -0.187 0.000 1.178 39 A CA -0.539 51.471 52.037 -0.045 0.000 0.817 39 A CB 0.329 19.158 19.000 -0.286 0.000 1.189 39 A HN 0.676 nan 8.150 nan 0.000 0.489 40 Y N 0.475 120.849 120.300 0.124 0.000 2.346 40 Y HA 0.494 5.043 4.550 -0.002 0.000 0.332 40 Y C 0.192 176.190 175.900 0.163 0.000 0.985 40 Y CA -0.419 57.758 58.100 0.129 0.000 1.112 40 Y CB 2.566 41.097 38.460 0.117 0.000 1.170 40 Y HN 0.573 nan 8.280 nan 0.000 0.447 41 T N 2.844 117.556 114.554 0.263 0.000 2.792 41 T HA 0.721 5.071 4.350 -0.001 0.000 0.280 41 T C -0.296 174.514 174.700 0.183 0.000 0.990 41 T CA -0.717 61.532 62.100 0.248 0.000 0.960 41 T CB 1.132 70.165 68.868 0.275 0.000 0.939 41 T HN 0.704 nan 8.240 nan 0.000 0.439 42 A N 3.532 126.454 122.820 0.169 0.000 2.289 42 A HA 0.508 4.827 4.320 -0.001 0.000 0.298 42 A C 0.413 177.970 177.584 -0.045 0.000 1.208 42 A CA -0.649 51.443 52.037 0.091 0.000 0.845 42 A CB 0.116 19.197 19.000 0.135 0.000 1.125 42 A HN 0.692 nan 8.150 nan 0.000 0.517 43 N N 2.964 121.513 118.700 -0.252 0.000 2.415 43 N HA 0.232 4.972 4.740 -0.001 0.000 0.246 43 N C -0.184 175.126 175.510 -0.332 0.000 1.078 43 N CA -0.056 52.552 53.050 -0.736 0.000 0.942 43 N CB 0.449 38.541 38.487 -0.658 0.000 1.140 43 N HN 0.615 nan 8.380 nan 0.000 0.501 44 L N 2.214 123.344 121.223 -0.154 0.000 2.857 44 L HA 0.316 4.655 4.340 -0.001 0.000 0.249 44 L C 1.261 178.180 176.870 0.082 0.000 1.172 44 L CA -0.193 54.659 54.840 0.020 0.000 0.980 44 L CB 0.105 42.221 42.059 0.095 0.000 1.299 44 L HN 0.718 nan 8.230 nan 0.000 0.535 45 G N 0.740 109.612 108.800 0.120 0.000 2.273 45 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.280 45 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.280 45 G C 0.159 175.185 174.900 0.210 0.000 1.047 45 G CA -0.036 45.178 45.100 0.190 0.000 0.869 45 G HN 0.470 nan 8.290 nan 0.000 0.502 46 Q N -0.150 119.832 119.800 0.303 0.000 2.286 46 Q HA 0.155 4.495 4.340 -0.001 0.000 0.290 46 Q C -0.498 175.561 176.000 0.098 0.000 1.049 46 Q CA -0.547 55.355 55.803 0.166 0.000 0.923 46 Q CB 1.036 29.859 28.738 0.141 0.000 1.183 46 Q HN 0.325 nan 8.270 nan 0.000 0.383 47 P HA -0.179 nan 4.420 nan 0.000 0.222 47 P C -0.007 177.320 177.300 0.045 0.000 1.147 47 P CA 1.286 64.423 63.100 0.062 0.000 0.790 47 P CB 0.299 32.040 31.700 0.069 0.000 0.780 48 D N -1.270 119.152 120.400 0.037 0.000 2.388 48 D HA 0.110 4.749 4.640 -0.001 0.000 0.221 48 D C 0.126 176.400 176.300 -0.044 0.000 1.133 48 D CA -0.157 53.853 54.000 0.016 0.000 0.831 48 D CB -0.168 40.659 40.800 0.045 0.000 0.962 48 D HN 0.115 nan 8.370 nan 0.000 0.502 49 E N 0.010 120.154 120.200 -0.094 0.000 2.158 49 E HA 0.496 4.846 4.350 -0.001 0.000 0.271 49 E C 0.306 176.793 176.600 -0.188 0.000 0.911 49 E CA -0.271 55.981 56.400 -0.246 0.000 0.767 49 E CB 1.383 30.729 29.700 -0.591 0.000 1.120 49 E HN 0.061 nan 8.360 nan 0.000 0.405 50 E N 3.505 123.614 120.200 -0.152 0.000 2.539 50 E HA 0.115 4.464 4.350 -0.001 0.000 0.215 50 E C -0.257 176.312 176.600 -0.053 0.000 0.965 50 E CA 0.359 56.717 56.400 -0.069 0.000 1.019 50 E CB 0.443 30.123 29.700 -0.034 0.000 1.059 50 E HN 0.384 nan 8.360 nan 0.000 0.496 51 D N -1.441 118.895 120.400 -0.106 0.000 2.668 51 D HA 0.245 4.884 4.640 -0.001 0.000 0.247 51 D C -0.179 176.109 176.300 -0.021 0.000 1.268 51 D CA -0.554 53.429 54.000 -0.028 0.000 0.842 51 D CB -0.623 40.170 40.800 -0.012 0.000 1.399 51 D HN 0.213 nan 8.370 nan 0.000 0.530 52 Y N 0.627 120.951 120.300 0.040 0.000 2.224 52 Y HA -0.146 4.403 4.550 -0.001 0.000 0.289 52 Y C 1.872 177.803 175.900 0.051 0.000 1.146 52 Y CA 1.080 59.209 58.100 0.049 0.000 1.182 52 Y CB 0.316 38.805 38.460 0.049 0.000 0.983 52 Y HN 0.306 nan 8.280 nan 0.000 0.524 53 D N -0.266 120.253 120.400 0.199 0.000 2.218 53 D HA -0.171 4.468 4.640 -0.001 0.000 0.204 53 D C 2.129 178.485 176.300 0.093 0.000 0.976 53 D CA 1.198 55.272 54.000 0.124 0.000 0.853 53 D CB -0.268 40.584 40.800 0.086 0.000 0.939 53 D HN 0.406 nan 8.370 nan 0.000 0.481 54 A N 0.705 123.574 122.820 0.082 0.000 2.015 54 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 54 A C 2.314 179.949 177.584 0.085 0.000 1.163 54 A CA 0.446 52.518 52.037 0.059 0.000 0.646 54 A CB -0.459 18.564 19.000 0.038 0.000 0.806 54 A HN 0.162 nan 8.150 nan 0.000 0.448 55 I N 0.017 120.667 120.570 0.133 0.000 2.142 55 I HA -0.164 4.005 4.170 -0.001 0.000 0.240 55 I C -0.573 175.696 176.117 0.254 0.000 1.078 55 I CA 1.362 62.796 61.300 0.222 0.000 1.343 55 I CB -1.282 36.863 38.000 0.243 0.000 1.046 55 I HN 0.189 nan 8.210 nan 0.000 0.405 56 P HA -0.126 nan 4.420 nan 0.000 0.218 56 P C 1.434 178.713 177.300 -0.036 0.000 1.149 56 P CA 1.375 64.505 63.100 0.048 0.000 0.817 56 P CB -0.116 31.599 31.700 0.025 0.000 0.785 57 R N -0.673 119.822 120.500 -0.009 0.000 2.092 57 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 57 R C 2.630 178.857 176.300 -0.122 0.000 1.119 57 R CA 1.669 57.735 56.100 -0.057 0.000 0.970 57 R CB -0.762 29.521 30.300 -0.029 0.000 0.864 57 R HN 0.129 nan 8.270 nan 0.000 0.440 58 R N 0.972 121.422 120.500 -0.084 0.000 2.092 58 R HA 0.066 4.405 4.340 -0.001 0.000 0.231 58 R C 2.215 178.295 176.300 -0.367 0.000 1.119 58 R CA 1.441 57.401 56.100 -0.233 0.000 0.970 58 R CB -1.207 29.104 30.300 0.017 0.000 0.864 58 R HN 0.380 nan 8.270 nan 0.000 0.440 59 A N 0.593 123.228 122.820 -0.308 0.000 1.877 59 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 59 A C 2.390 179.747 177.584 -0.379 0.000 1.186 59 A CA 1.844 53.468 52.037 -0.687 0.000 0.620 59 A CB -0.291 18.110 19.000 -0.997 0.000 0.822 59 A HN 0.449 nan 8.150 nan 0.000 0.443 60 M N -0.596 118.837 119.600 -0.279 0.000 2.159 60 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 60 M C 1.999 178.203 176.300 -0.160 0.000 1.063 60 M CA 1.678 56.862 55.300 -0.193 0.000 1.110 60 M CB -1.402 31.111 32.600 -0.144 0.000 1.374 60 M HN 0.681 nan 8.290 nan 0.000 0.411 61 E N -0.397 119.661 120.200 -0.237 0.000 2.153 61 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 61 E C 0.954 177.463 176.600 -0.151 0.000 0.988 61 E CA 1.061 57.337 56.400 -0.206 0.000 0.811 61 E CB 0.098 29.579 29.700 -0.365 0.000 0.746 61 E HN 0.464 nan 8.360 nan 0.000 0.466 62 Y N -0.782 119.399 120.300 -0.198 0.000 2.471 62 Y HA 0.268 4.817 4.550 -0.002 0.000 0.286 62 Y C 1.484 177.311 175.900 -0.123 0.000 1.188 62 Y CA 0.494 58.416 58.100 -0.297 0.000 1.286 62 Y CB 0.649 38.922 38.460 -0.312 0.000 1.072 62 Y HN 0.220 nan 8.280 nan 0.000 0.517 63 G N -0.886 107.938 108.800 0.040 0.000 2.184 63 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.206 63 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.206 63 G C 0.473 175.327 174.900 -0.076 0.000 0.995 63 G CA -0.303 44.803 45.100 0.011 0.000 0.651 63 G HN 0.578 nan 8.290 nan 0.000 0.511 64 A N 0.286 123.020 122.820 -0.143 0.000 2.540 64 A HA 0.538 4.858 4.320 -0.001 0.000 0.239 64 A C 1.311 178.733 177.584 -0.270 0.000 1.061 64 A CA 1.493 53.395 52.037 -0.224 0.000 0.758 64 A CB 0.366 19.189 19.000 -0.294 0.000 0.991 64 A HN 0.669 nan 8.150 nan 0.000 0.502 65 E N 1.957 121.908 120.200 -0.414 0.000 2.077 65 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 65 E C 0.639 176.965 176.600 -0.457 0.000 0.989 65 E CA 1.893 57.987 56.400 -0.509 0.000 0.800 65 E CB 0.051 29.183 29.700 -0.946 0.000 0.746 65 E HN 0.820 nan 8.360 nan 0.000 0.452 66 N N -2.028 116.367 118.700 -0.508 0.000 2.710 66 N HA 0.510 5.249 4.740 -0.001 0.000 0.257 66 N C -2.055 173.294 175.510 -0.269 0.000 1.327 66 N CA -0.184 52.695 53.050 -0.285 0.000 0.861 66 N CB 1.415 39.815 38.487 -0.145 0.000 1.532 66 N HN 0.048 nan 8.380 nan 0.000 0.499 67 A N 1.906 124.591 122.820 -0.224 0.000 2.427 67 A HA 0.714 5.033 4.320 -0.001 0.000 0.298 67 A C -1.178 176.283 177.584 -0.205 0.000 1.036 67 A CA -0.530 51.360 52.037 -0.245 0.000 0.701 67 A CB 1.399 20.274 19.000 -0.209 0.000 1.250 67 A HN 0.692 nan 8.150 nan 0.000 0.412 68 R N 0.597 120.944 120.500 -0.255 0.000 2.744 68 R HA 0.623 4.962 4.340 -0.001 0.000 0.279 68 R C -1.710 174.578 176.300 -0.021 0.000 0.977 68 R CA -0.907 55.108 56.100 -0.141 0.000 0.906 68 R CB 2.323 32.513 30.300 -0.182 0.000 1.197 68 R HN 0.534 nan 8.270 nan 0.000 0.463 69 L N 3.568 124.807 121.223 0.027 0.000 2.294 69 L HA 0.442 4.782 4.340 -0.001 0.000 0.283 69 L C -1.120 175.780 176.870 0.050 0.000 1.015 69 L CA -0.432 54.443 54.840 0.057 0.000 0.831 69 L CB 1.160 43.249 42.059 0.050 0.000 1.217 69 L HN 0.481 nan 8.230 nan 0.000 0.420 70 I N 4.030 124.645 120.570 0.075 0.000 2.312 70 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 70 I C -0.107 176.014 176.117 0.006 0.000 1.008 70 I CA -0.450 60.893 61.300 0.072 0.000 1.226 70 I CB 1.115 39.198 38.000 0.139 0.000 1.371 70 I HN 0.569 nan 8.210 nan 0.000 0.468 71 D N 5.605 125.996 120.400 -0.015 0.000 2.339 71 D HA 0.155 4.794 4.640 -0.001 0.000 0.256 71 D C 0.197 176.483 176.300 -0.025 0.000 1.214 71 D CA -0.038 53.929 54.000 -0.055 0.000 0.877 71 D CB 0.801 41.575 40.800 -0.044 0.000 1.111 71 D HN 0.526 nan 8.370 nan 0.000 0.478 72 C N 4.188 123.466 119.300 -0.037 0.000 3.125 72 C HA 0.270 4.729 4.460 -0.001 0.000 0.284 72 C C 2.098 177.083 174.990 -0.008 0.000 1.386 72 C CA -0.495 58.521 59.018 -0.004 0.000 1.763 72 C CB -0.768 26.983 27.740 0.018 0.000 2.377 72 C HN 0.664 nan 8.230 nan 0.000 0.620 73 R N 2.051 122.535 120.500 -0.026 0.000 2.073 73 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 73 R C 2.176 178.476 176.300 0.001 0.000 1.134 73 R CA 1.582 57.673 56.100 -0.016 0.000 0.952 73 R CB -0.180 30.105 30.300 -0.024 0.000 0.850 73 R HN 0.531 nan 8.270 nan 0.000 0.433 74 K N 0.984 121.388 120.400 0.007 0.000 2.032 74 K HA -0.249 4.070 4.320 -0.001 0.000 0.209 74 K C 2.029 178.649 176.600 0.032 0.000 1.048 74 K CA 1.829 58.128 56.287 0.020 0.000 0.927 74 K CB 0.083 32.595 32.500 0.021 0.000 0.712 74 K HN 0.037 nan 8.250 nan 0.000 0.441 75 Q N 0.580 120.401 119.800 0.034 0.000 2.079 75 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 75 Q C 1.981 178.016 176.000 0.059 0.000 0.974 75 Q CA 1.264 57.099 55.803 0.054 0.000 0.840 75 Q CB -0.264 28.505 28.738 0.052 0.000 0.898 75 Q HN 0.298 nan 8.270 nan 0.000 0.430 76 L N -0.258 120.985 121.223 0.033 0.000 1.989 76 L HA -0.155 4.184 4.340 -0.001 0.000 0.211 76 L C 1.918 178.796 176.870 0.013 0.000 1.071 76 L CA 1.577 56.425 54.840 0.014 0.000 0.749 76 L CB -0.581 41.476 42.059 -0.002 0.000 0.890 76 L HN 0.075 nan 8.230 nan 0.000 0.431 77 V N 0.077 119.997 119.914 0.011 0.000 2.407 77 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 77 V C 2.792 178.908 176.094 0.037 0.000 1.055 77 V CA 1.502 63.804 62.300 0.004 0.000 1.049 77 V CB -1.361 30.454 31.823 -0.012 0.000 0.662 77 V HN 0.623 nan 8.190 nan 0.000 0.455 78 A N -0.318 122.543 122.820 0.068 0.000 1.902 78 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 78 A C 2.201 179.867 177.584 0.137 0.000 1.181 78 A CA 1.614 53.716 52.037 0.108 0.000 0.623 78 A CB -0.365 18.700 19.000 0.108 0.000 0.818 78 A HN 0.510 nan 8.150 nan 0.000 0.443 79 E N -0.355 119.934 120.200 0.149 0.000 2.107 79 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 79 E C 2.167 178.847 176.600 0.133 0.000 0.982 79 E CA 1.034 57.570 56.400 0.226 0.000 0.809 79 E CB -0.802 29.040 29.700 0.237 0.000 0.756 79 E HN 0.569 nan 8.360 nan 0.000 0.459 80 G N 1.332 110.159 108.800 0.045 0.000 2.418 80 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 80 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 80 G C 1.756 176.689 174.900 0.055 0.000 1.158 80 G CA 0.484 45.593 45.100 0.015 0.000 0.771 80 G HN 0.199 nan 8.290 nan 0.000 0.545 81 I N 1.296 121.897 120.570 0.051 0.000 2.315 81 I HA -0.142 4.028 4.170 -0.001 0.000 0.248 81 I C 3.244 179.410 176.117 0.081 0.000 1.117 81 I CA 0.846 62.172 61.300 0.043 0.000 1.404 81 I CB -0.114 37.898 38.000 0.020 0.000 1.071 81 I HN 0.245 nan 8.210 nan 0.000 0.419 82 A N 0.731 123.636 122.820 0.143 0.000 1.902 82 A HA -0.155 4.164 4.320 -0.001 0.000 0.217 82 A C 2.554 180.245 177.584 0.178 0.000 1.181 82 A CA 1.755 53.897 52.037 0.176 0.000 0.623 82 A CB -0.790 18.364 19.000 0.257 0.000 0.818 82 A HN 0.418 nan 8.150 nan 0.000 0.443 83 A N 0.054 122.983 122.820 0.182 0.000 1.908 83 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 83 A C 2.030 179.593 177.584 -0.036 0.000 1.181 83 A CA 1.652 53.697 52.037 0.014 0.000 0.627 83 A CB -0.500 18.457 19.000 -0.072 0.000 0.818 83 A HN 0.412 nan 8.150 nan 0.000 0.445 84 I N 0.022 120.681 120.570 0.149 0.000 2.179 84 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 84 I C 2.563 178.539 176.117 -0.236 0.000 1.088 84 I CA 1.643 63.036 61.300 0.155 0.000 1.357 84 I CB -1.589 36.450 38.000 0.065 0.000 1.051 84 I HN 0.501 nan 8.210 nan 0.000 0.409 85 Q N -0.494 119.136 119.800 -0.283 0.000 2.226 85 Q HA -0.179 4.160 4.340 -0.001 0.000 0.204 85 Q C 2.164 178.184 176.000 0.033 0.000 0.975 85 Q CA 1.498 57.068 55.803 -0.388 0.000 0.866 85 Q CB -0.098 28.613 28.738 -0.045 0.000 0.915 85 Q HN 0.518 nan 8.270 nan 0.000 0.440 86 C N -0.587 118.747 119.300 0.057 0.000 2.791 86 C HA 0.298 4.758 4.460 -0.001 0.000 0.270 86 C C 1.416 176.336 174.990 -0.117 0.000 1.257 86 C CA -0.021 59.045 59.018 0.080 0.000 1.699 86 C CB -0.681 27.070 27.740 0.020 0.000 1.904 86 C HN 0.722 nan 8.230 nan 0.000 0.603 87 G N 1.521 110.285 108.800 -0.060 0.000 2.341 87 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.292 87 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.292 87 G C 0.376 174.903 174.900 -0.622 0.000 1.021 87 G CA 0.408 45.424 45.100 -0.139 0.000 0.905 87 G HN 0.949 nan 8.290 nan 0.000 0.508 88 A N -0.088 122.125 122.820 -1.012 0.000 3.004 88 A HA 0.596 4.916 4.320 -0.001 0.000 0.252 88 A C 0.125 177.154 177.584 -0.925 0.000 1.802 88 A CA 0.069 51.649 52.037 -0.761 0.000 1.424 88 A CB -0.655 18.095 19.000 -0.417 0.000 1.005 88 A HN 0.728 nan 8.150 nan 0.000 0.631 89 F N 0.577 120.496 119.950 -0.052 0.000 2.539 89 F HA 0.361 4.887 4.527 -0.001 0.000 0.328 89 F C 1.114 176.907 175.800 -0.011 0.000 1.148 89 F CA -0.939 57.001 58.000 -0.100 0.000 0.940 89 F CB 1.405 40.225 39.000 -0.300 0.000 1.194 89 F HN 0.498 nan 8.300 nan 0.000 0.438 90 H N -0.352 118.704 119.070 -0.023 0.000 2.729 90 H HA 0.273 4.828 4.556 -0.001 0.000 0.263 90 H C -0.522 174.777 175.328 -0.049 0.000 0.961 90 H CA -0.135 55.885 56.048 -0.047 0.000 1.217 90 H CB 0.069 29.783 29.762 -0.079 0.000 1.447 90 H HN 0.294 nan 8.280 nan 0.000 0.496 91 N N 2.844 121.182 118.700 -0.603 0.000 2.415 91 N HA 0.157 4.896 4.740 -0.001 0.000 0.246 91 N C -0.344 175.065 175.510 -0.169 0.000 1.078 91 N CA 0.287 53.090 53.050 -0.412 0.000 0.942 91 N CB 1.272 39.537 38.487 -0.370 0.000 1.140 91 N HN 0.559 nan 8.380 nan 0.000 0.501 92 T N -1.445 113.034 114.554 -0.126 0.000 2.900 92 T HA 0.641 4.990 4.350 -0.001 0.000 0.295 92 T C -0.389 174.276 174.700 -0.059 0.000 1.044 92 T CA -0.710 61.342 62.100 -0.080 0.000 0.995 92 T CB 1.788 70.623 68.868 -0.054 0.000 1.072 92 T HN 0.120 nan 8.240 nan 0.000 0.473 93 T N 1.534 116.064 114.554 -0.041 0.000 2.965 93 T HA 0.620 4.969 4.350 -0.001 0.000 0.306 93 T C 0.943 175.633 174.700 -0.018 0.000 0.991 93 T CA 0.014 62.094 62.100 -0.034 0.000 1.001 93 T CB 0.813 69.658 68.868 -0.037 0.000 0.984 93 T HN 1.641 nan 8.240 nan 0.000 0.446 94 G N 1.894 110.684 108.800 -0.016 0.000 2.305 94 G HA2 -0.013 3.946 3.960 -0.001 0.000 0.287 94 G HA3 -0.013 3.946 3.960 -0.001 0.000 0.287 94 G C 1.230 176.133 174.900 0.005 0.000 1.036 94 G CA 0.855 45.951 45.100 -0.006 0.000 0.887 94 G HN 1.866 nan 8.290 nan 0.000 0.505 95 G N -1.497 107.305 108.800 0.004 0.000 2.363 95 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.238 95 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.238 95 G C 0.629 175.548 174.900 0.033 0.000 1.062 95 G CA 0.371 45.487 45.100 0.026 0.000 0.629 95 G HN 1.342 nan 8.290 nan 0.000 0.514 96 L N 2.553 123.789 121.223 0.022 0.000 2.462 96 L HA 0.373 4.713 4.340 -0.001 0.000 0.272 96 L C 0.543 177.380 176.870 -0.055 0.000 1.166 96 L CA 0.292 55.143 54.840 0.018 0.000 0.880 96 L CB 0.775 42.855 42.059 0.036 0.000 1.142 96 L HN 0.217 nan 8.230 nan 0.000 0.473 97 T N 2.343 116.796 114.554 -0.169 0.000 2.867 97 T HA 0.257 4.606 4.350 -0.001 0.000 0.282 97 T C -0.656 173.733 174.700 -0.518 0.000 1.000 97 T CA -0.314 61.530 62.100 -0.427 0.000 1.042 97 T CB 1.247 69.629 68.868 -0.811 0.000 0.973 97 T HN 0.246 nan 8.240 nan 0.000 0.465 98 Y N 2.268 122.264 120.300 -0.507 0.000 2.341 98 Y HA 0.397 4.946 4.550 -0.001 0.000 0.340 98 Y C -0.394 175.154 175.900 -0.588 0.000 0.997 98 Y CA -2.087 55.781 58.100 -0.387 0.000 1.149 98 Y CB 0.113 38.425 38.460 -0.246 0.000 1.171 98 Y HN 0.647 nan 8.280 nan 0.000 0.494 99 F N 4.282 123.889 119.950 -0.572 0.000 2.695 99 F HA 0.145 4.671 4.527 -0.001 0.000 0.301 99 F C 0.831 176.242 175.800 -0.649 0.000 1.182 99 F CA 0.174 57.680 58.000 -0.823 0.000 1.412 99 F CB -0.783 37.738 39.000 -0.799 0.000 1.056 99 F HN 0.683 nan 8.300 nan 0.000 0.522 100 N N -0.089 117.848 118.700 -1.272 0.000 2.710 100 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 100 N C 1.316 176.524 175.510 -0.503 0.000 1.059 100 N CA 0.488 52.978 53.050 -0.934 0.000 0.720 100 N CB -0.743 37.554 38.487 -0.316 0.000 0.983 100 N HN 0.495 nan 8.380 nan 0.000 0.544 101 T N -5.500 108.797 114.554 -0.428 0.000 2.821 101 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 101 T C 1.792 176.414 174.700 -0.130 0.000 1.046 101 T CA 1.740 63.732 62.100 -0.179 0.000 1.139 101 T CB -0.183 68.640 68.868 -0.074 0.000 0.871 101 T HN 0.174 nan 8.240 nan 0.000 0.454 102 T N 2.820 117.336 114.554 -0.064 0.000 2.777 102 T HA 0.046 4.395 4.350 -0.001 0.000 0.266 102 T C -0.550 174.054 174.700 -0.160 0.000 1.040 102 T CA 1.180 63.239 62.100 -0.069 0.000 1.141 102 T CB -1.131 67.727 68.868 -0.017 0.000 0.868 102 T HN 0.368 nan 8.240 nan 0.000 0.444 103 P HA -0.005 nan 4.420 nan 0.000 0.216 103 P C 1.437 178.528 177.300 -0.348 0.000 1.150 103 P CA 0.922 63.865 63.100 -0.261 0.000 0.837 103 P CB -0.137 31.415 31.700 -0.246 0.000 0.786 104 L N -1.523 119.473 121.223 -0.379 0.000 2.093 104 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 104 L C 2.618 179.317 176.870 -0.284 0.000 1.085 104 L CA 1.703 56.284 54.840 -0.431 0.000 0.755 104 L CB -1.478 40.361 42.059 -0.367 0.000 0.904 104 L HN 0.066 nan 8.230 nan 0.000 0.435 105 G N -0.322 108.359 108.800 -0.199 0.000 2.418 105 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 105 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 105 G C 1.670 176.477 174.900 -0.154 0.000 1.158 105 G CA 0.280 45.308 45.100 -0.121 0.000 0.771 105 G HN 0.150 nan 8.290 nan 0.000 0.545 106 R N 0.966 121.308 120.500 -0.265 0.000 2.092 106 R HA 0.120 4.459 4.340 -0.001 0.000 0.231 106 R C 2.861 178.858 176.300 -0.504 0.000 1.119 106 R CA 1.138 56.998 56.100 -0.400 0.000 0.970 106 R CB -1.384 28.611 30.300 -0.509 0.000 0.864 106 R HN 0.339 nan 8.270 nan 0.000 0.440 107 A N 0.621 123.014 122.820 -0.711 0.000 1.902 107 A HA -0.107 4.212 4.320 -0.001 0.000 0.217 107 A C 2.456 179.788 177.584 -0.420 0.000 1.181 107 A CA 1.722 53.039 52.037 -1.201 0.000 0.623 107 A CB -0.526 17.989 19.000 -0.808 0.000 0.818 107 A HN 0.103 nan 8.150 nan 0.000 0.443 108 V N -0.729 119.080 119.914 -0.175 0.000 2.407 108 V HA -0.157 3.963 4.120 -0.001 0.000 0.245 108 V C 2.721 178.829 176.094 0.023 0.000 1.041 108 V CA 2.306 64.600 62.300 -0.010 0.000 1.040 108 V CB -1.059 30.770 31.823 0.011 0.000 0.671 108 V HN 0.589 nan 8.190 nan 0.000 0.455 109 T N 0.457 115.040 114.554 0.048 0.000 2.701 109 T HA -0.099 4.250 4.350 -0.001 0.000 0.263 109 T C 1.942 176.815 174.700 0.288 0.000 1.040 109 T CA 1.594 63.815 62.100 0.201 0.000 1.147 109 T CB -0.709 68.355 68.868 0.327 0.000 0.865 109 T HN 0.590 nan 8.240 nan 0.000 0.426 110 G N 1.454 110.424 108.800 0.284 0.000 2.442 110 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.219 110 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.219 110 G C 1.844 176.823 174.900 0.133 0.000 1.141 110 G CA 1.790 47.080 45.100 0.317 0.000 0.763 110 G HN 0.627 nan 8.290 nan 0.000 0.554 111 T N -1.653 112.951 114.554 0.083 0.000 2.852 111 T HA 0.100 4.449 4.350 -0.001 0.000 0.256 111 T C 2.476 177.196 174.700 0.034 0.000 1.038 111 T CA 0.987 63.115 62.100 0.046 0.000 1.141 111 T CB -0.221 68.652 68.868 0.009 0.000 0.869 111 T HN 0.196 nan 8.240 nan 0.000 0.439 112 M N 0.753 120.386 119.600 0.056 0.000 2.132 112 M HA 0.164 4.643 4.480 -0.001 0.000 0.263 112 M C 2.407 178.760 176.300 0.088 0.000 1.065 112 M CA 1.372 56.709 55.300 0.061 0.000 1.122 112 M CB -0.555 32.084 32.600 0.065 0.000 1.365 112 M HN 0.185 nan 8.290 nan 0.000 0.411 113 L N -0.698 120.611 121.223 0.143 0.000 2.093 113 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 113 L C 2.401 179.306 176.870 0.057 0.000 1.085 113 L CA 0.794 55.727 54.840 0.155 0.000 0.755 113 L CB -0.628 41.599 42.059 0.280 0.000 0.904 113 L HN 0.139 nan 8.230 nan 0.000 0.435 114 V N 0.134 120.102 119.914 0.091 0.000 2.427 114 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 114 V C 2.726 178.797 176.094 -0.038 0.000 1.051 114 V CA 1.643 63.948 62.300 0.008 0.000 1.048 114 V CB -0.602 31.149 31.823 -0.119 0.000 0.666 114 V HN 0.453 nan 8.190 nan 0.000 0.456 115 A N -0.041 122.768 122.820 -0.018 0.000 1.930 115 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 115 A C 2.413 179.994 177.584 -0.006 0.000 1.175 115 A CA 1.895 53.922 52.037 -0.017 0.000 0.627 115 A CB -0.648 18.347 19.000 -0.009 0.000 0.815 115 A HN 0.546 nan 8.150 nan 0.000 0.443 116 A N -0.359 122.466 122.820 0.009 0.000 1.902 116 A HA -0.111 4.208 4.320 -0.001 0.000 0.217 116 A C 2.240 179.840 177.584 0.027 0.000 1.181 116 A CA 1.778 53.859 52.037 0.072 0.000 0.623 116 A CB -0.551 18.559 19.000 0.184 0.000 0.818 116 A HN 0.529 nan 8.150 nan 0.000 0.443 117 M N -1.017 118.439 119.600 -0.241 0.000 2.159 117 M HA -0.157 4.322 4.480 -0.001 0.000 0.263 117 M C 2.189 178.438 176.300 -0.086 0.000 1.063 117 M CA 1.976 57.094 55.300 -0.303 0.000 1.110 117 M CB -0.306 32.047 32.600 -0.411 0.000 1.374 117 M HN 0.381 nan 8.290 nan 0.000 0.411 118 K N 1.089 121.453 120.400 -0.060 0.000 2.044 118 K HA -0.200 4.119 4.320 -0.001 0.000 0.210 118 K C 1.612 178.206 176.600 -0.010 0.000 1.049 118 K CA 1.787 58.054 56.287 -0.033 0.000 0.927 118 K CB -0.132 32.351 32.500 -0.027 0.000 0.713 118 K HN 0.341 nan 8.250 nan 0.000 0.443 119 E N -0.044 120.165 120.200 0.015 0.000 2.130 119 E HA -0.181 4.168 4.350 -0.001 0.000 0.196 119 E C 0.612 177.236 176.600 0.041 0.000 0.998 119 E CA 1.416 57.838 56.400 0.035 0.000 0.806 119 E CB -0.079 29.659 29.700 0.063 0.000 0.738 119 E HN 0.446 nan 8.360 nan 0.000 0.459 120 D N -0.754 119.678 120.400 0.054 0.000 2.336 120 D HA 0.090 4.729 4.640 -0.001 0.000 0.228 120 D C 0.745 177.017 176.300 -0.046 0.000 1.120 120 D CA 0.521 54.544 54.000 0.039 0.000 0.839 120 D CB 0.470 41.337 40.800 0.113 0.000 0.932 120 D HN 0.246 nan 8.370 nan 0.000 0.509 121 G N 0.747 109.523 108.800 -0.041 0.000 2.283 121 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.280 121 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.280 121 G C 0.272 175.107 174.900 -0.109 0.000 1.029 121 G CA 0.123 45.188 45.100 -0.058 0.000 0.840 121 G HN 0.317 nan 8.290 nan 0.000 0.505 122 V N 0.742 120.572 119.914 -0.139 0.000 2.350 122 V HA 0.378 4.498 4.120 -0.001 0.000 0.276 122 V C 0.486 176.536 176.094 -0.074 0.000 1.028 122 V CA -0.710 61.487 62.300 -0.172 0.000 0.860 122 V CB 1.580 33.252 31.823 -0.251 0.000 0.990 122 V HN 0.317 nan 8.190 nan 0.000 0.453 123 N N 4.756 123.435 118.700 -0.036 0.000 2.282 123 N HA 0.397 5.136 4.740 -0.001 0.000 0.240 123 N C -0.457 175.083 175.510 0.049 0.000 1.182 123 N CA 0.158 53.209 53.050 0.003 0.000 0.874 123 N CB 1.119 39.603 38.487 -0.006 0.000 1.126 123 N HN 0.545 nan 8.380 nan 0.000 0.516 124 I N 0.052 120.669 120.570 0.079 0.000 2.499 124 I HA 0.332 4.501 4.170 -0.001 0.000 0.288 124 I C -1.094 175.154 176.117 0.218 0.000 1.048 124 I CA -0.797 60.590 61.300 0.145 0.000 1.062 124 I CB 2.000 40.069 38.000 0.115 0.000 1.238 124 I HN -0.074 nan 8.210 nan 0.000 0.426 125 W N 5.219 126.551 121.300 0.054 0.000 2.706 125 W HA 0.770 5.429 4.660 -0.002 0.000 0.346 125 W C -0.314 176.262 176.519 0.095 0.000 1.071 125 W CA -0.293 57.080 57.345 0.048 0.000 1.206 125 W CB 2.199 31.661 29.460 0.004 0.000 1.413 125 W HN 0.477 nan 8.180 nan 0.000 0.542 126 G N 3.216 111.744 108.800 -0.453 0.000 2.728 126 G HA2 0.430 4.389 3.960 -0.001 0.000 0.294 126 G HA3 0.430 4.389 3.960 -0.001 0.000 0.294 126 G C -2.151 172.369 174.900 -0.632 0.000 1.398 126 G CA -0.742 44.185 45.100 -0.288 0.000 1.183 126 G HN 0.522 nan 8.290 nan 0.000 0.578 127 D N -0.322 119.812 120.400 -0.444 0.000 2.523 127 D HA 0.552 5.192 4.640 -0.001 0.000 0.236 127 D C 1.103 177.095 176.300 -0.513 0.000 1.094 127 D CA -0.315 53.353 54.000 -0.552 0.000 0.942 127 D CB 1.532 41.883 40.800 -0.748 0.000 1.447 127 D HN 0.446 nan 8.370 nan 0.000 0.479 128 G N -0.383 107.873 108.800 -0.906 0.000 2.956 128 G HA2 0.074 4.033 3.960 -0.001 0.000 0.207 128 G HA3 0.074 4.033 3.960 -0.001 0.000 0.207 128 G C 0.468 175.069 174.900 -0.499 0.000 1.162 128 G CA 0.213 44.596 45.100 -1.196 0.000 0.796 128 G HN 0.650 nan 8.290 nan 0.000 0.527 129 S N 0.557 116.153 115.700 -0.174 0.000 2.560 129 S HA 0.336 4.806 4.470 -0.001 0.000 0.284 129 S C 0.676 175.287 174.600 0.018 0.000 1.327 129 S CA 0.115 58.318 58.200 0.005 0.000 1.055 129 S CB 0.903 64.226 63.200 0.205 0.000 0.868 129 S HN 0.439 nan 8.310 nan 0.000 0.506 130 T N 0.178 114.739 114.554 0.011 0.000 2.828 130 T HA 0.235 4.584 4.350 -0.001 0.000 0.290 130 T C 0.787 175.526 174.700 0.064 0.000 1.019 130 T CA -0.246 61.880 62.100 0.043 0.000 1.031 130 T CB 0.077 68.916 68.868 -0.049 0.000 1.001 130 T HN 0.875 nan 8.240 nan 0.000 0.531 131 Y N -0.294 120.022 120.300 0.026 0.000 2.578 131 Y HA 0.362 4.911 4.550 -0.001 0.000 0.297 131 Y C 1.795 177.701 175.900 0.009 0.000 1.176 131 Y CA 0.006 58.117 58.100 0.018 0.000 1.315 131 Y CB -0.398 38.072 38.460 0.017 0.000 1.031 131 Y HN 0.562 nan 8.280 nan 0.000 0.524 132 K N 0.556 120.630 120.400 -0.544 0.000 2.354 132 K HA 0.261 4.581 4.320 -0.001 0.000 0.194 132 K C 1.206 177.692 176.600 -0.191 0.000 1.045 132 K CA 0.369 56.385 56.287 -0.452 0.000 1.026 132 K CB 0.555 32.735 32.500 -0.533 0.000 0.866 132 K HN 0.417 nan 8.250 nan 0.000 0.530 133 G N 0.330 109.057 108.800 -0.123 0.000 2.702 133 G HA2 0.062 4.021 3.960 -0.001 0.000 0.254 133 G HA3 0.062 4.021 3.960 -0.001 0.000 0.254 133 G C 0.193 175.064 174.900 -0.049 0.000 1.380 133 G CA -0.469 44.590 45.100 -0.068 0.000 1.042 133 G HN -0.049 nan 8.290 nan 0.000 0.557 134 N N -0.066 118.592 118.700 -0.069 0.000 2.336 134 N HA -0.049 4.690 4.740 -0.001 0.000 0.177 134 N C 1.412 176.864 175.510 -0.097 0.000 1.018 134 N CA 0.542 53.523 53.050 -0.114 0.000 0.878 134 N CB 0.094 38.417 38.487 -0.275 0.000 0.997 134 N HN 0.391 nan 8.380 nan 0.000 0.433 135 D N 1.877 122.236 120.400 -0.068 0.000 2.123 135 D HA -0.137 4.502 4.640 -0.001 0.000 0.196 135 D C 1.923 178.313 176.300 0.150 0.000 0.992 135 D CA 0.424 54.408 54.000 -0.027 0.000 0.833 135 D CB -0.186 40.645 40.800 0.052 0.000 0.954 135 D HN 0.261 nan 8.370 nan 0.000 0.455 136 I N 0.805 121.483 120.570 0.180 0.000 2.264 136 I HA -0.288 3.881 4.170 -0.001 0.000 0.248 136 I C 2.178 178.418 176.117 0.205 0.000 1.111 136 I CA 1.537 62.986 61.300 0.249 0.000 1.382 136 I CB 0.088 38.185 38.000 0.161 0.000 1.060 136 I HN -0.049 nan 8.210 nan 0.000 0.418 137 E N 0.398 120.646 120.200 0.080 0.000 2.170 137 E HA -0.167 4.182 4.350 -0.001 0.000 0.191 137 E C 2.305 178.922 176.600 0.029 0.000 0.981 137 E CA 0.362 56.785 56.400 0.037 0.000 0.830 137 E CB 0.084 29.763 29.700 -0.036 0.000 0.775 137 E HN 0.439 nan 8.360 nan 0.000 0.470 138 R N -0.447 120.032 120.500 -0.035 0.000 2.062 138 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 138 R C 2.184 178.491 176.300 0.012 0.000 1.136 138 R CA 1.652 57.688 56.100 -0.107 0.000 0.948 138 R CB -0.377 29.837 30.300 -0.143 0.000 0.845 138 R HN 0.207 nan 8.270 nan 0.000 0.430 139 F N -0.604 119.415 119.950 0.115 0.000 2.126 139 F HA -0.287 4.239 4.527 -0.001 0.000 0.299 139 F C 2.335 178.032 175.800 -0.171 0.000 1.096 139 F CA 1.199 59.196 58.000 -0.006 0.000 1.255 139 F CB -0.401 38.643 39.000 0.073 0.000 0.997 139 F HN 0.066 nan 8.300 nan 0.000 0.479 140 Y N 0.981 121.297 120.300 0.027 0.000 2.081 140 Y HA -0.310 4.240 4.550 -0.001 0.000 0.280 140 Y C 2.729 178.561 175.900 -0.113 0.000 1.163 140 Y CA 2.017 60.084 58.100 -0.055 0.000 1.135 140 Y CB -0.475 37.985 38.460 0.000 0.000 0.970 140 Y HN -0.124 nan 8.280 nan 0.000 0.498 141 R N -1.164 119.337 120.500 0.003 0.000 2.066 141 R HA -0.202 4.137 4.340 -0.001 0.000 0.232 141 R C 2.222 178.390 176.300 -0.220 0.000 1.131 141 R CA 2.037 58.039 56.100 -0.163 0.000 0.955 141 R CB -0.756 29.387 30.300 -0.260 0.000 0.851 141 R HN 0.495 nan 8.270 nan 0.000 0.432 142 Y N -0.588 119.690 120.300 -0.036 0.000 2.224 142 Y HA -0.111 4.438 4.550 -0.002 0.000 0.289 142 Y C 2.440 178.267 175.900 -0.122 0.000 1.146 142 Y CA 0.899 58.992 58.100 -0.013 0.000 1.182 142 Y CB -0.405 38.077 38.460 0.035 0.000 0.983 142 Y HN 0.305 nan 8.280 nan 0.000 0.524 143 G N 0.100 108.821 108.800 -0.132 0.000 2.433 143 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.216 143 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.216 143 G C 1.513 176.263 174.900 -0.251 0.000 1.186 143 G CA 0.692 45.596 45.100 -0.326 0.000 0.779 143 G HN 0.169 nan 8.290 nan 0.000 0.543 144 L N -0.026 121.019 121.223 -0.296 0.000 2.131 144 L HA 0.043 4.382 4.340 -0.001 0.000 0.210 144 L C 2.822 179.606 176.870 -0.144 0.000 1.092 144 L CA 0.942 55.631 54.840 -0.252 0.000 0.759 144 L CB -1.040 40.811 42.059 -0.346 0.000 0.903 144 L HN 0.137 nan 8.230 nan 0.000 0.435 145 L N -0.532 120.630 121.223 -0.101 0.000 2.046 145 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 145 L C 2.451 179.293 176.870 -0.046 0.000 1.077 145 L CA 1.848 56.662 54.840 -0.042 0.000 0.747 145 L CB -0.932 41.145 42.059 0.031 0.000 0.896 145 L HN 0.205 nan 8.230 nan 0.000 0.432 146 T N -0.974 113.550 114.554 -0.050 0.000 2.942 146 T HA -0.042 4.307 4.350 -0.001 0.000 0.265 146 T C 0.788 175.449 174.700 -0.066 0.000 1.062 146 T CA 0.771 62.837 62.100 -0.058 0.000 1.139 146 T CB -0.160 68.676 68.868 -0.053 0.000 0.883 146 T HN 0.136 nan 8.240 nan 0.000 0.468 147 N N 0.210 118.860 118.700 -0.083 0.000 2.576 147 N HA 0.478 5.217 4.740 -0.001 0.000 0.269 147 N C 0.515 175.977 175.510 -0.080 0.000 1.058 147 N CA -0.166 52.840 53.050 -0.074 0.000 0.860 147 N CB 1.266 39.709 38.487 -0.073 0.000 1.249 147 N HN 0.035 nan 8.380 nan 0.000 0.525 148 A N 2.833 125.615 122.820 -0.063 0.000 1.978 148 A HA -0.104 4.215 4.320 -0.001 0.000 0.220 148 A C 1.235 178.787 177.584 -0.053 0.000 1.170 148 A CA 1.296 53.298 52.037 -0.059 0.000 0.636 148 A CB -0.058 18.917 19.000 -0.042 0.000 0.810 148 A HN 0.643 nan 8.150 nan 0.000 0.448 149 E N -0.754 119.420 120.200 -0.043 0.000 2.465 149 E HA 0.136 4.485 4.350 -0.001 0.000 0.191 149 E C 0.067 176.651 176.600 -0.027 0.000 1.053 149 E CA -0.388 55.994 56.400 -0.029 0.000 0.869 149 E CB -0.360 29.328 29.700 -0.020 0.000 0.977 149 E HN 0.480 nan 8.360 nan 0.000 0.483 150 L N 1.776 122.970 121.223 -0.048 0.000 2.485 150 L HA -0.030 4.309 4.340 -0.001 0.000 0.275 150 L C 0.028 176.890 176.870 -0.014 0.000 1.207 150 L CA 0.761 55.579 54.840 -0.036 0.000 0.855 150 L CB 0.389 42.391 42.059 -0.094 0.000 1.114 150 L HN -0.071 nan 8.230 nan 0.000 0.485 151 Q N 3.503 123.333 119.800 0.049 0.000 2.387 151 Q HA 0.565 4.904 4.340 -0.001 0.000 0.273 151 Q C -1.450 174.652 176.000 0.171 0.000 1.089 151 Q CA -0.952 54.905 55.803 0.090 0.000 0.824 151 Q CB 2.582 31.374 28.738 0.089 0.000 1.367 151 Q HN 0.470 nan 8.270 nan 0.000 0.443 152 I N 1.631 122.330 120.570 0.215 0.000 2.433 152 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 152 I C -1.260 175.048 176.117 0.320 0.000 1.001 152 I CA -0.572 60.914 61.300 0.310 0.000 1.119 152 I CB 1.229 39.439 38.000 0.350 0.000 1.289 152 I HN 0.451 nan 8.210 nan 0.000 0.438 153 Y N 5.662 126.067 120.300 0.176 0.000 2.331 153 Y HA 0.552 5.101 4.550 -0.000 0.000 0.326 153 Y C -1.078 174.870 175.900 0.081 0.000 1.020 153 Y CA -1.109 57.050 58.100 0.099 0.000 1.136 153 Y CB 1.436 39.930 38.460 0.057 0.000 1.157 153 Y HN 0.488 nan 8.280 nan 0.000 0.444 154 K N 8.913 128.938 120.400 -0.626 0.000 2.473 154 K HA 0.285 4.604 4.320 -0.001 0.000 0.246 154 K C -2.111 173.932 176.600 -0.929 0.000 1.011 154 K CA -1.947 54.067 56.287 -0.455 0.000 0.984 154 K CB 1.479 33.993 32.500 0.023 0.000 1.250 154 K HN 0.395 nan 8.250 nan 0.000 0.454 155 P HA -0.217 nan 4.420 nan 0.000 0.217 155 P C 0.478 176.992 177.300 -1.310 0.000 1.148 155 P CA 1.356 63.620 63.100 -1.393 0.000 0.828 155 P CB 0.070 30.826 31.700 -1.573 0.000 0.783 156 W N -0.745 120.099 121.300 -0.759 0.000 2.538 156 W HA 0.018 4.678 4.660 -0.000 0.000 0.254 156 W C 1.326 177.777 176.519 -0.114 0.000 1.249 156 W CA 0.159 57.292 57.345 -0.354 0.000 1.253 156 W CB -0.497 28.839 29.460 -0.207 0.000 1.130 156 W HN -0.024 nan 8.180 nan 0.000 0.618 157 L N -0.286 120.925 121.223 -0.020 0.000 2.766 157 L HA 0.149 4.488 4.340 -0.001 0.000 0.242 157 L C 0.284 177.134 176.870 -0.033 0.000 1.136 157 L CA 0.668 55.505 54.840 -0.005 0.000 0.933 157 L CB -0.872 41.184 42.059 -0.006 0.000 1.241 157 L HN -0.226 nan 8.230 nan 0.000 0.522 158 D N 0.902 121.278 120.400 -0.040 0.000 2.325 158 D HA 0.019 4.658 4.640 -0.001 0.000 0.251 158 D C 1.438 177.836 176.300 0.164 0.000 1.196 158 D CA 0.264 54.335 54.000 0.118 0.000 0.866 158 D CB 1.853 42.804 40.800 0.251 0.000 1.101 158 D HN 0.204 nan 8.370 nan 0.000 0.476 159 T N 1.396 116.071 114.554 0.201 0.000 2.737 159 T HA -0.243 4.107 4.350 -0.001 0.000 0.269 159 T C 1.144 175.918 174.700 0.123 0.000 1.040 159 T CA 1.202 63.387 62.100 0.143 0.000 1.142 159 T CB -0.030 68.938 68.868 0.168 0.000 0.861 159 T HN 0.321 nan 8.240 nan 0.000 0.456 160 D N 0.563 121.088 120.400 0.208 0.000 2.104 160 D HA -0.031 4.608 4.640 -0.001 0.000 0.194 160 D C 1.609 178.001 176.300 0.154 0.000 0.994 160 D CA 0.890 55.020 54.000 0.216 0.000 0.830 160 D CB -0.627 40.382 40.800 0.348 0.000 0.959 160 D HN 0.463 nan 8.370 nan 0.000 0.452 161 F N 1.257 121.081 119.950 -0.210 0.000 2.075 161 F HA -0.174 4.352 4.527 -0.002 0.000 0.297 161 F C 2.172 177.658 175.800 -0.523 0.000 1.113 161 F CA 0.853 58.327 58.000 -0.877 0.000 1.218 161 F CB -0.422 37.878 39.000 -1.166 0.000 0.984 161 F HN -0.126 nan 8.300 nan 0.000 0.472 162 I N 0.935 121.347 120.570 -0.263 0.000 2.286 162 I HA -0.271 3.898 4.170 -0.001 0.000 0.248 162 I C 1.864 177.836 176.117 -0.241 0.000 1.115 162 I CA 1.707 62.853 61.300 -0.257 0.000 1.392 162 I CB -0.948 37.021 38.000 -0.051 0.000 1.065 162 I HN 0.114 nan 8.210 nan 0.000 0.418 163 D N 0.685 120.995 120.400 -0.150 0.000 2.092 163 D HA -0.198 4.441 4.640 -0.001 0.000 0.193 163 D C 2.140 178.352 176.300 -0.147 0.000 0.994 163 D CA 1.788 55.729 54.000 -0.099 0.000 0.828 163 D CB -0.196 40.584 40.800 -0.032 0.000 0.963 163 D HN 0.544 nan 8.370 nan 0.000 0.450 164 E N -0.112 119.965 120.200 -0.204 0.000 2.008 164 E HA 0.003 4.352 4.350 -0.001 0.000 0.191 164 E C 0.581 176.952 176.600 -0.381 0.000 0.986 164 E CA 0.427 56.695 56.400 -0.221 0.000 0.807 164 E CB 0.045 29.666 29.700 -0.132 0.000 0.766 164 E HN 0.202 nan 8.360 nan 0.000 0.450 165 L N 1.858 122.639 121.223 -0.737 0.000 2.352 165 L HA 0.250 4.589 4.340 -0.001 0.000 0.272 165 L C 1.077 177.592 176.870 -0.590 0.000 1.109 165 L CA -0.777 53.589 54.840 -0.790 0.000 0.952 165 L CB 0.910 42.168 42.059 -1.335 0.000 1.314 165 L HN 0.183 nan 8.230 nan 0.000 0.427 166 G N 2.218 110.837 108.800 -0.303 0.000 2.752 166 G HA2 0.110 4.070 3.960 -0.001 0.000 0.209 166 G HA3 0.110 4.070 3.960 -0.001 0.000 0.209 166 G C 0.662 175.503 174.900 -0.099 0.000 1.392 166 G CA 0.648 45.647 45.100 -0.167 0.000 0.873 166 G HN 0.598 nan 8.290 nan 0.000 0.586 167 G N -1.780 106.998 108.800 -0.037 0.000 2.671 167 G HA2 0.429 4.389 3.960 -0.001 0.000 0.275 167 G HA3 0.429 4.389 3.960 -0.001 0.000 0.275 167 G C 0.881 175.801 174.900 0.033 0.000 1.368 167 G CA -0.386 44.723 45.100 0.014 0.000 1.044 167 G HN 0.304 nan 8.290 nan 0.000 0.543 168 R N -1.539 119.002 120.500 0.069 0.000 2.105 168 R HA -0.143 4.196 4.340 -0.001 0.000 0.239 168 R C 2.190 178.563 176.300 0.123 0.000 1.135 168 R CA 1.751 57.905 56.100 0.091 0.000 0.967 168 R CB -0.395 29.963 30.300 0.097 0.000 0.861 168 R HN 0.691 nan 8.270 nan 0.000 0.442 169 H N 1.014 120.105 119.070 0.034 0.000 2.326 169 H HA -0.080 4.476 4.556 -0.001 0.000 0.301 169 H C 1.613 176.966 175.328 0.041 0.000 1.081 169 H CA 1.743 57.817 56.048 0.043 0.000 1.334 169 H CB 0.147 29.927 29.762 0.029 0.000 1.385 169 H HN 0.084 nan 8.280 nan 0.000 0.504 170 E N -0.204 119.992 120.200 -0.006 0.000 2.110 170 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 170 E C 2.325 178.892 176.600 -0.055 0.000 0.988 170 E CA 1.422 57.777 56.400 -0.075 0.000 0.804 170 E CB -0.187 29.464 29.700 -0.082 0.000 0.745 170 E HN 0.566 nan 8.360 nan 0.000 0.458 171 M N 0.174 119.750 119.600 -0.039 0.000 2.132 171 M HA -0.128 4.351 4.480 -0.001 0.000 0.263 171 M C 2.375 178.704 176.300 0.047 0.000 1.065 171 M CA 1.657 56.962 55.300 0.007 0.000 1.122 171 M CB -0.424 32.176 32.600 0.000 0.000 1.365 171 M HN 0.164 nan 8.290 nan 0.000 0.411 172 S N 0.384 116.102 115.700 0.029 0.000 2.382 172 S HA -0.139 4.331 4.470 -0.001 0.000 0.228 172 S C 1.606 176.238 174.600 0.053 0.000 1.027 172 S CA 1.244 59.495 58.200 0.085 0.000 0.991 172 S CB -0.570 62.744 63.200 0.190 0.000 0.823 172 S HN 0.515 nan 8.310 nan 0.000 0.469 173 E N 0.071 120.248 120.200 -0.039 0.000 2.150 173 E HA -0.030 4.319 4.350 -0.001 0.000 0.193 173 E C 1.677 178.306 176.600 0.049 0.000 0.985 173 E CA 0.943 57.316 56.400 -0.044 0.000 0.814 173 E CB -0.270 29.339 29.700 -0.152 0.000 0.752 173 E HN 0.660 nan 8.360 nan 0.000 0.466 174 F N 1.490 121.398 119.950 -0.070 0.000 2.146 174 F HA -0.184 4.342 4.527 -0.002 0.000 0.298 174 F C 2.093 177.890 175.800 -0.005 0.000 1.096 174 F CA 1.165 59.145 58.000 -0.033 0.000 1.275 174 F CB -0.021 38.950 39.000 -0.048 0.000 1.008 174 F HN -0.079 nan 8.300 nan 0.000 0.480 175 M N 0.191 119.736 119.600 -0.092 0.000 2.080 175 M HA -0.207 4.272 4.480 -0.001 0.000 0.260 175 M C 2.272 178.578 176.300 0.011 0.000 1.068 175 M CA 1.314 56.516 55.300 -0.163 0.000 1.109 175 M CB -1.292 31.137 32.600 -0.283 0.000 1.342 175 M HN 0.159 nan 8.290 nan 0.000 0.405 176 I N 0.407 121.003 120.570 0.044 0.000 2.179 176 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 176 I C 2.579 178.685 176.117 -0.018 0.000 1.088 176 I CA 1.566 62.901 61.300 0.058 0.000 1.357 176 I CB -1.774 36.260 38.000 0.057 0.000 1.051 176 I HN 0.184 nan 8.210 nan 0.000 0.409 177 A N -0.361 122.424 122.820 -0.058 0.000 2.070 177 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 177 A C 2.294 179.790 177.584 -0.147 0.000 1.159 177 A CA 1.346 53.334 52.037 -0.081 0.000 0.656 177 A CB -0.960 18.015 19.000 -0.043 0.000 0.800 177 A HN 0.551 nan 8.150 nan 0.000 0.453 178 C N -1.071 118.097 119.300 -0.220 0.000 2.613 178 C HA 0.448 4.907 4.460 -0.001 0.000 0.273 178 C C 1.843 176.718 174.990 -0.193 0.000 1.304 178 C CA 0.319 59.214 59.018 -0.204 0.000 1.702 178 C CB -1.280 26.294 27.740 -0.277 0.000 1.792 178 C HN 1.059 nan 8.230 nan 0.000 0.588 179 G N 0.151 108.827 108.800 -0.206 0.000 2.130 179 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.216 179 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.216 179 G C -0.296 174.275 174.900 -0.548 0.000 0.999 179 G CA -0.435 44.447 45.100 -0.365 0.000 0.686 179 G HN 0.446 nan 8.290 nan 0.000 0.515 180 F N 0.422 120.390 119.950 0.030 0.000 2.493 180 F HA 0.468 4.994 4.527 -0.002 0.000 0.329 180 F C 0.345 176.226 175.800 0.135 0.000 1.126 180 F CA -1.258 56.813 58.000 0.119 0.000 0.937 180 F CB 1.814 40.941 39.000 0.211 0.000 1.146 180 F HN -0.034 nan 8.300 nan 0.000 0.442 181 D N 3.222 123.781 120.400 0.265 0.000 2.662 181 D HA -0.086 4.553 4.640 -0.001 0.000 0.228 181 D C -0.609 175.831 176.300 0.232 0.000 1.093 181 D CA 0.205 54.316 54.000 0.185 0.000 1.075 181 D CB -0.776 40.091 40.800 0.113 0.000 1.122 181 D HN 0.346 nan 8.370 nan 0.000 0.475 182 Y N 1.361 121.758 120.300 0.162 0.000 2.359 182 Y HA 0.358 4.907 4.550 -0.001 0.000 0.330 182 Y C 0.249 176.205 175.900 0.093 0.000 1.143 182 Y CA -0.186 57.999 58.100 0.141 0.000 1.318 182 Y CB 0.559 39.087 38.460 0.114 0.000 1.234 182 Y HN 0.144 nan 8.280 nan 0.000 0.522 183 K N 7.825 127.836 120.400 -0.647 0.000 2.604 183 K HA 0.498 4.817 4.320 -0.001 0.000 0.247 183 K C -0.634 175.605 176.600 -0.601 0.000 0.956 183 K CA -0.454 55.586 56.287 -0.412 0.000 0.896 183 K CB 0.257 nan 32.500 nan 0.000 1.131 183 K HN 0.868 nan 8.250 nan 0.000 0.440 184 M N 0.868 120.276 119.600 -0.320 0.000 2.238 184 M HA 0.375 4.854 4.480 -0.001 0.000 0.347 184 M C 0.596 176.857 176.300 -0.064 0.000 1.173 184 M CA -0.090 55.151 55.300 -0.098 0.000 1.147 184 M CB 1.276 33.985 32.600 0.181 0.000 1.547 184 M HN 0.436 nan 8.290 nan 0.000 0.455 185 S N 2.031 117.712 115.700 -0.033 0.000 2.617 185 S HA 0.350 4.820 4.470 -0.001 0.000 0.255 185 S C 0.053 174.645 174.600 -0.013 0.000 1.318 185 S CA -0.552 57.631 58.200 -0.028 0.000 0.978 185 S CB 0.549 63.739 63.200 -0.017 0.000 0.961 185 S HN 0.839 nan 8.310 nan 0.000 0.582 186 V N 1.164 121.065 119.914 -0.022 0.000 2.521 186 V HA 0.436 4.556 4.120 -0.001 0.000 0.286 186 V C 0.178 176.249 176.094 -0.038 0.000 1.034 186 V CA -0.520 61.764 62.300 -0.026 0.000 1.045 186 V CB 0.422 32.227 31.823 -0.029 0.000 0.974 186 V HN 0.873 nan 8.190 nan 0.000 0.480 187 E N 4.386 124.563 120.200 -0.038 0.000 2.229 187 E HA 0.315 4.664 4.350 -0.001 0.000 0.283 187 E C -0.132 176.403 176.600 -0.108 0.000 1.030 187 E CA -0.621 55.744 56.400 -0.059 0.000 0.836 187 E CB 0.769 30.449 29.700 -0.033 0.000 1.068 187 E HN 0.809 nan 8.360 nan 0.000 0.401 188 K N 2.211 122.498 120.400 -0.188 0.000 2.117 188 K HA 0.337 4.657 4.320 -0.001 0.000 0.240 188 K C 0.293 176.699 176.600 -0.323 0.000 1.031 188 K CA -0.168 55.915 56.287 -0.340 0.000 0.909 188 K CB 0.874 32.993 32.500 -0.635 0.000 1.097 188 K HN 0.518 nan 8.250 nan 0.000 0.492 189 A N 1.037 123.640 122.820 -0.362 0.000 2.327 189 A HA 0.138 4.457 4.320 -0.001 0.000 0.228 189 A C -0.717 176.867 177.584 -0.001 0.000 1.275 189 A CA 0.270 52.241 52.037 -0.110 0.000 0.875 189 A CB -0.762 18.262 19.000 0.040 0.000 0.925 189 A HN 0.642 nan 8.150 nan 0.000 0.493 190 Y N -4.024 116.275 120.300 -0.002 0.000 2.702 190 Y HA 0.573 5.122 4.550 -0.001 0.000 0.336 190 Y C -0.335 175.583 175.900 0.030 0.000 1.203 190 Y CA -1.236 56.866 58.100 0.003 0.000 1.072 190 Y CB 0.103 38.560 38.460 -0.005 0.000 1.327 190 Y HN 0.110 nan 8.280 nan 0.000 0.456 191 S N 0.021 115.855 115.700 0.223 0.000 2.690 191 S HA 0.929 5.398 4.470 -0.001 0.000 0.291 191 S C -0.870 173.913 174.600 0.304 0.000 1.138 191 S CA -0.482 57.815 58.200 0.160 0.000 1.013 191 S CB 1.913 65.159 63.200 0.078 0.000 1.053 191 S HN 0.814 nan 8.310 nan 0.000 0.539 192 T N 1.235 115.925 114.554 0.227 0.000 2.916 192 T HA 0.515 4.865 4.350 -0.001 0.000 0.298 192 T C -1.783 172.978 174.700 0.102 0.000 1.031 192 T CA -0.534 61.703 62.100 0.228 0.000 0.993 192 T CB 1.606 70.696 68.868 0.370 0.000 1.045 192 T HN 0.783 nan 8.240 nan 0.000 0.454 193 D N 1.580 122.008 120.400 0.048 0.000 2.391 193 D HA 0.606 5.245 4.640 -0.001 0.000 0.245 193 D C -0.553 175.761 176.300 0.024 0.000 1.069 193 D CA -0.295 53.730 54.000 0.042 0.000 0.831 193 D CB 1.053 41.875 40.800 0.037 0.000 1.204 193 D HN 0.518 nan 8.370 nan 0.000 0.503 194 S N 2.600 118.329 115.700 0.047 0.000 2.599 194 S HA 0.875 5.344 4.470 -0.001 0.000 0.287 194 S C -0.760 173.878 174.600 0.064 0.000 1.105 194 S CA -0.898 57.331 58.200 0.047 0.000 0.899 194 S CB 1.750 64.989 63.200 0.066 0.000 1.100 194 S HN 0.661 nan 8.310 nan 0.000 0.482 195 N N -0.234 118.499 118.700 0.055 0.000 3.179 195 N HA 0.277 5.016 4.740 -0.001 0.000 0.250 195 N C 0.217 175.754 175.510 0.045 0.000 1.507 195 N CA -0.964 52.123 53.050 0.062 0.000 0.883 195 N CB 0.262 38.773 38.487 0.040 0.000 1.435 195 N HN 0.550 nan 8.380 nan 0.000 0.532 196 M N -0.156 119.467 119.600 0.038 0.000 2.435 196 M HA 0.067 4.547 4.480 -0.001 0.000 0.262 196 M C 0.346 176.638 176.300 -0.014 0.000 1.065 196 M CA 1.497 56.807 55.300 0.017 0.000 1.076 196 M CB -0.319 32.286 32.600 0.008 0.000 1.403 196 M HN 0.576 nan 8.290 nan 0.000 0.454 197 L N -1.184 120.025 121.223 -0.024 0.000 2.249 197 L HA 0.280 4.619 4.340 -0.001 0.000 0.207 197 L C 1.102 177.946 176.870 -0.043 0.000 1.090 197 L CA 0.300 55.107 54.840 -0.054 0.000 0.802 197 L CB -0.150 41.868 42.059 -0.068 0.000 0.947 197 L HN 0.388 nan 8.230 nan 0.000 0.453 198 G N -0.763 108.031 108.800 -0.009 0.000 2.451 198 G HA2 0.595 4.554 3.960 -0.001 0.000 0.292 198 G HA3 0.595 4.554 3.960 -0.001 0.000 0.292 198 G C -2.159 172.758 174.900 0.028 0.000 1.427 198 G CA 0.032 45.146 45.100 0.022 0.000 0.792 198 G HN 0.022 nan 8.290 nan 0.000 0.498 199 A N 0.104 122.941 122.820 0.028 0.000 2.343 199 A HA 0.889 5.208 4.320 -0.001 0.000 0.316 199 A C 0.029 177.505 177.584 -0.180 0.000 1.104 199 A CA -0.006 51.990 52.037 -0.069 0.000 0.768 199 A CB 1.368 20.344 19.000 -0.040 0.000 1.213 199 A HN 1.869 nan 8.150 nan 0.000 0.456 200 T N 0.323 114.766 114.554 -0.185 0.000 2.786 200 T HA 0.638 4.987 4.350 -0.001 0.000 0.283 200 T C -0.656 173.931 174.700 -0.188 0.000 0.992 200 T CA -0.590 61.492 62.100 -0.029 0.000 0.954 200 T CB 0.552 69.484 68.868 0.107 0.000 0.934 200 T HN 0.590 nan 8.240 nan 0.000 0.440 201 H N 3.071 122.192 119.070 0.085 0.000 2.459 201 H HA 0.692 5.248 4.556 -0.001 0.000 0.332 201 H C 0.198 175.472 175.328 -0.090 0.000 1.094 201 H CA -0.590 55.446 56.048 -0.019 0.000 1.224 201 H CB 1.789 31.377 29.762 -0.291 0.000 1.449 201 H HN 0.990 nan 8.280 nan 0.000 0.484 202 E N 1.064 121.335 120.200 0.118 0.000 2.435 202 E HA 0.583 4.932 4.350 -0.001 0.000 0.277 202 E C -1.134 175.504 176.600 0.063 0.000 1.106 202 E CA -1.046 55.368 56.400 0.023 0.000 0.868 202 E CB 1.332 31.021 29.700 -0.018 0.000 1.454 202 E HN 0.697 nan 8.360 nan 0.000 0.452 203 A N 0.288 123.103 122.820 -0.008 0.000 6.325 203 A HA -0.139 4.180 4.320 -0.001 0.000 0.352 203 A C 0.500 178.080 177.584 -0.007 0.000 1.933 203 A CA 1.074 53.096 52.037 -0.024 0.000 0.613 203 A CB -1.797 17.203 19.000 -0.000 0.000 1.856 203 A HN 1.148 nan 8.150 nan 0.000 0.410 204 K N -2.318 118.066 120.400 -0.026 0.000 1.779 204 K HA -0.298 4.021 4.320 -0.001 0.000 0.128 204 K C 0.491 177.091 176.600 0.000 0.000 1.288 204 K CA 1.608 57.898 56.287 0.005 0.000 0.398 204 K CB -1.328 31.194 32.500 0.037 0.000 0.609 204 K HN 0.844 nan 8.250 nan 0.000 0.874 205 D N 0.905 121.364 120.400 0.100 0.000 2.310 205 D HA -0.031 4.609 4.640 -0.001 0.000 0.212 205 D C 1.636 177.989 176.300 0.088 0.000 0.965 205 D CA 0.904 55.016 54.000 0.186 0.000 0.879 205 D CB -0.069 40.843 40.800 0.186 0.000 0.921 205 D HN 0.252 nan 8.370 nan 0.000 0.510 206 L N 0.646 121.876 121.223 0.011 0.000 2.610 206 L HA -0.021 4.319 4.340 -0.001 0.000 0.232 206 L C 1.774 178.547 176.870 -0.161 0.000 1.149 206 L CA 0.539 55.339 54.840 -0.066 0.000 0.872 206 L CB -0.114 41.901 42.059 -0.073 0.000 0.992 206 L HN -0.002 nan 8.230 nan 0.000 0.447 207 E N -0.629 119.391 120.200 -0.300 0.000 2.427 207 E HA -0.073 4.276 4.350 -0.001 0.000 0.196 207 E C -0.323 175.960 176.600 -0.528 0.000 1.028 207 E CA 0.344 56.482 56.400 -0.436 0.000 0.864 207 E CB 0.157 29.534 29.700 -0.538 0.000 0.813 207 E HN 0.423 nan 8.360 nan 0.000 0.514 208 Y N 0.413 120.689 120.300 -0.040 0.000 2.320 208 Y HA 0.151 4.701 4.550 -0.001 0.000 0.334 208 Y C 1.300 177.165 175.900 -0.059 0.000 1.055 208 Y CA -0.591 57.483 58.100 -0.043 0.000 1.143 208 Y CB 0.964 39.402 38.460 -0.036 0.000 1.193 208 Y HN -0.132 nan 8.280 nan 0.000 0.477 209 L N 1.885 123.148 121.223 0.067 0.000 2.456 209 L HA -0.143 4.196 4.340 -0.001 0.000 0.224 209 L C 1.575 178.445 176.870 0.001 0.000 1.148 209 L CA 0.846 55.686 54.840 0.001 0.000 0.825 209 L CB -0.208 41.844 42.059 -0.012 0.000 0.937 209 L HN 0.691 nan 8.230 nan 0.000 0.450 210 N N -0.607 118.117 118.700 0.039 0.000 2.422 210 N HA -0.044 4.696 4.740 -0.001 0.000 0.181 210 N C 0.447 175.951 175.510 -0.010 0.000 1.080 210 N CA 0.101 53.154 53.050 0.004 0.000 0.893 210 N CB 0.363 38.849 38.487 -0.002 0.000 0.973 210 N HN 0.043 nan 8.380 nan 0.000 0.456 211 S N -0.600 115.108 115.700 0.014 0.000 2.601 211 S HA 0.463 4.932 4.470 -0.001 0.000 0.271 211 S C 0.006 174.550 174.600 -0.093 0.000 1.305 211 S CA -0.686 57.502 58.200 -0.021 0.000 1.022 211 S CB 1.346 64.560 63.200 0.023 0.000 0.940 211 S HN 0.457 nan 8.310 nan 0.000 0.525 212 S N 0.331 115.940 115.700 -0.152 0.000 2.851 212 S HA 0.436 4.905 4.470 -0.001 0.000 0.317 212 S C 0.790 175.178 174.600 -0.353 0.000 1.144 212 S CA -0.612 57.448 58.200 -0.233 0.000 0.862 212 S CB 0.671 63.731 63.200 -0.234 0.000 1.259 212 S HN 0.377 nan 8.310 nan 0.000 0.564 213 V N 1.717 121.334 119.914 -0.495 0.000 2.828 213 V HA -0.122 3.998 4.120 -0.001 0.000 0.260 213 V C 2.139 177.630 176.094 -1.005 0.000 1.101 213 V CA 2.032 63.881 62.300 -0.753 0.000 1.123 213 V CB -1.222 30.066 31.823 -0.893 0.000 0.704 213 V HN 0.856 nan 8.190 nan 0.000 0.493 214 K N 0.419 120.331 120.400 -0.813 0.000 2.209 214 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 214 K C 1.761 178.251 176.600 -0.183 0.000 1.048 214 K CA 1.894 57.852 56.287 -0.548 0.000 0.940 214 K CB -0.321 32.006 32.500 -0.289 0.000 0.729 214 K HN 0.792 nan 8.250 nan 0.000 0.451 215 I N -2.415 118.045 120.570 -0.182 0.000 3.684 215 I HA 0.051 4.221 4.170 -0.001 0.000 0.304 215 I C 0.087 176.210 176.117 0.011 0.000 1.278 215 I CA -0.151 61.128 61.300 -0.034 0.000 1.272 215 I CB 0.294 38.298 38.000 0.006 0.000 1.029 215 I HN -0.293 nan 8.210 nan 0.000 0.458 216 V N 2.977 122.798 119.914 -0.156 0.000 2.509 216 V HA 0.271 4.390 4.120 -0.001 0.000 0.284 216 V C -0.251 175.887 176.094 0.074 0.000 1.047 216 V CA -0.477 61.685 62.300 -0.230 0.000 0.952 216 V CB 1.201 32.707 31.823 -0.528 0.000 0.988 216 V HN 0.336 nan 8.190 nan 0.000 0.469 217 N N 5.716 124.481 118.700 0.109 0.000 2.609 217 N HA 0.316 5.055 4.740 -0.001 0.000 0.234 217 N C -2.545 173.026 175.510 0.102 0.000 1.001 217 N CA -1.172 51.965 53.050 0.145 0.000 0.926 217 N CB 1.472 40.039 38.487 0.133 0.000 1.130 217 N HN 0.458 nan 8.380 nan 0.000 0.510 218 P HA 0.033 nan 4.420 nan 0.000 0.265 218 P C 0.859 178.257 177.300 0.164 0.000 1.193 218 P CA -0.031 63.183 63.100 0.191 0.000 0.765 218 P CB 0.895 32.754 31.700 0.265 0.000 0.823 219 I N -0.910 119.788 120.570 0.213 0.000 4.018 219 I HA 0.213 4.382 4.170 -0.001 0.000 0.337 219 I C 1.194 177.390 176.117 0.133 0.000 1.327 219 I CA 0.227 61.625 61.300 0.164 0.000 1.100 219 I CB -0.185 37.928 38.000 0.187 0.000 1.025 219 I HN 0.089 nan 8.210 nan 0.000 0.396 220 M N 1.073 120.761 119.600 0.147 0.000 2.300 220 M HA 0.468 4.947 4.480 -0.001 0.000 0.313 220 M C 0.670 177.031 176.300 0.101 0.000 0.988 220 M CA 0.008 55.373 55.300 0.109 0.000 1.012 220 M CB 1.485 34.150 32.600 0.108 0.000 1.586 220 M HN 0.381 nan 8.290 nan 0.000 0.562 221 G N 0.371 109.243 108.800 0.120 0.000 2.682 221 G HA2 0.552 4.511 3.960 -0.001 0.000 0.303 221 G HA3 0.552 4.511 3.960 -0.001 0.000 0.303 221 G C -1.269 173.678 174.900 0.079 0.000 1.341 221 G CA -0.597 44.568 45.100 0.108 0.000 0.784 221 G HN -0.019 nan 8.290 nan 0.000 0.497 222 V N -2.287 117.660 119.914 0.054 0.000 3.134 222 V HA 0.636 4.755 4.120 -0.001 0.000 0.313 222 V C 0.125 176.098 176.094 -0.202 0.000 1.069 222 V CA -1.079 61.189 62.300 -0.053 0.000 1.048 222 V CB 1.371 33.151 31.823 -0.071 0.000 1.119 222 V HN 0.592 nan 8.190 nan 0.000 0.461 223 K N 2.070 122.162 120.400 -0.514 0.000 2.187 223 K HA 0.241 4.561 4.320 -0.001 0.000 0.242 223 K C 0.593 176.533 176.600 -1.100 0.000 1.179 223 K CA 0.121 55.601 56.287 -1.345 0.000 1.097 223 K CB -0.254 31.546 32.500 -1.167 0.000 1.634 223 K HN 0.802 nan 8.250 nan 0.000 0.335 224 F N -0.849 118.726 119.950 -0.624 0.000 2.333 224 F HA -0.100 4.426 4.527 -0.001 0.000 0.300 224 F C 1.431 177.156 175.800 -0.125 0.000 1.083 224 F CA -0.017 57.844 58.000 -0.233 0.000 1.395 224 F CB -0.575 38.420 39.000 -0.008 0.000 1.056 224 F HN 0.422 nan 8.300 nan 0.000 0.529 225 W N 0.908 121.873 121.300 -0.557 0.000 2.800 225 W HA 0.150 4.809 4.660 -0.001 0.000 0.249 225 W C 0.242 176.676 176.519 -0.141 0.000 1.294 225 W CA -0.034 57.130 57.345 -0.302 0.000 1.402 225 W CB -0.743 28.467 29.460 -0.417 0.000 1.126 225 W HN -0.065 nan 8.180 nan 0.000 0.652 226 D N 2.427 122.550 120.400 -0.461 0.000 2.365 226 D HA -0.058 4.581 4.640 -0.001 0.000 0.237 226 D C 1.344 177.569 176.300 -0.125 0.000 1.190 226 D CA 0.092 53.953 54.000 -0.232 0.000 0.867 226 D CB 0.824 41.413 40.800 -0.352 0.000 1.050 226 D HN 0.216 nan 8.370 nan 0.000 0.491 227 E N 2.473 122.652 120.200 -0.034 0.000 2.331 227 E HA -0.200 4.149 4.350 -0.001 0.000 0.199 227 E C 1.056 177.640 176.600 -0.026 0.000 1.008 227 E CA 0.853 57.246 56.400 -0.011 0.000 0.843 227 E CB 0.278 29.986 29.700 0.014 0.000 0.761 227 E HN 0.489 nan 8.360 nan 0.000 0.507 228 S N -0.075 115.598 115.700 -0.045 0.000 2.496 228 S HA -0.026 4.444 4.470 -0.001 0.000 0.224 228 S C 1.059 175.625 174.600 -0.056 0.000 0.996 228 S CA 0.259 58.434 58.200 -0.042 0.000 0.927 228 S CB -0.345 62.832 63.200 -0.038 0.000 0.774 228 S HN 0.137 nan 8.310 nan 0.000 0.524 229 V N 0.680 120.542 119.914 -0.086 0.000 2.488 229 V HA 0.523 4.642 4.120 -0.001 0.000 0.277 229 V C -0.279 175.779 176.094 -0.061 0.000 1.046 229 V CA -1.061 61.184 62.300 -0.091 0.000 0.986 229 V CB 0.566 32.301 31.823 -0.147 0.000 0.989 229 V HN 0.061 nan 8.190 nan 0.000 0.475 230 K N 6.025 126.396 120.400 -0.048 0.000 2.276 230 K HA 0.564 4.883 4.320 -0.001 0.000 0.283 230 K C -0.554 176.022 176.600 -0.040 0.000 1.044 230 K CA -0.057 56.212 56.287 -0.031 0.000 0.944 230 K CB 1.521 34.007 32.500 -0.024 0.000 1.012 230 K HN 0.826 nan 8.250 nan 0.000 0.472 231 I N 5.174 125.731 120.570 -0.021 0.000 2.521 231 I HA 0.177 4.346 4.170 -0.001 0.000 0.277 231 I C -2.228 173.897 176.117 0.014 0.000 1.054 231 I CA -2.043 59.235 61.300 -0.037 0.000 1.117 231 I CB 1.667 39.657 38.000 -0.017 0.000 1.217 231 I HN 0.218 nan 8.210 nan 0.000 0.469 232 P HA 0.222 nan 4.420 nan 0.000 0.271 232 P C 0.023 177.402 177.300 0.131 0.000 1.216 232 P CA -0.220 62.911 63.100 0.052 0.000 0.771 232 P CB 0.763 32.482 31.700 0.032 0.000 0.864 233 A N 2.524 125.416 122.820 0.120 0.000 2.520 233 A HA 0.173 4.493 4.320 -0.001 0.000 0.235 233 A C 0.295 177.966 177.584 0.144 0.000 1.065 233 A CA 0.317 52.435 52.037 0.136 0.000 0.764 233 A CB -0.213 18.831 19.000 0.074 0.000 1.002 233 A HN 0.658 nan 8.150 nan 0.000 0.502 234 E N 0.973 121.245 120.200 0.120 0.000 2.308 234 E HA 0.368 4.717 4.350 -0.001 0.000 0.275 234 E C -0.965 175.633 176.600 -0.004 0.000 0.890 234 E CA -0.469 55.985 56.400 0.089 0.000 0.754 234 E CB 1.284 31.122 29.700 0.230 0.000 1.207 234 E HN 0.743 nan 8.360 nan 0.000 0.426 235 E N 2.975 123.184 120.200 0.014 0.000 2.249 235 E HA 0.452 4.801 4.350 -0.001 0.000 0.280 235 E C -1.598 174.999 176.600 -0.004 0.000 1.016 235 E CA -0.692 55.708 56.400 -0.001 0.000 0.830 235 E CB 1.802 31.509 29.700 0.011 0.000 1.081 235 E HN 0.263 nan 8.360 nan 0.000 0.395 236 V N 3.446 123.349 119.914 -0.018 0.000 2.971 236 V HA 0.573 4.693 4.120 -0.001 0.000 0.309 236 V C -1.059 175.029 176.094 -0.009 0.000 1.130 236 V CA -0.173 62.118 62.300 -0.014 0.000 0.964 236 V CB 2.325 34.127 31.823 -0.034 0.000 1.029 236 V HN 0.886 nan 8.190 nan 0.000 0.427 237 T N 2.913 117.468 114.554 0.001 0.000 2.829 237 T HA 0.822 5.171 4.350 -0.001 0.000 0.280 237 T C -1.009 173.693 174.700 0.003 0.000 0.999 237 T CA -0.678 61.426 62.100 0.007 0.000 0.983 237 T CB 1.553 70.428 68.868 0.011 0.000 0.968 237 T HN 0.752 nan 8.240 nan 0.000 0.446 238 V N 3.180 123.101 119.914 0.012 0.000 2.531 238 V HA 0.658 4.777 4.120 -0.001 0.000 0.301 238 V C -0.036 176.063 176.094 0.008 0.000 1.034 238 V CA -0.922 61.364 62.300 -0.022 0.000 0.865 238 V CB 1.625 33.455 31.823 0.011 0.000 0.995 238 V HN 1.007 nan 8.190 nan 0.000 0.424 239 R N 3.454 123.904 120.500 -0.084 0.000 2.599 239 R HA 0.724 5.063 4.340 -0.001 0.000 0.295 239 R C -1.816 174.416 176.300 -0.113 0.000 0.963 239 R CA -0.433 55.671 56.100 0.007 0.000 0.883 239 R CB 1.495 31.809 30.300 0.024 0.000 1.171 239 R HN 0.515 nan 8.270 nan 0.000 0.450 240 F N 1.188 121.175 119.950 0.062 0.000 2.556 240 F HA 0.440 4.967 4.527 -0.001 0.000 0.327 240 F C -0.022 175.828 175.800 0.083 0.000 1.059 240 F CA -0.621 57.431 58.000 0.087 0.000 0.953 240 F CB 2.184 41.250 39.000 0.110 0.000 1.227 240 F HN 0.360 nan 8.300 nan 0.000 0.478 241 E N 1.005 121.388 120.200 0.305 0.000 2.244 241 E HA 0.225 4.574 4.350 -0.001 0.000 0.260 241 E C -1.090 175.640 176.600 0.217 0.000 0.884 241 E CA -0.647 55.874 56.400 0.202 0.000 0.777 241 E CB 1.530 31.317 29.700 0.145 0.000 1.197 241 E HN 0.580 nan 8.360 nan 0.000 0.416 242 Q N 1.157 121.051 119.800 0.157 0.000 2.434 242 Q HA -0.320 4.019 4.340 -0.001 0.000 0.299 242 Q C 0.730 176.852 176.000 0.203 0.000 1.286 242 Q CA 0.777 56.659 55.803 0.132 0.000 0.872 242 Q CB -1.487 27.302 28.738 0.086 0.000 1.193 242 Q HN 1.141 nan 8.270 nan 0.000 0.466 243 G N -0.604 108.360 108.800 0.272 0.000 2.179 243 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.260 243 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.260 243 G C -0.182 175.040 174.900 0.537 0.000 0.977 243 G CA 0.527 45.854 45.100 0.378 0.000 0.641 243 G HN 0.649 nan 8.290 nan 0.000 0.533 244 H N 2.212 121.508 119.070 0.376 0.000 2.517 244 H HA 0.533 5.088 4.556 -0.001 0.000 0.317 244 H C -2.197 173.247 175.328 0.194 0.000 1.080 244 H CA -1.562 54.651 56.048 0.275 0.000 1.301 244 H CB 1.890 31.737 29.762 0.141 0.000 1.425 244 H HN 0.091 nan 8.280 nan 0.000 0.471 245 P HA -0.044 nan 4.420 nan 0.000 0.275 245 P C 0.455 177.571 177.300 -0.308 0.000 1.276 245 P CA 0.080 62.785 63.100 -0.658 0.000 0.782 245 P CB 0.907 32.220 31.700 -0.645 0.000 0.851 246 V N 1.138 120.968 119.914 -0.140 0.000 3.570 246 V HA 0.619 4.739 4.120 -0.001 0.000 0.257 246 V C 0.589 176.753 176.094 0.117 0.000 1.272 246 V CA 0.413 62.756 62.300 0.071 0.000 1.079 246 V CB -0.189 31.702 31.823 0.115 0.000 0.829 246 V HN 0.512 nan 8.190 nan 0.000 0.454 247 A N 0.540 123.381 122.820 0.035 0.000 2.520 247 A HA 0.847 5.166 4.320 -0.001 0.000 0.298 247 A C -1.302 176.329 177.584 0.078 0.000 1.051 247 A CA -0.512 51.578 52.037 0.088 0.000 0.690 247 A CB 1.730 20.734 19.000 0.006 0.000 1.281 247 A HN 0.327 nan 8.150 nan 0.000 0.402 248 L N 2.190 123.520 121.223 0.178 0.000 2.349 248 L HA 0.439 4.778 4.340 -0.001 0.000 0.278 248 L C -0.140 176.770 176.870 0.066 0.000 0.996 248 L CA -0.885 54.028 54.840 0.123 0.000 0.825 248 L CB 1.551 43.739 42.059 0.216 0.000 1.243 248 L HN 0.827 nan 8.230 nan 0.000 0.412 249 N N 2.972 121.689 118.700 0.028 0.000 2.727 249 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 249 N C 0.993 176.495 175.510 -0.013 0.000 1.048 249 N CA 1.234 54.290 53.050 0.010 0.000 0.714 249 N CB -0.757 37.741 38.487 0.018 0.000 0.959 249 N HN 1.155 nan 8.380 nan 0.000 0.544 250 G N -2.823 105.966 108.800 -0.018 0.000 2.184 250 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.264 250 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.264 250 G C 0.168 175.019 174.900 -0.081 0.000 0.975 250 G CA 1.498 46.576 45.100 -0.037 0.000 0.642 250 G HN 1.030 nan 8.290 nan 0.000 0.536 251 K N 0.390 120.711 120.400 -0.132 0.000 2.182 251 K HA 0.860 5.179 4.320 -0.001 0.000 0.262 251 K C 0.575 176.898 176.600 -0.462 0.000 0.957 251 K CA 0.423 56.542 56.287 -0.281 0.000 0.842 251 K CB 1.015 33.313 32.500 -0.336 0.000 1.099 251 K HN 1.283 nan 8.250 nan 0.000 0.438 252 T N -1.507 112.784 114.554 -0.439 0.000 2.897 252 T HA 0.845 5.194 4.350 -0.001 0.000 0.278 252 T C -0.251 174.032 174.700 -0.696 0.000 0.981 252 T CA -0.505 61.377 62.100 -0.363 0.000 0.973 252 T CB 0.352 69.151 68.868 -0.115 0.000 1.092 252 T HN 0.361 nan 8.240 nan 0.000 0.543 253 F N -0.485 119.464 119.950 -0.002 0.000 2.588 253 F HA 0.467 4.993 4.527 -0.001 0.000 0.314 253 F C 1.688 177.495 175.800 0.011 0.000 1.069 253 F CA -1.093 56.909 58.000 0.002 0.000 0.931 253 F CB 2.024 41.023 39.000 -0.002 0.000 1.260 253 F HN 0.729 nan 8.300 nan 0.000 0.465 254 S N -0.884 114.927 115.700 0.184 0.000 2.447 254 S HA 0.017 4.487 4.470 -0.001 0.000 0.233 254 S C -0.156 174.512 174.600 0.114 0.000 1.006 254 S CA 1.163 59.429 58.200 0.110 0.000 0.957 254 S CB -0.821 62.424 63.200 0.076 0.000 0.773 254 S HN 0.774 nan 8.310 nan 0.000 0.507 255 D N -1.573 118.915 120.400 0.145 0.000 2.622 255 D HA 0.308 4.947 4.640 -0.001 0.000 0.255 255 D C -0.702 175.647 176.300 0.083 0.000 1.246 255 D CA -0.720 53.342 54.000 0.103 0.000 0.795 255 D CB 0.150 40.990 40.800 0.066 0.000 1.369 255 D HN -0.227 nan 8.370 nan 0.000 0.425 256 D N -0.018 120.422 120.400 0.067 0.000 2.264 256 D HA -0.063 4.576 4.640 -0.001 0.000 0.208 256 D C 2.001 178.255 176.300 -0.076 0.000 0.966 256 D CA 0.675 54.679 54.000 0.006 0.000 0.864 256 D CB 0.125 40.972 40.800 0.078 0.000 0.933 256 D HN 0.241 nan 8.370 nan 0.000 0.499 257 V N 1.532 121.423 119.914 -0.037 0.000 2.358 257 V HA -0.181 3.938 4.120 -0.001 0.000 0.246 257 V C 2.399 178.434 176.094 -0.098 0.000 1.047 257 V CA 1.430 63.698 62.300 -0.053 0.000 1.035 257 V CB -0.242 31.572 31.823 -0.014 0.000 0.658 257 V HN 0.096 nan 8.190 nan 0.000 0.452 258 E N -0.554 119.598 120.200 -0.081 0.000 2.106 258 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 258 E C 2.099 178.428 176.600 -0.452 0.000 0.984 258 E CA 1.064 57.408 56.400 -0.094 0.000 0.806 258 E CB -0.386 29.380 29.700 0.110 0.000 0.750 258 E HN 0.451 nan 8.360 nan 0.000 0.458 259 M N 0.255 119.406 119.600 -0.748 0.000 2.067 259 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 259 M C 2.231 178.124 176.300 -0.677 0.000 1.069 259 M CA 1.403 55.895 55.300 -1.347 0.000 1.117 259 M CB -0.412 31.692 32.600 -0.827 0.000 1.334 259 M HN 0.113 nan 8.290 nan 0.000 0.407 260 M N 0.780 120.151 119.600 -0.381 0.000 2.117 260 M HA -0.163 4.316 4.480 -0.001 0.000 0.262 260 M C 1.721 177.905 176.300 -0.192 0.000 1.065 260 M CA 1.514 56.669 55.300 -0.242 0.000 1.114 260 M CB -0.860 31.644 32.600 -0.159 0.000 1.361 260 M HN 0.291 nan 8.290 nan 0.000 0.408 261 L N 0.118 121.237 121.223 -0.173 0.000 2.042 261 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 261 L C 2.410 179.224 176.870 -0.092 0.000 1.076 261 L CA 2.094 56.875 54.840 -0.098 0.000 0.749 261 L CB -1.238 40.786 42.059 -0.059 0.000 0.893 261 L HN 0.438 nan 8.230 nan 0.000 0.432 262 E N -0.703 119.405 120.200 -0.152 0.000 2.107 262 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 262 E C 2.170 178.726 176.600 -0.073 0.000 0.982 262 E CA 1.199 57.559 56.400 -0.066 0.000 0.809 262 E CB -0.171 29.537 29.700 0.013 0.000 0.756 262 E HN 0.371 nan 8.360 nan 0.000 0.459 263 A N 0.814 123.543 122.820 -0.151 0.000 1.940 263 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 263 A C 1.997 179.533 177.584 -0.080 0.000 1.176 263 A CA 1.781 53.746 52.037 -0.119 0.000 0.631 263 A CB -0.765 18.134 19.000 -0.168 0.000 0.814 263 A HN 0.269 nan 8.150 nan 0.000 0.446 264 N N -0.142 118.511 118.700 -0.078 0.000 2.120 264 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 264 N C 1.839 177.344 175.510 -0.009 0.000 1.024 264 N CA 1.402 54.425 53.050 -0.043 0.000 0.852 264 N CB -0.420 38.046 38.487 -0.035 0.000 1.003 264 N HN 0.555 nan 8.380 nan 0.000 0.424 265 R N 0.393 120.891 120.500 -0.004 0.000 2.073 265 R HA 0.034 4.373 4.340 -0.001 0.000 0.234 265 R C 2.266 178.587 176.300 0.035 0.000 1.134 265 R CA 0.899 57.010 56.100 0.017 0.000 0.952 265 R CB -0.401 29.913 30.300 0.023 0.000 0.850 265 R HN 0.248 nan 8.270 nan 0.000 0.433 266 I N 0.179 120.772 120.570 0.038 0.000 2.142 266 I HA -0.191 3.979 4.170 -0.001 0.000 0.240 266 I C 2.624 178.816 176.117 0.126 0.000 1.078 266 I CA 1.629 62.975 61.300 0.076 0.000 1.343 266 I CB -0.748 37.275 38.000 0.039 0.000 1.046 266 I HN 0.305 nan 8.210 nan 0.000 0.405 267 G N 0.362 109.193 108.800 0.052 0.000 2.418 267 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.217 267 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.217 267 G C 1.736 176.692 174.900 0.093 0.000 1.158 267 G CA 0.801 45.931 45.100 0.051 0.000 0.771 267 G HN 0.509 nan 8.290 nan 0.000 0.545 268 G N 0.396 109.232 108.800 0.061 0.000 2.442 268 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.219 268 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.219 268 G C 1.857 176.772 174.900 0.024 0.000 1.141 268 G CA 0.627 45.760 45.100 0.054 0.000 0.763 268 G HN 0.427 nan 8.290 nan 0.000 0.554 269 R N -0.608 119.883 120.500 -0.016 0.000 2.249 269 R HA -0.048 4.291 4.340 -0.001 0.000 0.230 269 R C 1.672 177.737 176.300 -0.392 0.000 1.121 269 R CA 1.149 57.132 56.100 -0.194 0.000 0.997 269 R CB -0.161 29.984 30.300 -0.259 0.000 0.867 269 R HN 0.522 nan 8.270 nan 0.000 0.465 270 H N -2.295 116.780 119.070 0.009 0.000 3.046 270 H HA 0.172 4.728 4.556 -0.001 0.000 0.262 270 H C 1.192 176.501 175.328 -0.032 0.000 1.044 270 H CA 0.747 56.793 56.048 -0.003 0.000 1.209 270 H CB 1.432 31.180 29.762 -0.024 0.000 1.507 270 H HN 0.374 nan 8.280 nan 0.000 0.507 271 G N 1.887 110.744 108.800 0.094 0.000 2.136 271 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.242 271 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.242 271 G C 0.152 174.975 174.900 -0.127 0.000 0.989 271 G CA 0.312 45.462 45.100 0.083 0.000 0.682 271 G HN 0.271 nan 8.290 nan 0.000 0.522 272 L N 0.323 121.519 121.223 -0.045 0.000 2.514 272 L HA 0.480 4.819 4.340 -0.001 0.000 0.280 272 L C 1.701 178.569 176.870 -0.002 0.000 1.223 272 L CA 2.223 57.029 54.840 -0.057 0.000 0.864 272 L CB 0.609 42.639 42.059 -0.048 0.000 1.118 272 L HN 1.615 nan 8.230 nan 0.000 0.494 273 G N 3.158 111.985 108.800 0.044 0.000 2.225 273 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.254 273 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.254 273 G C 0.535 175.566 174.900 0.219 0.000 0.988 273 G CA 0.276 45.476 45.100 0.165 0.000 0.625 273 G HN 0.579 nan 8.290 nan 0.000 0.527 274 M N 1.737 121.448 119.600 0.186 0.000 2.239 274 M HA 0.447 4.927 4.480 -0.001 0.000 0.348 274 M C 0.868 177.300 176.300 0.221 0.000 1.239 274 M CA 1.060 56.520 55.300 0.267 0.000 1.114 274 M CB 0.942 33.804 32.600 0.438 0.000 1.641 274 M HN 0.689 nan 8.290 nan 0.000 0.453 275 S N 1.383 117.191 115.700 0.181 0.000 2.638 275 S HA 0.567 5.036 4.470 -0.001 0.000 0.274 275 S C -1.583 172.994 174.600 -0.038 0.000 1.157 275 S CA -1.086 57.170 58.200 0.095 0.000 0.826 275 S CB 2.405 65.668 63.200 0.106 0.000 1.139 275 S HN 0.667 nan 8.310 nan 0.000 0.474 276 D N 0.944 121.288 120.400 -0.093 0.000 2.549 276 D HA 0.366 5.006 4.640 -0.001 0.000 0.251 276 D C -1.206 174.986 176.300 -0.181 0.000 1.153 276 D CA -0.187 53.688 54.000 -0.209 0.000 0.861 276 D CB 1.437 42.139 40.800 -0.164 0.000 1.207 276 D HN 0.492 nan 8.370 nan 0.000 0.543 277 Q N 2.877 122.517 119.800 -0.266 0.000 2.365 277 Q HA 0.490 4.829 4.340 -0.001 0.000 0.269 277 Q C -0.231 175.677 176.000 -0.154 0.000 1.061 277 Q CA -0.815 54.899 55.803 -0.149 0.000 0.816 277 Q CB 2.822 31.545 28.738 -0.024 0.000 1.325 277 Q HN 0.524 nan 8.270 nan 0.000 0.446 278 I N 2.129 122.635 120.570 -0.107 0.000 2.354 278 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 278 I C 0.429 176.499 176.117 -0.078 0.000 0.989 278 I CA -0.332 60.913 61.300 -0.092 0.000 1.188 278 I CB 1.230 39.183 38.000 -0.078 0.000 1.342 278 I HN 0.605 nan 8.210 nan 0.000 0.457 279 E N 5.724 125.887 120.200 -0.062 0.000 2.423 279 E HA 0.459 4.808 4.350 -0.001 0.000 0.269 279 E C -1.378 175.195 176.600 -0.046 0.000 0.948 279 E CA -1.074 55.278 56.400 -0.079 0.000 0.802 279 E CB 1.575 31.221 29.700 -0.090 0.000 1.339 279 E HN 0.331 nan 8.360 nan 0.000 0.445 280 N N 1.377 120.033 118.700 -0.072 0.000 2.437 280 N HA 0.236 4.975 4.740 -0.001 0.000 0.259 280 N C -0.510 175.042 175.510 0.071 0.000 0.983 280 N CA -0.342 52.699 53.050 -0.015 0.000 0.937 280 N CB 1.319 39.788 38.487 -0.029 0.000 1.122 280 N HN 0.306 nan 8.380 nan 0.000 0.499 281 R N 1.370 121.952 120.500 0.136 0.000 2.726 281 R HA 0.244 4.584 4.340 -0.001 0.000 0.272 281 R C 1.683 178.104 176.300 0.201 0.000 1.097 281 R CA -0.413 55.834 56.100 0.243 0.000 1.198 281 R CB 0.960 31.331 30.300 0.119 0.000 1.114 281 R HN 0.505 nan 8.270 nan 0.000 0.550 282 I N 1.312 122.006 120.570 0.206 0.000 2.264 282 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 282 I C 2.024 178.177 176.117 0.060 0.000 1.111 282 I CA 1.550 62.924 61.300 0.122 0.000 1.382 282 I CB -0.282 37.754 38.000 0.061 0.000 1.060 282 I HN 0.617 nan 8.210 nan 0.000 0.418 283 I N -0.852 119.742 120.570 0.040 0.000 3.605 283 I HA 0.039 4.208 4.170 -0.001 0.000 0.301 283 I C -0.100 176.028 176.117 0.019 0.000 1.267 283 I CA 0.276 61.587 61.300 0.018 0.000 1.236 283 I CB -0.847 37.156 38.000 0.004 0.000 1.010 283 I HN 0.246 nan 8.210 nan 0.000 0.491 284 E N 0.591 120.809 120.200 0.030 0.000 2.287 284 E HA -0.154 4.195 4.350 -0.001 0.000 0.229 284 E C -0.046 176.560 176.600 0.010 0.000 1.194 284 E CA 0.327 56.739 56.400 0.019 0.000 0.704 284 E CB -1.628 28.079 29.700 0.012 0.000 1.216 284 E HN 0.777 nan 8.360 nan 0.000 0.381 285 A N 0.975 123.802 122.820 0.011 0.000 2.520 285 A HA 0.597 4.916 4.320 -0.001 0.000 0.298 285 A C -0.502 177.083 177.584 0.001 0.000 1.051 285 A CA -0.908 51.128 52.037 -0.001 0.000 0.690 285 A CB 1.415 20.409 19.000 -0.010 0.000 1.281 285 A HN 0.090 nan 8.150 nan 0.000 0.402 286 K N 0.492 120.885 120.400 -0.011 0.000 2.154 286 K HA 0.629 4.948 4.320 -0.001 0.000 0.264 286 K C -0.094 176.492 176.600 -0.023 0.000 1.008 286 K CA -0.157 56.120 56.287 -0.016 0.000 0.937 286 K CB 1.392 33.875 32.500 -0.029 0.000 1.002 286 K HN 0.589 nan 8.250 nan 0.000 0.469 287 S N 0.733 116.421 115.700 -0.019 0.000 2.546 287 S HA 0.404 4.873 4.470 -0.001 0.000 0.274 287 S C -1.585 172.982 174.600 -0.056 0.000 1.121 287 S CA -0.925 57.256 58.200 -0.032 0.000 0.887 287 S CB 1.343 64.547 63.200 0.006 0.000 1.094 287 S HN 0.519 nan 8.310 nan 0.000 0.474 288 R N 1.985 122.428 120.500 -0.095 0.000 2.494 288 R HA 0.710 5.049 4.340 -0.001 0.000 0.305 288 R C -0.378 175.797 176.300 -0.210 0.000 0.959 288 R CA -0.309 55.702 56.100 -0.147 0.000 0.864 288 R CB 0.974 31.185 30.300 -0.149 0.000 1.159 288 R HN 0.864 nan 8.270 nan 0.000 0.446 289 G N 3.439 112.015 108.800 -0.374 0.000 2.660 289 G HA2 0.584 4.543 3.960 -0.001 0.000 0.294 289 G HA3 0.584 4.543 3.960 -0.001 0.000 0.294 289 G C -1.175 173.106 174.900 -1.031 0.000 1.369 289 G CA -0.585 44.123 45.100 -0.653 0.000 0.912 289 G HN 0.485 nan 8.290 nan 0.000 0.479 290 I N 0.941 121.006 120.570 -0.840 0.000 2.418 290 I HA 0.390 4.559 4.170 -0.001 0.000 0.287 290 I C -1.088 174.791 176.117 -0.395 0.000 1.008 290 I CA -0.700 60.254 61.300 -0.578 0.000 1.104 290 I CB 1.747 39.558 38.000 -0.314 0.000 1.264 290 I HN 0.445 nan 8.210 nan 0.000 0.438 291 Y N 4.044 124.335 120.300 -0.015 0.000 2.485 291 Y HA 0.522 5.071 4.550 -0.001 0.000 0.345 291 Y C -0.172 175.800 175.900 0.121 0.000 0.998 291 Y CA -1.016 57.094 58.100 0.016 0.000 1.059 291 Y CB 2.015 40.487 38.460 0.021 0.000 1.234 291 Y HN 0.445 nan 8.280 nan 0.000 0.461 292 E N 1.428 121.802 120.200 0.290 0.000 2.238 292 E HA 0.763 5.113 4.350 -0.001 0.000 0.267 292 E C -1.159 175.548 176.600 0.179 0.000 0.887 292 E CA -1.127 55.417 56.400 0.239 0.000 0.769 292 E CB 2.165 32.002 29.700 0.228 0.000 1.187 292 E HN 0.685 nan 8.360 nan 0.000 0.416 293 A N 3.704 126.602 122.820 0.131 0.000 3.024 293 A HA 0.208 4.527 4.320 -0.001 0.000 0.251 293 A C -2.220 175.309 177.584 -0.091 0.000 1.267 293 A CA -0.707 51.336 52.037 0.009 0.000 1.050 293 A CB 0.227 19.238 19.000 0.018 0.000 1.400 293 A HN 0.411 nan 8.150 nan 0.000 0.756 294 P HA -0.158 nan 4.420 nan 0.000 0.215 294 P C 1.697 178.918 177.300 -0.132 0.000 1.157 294 P CA 2.235 65.300 63.100 -0.058 0.000 0.868 294 P CB 0.095 31.796 31.700 0.002 0.000 0.788 295 G N -0.232 108.483 108.800 -0.141 0.000 2.394 295 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 295 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 295 G C 1.632 176.382 174.900 -0.249 0.000 1.165 295 G CA 0.733 45.734 45.100 -0.166 0.000 0.784 295 G HN 0.068 nan 8.290 nan 0.000 0.535 296 M N 1.286 120.672 119.600 -0.357 0.000 2.117 296 M HA -0.004 4.475 4.480 -0.001 0.000 0.262 296 M C 3.026 178.830 176.300 -0.827 0.000 1.065 296 M CA 1.431 56.386 55.300 -0.576 0.000 1.114 296 M CB -1.202 30.944 32.600 -0.756 0.000 1.361 296 M HN 0.323 nan 8.290 nan 0.000 0.408 297 A N 0.276 122.568 122.820 -0.879 0.000 1.902 297 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 297 A C 2.225 179.669 177.584 -0.232 0.000 1.181 297 A CA 1.490 53.162 52.037 -0.608 0.000 0.623 297 A CB -0.963 17.894 19.000 -0.239 0.000 0.818 297 A HN 0.422 nan 8.150 nan 0.000 0.443 298 L N -0.056 121.041 121.223 -0.210 0.000 2.012 298 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 298 L C 2.316 179.153 176.870 -0.055 0.000 1.073 298 L CA 1.880 56.633 54.840 -0.145 0.000 0.748 298 L CB -0.530 41.452 42.059 -0.130 0.000 0.891 298 L HN 0.422 nan 8.230 nan 0.000 0.431 299 L N -1.398 119.806 121.223 -0.033 0.000 2.093 299 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 299 L C 2.634 179.664 176.870 0.267 0.000 1.085 299 L CA 1.387 56.316 54.840 0.148 0.000 0.755 299 L CB -0.958 41.153 42.059 0.086 0.000 0.904 299 L HN 0.446 nan 8.230 nan 0.000 0.435 300 H N 0.700 119.788 119.070 0.031 0.000 2.319 300 H HA -0.177 4.378 4.556 -0.001 0.000 0.299 300 H C 2.156 177.606 175.328 0.204 0.000 1.092 300 H CA 1.982 58.125 56.048 0.158 0.000 1.302 300 H CB -0.118 29.719 29.762 0.125 0.000 1.373 300 H HN 0.171 nan 8.280 nan 0.000 0.497 301 I N 0.172 120.758 120.570 0.026 0.000 2.179 301 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 301 I C 2.768 178.874 176.117 -0.018 0.000 1.088 301 I CA 1.209 62.468 61.300 -0.068 0.000 1.357 301 I CB -0.521 37.376 38.000 -0.171 0.000 1.051 301 I HN 0.454 nan 8.210 nan 0.000 0.409 302 A N -0.068 122.792 122.820 0.067 0.000 1.873 302 A HA -0.277 4.043 4.320 -0.001 0.000 0.215 302 A C 2.306 179.923 177.584 0.055 0.000 1.186 302 A CA 1.531 53.651 52.037 0.137 0.000 0.616 302 A CB -1.087 18.109 19.000 0.327 0.000 0.823 302 A HN 0.505 nan 8.150 nan 0.000 0.442 303 Y N 0.854 121.077 120.300 -0.127 0.000 2.097 303 Y HA -0.227 4.322 4.550 -0.001 0.000 0.282 303 Y C 2.366 178.086 175.900 -0.300 0.000 1.152 303 Y CA 2.369 60.187 58.100 -0.470 0.000 1.136 303 Y CB -0.196 38.068 38.460 -0.327 0.000 0.975 303 Y HN 0.448 nan 8.280 nan 0.000 0.498 304 E N -0.539 119.611 120.200 -0.084 0.000 2.106 304 E HA -0.236 4.114 4.350 -0.001 0.000 0.192 304 E C 2.225 178.717 176.600 -0.179 0.000 0.984 304 E CA 0.963 57.264 56.400 -0.165 0.000 0.806 304 E CB -0.185 29.471 29.700 -0.073 0.000 0.750 304 E HN 0.236 nan 8.360 nan 0.000 0.458 305 R N 1.554 121.980 120.500 -0.123 0.000 2.091 305 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 305 R C 2.126 178.336 176.300 -0.150 0.000 1.136 305 R CA 1.261 57.304 56.100 -0.095 0.000 0.959 305 R CB -0.695 29.579 30.300 -0.043 0.000 0.856 305 R HN 0.156 nan 8.270 nan 0.000 0.437 306 L N 0.046 121.141 121.223 -0.213 0.000 2.046 306 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 306 L C 2.351 179.045 176.870 -0.294 0.000 1.077 306 L CA 1.081 55.775 54.840 -0.243 0.000 0.747 306 L CB -0.616 41.261 42.059 -0.303 0.000 0.896 306 L HN 0.245 nan 8.230 nan 0.000 0.432 307 L N 0.147 121.120 121.223 -0.417 0.000 2.043 307 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 307 L C 2.685 179.431 176.870 -0.207 0.000 1.075 307 L CA 2.489 57.102 54.840 -0.379 0.000 0.752 307 L CB -0.691 41.020 42.059 -0.579 0.000 0.891 307 L HN 0.440 nan 8.230 nan 0.000 0.432 308 T N -4.050 110.403 114.554 -0.168 0.000 3.007 308 T HA -0.003 4.346 4.350 -0.001 0.000 0.270 308 T C 1.636 176.291 174.700 -0.075 0.000 1.107 308 T CA 0.736 62.783 62.100 -0.089 0.000 1.118 308 T CB -0.826 68.005 68.868 -0.061 0.000 0.889 308 T HN 0.447 nan 8.240 nan 0.000 0.506 309 G N -0.061 108.678 108.800 -0.101 0.000 3.126 309 G HA2 0.424 4.383 3.960 -0.001 0.000 0.224 309 G HA3 0.424 4.383 3.960 -0.001 0.000 0.224 309 G C 1.133 176.000 174.900 -0.054 0.000 1.142 309 G CA -0.140 44.928 45.100 -0.053 0.000 0.759 309 G HN 0.569 nan 8.290 nan 0.000 0.550 310 I N -1.193 119.294 120.570 -0.139 0.000 3.971 310 I HA 0.264 4.434 4.170 -0.001 0.000 0.303 310 I C 0.366 176.289 176.117 -0.324 0.000 1.233 310 I CA -0.151 60.999 61.300 -0.251 0.000 1.346 310 I CB 0.402 38.169 38.000 -0.388 0.000 1.273 310 I HN -0.023 nan 8.210 nan 0.000 0.448 311 H N 2.381 121.401 119.070 -0.084 0.000 2.502 311 H HA 0.302 4.857 4.556 -0.001 0.000 0.338 311 H C -0.425 174.882 175.328 -0.035 0.000 1.155 311 H CA -0.583 55.428 56.048 -0.062 0.000 1.237 311 H CB 0.926 30.629 29.762 -0.099 0.000 1.534 311 H HN 0.252 nan 8.280 nan 0.000 0.523 312 N N 0.403 119.185 118.700 0.136 0.000 2.381 312 N HA -0.070 4.670 4.740 -0.001 0.000 0.254 312 N C 0.769 176.312 175.510 0.055 0.000 1.264 312 N CA -0.378 52.715 53.050 0.071 0.000 0.942 312 N CB 1.386 39.906 38.487 0.054 0.000 1.190 312 N HN 0.485 nan 8.380 nan 0.000 0.495 313 E N 0.317 120.541 120.200 0.040 0.000 2.058 313 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 313 E C 0.856 177.472 176.600 0.027 0.000 0.997 313 E CA 1.807 58.230 56.400 0.038 0.000 0.801 313 E CB -0.265 29.455 29.700 0.032 0.000 0.746 313 E HN 0.578 nan 8.360 nan 0.000 0.450 314 D N -0.929 119.478 120.400 0.011 0.000 2.144 314 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 314 D C 1.824 178.106 176.300 -0.029 0.000 0.984 314 D CA 1.734 55.729 54.000 -0.008 0.000 0.834 314 D CB -0.517 40.274 40.800 -0.016 0.000 0.955 314 D HN 0.236 nan 8.370 nan 0.000 0.465 315 T N 0.622 115.160 114.554 -0.026 0.000 2.821 315 T HA -0.006 4.343 4.350 -0.001 0.000 0.267 315 T C 2.198 176.850 174.700 -0.081 0.000 1.046 315 T CA 0.401 62.458 62.100 -0.073 0.000 1.139 315 T CB -0.033 68.790 68.868 -0.074 0.000 0.871 315 T HN 0.156 nan 8.240 nan 0.000 0.454 316 I N 1.034 121.583 120.570 -0.034 0.000 2.252 316 I HA -0.128 4.042 4.170 -0.001 0.000 0.245 316 I C 2.728 178.863 176.117 0.031 0.000 1.102 316 I CA 1.227 62.507 61.300 -0.034 0.000 1.385 316 I CB -0.280 37.729 38.000 0.015 0.000 1.064 316 I HN 0.226 nan 8.210 nan 0.000 0.414 317 E N 1.366 121.605 120.200 0.066 0.000 2.110 317 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 317 E C 2.074 178.666 176.600 -0.014 0.000 0.988 317 E CA 1.672 58.128 56.400 0.093 0.000 0.804 317 E CB -0.179 29.551 29.700 0.050 0.000 0.745 317 E HN 0.448 nan 8.360 nan 0.000 0.458 318 Q N -1.293 118.429 119.800 -0.129 0.000 2.167 318 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 318 Q C 1.894 177.659 176.000 -0.392 0.000 0.970 318 Q CA 1.401 56.966 55.803 -0.398 0.000 0.855 318 Q CB -0.331 28.148 28.738 -0.430 0.000 0.911 318 Q HN 0.496 nan 8.270 nan 0.000 0.438 319 Y N 0.455 120.584 120.300 -0.285 0.000 2.145 319 Y HA -0.293 4.256 4.550 -0.001 0.000 0.286 319 Y C 2.077 177.896 175.900 -0.134 0.000 1.145 319 Y CA 1.788 59.764 58.100 -0.208 0.000 1.148 319 Y CB -0.161 38.146 38.460 -0.255 0.000 0.981 319 Y HN 0.186 nan 8.280 nan 0.000 0.507 320 H N -0.209 118.822 119.070 -0.064 0.000 2.326 320 H HA -0.045 4.510 4.556 -0.001 0.000 0.301 320 H C 2.383 177.644 175.328 -0.112 0.000 1.081 320 H CA 1.343 57.318 56.048 -0.122 0.000 1.334 320 H CB -0.825 28.962 29.762 0.041 0.000 1.385 320 H HN 0.523 nan 8.280 nan 0.000 0.504 321 A N 0.799 123.646 122.820 0.045 0.000 1.855 321 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 321 A C 2.090 179.748 177.584 0.122 0.000 1.191 321 A CA 1.468 53.541 52.037 0.061 0.000 0.613 321 A CB -0.951 18.080 19.000 0.052 0.000 0.829 321 A HN 0.560 nan 8.150 nan 0.000 0.442 322 H N -1.195 117.846 119.070 -0.050 0.000 2.389 322 H HA -0.069 4.486 4.556 -0.001 0.000 0.299 322 H C 2.394 177.656 175.328 -0.110 0.000 1.081 322 H CA 0.308 56.317 56.048 -0.066 0.000 1.345 322 H CB -0.035 29.699 29.762 -0.048 0.000 1.393 322 H HN 0.552 nan 8.280 nan 0.000 0.520 323 G N 0.817 109.569 108.800 -0.079 0.000 2.418 323 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 323 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 323 G C 1.686 176.514 174.900 -0.120 0.000 1.158 323 G CA 0.468 45.448 45.100 -0.200 0.000 0.771 323 G HN 0.281 nan 8.290 nan 0.000 0.545 324 R N 0.058 120.528 120.500 -0.051 0.000 2.073 324 R HA -0.062 4.277 4.340 -0.001 0.000 0.234 324 R C 2.721 179.014 176.300 -0.013 0.000 1.134 324 R CA 1.674 57.777 56.100 0.005 0.000 0.952 324 R CB -0.278 30.043 30.300 0.035 0.000 0.850 324 R HN 0.435 nan 8.270 nan 0.000 0.433 325 Q N 0.096 119.889 119.800 -0.012 0.000 2.084 325 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 325 Q C 2.111 178.074 176.000 -0.063 0.000 0.978 325 Q CA 1.411 57.194 55.803 -0.034 0.000 0.844 325 Q CB -0.141 28.585 28.738 -0.020 0.000 0.898 325 Q HN 0.239 nan 8.270 nan 0.000 0.426 326 L N 0.447 121.643 121.223 -0.046 0.000 2.093 326 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 326 L C 2.061 178.913 176.870 -0.030 0.000 1.085 326 L CA 2.082 56.917 54.840 -0.008 0.000 0.755 326 L CB -0.968 41.105 42.059 0.024 0.000 0.904 326 L HN 0.186 nan 8.230 nan 0.000 0.435 327 G N -0.874 107.854 108.800 -0.121 0.000 2.418 327 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 327 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 327 G C 1.822 176.422 174.900 -0.501 0.000 1.158 327 G CA 0.819 45.800 45.100 -0.199 0.000 0.771 327 G HN 0.420 nan 8.290 nan 0.000 0.545 328 R N -0.153 119.995 120.500 -0.586 0.000 2.075 328 R HA 0.098 4.437 4.340 -0.001 0.000 0.232 328 R C 2.551 178.697 176.300 -0.258 0.000 1.126 328 R CA 0.931 56.616 56.100 -0.691 0.000 0.963 328 R CB -0.351 29.750 30.300 -0.331 0.000 0.858 328 R HN 0.384 nan 8.270 nan 0.000 0.435 329 L N 0.640 121.786 121.223 -0.129 0.000 2.046 329 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 329 L C 2.430 179.310 176.870 0.017 0.000 1.077 329 L CA 0.713 55.535 54.840 -0.030 0.000 0.747 329 L CB -0.555 41.505 42.059 0.002 0.000 0.896 329 L HN 0.281 nan 8.230 nan 0.000 0.432 330 L N -0.757 120.481 121.223 0.026 0.000 2.012 330 L HA -0.295 4.044 4.340 -0.001 0.000 0.210 330 L C 2.456 179.289 176.870 -0.062 0.000 1.073 330 L CA 1.921 56.738 54.840 -0.038 0.000 0.748 330 L CB -0.920 40.956 42.059 -0.305 0.000 0.891 330 L HN 0.200 nan 8.230 nan 0.000 0.431 331 Y N 0.156 120.339 120.300 -0.194 0.000 2.274 331 Y HA -0.244 4.305 4.550 -0.001 0.000 0.290 331 Y C 2.404 178.265 175.900 -0.064 0.000 1.145 331 Y CA 1.932 59.974 58.100 -0.097 0.000 1.203 331 Y CB -0.071 38.359 38.460 -0.050 0.000 0.984 331 Y HN 0.435 nan 8.280 nan 0.000 0.533 332 Q N -0.659 119.189 119.800 0.079 0.000 2.444 332 Q HA 0.131 4.470 4.340 -0.001 0.000 0.206 332 Q C 1.372 177.323 176.000 -0.081 0.000 0.948 332 Q CA 0.587 56.401 55.803 0.017 0.000 0.946 332 Q CB 0.292 29.044 28.738 0.023 0.000 1.027 332 Q HN 0.658 nan 8.270 nan 0.000 0.513 333 G N 1.555 110.300 108.800 -0.091 0.000 2.132 333 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.234 333 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.234 333 G C 0.399 175.115 174.900 -0.306 0.000 0.989 333 G CA -0.085 44.883 45.100 -0.220 0.000 0.676 333 G HN 0.307 nan 8.290 nan 0.000 0.522 334 R N -0.498 119.957 120.500 -0.075 0.000 2.609 334 R HA 0.196 4.535 4.340 -0.001 0.000 0.326 334 R C 1.558 177.901 176.300 0.071 0.000 1.090 334 R CA -0.380 55.698 56.100 -0.036 0.000 1.072 334 R CB -0.086 30.194 30.300 -0.032 0.000 1.330 334 R HN 0.615 nan 8.270 nan 0.000 0.572 335 W N 0.439 121.648 121.300 -0.152 0.000 2.364 335 W HA -0.167 4.492 4.660 -0.002 0.000 0.281 335 W C -0.121 176.178 176.519 -0.367 0.000 1.219 335 W CA 1.154 58.304 57.345 -0.324 0.000 1.220 335 W CB 0.058 29.209 29.460 -0.515 0.000 1.127 335 W HN 0.141 nan 8.180 nan 0.000 0.556 336 F N 0.220 120.275 119.950 0.174 0.000 2.653 336 F HA 0.146 4.673 4.527 -0.001 0.000 0.304 336 F C 0.156 175.937 175.800 -0.031 0.000 1.092 336 F CA -0.757 57.244 58.000 0.002 0.000 1.279 336 F CB -0.167 38.894 39.000 0.100 0.000 1.044 336 F HN -0.386 nan 8.300 nan 0.000 0.564 337 D N -0.214 120.240 120.400 0.089 0.000 2.344 337 D HA 0.040 4.679 4.640 -0.001 0.000 0.244 337 D C 1.416 177.710 176.300 -0.009 0.000 1.134 337 D CA 0.294 54.313 54.000 0.032 0.000 0.930 337 D CB 1.163 41.965 40.800 0.002 0.000 1.175 337 D HN -0.017 nan 8.370 nan 0.000 0.437 338 S N 1.266 116.957 115.700 -0.015 0.000 2.374 338 S HA -0.306 4.164 4.470 -0.001 0.000 0.227 338 S C 1.693 176.261 174.600 -0.053 0.000 1.037 338 S CA 1.074 59.255 58.200 -0.033 0.000 1.024 338 S CB -0.443 62.741 63.200 -0.027 0.000 0.861 338 S HN 0.659 nan 8.310 nan 0.000 0.456 339 Q N 1.697 121.466 119.800 -0.052 0.000 2.291 339 Q HA 0.095 4.434 4.340 -0.001 0.000 0.205 339 Q C 2.083 178.030 176.000 -0.087 0.000 0.970 339 Q CA 1.436 57.199 55.803 -0.067 0.000 0.876 339 Q CB -0.640 28.065 28.738 -0.056 0.000 0.935 339 Q HN 0.709 nan 8.270 nan 0.000 0.455 340 A N 1.546 124.312 122.820 -0.090 0.000 1.871 340 A HA 0.127 4.447 4.320 -0.001 0.000 0.211 340 A C 2.329 179.791 177.584 -0.202 0.000 1.207 340 A CA 0.347 52.306 52.037 -0.130 0.000 0.620 340 A CB -0.543 18.388 19.000 -0.115 0.000 0.860 340 A HN 0.253 nan 8.150 nan 0.000 0.450 341 L N 0.268 121.378 121.223 -0.188 0.000 2.043 341 L HA -0.285 4.055 4.340 -0.001 0.000 0.212 341 L C 2.958 179.752 176.870 -0.127 0.000 1.075 341 L CA 2.099 56.829 54.840 -0.183 0.000 0.752 341 L CB -0.721 41.275 42.059 -0.106 0.000 0.891 341 L HN 0.696 nan 8.230 nan 0.000 0.432 342 M N -1.137 118.405 119.600 -0.098 0.000 2.159 342 M HA -0.186 4.293 4.480 -0.001 0.000 0.263 342 M C 2.039 178.294 176.300 -0.076 0.000 1.063 342 M CA 1.913 57.170 55.300 -0.072 0.000 1.110 342 M CB -0.523 32.032 32.600 -0.074 0.000 1.374 342 M HN 0.158 nan 8.290 nan 0.000 0.411 343 L N -0.177 120.978 121.223 -0.114 0.000 2.095 343 L HA -0.006 4.333 4.340 -0.001 0.000 0.204 343 L C 3.073 179.920 176.870 -0.038 0.000 1.080 343 L CA 0.928 55.707 54.840 -0.101 0.000 0.759 343 L CB -0.818 41.160 42.059 -0.136 0.000 0.914 343 L HN 0.410 nan 8.230 nan 0.000 0.439 344 R N 0.860 121.293 120.500 -0.111 0.000 2.070 344 R HA -0.232 4.107 4.340 -0.001 0.000 0.233 344 R C 1.862 178.133 176.300 -0.048 0.000 1.137 344 R CA 2.444 58.468 56.100 -0.127 0.000 0.945 344 R CB -0.424 29.660 30.300 -0.360 0.000 0.845 344 R HN 0.298 nan 8.270 nan 0.000 0.430 345 D N -0.185 120.184 120.400 -0.052 0.000 2.123 345 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 345 D C 1.929 178.278 176.300 0.082 0.000 0.992 345 D CA 1.857 55.858 54.000 0.001 0.000 0.833 345 D CB -0.133 40.666 40.800 -0.003 0.000 0.954 345 D HN 0.206 nan 8.370 nan 0.000 0.455 346 S N -1.162 114.614 115.700 0.125 0.000 2.356 346 S HA -0.099 4.370 4.470 -0.001 0.000 0.223 346 S C 2.094 176.873 174.600 0.297 0.000 1.032 346 S CA 1.034 59.394 58.200 0.267 0.000 1.005 346 S CB -0.413 62.903 63.200 0.194 0.000 0.867 346 S HN 0.351 nan 8.310 nan 0.000 0.449 347 L N 0.904 122.246 121.223 0.199 0.000 2.056 347 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 347 L C 2.956 179.929 176.870 0.173 0.000 1.078 347 L CA 1.316 56.279 54.840 0.205 0.000 0.749 347 L CB -0.601 41.576 42.059 0.197 0.000 0.901 347 L HN 0.393 nan 8.230 nan 0.000 0.433 348 Q N -0.158 119.713 119.800 0.118 0.000 2.050 348 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 348 Q C 2.414 178.427 176.000 0.022 0.000 0.980 348 Q CA 1.587 57.440 55.803 0.083 0.000 0.840 348 Q CB -0.083 28.684 28.738 0.048 0.000 0.898 348 Q HN 0.446 nan 8.270 nan 0.000 0.424 349 R N -0.707 119.765 120.500 -0.047 0.000 2.066 349 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 349 R C 1.714 177.728 176.300 -0.476 0.000 1.131 349 R CA 1.644 57.555 56.100 -0.315 0.000 0.955 349 R CB -0.070 29.949 30.300 -0.468 0.000 0.851 349 R HN 0.343 nan 8.270 nan 0.000 0.432 350 W N -1.338 119.987 121.300 0.041 0.000 2.872 350 W HA 0.155 4.814 4.660 -0.001 0.000 0.266 350 W C 1.624 178.143 176.519 -0.002 0.000 1.276 350 W CA -0.197 57.165 57.345 0.029 0.000 1.471 350 W CB 0.171 29.635 29.460 0.008 0.000 1.071 350 W HN -0.171 nan 8.180 nan 0.000 0.619 351 V N -0.080 119.917 119.914 0.138 0.000 2.599 351 V HA 0.081 4.200 4.120 -0.001 0.000 0.237 351 V C 2.198 178.388 176.094 0.159 0.000 1.081 351 V CA 1.611 63.889 62.300 -0.037 0.000 1.107 351 V CB -1.173 30.610 31.823 -0.066 0.000 0.808 351 V HN 0.012 nan 8.190 nan 0.000 0.486 352 A N 1.130 124.066 122.820 0.193 0.000 1.972 352 A HA -0.197 4.122 4.320 -0.001 0.000 0.219 352 A C 2.464 180.146 177.584 0.163 0.000 1.169 352 A CA 2.182 54.371 52.037 0.252 0.000 0.635 352 A CB -0.783 18.392 19.000 0.291 0.000 0.810 352 A HN 0.695 nan 8.150 nan 0.000 0.446 353 S N -0.794 114.965 115.700 0.097 0.000 2.419 353 S HA -0.195 4.274 4.470 -0.001 0.000 0.235 353 S C 1.523 176.154 174.600 0.053 0.000 1.019 353 S CA 1.449 59.677 58.200 0.046 0.000 0.982 353 S CB -0.294 62.876 63.200 -0.050 0.000 0.789 353 S HN 0.573 nan 8.310 nan 0.000 0.490 354 Q N 0.304 120.151 119.800 0.079 0.000 2.319 354 Q HA 0.342 4.681 4.340 -0.001 0.000 0.202 354 Q C 0.003 175.974 176.000 -0.049 0.000 0.896 354 Q CA 0.041 55.853 55.803 0.014 0.000 0.942 354 Q CB 0.058 28.788 28.738 -0.012 0.000 1.083 354 Q HN 0.512 nan 8.270 nan 0.000 0.510 355 I N 2.357 122.908 120.570 -0.031 0.000 2.278 355 I HA 0.098 4.267 4.170 -0.001 0.000 0.300 355 I C -0.217 175.891 176.117 -0.015 0.000 1.174 355 I CA 0.400 61.617 61.300 -0.138 0.000 1.347 355 I CB -0.621 37.184 38.000 -0.326 0.000 1.473 355 I HN -0.232 nan 8.210 nan 0.000 0.595 356 T N 4.213 118.765 114.554 -0.003 0.000 2.815 356 T HA 0.781 5.130 4.350 -0.001 0.000 0.289 356 T C 0.343 175.075 174.700 0.053 0.000 1.000 356 T CA -0.603 61.540 62.100 0.072 0.000 0.958 356 T CB 2.039 70.938 68.868 0.051 0.000 0.944 356 T HN 0.860 nan 8.240 nan 0.000 0.442 357 G N 2.114 110.985 108.800 0.117 0.000 2.317 357 G HA2 0.511 4.470 3.960 -0.001 0.000 0.293 357 G HA3 0.511 4.470 3.960 -0.001 0.000 0.293 357 G C -2.138 172.850 174.900 0.147 0.000 1.287 357 G CA -0.718 44.435 45.100 0.089 0.000 0.850 357 G HN 0.649 nan 8.290 nan 0.000 0.515 358 E N -1.061 119.201 120.200 0.103 0.000 2.308 358 E HA 0.607 4.957 4.350 -0.001 0.000 0.275 358 E C -1.529 175.119 176.600 0.080 0.000 0.890 358 E CA -0.687 55.777 56.400 0.107 0.000 0.754 358 E CB 2.627 32.366 29.700 0.066 0.000 1.207 358 E HN 0.435 nan 8.360 nan 0.000 0.426 359 V N 2.849 122.817 119.914 0.091 0.000 2.604 359 V HA 0.451 4.570 4.120 -0.001 0.000 0.305 359 V C -0.443 175.674 176.094 0.039 0.000 1.043 359 V CA -0.615 61.719 62.300 0.058 0.000 0.888 359 V CB 2.093 33.954 31.823 0.064 0.000 0.995 359 V HN 0.758 nan 8.190 nan 0.000 0.429 360 T N 6.577 121.147 114.554 0.026 0.000 2.771 360 T HA 0.742 5.091 4.350 -0.001 0.000 0.281 360 T C -0.448 174.263 174.700 0.018 0.000 0.982 360 T CA -0.243 61.867 62.100 0.018 0.000 0.978 360 T CB 0.710 69.589 68.868 0.017 0.000 0.930 360 T HN 0.365 nan 8.240 nan 0.000 0.447 361 L N 2.084 123.309 121.223 0.004 0.000 2.333 361 L HA 0.642 4.981 4.340 -0.001 0.000 0.263 361 L C 0.008 176.877 176.870 -0.000 0.000 1.014 361 L CA -1.067 53.781 54.840 0.013 0.000 0.820 361 L CB 2.227 44.261 42.059 -0.042 0.000 1.352 361 L HN 0.539 nan 8.230 nan 0.000 0.421 362 E N 2.021 122.238 120.200 0.028 0.000 2.155 362 E HA 0.495 4.844 4.350 -0.001 0.000 0.264 362 E C -1.579 175.012 176.600 -0.015 0.000 0.886 362 E CA -0.555 55.845 56.400 0.001 0.000 0.752 362 E CB 1.241 30.954 29.700 0.022 0.000 1.133 362 E HN 0.451 nan 8.360 nan 0.000 0.414 363 L N 4.681 125.805 121.223 -0.165 0.000 2.307 363 L HA 0.523 4.862 4.340 -0.001 0.000 0.282 363 L C 0.982 177.721 176.870 -0.218 0.000 1.051 363 L CA -0.577 54.078 54.840 -0.309 0.000 0.804 363 L CB 1.294 42.850 42.059 -0.838 0.000 1.197 363 L HN 0.609 nan 8.230 nan 0.000 0.431 364 R N 1.717 122.215 120.500 -0.003 0.000 2.400 364 R HA 0.488 4.827 4.340 -0.001 0.000 0.112 364 R C -0.364 176.076 176.300 0.232 0.000 1.488 364 R CA -0.837 55.351 56.100 0.147 0.000 1.275 364 R CB 0.472 30.826 30.300 0.089 0.000 1.084 364 R HN 0.475 nan 8.270 nan 0.000 0.426 365 R N 0.642 121.225 120.500 0.139 0.000 2.460 365 R HA 0.387 4.726 4.340 -0.001 0.000 0.303 365 R C 0.207 176.482 176.300 -0.041 0.000 0.968 365 R CA 0.173 56.347 56.100 0.123 0.000 0.889 365 R CB 1.652 32.062 30.300 0.184 0.000 1.123 365 R HN 0.727 nan 8.270 nan 0.000 0.455 366 G N 2.763 111.322 108.800 -0.402 0.000 2.651 366 G HA2 -0.396 3.563 3.960 -0.001 0.000 0.315 366 G HA3 -0.396 3.563 3.960 -0.001 0.000 0.315 366 G C 0.265 174.984 174.900 -0.301 0.000 1.258 366 G CA 0.360 44.885 45.100 -0.958 0.000 1.002 366 G HN 0.671 nan 8.290 nan 0.000 0.551 367 N N 2.192 120.809 118.700 -0.138 0.000 2.295 367 N HA 0.167 4.907 4.740 -0.001 0.000 0.221 367 N C -0.254 175.327 175.510 0.118 0.000 1.129 367 N CA 0.585 53.688 53.050 0.089 0.000 0.836 367 N CB 0.382 38.935 38.487 0.111 0.000 1.040 367 N HN 0.573 nan 8.380 nan 0.000 0.494 368 D N 0.987 121.420 120.400 0.056 0.000 2.347 368 D HA 0.164 4.803 4.640 -0.001 0.000 0.235 368 D C -0.654 175.685 176.300 0.065 0.000 1.149 368 D CA -0.294 53.701 54.000 -0.008 0.000 0.850 368 D CB 0.108 40.916 40.800 0.013 0.000 1.061 368 D HN 0.197 nan 8.370 nan 0.000 0.487 369 Y N -0.028 120.256 120.300 -0.027 0.000 2.689 369 Y HA 0.711 5.260 4.550 -0.001 0.000 0.333 369 Y C -1.399 174.485 175.900 -0.026 0.000 1.208 369 Y CA -1.229 56.845 58.100 -0.043 0.000 1.055 369 Y CB 0.787 39.209 38.460 -0.064 0.000 1.304 369 Y HN 0.124 nan 8.280 nan 0.000 0.455 370 S N 1.217 117.012 115.700 0.159 0.000 2.548 370 S HA 0.655 5.124 4.470 -0.001 0.000 0.286 370 S C -1.003 173.703 174.600 0.177 0.000 1.098 370 S CA -0.831 57.414 58.200 0.075 0.000 0.930 370 S CB 1.438 64.650 63.200 0.020 0.000 1.070 370 S HN 0.597 nan 8.310 nan 0.000 0.480 371 I N 2.928 123.573 120.570 0.124 0.000 2.342 371 I HA 0.234 4.404 4.170 -0.001 0.000 0.291 371 I C 0.466 176.611 176.117 0.048 0.000 1.010 371 I CA -0.210 61.151 61.300 0.101 0.000 1.308 371 I CB 0.768 38.816 38.000 0.080 0.000 1.400 371 I HN 0.591 nan 8.210 nan 0.000 0.488 372 L N 5.085 126.331 121.223 0.038 0.000 2.425 372 L HA 0.291 4.630 4.340 -0.001 0.000 0.215 372 L C 0.679 177.558 176.870 0.016 0.000 1.065 372 L CA 0.383 55.237 54.840 0.023 0.000 0.842 372 L CB 0.074 42.147 42.059 0.022 0.000 1.033 372 L HN 0.664 nan 8.230 nan 0.000 0.474 373 N N -1.314 117.396 118.700 0.016 0.000 2.598 373 N HA 0.332 5.072 4.740 -0.001 0.000 0.263 373 N C -1.517 173.999 175.510 0.010 0.000 1.254 373 N CA -0.288 52.770 53.050 0.012 0.000 0.863 373 N CB 2.379 40.876 38.487 0.016 0.000 1.586 373 N HN -0.268 nan 8.380 nan 0.000 0.491 374 T N 1.042 115.599 114.554 0.005 0.000 3.011 374 T HA 0.446 4.796 4.350 -0.001 0.000 0.303 374 T C -1.101 173.606 174.700 0.012 0.000 0.997 374 T CA -0.554 61.546 62.100 -0.000 0.000 1.007 374 T CB 1.151 70.000 68.868 -0.032 0.000 1.017 374 T HN 0.399 nan 8.240 nan 0.000 0.443 375 V N 0.065 119.990 119.914 0.019 0.000 2.925 375 V HA 1.034 5.153 4.120 -0.001 0.000 0.311 375 V C -0.631 175.476 176.094 0.021 0.000 1.104 375 V CA -0.742 61.574 62.300 0.025 0.000 0.954 375 V CB 2.032 33.872 31.823 0.028 0.000 1.022 375 V HN 0.903 nan 8.190 nan 0.000 0.427 376 S N 1.494 117.205 115.700 0.018 0.000 2.560 376 S HA 0.337 4.806 4.470 -0.001 0.000 0.283 376 S C 0.296 174.898 174.600 0.004 0.000 1.141 376 S CA 0.131 58.334 58.200 0.007 0.000 0.902 376 S CB 1.895 65.083 63.200 -0.020 0.000 1.104 376 S HN 1.206 nan 8.310 nan 0.000 0.454 377 E N 2.653 122.855 120.200 0.003 0.000 2.418 377 E HA 0.006 4.356 4.350 -0.001 0.000 0.197 377 E C 0.385 176.977 176.600 -0.012 0.000 1.026 377 E CA 0.564 56.964 56.400 -0.000 0.000 0.862 377 E CB -0.179 29.523 29.700 0.004 0.000 0.799 377 E HN 0.442 nan 8.360 nan 0.000 0.518 378 N N 0.655 119.339 118.700 -0.027 0.000 2.203 378 N HA 0.180 4.920 4.740 -0.001 0.000 0.207 378 N C -0.147 175.324 175.510 -0.065 0.000 1.130 378 N CA -0.057 52.962 53.050 -0.052 0.000 0.861 378 N CB 0.448 38.887 38.487 -0.079 0.000 1.005 378 N HN 0.164 nan 8.380 nan 0.000 0.507 379 L N 1.064 122.266 121.223 -0.034 0.000 2.525 379 L HA -0.007 4.332 4.340 -0.001 0.000 0.278 379 L C 1.562 178.427 176.870 -0.008 0.000 1.218 379 L CA 0.416 55.250 54.840 -0.010 0.000 0.878 379 L CB 0.481 42.569 42.059 0.049 0.000 1.127 379 L HN 0.181 nan 8.230 nan 0.000 0.492 380 T N -1.172 113.383 114.554 0.001 0.000 3.040 380 T HA 0.020 4.369 4.350 -0.001 0.000 0.250 380 T C 0.093 174.809 174.700 0.027 0.000 1.058 380 T CA -0.172 61.927 62.100 -0.001 0.000 0.988 380 T CB -0.172 68.690 68.868 -0.010 0.000 0.993 380 T HN 0.357 nan 8.240 nan 0.000 0.519 381 Y N 2.787 123.067 120.300 -0.033 0.000 2.359 381 Y HA 0.505 5.054 4.550 -0.001 0.000 0.334 381 Y C -0.304 175.588 175.900 -0.013 0.000 1.058 381 Y CA -0.880 57.209 58.100 -0.018 0.000 1.244 381 Y CB 0.548 38.995 38.460 -0.022 0.000 1.187 381 Y HN -0.029 nan 8.280 nan 0.000 0.510 382 K N 8.627 128.537 120.400 -0.817 0.000 2.578 382 K HA 0.220 4.539 4.320 -0.001 0.000 0.250 382 K C -2.067 174.108 176.600 -0.709 0.000 0.955 382 K CA -1.802 54.147 56.287 -0.563 0.000 0.825 382 K CB 1.976 34.321 32.500 -0.258 0.000 1.151 382 K HN 0.410 nan 8.250 nan 0.000 0.432 383 P HA -0.263 nan 4.420 nan 0.000 0.217 383 P C 0.069 177.263 177.300 -0.176 0.000 1.148 383 P CA 1.530 64.475 63.100 -0.258 0.000 0.834 383 P CB 0.231 31.912 31.700 -0.032 0.000 0.783 394 V N -0.793 119.047 119.914 -0.123 0.000 2.788 394 V HA 0.542 4.661 4.120 -0.001 0.000 0.251 394 V C 0.349 176.503 176.094 0.099 0.000 1.068 394 V CA 0.987 63.288 62.300 0.002 0.000 1.090 394 V CB -0.796 31.072 31.823 0.075 0.000 0.710 394 V HN 1.028 nan 8.190 nan 0.000 0.467 395 F N 0.276 120.219 119.950 -0.012 0.000 2.601 395 F HA 0.896 5.422 4.527 -0.001 0.000 0.309 395 F C -0.453 175.342 175.800 -0.008 0.000 1.089 395 F CA -0.749 57.246 58.000 -0.009 0.000 0.940 395 F CB 1.010 40.005 39.000 -0.008 0.000 1.273 395 F HN 0.059 nan 8.300 nan 0.000 0.450 396 S N 1.092 116.915 115.700 0.205 0.000 2.718 396 S HA 0.635 5.104 4.470 -0.001 0.000 0.300 396 S C -2.398 172.321 174.600 0.198 0.000 1.117 396 S CA -1.552 56.708 58.200 0.099 0.000 1.002 396 S CB 1.889 65.121 63.200 0.054 0.000 1.092 396 S HN 0.503 nan 8.310 nan 0.000 0.542 397 P HA -0.058 nan 4.420 nan 0.000 0.216 397 P C 0.335 177.691 177.300 0.093 0.000 1.150 397 P CA 1.334 64.501 63.100 0.111 0.000 0.837 397 P CB -0.115 31.619 31.700 0.057 0.000 0.786 398 D N -1.333 119.110 120.400 0.072 0.000 2.178 398 D HA -0.131 4.508 4.640 -0.001 0.000 0.202 398 D C 1.591 177.925 176.300 0.056 0.000 0.974 398 D CA 0.868 54.900 54.000 0.052 0.000 0.841 398 D CB -0.413 40.409 40.800 0.037 0.000 0.953 398 D HN 0.129 nan 8.370 nan 0.000 0.478 399 D N -0.095 120.358 120.400 0.087 0.000 2.117 399 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 399 D C 2.064 178.380 176.300 0.027 0.000 0.987 399 D CA 0.704 54.746 54.000 0.070 0.000 0.829 399 D CB 0.005 40.880 40.800 0.125 0.000 0.961 399 D HN 0.017 nan 8.370 nan 0.000 0.460 400 R N 0.845 121.374 120.500 0.048 0.000 2.115 400 R HA 0.032 4.371 4.340 -0.001 0.000 0.230 400 R C 2.265 178.563 176.300 -0.003 0.000 1.111 400 R CA 0.570 56.664 56.100 -0.010 0.000 0.976 400 R CB -0.562 29.757 30.300 0.031 0.000 0.870 400 R HN 0.179 nan 8.270 nan 0.000 0.445 401 I N -0.506 120.075 120.570 0.019 0.000 2.286 401 I HA -0.152 4.018 4.170 -0.001 0.000 0.248 401 I C 2.147 178.265 176.117 0.001 0.000 1.115 401 I CA 1.449 62.755 61.300 0.011 0.000 1.392 401 I CB -0.540 37.470 38.000 0.018 0.000 1.065 401 I HN 0.396 nan 8.210 nan 0.000 0.418 402 G N -0.135 108.665 108.800 0.000 0.000 2.404 402 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.215 402 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.215 402 G C 1.562 176.452 174.900 -0.017 0.000 1.174 402 G CA 0.262 45.359 45.100 -0.006 0.000 0.780 402 G HN 0.290 nan 8.290 nan 0.000 0.537 403 Q N 0.234 120.016 119.800 -0.030 0.000 2.124 403 Q HA -0.026 4.313 4.340 -0.001 0.000 0.202 403 Q C 2.606 178.583 176.000 -0.037 0.000 0.977 403 Q CA 1.052 56.827 55.803 -0.045 0.000 0.850 403 Q CB -0.284 28.406 28.738 -0.080 0.000 0.901 403 Q HN 0.521 nan 8.270 nan 0.000 0.429 404 L N 0.032 121.237 121.223 -0.030 0.000 2.056 404 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 404 L C 2.478 179.338 176.870 -0.016 0.000 1.078 404 L CA 1.606 56.432 54.840 -0.022 0.000 0.749 404 L CB -0.609 41.441 42.059 -0.014 0.000 0.901 404 L HN 0.165 nan 8.230 nan 0.000 0.433 405 T N -0.470 114.077 114.554 -0.013 0.000 2.833 405 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 405 T C 1.882 176.575 174.700 -0.012 0.000 1.054 405 T CA 0.969 63.063 62.100 -0.010 0.000 1.135 405 T CB -0.092 68.773 68.868 -0.006 0.000 0.869 405 T HN 0.124 nan 8.240 nan 0.000 0.466 406 M N 1.006 120.597 119.600 -0.015 0.000 2.446 406 M HA 0.052 4.532 4.480 -0.001 0.000 0.263 406 M C 1.868 178.157 176.300 -0.017 0.000 1.066 406 M CA 0.971 56.261 55.300 -0.016 0.000 1.087 406 M CB -0.830 31.759 32.600 -0.019 0.000 1.406 406 M HN 0.114 nan 8.290 nan 0.000 0.459 407 R N -0.013 120.476 120.500 -0.018 0.000 2.236 407 R HA 0.026 4.365 4.340 -0.001 0.000 0.208 407 R C 1.444 177.733 176.300 -0.018 0.000 1.036 407 R CA 0.375 56.464 56.100 -0.019 0.000 1.001 407 R CB -0.786 29.502 30.300 -0.020 0.000 0.896 407 R HN 0.399 nan 8.270 nan 0.000 0.464 408 N N 1.446 120.137 118.700 -0.016 0.000 2.091 408 N HA -0.159 4.580 4.740 -0.001 0.000 0.193 408 N C 1.887 177.387 175.510 -0.017 0.000 1.021 408 N CA 1.118 54.159 53.050 -0.015 0.000 0.862 408 N CB -0.382 38.099 38.487 -0.010 0.000 1.018 408 N HN 0.199 nan 8.380 nan 0.000 0.429 409 L N 0.213 121.427 121.223 -0.016 0.000 2.017 409 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 409 L C 2.018 178.875 176.870 -0.022 0.000 1.073 409 L CA 1.531 56.361 54.840 -0.016 0.000 0.745 409 L CB -0.482 41.569 42.059 -0.014 0.000 0.894 409 L HN 0.151 nan 8.230 nan 0.000 0.432 410 D N 0.154 120.540 120.400 -0.023 0.000 2.178 410 D HA -0.157 4.482 4.640 -0.001 0.000 0.202 410 D C 2.190 178.469 176.300 -0.035 0.000 0.974 410 D CA 0.898 54.883 54.000 -0.026 0.000 0.841 410 D CB 0.078 40.865 40.800 -0.022 0.000 0.953 410 D HN 0.238 nan 8.370 nan 0.000 0.478 411 I N -0.019 120.530 120.570 -0.034 0.000 2.226 411 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 411 I C 2.238 178.317 176.117 -0.063 0.000 1.100 411 I CA 1.152 62.425 61.300 -0.044 0.000 1.374 411 I CB -0.478 37.501 38.000 -0.036 0.000 1.057 411 I HN 0.074 nan 8.210 nan 0.000 0.413 412 T N 0.182 114.705 114.554 -0.051 0.000 2.684 412 T HA -0.190 4.159 4.350 -0.001 0.000 0.267 412 T C 1.511 176.165 174.700 -0.077 0.000 1.036 412 T CA 1.634 63.700 62.100 -0.057 0.000 1.148 412 T CB -0.327 68.524 68.868 -0.028 0.000 0.863 412 T HN 0.315 nan 8.240 nan 0.000 0.436 413 D N 0.804 121.168 120.400 -0.061 0.000 2.123 413 D HA -0.075 4.564 4.640 -0.001 0.000 0.196 413 D C 2.303 178.544 176.300 -0.097 0.000 0.992 413 D CA 1.267 55.228 54.000 -0.066 0.000 0.833 413 D CB -0.578 40.194 40.800 -0.046 0.000 0.954 413 D HN 0.329 nan 8.370 nan 0.000 0.455 414 T N 0.341 114.839 114.554 -0.093 0.000 2.821 414 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 414 T C 1.921 176.509 174.700 -0.186 0.000 1.046 414 T CA 0.656 62.695 62.100 -0.101 0.000 1.139 414 T CB 0.109 68.939 68.868 -0.064 0.000 0.871 414 T HN 0.119 nan 8.240 nan 0.000 0.454 415 R N 0.930 121.285 120.500 -0.241 0.000 2.091 415 R HA -0.114 4.225 4.340 -0.001 0.000 0.238 415 R C 2.261 178.142 176.300 -0.699 0.000 1.136 415 R CA 1.316 57.136 56.100 -0.468 0.000 0.959 415 R CB -0.052 30.006 30.300 -0.404 0.000 0.856 415 R HN 0.271 nan 8.270 nan 0.000 0.437 416 E N 0.549 120.525 120.200 -0.373 0.000 2.110 416 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 416 E C 1.899 178.381 176.600 -0.196 0.000 0.988 416 E CA 0.928 57.215 56.400 -0.187 0.000 0.804 416 E CB 0.000 29.667 29.700 -0.055 0.000 0.745 416 E HN 0.219 nan 8.360 nan 0.000 0.458 417 K N 0.667 120.912 120.400 -0.258 0.000 2.057 417 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 417 K C 2.401 178.757 176.600 -0.407 0.000 1.049 417 K CA 0.551 56.592 56.287 -0.409 0.000 0.931 417 K CB -0.557 31.745 32.500 -0.330 0.000 0.714 417 K HN 0.198 nan 8.250 nan 0.000 0.440 418 L N -0.315 120.787 121.223 -0.202 0.000 2.079 418 L HA -0.152 4.187 4.340 -0.001 0.000 0.210 418 L C 2.466 179.378 176.870 0.070 0.000 1.081 418 L CA 1.346 56.174 54.840 -0.020 0.000 0.752 418 L CB -0.504 41.487 42.059 -0.113 0.000 0.896 418 L HN 0.097 nan 8.230 nan 0.000 0.433 419 F N -0.245 119.688 119.950 -0.030 0.000 2.113 419 F HA -0.149 4.377 4.527 -0.001 0.000 0.297 419 F C 2.588 178.362 175.800 -0.043 0.000 1.103 419 F CA 0.562 58.548 58.000 -0.024 0.000 1.248 419 F CB -0.727 38.252 39.000 -0.034 0.000 0.999 419 F HN 0.115 nan 8.300 nan 0.000 0.475 420 G N -0.622 108.220 108.800 0.070 0.000 2.440 420 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 420 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 420 G C 1.340 176.242 174.900 0.003 0.000 1.154 420 G CA 0.703 45.777 45.100 -0.043 0.000 0.767 420 G HN 0.380 nan 8.290 nan 0.000 0.552 421 Y N 0.971 121.306 120.300 0.058 0.000 2.224 421 Y HA -0.029 4.520 4.550 -0.001 0.000 0.289 421 Y C 3.209 179.138 175.900 0.047 0.000 1.146 421 Y CA 0.387 58.511 58.100 0.039 0.000 1.182 421 Y CB -0.001 38.473 38.460 0.023 0.000 0.983 421 Y HN 0.294 nan 8.280 nan 0.000 0.524 422 A N 0.401 123.355 122.820 0.222 0.000 1.898 422 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 422 A C 2.153 179.802 177.584 0.108 0.000 1.181 422 A CA 1.734 53.862 52.037 0.153 0.000 0.620 422 A CB -0.571 18.525 19.000 0.161 0.000 0.819 422 A HN 0.405 nan 8.150 nan 0.000 0.442 423 K N -0.114 120.346 120.400 0.099 0.000 2.009 423 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 423 K C 1.895 178.531 176.600 0.060 0.000 1.049 423 K CA 2.098 58.421 56.287 0.061 0.000 0.929 423 K CB -0.450 32.077 32.500 0.045 0.000 0.714 423 K HN 0.558 nan 8.250 nan 0.000 0.440 424 T N -2.833 111.769 114.554 0.079 0.000 3.163 424 T HA 0.139 4.489 4.350 -0.001 0.000 0.260 424 T C 1.243 175.985 174.700 0.070 0.000 1.156 424 T CA 0.769 62.913 62.100 0.074 0.000 1.072 424 T CB -0.077 68.846 68.868 0.092 0.000 0.937 424 T HN 0.541 nan 8.240 nan 0.000 0.528 425 G N 0.674 109.517 108.800 0.072 0.000 2.195 425 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.246 425 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.246 425 G C 0.709 175.640 174.900 0.052 0.000 0.984 425 G CA 0.257 45.389 45.100 0.054 0.000 0.633 425 G HN 0.506 nan 8.290 nan 0.000 0.525 426 L N -0.217 121.049 121.223 0.070 0.000 2.012 426 L HA 0.153 4.492 4.340 -0.001 0.000 0.210 426 L C 1.502 178.383 176.870 0.017 0.000 1.073 426 L CA 1.334 56.191 54.840 0.028 0.000 0.748 426 L CB -0.216 41.843 42.059 -0.000 0.000 0.891 426 L HN 0.298 nan 8.230 nan 0.000 0.431 427 L N -1.660 119.601 121.223 0.063 0.000 2.322 427 L HA 0.186 4.525 4.340 -0.001 0.000 0.279 427 L C 1.388 178.291 176.870 0.055 0.000 1.036 427 L CA -0.435 54.438 54.840 0.055 0.000 0.807 427 L CB 1.826 43.943 42.059 0.097 0.000 1.226 427 L HN -0.101 nan 8.230 nan 0.000 0.433 428 S N 0.509 116.232 115.700 0.039 0.000 2.355 428 S HA -0.051 4.419 4.470 -0.001 0.000 0.222 428 S C 0.514 175.143 174.600 0.048 0.000 1.031 428 S CA 1.071 59.292 58.200 0.035 0.000 0.993 428 S CB 0.043 63.258 63.200 0.024 0.000 0.859 428 S HN 0.817 nan 8.310 nan 0.000 0.453 429 S N 0.296 116.030 115.700 0.056 0.000 2.556 429 S HA 0.645 5.115 4.470 -0.001 0.000 0.271 429 S C -0.197 174.459 174.600 0.092 0.000 1.135 429 S CA -0.737 57.506 58.200 0.072 0.000 0.858 429 S CB 1.958 65.192 63.200 0.056 0.000 1.114 429 S HN 0.325 nan 8.310 nan 0.000 0.468 430 S N 1.518 117.299 115.700 0.135 0.000 2.393 430 S HA 0.682 5.151 4.470 -0.001 0.000 0.255 430 S C 1.305 175.965 174.600 0.100 0.000 1.210 430 S CA -0.228 58.058 58.200 0.144 0.000 1.013 430 S CB -0.469 62.896 63.200 0.276 0.000 1.055 430 S HN 1.599 nan 8.310 nan 0.000 0.483 431 A N -0.379 122.484 122.820 0.073 0.000 2.238 431 A HA 0.592 4.912 4.320 -0.001 0.000 0.210 431 A C 2.120 179.755 177.584 0.083 0.000 1.179 431 A CA 0.712 52.776 52.037 0.046 0.000 0.827 431 A CB -1.433 17.562 19.000 -0.009 0.000 0.856 431 A HN 1.104 nan 8.150 nan 0.000 0.488 432 A N 0.777 123.696 122.820 0.164 0.000 1.903 432 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 432 A C 2.258 179.898 177.584 0.093 0.000 1.191 432 A CA 2.399 54.540 52.037 0.172 0.000 0.638 432 A CB -0.679 18.451 19.000 0.216 0.000 0.823 432 A HN 1.141 nan 8.150 nan 0.000 0.451 433 S N -2.969 112.775 115.700 0.074 0.000 2.578 433 S HA 0.533 5.002 4.470 -0.001 0.000 0.231 433 S C 0.776 175.398 174.600 0.038 0.000 0.994 433 S CA 0.806 59.035 58.200 0.048 0.000 0.956 433 S CB 0.143 63.366 63.200 0.039 0.000 0.870 433 S HN 1.822 nan 8.310 nan 0.000 0.494 434 G N 0.803 109.627 108.800 0.040 0.000 2.384 434 G HA2 0.151 4.110 3.960 -0.001 0.000 0.150 434 G HA3 0.151 4.110 3.960 -0.001 0.000 0.150 434 G C -1.282 173.634 174.900 0.026 0.000 1.269 434 G CA -0.286 44.831 45.100 0.028 0.000 1.094 434 G HN 0.545 nan 8.290 nan 0.000 0.467 435 V N 3.369 123.295 119.914 0.021 0.000 2.479 435 V HA 0.367 4.487 4.120 -0.001 0.000 0.281 435 V C -1.730 174.377 176.094 0.022 0.000 1.031 435 V CA -0.522 61.788 62.300 0.017 0.000 1.038 435 V CB 0.877 32.707 31.823 0.011 0.000 0.981 435 V HN 0.457 nan 8.190 nan 0.000 0.478 436 P HA 0.189 nan 4.420 nan 0.000 0.267 436 P C -0.657 176.656 177.300 0.021 0.000 1.200 436 P CA -0.075 63.043 63.100 0.031 0.000 0.772 436 P CB 0.442 32.160 31.700 0.029 0.000 0.855 437 Q N 1.315 121.130 119.800 0.025 0.000 2.310 437 Q HA 0.383 4.722 4.340 -0.001 0.000 0.270 437 Q C -1.184 174.820 176.000 0.008 0.000 1.025 437 Q CA -0.659 55.151 55.803 0.013 0.000 0.772 437 Q CB 1.473 30.220 28.738 0.016 0.000 1.253 437 Q HN 0.104 nan 8.270 nan 0.000 0.450 438 V N 2.952 122.862 119.914 -0.008 0.000 2.508 438 V HA 0.091 4.210 4.120 -0.001 0.000 0.281 438 V C 0.406 176.493 176.094 -0.012 0.000 1.041 438 V CA -0.468 61.819 62.300 -0.022 0.000 1.016 438 V CB 1.016 32.814 31.823 -0.041 0.000 0.984 438 V HN 0.702 nan 8.190 nan 0.000 0.478 439 E N 4.842 125.038 120.200 -0.007 0.000 2.529 439 E HA 0.158 4.507 4.350 -0.001 0.000 0.259 439 E C 0.505 177.100 176.600 -0.007 0.000 0.966 439 E CA 1.062 57.462 56.400 -0.001 0.000 0.937 439 E CB 0.157 29.860 29.700 0.005 0.000 0.923 439 E HN 0.866 nan 8.360 nan 0.000 0.468 440 N N 0.000 118.697 118.700 -0.004 0.000 1.763 440 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 440 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 440 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 440 N HN 0.000 nan 8.380 nan 0.000 0.667