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 1k9m_1_D DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 Q N 0.703 120.501 119.800 -0.003 0.000 2.389 2 Q HA -0.074 4.266 4.340 0.000 0.000 0.320 2 Q C -2.311 173.687 176.000 -0.004 0.000 1.284 2 Q CA 0.485 56.285 55.803 -0.005 0.000 0.829 2 Q CB -1.233 27.500 28.738 -0.008 0.000 0.948 2 Q HN 0.308 nan 8.270 nan 0.000 0.310 3 P HA 0.150 nan 4.420 nan 0.000 0.271 3 P C -0.079 177.220 177.300 -0.001 0.000 1.216 3 P CA 0.007 63.107 63.100 -0.000 0.000 0.771 3 P CB 0.775 32.476 31.700 0.002 0.000 0.864 4 S N 2.357 118.056 115.700 -0.000 0.000 2.598 4 S HA 0.306 4.776 4.470 0.000 0.000 0.256 4 S C 0.246 174.847 174.600 0.002 0.000 1.350 4 S CA -0.020 58.180 58.200 -0.000 0.000 0.984 4 S CB 0.109 63.309 63.200 0.001 0.000 0.930 4 S HN 0.569 nan 8.310 nan 0.000 0.577 5 R N 0.849 121.350 120.500 0.003 0.000 4.287 5 R HA 0.154 4.494 4.340 0.000 0.000 0.240 5 R C -3.364 172.941 176.300 0.008 0.000 1.008 5 R CA -0.958 55.145 56.100 0.006 0.000 1.248 5 R CB -0.148 30.155 30.300 0.005 0.000 1.227 5 R HN 0.479 nan 8.270 nan 0.000 0.590 6 P HA 0.124 nan 4.420 nan 0.000 0.268 6 P C -0.763 176.548 177.300 0.019 0.000 1.208 6 P CA -0.342 62.769 63.100 0.018 0.000 0.777 6 P CB 0.409 32.124 31.700 0.025 0.000 0.875 7 R N 1.031 121.542 120.500 0.019 0.000 2.774 7 R HA 0.256 4.596 4.340 0.000 0.000 0.269 7 R C -0.214 176.111 176.300 0.043 0.000 1.068 7 R CA -0.007 56.102 56.100 0.014 0.000 1.180 7 R CB -0.049 30.252 30.300 0.001 0.000 1.077 7 R HN 0.129 nan 8.270 nan 0.000 0.513 8 K N 1.480 121.907 120.400 0.045 0.000 2.285 8 K HA 0.369 4.689 4.320 0.000 0.000 0.286 8 K C 0.286 177.026 176.600 0.233 0.000 1.072 8 K CA 0.668 57.021 56.287 0.111 0.000 0.913 8 K CB 0.703 33.269 32.500 0.109 0.000 1.067 8 K HN 0.942 nan 8.250 nan 0.000 0.479 9 G N 1.571 110.513 108.800 0.236 0.000 2.787 9 G HA2 -0.235 3.725 3.960 0.000 0.000 0.685 9 G HA3 -0.235 3.725 3.960 0.000 0.000 0.685 9 G C -0.380 174.702 174.900 0.304 0.000 1.437 9 G CA -0.330 44.960 45.100 0.317 0.000 0.872 9 G HN 0.564 nan 8.290 nan 0.000 0.566 10 S N -0.775 115.086 115.700 0.268 0.000 2.586 10 S HA 0.562 5.032 4.470 0.000 0.000 0.274 10 S C 0.961 175.792 174.600 0.385 0.000 1.281 10 S CA -0.656 57.722 58.200 0.296 0.000 1.035 10 S CB 1.036 64.465 63.200 0.381 0.000 0.962 10 S HN 1.001 nan 8.310 nan 0.000 0.512 11 L N 4.773 126.160 121.223 0.273 0.000 2.741 11 L HA 0.396 4.736 4.340 0.000 0.000 0.237 11 L C 1.769 178.735 176.870 0.160 0.000 1.178 11 L CA 0.515 55.495 54.840 0.233 0.000 0.973 11 L CB -0.175 41.957 42.059 0.121 0.000 1.255 11 L HN 0.936 nan 8.230 nan 0.000 0.498 12 G N -2.135 106.766 108.800 0.168 0.000 3.088 12 G HA2 -0.023 3.937 3.960 0.000 0.000 0.217 12 G HA3 -0.023 3.937 3.960 0.000 0.000 0.217 12 G C 0.507 175.243 174.900 -0.273 0.000 1.159 12 G CA 0.044 45.094 45.100 -0.084 0.000 0.760 12 G HN 0.238 nan 8.290 nan 0.000 0.550 13 F N 1.310 121.245 119.950 -0.025 0.000 2.908 13 F HA 0.520 5.047 4.527 0.000 0.000 0.328 13 F C 1.046 176.782 175.800 -0.108 0.000 1.211 13 F CA -1.079 56.871 58.000 -0.083 0.000 1.291 13 F CB 0.976 39.893 39.000 -0.138 0.000 0.962 13 F HN 0.089 nan 8.300 nan 0.000 0.505 14 G N 0.072 108.924 108.800 0.086 0.000 2.816 14 G HA2 0.649 4.609 3.960 0.000 0.000 0.288 14 G HA3 0.649 4.609 3.960 0.000 0.000 0.288 14 G C -2.354 172.572 174.900 0.043 0.000 1.334 14 G CA -1.286 43.853 45.100 0.065 0.000 0.978 14 G HN -0.038 nan 8.290 nan 0.000 0.493 15 P HA 0.276 nan 4.420 nan 0.000 0.270 15 P C -0.571 176.750 177.300 0.034 0.000 1.223 15 P CA -0.412 62.734 63.100 0.076 0.000 0.785 15 P CB 1.039 32.785 31.700 0.077 0.000 0.923 16 R N 0.855 121.372 120.500 0.029 0.000 4.556 16 R HA 0.099 4.439 4.340 0.000 0.000 0.197 16 R C 0.828 177.198 176.300 0.115 0.000 1.791 16 R CA -0.016 56.016 56.100 -0.114 0.000 1.526 16 R CB -0.598 29.602 30.300 -0.167 0.000 1.410 16 R HN 0.476 nan 8.270 nan 0.000 0.826 17 K N -0.801 119.694 120.400 0.158 0.000 2.210 17 K HA 0.429 4.749 4.320 0.000 0.000 0.236 17 K C -0.435 176.329 176.600 0.273 0.000 1.016 17 K CA -0.909 55.497 56.287 0.198 0.000 0.913 17 K CB 1.320 33.895 32.500 0.126 0.000 1.141 17 K HN -0.031 nan 8.250 nan 0.000 0.462 18 R N 0.805 121.417 120.500 0.187 0.000 2.590 18 R HA 0.013 4.353 4.340 0.000 0.000 0.274 18 R C 0.121 176.545 176.300 0.206 0.000 1.061 18 R CA -0.025 56.206 56.100 0.218 0.000 1.081 18 R CB 0.846 31.248 30.300 0.171 0.000 0.984 18 R HN 0.651 nan 8.270 nan 0.000 0.448 19 S N 0.926 116.734 115.700 0.179 0.000 2.562 19 S HA -0.016 4.454 4.470 0.000 0.000 0.281 19 S C 1.110 175.760 174.600 0.082 0.000 1.333 19 S CA -0.396 57.825 58.200 0.035 0.000 1.052 19 S CB 1.060 64.138 63.200 -0.203 0.000 0.884 19 S HN 0.604 nan 8.310 nan 0.000 0.506 20 T N 3.526 118.106 114.554 0.042 0.000 2.904 20 T HA 0.072 4.422 4.350 0.000 0.000 0.267 20 T C 0.264 174.987 174.700 0.039 0.000 1.059 20 T CA 0.892 63.022 62.100 0.049 0.000 1.137 20 T CB -0.007 68.880 68.868 0.031 0.000 0.879 20 T HN 0.507 nan 8.240 nan 0.000 0.467 21 S N 0.182 115.878 115.700 -0.006 0.000 2.557 21 S HA 0.289 4.759 4.470 0.000 0.000 0.291 21 S C 0.578 175.130 174.600 -0.079 0.000 1.116 21 S CA -0.749 57.441 58.200 -0.017 0.000 0.992 21 S CB 2.546 65.730 63.200 -0.026 0.000 1.028 21 S HN 0.364 nan 8.310 nan 0.000 0.484 22 E N 1.920 122.095 120.200 -0.041 0.000 2.358 22 E HA -0.023 4.327 4.350 0.000 0.000 0.195 22 E C -0.179 176.347 176.600 -0.123 0.000 1.010 22 E CA 0.669 57.006 56.400 -0.105 0.000 0.856 22 E CB 0.310 30.038 29.700 0.048 0.000 0.795 22 E HN 0.484 nan 8.360 nan 0.000 0.504 23 T N 3.109 117.610 114.554 -0.088 0.000 2.744 23 T HA 0.288 4.638 4.350 0.000 0.000 0.291 23 T C -2.544 172.066 174.700 -0.151 0.000 0.957 23 T CA -1.580 60.455 62.100 -0.107 0.000 1.002 23 T CB 1.594 70.430 68.868 -0.053 0.000 0.919 23 T HN 0.027 nan 8.240 nan 0.000 0.468 24 P HA 0.220 nan 4.420 nan 0.000 0.269 24 P C -0.524 176.577 177.300 -0.330 0.000 1.209 24 P CA -0.459 62.453 63.100 -0.314 0.000 0.776 24 P CB 0.523 31.959 31.700 -0.441 0.000 0.876 25 R N 2.913 123.220 120.500 -0.322 0.000 2.412 25 R HA 0.346 4.686 4.340 0.000 0.000 0.304 25 R C -0.438 175.683 176.300 -0.299 0.000 1.066 25 R CA -0.637 55.320 56.100 -0.239 0.000 0.923 25 R CB -0.140 30.103 30.300 -0.095 0.000 1.156 25 R HN 0.450 nan 8.270 nan 0.000 0.513 26 F N 1.935 121.738 119.950 -0.246 0.000 2.602 26 F HA -0.081 4.446 4.527 0.000 0.000 0.367 26 F C 1.816 177.338 175.800 -0.463 0.000 1.126 26 F CA 0.498 58.224 58.000 -0.458 0.000 1.321 26 F CB 0.575 39.037 39.000 -0.897 0.000 1.094 26 F HN 0.545 nan 8.300 nan 0.000 0.594 27 N N -0.628 117.960 118.700 -0.186 0.000 2.204 27 N HA 0.225 4.965 4.740 0.000 0.000 0.219 27 N C -0.900 174.470 175.510 -0.233 0.000 1.151 27 N CA -0.221 52.724 53.050 -0.175 0.000 0.867 27 N CB 0.644 39.071 38.487 -0.099 0.000 1.043 27 N HN 0.322 nan 8.380 nan 0.000 0.516 28 S N -0.502 114.946 115.700 -0.420 0.000 2.537 28 S HA 0.428 4.898 4.470 0.000 0.000 0.271 28 S C -1.897 172.360 174.600 -0.571 0.000 1.148 28 S CA -0.793 57.195 58.200 -0.353 0.000 0.868 28 S CB 0.892 63.991 63.200 -0.168 0.000 1.115 28 S HN 0.341 nan 8.310 nan 0.000 0.461 29 W N 1.232 122.504 121.300 -0.046 0.000 2.882 29 W HA 0.565 5.225 4.660 0.000 0.000 0.345 29 W C -2.555 173.920 176.519 -0.073 0.000 1.125 29 W CA -1.954 55.342 57.345 -0.082 0.000 1.167 29 W CB 0.268 29.690 29.460 -0.064 0.000 1.431 29 W HN 0.417 nan 8.180 nan 0.000 0.543 30 P HA 0.079 nan 4.420 nan 0.000 0.272 30 P C -0.287 177.056 177.300 0.072 0.000 1.254 30 P CA -0.253 62.902 63.100 0.092 0.000 0.795 30 P CB 0.461 32.198 31.700 0.062 0.000 1.022 31 S N -0.747 114.973 115.700 0.034 0.000 2.610 31 S HA 0.222 4.692 4.470 0.000 0.000 0.273 31 S C -0.140 174.459 174.600 -0.002 0.000 1.274 31 S CA -0.757 57.454 58.200 0.018 0.000 1.023 31 S CB 0.351 63.557 63.200 0.010 0.000 0.962 31 S HN 0.266 nan 8.310 nan 0.000 0.523 32 D N 2.299 122.693 120.400 -0.010 0.000 2.541 32 D HA 0.151 4.791 4.640 0.000 0.000 0.231 32 D C 0.123 176.407 176.300 -0.027 0.000 1.163 32 D CA 0.246 54.231 54.000 -0.026 0.000 1.077 32 D CB 0.130 40.913 40.800 -0.028 0.000 1.110 32 D HN 0.542 nan 8.370 nan 0.000 0.499 33 D N 0.750 121.132 120.400 -0.030 0.000 2.541 33 D HA 0.048 4.688 4.640 0.000 0.000 0.261 33 D C 1.490 177.765 176.300 -0.041 0.000 1.415 33 D CA 0.097 54.079 54.000 -0.030 0.000 1.059 33 D CB 0.301 41.086 40.800 -0.024 0.000 0.971 33 D HN 0.297 nan 8.370 nan 0.000 0.308 34 G N 0.407 109.178 108.800 -0.049 0.000 2.332 34 G HA2 -0.059 3.901 3.960 0.000 0.000 0.311 34 G HA3 -0.059 3.901 3.960 0.000 0.000 0.311 34 G C 0.194 175.047 174.900 -0.078 0.000 1.392 34 G CA -0.137 44.926 45.100 -0.062 0.000 1.110 34 G HN 0.288 nan 8.290 nan 0.000 0.594 35 Q N 0.207 119.948 119.800 -0.099 0.000 2.443 35 Q HA 0.200 4.540 4.340 0.000 0.000 0.232 35 Q C -2.163 173.737 176.000 -0.167 0.000 1.026 35 Q CA -1.219 54.504 55.803 -0.132 0.000 0.924 35 Q CB 0.166 28.812 28.738 -0.152 0.000 1.256 35 Q HN 0.209 nan 8.270 nan 0.000 0.519 36 P HA 0.088 nan 4.420 nan 0.000 0.266 36 P C -0.728 176.404 177.300 -0.280 0.000 1.195 36 P CA 0.343 63.309 63.100 -0.225 0.000 0.768 36 P CB 0.521 32.063 31.700 -0.263 0.000 0.838 37 G N 0.629 109.404 108.800 -0.042 0.000 2.556 37 G HA2 0.346 4.306 3.960 0.000 0.000 0.294 37 G HA3 0.346 4.306 3.960 0.000 0.000 0.294 37 G C -1.368 173.524 174.900 -0.012 0.000 1.516 37 G CA -0.607 44.512 45.100 0.033 0.000 0.824 37 G HN 0.321 nan 8.290 nan 0.000 0.535 38 V N 0.890 120.789 119.914 -0.026 0.000 2.655 38 V HA 0.144 4.264 4.120 0.000 0.000 0.300 38 V C 0.867 176.911 176.094 -0.083 0.000 1.044 38 V CA 0.375 62.622 62.300 -0.088 0.000 1.095 38 V CB 1.337 33.108 31.823 -0.086 0.000 0.952 38 V HN 0.746 nan 8.190 nan 0.000 0.485 39 Q N 3.179 122.914 119.800 -0.109 0.000 2.399 39 Q HA 0.477 4.817 4.340 0.000 0.000 0.307 39 Q C 0.522 176.632 176.000 0.184 0.000 0.933 39 Q CA 0.038 55.824 55.803 -0.028 0.000 0.995 39 Q CB 0.860 29.571 28.738 -0.045 0.000 1.191 39 Q HN 0.990 nan 8.270 nan 0.000 0.426 40 G N 0.246 109.209 108.800 0.271 0.000 2.338 40 G HA2 0.434 4.394 3.960 0.000 0.000 0.295 40 G HA3 0.434 4.394 3.960 0.000 0.000 0.295 40 G C -2.199 173.117 174.900 0.694 0.000 1.461 40 G CA -0.595 44.833 45.100 0.546 0.000 0.817 40 G HN 0.095 nan 8.290 nan 0.000 0.556 41 F N -0.362 119.912 119.950 0.541 0.000 2.817 41 F HA 0.838 5.365 4.527 0.000 0.000 0.317 41 F C -0.628 175.427 175.800 0.426 0.000 1.168 41 F CA 0.102 58.355 58.000 0.422 0.000 0.911 41 F CB 1.596 40.823 39.000 0.378 0.000 1.337 41 F HN 1.323 nan 8.300 nan 0.000 0.464 42 A N 0.781 123.392 122.820 -0.348 0.000 2.532 42 A HA 1.001 5.322 4.320 0.000 0.000 0.290 42 A C -0.856 176.624 177.584 -0.174 0.000 1.143 42 A CA -0.228 51.726 52.037 -0.138 0.000 0.728 42 A CB 1.546 20.390 19.000 -0.262 0.000 1.317 42 A HN 1.739 nan 8.150 nan 0.000 0.414 43 G N -1.615 107.096 108.800 -0.147 0.000 2.554 43 G HA2 0.561 4.521 3.960 0.000 0.000 0.306 43 G HA3 0.561 4.521 3.960 0.000 0.000 0.306 43 G C -2.245 172.430 174.900 -0.374 0.000 1.320 43 G CA -0.420 44.624 45.100 -0.093 0.000 0.800 43 G HN 0.674 nan 8.290 nan 0.000 0.481 44 Y N 0.565 120.905 120.300 0.068 0.000 2.338 44 Y HA 0.493 5.043 4.550 0.000 0.000 0.333 44 Y C 0.593 176.468 175.900 -0.042 0.000 0.968 44 Y CA -0.811 57.309 58.100 0.035 0.000 1.123 44 Y CB 2.249 40.768 38.460 0.097 0.000 1.165 44 Y HN 0.551 nan 8.280 nan 0.000 0.452 45 K N 1.759 122.170 120.400 0.018 0.000 2.524 45 K HA 0.231 4.551 4.320 0.000 0.000 0.279 45 K C 0.287 176.606 176.600 -0.469 0.000 0.993 45 K CA 0.834 57.024 56.287 -0.162 0.000 1.030 45 K CB 0.619 33.038 32.500 -0.136 0.000 0.891 45 K HN 0.917 nan 8.250 nan 0.000 0.488 46 A N 3.393 125.774 122.820 -0.733 0.000 1.995 46 A HA 0.452 4.772 4.320 0.000 0.000 0.200 46 A C 0.708 177.640 177.584 -1.087 0.000 1.566 46 A CA 0.963 52.120 52.037 -1.468 0.000 0.895 46 A CB 0.249 18.460 19.000 -1.315 0.000 1.046 46 A HN 0.892 nan 8.150 nan 0.000 0.523 47 G N -1.593 106.672 108.800 -0.892 0.000 2.360 47 G HA2 0.455 4.415 3.960 0.000 0.000 0.276 47 G HA3 0.455 4.415 3.960 0.000 0.000 0.276 47 G C -1.433 173.283 174.900 -0.306 0.000 1.256 47 G CA -0.449 44.327 45.100 -0.540 0.000 0.890 47 G HN 0.225 nan 8.290 nan 0.000 0.486 48 M N 0.791 120.394 119.600 0.005 0.000 2.518 48 M HA 0.679 5.159 4.480 0.000 0.000 0.300 48 M C -0.266 176.157 176.300 0.204 0.000 1.175 48 M CA -0.638 54.709 55.300 0.077 0.000 0.890 48 M CB 2.752 35.378 32.600 0.044 0.000 1.710 48 M HN 1.063 nan 8.290 nan 0.000 0.453 49 T N -2.449 112.200 114.554 0.158 0.000 2.711 49 T HA 0.602 4.952 4.350 0.000 0.000 0.302 49 T C -1.259 173.544 174.700 0.173 0.000 1.373 49 T CA -1.029 61.175 62.100 0.174 0.000 1.000 49 T CB 1.655 70.572 68.868 0.081 0.000 1.483 49 T HN 0.787 nan 8.240 nan 0.000 0.499 50 H N -0.959 118.099 119.070 -0.020 0.000 2.710 50 H HA 0.884 5.440 4.556 0.000 0.000 0.361 50 H C -1.253 174.032 175.328 -0.072 0.000 1.175 50 H CA -1.347 54.688 56.048 -0.023 0.000 1.206 50 H CB 1.389 31.153 29.762 0.004 0.000 1.750 50 H HN 0.686 nan 8.280 nan 0.000 0.553 51 V N 1.354 121.266 119.914 -0.003 0.000 2.925 51 V HA 0.415 4.535 4.120 0.000 0.000 0.311 51 V C -1.069 175.044 176.094 0.031 0.000 1.104 51 V CA -0.759 61.487 62.300 -0.090 0.000 0.954 51 V CB 2.164 33.951 31.823 -0.059 0.000 1.022 51 V HN 0.652 nan 8.190 nan 0.000 0.427 52 V N 6.883 126.832 119.914 0.059 0.000 2.407 52 V HA 0.546 4.666 4.120 0.000 0.000 0.278 52 V C -0.314 175.827 176.094 0.079 0.000 1.037 52 V CA -0.361 62.009 62.300 0.117 0.000 0.900 52 V CB 1.136 33.070 31.823 0.185 0.000 0.983 52 V HN 0.662 nan 8.190 nan 0.000 0.459 53 L N 4.688 125.950 121.223 0.066 0.000 2.301 53 L HA 0.621 4.961 4.340 0.000 0.000 0.264 53 L C -0.178 176.719 176.870 0.045 0.000 1.016 53 L CA -0.567 54.302 54.840 0.048 0.000 0.821 53 L CB 2.190 44.272 42.059 0.038 0.000 1.346 53 L HN 0.352 nan 8.230 nan 0.000 0.429 54 V N 2.033 121.968 119.914 0.036 0.000 2.406 54 V HA 0.248 4.368 4.120 0.000 0.000 0.272 54 V C 0.447 176.559 176.094 0.029 0.000 1.043 54 V CA -0.900 61.419 62.300 0.031 0.000 0.915 54 V CB 0.910 32.748 31.823 0.026 0.000 0.988 54 V HN 0.702 nan 8.190 nan 0.000 0.466 55 N N 4.189 122.907 118.700 0.030 0.000 2.236 55 N HA -0.125 4.615 4.740 0.000 0.000 0.274 55 N C 0.768 176.294 175.510 0.028 0.000 1.339 55 N CA 0.565 53.634 53.050 0.030 0.000 0.845 55 N CB 0.556 39.061 38.487 0.029 0.000 1.091 55 N HN 0.803 nan 8.380 nan 0.000 0.489 56 D N 2.595 123.013 120.400 0.030 0.000 2.327 56 D HA -0.069 4.571 4.640 0.000 0.000 0.205 56 D C -0.193 176.127 176.300 0.033 0.000 0.989 56 D CA 0.143 54.160 54.000 0.027 0.000 0.873 56 D CB 0.295 41.109 40.800 0.024 0.000 0.955 56 D HN 0.648 nan 8.370 nan 0.000 0.515 57 E N 2.008 122.232 120.200 0.039 0.000 2.383 57 E HA -0.018 4.332 4.350 0.000 0.000 0.257 57 E C -1.489 175.131 176.600 0.033 0.000 1.079 57 E CA -1.254 55.172 56.400 0.043 0.000 0.934 57 E CB 1.244 30.971 29.700 0.045 0.000 0.978 57 E HN 0.142 nan 8.360 nan 0.000 0.462 58 P HA -0.153 nan 4.420 nan 0.000 0.222 58 P C 0.145 177.458 177.300 0.022 0.000 1.147 58 P CA 1.033 64.147 63.100 0.024 0.000 0.790 58 P CB 0.349 32.063 31.700 0.024 0.000 0.780 59 N N -0.572 118.142 118.700 0.023 0.000 2.280 59 N HA 0.015 4.755 4.740 0.000 0.000 0.192 59 N C 0.497 176.019 175.510 0.020 0.000 1.109 59 N CA 0.241 53.303 53.050 0.020 0.000 0.855 59 N CB 0.210 38.709 38.487 0.019 0.000 0.974 59 N HN 0.087 nan 8.380 nan 0.000 0.482 60 S N 1.463 117.177 115.700 0.022 0.000 2.513 60 S HA 0.311 4.781 4.470 0.000 0.000 0.276 60 S C -1.763 172.848 174.600 0.019 0.000 1.254 60 S CA -1.391 56.822 58.200 0.022 0.000 1.053 60 S CB 1.459 64.674 63.200 0.026 0.000 0.958 60 S HN -0.101 nan 8.310 nan 0.000 0.491 61 P HA 0.078 nan 4.420 nan 0.000 0.231 61 P C 0.387 177.697 177.300 0.016 0.000 1.158 61 P CA 0.712 63.821 63.100 0.015 0.000 0.763 61 P CB 0.109 31.817 31.700 0.013 0.000 0.805 62 R N -0.411 120.100 120.500 0.018 0.000 2.437 62 R HA 0.096 4.436 4.340 0.000 0.000 0.257 62 R C 0.402 176.715 176.300 0.021 0.000 0.927 62 R CA -0.191 55.920 56.100 0.019 0.000 1.078 62 R CB -0.008 30.305 30.300 0.021 0.000 1.161 62 R HN 0.338 nan 8.270 nan 0.000 0.529 63 E N 0.650 120.863 120.200 0.021 0.000 2.652 63 E HA -0.023 4.327 4.350 0.000 0.000 0.255 63 E C 0.766 177.378 176.600 0.019 0.000 0.952 63 E CA 1.006 57.419 56.400 0.021 0.000 0.947 63 E CB 0.269 29.981 29.700 0.021 0.000 0.912 63 E HN 0.277 nan 8.360 nan 0.000 0.489 64 G N 3.386 112.198 108.800 0.021 0.000 2.213 64 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 64 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 64 G C 0.250 175.163 174.900 0.020 0.000 0.992 64 G CA 0.160 45.272 45.100 0.019 0.000 0.632 64 G HN 0.513 nan 8.290 nan 0.000 0.511 65 M N 0.869 120.483 119.600 0.022 0.000 2.371 65 M HA 0.468 4.948 4.480 0.000 0.000 0.301 65 M C 0.562 176.879 176.300 0.029 0.000 1.173 65 M CA -0.700 54.614 55.300 0.023 0.000 1.020 65 M CB 0.493 33.106 32.600 0.022 0.000 1.490 65 M HN 0.017 nan 8.290 nan 0.000 0.485 66 E N 1.667 121.886 120.200 0.031 0.000 2.425 66 E HA 0.131 4.481 4.350 0.000 0.000 0.258 66 E C -0.882 175.745 176.600 0.045 0.000 1.151 66 E CA 0.378 56.802 56.400 0.041 0.000 0.958 66 E CB 0.695 30.420 29.700 0.040 0.000 0.968 66 E HN 0.478 nan 8.360 nan 0.000 0.451 67 E N 0.108 120.343 120.200 0.057 0.000 2.647 67 E HA 0.116 4.466 4.350 0.000 0.000 0.320 67 E C -1.584 175.062 176.600 0.077 0.000 0.951 67 E CA -0.176 56.259 56.400 0.059 0.000 0.809 67 E CB 1.116 30.845 29.700 0.048 0.000 1.295 67 E HN 0.256 nan 8.360 nan 0.000 0.407 68 T N 2.341 116.946 114.554 0.086 0.000 2.832 68 T HA 0.410 4.760 4.350 0.000 0.000 0.296 68 T C -0.446 174.309 174.700 0.091 0.000 0.968 68 T CA -0.306 61.864 62.100 0.118 0.000 1.107 68 T CB 0.968 69.915 68.868 0.132 0.000 0.916 68 T HN 0.151 nan 8.240 nan 0.000 0.517 69 V N 6.414 126.390 119.914 0.103 0.000 2.638 69 V HA 0.386 4.506 4.120 0.000 0.000 0.306 69 V C -2.424 173.726 176.094 0.093 0.000 1.052 69 V CA -2.250 60.097 62.300 0.078 0.000 0.885 69 V CB 2.093 33.951 31.823 0.059 0.000 0.999 69 V HN 0.664 nan 8.190 nan 0.000 0.424 70 P HA 0.426 nan 4.420 nan 0.000 0.275 70 P C -1.159 176.174 177.300 0.056 0.000 1.227 70 P CA -0.136 63.007 63.100 0.072 0.000 0.781 70 P CB 1.003 32.727 31.700 0.040 0.000 0.906 71 V N 2.327 122.273 119.914 0.053 0.000 2.888 71 V HA 0.357 4.477 4.120 0.000 0.000 0.309 71 V C -0.292 175.807 176.094 0.008 0.000 1.114 71 V CA -0.477 61.841 62.300 0.029 0.000 0.940 71 V CB 2.549 34.384 31.823 0.021 0.000 1.021 71 V HN 0.408 nan 8.190 nan 0.000 0.426 72 T N 3.395 117.943 114.554 -0.011 0.000 2.749 72 T HA 0.486 4.836 4.350 0.000 0.000 0.287 72 T C -0.168 174.485 174.700 -0.079 0.000 0.970 72 T CA -0.297 61.769 62.100 -0.058 0.000 0.980 72 T CB 1.333 70.167 68.868 -0.056 0.000 0.924 72 T HN 0.386 nan 8.240 nan 0.000 0.456 73 V N 5.588 125.391 119.914 -0.185 0.000 2.530 73 V HA 0.398 4.518 4.120 0.000 0.000 0.282 73 V C 0.156 176.129 176.094 -0.202 0.000 1.048 73 V CA -0.319 61.856 62.300 -0.208 0.000 0.997 73 V CB 0.484 32.074 31.823 -0.387 0.000 0.987 73 V HN 0.767 nan 8.190 nan 0.000 0.477 74 I N 3.971 124.520 120.570 -0.034 0.000 2.478 74 I HA 0.337 4.507 4.170 0.000 0.000 0.287 74 I C 0.003 176.193 176.117 0.122 0.000 1.042 74 I CA -0.506 60.812 61.300 0.030 0.000 1.067 74 I CB 2.061 40.168 38.000 0.179 0.000 1.233 74 I HN 0.595 nan 8.210 nan 0.000 0.431 75 E N 4.871 125.148 120.200 0.127 0.000 2.166 75 E HA 0.131 4.481 4.350 0.000 0.000 0.279 75 E C -0.073 176.670 176.600 0.240 0.000 1.095 75 E CA 0.001 56.528 56.400 0.211 0.000 0.888 75 E CB 0.637 30.485 29.700 0.248 0.000 1.041 75 E HN 0.563 nan 8.360 nan 0.000 0.414 76 T N 0.787 115.471 114.554 0.215 0.000 3.377 76 T HA 0.327 4.677 4.350 0.000 0.000 0.270 76 T C -2.536 172.332 174.700 0.279 0.000 1.586 76 T CA -2.123 60.135 62.100 0.263 0.000 1.487 76 T CB 0.355 69.346 68.868 0.204 0.000 0.994 76 T HN 0.086 nan 8.240 nan 0.000 0.689 77 P HA 0.302 nan 4.420 nan 0.000 0.273 77 P C -2.490 174.934 177.300 0.207 0.000 1.250 77 P CA -1.230 61.967 63.100 0.161 0.000 0.793 77 P CB -0.313 31.461 31.700 0.124 0.000 1.011 78 P HA 0.134 nan 4.420 nan 0.000 0.269 78 P C -0.286 176.998 177.300 -0.026 0.000 1.215 78 P CA 0.747 63.908 63.100 0.102 0.000 0.780 78 P CB 0.330 32.039 31.700 0.015 0.000 0.898 79 M N 1.723 121.215 119.600 -0.180 0.000 2.861 79 M HA 0.516 4.996 4.480 0.000 0.000 0.294 79 M C 0.107 176.253 176.300 -0.257 0.000 1.185 79 M CA -0.715 54.375 55.300 -0.350 0.000 0.809 79 M CB 1.890 34.194 32.600 -0.493 0.000 1.722 79 M HN 0.112 nan 8.290 nan 0.000 0.496 80 R N 0.292 120.690 120.500 -0.170 0.000 2.518 80 R HA 0.491 4.831 4.340 0.000 0.000 0.296 80 R C -1.257 175.092 176.300 0.082 0.000 1.080 80 R CA -0.536 55.568 56.100 0.006 0.000 0.922 80 R CB 1.754 31.972 30.300 -0.136 0.000 1.184 80 R HN 0.792 nan 8.270 nan 0.000 0.445 81 A N 3.143 126.028 122.820 0.109 0.000 2.544 81 A HA 0.185 4.505 4.320 0.000 0.000 0.301 81 A C 1.058 178.605 177.584 -0.060 0.000 1.368 81 A CA -0.322 51.681 52.037 -0.057 0.000 1.045 81 A CB 0.156 19.018 19.000 -0.229 0.000 1.129 81 A HN 0.570 nan 8.150 nan 0.000 0.540 82 V N 1.422 121.311 119.914 -0.042 0.000 3.461 82 V HA 0.328 4.448 4.120 0.000 0.000 0.267 82 V C 1.095 176.944 176.094 -0.409 0.000 1.186 82 V CA 1.488 63.763 62.300 -0.043 0.000 1.154 82 V CB -1.477 30.480 31.823 0.222 0.000 0.802 82 V HN 1.121 nan 8.190 nan 0.000 0.474 83 A N 0.030 122.521 122.820 -0.549 0.000 2.583 83 A HA 0.631 4.951 4.320 0.000 0.000 0.292 83 A C -1.798 175.520 177.584 -0.444 0.000 1.045 83 A CA -0.372 51.213 52.037 -0.752 0.000 0.672 83 A CB 1.448 19.343 19.000 -1.840 0.000 1.283 83 A HN -0.006 nan 8.150 nan 0.000 0.419 84 L N 1.815 122.845 121.223 -0.322 0.000 2.294 84 L HA 0.656 4.996 4.340 0.000 0.000 0.283 84 L C -0.050 176.737 176.870 -0.139 0.000 1.015 84 L CA -0.289 54.437 54.840 -0.191 0.000 0.831 84 L CB 0.943 42.921 42.059 -0.135 0.000 1.217 84 L HN 0.954 nan 8.230 nan 0.000 0.420 85 R N 4.425 124.859 120.500 -0.110 0.000 2.368 85 R HA 0.758 5.098 4.340 0.000 0.000 0.302 85 R C -1.042 175.224 176.300 -0.058 0.000 1.002 85 R CA -0.298 55.748 56.100 -0.091 0.000 0.929 85 R CB 1.465 31.710 30.300 -0.092 0.000 1.073 85 R HN 0.802 nan 8.270 nan 0.000 0.464 86 A N 4.322 127.080 122.820 -0.104 0.000 2.331 86 A HA 0.504 4.824 4.320 0.000 0.000 0.320 86 A C -1.662 175.851 177.584 -0.118 0.000 1.138 86 A CA -0.590 51.429 52.037 -0.030 0.000 0.790 86 A CB 0.755 19.752 19.000 -0.005 0.000 1.206 86 A HN 0.719 nan 8.150 nan 0.000 0.470 87 Y N 0.612 120.919 120.300 0.012 0.000 2.420 87 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 87 Y C 0.630 176.549 175.900 0.032 0.000 1.094 87 Y CA -0.451 57.666 58.100 0.029 0.000 1.126 87 Y CB 1.708 40.187 38.460 0.031 0.000 1.217 87 Y HN 0.791 nan 8.280 nan 0.000 0.462 88 E N 0.931 121.248 120.200 0.194 0.000 2.199 88 E HA 0.350 4.700 4.350 0.000 0.000 0.269 88 E C -1.576 175.105 176.600 0.134 0.000 0.899 88 E CA -1.079 55.401 56.400 0.134 0.000 0.772 88 E CB 1.378 31.135 29.700 0.095 0.000 1.155 88 E HN 0.384 nan 8.360 nan 0.000 0.408 89 D N 2.928 123.391 120.400 0.105 0.000 2.383 89 D HA 0.148 4.788 4.640 0.000 0.000 0.252 89 D C -0.108 176.244 176.300 0.086 0.000 1.166 89 D CA 0.442 54.494 54.000 0.088 0.000 0.879 89 D CB 1.483 42.321 40.800 0.063 0.000 1.164 89 D HN 0.629 nan 8.370 nan 0.000 0.462 90 T N -1.195 113.416 114.554 0.095 0.000 2.865 90 T HA 0.437 4.787 4.350 0.000 0.000 0.294 90 T C -2.313 172.419 174.700 0.054 0.000 1.119 90 T CA -1.750 60.415 62.100 0.109 0.000 1.007 90 T CB 1.834 70.816 68.868 0.189 0.000 1.225 90 T HN -0.155 nan 8.240 nan 0.000 0.515 91 P HA 0.052 nan 4.420 nan 0.000 0.226 91 P C -0.301 176.666 177.300 -0.555 0.000 1.146 91 P CA 0.925 63.838 63.100 -0.312 0.000 0.773 91 P CB -0.228 31.204 31.700 -0.448 0.000 0.772 92 Y N -1.622 118.698 120.300 0.034 0.000 2.734 92 Y HA 0.502 5.052 4.550 0.000 0.000 0.278 92 Y C 1.512 177.438 175.900 0.042 0.000 1.108 92 Y CA -0.031 58.090 58.100 0.035 0.000 1.211 92 Y CB 0.069 38.551 38.460 0.036 0.000 1.182 92 Y HN -0.067 nan 8.280 nan 0.000 0.547 93 G N 0.511 109.377 108.800 0.110 0.000 2.545 93 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 93 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 93 G C -0.762 174.212 174.900 0.123 0.000 1.314 93 G CA -1.030 44.129 45.100 0.098 0.000 0.906 93 G HN 0.168 nan 8.290 nan 0.000 0.563 94 Q N 0.248 120.121 119.800 0.121 0.000 2.235 94 Q HA 0.657 4.997 4.340 0.000 0.000 0.250 94 Q C 0.268 176.424 176.000 0.260 0.000 0.909 94 Q CA -0.169 55.737 55.803 0.172 0.000 0.910 94 Q CB 1.399 30.194 28.738 0.095 0.000 1.223 94 Q HN 0.516 nan 8.270 nan 0.000 0.432 95 R N 2.006 122.686 120.500 0.299 0.000 2.673 95 R HA 0.429 4.769 4.340 0.000 0.000 0.281 95 R C -2.743 173.627 176.300 0.116 0.000 0.991 95 R CA -2.244 53.992 56.100 0.226 0.000 0.896 95 R CB 1.765 32.142 30.300 0.130 0.000 1.201 95 R HN 0.381 nan 8.270 nan 0.000 0.457 96 P HA 0.040 nan 4.420 nan 0.000 0.267 96 P C 0.071 177.268 177.300 -0.173 0.000 1.205 96 P CA 0.096 62.944 63.100 -0.421 0.000 0.765 96 P CB 0.803 32.296 31.700 -0.345 0.000 0.828 97 L N 2.365 123.489 121.223 -0.164 0.000 2.187 97 L HA 0.148 4.488 4.340 0.000 0.000 0.197 97 L C 0.436 177.288 176.870 -0.029 0.000 1.090 97 L CA 1.495 56.304 54.840 -0.052 0.000 0.781 97 L CB 0.222 42.272 42.059 -0.016 0.000 0.956 97 L HN 0.438 nan 8.230 nan 0.000 0.463 98 T N -2.026 112.510 114.554 -0.031 0.000 2.665 98 T HA 0.418 4.768 4.350 0.000 0.000 0.303 98 T C -1.562 173.166 174.700 0.047 0.000 1.334 98 T CA -0.795 61.325 62.100 0.034 0.000 1.011 98 T CB 2.290 71.197 68.868 0.065 0.000 1.573 98 T HN 0.016 nan 8.240 nan 0.000 0.492 99 E N -0.135 120.156 120.200 0.151 0.000 2.366 99 E HA 0.614 4.964 4.350 0.000 0.000 0.278 99 E C -1.662 175.122 176.600 0.307 0.000 0.923 99 E CA -0.854 55.648 56.400 0.168 0.000 0.761 99 E CB 2.787 32.643 29.700 0.260 0.000 1.231 99 E HN 0.314 nan 8.360 nan 0.000 0.443 100 V N 2.492 122.497 119.914 0.153 0.000 2.357 100 V HA 0.384 4.504 4.120 0.000 0.000 0.284 100 V C -0.947 175.220 176.094 0.122 0.000 1.018 100 V CA -0.644 61.818 62.300 0.270 0.000 0.841 100 V CB 0.205 32.090 31.823 0.104 0.000 0.991 100 V HN 0.591 nan 8.190 nan 0.000 0.437 101 W N 2.716 124.149 121.300 0.222 0.000 2.630 101 W HA 0.731 5.391 4.660 0.000 0.000 0.365 101 W C 0.878 177.491 176.519 0.156 0.000 1.270 101 W CA -0.245 57.158 57.345 0.096 0.000 1.291 101 W CB 1.353 30.745 29.460 -0.115 0.000 1.440 101 W HN 0.625 nan 8.180 nan 0.000 0.652 102 T N -3.058 111.703 114.554 0.344 0.000 2.735 102 T HA 0.405 4.755 4.350 0.000 0.000 0.262 102 T C -0.175 174.451 174.700 -0.124 0.000 0.955 102 T CA -0.448 61.690 62.100 0.063 0.000 1.022 102 T CB 1.336 70.156 68.868 -0.080 0.000 1.455 102 T HN 0.444 nan 8.240 nan 0.000 0.583 103 D N -0.968 119.206 120.400 -0.376 0.000 2.399 103 D HA 0.116 4.756 4.640 0.000 0.000 0.269 103 D C -0.168 175.715 176.300 -0.695 0.000 1.105 103 D CA -0.080 53.650 54.000 -0.450 0.000 0.844 103 D CB 0.650 41.383 40.800 -0.111 0.000 1.372 103 D HN 0.604 nan 8.370 nan 0.000 0.517 104 E N 0.932 120.800 120.200 -0.553 0.000 2.052 104 E HA 0.334 4.684 4.350 0.000 0.000 0.283 104 E C -0.840 175.526 176.600 -0.390 0.000 1.071 104 E CA -0.013 56.193 56.400 -0.322 0.000 0.851 104 E CB 0.665 30.288 29.700 -0.127 0.000 1.066 104 E HN 0.041 nan 8.360 nan 0.000 0.396 105 F N 0.844 120.875 119.950 0.135 0.000 2.522 105 F HA 0.195 4.722 4.527 0.000 0.000 0.324 105 F C 0.785 176.691 175.800 0.176 0.000 1.077 105 F CA -1.152 56.951 58.000 0.171 0.000 0.944 105 F CB 1.236 40.315 39.000 0.132 0.000 1.175 105 F HN 0.432 nan 8.300 nan 0.000 0.468 106 H N 1.440 120.721 119.070 0.352 0.000 2.848 106 H HA -0.015 4.541 4.556 0.000 0.000 0.341 106 H C 1.253 176.681 175.328 0.166 0.000 1.060 106 H CA 0.628 56.820 56.048 0.239 0.000 1.444 106 H CB 1.509 31.451 29.762 0.300 0.000 1.446 106 H HN 0.888 nan 8.280 nan 0.000 0.583 107 S N 3.188 118.642 115.700 -0.409 0.000 2.421 107 S HA -0.246 4.224 4.470 0.000 0.000 0.239 107 S C 0.761 175.237 174.600 -0.207 0.000 1.054 107 S CA 1.923 59.950 58.200 -0.288 0.000 1.035 107 S CB -0.107 62.906 63.200 -0.312 0.000 0.840 107 S HN 0.819 nan 8.310 nan 0.000 0.475 108 E N -0.070 119.989 120.200 -0.235 0.000 2.989 108 E HA 0.340 4.690 4.350 0.000 0.000 0.207 108 E C 0.494 177.122 176.600 0.047 0.000 0.989 108 E CA -0.241 56.143 56.400 -0.027 0.000 1.186 108 E CB 0.640 30.350 29.700 0.016 0.000 1.141 108 E HN 0.323 nan 8.360 nan 0.000 0.454 109 L N 1.696 122.933 121.223 0.023 0.000 2.395 109 L HA -0.047 4.293 4.340 0.000 0.000 0.218 109 L C 1.590 178.400 176.870 -0.100 0.000 1.130 109 L CA 1.513 56.306 54.840 -0.078 0.000 0.826 109 L CB 0.074 42.074 42.059 -0.099 0.000 0.941 109 L HN 0.166 nan 8.230 nan 0.000 0.451 110 D N -1.286 119.064 120.400 -0.084 0.000 2.363 110 D HA -0.176 4.464 4.640 0.000 0.000 0.226 110 D C 1.610 177.873 176.300 -0.063 0.000 1.020 110 D CA 0.295 54.239 54.000 -0.095 0.000 0.892 110 D CB -0.228 40.519 40.800 -0.088 0.000 0.900 110 D HN 0.373 nan 8.370 nan 0.000 0.531 111 R N -0.412 120.063 120.500 -0.041 0.000 2.310 111 R HA 0.112 4.452 4.340 0.000 0.000 0.202 111 R C 0.951 177.238 176.300 -0.022 0.000 0.933 111 R CA 0.666 56.752 56.100 -0.023 0.000 1.054 111 R CB 0.429 30.727 30.300 -0.003 0.000 0.985 111 R HN 0.157 nan 8.270 nan 0.000 0.489 112 T N -0.805 113.728 114.554 -0.035 0.000 3.250 112 T HA 0.260 4.610 4.350 0.000 0.000 0.265 112 T C 0.322 174.997 174.700 -0.041 0.000 0.973 112 T CA -0.028 62.057 62.100 -0.026 0.000 1.040 112 T CB 0.507 69.368 68.868 -0.012 0.000 1.167 112 T HN -0.093 nan 8.240 nan 0.000 0.471 113 L N 1.470 122.649 121.223 -0.072 0.000 2.332 113 L HA 0.583 4.923 4.340 0.000 0.000 0.269 113 L C -0.712 176.070 176.870 -0.147 0.000 1.016 113 L CA -1.078 53.700 54.840 -0.102 0.000 0.809 113 L CB 0.913 42.900 42.059 -0.120 0.000 1.280 113 L HN -0.015 nan 8.230 nan 0.000 0.447 114 D N 1.498 121.792 120.400 -0.176 0.000 2.479 114 D HA 0.213 4.853 4.640 0.000 0.000 0.218 114 D C -0.320 175.803 176.300 -0.296 0.000 1.131 114 D CA -0.143 53.743 54.000 -0.190 0.000 0.916 114 D CB 1.264 41.970 40.800 -0.155 0.000 1.022 114 D HN 0.066 nan 8.370 nan 0.000 0.515 115 V N 3.741 123.450 119.914 -0.342 0.000 2.644 115 V HA -0.018 4.102 4.120 0.000 0.000 0.305 115 V C -1.746 174.071 176.094 -0.461 0.000 1.053 115 V CA -0.855 61.113 62.300 -0.553 0.000 1.186 115 V CB -0.230 31.218 31.823 -0.626 0.000 0.895 115 V HN 0.327 nan 8.190 nan 0.000 0.490 116 P HA 0.173 nan 4.420 nan 0.000 0.267 116 P C 0.355 177.623 177.300 -0.054 0.000 1.205 116 P CA 0.056 62.976 63.100 -0.301 0.000 0.765 116 P CB 0.556 32.029 31.700 -0.379 0.000 0.828 117 E N 0.664 120.847 120.200 -0.029 0.000 2.413 117 E HA 0.074 4.424 4.350 0.000 0.000 0.203 117 E C -0.354 176.283 176.600 0.061 0.000 0.957 117 E CA 0.292 56.715 56.400 0.038 0.000 0.950 117 E CB 0.476 30.178 29.700 0.004 0.000 0.957 117 E HN 0.484 nan 8.360 nan 0.000 0.497 118 D N 0.221 120.651 120.400 0.049 0.000 2.479 118 D HA 0.215 4.855 4.640 0.000 0.000 0.246 118 D C -1.458 174.914 176.300 0.120 0.000 1.336 118 D CA -0.284 53.758 54.000 0.070 0.000 0.967 118 D CB 1.485 42.305 40.800 0.035 0.000 1.275 118 D HN 0.021 nan 8.370 nan 0.000 0.577 119 H N 0.409 119.494 119.070 0.026 0.000 2.930 119 H HA 0.288 4.844 4.556 0.000 0.000 0.371 119 H C -1.638 173.723 175.328 0.054 0.000 1.169 119 H CA -0.602 55.467 56.048 0.036 0.000 1.157 119 H CB 1.936 31.739 29.762 0.068 0.000 1.789 119 H HN 0.053 nan 8.280 nan 0.000 0.547 120 D N 5.143 125.248 120.400 -0.492 0.000 2.493 120 D HA 0.208 4.848 4.640 0.000 0.000 0.235 120 D C -1.891 174.073 176.300 -0.560 0.000 1.117 120 D CA -2.032 51.744 54.000 -0.373 0.000 0.930 120 D CB 1.333 42.026 40.800 -0.177 0.000 1.010 120 D HN 0.400 nan 8.370 nan 0.000 0.514 121 P HA -0.120 nan 4.420 nan 0.000 0.215 121 P C 0.542 177.793 177.300 -0.082 0.000 1.157 121 P CA 1.154 64.147 63.100 -0.179 0.000 0.874 121 P CB 0.462 32.164 31.700 0.003 0.000 0.790 122 D N -0.489 119.869 120.400 -0.070 0.000 2.097 122 D HA -0.143 4.497 4.640 0.000 0.000 0.195 122 D C 2.081 178.363 176.300 -0.031 0.000 0.989 122 D CA 1.532 55.511 54.000 -0.034 0.000 0.827 122 D CB -0.938 39.846 40.800 -0.027 0.000 0.966 122 D HN 0.038 nan 8.370 nan 0.000 0.456 123 A N 1.020 123.810 122.820 -0.051 0.000 1.917 123 A HA -0.128 4.192 4.320 0.000 0.000 0.219 123 A C 2.283 179.861 177.584 -0.010 0.000 1.182 123 A CA 2.299 54.318 52.037 -0.030 0.000 0.633 123 A CB -1.094 17.882 19.000 -0.039 0.000 0.819 123 A HN 0.254 nan 8.150 nan 0.000 0.448 124 A N -0.524 122.288 122.820 -0.014 0.000 1.865 124 A HA -0.225 4.095 4.320 0.000 0.000 0.217 124 A C 2.058 179.664 177.584 0.037 0.000 1.191 124 A CA 1.912 53.973 52.037 0.041 0.000 0.623 124 A CB -0.692 18.372 19.000 0.106 0.000 0.826 124 A HN 0.668 nan 8.150 nan 0.000 0.444 125 E N -0.491 119.724 120.200 0.026 0.000 2.118 125 E HA -0.264 4.086 4.350 0.000 0.000 0.195 125 E C 2.033 178.647 176.600 0.024 0.000 0.992 125 E CA 1.451 57.866 56.400 0.023 0.000 0.804 125 E CB -0.125 29.584 29.700 0.015 0.000 0.741 125 E HN 0.769 nan 8.360 nan 0.000 0.458 126 E N 0.343 120.553 120.200 0.017 0.000 2.028 126 E HA -0.282 4.068 4.350 0.000 0.000 0.191 126 E C 2.208 178.824 176.600 0.027 0.000 0.988 126 E CA 1.336 57.747 56.400 0.019 0.000 0.799 126 E CB -0.113 29.592 29.700 0.010 0.000 0.755 126 E HN 0.277 nan 8.360 nan 0.000 0.447 127 Q N 0.470 120.286 119.800 0.026 0.000 2.173 127 Q HA -0.212 4.128 4.340 0.000 0.000 0.208 127 Q C 2.159 178.183 176.000 0.040 0.000 0.989 127 Q CA 2.016 57.838 55.803 0.031 0.000 0.872 127 Q CB -0.156 28.601 28.738 0.031 0.000 0.909 127 Q HN 0.409 nan 8.270 nan 0.000 0.420 128 I N -0.040 120.556 120.570 0.042 0.000 2.163 128 I HA -0.277 3.893 4.170 0.000 0.000 0.240 128 I C 2.493 178.657 176.117 0.079 0.000 1.081 128 I CA 1.283 62.613 61.300 0.050 0.000 1.353 128 I CB -0.325 37.696 38.000 0.035 0.000 1.054 128 I HN 0.213 nan 8.210 nan 0.000 0.407 129 R N 0.698 121.243 120.500 0.075 0.000 2.120 129 R HA -0.161 4.179 4.340 0.000 0.000 0.234 129 R C 1.787 178.139 176.300 0.087 0.000 1.123 129 R CA 1.389 57.552 56.100 0.105 0.000 0.975 129 R CB -0.429 29.915 30.300 0.073 0.000 0.866 129 R HN 0.440 nan 8.270 nan 0.000 0.446 130 D N 0.833 121.267 120.400 0.056 0.000 2.117 130 D HA -0.100 4.540 4.640 0.000 0.000 0.198 130 D C 1.896 178.225 176.300 0.048 0.000 0.982 130 D CA 1.386 55.408 54.000 0.037 0.000 0.828 130 D CB -0.148 40.669 40.800 0.028 0.000 0.967 130 D HN 0.218 nan 8.370 nan 0.000 0.464 131 A N 0.844 123.706 122.820 0.069 0.000 1.908 131 A HA -0.253 4.067 4.320 0.000 0.000 0.218 131 A C 2.071 179.727 177.584 0.120 0.000 1.181 131 A CA 1.968 54.053 52.037 0.080 0.000 0.627 131 A CB -0.907 18.141 19.000 0.080 0.000 0.818 131 A HN 0.274 nan 8.150 nan 0.000 0.445 132 H N 0.075 119.157 119.070 0.019 0.000 2.387 132 H HA -0.046 4.510 4.556 0.000 0.000 0.299 132 H C 1.858 177.194 175.328 0.014 0.000 1.090 132 H CA 1.921 57.979 56.048 0.017 0.000 1.332 132 H CB -0.263 29.508 29.762 0.014 0.000 1.386 132 H HN 0.634 nan 8.280 nan 0.000 0.516 133 E N -0.279 119.864 120.200 -0.095 0.000 2.085 133 E HA -0.154 4.196 4.350 0.000 0.000 0.194 133 E C 2.183 178.731 176.600 -0.088 0.000 0.994 133 E CA 0.995 57.306 56.400 -0.149 0.000 0.801 133 E CB -0.154 29.505 29.700 -0.068 0.000 0.743 133 E HN 0.596 nan 8.360 nan 0.000 0.453 134 A N 0.174 122.979 122.820 -0.024 0.000 2.119 134 A HA 0.142 4.462 4.320 0.000 0.000 0.216 134 A C 1.728 179.318 177.584 0.010 0.000 1.152 134 A CA 0.967 53.002 52.037 -0.003 0.000 0.708 134 A CB -0.316 18.695 19.000 0.017 0.000 0.805 134 A HN 0.353 nan 8.150 nan 0.000 0.460 135 G N -0.567 108.248 108.800 0.026 0.000 2.182 135 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 135 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 135 G C 0.022 174.967 174.900 0.076 0.000 1.042 135 G CA 0.414 45.551 45.100 0.062 0.000 0.775 135 G HN 0.490 nan 8.290 nan 0.000 0.501 136 D N -0.739 119.711 120.400 0.083 0.000 2.431 136 D HA 0.123 4.763 4.640 0.000 0.000 0.213 136 D C 1.041 177.396 176.300 0.090 0.000 1.130 136 D CA -0.353 53.693 54.000 0.076 0.000 0.834 136 D CB 0.698 41.538 40.800 0.067 0.000 0.985 136 D HN 0.408 nan 8.370 nan 0.000 0.504 137 L N 2.054 123.343 121.223 0.110 0.000 2.433 137 L HA 0.358 4.698 4.340 0.000 0.000 0.275 137 L C 0.663 177.577 176.870 0.074 0.000 1.128 137 L CA 0.071 54.967 54.840 0.094 0.000 0.875 137 L CB 0.690 42.800 42.059 0.085 0.000 1.171 137 L HN -0.100 nan 8.230 nan 0.000 0.463 138 G N 3.796 112.653 108.800 0.096 0.000 2.547 138 G HA2 0.269 4.229 3.960 0.000 0.000 0.291 138 G HA3 0.269 4.229 3.960 0.000 0.000 0.291 138 G C -0.624 174.312 174.900 0.061 0.000 1.211 138 G CA -0.265 44.885 45.100 0.083 0.000 0.950 138 G HN 0.859 nan 8.290 nan 0.000 0.504 139 D N -1.104 119.297 120.400 0.001 0.000 2.371 139 D HA -0.077 4.563 4.640 0.000 0.000 0.231 139 D C -0.231 176.075 176.300 0.010 0.000 1.283 139 D CA 0.572 54.547 54.000 -0.042 0.000 0.884 139 D CB 0.432 41.164 40.800 -0.113 0.000 1.235 139 D HN 0.171 nan 8.370 nan 0.000 0.503 140 L N 0.013 121.209 121.223 -0.046 0.000 2.362 140 L HA 0.565 4.905 4.340 0.000 0.000 0.275 140 L C 0.358 177.176 176.870 -0.087 0.000 0.998 140 L CA -0.882 53.947 54.840 -0.017 0.000 0.820 140 L CB 1.764 43.790 42.059 -0.056 0.000 1.270 140 L HN 0.335 nan 8.230 nan 0.000 0.415 141 R N 3.343 123.828 120.500 -0.025 0.000 2.771 141 R HA 0.733 5.073 4.340 0.000 0.000 0.274 141 R C -1.480 174.768 176.300 -0.085 0.000 0.987 141 R CA -0.962 55.076 56.100 -0.103 0.000 0.908 141 R CB 2.421 32.682 30.300 -0.065 0.000 1.213 141 R HN 0.438 nan 8.270 nan 0.000 0.468 142 L N 2.693 123.836 121.223 -0.133 0.000 2.307 142 L HA 0.457 4.797 4.340 0.000 0.000 0.284 142 L C -0.112 176.694 176.870 -0.105 0.000 1.023 142 L CA -1.119 53.632 54.840 -0.149 0.000 0.810 142 L CB 1.297 43.241 42.059 -0.191 0.000 1.231 142 L HN 0.372 nan 8.230 nan 0.000 0.423 143 I N 2.500 122.977 120.570 -0.155 0.000 2.452 143 I HA 0.166 4.336 4.170 0.000 0.000 0.287 143 I C 0.389 176.472 176.117 -0.057 0.000 1.079 143 I CA 0.491 61.731 61.300 -0.101 0.000 1.387 143 I CB 0.619 38.487 38.000 -0.219 0.000 1.404 143 I HN 0.614 nan 8.210 nan 0.000 0.522 144 T N 6.506 121.085 114.554 0.042 0.000 2.908 144 T HA 0.574 4.924 4.350 0.000 0.000 0.290 144 T C -0.338 174.453 174.700 0.151 0.000 1.034 144 T CA -0.546 61.605 62.100 0.085 0.000 1.010 144 T CB 2.292 71.222 68.868 0.103 0.000 1.068 144 T HN 0.701 nan 8.240 nan 0.000 0.481 145 H N -0.696 118.418 119.070 0.074 0.000 3.008 145 H HA 0.662 5.218 4.556 0.000 0.000 0.354 145 H C -1.029 174.307 175.328 0.013 0.000 1.252 145 H CA -0.894 55.186 56.048 0.054 0.000 1.117 145 H CB 1.319 31.132 29.762 0.086 0.000 1.857 145 H HN 0.702 nan 8.280 nan 0.000 0.547 146 T N -0.899 113.748 114.554 0.155 0.000 2.936 146 T HA 0.493 4.843 4.350 0.000 0.000 0.282 146 T C 0.007 174.810 174.700 0.171 0.000 1.003 146 T CA -0.820 61.317 62.100 0.063 0.000 1.005 146 T CB 1.463 70.415 68.868 0.140 0.000 1.097 146 T HN 0.354 nan 8.240 nan 0.000 0.532 147 V N 2.736 122.672 119.914 0.038 0.000 2.271 147 V HA 0.273 4.393 4.120 0.000 0.000 0.259 147 V C -1.860 174.235 176.094 0.002 0.000 1.030 147 V CA -1.540 60.722 62.300 -0.063 0.000 0.957 147 V CB 0.425 32.105 31.823 -0.239 0.000 1.186 147 V HN 0.721 nan 8.190 nan 0.000 0.471 148 P HA -0.171 nan 4.420 nan 0.000 0.218 148 P C 1.305 178.558 177.300 -0.078 0.000 1.146 148 P CA 1.213 64.238 63.100 -0.125 0.000 0.813 148 P CB 0.362 31.992 31.700 -0.116 0.000 0.778 149 D N -0.912 119.495 120.400 0.012 0.000 2.264 149 D HA -0.090 4.550 4.640 0.000 0.000 0.208 149 D C 1.836 178.158 176.300 0.036 0.000 0.966 149 D CA 0.989 55.017 54.000 0.047 0.000 0.864 149 D CB -0.470 40.421 40.800 0.152 0.000 0.933 149 D HN 0.009 nan 8.370 nan 0.000 0.499 150 A N -0.446 122.390 122.820 0.027 0.000 2.066 150 A HA 0.072 4.392 4.320 0.000 0.000 0.218 150 A C 0.877 178.478 177.584 0.029 0.000 1.157 150 A CA 0.413 52.472 52.037 0.038 0.000 0.670 150 A CB 0.232 19.255 19.000 0.039 0.000 0.804 150 A HN 0.093 nan 8.150 nan 0.000 0.453 151 V N 0.894 120.803 119.914 -0.008 0.000 2.277 151 V HA 0.189 4.309 4.120 0.000 0.000 0.269 151 V C -1.851 174.201 176.094 -0.071 0.000 1.036 151 V CA -1.063 61.225 62.300 -0.020 0.000 0.821 151 V CB 1.074 32.866 31.823 -0.051 0.000 1.052 151 V HN 0.185 nan 8.190 nan 0.000 0.462 152 P HA -0.106 nan 4.420 nan 0.000 0.215 152 P C 1.785 178.993 177.300 -0.154 0.000 1.157 152 P CA 1.264 64.318 63.100 -0.076 0.000 0.868 152 P CB 0.245 31.920 31.700 -0.042 0.000 0.788 153 S N -1.105 114.448 115.700 -0.245 0.000 2.440 153 S HA -0.049 4.421 4.470 0.000 0.000 0.238 153 S C 0.921 175.242 174.600 -0.466 0.000 1.010 153 S CA 0.656 58.545 58.200 -0.517 0.000 0.972 153 S CB -0.666 61.817 63.200 -1.196 0.000 0.774 153 S HN -0.049 nan 8.310 nan 0.000 0.501 154 V N 3.041 122.779 119.914 -0.293 0.000 2.348 154 V HA 0.182 4.302 4.120 0.000 0.000 0.270 154 V C -1.553 174.440 176.094 -0.168 0.000 1.037 154 V CA -1.601 60.567 62.300 -0.220 0.000 0.872 154 V CB 1.126 32.756 31.823 -0.321 0.000 1.002 154 V HN 0.109 nan 8.190 nan 0.000 0.464 155 P HA -0.157 nan 4.420 nan 0.000 0.216 155 P C 0.392 177.655 177.300 -0.062 0.000 1.153 155 P CA 1.104 64.158 63.100 -0.076 0.000 0.858 155 P CB 0.072 31.742 31.700 -0.050 0.000 0.789 156 K N 0.066 120.425 120.400 -0.068 0.000 2.355 156 K HA 0.119 4.439 4.320 0.000 0.000 0.270 156 K C 0.384 176.960 176.600 -0.041 0.000 1.003 156 K CA 0.170 56.432 56.287 -0.041 0.000 0.957 156 K CB 0.919 33.407 32.500 -0.020 0.000 0.939 156 K HN -0.011 nan 8.250 nan 0.000 0.482 157 K N 0.866 121.266 120.400 0.000 0.000 2.436 157 K HA 0.035 4.355 4.320 0.000 0.000 0.198 157 K C 0.115 176.752 176.600 0.061 0.000 1.174 157 K CA -0.153 56.154 56.287 0.033 0.000 0.951 157 K CB 0.534 33.056 32.500 0.036 0.000 1.040 157 K HN 0.485 nan 8.250 nan 0.000 0.536 158 K N 3.320 123.746 120.400 0.044 0.000 2.430 158 K HA 0.055 4.375 4.320 0.000 0.000 0.280 158 K C -2.615 174.030 176.600 0.074 0.000 1.063 158 K CA -1.390 54.926 56.287 0.048 0.000 1.071 158 K CB 0.374 32.896 32.500 0.035 0.000 0.899 158 K HN -0.196 nan 8.250 nan 0.000 0.473 159 P HA 0.070 nan 4.420 nan 0.000 0.274 159 P C -1.209 176.168 177.300 0.129 0.000 1.231 159 P CA -0.181 62.999 63.100 0.133 0.000 0.790 159 P CB 0.627 32.387 31.700 0.099 0.000 0.951 160 D N 1.079 121.584 120.400 0.175 0.000 2.232 160 D HA 0.249 4.889 4.640 0.000 0.000 0.242 160 D C -0.389 175.992 176.300 0.134 0.000 1.093 160 D CA -0.068 54.009 54.000 0.129 0.000 0.845 160 D CB 1.252 42.119 40.800 0.111 0.000 1.124 160 D HN -0.013 nan 8.370 nan 0.000 0.467 161 V N 4.128 124.110 119.914 0.113 0.000 2.435 161 V HA 0.563 4.683 4.120 0.000 0.000 0.290 161 V C 0.388 176.544 176.094 0.105 0.000 1.030 161 V CA -0.573 61.808 62.300 0.135 0.000 0.881 161 V CB 1.469 33.371 31.823 0.132 0.000 0.983 161 V HN 0.516 nan 8.190 nan 0.000 0.445 162 M N 2.510 122.178 119.600 0.114 0.000 2.465 162 M HA 0.646 5.126 4.480 0.000 0.000 0.284 162 M C -1.250 175.138 176.300 0.147 0.000 1.212 162 M CA -0.599 54.772 55.300 0.118 0.000 0.910 162 M CB 2.331 34.988 32.600 0.095 0.000 1.725 162 M HN 0.658 nan 8.290 nan 0.000 0.477 163 E N 1.453 121.762 120.200 0.182 0.000 2.227 163 E HA 0.582 4.932 4.350 0.000 0.000 0.282 163 E C -1.264 175.493 176.600 0.261 0.000 1.015 163 E CA -0.128 56.380 56.400 0.182 0.000 0.823 163 E CB 1.408 31.229 29.700 0.201 0.000 1.081 163 E HN 0.746 nan 8.360 nan 0.000 0.396 164 T N 3.948 118.555 114.554 0.089 0.000 2.861 164 T HA 0.298 4.648 4.350 0.000 0.000 0.287 164 T C -0.377 174.010 174.700 -0.521 0.000 1.003 164 T CA -0.682 61.358 62.100 -0.100 0.000 0.977 164 T CB 1.319 70.238 68.868 0.084 0.000 0.996 164 T HN 0.474 nan 8.240 nan 0.000 0.448 165 R N 1.752 121.450 120.500 -1.337 0.000 2.594 165 R HA 0.493 4.833 4.340 0.000 0.000 0.272 165 R C -1.070 174.870 176.300 -0.600 0.000 1.074 165 R CA -0.254 55.199 56.100 -1.078 0.000 1.105 165 R CB 0.352 29.592 30.300 -1.766 0.000 1.008 165 R HN 0.406 nan 8.270 nan 0.000 0.472 166 V N 3.635 123.323 119.914 -0.376 0.000 2.326 166 V HA 0.428 4.548 4.120 0.000 0.000 0.281 166 V C 0.351 176.343 176.094 -0.169 0.000 1.015 166 V CA -0.589 61.579 62.300 -0.219 0.000 0.823 166 V CB 1.352 33.084 31.823 -0.152 0.000 1.009 166 V HN 0.940 nan 8.190 nan 0.000 0.436 167 G N 2.612 111.327 108.800 -0.141 0.000 2.379 167 G HA2 0.768 4.728 3.960 0.000 0.000 0.327 167 G HA3 0.768 4.728 3.960 0.000 0.000 0.327 167 G C -0.100 174.754 174.900 -0.077 0.000 1.145 167 G CA -0.033 45.005 45.100 -0.102 0.000 0.905 167 G HN 1.052 nan 8.290 nan 0.000 0.466 168 G N -0.108 108.651 108.800 -0.069 0.000 2.682 168 G HA2 0.626 4.586 3.960 0.000 0.000 0.303 168 G HA3 0.626 4.586 3.960 0.000 0.000 0.303 168 G C 0.729 175.590 174.900 -0.064 0.000 1.341 168 G CA 0.386 45.441 45.100 -0.074 0.000 0.784 168 G HN 0.964 nan 8.290 nan 0.000 0.497 169 G N 0.280 109.039 108.800 -0.069 0.000 2.950 169 G HA2 0.228 4.188 3.960 0.000 0.000 0.190 169 G HA3 0.228 4.188 3.960 0.000 0.000 0.190 169 G C 1.285 176.162 174.900 -0.037 0.000 1.458 169 G CA 1.992 47.061 45.100 -0.051 0.000 0.800 169 G HN 1.751 nan 8.290 nan 0.000 0.685 170 S N -0.660 115.022 115.700 -0.029 0.000 2.669 170 S HA 0.324 4.794 4.470 0.000 0.000 0.270 170 S C 1.572 176.149 174.600 -0.039 0.000 1.225 170 S CA 0.134 58.324 58.200 -0.016 0.000 0.991 170 S CB 1.600 64.805 63.200 0.008 0.000 0.987 170 S HN 1.061 nan 8.310 nan 0.000 0.552 171 V N -0.576 119.305 119.914 -0.055 0.000 2.427 171 V HA -0.068 4.052 4.120 0.000 0.000 0.248 171 V C 2.274 178.257 176.094 -0.184 0.000 1.051 171 V CA 1.855 64.063 62.300 -0.154 0.000 1.048 171 V CB -1.854 29.813 31.823 -0.259 0.000 0.666 171 V HN 0.812 nan 8.190 nan 0.000 0.456 172 S N 0.438 116.088 115.700 -0.084 0.000 2.348 172 S HA -0.202 4.268 4.470 0.000 0.000 0.221 172 S C 1.839 176.435 174.600 -0.007 0.000 1.033 172 S CA 1.774 59.974 58.200 -0.001 0.000 1.010 172 S CB -0.591 62.688 63.200 0.131 0.000 0.891 172 S HN 0.689 nan 8.310 nan 0.000 0.442 173 D N 1.251 121.649 120.400 -0.004 0.000 2.104 173 D HA -0.144 4.496 4.640 0.000 0.000 0.194 173 D C 2.222 178.525 176.300 0.005 0.000 0.994 173 D CA 1.236 55.233 54.000 -0.005 0.000 0.830 173 D CB -0.142 40.647 40.800 -0.020 0.000 0.959 173 D HN 0.504 nan 8.370 nan 0.000 0.452 174 R N 0.998 121.491 120.500 -0.011 0.000 2.153 174 R HA 0.037 4.377 4.340 0.000 0.000 0.218 174 R C 2.523 178.830 176.300 0.011 0.000 1.072 174 R CA 0.399 56.514 56.100 0.025 0.000 0.990 174 R CB -0.708 29.584 30.300 -0.013 0.000 0.889 174 R HN 0.179 nan 8.270 nan 0.000 0.452 175 L N 1.248 122.447 121.223 -0.040 0.000 2.017 175 L HA -0.166 4.174 4.340 0.000 0.000 0.208 175 L C 1.385 178.239 176.870 -0.028 0.000 1.073 175 L CA 1.837 56.643 54.840 -0.057 0.000 0.745 175 L CB -0.342 41.664 42.059 -0.088 0.000 0.894 175 L HN 0.212 nan 8.230 nan 0.000 0.432 176 D N -0.890 119.509 120.400 -0.001 0.000 2.092 176 D HA -0.282 4.358 4.640 0.000 0.000 0.193 176 D C 1.969 178.282 176.300 0.021 0.000 0.994 176 D CA 1.793 55.799 54.000 0.011 0.000 0.828 176 D CB -0.398 40.416 40.800 0.024 0.000 0.963 176 D HN 0.520 nan 8.370 nan 0.000 0.450 177 H N 1.194 120.231 119.070 -0.055 0.000 2.357 177 H HA -0.130 4.426 4.556 0.000 0.000 0.296 177 H C 1.800 177.084 175.328 -0.074 0.000 1.108 177 H CA 2.157 58.167 56.048 -0.063 0.000 1.273 177 H CB -0.299 29.421 29.762 -0.071 0.000 1.367 177 H HN 0.095 nan 8.280 nan 0.000 0.498 178 A N 0.643 123.345 122.820 -0.197 0.000 1.845 178 A HA -0.113 4.207 4.320 0.000 0.000 0.215 178 A C 2.704 180.162 177.584 -0.210 0.000 1.195 178 A CA 1.597 53.479 52.037 -0.259 0.000 0.616 178 A CB -1.101 17.806 19.000 -0.155 0.000 0.832 178 A HN 0.463 nan 8.150 nan 0.000 0.443 179 L N -0.248 120.901 121.223 -0.123 0.000 2.051 179 L HA -0.282 4.058 4.340 0.000 0.000 0.214 179 L C 2.267 179.081 176.870 -0.092 0.000 1.076 179 L CA 1.734 56.523 54.840 -0.086 0.000 0.758 179 L CB -0.853 41.179 42.059 -0.045 0.000 0.890 179 L HN 0.417 nan 8.230 nan 0.000 0.433 180 D N 0.223 120.563 120.400 -0.099 0.000 2.092 180 D HA -0.182 4.458 4.640 0.000 0.000 0.193 180 D C 2.271 178.502 176.300 -0.115 0.000 0.994 180 D CA 1.478 55.429 54.000 -0.081 0.000 0.828 180 D CB -0.151 40.622 40.800 -0.045 0.000 0.963 180 D HN 0.356 nan 8.370 nan 0.000 0.450 181 I N 0.884 121.328 120.570 -0.209 0.000 2.127 181 I HA -0.265 3.905 4.170 0.000 0.000 0.241 181 I C 2.599 178.633 176.117 -0.138 0.000 1.075 181 I CA 0.826 62.004 61.300 -0.203 0.000 1.334 181 I CB -0.531 37.270 38.000 -0.332 0.000 1.040 181 I HN -0.108 nan 8.210 nan 0.000 0.405 182 V N 0.888 120.712 119.914 -0.149 0.000 2.220 182 V HA -0.283 3.837 4.120 0.000 0.000 0.246 182 V C 2.557 178.610 176.094 -0.068 0.000 1.049 182 V CA 1.994 64.227 62.300 -0.113 0.000 1.003 182 V CB -0.791 30.957 31.823 -0.125 0.000 0.634 182 V HN 0.413 nan 8.190 nan 0.000 0.444 183 E N 0.315 120.482 120.200 -0.055 0.000 2.136 183 E HA -0.277 4.073 4.350 0.000 0.000 0.208 183 E C 1.836 178.417 176.600 -0.032 0.000 1.035 183 E CA 1.901 58.281 56.400 -0.032 0.000 0.838 183 E CB -0.781 28.904 29.700 -0.026 0.000 0.748 183 E HN 0.679 nan 8.360 nan 0.000 0.459 184 D N -0.721 119.660 120.400 -0.032 0.000 2.240 184 D HA -0.153 4.487 4.640 0.000 0.000 0.204 184 D C 1.646 177.936 176.300 -0.018 0.000 1.018 184 D CA 2.144 56.132 54.000 -0.020 0.000 0.887 184 D CB -0.250 40.541 40.800 -0.015 0.000 1.087 184 D HN 0.438 nan 8.370 nan 0.000 0.464 185 G N -2.905 105.890 108.800 -0.009 0.000 3.988 185 G HA2 0.329 4.289 3.960 0.000 0.000 0.195 185 G HA3 0.329 4.289 3.960 0.000 0.000 0.195 185 G C 0.982 175.900 174.900 0.030 0.000 1.060 185 G CA 0.721 45.824 45.100 0.005 0.000 0.847 185 G HN 0.596 nan 8.290 nan 0.000 0.515 186 G N 0.500 109.308 108.800 0.013 0.000 2.220 186 G HA2 -0.328 3.632 3.960 0.000 0.000 0.269 186 G HA3 -0.328 3.632 3.960 0.000 0.000 0.269 186 G C 0.288 175.281 174.900 0.154 0.000 0.977 186 G CA 0.867 45.983 45.100 0.026 0.000 0.634 186 G HN 0.922 nan 8.290 nan 0.000 0.539 187 E N 1.992 122.269 120.200 0.127 0.000 2.491 187 E HA 0.290 4.640 4.350 0.000 0.000 0.250 187 E C 0.597 177.321 176.600 0.206 0.000 1.061 187 E CA 0.002 56.489 56.400 0.145 0.000 0.942 187 E CB 0.005 29.748 29.700 0.071 0.000 0.957 187 E HN 0.688 nan 8.360 nan 0.000 0.480 188 H N 1.670 120.772 119.070 0.052 0.000 2.980 188 H HA 0.774 5.330 4.556 0.000 0.000 0.367 188 H C -1.537 173.839 175.328 0.081 0.000 1.206 188 H CA -1.047 55.030 56.048 0.048 0.000 1.126 188 H CB 1.144 30.937 29.762 0.051 0.000 1.838 188 H HN 0.406 nan 8.280 nan 0.000 0.552 189 A N 1.535 124.283 122.820 -0.120 0.000 2.435 189 A HA 0.439 4.759 4.320 0.000 0.000 0.296 189 A C 1.166 178.323 177.584 -0.712 0.000 1.147 189 A CA -0.553 51.265 52.037 -0.364 0.000 0.775 189 A CB 1.753 20.641 19.000 -0.187 0.000 1.340 189 A HN 0.799 nan 8.150 nan 0.000 0.427 190 M N 0.947 119.917 119.600 -1.050 0.000 2.143 190 M HA -0.204 4.276 4.480 0.000 0.000 0.258 190 M C 1.354 177.442 176.300 -0.353 0.000 1.071 190 M CA 2.170 56.954 55.300 -0.860 0.000 1.088 190 M CB -0.440 31.817 32.600 -0.571 0.000 1.360 190 M HN 0.795 nan 8.290 nan 0.000 0.404 191 N N 0.622 119.156 118.700 -0.277 0.000 2.104 191 N HA -0.169 4.571 4.740 0.000 0.000 0.190 191 N C 1.103 176.527 175.510 -0.143 0.000 1.024 191 N CA 1.807 54.757 53.050 -0.168 0.000 0.853 191 N CB -0.764 37.640 38.487 -0.139 0.000 1.008 191 N HN 0.479 nan 8.380 nan 0.000 0.424 192 D N 0.270 120.579 120.400 -0.151 0.000 2.351 192 D HA -0.042 4.598 4.640 0.000 0.000 0.216 192 D C 1.713 177.935 176.300 -0.130 0.000 0.968 192 D CA 0.613 54.551 54.000 -0.103 0.000 0.899 192 D CB 0.192 40.966 40.800 -0.043 0.000 0.907 192 D HN 0.441 nan 8.370 nan 0.000 0.514 193 I N -2.014 118.443 120.570 -0.189 0.000 4.033 193 I HA 0.063 4.233 4.170 0.000 0.000 0.296 193 I C 0.097 175.880 176.117 -0.557 0.000 1.210 193 I CA 0.052 61.141 61.300 -0.351 0.000 1.341 193 I CB 0.549 38.346 38.000 -0.339 0.000 1.369 193 I HN -0.249 nan 8.210 nan 0.000 0.453 194 F N 0.917 120.775 119.950 -0.153 0.000 2.523 194 F HA 0.615 5.142 4.527 0.000 0.000 0.329 194 F C 0.199 175.914 175.800 -0.141 0.000 1.061 194 F CA -0.813 57.107 58.000 -0.135 0.000 0.967 194 F CB 1.272 40.171 39.000 -0.168 0.000 1.218 194 F HN -0.201 nan 8.300 nan 0.000 0.480 195 R N 1.344 121.888 120.500 0.074 0.000 2.575 195 R HA 0.777 5.117 4.340 0.000 0.000 0.293 195 R C -1.257 175.039 176.300 -0.007 0.000 0.983 195 R CA -0.689 55.410 56.100 -0.002 0.000 0.887 195 R CB 1.476 31.760 30.300 -0.027 0.000 1.184 195 R HN 0.823 nan 8.270 nan 0.000 0.445 196 A N 2.526 125.322 122.820 -0.041 0.000 2.580 196 A HA 0.376 4.696 4.320 0.000 0.000 0.244 196 A C 1.299 178.844 177.584 -0.065 0.000 1.045 196 A CA 1.254 53.256 52.037 -0.059 0.000 0.761 196 A CB -0.712 18.253 19.000 -0.059 0.000 0.962 196 A HN 1.553 nan 8.150 nan 0.000 0.512 197 G N 1.827 110.565 108.800 -0.102 0.000 2.307 197 G HA2 -0.165 3.795 3.960 0.000 0.000 0.210 197 G HA3 -0.165 3.795 3.960 0.000 0.000 0.210 197 G C 0.125 174.885 174.900 -0.234 0.000 1.005 197 G CA 0.226 45.239 45.100 -0.145 0.000 0.634 197 G HN 0.840 nan 8.290 nan 0.000 0.496 198 E N -0.352 119.766 120.200 -0.137 0.000 2.391 198 E HA 0.509 4.859 4.350 0.000 0.000 0.255 198 E C -0.677 175.799 176.600 -0.206 0.000 1.187 198 E CA -0.385 55.962 56.400 -0.088 0.000 0.941 198 E CB 0.621 30.366 29.700 0.076 0.000 1.010 198 E HN 0.369 nan 8.360 nan 0.000 0.458 199 Y N -0.172 120.190 120.300 0.104 0.000 2.342 199 Y HA 0.511 5.061 4.550 0.000 0.000 0.334 199 Y C 0.155 176.145 175.900 0.152 0.000 1.067 199 Y CA -0.603 57.557 58.100 0.100 0.000 1.128 199 Y CB 1.767 40.270 38.460 0.072 0.000 1.200 199 Y HN 0.466 nan 8.280 nan 0.000 0.464 200 A N 2.208 125.198 122.820 0.283 0.000 2.498 200 A HA 0.609 4.929 4.320 0.000 0.000 0.298 200 A C -1.612 176.092 177.584 0.202 0.000 1.075 200 A CA -0.968 51.231 52.037 0.269 0.000 0.714 200 A CB 1.133 20.245 19.000 0.186 0.000 1.299 200 A HN 0.631 nan 8.150 nan 0.000 0.407 201 D N 1.403 121.902 120.400 0.165 0.000 2.274 201 D HA 0.437 5.077 4.640 0.000 0.000 0.239 201 D C -0.638 175.745 176.300 0.138 0.000 1.104 201 D CA 0.119 54.189 54.000 0.117 0.000 0.840 201 D CB 1.691 42.529 40.800 0.064 0.000 1.100 201 D HN 0.149 nan 8.370 nan 0.000 0.477 202 V N 2.006 121.955 119.914 0.058 0.000 2.350 202 V HA 0.600 4.720 4.120 0.000 0.000 0.276 202 V C 0.507 176.568 176.094 -0.055 0.000 1.028 202 V CA -0.702 61.545 62.300 -0.088 0.000 0.860 202 V CB 1.119 32.800 31.823 -0.236 0.000 0.990 202 V HN 0.641 nan 8.190 nan 0.000 0.453 203 A N 3.795 126.560 122.820 -0.092 0.000 2.281 203 A HA 1.046 5.366 4.320 0.000 0.000 0.329 203 A C 0.327 177.740 177.584 -0.285 0.000 1.122 203 A CA 0.010 51.912 52.037 -0.224 0.000 0.850 203 A CB 1.649 20.320 19.000 -0.548 0.000 1.207 203 A HN 1.476 nan 8.150 nan 0.000 0.495 204 G N -1.592 107.056 108.800 -0.253 0.000 2.340 204 G HA2 0.490 4.450 3.960 0.000 0.000 0.298 204 G HA3 0.490 4.450 3.960 0.000 0.000 0.298 204 G C -1.718 173.056 174.900 -0.210 0.000 1.498 204 G CA -0.442 44.515 45.100 -0.238 0.000 0.847 204 G HN 1.085 nan 8.290 nan 0.000 0.594 205 V N 2.284 122.056 119.914 -0.236 0.000 2.368 205 V HA 0.455 4.575 4.120 0.000 0.000 0.266 205 V C 1.378 177.335 176.094 -0.229 0.000 1.045 205 V CA 0.148 62.270 62.300 -0.296 0.000 0.899 205 V CB 0.483 32.006 31.823 -0.501 0.000 1.006 205 V HN 1.200 nan 8.190 nan 0.000 0.470 206 T N 3.246 117.700 114.554 -0.167 0.000 2.716 206 T HA 0.051 4.401 4.350 0.000 0.000 0.335 206 T C 0.191 174.847 174.700 -0.074 0.000 1.081 206 T CA -0.332 61.704 62.100 -0.106 0.000 1.073 206 T CB 0.200 69.024 68.868 -0.074 0.000 0.993 206 T HN 0.585 nan 8.240 nan 0.000 0.547 207 K N 1.068 121.444 120.400 -0.039 0.000 2.416 207 K HA 0.373 4.693 4.320 0.000 0.000 0.283 207 K C 0.914 177.514 176.600 0.001 0.000 1.037 207 K CA -0.175 56.111 56.287 -0.001 0.000 0.995 207 K CB 0.374 32.867 32.500 -0.012 0.000 0.938 207 K HN 0.789 nan 8.250 nan 0.000 0.475 208 G N 2.063 110.895 108.800 0.053 0.000 2.467 208 G HA2 0.093 4.053 3.960 0.000 0.000 0.257 208 G HA3 0.093 4.053 3.960 0.000 0.000 0.257 208 G C -0.033 174.847 174.900 -0.033 0.000 1.227 208 G CA -0.442 44.666 45.100 0.012 0.000 0.835 208 G HN 0.648 nan 8.290 nan 0.000 0.556 209 K N 1.154 121.523 120.400 -0.052 0.000 2.533 209 K HA 0.339 4.659 4.320 0.000 0.000 0.202 209 K C 1.145 177.719 176.600 -0.042 0.000 1.096 209 K CA 0.090 56.352 56.287 -0.042 0.000 1.056 209 K CB 1.072 33.549 32.500 -0.037 0.000 0.890 209 K HN 1.004 nan 8.250 nan 0.000 0.552 210 G N 1.993 110.759 108.800 -0.056 0.000 2.569 210 G HA2 -0.342 3.618 3.960 0.000 0.000 0.259 210 G HA3 -0.342 3.618 3.960 0.000 0.000 0.259 210 G C -0.020 174.864 174.900 -0.025 0.000 1.263 210 G CA -0.046 45.025 45.100 -0.048 0.000 0.928 210 G HN 0.259 nan 8.290 nan 0.000 0.572 211 T N -0.976 113.570 114.554 -0.012 0.000 2.897 211 T HA 0.674 5.024 4.350 0.000 0.000 0.294 211 T C -0.170 174.535 174.700 0.008 0.000 1.004 211 T CA -0.027 62.078 62.100 0.008 0.000 1.106 211 T CB 1.909 70.785 68.868 0.014 0.000 0.949 211 T HN 0.779 nan 8.240 nan 0.000 0.520 212 Q N 0.813 120.625 119.800 0.020 0.000 2.495 212 Q HA 0.576 4.916 4.340 0.000 0.000 0.287 212 Q C 0.131 176.159 176.000 0.047 0.000 1.078 212 Q CA -0.822 54.993 55.803 0.020 0.000 0.793 212 Q CB 2.235 30.973 28.738 0.000 0.000 1.459 212 Q HN 0.993 nan 8.270 nan 0.000 0.422 213 G N 0.608 109.438 108.800 0.050 0.000 2.537 213 G HA2 0.353 4.313 3.960 0.000 0.000 0.273 213 G HA3 0.353 4.313 3.960 0.000 0.000 0.273 213 G C -1.877 173.096 174.900 0.122 0.000 1.189 213 G CA -1.017 44.131 45.100 0.079 0.000 0.881 213 G HN 0.290 nan 8.290 nan 0.000 0.535 214 P HA -0.145 nan 4.420 nan 0.000 0.215 214 P C 2.209 179.633 177.300 0.207 0.000 1.157 214 P CA 0.791 64.050 63.100 0.265 0.000 0.874 214 P CB 0.081 31.889 31.700 0.181 0.000 0.790 215 V N 0.460 120.451 119.914 0.127 0.000 2.231 215 V HA -0.325 3.795 4.120 0.000 0.000 0.250 215 V C 2.496 178.635 176.094 0.074 0.000 1.058 215 V CA 2.336 64.692 62.300 0.093 0.000 1.022 215 V CB -1.000 30.863 31.823 0.067 0.000 0.640 215 V HN 0.186 nan 8.190 nan 0.000 0.445 216 K N -0.518 119.911 120.400 0.049 0.000 2.116 216 K HA -0.132 4.188 4.320 0.000 0.000 0.203 216 K C 2.419 179.002 176.600 -0.029 0.000 1.052 216 K CA 1.128 57.420 56.287 0.010 0.000 0.952 216 K CB -0.090 32.411 32.500 0.001 0.000 0.729 216 K HN 0.278 nan 8.250 nan 0.000 0.446 217 R N -0.909 119.573 120.500 -0.029 0.000 2.090 217 R HA -0.099 4.241 4.340 0.000 0.000 0.228 217 R C 0.773 176.819 176.300 -0.423 0.000 1.110 217 R CA 1.564 57.538 56.100 -0.209 0.000 0.973 217 R CB 0.057 30.253 30.300 -0.172 0.000 0.869 217 R HN 0.285 nan 8.270 nan 0.000 0.440 218 W N -1.512 119.788 121.300 0.000 0.000 2.725 218 W HA 0.360 5.020 4.660 0.000 0.000 0.336 218 W C 0.762 177.277 176.519 -0.006 0.000 1.012 218 W CA 0.280 57.622 57.345 -0.006 0.000 1.566 218 W CB 0.889 30.350 29.460 0.001 0.000 1.068 218 W HN 0.256 nan 8.180 nan 0.000 0.546 219 G N 1.652 110.560 108.800 0.180 0.000 2.160 219 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 219 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 219 G C 0.163 175.128 174.900 0.109 0.000 1.022 219 G CA 0.057 45.224 45.100 0.112 0.000 0.741 219 G HN 0.427 nan 8.290 nan 0.000 0.508 220 V N -2.578 117.412 119.914 0.126 0.000 3.185 220 V HA 0.615 4.735 4.120 0.000 0.000 0.305 220 V C 0.825 176.957 176.094 0.063 0.000 1.090 220 V CA -0.478 61.871 62.300 0.083 0.000 1.107 220 V CB 0.883 32.753 31.823 0.078 0.000 1.061 220 V HN 0.480 nan 8.190 nan 0.000 0.480 221 Q N 1.223 121.049 119.800 0.044 0.000 2.471 221 Q HA 0.353 4.693 4.340 0.000 0.000 0.223 221 Q C -0.358 175.669 176.000 0.046 0.000 1.045 221 Q CA -0.366 55.460 55.803 0.040 0.000 0.956 221 Q CB 0.659 29.414 28.738 0.029 0.000 1.249 221 Q HN 0.722 nan 8.270 nan 0.000 0.549 222 K N 0.860 121.288 120.400 0.048 0.000 2.106 222 K HA 0.356 4.676 4.320 0.000 0.000 0.246 222 K C -0.264 176.374 176.600 0.064 0.000 0.987 222 K CA -0.942 55.380 56.287 0.058 0.000 0.904 222 K CB 0.799 33.332 32.500 0.056 0.000 1.071 222 K HN 0.312 nan 8.250 nan 0.000 0.453 223 R N 1.810 122.361 120.500 0.086 0.000 2.570 223 R HA 0.073 4.413 4.340 0.000 0.000 0.277 223 R C 0.102 176.472 176.300 0.117 0.000 1.039 223 R CA 0.214 56.377 56.100 0.105 0.000 1.065 223 R CB 0.195 30.593 30.300 0.164 0.000 0.964 223 R HN 0.358 nan 8.270 nan 0.000 0.428 224 K N 0.832 121.317 120.400 0.141 0.000 2.185 224 K HA 0.401 4.721 4.320 0.000 0.000 0.240 224 K C 0.896 177.594 176.600 0.163 0.000 0.983 224 K CA -0.088 56.280 56.287 0.136 0.000 0.873 224 K CB 1.291 33.858 32.500 0.111 0.000 1.118 224 K HN 0.733 nan 8.250 nan 0.000 0.441 225 G N 1.836 110.688 108.800 0.086 0.000 2.632 225 G HA2 -0.422 3.538 3.960 0.000 0.000 0.322 225 G HA3 -0.422 3.538 3.960 0.000 0.000 0.322 225 G C 1.025 175.919 174.900 -0.009 0.000 1.326 225 G CA 1.067 46.185 45.100 0.030 0.000 0.986 225 G HN 0.690 nan 8.290 nan 0.000 0.541 226 K N -0.365 119.964 120.400 -0.119 0.000 2.152 226 K HA -0.188 4.132 4.320 0.000 0.000 0.206 226 K C 2.275 178.803 176.600 -0.119 0.000 1.048 226 K CA 1.924 58.121 56.287 -0.151 0.000 0.933 226 K CB -0.291 32.073 32.500 -0.226 0.000 0.721 226 K HN 0.663 nan 8.250 nan 0.000 0.447 227 H N -0.448 118.649 119.070 0.045 0.000 2.421 227 H HA -0.089 4.467 4.556 0.000 0.000 0.298 227 H C 1.895 177.289 175.328 0.109 0.000 1.087 227 H CA 1.319 57.405 56.048 0.063 0.000 1.330 227 H CB -0.143 29.641 29.762 0.036 0.000 1.388 227 H HN 0.341 nan 8.280 nan 0.000 0.526 228 A N 1.120 124.054 122.820 0.189 0.000 2.121 228 A HA -0.100 4.220 4.320 0.000 0.000 0.218 228 A C 2.234 179.887 177.584 0.115 0.000 1.154 228 A CA 0.807 52.931 52.037 0.145 0.000 0.679 228 A CB -0.193 18.867 19.000 0.100 0.000 0.795 228 A HN 0.301 nan 8.150 nan 0.000 0.458 229 R N -1.085 119.475 120.500 0.100 0.000 2.397 229 R HA 0.092 4.432 4.340 0.000 0.000 0.241 229 R C 1.103 177.466 176.300 0.105 0.000 0.914 229 R CA 0.001 56.147 56.100 0.076 0.000 1.071 229 R CB 0.192 30.517 30.300 0.042 0.000 1.116 229 R HN 0.389 nan 8.270 nan 0.000 0.524 230 Q N -0.407 119.507 119.800 0.190 0.000 2.378 230 Q HA 0.091 4.431 4.340 0.000 0.000 0.205 230 Q C 1.204 177.403 176.000 0.331 0.000 0.954 230 Q CA 1.203 57.177 55.803 0.285 0.000 0.901 230 Q CB 0.845 29.796 28.738 0.355 0.000 0.981 230 Q HN 0.533 nan 8.270 nan 0.000 0.483 231 G N -1.664 107.235 108.800 0.164 0.000 2.370 231 G HA2 -0.105 3.855 3.960 0.000 0.000 0.174 231 G HA3 -0.105 3.855 3.960 0.000 0.000 0.174 231 G C -0.638 173.917 174.900 -0.575 0.000 1.002 231 G CA -0.706 44.187 45.100 -0.346 0.000 0.730 231 G HN 0.111 nan 8.290 nan 0.000 0.497 232 W N 0.463 121.780 121.300 0.029 0.000 2.554 232 W HA 0.645 5.305 4.660 0.000 0.000 0.324 232 W C 0.490 177.029 176.519 0.033 0.000 1.018 232 W CA -0.737 56.624 57.345 0.027 0.000 1.243 232 W CB 1.336 30.812 29.460 0.026 0.000 1.345 232 W HN 0.048 nan 8.180 nan 0.000 0.441 233 R N 0.815 121.401 120.500 0.143 0.000 2.243 233 R HA 0.155 4.495 4.340 0.000 0.000 0.193 233 R C 0.900 177.258 176.300 0.097 0.000 0.933 233 R CA 0.391 56.554 56.100 0.106 0.000 1.105 233 R CB 0.643 30.973 30.300 0.051 0.000 1.169 233 R HN 0.245 nan 8.270 nan 0.000 0.599 234 R N 1.001 121.552 120.500 0.085 0.000 2.776 234 R HA 0.311 4.651 4.340 0.000 0.000 0.391 234 R C -0.716 175.640 176.300 0.092 0.000 1.116 234 R CA -0.179 55.968 56.100 0.078 0.000 1.056 234 R CB 1.059 31.393 30.300 0.056 0.000 1.369 234 R HN -0.136 nan 8.270 nan 0.000 0.590 235 R N 1.198 121.775 120.500 0.128 0.000 2.670 235 R HA 0.462 4.802 4.340 0.000 0.000 0.289 235 R C 0.332 176.694 176.300 0.104 0.000 0.965 235 R CA -0.877 55.305 56.100 0.137 0.000 0.899 235 R CB 1.926 32.361 30.300 0.226 0.000 1.173 235 R HN 0.140 nan 8.270 nan 0.000 0.456 236 I N -1.115 119.493 120.570 0.064 0.000 2.945 236 I HA 0.254 4.424 4.170 0.000 0.000 0.292 236 I C 1.262 177.375 176.117 -0.006 0.000 1.093 236 I CA -0.147 61.165 61.300 0.020 0.000 1.336 236 I CB 0.790 38.787 38.000 -0.005 0.000 1.435 236 I HN 0.717 nan 8.210 nan 0.000 0.593 237 G N 3.463 112.236 108.800 -0.046 0.000 2.440 237 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 237 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 237 G C 0.506 175.356 174.900 -0.083 0.000 1.154 237 G CA 0.971 46.018 45.100 -0.089 0.000 0.767 237 G HN 0.999 nan 8.290 nan 0.000 0.552 238 N N -1.607 117.057 118.700 -0.059 0.000 2.745 238 N HA 0.153 4.893 4.740 0.000 0.000 0.256 238 N C -0.038 175.445 175.510 -0.045 0.000 1.268 238 N CA -0.690 52.328 53.050 -0.054 0.000 0.887 238 N CB 0.874 39.326 38.487 -0.058 0.000 1.575 238 N HN -0.038 nan 8.380 nan 0.000 0.496 239 L N 0.136 121.335 121.223 -0.040 0.000 2.599 239 L HA 0.357 4.697 4.340 0.000 0.000 0.230 239 L C 1.160 178.005 176.870 -0.041 0.000 1.141 239 L CA 0.644 55.459 54.840 -0.041 0.000 0.877 239 L CB -0.829 41.211 42.059 -0.032 0.000 1.009 239 L HN 0.933 nan 8.230 nan 0.000 0.447 240 G N -0.604 108.176 108.800 -0.034 0.000 2.369 240 G HA2 0.106 4.066 3.960 0.000 0.000 0.293 240 G HA3 0.106 4.066 3.960 0.000 0.000 0.293 240 G C -3.082 171.819 174.900 0.003 0.000 1.301 240 G CA -0.862 44.226 45.100 -0.019 0.000 0.913 240 G HN -0.200 nan 8.290 nan 0.000 0.540 241 P HA 0.224 nan 4.420 nan 0.000 0.293 241 P C 0.351 177.740 177.300 0.147 0.000 1.304 241 P CA -0.509 62.638 63.100 0.078 0.000 0.767 241 P CB 1.090 32.831 31.700 0.068 0.000 1.247 242 W N 0.585 121.870 121.300 -0.024 0.000 2.378 242 W HA 0.002 4.662 4.660 0.000 0.000 0.313 242 W C -0.082 176.427 176.519 -0.017 0.000 1.197 242 W CA 1.331 58.664 57.345 -0.020 0.000 1.304 242 W CB -0.544 28.905 29.460 -0.019 0.000 1.148 242 W HN 0.259 nan 8.180 nan 0.000 0.494 243 N N 0.867 119.738 118.700 0.285 0.000 2.284 243 N HA 0.225 4.965 4.740 0.000 0.000 0.300 243 N C -2.530 173.027 175.510 0.078 0.000 1.047 243 N CA -1.169 51.971 53.050 0.150 0.000 0.821 243 N CB 2.135 40.655 38.487 0.055 0.000 1.337 243 N HN -0.186 nan 8.380 nan 0.000 0.482 244 P HA 0.091 nan 4.420 nan 0.000 0.275 244 P C -0.346 177.001 177.300 0.079 0.000 1.227 244 P CA -0.271 62.864 63.100 0.059 0.000 0.781 244 P CB 0.502 32.221 31.700 0.031 0.000 0.906 245 S N 3.651 119.406 115.700 0.092 0.000 4.139 245 S HA 0.314 4.784 4.470 0.000 0.000 0.215 245 S C 0.469 175.090 174.600 0.036 0.000 1.390 245 S CA -0.718 57.531 58.200 0.082 0.000 0.885 245 S CB -0.813 62.453 63.200 0.109 0.000 1.560 245 S HN 0.644 nan 8.310 nan 0.000 0.449 246 R N -1.340 119.174 120.500 0.022 0.000 2.739 246 R HA 0.417 4.757 4.340 0.000 0.000 0.266 246 R C -2.149 174.151 176.300 -0.001 0.000 1.044 246 R CA -1.028 55.076 56.100 0.008 0.000 0.885 246 R CB 0.513 30.819 30.300 0.010 0.000 1.260 246 R HN 0.082 nan 8.270 nan 0.000 0.477 247 V N 2.713 122.621 119.914 -0.009 0.000 2.385 247 V HA 0.314 4.434 4.120 0.000 0.000 0.269 247 V C 0.758 176.840 176.094 -0.021 0.000 1.043 247 V CA -0.456 61.833 62.300 -0.018 0.000 0.906 247 V CB 0.953 32.764 31.823 -0.021 0.000 0.995 247 V HN 0.562 nan 8.190 nan 0.000 0.467 248 R N 2.773 123.256 120.500 -0.028 0.000 2.590 248 R HA 0.078 4.418 4.340 0.000 0.000 0.274 248 R C 1.616 177.886 176.300 -0.050 0.000 1.061 248 R CA 0.488 56.568 56.100 -0.033 0.000 1.081 248 R CB 0.791 31.068 30.300 -0.037 0.000 0.984 248 R HN 0.925 nan 8.270 nan 0.000 0.448 249 S N 0.449 116.125 115.700 -0.040 0.000 2.469 249 S HA -0.138 4.332 4.470 0.000 0.000 0.238 249 S C 1.584 176.125 174.600 -0.098 0.000 0.998 249 S CA 1.430 59.603 58.200 -0.045 0.000 0.957 249 S CB -0.257 62.936 63.200 -0.012 0.000 0.764 249 S HN 0.825 nan 8.310 nan 0.000 0.514 250 T N -0.304 114.184 114.554 -0.109 0.000 3.160 250 T HA 0.197 4.547 4.350 0.000 0.000 0.257 250 T C 0.588 175.129 174.700 -0.265 0.000 1.147 250 T CA 0.268 62.269 62.100 -0.165 0.000 1.064 250 T CB -0.632 68.174 68.868 -0.104 0.000 0.949 250 T HN 0.419 nan 8.240 nan 0.000 0.526 251 V N 3.299 123.070 119.914 -0.239 0.000 2.498 251 V HA 0.460 4.580 4.120 0.000 0.000 0.279 251 V C -2.479 173.354 176.094 -0.435 0.000 1.048 251 V CA -2.691 59.445 62.300 -0.272 0.000 0.967 251 V CB 0.980 32.707 31.823 -0.161 0.000 0.988 251 V HN 0.149 nan 8.190 nan 0.000 0.473 252 P HA 0.204 nan 4.420 nan 0.000 0.265 252 P C -0.921 176.175 177.300 -0.341 0.000 1.222 252 P CA 0.306 62.858 63.100 -0.914 0.000 0.767 252 P CB 0.476 31.790 31.700 -0.644 0.000 0.801 253 Q N 0.720 120.433 119.800 -0.144 0.000 2.456 253 Q HA 0.235 4.575 4.340 0.000 0.000 0.283 253 Q C -0.132 176.027 176.000 0.265 0.000 1.084 253 Q CA -1.002 54.850 55.803 0.082 0.000 0.801 253 Q CB 2.130 30.892 28.738 0.041 0.000 1.434 253 Q HN 0.476 nan 8.270 nan 0.000 0.419 254 Q N 0.392 120.300 119.800 0.180 0.000 2.540 254 Q HA 0.331 4.671 4.340 0.000 0.000 0.256 254 Q C -0.288 175.805 176.000 0.155 0.000 1.084 254 Q CA 1.268 57.167 55.803 0.160 0.000 0.956 254 Q CB 0.454 29.252 28.738 0.099 0.000 1.303 254 Q HN 0.820 nan 8.270 nan 0.000 0.509 255 G N 1.352 110.222 108.800 0.117 0.000 2.352 255 G HA2 -0.061 3.899 3.960 0.000 0.000 0.283 255 G HA3 -0.061 3.899 3.960 0.000 0.000 0.283 255 G C -1.521 173.426 174.900 0.078 0.000 1.308 255 G CA -0.816 44.345 45.100 0.101 0.000 0.892 255 G HN 0.553 nan 8.290 nan 0.000 0.504 256 Q N 0.917 120.768 119.800 0.084 0.000 2.263 256 Q HA 0.432 4.772 4.340 0.000 0.000 0.289 256 Q C 0.300 176.368 176.000 0.113 0.000 1.061 256 Q CA 1.088 56.938 55.803 0.078 0.000 0.927 256 Q CB 0.554 29.355 28.738 0.103 0.000 1.154 256 Q HN 1.049 nan 8.270 nan 0.000 0.378 257 T N -0.007 114.573 114.554 0.043 0.000 2.928 257 T HA 0.731 5.081 4.350 0.000 0.000 0.296 257 T C -0.012 174.642 174.700 -0.076 0.000 1.000 257 T CA 0.083 62.222 62.100 0.065 0.000 0.989 257 T CB 1.645 70.505 68.868 -0.013 0.000 1.005 257 T HN 0.825 nan 8.240 nan 0.000 0.442 258 G N 1.886 110.555 108.800 -0.218 0.000 2.661 258 G HA2 0.250 4.210 3.960 0.000 0.000 0.685 258 G HA3 0.250 4.210 3.960 0.000 0.000 0.685 258 G C -0.406 174.137 174.900 -0.595 0.000 1.298 258 G CA -0.096 44.822 45.100 -0.302 0.000 0.855 258 G HN 2.061 nan 8.290 nan 0.000 0.560 259 Y N -0.042 119.996 120.300 -0.437 0.000 3.234 259 Y HA -0.222 4.328 4.550 0.000 0.000 0.207 259 Y C 0.542 176.210 175.900 -0.387 0.000 1.316 259 Y CA 1.879 59.777 58.100 -0.336 0.000 1.309 259 Y CB -1.703 36.609 38.460 -0.247 0.000 1.408 259 Y HN 0.911 nan 8.280 nan 0.000 0.544 260 H N -0.620 118.373 119.070 -0.129 0.000 2.731 260 H HA 0.478 5.034 4.556 0.000 0.000 0.368 260 H C -0.198 175.032 175.328 -0.163 0.000 1.168 260 H CA -0.757 55.221 56.048 -0.117 0.000 1.181 260 H CB 1.221 30.948 29.762 -0.059 0.000 1.743 260 H HN 0.372 nan 8.280 nan 0.000 0.547 261 Q N 2.063 121.861 119.800 -0.003 0.000 2.293 261 Q HA 0.326 4.666 4.340 0.000 0.000 0.251 261 Q C -0.761 175.234 176.000 -0.009 0.000 0.930 261 Q CA -0.705 55.053 55.803 -0.075 0.000 0.893 261 Q CB 0.632 29.305 28.738 -0.108 0.000 1.215 261 Q HN 0.493 nan 8.270 nan 0.000 0.425 262 R N 2.337 122.811 120.500 -0.043 0.000 2.584 262 R HA 0.347 4.687 4.340 0.000 0.000 0.276 262 R C -1.424 174.859 176.300 -0.027 0.000 1.046 262 R CA -0.627 55.482 56.100 0.015 0.000 0.906 262 R CB 2.293 32.602 30.300 0.017 0.000 1.215 262 R HN 0.635 nan 8.270 nan 0.000 0.449 263 T N 2.001 116.564 114.554 0.016 0.000 2.947 263 T HA 0.172 4.522 4.350 0.000 0.000 0.337 263 T C -0.136 174.596 174.700 0.053 0.000 1.139 263 T CA -0.409 61.709 62.100 0.029 0.000 0.992 263 T CB 0.632 69.537 68.868 0.062 0.000 1.043 263 T HN 0.353 nan 8.240 nan 0.000 0.498 264 E N 3.483 123.703 120.200 0.033 0.000 2.166 264 E HA 0.256 4.606 4.350 0.000 0.000 0.279 264 E C -0.362 176.269 176.600 0.051 0.000 1.095 264 E CA -0.588 55.835 56.400 0.037 0.000 0.888 264 E CB 0.234 29.940 29.700 0.009 0.000 1.041 264 E HN 0.286 nan 8.360 nan 0.000 0.414 265 L N 4.209 125.464 121.223 0.053 0.000 2.453 265 L HA 0.142 4.482 4.340 0.000 0.000 0.261 265 L C 0.228 177.135 176.870 0.062 0.000 1.179 265 L CA 0.065 54.936 54.840 0.052 0.000 0.813 265 L CB 0.240 42.317 42.059 0.030 0.000 1.110 265 L HN 0.634 nan 8.230 nan 0.000 0.466 266 N N 1.053 119.799 118.700 0.078 0.000 2.650 266 N HA -0.197 4.543 4.740 0.000 0.000 0.272 266 N C -0.753 174.894 175.510 0.227 0.000 1.058 266 N CA 0.686 53.806 53.050 0.117 0.000 0.765 266 N CB -0.797 37.659 38.487 -0.052 0.000 0.902 266 N HN 0.407 nan 8.380 nan 0.000 0.551 267 K N 1.198 121.740 120.400 0.236 0.000 2.211 267 K HA 0.253 4.573 4.320 0.000 0.000 0.275 267 K C 0.733 177.458 176.600 0.209 0.000 1.024 267 K CA -0.488 55.918 56.287 0.198 0.000 0.887 267 K CB 1.870 34.443 32.500 0.123 0.000 1.084 267 K HN 0.292 nan 8.250 nan 0.000 0.463 268 R N 3.440 124.020 120.500 0.133 0.000 2.340 268 R HA 0.200 4.540 4.340 0.000 0.000 0.300 268 R C -0.315 175.929 176.300 -0.092 0.000 1.069 268 R CA -0.357 55.650 56.100 -0.155 0.000 0.984 268 R CB 0.388 30.571 30.300 -0.194 0.000 1.003 268 R HN 0.483 nan 8.270 nan 0.000 0.459 269 L N 7.120 128.258 121.223 -0.140 0.000 2.328 269 L HA 0.136 4.476 4.340 0.000 0.000 0.280 269 L C 1.224 178.041 176.870 -0.089 0.000 1.111 269 L CA -0.603 54.181 54.840 -0.093 0.000 0.909 269 L CB 0.790 42.780 42.059 -0.115 0.000 1.277 269 L HN 0.729 nan 8.230 nan 0.000 0.433 270 I N 0.940 121.480 120.570 -0.051 0.000 2.286 270 I HA -0.117 4.053 4.170 0.000 0.000 0.248 270 I C 0.655 176.759 176.117 -0.021 0.000 1.115 270 I CA 1.344 62.625 61.300 -0.032 0.000 1.392 270 I CB -0.716 37.282 38.000 -0.003 0.000 1.065 270 I HN 0.680 nan 8.210 nan 0.000 0.418 271 D N -1.231 119.160 120.400 -0.015 0.000 2.734 271 D HA 0.376 5.016 4.640 0.000 0.000 0.224 271 D C -1.214 175.055 176.300 -0.052 0.000 1.222 271 D CA -0.414 53.577 54.000 -0.014 0.000 0.761 271 D CB 1.365 42.192 40.800 0.045 0.000 1.569 271 D HN -0.067 nan 8.370 nan 0.000 0.477 272 I N 2.871 123.360 120.570 -0.135 0.000 2.411 272 I HA 0.712 4.882 4.170 0.000 0.000 0.284 272 I C 0.776 176.668 176.117 -0.374 0.000 1.012 272 I CA -0.423 60.723 61.300 -0.258 0.000 1.119 272 I CB 1.558 39.429 38.000 -0.215 0.000 1.261 272 I HN 0.419 nan 8.210 nan 0.000 0.448 273 G N 4.613 112.931 108.800 -0.803 0.000 3.247 273 G HA2 0.743 4.703 3.960 0.000 0.000 0.226 273 G HA3 0.743 4.703 3.960 0.000 0.000 0.226 273 G C -1.460 172.908 174.900 -0.887 0.000 1.220 273 G CA -0.287 44.339 45.100 -0.790 0.000 0.875 273 G HN 0.551 nan 8.290 nan 0.000 0.606 274 E N -2.043 117.876 120.200 -0.468 0.000 2.380 274 E HA 0.500 4.850 4.350 0.000 0.000 0.281 274 E C -0.242 176.471 176.600 0.188 0.000 0.999 274 E CA 0.130 56.476 56.400 -0.090 0.000 0.800 274 E CB 1.420 31.078 29.700 -0.069 0.000 1.228 274 E HN 1.883 nan 8.360 nan 0.000 0.436 275 G N 2.719 111.674 108.800 0.258 0.000 2.306 275 G HA2 -0.066 3.894 3.960 0.000 0.000 0.262 275 G HA3 -0.066 3.894 3.960 0.000 0.000 0.262 275 G C -0.583 174.435 174.900 0.196 0.000 1.263 275 G CA 0.115 45.334 45.100 0.199 0.000 1.088 275 G HN 0.716 nan 8.290 nan 0.000 0.489 276 D N -0.543 119.924 120.400 0.111 0.000 2.479 276 D HA 0.178 4.818 4.640 0.000 0.000 0.218 276 D C 1.251 177.541 176.300 -0.016 0.000 1.177 276 D CA 0.665 54.693 54.000 0.046 0.000 0.830 276 D CB 0.200 41.025 40.800 0.041 0.000 1.014 276 D HN 0.638 nan 8.370 nan 0.000 0.503 277 E N 1.279 121.478 120.200 -0.001 0.000 2.130 277 E HA -0.130 4.220 4.350 0.000 0.000 0.196 277 E C -0.627 175.884 176.600 -0.149 0.000 0.998 277 E CA 1.558 57.935 56.400 -0.039 0.000 0.806 277 E CB -0.687 29.041 29.700 0.047 0.000 0.738 277 E HN 0.409 nan 8.360 nan 0.000 0.459 278 P HA 0.003 nan 4.420 nan 0.000 0.235 278 P C 0.024 177.282 177.300 -0.070 0.000 1.177 278 P CA 0.608 63.538 63.100 -0.284 0.000 0.785 278 P CB 0.211 31.537 31.700 -0.623 0.000 0.885 279 T N 1.155 115.685 114.554 -0.041 0.000 2.937 279 T HA 0.130 4.480 4.350 0.000 0.000 0.316 279 T C 0.506 175.023 174.700 -0.306 0.000 1.079 279 T CA 0.302 62.358 62.100 -0.073 0.000 1.131 279 T CB 0.713 69.564 68.868 -0.028 0.000 1.000 279 T HN -0.239 nan 8.240 nan 0.000 0.549 280 V N 2.630 122.132 119.914 -0.688 0.000 2.837 280 V HA 0.213 4.333 4.120 0.000 0.000 0.310 280 V C 0.196 176.097 176.094 -0.323 0.000 1.059 280 V CA -0.852 61.142 62.300 -0.511 0.000 1.004 280 V CB 1.711 33.124 31.823 -0.684 0.000 1.045 280 V HN 0.823 nan 8.190 nan 0.000 0.465 281 D N 2.098 122.380 120.400 -0.197 0.000 2.425 281 D HA 0.415 5.055 4.640 0.000 0.000 0.247 281 D C 1.025 177.256 176.300 -0.116 0.000 1.147 281 D CA 1.433 55.360 54.000 -0.122 0.000 0.879 281 D CB 1.156 41.912 40.800 -0.073 0.000 1.179 281 D HN 0.916 nan 8.370 nan 0.000 0.456 282 G N 1.303 110.051 108.800 -0.086 0.000 2.268 282 G HA2 -0.023 3.937 3.960 0.000 0.000 0.240 282 G HA3 -0.023 3.937 3.960 0.000 0.000 0.240 282 G C 0.651 175.512 174.900 -0.065 0.000 1.010 282 G CA 0.201 45.264 45.100 -0.062 0.000 0.618 282 G HN 1.386 nan 8.290 nan 0.000 0.516 283 G N -1.268 107.458 108.800 -0.123 0.000 2.629 283 G HA2 0.275 4.235 3.960 0.000 0.000 0.686 283 G HA3 0.275 4.235 3.960 0.000 0.000 0.686 283 G C -0.333 174.494 174.900 -0.121 0.000 1.232 283 G CA -0.175 44.866 45.100 -0.099 0.000 0.803 283 G HN 1.189 nan 8.290 nan 0.000 0.638 284 F N 0.412 120.420 119.950 0.097 0.000 2.541 284 F HA 0.341 4.868 4.527 0.000 0.000 0.378 284 F C 1.634 177.504 175.800 0.117 0.000 1.068 284 F CA -0.130 57.932 58.000 0.104 0.000 1.199 284 F CB 1.080 40.163 39.000 0.138 0.000 1.091 284 F HN 0.366 nan 8.300 nan 0.000 0.555 285 V N 5.919 125.971 119.914 0.231 0.000 2.539 285 V HA -0.154 3.966 4.120 0.000 0.000 0.300 285 V C 0.807 177.009 176.094 0.180 0.000 1.019 285 V CA 0.163 62.557 62.300 0.156 0.000 1.160 285 V CB -0.366 31.521 31.823 0.107 0.000 0.901 285 V HN 0.972 nan 8.190 nan 0.000 0.481 286 N N 2.470 121.253 118.700 0.138 0.000 2.800 286 N HA -0.252 4.488 4.740 0.000 0.000 0.250 286 N C -0.043 175.581 175.510 0.190 0.000 1.078 286 N CA 1.822 54.946 53.050 0.124 0.000 0.804 286 N CB -0.888 37.661 38.487 0.103 0.000 1.135 286 N HN 0.927 nan 8.380 nan 0.000 0.565 287 Y N -0.923 119.430 120.300 0.088 0.000 3.274 287 Y HA 0.511 5.061 4.550 0.000 0.000 0.174 287 Y C 1.316 177.272 175.900 0.094 0.000 0.880 287 Y CA 1.632 59.784 58.100 0.087 0.000 1.793 287 Y CB 0.415 38.939 38.460 0.107 0.000 1.409 287 Y HN 0.124 nan 8.280 nan 0.000 0.368 288 G N 0.499 109.431 108.800 0.220 0.000 2.356 288 G HA2 0.162 4.122 3.960 0.000 0.000 0.266 288 G HA3 0.162 4.122 3.960 0.000 0.000 0.266 288 G C -1.718 173.351 174.900 0.282 0.000 1.312 288 G CA -0.809 44.333 45.100 0.069 0.000 0.922 288 G HN 0.154 nan 8.290 nan 0.000 0.480 289 E N -0.726 119.570 120.200 0.159 0.000 2.204 289 E HA 0.568 4.918 4.350 0.000 0.000 0.276 289 E C -0.745 176.000 176.600 0.241 0.000 0.974 289 E CA -0.765 55.743 56.400 0.179 0.000 0.815 289 E CB 2.776 32.519 29.700 0.072 0.000 1.119 289 E HN 0.308 nan 8.360 nan 0.000 0.393 290 V N 2.228 122.308 119.914 0.276 0.000 2.427 290 V HA 0.268 4.388 4.120 0.000 0.000 0.286 290 V C -0.540 175.644 176.094 0.151 0.000 1.034 290 V CA -0.320 62.125 62.300 0.242 0.000 0.893 290 V CB 1.540 33.509 31.823 0.243 0.000 0.982 290 V HN 0.732 nan 8.190 nan 0.000 0.452 291 D N 2.765 123.255 120.400 0.150 0.000 3.117 291 D HA 0.528 5.168 4.640 0.000 0.000 0.241 291 D C -0.116 176.265 176.300 0.136 0.000 1.385 291 D CA 0.666 54.742 54.000 0.128 0.000 0.855 291 D CB 0.440 41.293 40.800 0.088 0.000 1.498 291 D HN 0.845 nan 8.370 nan 0.000 0.584 292 G N 0.941 109.852 108.800 0.185 0.000 2.364 292 G HA2 0.401 4.361 3.960 0.000 0.000 0.286 292 G HA3 0.401 4.361 3.960 0.000 0.000 0.286 292 G C -2.997 172.009 174.900 0.176 0.000 1.241 292 G CA -0.757 44.434 45.100 0.150 0.000 0.887 292 G HN 0.031 nan 8.290 nan 0.000 0.484 293 P HA 0.416 nan 4.420 nan 0.000 0.271 293 P C -1.269 176.101 177.300 0.115 0.000 1.220 293 P CA 0.362 63.481 63.100 0.031 0.000 0.768 293 P CB 0.184 31.903 31.700 0.032 0.000 0.848 294 Y N -0.211 120.101 120.300 0.020 0.000 2.615 294 Y HA 0.838 5.388 4.550 0.000 0.000 0.341 294 Y C -1.030 174.849 175.900 -0.036 0.000 1.089 294 Y CA -1.133 56.973 58.100 0.011 0.000 1.049 294 Y CB 0.811 39.282 38.460 0.020 0.000 1.296 294 Y HN 0.123 nan 8.280 nan 0.000 0.470 295 T N 3.066 117.741 114.554 0.202 0.000 2.893 295 T HA 0.525 4.875 4.350 0.000 0.000 0.293 295 T C -1.159 173.638 174.700 0.162 0.000 1.027 295 T CA -0.669 61.459 62.100 0.047 0.000 0.988 295 T CB 1.258 70.021 68.868 -0.176 0.000 1.043 295 T HN 0.655 nan 8.240 nan 0.000 0.461 296 L N 3.162 124.461 121.223 0.125 0.000 2.276 296 L HA 0.567 4.907 4.340 0.000 0.000 0.286 296 L C -0.525 176.374 176.870 0.048 0.000 1.024 296 L CA -0.894 54.001 54.840 0.092 0.000 0.826 296 L CB 1.260 43.378 42.059 0.098 0.000 1.211 296 L HN 0.333 nan 8.230 nan 0.000 0.422 297 V N 3.743 123.692 119.914 0.058 0.000 2.472 297 V HA 0.226 4.346 4.120 0.000 0.000 0.290 297 V C 0.393 176.511 176.094 0.041 0.000 1.037 297 V CA -0.848 61.491 62.300 0.065 0.000 0.908 297 V CB 1.863 33.755 31.823 0.115 0.000 0.985 297 V HN 0.628 nan 8.190 nan 0.000 0.454 298 K N 3.267 123.690 120.400 0.038 0.000 2.412 298 K HA 0.447 4.767 4.320 0.000 0.000 0.281 298 K C 0.866 177.491 176.600 0.042 0.000 1.027 298 K CA 1.083 57.393 56.287 0.040 0.000 0.989 298 K CB 0.147 32.674 32.500 0.046 0.000 0.935 298 K HN 1.092 nan 8.250 nan 0.000 0.475 299 G N 2.412 111.233 108.800 0.035 0.000 2.525 299 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 299 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 299 G C -0.522 174.385 174.900 0.012 0.000 1.238 299 G CA -0.047 45.069 45.100 0.027 0.000 0.926 299 G HN 0.900 nan 8.290 nan 0.000 0.574 300 S N -1.558 114.144 115.700 0.003 0.000 2.718 300 S HA 0.839 5.309 4.470 0.000 0.000 0.300 300 S C -0.519 174.065 174.600 -0.026 0.000 1.117 300 S CA -0.132 58.059 58.200 -0.015 0.000 1.002 300 S CB 2.346 65.536 63.200 -0.018 0.000 1.092 300 S HN 1.672 nan 8.310 nan 0.000 0.542 301 V N 2.228 122.112 119.914 -0.049 0.000 2.760 301 V HA 0.524 4.644 4.120 0.000 0.000 0.309 301 V C -2.336 173.708 176.094 -0.083 0.000 1.077 301 V CA -1.839 60.415 62.300 -0.075 0.000 0.910 301 V CB 1.970 33.731 31.823 -0.103 0.000 1.008 301 V HN 0.939 nan 8.190 nan 0.000 0.424 302 P HA 0.361 nan 4.420 nan 0.000 0.269 302 P C 0.185 177.424 177.300 -0.101 0.000 1.217 302 P CA 0.976 64.022 63.100 -0.090 0.000 0.783 302 P CB 0.720 32.364 31.700 -0.095 0.000 0.898 303 G N 1.399 110.147 108.800 -0.086 0.000 2.707 303 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 303 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 303 G C -3.238 171.632 174.900 -0.050 0.000 1.315 303 G CA -0.655 44.401 45.100 -0.075 0.000 0.832 303 G HN 0.643 nan 8.290 nan 0.000 0.573 304 P HA 0.421 nan 4.420 nan 0.000 0.287 304 P C -0.848 176.454 177.300 0.002 0.000 1.292 304 P CA -0.709 62.389 63.100 -0.004 0.000 0.879 304 P CB 1.168 32.882 31.700 0.023 0.000 1.214 305 D N 1.295 121.700 120.400 0.009 0.000 2.493 305 D HA -0.022 4.618 4.640 0.000 0.000 0.240 305 D C 0.842 177.225 176.300 0.138 0.000 1.142 305 D CA 0.866 54.876 54.000 0.018 0.000 0.872 305 D CB 0.243 41.083 40.800 0.066 0.000 1.173 305 D HN 0.461 nan 8.370 nan 0.000 0.467 306 K N -0.349 120.168 120.400 0.194 0.000 3.595 306 K HA -0.181 4.139 4.320 0.000 0.000 0.264 306 K C 0.689 177.451 176.600 0.271 0.000 1.163 306 K CA 0.539 57.010 56.287 0.305 0.000 1.011 306 K CB -0.686 31.951 32.500 0.228 0.000 1.297 306 K HN 0.394 nan 8.250 nan 0.000 0.520 307 R N 1.839 122.433 120.500 0.157 0.000 2.539 307 R HA 0.263 4.603 4.340 0.000 0.000 0.275 307 R C -0.277 176.058 176.300 0.059 0.000 1.077 307 R CA -0.446 55.723 56.100 0.115 0.000 1.097 307 R CB 0.480 30.792 30.300 0.021 0.000 1.018 307 R HN 0.116 nan 8.270 nan 0.000 0.483 308 L N 5.451 126.658 121.223 -0.027 0.000 2.410 308 L HA 0.194 4.534 4.340 0.000 0.000 0.273 308 L C -0.851 175.844 176.870 -0.293 0.000 1.152 308 L CA 0.144 54.774 54.840 -0.349 0.000 0.855 308 L CB 1.092 42.956 42.059 -0.325 0.000 1.129 308 L HN 0.391 nan 8.230 nan 0.000 0.463 309 V N 3.223 122.928 119.914 -0.349 0.000 2.864 309 V HA 0.725 4.845 4.120 0.000 0.000 0.314 309 V C -0.193 175.664 176.094 -0.394 0.000 1.073 309 V CA -1.017 61.067 62.300 -0.359 0.000 0.956 309 V CB 1.789 33.380 31.823 -0.386 0.000 1.023 309 V HN 0.782 nan 8.190 nan 0.000 0.435 310 R N 1.878 122.147 120.500 -0.384 0.000 2.637 310 R HA 0.666 5.006 4.340 0.000 0.000 0.291 310 R C -1.704 174.560 176.300 -0.060 0.000 0.963 310 R CA -0.375 55.633 56.100 -0.154 0.000 0.901 310 R CB 2.198 32.424 30.300 -0.123 0.000 1.160 310 R HN 0.735 nan 8.270 nan 0.000 0.457 311 F N 1.664 121.789 119.950 0.292 0.000 2.458 311 F HA 0.559 5.086 4.527 0.000 0.000 0.330 311 F C 0.740 176.742 175.800 0.338 0.000 1.082 311 F CA -0.656 57.458 58.000 0.189 0.000 0.995 311 F CB 1.371 40.248 39.000 -0.204 0.000 1.170 311 F HN 0.172 nan 8.300 nan 0.000 0.478 312 R N 2.519 123.261 120.500 0.403 0.000 2.604 312 R HA 0.443 4.783 4.340 0.000 0.000 0.270 312 R C -3.503 173.022 176.300 0.375 0.000 1.052 312 R CA -2.001 54.243 56.100 0.242 0.000 0.902 312 R CB 2.479 32.414 30.300 -0.608 0.000 1.233 312 R HN 0.257 nan 8.270 nan 0.000 0.455 313 P HA 0.061 nan 4.420 nan 0.000 0.267 313 P C -0.637 176.757 177.300 0.156 0.000 1.209 313 P CA 0.196 63.457 63.100 0.267 0.000 0.763 313 P CB 0.847 32.581 31.700 0.055 0.000 0.816 314 A N 3.660 126.589 122.820 0.181 0.000 2.603 314 A HA 0.016 4.336 4.320 0.000 0.000 0.235 314 A C 1.379 178.997 177.584 0.057 0.000 1.035 314 A CA 0.455 52.559 52.037 0.113 0.000 0.755 314 A CB -0.434 18.650 19.000 0.141 0.000 0.954 314 A HN 0.564 nan 8.150 nan 0.000 0.511 315 V N 0.326 120.251 119.914 0.019 0.000 3.650 315 V HA 0.293 4.413 4.120 0.000 0.000 0.271 315 V C 0.705 176.799 176.094 -0.000 0.000 1.281 315 V CA 0.923 63.226 62.300 0.005 0.000 1.120 315 V CB -1.050 30.762 31.823 -0.019 0.000 0.856 315 V HN 0.960 nan 8.190 nan 0.000 0.443 316 R N -0.370 120.128 120.500 -0.003 0.000 2.924 316 R HA 0.525 4.865 4.340 0.000 0.000 0.233 316 R C -3.399 172.880 176.300 -0.036 0.000 1.685 316 R CA -1.141 54.949 56.100 -0.017 0.000 1.462 316 R CB 0.062 30.350 30.300 -0.021 0.000 1.542 316 R HN 0.233 nan 8.270 nan 0.000 0.667 317 P HA 0.294 nan 4.420 nan 0.000 0.278 317 P C -0.293 176.930 177.300 -0.128 0.000 1.238 317 P CA -0.673 62.361 63.100 -0.110 0.000 0.794 317 P CB 0.934 32.600 31.700 -0.055 0.000 0.955 318 N N 0.056 118.631 118.700 -0.209 0.000 2.454 318 N HA 0.051 4.791 4.740 0.000 0.000 0.177 318 N C -0.141 175.284 175.510 -0.142 0.000 1.049 318 N CA 0.803 53.764 53.050 -0.149 0.000 0.887 318 N CB 0.221 38.623 38.487 -0.142 0.000 1.095 318 N HN 0.469 nan 8.380 nan 0.000 0.446 319 D N 0.688 120.948 120.400 -0.233 0.000 2.326 319 D HA 0.188 4.828 4.640 0.000 0.000 0.248 319 D C -0.113 176.187 176.300 0.001 0.000 1.001 319 D CA -0.346 53.590 54.000 -0.107 0.000 0.961 319 D CB 1.593 42.344 40.800 -0.082 0.000 1.183 319 D HN -0.135 nan 8.370 nan 0.000 0.502 320 Q N 0.460 120.303 119.800 0.072 0.000 2.299 320 Q HA 0.332 4.672 4.340 0.000 0.000 0.246 320 Q C -2.482 173.628 176.000 0.183 0.000 0.935 320 Q CA -1.265 54.598 55.803 0.101 0.000 0.887 320 Q CB 0.908 29.684 28.738 0.062 0.000 1.223 320 Q HN 0.009 nan 8.270 nan 0.000 0.439 321 P HA 0.114 nan 4.420 nan 0.000 0.268 321 P C -1.297 176.045 177.300 0.070 0.000 1.204 321 P CA 0.174 63.353 63.100 0.131 0.000 0.768 321 P CB 0.608 32.358 31.700 0.082 0.000 0.842 322 R N 2.810 123.331 120.500 0.035 0.000 2.477 322 R HA 0.306 4.646 4.340 0.000 0.000 0.285 322 R C -0.175 176.115 176.300 -0.016 0.000 1.415 322 R CA -0.420 55.690 56.100 0.018 0.000 1.446 322 R CB 0.059 30.378 30.300 0.032 0.000 1.110 322 R HN 0.440 nan 8.270 nan 0.000 0.590 323 L N 1.666 122.880 121.223 -0.015 0.000 2.536 323 L HA -0.081 4.259 4.340 0.000 0.000 0.294 323 L C 0.033 176.888 176.870 -0.025 0.000 1.257 323 L CA 0.356 55.181 54.840 -0.025 0.000 0.850 323 L CB 0.051 42.099 42.059 -0.019 0.000 1.105 323 L HN 0.640 nan 8.230 nan 0.000 0.517 324 D N 0.486 120.867 120.400 -0.031 0.000 3.061 324 D HA -0.140 4.500 4.640 0.000 0.000 0.203 324 D C -2.331 173.958 176.300 -0.018 0.000 1.245 324 D CA 0.123 54.107 54.000 -0.027 0.000 0.812 324 D CB -0.941 39.845 40.800 -0.023 0.000 0.857 324 D HN 0.322 nan 8.370 nan 0.000 0.387 325 P HA 0.058 nan 4.420 nan 0.000 0.271 325 P C -0.093 177.208 177.300 0.001 0.000 1.218 325 P CA -0.255 62.840 63.100 -0.008 0.000 0.780 325 P CB 0.680 32.372 31.700 -0.013 0.000 0.901 326 E N 1.882 122.088 120.200 0.009 0.000 2.257 326 E HA 0.190 4.540 4.350 0.000 0.000 0.278 326 E C -1.010 175.604 176.600 0.024 0.000 1.049 326 E CA -0.425 55.984 56.400 0.016 0.000 0.876 326 E CB 0.439 30.150 29.700 0.018 0.000 1.035 326 E HN 0.109 nan 8.360 nan 0.000 0.419 327 V N 6.805 126.735 119.914 0.026 0.000 2.333 327 V HA 0.218 4.338 4.120 0.000 0.000 0.274 327 V C 1.114 177.238 176.094 0.050 0.000 1.028 327 V CA -0.320 62.001 62.300 0.034 0.000 0.851 327 V CB 1.144 32.982 31.823 0.026 0.000 1.000 327 V HN 0.757 nan 8.190 nan 0.000 0.456 328 R N 2.812 123.355 120.500 0.071 0.000 2.223 328 R HA 0.176 4.516 4.340 0.000 0.000 0.198 328 R C -0.431 175.977 176.300 0.180 0.000 0.984 328 R CA 0.521 56.679 56.100 0.096 0.000 1.018 328 R CB 0.494 30.844 30.300 0.082 0.000 0.945 328 R HN 0.640 nan 8.270 nan 0.000 0.479 329 Y N -0.535 119.759 120.300 -0.009 0.000 2.424 329 Y HA 0.270 4.820 4.550 0.000 0.000 0.323 329 Y C -1.769 174.098 175.900 -0.055 0.000 1.174 329 Y CA -1.366 56.717 58.100 -0.029 0.000 1.060 329 Y CB 1.459 39.901 38.460 -0.031 0.000 1.314 329 Y HN -0.367 nan 8.280 nan 0.000 0.439 330 V N 4.887 124.345 119.914 -0.761 0.000 2.444 330 V HA 0.404 4.524 4.120 0.000 0.000 0.294 330 V C -0.102 175.306 176.094 -1.142 0.000 1.022 330 V CA -0.837 61.029 62.300 -0.724 0.000 0.850 330 V CB 1.593 33.217 31.823 -0.331 0.000 0.992 330 V HN 0.804 nan 8.190 nan 0.000 0.426 331 S N 4.049 119.122 115.700 -1.046 0.000 2.505 331 S HA 0.218 4.688 4.470 0.000 0.000 0.276 331 S C 0.797 175.181 174.600 -0.360 0.000 1.274 331 S CA -0.404 57.346 58.200 -0.750 0.000 1.053 331 S CB 0.070 62.796 63.200 -0.789 0.000 0.919 331 S HN 0.752 nan 8.310 nan 0.000 0.490 332 N N 3.404 121.978 118.700 -0.211 0.000 2.234 332 N HA 0.056 4.796 4.740 0.000 0.000 0.227 332 N C -0.161 175.289 175.510 -0.100 0.000 1.151 332 N CA -0.122 52.838 53.050 -0.149 0.000 0.865 332 N CB 0.492 38.915 38.487 -0.107 0.000 1.066 332 N HN 0.760 nan 8.380 nan 0.000 0.515 333 E N 1.484 121.651 120.200 -0.055 0.000 2.376 333 E HA 0.021 4.371 4.350 0.000 0.000 0.266 333 E C -0.103 176.472 176.600 -0.041 0.000 1.009 333 E CA -0.016 56.379 56.400 -0.009 0.000 0.902 333 E CB 0.713 30.449 29.700 0.060 0.000 0.972 333 E HN -0.028 nan 8.360 nan 0.000 0.439 334 S N 3.554 119.227 115.700 -0.046 0.000 2.561 334 S HA -0.075 4.395 4.470 0.000 0.000 0.294 334 S C 0.616 175.195 174.600 -0.035 0.000 1.294 334 S CA -0.181 57.982 58.200 -0.062 0.000 1.055 334 S CB 0.224 63.400 63.200 -0.040 0.000 0.819 334 S HN 0.571 nan 8.310 nan 0.000 0.503 335 N N 2.931 121.602 118.700 -0.048 0.000 2.322 335 N HA 0.112 4.852 4.740 0.000 0.000 0.194 335 N C -0.527 174.989 175.510 0.010 0.000 1.126 335 N CA 0.283 53.333 53.050 -0.001 0.000 0.845 335 N CB 0.296 38.797 38.487 0.023 0.000 0.976 335 N HN 0.630 nan 8.380 nan 0.000 0.475 336 Q N 0.074 119.873 119.800 -0.002 0.000 2.368 336 Q HA 0.596 4.936 4.340 0.000 0.000 0.263 336 Q C 0.187 176.189 176.000 0.004 0.000 1.009 336 Q CA -0.650 55.156 55.803 0.004 0.000 0.818 336 Q CB 1.775 30.513 28.738 -0.001 0.000 1.239 336 Q HN 0.225 nan 8.270 nan 0.000 0.464 337 G N 0.000 108.805 108.800 0.008 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.105 45.100 0.008 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925