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 3n6h_1_A DATA FIRST_RESID 7 DATA SEQUENCE SVPVITDXKV IPVAGHDSXL XNVGGAHSPY FTRNIVILTD NSGHTGVGEA DATA SEQUENCE PGGATIENAL TEAIPHVVGR PISILNKIVN DXHNXXXXXX XXXXXXXAWT DATA SEQUENCE FELRVNAVAA LEAALLDLXG QFLGVPVAEL LGPGKQRDEV TVLGYLFYVG DATA SEQUENCE DDKITDLPYQ QPVTGKHEWY DIRRKKAXDT QAVIELAAAS KDRYGFKDFK DATA SEQUENCE LKGGVFEGSK EIDTVIELKK HFPDARITLD PNGCWSLDEA IQLCKGLNDV DATA SEQUENCE LTYAEDPCIG ENGYSGREIX AEFRRRTGIP TATNXIATNW REXCHAIXLQ DATA SEQUENCE SVDIPLADPH FWTLTGASRV AQLCNEWGLT WGCHSNNHFD ISLAXFSHVG DATA SEQUENCE AAAPGNPTAL DTHWIWQEGD FYLTKNPLEI KDGKIKLNDK PGLGIELNXD DATA SEQUENCE NVLKAHELHK KLPNGARNDA IPXQFYYPGW KFDRKRPAXV RE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.596 174.600 -0.006 0.000 1.055 7 S CA 0.000 58.223 58.200 0.039 0.000 1.107 7 S CB 0.000 63.203 63.200 0.006 0.000 0.593 8 V N 3.949 123.793 119.914 -0.118 0.000 2.509 8 V HA 0.441 4.567 4.120 0.011 0.000 0.284 8 V C -2.063 173.825 176.094 -0.344 0.000 1.047 8 V CA -1.615 60.465 62.300 -0.368 0.000 0.952 8 V CB 1.131 32.801 31.823 -0.256 0.000 0.988 8 V HN 0.708 nan 8.190 nan 0.000 0.469 9 P HA 0.183 nan 4.420 nan 0.000 0.267 9 P C -0.875 176.319 177.300 -0.176 0.000 1.200 9 P CA 0.088 63.025 63.100 -0.272 0.000 0.772 9 P CB 0.519 32.060 31.700 -0.265 0.000 0.855 10 V N 4.113 123.961 119.914 -0.111 0.000 2.680 10 V HA 0.320 4.447 4.120 0.011 0.000 0.309 10 V C 0.333 176.394 176.094 -0.054 0.000 1.052 10 V CA -0.751 61.503 62.300 -0.076 0.000 0.908 10 V CB 1.885 33.670 31.823 -0.063 0.000 1.001 10 V HN 0.370 nan 8.190 nan 0.000 0.431 11 I N 3.788 124.334 120.570 -0.040 0.000 2.436 11 I HA 0.139 4.315 4.170 0.011 0.000 0.289 11 I C 1.511 177.613 176.117 -0.024 0.000 1.083 11 I CA 0.442 61.727 61.300 -0.026 0.000 1.372 11 I CB 1.447 39.437 38.000 -0.016 0.000 1.408 11 I HN 0.911 nan 8.210 nan 0.000 0.516 12 T N 0.282 114.823 114.554 -0.021 0.000 3.040 12 T HA 0.192 4.549 4.350 0.011 0.000 0.252 12 T C 0.304 174.995 174.700 -0.016 0.000 1.064 12 T CA 0.042 62.129 62.100 -0.021 0.000 1.110 12 T CB 0.160 69.015 68.868 -0.022 0.000 0.921 12 T HN 0.561 nan 8.240 nan 0.000 0.480 16 V N 4.382 124.255 119.914 -0.068 0.000 2.483 16 V HA 0.699 4.825 4.120 0.011 0.000 0.297 16 V C -1.420 174.590 176.094 -0.140 0.000 1.027 16 V CA -0.372 61.881 62.300 -0.078 0.000 0.855 16 V CB 0.994 32.787 31.823 -0.051 0.000 0.995 16 V HN 0.674 nan 8.190 nan 0.000 0.424 17 I N 8.948 129.418 120.570 -0.167 0.000 2.468 17 I HA 0.447 4.623 4.170 0.011 0.000 0.284 17 I C -2.516 173.452 176.117 -0.249 0.000 1.038 17 I CA -1.940 59.182 61.300 -0.296 0.000 1.083 17 I CB 2.661 40.477 38.000 -0.307 0.000 1.223 17 I HN 0.460 nan 8.210 nan 0.000 0.443 18 P HA 0.157 nan 4.420 nan 0.000 0.271 18 P C -0.727 176.390 177.300 -0.306 0.000 1.216 18 P CA -0.008 62.838 63.100 -0.422 0.000 0.771 18 P CB 1.387 32.610 31.700 -0.796 0.000 0.864 19 V N -0.532 119.284 119.914 -0.162 0.000 3.049 19 V HA 0.952 5.079 4.120 0.011 0.000 0.309 19 V C -1.149 175.032 176.094 0.145 0.000 1.148 19 V CA -1.370 60.938 62.300 0.013 0.000 0.990 19 V CB 1.815 33.590 31.823 -0.081 0.000 1.039 19 V HN 0.699 nan 8.190 nan 0.000 0.430 20 A N 1.398 124.236 122.820 0.030 0.000 2.435 20 A HA 1.070 5.396 4.320 0.011 0.000 0.304 20 A C 0.001 177.433 177.584 -0.254 0.000 1.064 20 A CA -0.108 51.841 52.037 -0.146 0.000 0.727 20 A CB 1.712 20.580 19.000 -0.221 0.000 1.284 20 A HN 2.169 nan 8.150 nan 0.000 0.415 21 G N -0.562 107.853 108.800 -0.642 0.000 2.949 21 G HA2 0.609 4.575 3.960 0.011 0.000 0.285 21 G HA3 0.609 4.575 3.960 0.011 0.000 0.285 21 G C -1.316 173.353 174.900 -0.386 0.000 1.395 21 G CA -0.628 44.167 45.100 -0.508 0.000 0.901 21 G HN 0.829 nan 8.290 nan 0.000 0.519 22 H N -0.655 118.505 119.070 0.150 0.000 2.472 22 H HA 0.593 5.156 4.556 0.012 0.000 0.335 22 H C -0.843 174.645 175.328 0.265 0.000 1.136 22 H CA -0.084 56.061 56.048 0.162 0.000 1.264 22 H CB 2.076 31.886 29.762 0.080 0.000 1.486 22 H HN 0.406 nan 8.280 nan 0.000 0.517 23 D N -0.095 120.476 120.400 0.286 0.000 2.552 23 D HA 0.340 4.987 4.640 0.011 0.000 0.239 23 D C -0.437 175.950 176.300 0.145 0.000 1.139 23 D CA -0.538 53.567 54.000 0.175 0.000 0.914 23 D CB 1.852 42.725 40.800 0.123 0.000 1.461 23 D HN 0.467 nan 8.370 nan 0.000 0.462 29 V N -0.512 119.473 119.914 0.118 0.000 2.469 29 V HA -0.079 4.048 4.120 0.011 0.000 0.251 29 V C 2.303 178.665 176.094 0.447 0.000 1.064 29 V CA 2.201 64.663 62.300 0.271 0.000 1.066 29 V CB -1.317 30.699 31.823 0.321 0.000 0.667 29 V HN 0.894 nan 8.190 nan 0.000 0.461 30 G N -0.999 107.927 108.800 0.211 0.000 2.598 30 G HA2 0.375 4.341 3.960 0.011 0.000 0.215 30 G HA3 0.375 4.341 3.960 0.011 0.000 0.215 30 G C 0.792 175.867 174.900 0.293 0.000 1.131 30 G CA 1.038 46.193 45.100 0.091 0.000 0.785 30 G HN 1.042 nan 8.290 nan 0.000 0.539 31 G N -1.146 107.713 108.800 0.098 0.000 2.204 31 G HA2 0.485 4.452 3.960 0.011 0.000 0.153 31 G HA3 0.485 4.452 3.960 0.011 0.000 0.153 31 G C -0.726 174.014 174.900 -0.266 0.000 1.295 31 G CA -0.080 44.800 45.100 -0.365 0.000 1.257 31 G HN 1.274 nan 8.290 nan 0.000 0.495 32 A N -0.615 122.086 122.820 -0.198 0.000 2.401 32 A HA 0.835 5.162 4.320 0.011 0.000 0.310 32 A C -0.334 177.288 177.584 0.063 0.000 1.075 32 A CA -0.320 51.646 52.037 -0.117 0.000 0.746 32 A CB 0.711 19.657 19.000 -0.091 0.000 1.277 32 A HN 0.885 nan 8.150 nan 0.000 0.425 33 H N 0.645 119.680 119.070 -0.059 0.000 2.790 33 H HA 0.243 4.805 4.556 0.011 0.000 0.358 33 H C 1.020 176.402 175.328 0.089 0.000 1.103 33 H CA 0.530 56.562 56.048 -0.026 0.000 1.426 33 H CB 0.923 30.613 29.762 -0.120 0.000 1.424 33 H HN 0.712 nan 8.280 nan 0.000 0.599 34 S N 2.571 118.366 115.700 0.158 0.000 2.593 34 S HA 0.009 4.486 4.470 0.011 0.000 0.269 34 S C -1.256 173.287 174.600 -0.094 0.000 1.334 34 S CA -1.408 56.813 58.200 0.036 0.000 1.015 34 S CB 0.636 63.847 63.200 0.018 0.000 0.912 34 S HN 0.543 nan 8.310 nan 0.000 0.541 35 P HA -0.021 nan 4.420 nan 0.000 0.220 35 P C -0.549 176.428 177.300 -0.539 0.000 1.148 35 P CA 1.245 63.850 63.100 -0.825 0.000 0.803 35 P CB -0.128 30.775 31.700 -1.329 0.000 0.782 36 Y N 0.274 120.520 120.300 -0.090 0.000 2.409 36 Y HA 0.459 5.016 4.550 0.011 0.000 0.339 36 Y C 0.576 176.469 175.900 -0.012 0.000 1.033 36 Y CA -1.619 56.422 58.100 -0.099 0.000 1.094 36 Y CB 0.741 39.084 38.460 -0.195 0.000 1.210 36 Y HN -0.180 nan 8.280 nan 0.000 0.456 37 F N -0.181 119.787 119.950 0.031 0.000 2.522 37 F HA 0.884 5.417 4.527 0.010 0.000 0.324 37 F C -0.387 175.447 175.800 0.058 0.000 1.077 37 F CA -1.067 56.917 58.000 -0.027 0.000 0.944 37 F CB 1.526 40.453 39.000 -0.122 0.000 1.175 37 F HN 0.429 nan 8.300 nan 0.000 0.468 38 T N 1.398 116.026 114.554 0.124 0.000 2.863 38 T HA 0.791 5.147 4.350 0.011 0.000 0.285 38 T C -0.663 174.180 174.700 0.239 0.000 1.009 38 T CA -0.895 61.292 62.100 0.144 0.000 0.989 38 T CB 1.984 70.967 68.868 0.191 0.000 1.004 38 T HN 0.932 nan 8.240 nan 0.000 0.455 39 R N 1.589 122.238 120.500 0.248 0.000 2.846 39 R HA 0.558 4.905 4.340 0.011 0.000 0.263 39 R C -1.108 175.278 176.300 0.144 0.000 1.080 39 R CA -1.114 55.135 56.100 0.249 0.000 0.961 39 R CB 1.544 32.083 30.300 0.398 0.000 1.231 39 R HN 0.622 nan 8.270 nan 0.000 0.465 40 N N 0.945 119.721 118.700 0.128 0.000 2.346 40 N HA 0.390 5.137 4.740 0.011 0.000 0.289 40 N C -1.100 174.448 175.510 0.063 0.000 1.027 40 N CA -0.501 52.579 53.050 0.051 0.000 0.864 40 N CB 1.851 40.356 38.487 0.031 0.000 1.370 40 N HN 0.323 nan 8.380 nan 0.000 0.481 41 I N 2.062 122.638 120.570 0.010 0.000 2.377 41 I HA 0.365 4.541 4.170 0.011 0.000 0.293 41 I C 0.100 176.211 176.117 -0.010 0.000 0.987 41 I CA -0.868 60.439 61.300 0.012 0.000 1.185 41 I CB 1.427 39.416 38.000 -0.018 0.000 1.341 41 I HN 0.070 nan 8.210 nan 0.000 0.455 42 V N 7.691 127.610 119.914 0.010 0.000 2.370 42 V HA 0.458 4.585 4.120 0.011 0.000 0.283 42 V C 0.059 176.151 176.094 -0.003 0.000 1.023 42 V CA -0.467 61.833 62.300 -0.000 0.000 0.857 42 V CB 1.788 33.620 31.823 0.014 0.000 0.985 42 V HN 0.437 nan 8.190 nan 0.000 0.443 43 I N 6.477 127.039 120.570 -0.014 0.000 2.382 43 I HA 0.466 4.643 4.170 0.011 0.000 0.286 43 I C -0.490 175.622 176.117 -0.007 0.000 1.002 43 I CA -0.160 61.134 61.300 -0.011 0.000 1.135 43 I CB 1.394 39.384 38.000 -0.018 0.000 1.288 43 I HN 0.343 nan 8.210 nan 0.000 0.448 44 L N 5.698 126.921 121.223 0.000 0.000 2.325 44 L HA 0.677 5.024 4.340 0.011 0.000 0.278 44 L C -0.205 176.671 176.870 0.010 0.000 1.023 44 L CA -0.496 54.346 54.840 0.003 0.000 0.811 44 L CB 1.865 43.927 42.059 0.006 0.000 1.249 44 L HN 0.491 nan 8.230 nan 0.000 0.431 45 T N 0.218 114.776 114.554 0.007 0.000 2.841 45 T HA 0.477 4.834 4.350 0.011 0.000 0.283 45 T C -0.863 173.841 174.700 0.006 0.000 1.000 45 T CA -0.747 61.361 62.100 0.013 0.000 0.977 45 T CB 1.847 70.719 68.868 0.006 0.000 0.979 45 T HN 0.682 nan 8.240 nan 0.000 0.446 46 D N 0.365 120.772 120.400 0.012 0.000 2.392 46 D HA 0.243 4.889 4.640 0.011 0.000 0.246 46 D C 0.826 177.105 176.300 -0.035 0.000 1.013 46 D CA -0.980 53.013 54.000 -0.012 0.000 0.993 46 D CB 0.564 41.359 40.800 -0.009 0.000 1.219 46 D HN 0.340 nan 8.370 nan 0.000 0.538 47 N N -0.503 118.166 118.700 -0.051 0.000 2.575 47 N HA -0.139 4.608 4.740 0.011 0.000 0.192 47 N C 0.602 176.065 175.510 -0.078 0.000 1.200 47 N CA 0.663 53.679 53.050 -0.057 0.000 0.897 47 N CB -0.452 38.003 38.487 -0.053 0.000 0.990 47 N HN 0.359 nan 8.380 nan 0.000 0.449 48 S N -2.467 113.166 115.700 -0.112 0.000 2.540 48 S HA 0.374 4.851 4.470 0.011 0.000 0.218 48 S C 1.260 175.693 174.600 -0.278 0.000 0.977 48 S CA 0.066 58.153 58.200 -0.188 0.000 0.918 48 S CB -0.329 62.740 63.200 -0.217 0.000 0.806 48 S HN 0.510 nan 8.310 nan 0.000 0.496 49 G N 0.762 109.461 108.800 -0.167 0.000 2.132 49 G HA2 -0.204 3.763 3.960 0.011 0.000 0.228 49 G HA3 -0.204 3.763 3.960 0.011 0.000 0.228 49 G C -0.208 174.672 174.900 -0.034 0.000 1.000 49 G CA -0.029 45.007 45.100 -0.107 0.000 0.693 49 G HN 0.727 nan 8.290 nan 0.000 0.515 50 H N -0.089 118.987 119.070 0.011 0.000 2.502 50 H HA 0.625 5.187 4.556 0.011 0.000 0.338 50 H C -0.144 175.186 175.328 0.004 0.000 1.155 50 H CA -0.210 55.846 56.048 0.014 0.000 1.237 50 H CB 1.531 31.310 29.762 0.028 0.000 1.534 50 H HN 0.151 nan 8.280 nan 0.000 0.523 51 T N 1.652 116.288 114.554 0.136 0.000 2.807 51 T HA 0.454 4.811 4.350 0.011 0.000 0.279 51 T C 0.100 174.815 174.700 0.025 0.000 0.993 51 T CA -0.867 61.268 62.100 0.058 0.000 0.970 51 T CB 1.383 70.272 68.868 0.037 0.000 0.950 51 T HN 0.743 nan 8.240 nan 0.000 0.441 52 G N 1.357 110.167 108.800 0.015 0.000 2.590 52 G HA2 0.643 4.609 3.960 0.011 0.000 0.310 52 G HA3 0.643 4.609 3.960 0.011 0.000 0.310 52 G C -0.674 174.224 174.900 -0.004 0.000 1.347 52 G CA -0.761 44.337 45.100 -0.003 0.000 0.963 52 G HN 0.853 nan 8.290 nan 0.000 0.494 53 V N 0.431 120.338 119.914 -0.012 0.000 2.769 53 V HA 1.030 5.157 4.120 0.011 0.000 0.312 53 V C 0.255 176.351 176.094 0.003 0.000 1.061 53 V CA -0.435 61.864 62.300 -0.002 0.000 0.931 53 V CB 1.632 33.456 31.823 0.001 0.000 1.010 53 V HN 1.121 nan 8.190 nan 0.000 0.433 54 G N 1.881 110.695 108.800 0.023 0.000 2.533 54 G HA2 0.678 4.644 3.960 0.011 0.000 0.304 54 G HA3 0.678 4.644 3.960 0.011 0.000 0.304 54 G C -1.552 173.401 174.900 0.088 0.000 1.263 54 G CA -0.638 44.490 45.100 0.047 0.000 0.964 54 G HN 1.027 nan 8.290 nan 0.000 0.479 55 E N -0.194 120.094 120.200 0.146 0.000 2.248 55 E HA 0.663 5.020 4.350 0.011 0.000 0.267 55 E C -0.548 176.231 176.600 0.299 0.000 0.877 55 E CA -0.812 55.719 56.400 0.217 0.000 0.759 55 E CB 1.996 31.861 29.700 0.275 0.000 1.182 55 E HN 0.730 nan 8.360 nan 0.000 0.418 56 A N 4.381 127.352 122.820 0.250 0.000 2.435 56 A HA 0.773 5.100 4.320 0.011 0.000 0.296 56 A C -2.725 174.979 177.584 0.199 0.000 1.147 56 A CA -1.707 50.482 52.037 0.255 0.000 0.775 56 A CB 1.337 20.440 19.000 0.172 0.000 1.340 56 A HN 0.477 nan 8.150 nan 0.000 0.427 57 P HA 0.321 nan 4.420 nan 0.000 0.271 57 P C 0.447 177.818 177.300 0.119 0.000 1.244 57 P CA 0.234 63.414 63.100 0.133 0.000 0.793 57 P CB 0.521 32.285 31.700 0.107 0.000 0.984 58 G N -1.164 107.709 108.800 0.121 0.000 2.537 58 G HA2 0.588 4.555 3.960 0.011 0.000 0.297 58 G HA3 0.588 4.555 3.960 0.011 0.000 0.297 58 G C -0.101 174.857 174.900 0.097 0.000 1.310 58 G CA -0.289 44.887 45.100 0.127 0.000 1.027 58 G HN 0.818 nan 8.290 nan 0.000 0.505 59 G N -2.754 106.119 108.800 0.122 0.000 2.612 59 G HA2 0.393 4.360 3.960 0.011 0.000 0.686 59 G HA3 0.393 4.360 3.960 0.011 0.000 0.686 59 G C 0.767 175.711 174.900 0.074 0.000 1.274 59 G CA 0.332 45.491 45.100 0.098 0.000 0.849 59 G HN 1.665 nan 8.290 nan 0.000 0.595 60 A N -0.587 122.273 122.820 0.067 0.000 1.897 60 A HA 0.191 4.518 4.320 0.011 0.000 0.215 60 A C 2.633 180.232 177.584 0.024 0.000 1.181 60 A CA 2.952 55.016 52.037 0.044 0.000 0.620 60 A CB -1.018 18.006 19.000 0.040 0.000 0.821 60 A HN 1.621 nan 8.150 nan 0.000 0.443 61 T N 0.666 115.238 114.554 0.030 0.000 2.665 61 T HA -0.189 4.168 4.350 0.011 0.000 0.268 61 T C 1.783 176.483 174.700 0.001 0.000 1.035 61 T CA 1.859 63.968 62.100 0.015 0.000 1.151 61 T CB -0.474 68.419 68.868 0.041 0.000 0.862 61 T HN 0.426 nan 8.240 nan 0.000 0.438 62 I N 0.595 121.170 120.570 0.009 0.000 2.252 62 I HA -0.118 4.058 4.170 0.011 0.000 0.245 62 I C 2.769 178.887 176.117 0.002 0.000 1.102 62 I CA 1.233 62.536 61.300 0.005 0.000 1.385 62 I CB -0.344 37.668 38.000 0.021 0.000 1.064 62 I HN 0.329 nan 8.210 nan 0.000 0.414 63 E N 1.279 121.481 120.200 0.004 0.000 2.051 63 E HA -0.249 4.108 4.350 0.011 0.000 0.192 63 E C 1.796 178.388 176.600 -0.013 0.000 0.991 63 E CA 1.515 57.909 56.400 -0.010 0.000 0.799 63 E CB 0.060 29.752 29.700 -0.012 0.000 0.748 63 E HN 0.462 nan 8.360 nan 0.000 0.449 64 N N 0.460 119.154 118.700 -0.011 0.000 2.331 64 N HA -0.094 4.653 4.740 0.011 0.000 0.180 64 N C 1.567 177.064 175.510 -0.022 0.000 1.019 64 N CA 1.050 54.090 53.050 -0.016 0.000 0.881 64 N CB -0.316 38.160 38.487 -0.019 0.000 0.972 64 N HN 0.225 nan 8.380 nan 0.000 0.435 65 A N 1.294 124.100 122.820 -0.024 0.000 1.873 65 A HA -0.021 4.306 4.320 0.011 0.000 0.215 65 A C 2.350 179.918 177.584 -0.027 0.000 1.186 65 A CA 0.866 52.884 52.037 -0.032 0.000 0.616 65 A CB -0.678 18.301 19.000 -0.036 0.000 0.823 65 A HN 0.168 nan 8.150 nan 0.000 0.442 66 L N -0.117 121.096 121.223 -0.018 0.000 2.027 66 L HA -0.155 4.191 4.340 0.011 0.000 0.206 66 L C 2.971 179.835 176.870 -0.009 0.000 1.074 66 L CA 1.817 56.650 54.840 -0.012 0.000 0.745 66 L CB -1.019 41.035 42.059 -0.008 0.000 0.898 66 L HN 0.576 nan 8.230 nan 0.000 0.433 67 T N -2.750 111.797 114.554 -0.012 0.000 2.759 67 T HA -0.242 4.115 4.350 0.011 0.000 0.269 67 T C 1.650 176.352 174.700 0.005 0.000 1.042 67 T CA 1.367 63.462 62.100 -0.008 0.000 1.140 67 T CB -0.363 68.497 68.868 -0.013 0.000 0.864 67 T HN 0.350 nan 8.240 nan 0.000 0.455 68 E N 1.349 121.549 120.200 -0.000 0.000 2.077 68 E HA -0.056 4.300 4.350 0.011 0.000 0.193 68 E C 2.632 179.256 176.600 0.039 0.000 0.989 68 E CA 1.007 57.413 56.400 0.009 0.000 0.800 68 E CB -0.331 29.355 29.700 -0.023 0.000 0.746 68 E HN 0.651 nan 8.360 nan 0.000 0.452 69 A N 1.152 123.982 122.820 0.016 0.000 1.972 69 A HA -0.181 4.146 4.320 0.011 0.000 0.219 69 A C 2.060 179.705 177.584 0.103 0.000 1.169 69 A CA 0.876 52.937 52.037 0.040 0.000 0.635 69 A CB -0.635 18.370 19.000 0.008 0.000 0.810 69 A HN 0.194 nan 8.150 nan 0.000 0.446 70 I N 0.143 120.752 120.570 0.065 0.000 2.132 70 I HA -0.315 3.862 4.170 0.011 0.000 0.238 70 I C -0.534 175.615 176.117 0.054 0.000 1.012 70 I CA 2.340 63.668 61.300 0.047 0.000 1.288 70 I CB -1.346 36.667 38.000 0.022 0.000 0.997 70 I HN 0.236 nan 8.210 nan 0.000 0.402 71 P HA -0.140 nan 4.420 nan 0.000 0.225 71 P C 0.864 178.093 177.300 -0.119 0.000 1.148 71 P CA 1.597 64.679 63.100 -0.029 0.000 0.779 71 P CB -0.192 31.477 31.700 -0.051 0.000 0.780 72 H N -2.461 116.606 119.070 -0.005 0.000 2.526 72 H HA 0.153 4.717 4.556 0.014 0.000 0.274 72 H C 1.325 176.652 175.328 -0.002 0.000 0.999 72 H CA 0.221 56.268 56.048 -0.002 0.000 1.157 72 H CB 0.047 29.811 29.762 0.002 0.000 1.407 72 H HN -0.037 nan 8.280 nan 0.000 0.568 73 V N -1.241 118.719 119.914 0.075 0.000 3.029 73 V HA 0.058 4.184 4.120 0.011 0.000 0.230 73 V C 0.658 176.758 176.094 0.010 0.000 1.254 73 V CA -0.043 62.283 62.300 0.043 0.000 1.276 73 V CB 0.405 32.252 31.823 0.040 0.000 1.080 73 V HN -0.047 nan 8.190 nan 0.000 0.495 74 V N 2.222 122.136 119.914 -0.000 0.000 2.673 74 V HA 0.433 4.559 4.120 0.011 0.000 0.303 74 V C 1.556 177.634 176.094 -0.026 0.000 1.046 74 V CA 1.507 63.798 62.300 -0.014 0.000 1.126 74 V CB -0.127 31.687 31.823 -0.016 0.000 0.934 74 V HN 0.815 nan 8.190 nan 0.000 0.487 75 G N 4.076 112.860 108.800 -0.027 0.000 2.176 75 G HA2 -0.244 3.723 3.960 0.011 0.000 0.253 75 G HA3 -0.244 3.723 3.960 0.011 0.000 0.253 75 G C 0.280 175.161 174.900 -0.032 0.000 0.979 75 G CA 0.191 45.272 45.100 -0.032 0.000 0.641 75 G HN 0.638 nan 8.290 nan 0.000 0.530 76 R N 1.330 121.814 120.500 -0.026 0.000 2.474 76 R HA 0.499 4.845 4.340 0.011 0.000 0.295 76 R C -2.303 173.977 176.300 -0.033 0.000 0.980 76 R CA -1.796 54.290 56.100 -0.023 0.000 0.934 76 R CB 1.540 31.835 30.300 -0.008 0.000 1.101 76 R HN 0.122 nan 8.270 nan 0.000 0.469 77 P HA 0.045 nan 4.420 nan 0.000 0.275 77 P C 0.395 177.660 177.300 -0.058 0.000 1.227 77 P CA 0.011 63.074 63.100 -0.063 0.000 0.781 77 P CB 0.755 32.418 31.700 -0.062 0.000 0.906 78 I N 1.825 122.343 120.570 -0.087 0.000 2.567 78 I HA -0.272 3.904 4.170 0.011 0.000 0.257 78 I C 2.355 178.443 176.117 -0.048 0.000 1.184 78 I CA 1.779 63.037 61.300 -0.069 0.000 1.451 78 I CB -0.474 37.465 38.000 -0.101 0.000 1.089 78 I HN 0.395 nan 8.210 nan 0.000 0.441 79 S N 1.227 116.890 115.700 -0.061 0.000 2.442 79 S HA -0.146 4.330 4.470 0.011 0.000 0.236 79 S C 1.606 176.204 174.600 -0.004 0.000 1.007 79 S CA 1.004 59.189 58.200 -0.024 0.000 0.965 79 S CB -0.833 62.351 63.200 -0.027 0.000 0.773 79 S HN 0.668 nan 8.310 nan 0.000 0.504 80 I N 0.018 120.584 120.570 -0.007 0.000 3.874 80 I HA 0.353 4.530 4.170 0.011 0.000 0.331 80 I C 1.564 177.690 176.117 0.015 0.000 1.489 80 I CA -0.566 60.737 61.300 0.006 0.000 1.187 80 I CB -0.272 37.731 38.000 0.005 0.000 1.150 80 I HN 0.214 nan 8.210 nan 0.000 0.412 81 L N -1.105 120.127 121.223 0.015 0.000 2.081 81 L HA -0.140 4.207 4.340 0.011 0.000 0.212 81 L C 2.000 178.891 176.870 0.037 0.000 1.080 81 L CA 1.635 56.489 54.840 0.025 0.000 0.754 81 L CB -1.168 40.905 42.059 0.023 0.000 0.893 81 L HN 0.267 nan 8.230 nan 0.000 0.433 82 N N 1.208 119.928 118.700 0.034 0.000 2.104 82 N HA -0.216 4.531 4.740 0.011 0.000 0.190 82 N C 1.806 177.342 175.510 0.042 0.000 1.024 82 N CA 1.965 55.038 53.050 0.038 0.000 0.853 82 N CB -0.298 38.204 38.487 0.026 0.000 1.008 82 N HN 0.490 nan 8.380 nan 0.000 0.424 83 K N 0.738 121.158 120.400 0.035 0.000 1.985 83 K HA -0.020 4.307 4.320 0.011 0.000 0.210 83 K C 2.079 178.710 176.600 0.052 0.000 1.047 83 K CA 1.023 57.333 56.287 0.038 0.000 0.932 83 K CB -0.223 32.295 32.500 0.029 0.000 0.716 83 K HN 0.042 nan 8.250 nan 0.000 0.439 84 I N 0.587 121.187 120.570 0.049 0.000 2.113 84 I HA -0.358 3.819 4.170 0.011 0.000 0.242 84 I C 2.226 178.384 176.117 0.068 0.000 1.064 84 I CA 1.341 62.675 61.300 0.057 0.000 1.320 84 I CB -0.356 37.671 38.000 0.045 0.000 1.028 84 I HN 0.048 nan 8.210 nan 0.000 0.406 85 V N 0.650 120.611 119.914 0.077 0.000 2.343 85 V HA -0.298 3.828 4.120 0.011 0.000 0.247 85 V C 2.212 178.414 176.094 0.181 0.000 1.051 85 V CA 2.189 64.555 62.300 0.110 0.000 1.036 85 V CB -0.814 31.079 31.823 0.118 0.000 0.654 85 V HN 0.520 nan 8.190 nan 0.000 0.451 86 N N -0.668 118.121 118.700 0.149 0.000 2.300 86 N HA -0.081 4.665 4.740 0.011 0.000 0.179 86 N C 0.635 176.234 175.510 0.148 0.000 1.016 86 N CA 0.390 53.537 53.050 0.161 0.000 0.876 86 N CB 0.080 38.604 38.487 0.061 0.000 0.979 86 N HN 0.448 nan 8.380 nan 0.000 0.432 105 W N 0.216 121.294 121.300 -0.370 0.000 2.681 105 W HA 0.056 4.736 4.660 0.033 0.000 0.311 105 W C 2.172 178.392 176.519 -0.499 0.000 1.100 105 W CA 2.231 59.328 57.345 -0.414 0.000 1.504 105 W CB 0.170 29.400 29.460 -0.382 0.000 1.201 105 W HN 0.233 nan 8.180 nan 0.000 0.488 106 T N 0.479 114.734 114.554 -0.499 0.000 3.057 106 T HA -0.009 4.348 4.350 0.011 0.000 0.254 106 T C 1.195 175.737 174.700 -0.264 0.000 1.094 106 T CA 0.538 62.440 62.100 -0.330 0.000 1.088 106 T CB -0.315 68.387 68.868 -0.276 0.000 0.934 106 T HN -0.112 nan 8.240 nan 0.000 0.497 107 F N 2.141 122.114 119.950 0.038 0.000 2.060 107 F HA 0.055 4.567 4.527 -0.025 0.000 0.295 107 F C 2.490 178.253 175.800 -0.062 0.000 1.120 107 F CA 0.520 58.516 58.000 -0.006 0.000 1.205 107 F CB -0.982 38.020 39.000 0.003 0.000 0.986 107 F HN 0.152 nan 8.300 nan 0.000 0.470 108 E N 0.890 121.119 120.200 0.048 0.000 2.077 108 E HA -0.183 4.174 4.350 0.011 0.000 0.193 108 E C 2.126 178.631 176.600 -0.158 0.000 0.989 108 E CA 1.319 57.653 56.400 -0.111 0.000 0.800 108 E CB -0.190 29.405 29.700 -0.175 0.000 0.746 108 E HN 0.446 nan 8.360 nan 0.000 0.452 109 L N 0.054 121.207 121.223 -0.118 0.000 2.049 109 L HA -0.043 4.304 4.340 0.011 0.000 0.203 109 L C 3.000 179.828 176.870 -0.069 0.000 1.074 109 L CA 0.672 55.451 54.840 -0.101 0.000 0.749 109 L CB -0.576 41.444 42.059 -0.065 0.000 0.907 109 L HN 0.071 nan 8.230 nan 0.000 0.439 110 R N 0.182 120.647 120.500 -0.059 0.000 2.154 110 R HA -0.199 4.148 4.340 0.011 0.000 0.248 110 R C 2.195 178.445 176.300 -0.084 0.000 1.155 110 R CA 1.666 57.730 56.100 -0.061 0.000 0.979 110 R CB -0.372 29.900 30.300 -0.047 0.000 0.869 110 R HN 0.251 nan 8.270 nan 0.000 0.452 111 V N 1.223 121.095 119.914 -0.071 0.000 2.548 111 V HA -0.202 3.925 4.120 0.011 0.000 0.249 111 V C 1.178 177.271 176.094 -0.002 0.000 1.055 111 V CA 1.995 64.256 62.300 -0.065 0.000 1.065 111 V CB -0.346 31.471 31.823 -0.010 0.000 0.681 111 V HN 0.476 nan 8.190 nan 0.000 0.462 112 N N 0.597 119.298 118.700 0.000 0.000 2.205 112 N HA -0.136 4.611 4.740 0.011 0.000 0.186 112 N C 1.867 177.423 175.510 0.077 0.000 1.015 112 N CA 1.427 54.524 53.050 0.078 0.000 0.862 112 N CB -0.346 38.167 38.487 0.044 0.000 0.986 112 N HN 0.574 nan 8.380 nan 0.000 0.429 113 A N 0.621 123.452 122.820 0.019 0.000 1.854 113 A HA -0.053 4.274 4.320 0.011 0.000 0.214 113 A C 2.368 179.954 177.584 0.004 0.000 1.192 113 A CA 1.016 53.059 52.037 0.011 0.000 0.611 113 A CB -0.842 18.147 19.000 -0.018 0.000 0.832 113 A HN 0.084 nan 8.150 nan 0.000 0.442 114 V N 0.261 120.150 119.914 -0.042 0.000 2.324 114 V HA -0.330 3.797 4.120 0.011 0.000 0.250 114 V C 3.025 179.139 176.094 0.034 0.000 1.060 114 V CA 2.179 64.451 62.300 -0.047 0.000 1.042 114 V CB -1.404 30.302 31.823 -0.195 0.000 0.650 114 V HN 0.616 nan 8.190 nan 0.000 0.450 115 A N -0.216 122.646 122.820 0.070 0.000 1.933 115 A HA -0.056 4.271 4.320 0.011 0.000 0.218 115 A C 2.416 180.048 177.584 0.079 0.000 1.175 115 A CA 1.989 54.087 52.037 0.101 0.000 0.628 115 A CB -0.684 18.404 19.000 0.147 0.000 0.814 115 A HN 0.593 nan 8.150 nan 0.000 0.444 116 A N -0.356 122.516 122.820 0.087 0.000 1.898 116 A HA -0.029 4.298 4.320 0.011 0.000 0.216 116 A C 2.189 179.803 177.584 0.050 0.000 1.181 116 A CA 1.392 53.478 52.037 0.081 0.000 0.620 116 A CB -0.582 18.474 19.000 0.092 0.000 0.819 116 A HN 0.497 nan 8.150 nan 0.000 0.442 117 L N -0.566 120.682 121.223 0.040 0.000 2.017 117 L HA -0.214 4.133 4.340 0.011 0.000 0.208 117 L C 2.634 179.524 176.870 0.033 0.000 1.073 117 L CA 2.335 57.194 54.840 0.030 0.000 0.745 117 L CB -0.417 41.657 42.059 0.025 0.000 0.894 117 L HN 0.656 nan 8.230 nan 0.000 0.432 118 E N -0.353 119.873 120.200 0.044 0.000 2.118 118 E HA -0.250 4.107 4.350 0.011 0.000 0.195 118 E C 2.048 178.664 176.600 0.027 0.000 0.992 118 E CA 1.160 57.588 56.400 0.046 0.000 0.804 118 E CB 0.026 29.768 29.700 0.070 0.000 0.741 118 E HN 0.586 nan 8.360 nan 0.000 0.458 119 A N 1.189 124.021 122.820 0.020 0.000 1.877 119 A HA -0.116 4.210 4.320 0.011 0.000 0.216 119 A C 2.396 179.971 177.584 -0.014 0.000 1.186 119 A CA 1.872 53.906 52.037 -0.005 0.000 0.620 119 A CB -0.784 18.213 19.000 -0.005 0.000 0.822 119 A HN 0.409 nan 8.150 nan 0.000 0.443 120 A N -0.483 122.338 122.820 0.001 0.000 1.930 120 A HA 0.017 4.343 4.320 0.011 0.000 0.217 120 A C 2.160 179.743 177.584 -0.001 0.000 1.175 120 A CA 1.424 53.460 52.037 -0.002 0.000 0.627 120 A CB -0.555 18.449 19.000 0.007 0.000 0.815 120 A HN 0.464 nan 8.150 nan 0.000 0.443 121 L N -0.750 120.477 121.223 0.007 0.000 2.093 121 L HA -0.105 4.242 4.340 0.011 0.000 0.208 121 L C 2.389 179.264 176.870 0.008 0.000 1.085 121 L CA 0.777 55.623 54.840 0.010 0.000 0.755 121 L CB -0.375 41.695 42.059 0.018 0.000 0.904 121 L HN 0.354 nan 8.230 nan 0.000 0.435 122 L N -0.710 120.513 121.223 0.001 0.000 2.217 122 L HA -0.164 4.183 4.340 0.011 0.000 0.211 122 L C 2.174 179.029 176.870 -0.024 0.000 1.107 122 L CA 0.576 55.413 54.840 -0.004 0.000 0.783 122 L CB -0.417 41.636 42.059 -0.011 0.000 0.919 122 L HN 0.281 nan 8.230 nan 0.000 0.442 123 D N 0.378 120.754 120.400 -0.041 0.000 2.084 123 D HA -0.079 4.568 4.640 0.011 0.000 0.196 123 D C 1.353 177.631 176.300 -0.036 0.000 0.985 123 D CA 0.797 54.758 54.000 -0.064 0.000 0.826 123 D CB 0.005 40.767 40.800 -0.064 0.000 0.978 123 D HN 0.020 nan 8.370 nan 0.000 0.456 127 Q N -0.440 119.353 119.800 -0.011 0.000 2.084 127 Q HA -0.003 4.344 4.340 0.011 0.000 0.202 127 Q C 2.080 178.096 176.000 0.027 0.000 0.978 127 Q CA 1.598 57.349 55.803 -0.086 0.000 0.844 127 Q CB -0.151 28.427 28.738 -0.266 0.000 0.898 127 Q HN 0.452 nan 8.270 nan 0.000 0.426 128 F N 0.585 120.531 119.950 -0.006 0.000 2.206 128 F HA -0.066 4.467 4.527 0.011 0.000 0.298 128 F C 1.491 177.309 175.800 0.031 0.000 1.090 128 F CA 1.038 59.072 58.000 0.056 0.000 1.323 128 F CB 0.128 39.166 39.000 0.064 0.000 1.028 128 F HN -0.058 nan 8.300 nan 0.000 0.492 129 L N -0.331 120.849 121.223 -0.072 0.000 2.558 129 L HA 0.260 4.606 4.340 0.011 0.000 0.225 129 L C 1.527 178.325 176.870 -0.121 0.000 1.128 129 L CA 0.553 55.296 54.840 -0.161 0.000 0.868 129 L CB -0.782 41.259 42.059 -0.029 0.000 1.006 129 L HN 0.312 nan 8.230 nan 0.000 0.454 130 G N 1.365 110.116 108.800 -0.082 0.000 2.246 130 G HA2 -0.215 3.751 3.960 0.011 0.000 0.273 130 G HA3 -0.215 3.751 3.960 0.011 0.000 0.273 130 G C 0.007 174.883 174.900 -0.038 0.000 1.055 130 G CA 0.349 45.412 45.100 -0.061 0.000 0.851 130 G HN 0.292 nan 8.290 nan 0.000 0.500 131 V N -3.797 116.104 119.914 -0.022 0.000 3.040 131 V HA 0.953 5.079 4.120 0.011 0.000 0.312 131 V C -2.275 173.832 176.094 0.021 0.000 1.115 131 V CA -2.653 59.645 62.300 -0.002 0.000 0.998 131 V CB 2.423 34.245 31.823 -0.001 0.000 1.042 131 V HN 0.101 nan 8.190 nan 0.000 0.433 132 P HA 0.171 nan 4.420 nan 0.000 0.272 132 P C 1.118 178.504 177.300 0.144 0.000 1.223 132 P CA 0.105 63.292 63.100 0.144 0.000 0.784 132 P CB 1.371 33.172 31.700 0.169 0.000 0.923 133 V N 2.566 122.561 119.914 0.134 0.000 2.370 133 V HA -0.326 3.801 4.120 0.011 0.000 0.252 133 V C 2.660 178.854 176.094 0.166 0.000 1.068 133 V CA 2.779 65.131 62.300 0.087 0.000 1.061 133 V CB -1.802 29.967 31.823 -0.090 0.000 0.656 133 V HN 0.691 nan 8.190 nan 0.000 0.455 134 A N -0.648 122.358 122.820 0.311 0.000 2.032 134 A HA -0.299 4.027 4.320 0.011 0.000 0.221 134 A C 2.162 179.764 177.584 0.030 0.000 1.165 134 A CA 2.149 54.242 52.037 0.093 0.000 0.645 134 A CB -0.470 18.497 19.000 -0.055 0.000 0.807 134 A HN 0.634 nan 8.150 nan 0.000 0.453 135 E N -0.868 119.354 120.200 0.037 0.000 2.481 135 E HA 0.129 4.485 4.350 0.011 0.000 0.195 135 E C 1.357 177.963 176.600 0.010 0.000 1.047 135 E CA 0.066 56.473 56.400 0.011 0.000 0.867 135 E CB -0.021 29.681 29.700 0.004 0.000 0.858 135 E HN 0.671 nan 8.360 nan 0.000 0.513 136 L N 0.358 121.594 121.223 0.022 0.000 2.567 136 L HA 0.167 4.513 4.340 0.011 0.000 0.225 136 L C 0.320 177.193 176.870 0.006 0.000 1.119 136 L CA 0.047 54.897 54.840 0.016 0.000 0.871 136 L CB 0.195 42.268 42.059 0.024 0.000 1.036 136 L HN 0.028 nan 8.230 nan 0.000 0.459 137 L N 0.079 121.301 121.223 -0.001 0.000 2.282 137 L HA 0.487 4.834 4.340 0.011 0.000 0.288 137 L C 1.226 178.069 176.870 -0.046 0.000 1.033 137 L CA -0.177 54.650 54.840 -0.022 0.000 0.807 137 L CB 1.174 43.219 42.059 -0.024 0.000 1.209 137 L HN 0.228 nan 8.230 nan 0.000 0.423 138 G N 4.572 113.339 108.800 -0.055 0.000 2.651 138 G HA2 -0.301 3.666 3.960 0.011 0.000 0.315 138 G HA3 -0.301 3.666 3.960 0.011 0.000 0.315 138 G C -1.348 173.517 174.900 -0.058 0.000 1.258 138 G CA 0.267 45.324 45.100 -0.073 0.000 1.002 138 G HN 0.630 nan 8.290 nan 0.000 0.551 139 P HA 0.329 nan 4.420 nan 0.000 0.249 139 P C 0.999 178.275 177.300 -0.040 0.000 1.241 139 P CA 1.855 64.925 63.100 -0.050 0.000 0.781 139 P CB -0.182 31.485 31.700 -0.056 0.000 1.088 140 G N 0.760 109.536 108.800 -0.040 0.000 2.710 140 G HA2 -0.195 3.771 3.960 0.011 0.000 0.668 140 G HA3 -0.195 3.771 3.960 0.011 0.000 0.668 140 G C -0.962 173.916 174.900 -0.036 0.000 1.320 140 G CA -0.731 44.351 45.100 -0.030 0.000 0.860 140 G HN 0.440 nan 8.290 nan 0.000 0.538 141 K N 0.486 120.868 120.400 -0.031 0.000 2.416 141 K HA 0.275 4.602 4.320 0.011 0.000 0.283 141 K C 1.223 177.801 176.600 -0.036 0.000 1.037 141 K CA 0.268 56.531 56.287 -0.040 0.000 0.995 141 K CB 0.367 32.841 32.500 -0.043 0.000 0.938 141 K HN 0.467 nan 8.250 nan 0.000 0.475 142 Q N 3.210 122.988 119.800 -0.037 0.000 2.442 142 Q HA 0.060 4.407 4.340 0.011 0.000 0.228 142 Q C 0.153 176.140 176.000 -0.022 0.000 0.902 142 Q CA 0.878 56.664 55.803 -0.028 0.000 0.933 142 Q CB 0.617 29.338 28.738 -0.027 0.000 1.071 142 Q HN 0.703 nan 8.270 nan 0.000 0.562 143 R N 0.225 120.709 120.500 -0.026 0.000 2.799 143 R HA 0.356 4.703 4.340 0.011 0.000 0.270 143 R C -1.075 175.202 176.300 -0.039 0.000 1.010 143 R CA -0.335 55.753 56.100 -0.021 0.000 0.916 143 R CB 0.679 30.976 30.300 -0.005 0.000 1.228 143 R HN -0.210 nan 8.270 nan 0.000 0.469 144 D N -0.940 119.439 120.400 -0.036 0.000 2.433 144 D HA 0.031 4.677 4.640 0.011 0.000 0.211 144 D C -0.580 175.694 176.300 -0.044 0.000 1.114 144 D CA -0.137 53.831 54.000 -0.054 0.000 0.837 144 D CB 0.410 41.181 40.800 -0.048 0.000 0.984 144 D HN 0.648 nan 8.370 nan 0.000 0.505 145 E N 0.179 120.367 120.200 -0.021 0.000 2.222 145 E HA 0.556 4.912 4.350 0.011 0.000 0.267 145 E C -1.128 175.483 176.600 0.018 0.000 0.884 145 E CA -1.217 55.181 56.400 -0.004 0.000 0.764 145 E CB 2.633 32.335 29.700 0.002 0.000 1.169 145 E HN -0.189 nan 8.360 nan 0.000 0.413 146 V N 2.611 122.549 119.914 0.041 0.000 2.384 146 V HA 0.236 4.363 4.120 0.011 0.000 0.287 146 V C -0.035 176.119 176.094 0.100 0.000 1.020 146 V CA -0.681 61.669 62.300 0.083 0.000 0.850 146 V CB 1.763 33.660 31.823 0.123 0.000 0.987 146 V HN 0.793 nan 8.190 nan 0.000 0.436 147 T N 5.371 119.974 114.554 0.082 0.000 2.870 147 T HA 0.434 4.790 4.350 0.011 0.000 0.300 147 T C -0.009 174.735 174.700 0.075 0.000 0.989 147 T CA -0.096 62.044 62.100 0.067 0.000 1.139 147 T CB 0.911 69.802 68.868 0.038 0.000 0.920 147 T HN 0.670 nan 8.240 nan 0.000 0.537 148 V N 1.921 121.893 119.914 0.097 0.000 2.960 148 V HA 0.862 4.989 4.120 0.011 0.000 0.315 148 V C -0.445 175.649 176.094 0.001 0.000 1.087 148 V CA -1.496 60.852 62.300 0.081 0.000 0.982 148 V CB 1.279 33.228 31.823 0.210 0.000 1.039 148 V HN 0.711 nan 8.190 nan 0.000 0.437 149 L N 0.875 121.969 121.223 -0.214 0.000 2.358 149 L HA 1.025 5.371 4.340 0.011 0.000 0.268 149 L C 0.504 176.738 176.870 -1.061 0.000 1.032 149 L CA -0.509 54.011 54.840 -0.533 0.000 0.805 149 L CB 0.675 42.465 42.059 -0.450 0.000 1.253 149 L HN 0.914 nan 8.230 nan 0.000 0.452 150 G N -0.166 107.646 108.800 -1.647 0.000 2.350 150 G HA2 0.310 4.276 3.960 0.011 0.000 0.306 150 G HA3 0.310 4.276 3.960 0.011 0.000 0.306 150 G C -1.175 173.459 174.900 -0.444 0.000 1.094 150 G CA -0.212 44.010 45.100 -1.464 0.000 0.953 150 G HN 0.541 nan 8.290 nan 0.000 0.420 151 Y N 4.176 124.303 120.300 -0.288 0.000 2.616 151 Y HA 0.267 4.824 4.550 0.011 0.000 0.350 151 Y C 0.676 176.725 175.900 0.249 0.000 1.119 151 Y CA -0.996 57.075 58.100 -0.048 0.000 1.467 151 Y CB -0.006 38.464 38.460 0.017 0.000 1.287 151 Y HN 0.289 nan 8.280 nan 0.000 0.504 152 L N 5.597 127.024 121.223 0.339 0.000 2.371 152 L HA 0.331 4.677 4.340 0.011 0.000 0.272 152 L C -0.524 176.458 176.870 0.186 0.000 1.124 152 L CA -0.040 55.004 54.840 0.341 0.000 0.816 152 L CB 0.596 42.698 42.059 0.071 0.000 1.129 152 L HN 0.387 nan 8.230 nan 0.000 0.448 153 F N 0.031 120.078 119.950 0.161 0.000 2.620 153 F HA 0.447 4.980 4.527 0.010 0.000 0.320 153 F C -0.367 175.349 175.800 -0.140 0.000 1.069 153 F CA -0.733 57.218 58.000 -0.082 0.000 0.953 153 F CB 1.518 40.344 39.000 -0.291 0.000 1.322 153 F HN 0.140 nan 8.300 nan 0.000 0.479 154 Y N 1.005 121.417 120.300 0.186 0.000 2.309 154 Y HA 0.507 5.064 4.550 0.010 0.000 0.327 154 Y C -0.104 175.817 175.900 0.035 0.000 1.172 154 Y CA -0.707 57.477 58.100 0.140 0.000 1.280 154 Y CB 0.853 39.395 38.460 0.137 0.000 1.234 154 Y HN 0.079 nan 8.280 nan 0.000 0.512 155 V N 2.739 122.762 119.914 0.181 0.000 2.444 155 V HA 0.567 4.694 4.120 0.011 0.000 0.294 155 V C 0.427 176.525 176.094 0.006 0.000 1.022 155 V CA -1.112 61.189 62.300 0.003 0.000 0.850 155 V CB 1.327 33.157 31.823 0.013 0.000 0.992 155 V HN 0.964 nan 8.190 nan 0.000 0.426 156 G N 1.585 110.339 108.800 -0.076 0.000 2.503 156 G HA2 0.306 4.273 3.960 0.011 0.000 0.257 156 G HA3 0.306 4.273 3.960 0.011 0.000 0.257 156 G C -0.346 174.517 174.900 -0.062 0.000 1.214 156 G CA -0.253 44.849 45.100 0.002 0.000 0.839 156 G HN 0.705 nan 8.290 nan 0.000 0.559 157 D N 1.019 121.429 120.400 0.017 0.000 2.346 157 D HA -0.010 4.636 4.640 0.011 0.000 0.267 157 D C 1.639 177.803 176.300 -0.226 0.000 1.320 157 D CA -0.400 53.540 54.000 -0.101 0.000 0.951 157 D CB 0.571 41.327 40.800 -0.074 0.000 1.079 157 D HN 0.464 nan 8.370 nan 0.000 0.509 158 D N 3.367 123.578 120.400 -0.315 0.000 2.182 158 D HA -0.235 4.411 4.640 0.011 0.000 0.201 158 D C 1.121 177.277 176.300 -0.239 0.000 0.986 158 D CA 0.943 54.703 54.000 -0.399 0.000 0.847 158 D CB 0.062 40.605 40.800 -0.428 0.000 0.942 158 D HN 0.365 nan 8.370 nan 0.000 0.467 159 K N 0.198 120.484 120.400 -0.189 0.000 2.152 159 K HA -0.013 4.314 4.320 0.011 0.000 0.206 159 K C 2.254 178.733 176.600 -0.201 0.000 1.048 159 K CA 0.656 56.848 56.287 -0.158 0.000 0.933 159 K CB -0.136 32.294 32.500 -0.117 0.000 0.721 159 K HN 0.182 nan 8.250 nan 0.000 0.447 160 I N 1.195 121.617 120.570 -0.247 0.000 3.083 160 I HA -0.149 4.028 4.170 0.011 0.000 0.273 160 I C 1.085 176.972 176.117 -0.384 0.000 1.297 160 I CA 0.520 61.645 61.300 -0.292 0.000 1.452 160 I CB -0.249 37.525 38.000 -0.378 0.000 1.078 160 I HN 0.253 nan 8.210 nan 0.000 0.484 161 T N -3.241 111.002 114.554 -0.518 0.000 2.940 161 T HA 0.255 4.612 4.350 0.011 0.000 0.288 161 T C 0.180 174.452 174.700 -0.713 0.000 1.045 161 T CA -0.723 60.719 62.100 -1.096 0.000 1.018 161 T CB 1.809 70.037 68.868 -1.067 0.000 1.151 161 T HN 0.129 nan 8.240 nan 0.000 0.529 162 D N 0.813 120.729 120.400 -0.806 0.000 2.525 162 D HA 0.213 4.859 4.640 0.011 0.000 0.229 162 D C 0.059 176.256 176.300 -0.172 0.000 1.202 162 D CA -0.402 53.427 54.000 -0.286 0.000 0.828 162 D CB -0.595 40.152 40.800 -0.089 0.000 1.008 162 D HN 0.460 nan 8.370 nan 0.000 0.493 163 L N 0.717 121.817 121.223 -0.205 0.000 2.343 163 L HA 0.392 4.738 4.340 0.011 0.000 0.275 163 L C -1.835 174.936 176.870 -0.164 0.000 1.056 163 L CA -2.113 52.637 54.840 -0.150 0.000 0.804 163 L CB 1.694 43.643 42.059 -0.182 0.000 1.203 163 L HN -0.175 nan 8.230 nan 0.000 0.440 164 P HA 0.072 nan 4.420 nan 0.000 0.220 164 P C -1.029 176.084 177.300 -0.311 0.000 1.806 164 P CA -0.241 62.744 63.100 -0.191 0.000 0.976 164 P CB -0.551 31.096 31.700 -0.089 0.000 1.952 165 Y N 0.284 120.472 120.300 -0.186 0.000 2.569 165 Y HA 0.010 4.566 4.550 0.011 0.000 0.332 165 Y C 1.689 177.487 175.900 -0.168 0.000 1.120 165 Y CA 0.135 58.125 58.100 -0.184 0.000 1.416 165 Y CB 0.327 38.697 38.460 -0.149 0.000 1.210 165 Y HN 0.253 nan 8.280 nan 0.000 0.528 166 Q N 3.777 123.533 119.800 -0.073 0.000 2.308 166 Q HA -0.117 4.229 4.340 0.011 0.000 0.313 166 Q C -0.372 175.601 176.000 -0.044 0.000 1.075 166 Q CA -0.190 55.533 55.803 -0.132 0.000 0.995 166 Q CB 0.559 29.182 28.738 -0.191 0.000 1.107 166 Q HN 0.581 nan 8.270 nan 0.000 0.380 167 Q N 3.720 123.486 119.800 -0.056 0.000 2.317 167 Q HA 0.369 4.715 4.340 0.011 0.000 0.229 167 Q C -2.154 173.826 176.000 -0.033 0.000 0.984 167 Q CA -1.836 53.944 55.803 -0.037 0.000 0.911 167 Q CB 0.138 28.854 28.738 -0.037 0.000 1.217 167 Q HN 0.560 nan 8.270 nan 0.000 0.501 168 P HA 0.026 nan 4.420 nan 0.000 0.266 168 P C -0.811 176.482 177.300 -0.011 0.000 1.195 168 P CA 0.038 63.121 63.100 -0.029 0.000 0.768 168 P CB 0.468 32.147 31.700 -0.034 0.000 0.838 169 V N 3.196 123.117 119.914 0.012 0.000 2.370 169 V HA 0.355 4.481 4.120 0.011 0.000 0.279 169 V C 0.689 176.805 176.094 0.037 0.000 1.029 169 V CA -0.263 62.051 62.300 0.023 0.000 0.870 169 V CB 1.135 32.975 31.823 0.028 0.000 0.984 169 V HN 0.686 nan 8.190 nan 0.000 0.451 170 T N 1.015 115.582 114.554 0.021 0.000 2.944 170 T HA 0.693 5.049 4.350 0.011 0.000 0.284 170 T C 1.089 175.805 174.700 0.026 0.000 1.010 170 T CA 0.185 62.298 62.100 0.021 0.000 1.025 170 T CB 1.660 70.532 68.868 0.007 0.000 1.079 170 T HN 1.553 nan 8.240 nan 0.000 0.516 171 G N 0.717 109.533 108.800 0.026 0.000 2.267 171 G HA2 -0.261 3.705 3.960 0.011 0.000 0.257 171 G HA3 -0.261 3.705 3.960 0.011 0.000 0.257 171 G C 0.256 175.184 174.900 0.047 0.000 0.998 171 G CA 0.649 45.766 45.100 0.028 0.000 0.620 171 G HN 0.910 nan 8.290 nan 0.000 0.529 172 K N 0.100 120.545 120.400 0.076 0.000 2.761 172 K HA 0.511 4.837 4.320 0.011 0.000 0.286 172 K C 0.862 177.579 176.600 0.194 0.000 1.019 172 K CA -0.591 55.776 56.287 0.134 0.000 1.070 172 K CB -0.034 32.559 32.500 0.154 0.000 1.387 172 K HN 0.289 nan 8.250 nan 0.000 0.509 173 H N 1.320 120.531 119.070 0.236 0.000 2.928 173 H HA -0.073 4.490 4.556 0.011 0.000 0.338 173 H C 0.687 176.118 175.328 0.172 0.000 1.047 173 H CA 0.773 56.940 56.048 0.198 0.000 1.435 173 H CB 0.913 30.803 29.762 0.213 0.000 1.428 173 H HN 0.676 nan 8.280 nan 0.000 0.590 174 E N 5.197 125.156 120.200 -0.401 0.000 2.169 174 E HA -0.253 4.104 4.350 0.011 0.000 0.202 174 E C 1.860 178.456 176.600 -0.007 0.000 1.016 174 E CA 1.445 57.730 56.400 -0.191 0.000 0.817 174 E CB -0.211 29.341 29.700 -0.245 0.000 0.736 174 E HN 0.821 nan 8.360 nan 0.000 0.462 175 W N 0.267 121.531 121.300 -0.060 0.000 2.325 175 W HA -0.277 4.390 4.660 0.010 0.000 0.299 175 W C 1.099 177.481 176.519 -0.228 0.000 1.215 175 W CA 1.352 58.621 57.345 -0.126 0.000 1.244 175 W CB -0.364 28.974 29.460 -0.203 0.000 1.140 175 W HN 0.204 nan 8.180 nan 0.000 0.523 176 Y N 0.441 120.711 120.300 -0.050 0.000 2.516 176 Y HA -0.160 4.396 4.550 0.011 0.000 0.291 176 Y C 2.280 178.073 175.900 -0.178 0.000 1.131 176 Y CA 1.400 59.394 58.100 -0.177 0.000 1.281 176 Y CB -0.685 37.768 38.460 -0.011 0.000 1.013 176 Y HN -0.061 nan 8.280 nan 0.000 0.554 177 D N 0.355 120.741 120.400 -0.024 0.000 2.107 177 D HA -0.123 4.524 4.640 0.011 0.000 0.204 177 D C 1.949 178.174 176.300 -0.126 0.000 0.978 177 D CA 1.106 55.076 54.000 -0.050 0.000 0.852 177 D CB -0.195 40.592 40.800 -0.022 0.000 1.008 177 D HN 0.153 nan 8.370 nan 0.000 0.458 178 I N 1.070 121.549 120.570 -0.152 0.000 2.361 178 I HA -0.187 3.990 4.170 0.011 0.000 0.251 178 I C 2.341 178.322 176.117 -0.226 0.000 1.133 178 I CA 0.991 62.211 61.300 -0.134 0.000 1.413 178 I CB -0.284 37.694 38.000 -0.036 0.000 1.073 178 I HN 0.133 nan 8.210 nan 0.000 0.424 179 R N 0.242 120.413 120.500 -0.548 0.000 2.241 179 R HA -0.074 4.272 4.340 0.011 0.000 0.224 179 R C 1.454 177.677 176.300 -0.129 0.000 1.101 179 R CA 1.093 56.831 56.100 -0.604 0.000 0.995 179 R CB -0.291 29.155 30.300 -1.425 0.000 0.870 179 R HN 0.160 nan 8.270 nan 0.000 0.463 180 R N 0.615 121.033 120.500 -0.137 0.000 2.397 180 R HA 0.260 4.607 4.340 0.011 0.000 0.241 180 R C -0.173 176.084 176.300 -0.071 0.000 0.914 180 R CA 0.080 56.141 56.100 -0.066 0.000 1.071 180 R CB 0.583 30.850 30.300 -0.056 0.000 1.116 180 R HN 0.199 nan 8.270 nan 0.000 0.524 181 K N 1.337 121.699 120.400 -0.064 0.000 2.123 181 K HA 0.240 4.567 4.320 0.011 0.000 0.248 181 K C 0.081 176.663 176.600 -0.030 0.000 0.969 181 K CA -0.682 55.574 56.287 -0.051 0.000 0.882 181 K CB 1.892 34.369 32.500 -0.039 0.000 1.080 181 K HN -0.215 nan 8.250 nan 0.000 0.441 182 K N 1.191 121.573 120.400 -0.030 0.000 2.530 182 K HA 0.011 4.338 4.320 0.011 0.000 0.280 182 K C -0.787 175.846 176.600 0.055 0.000 1.004 182 K CA 0.247 56.537 56.287 0.006 0.000 1.071 182 K CB 0.351 32.855 32.500 0.007 0.000 0.876 182 K HN 0.688 nan 8.250 nan 0.000 0.487 186 T N 0.461 115.065 114.554 0.082 0.000 2.684 186 T HA -0.214 4.142 4.350 0.011 0.000 0.267 186 T C 1.549 176.268 174.700 0.032 0.000 1.036 186 T CA 2.363 64.511 62.100 0.080 0.000 1.148 186 T CB -0.246 68.649 68.868 0.045 0.000 0.863 186 T HN 0.432 nan 8.240 nan 0.000 0.436 187 Q N 1.165 120.974 119.800 0.014 0.000 2.124 187 Q HA 0.054 4.401 4.340 0.011 0.000 0.202 187 Q C 2.226 178.222 176.000 -0.006 0.000 0.977 187 Q CA 1.808 57.603 55.803 -0.014 0.000 0.850 187 Q CB -0.711 28.023 28.738 -0.006 0.000 0.901 187 Q HN 0.511 nan 8.270 nan 0.000 0.429 188 A N -0.738 122.103 122.820 0.034 0.000 1.898 188 A HA -0.098 4.228 4.320 0.011 0.000 0.216 188 A C 2.257 179.876 177.584 0.058 0.000 1.181 188 A CA 1.554 53.623 52.037 0.055 0.000 0.620 188 A CB -0.728 18.326 19.000 0.090 0.000 0.819 188 A HN 0.262 nan 8.150 nan 0.000 0.442 189 V N -0.262 119.682 119.914 0.050 0.000 2.515 189 V HA -0.225 3.901 4.120 0.011 0.000 0.250 189 V C 2.350 178.419 176.094 -0.041 0.000 1.058 189 V CA 1.873 64.174 62.300 0.002 0.000 1.064 189 V CB -0.648 31.123 31.823 -0.088 0.000 0.675 189 V HN 0.523 nan 8.190 nan 0.000 0.461 190 I N 0.084 120.614 120.570 -0.067 0.000 2.286 190 I HA -0.224 3.953 4.170 0.011 0.000 0.248 190 I C 2.411 178.493 176.117 -0.059 0.000 1.115 190 I CA 1.606 62.834 61.300 -0.120 0.000 1.392 190 I CB -0.355 37.463 38.000 -0.304 0.000 1.065 190 I HN 0.354 nan 8.210 nan 0.000 0.418 191 E N 0.075 120.260 120.200 -0.024 0.000 2.150 191 E HA -0.163 4.194 4.350 0.011 0.000 0.193 191 E C 2.297 178.957 176.600 0.099 0.000 0.985 191 E CA 0.910 57.329 56.400 0.031 0.000 0.814 191 E CB -0.144 29.572 29.700 0.028 0.000 0.752 191 E HN 0.452 nan 8.360 nan 0.000 0.466 192 L N 0.658 121.954 121.223 0.122 0.000 2.046 192 L HA -0.208 4.139 4.340 0.011 0.000 0.208 192 L C 2.610 179.543 176.870 0.106 0.000 1.077 192 L CA 1.072 56.061 54.840 0.248 0.000 0.747 192 L CB -0.551 41.672 42.059 0.273 0.000 0.896 192 L HN 0.169 nan 8.230 nan 0.000 0.432 193 A N 0.089 122.855 122.820 -0.089 0.000 1.877 193 A HA -0.171 4.155 4.320 0.011 0.000 0.216 193 A C 2.535 179.996 177.584 -0.204 0.000 1.186 193 A CA 1.827 53.603 52.037 -0.434 0.000 0.620 193 A CB -0.758 17.754 19.000 -0.813 0.000 0.822 193 A HN 0.400 nan 8.150 nan 0.000 0.443 194 A N -0.268 122.589 122.820 0.061 0.000 1.902 194 A HA 0.187 4.514 4.320 0.011 0.000 0.217 194 A C 2.507 180.185 177.584 0.157 0.000 1.181 194 A CA 2.132 54.310 52.037 0.236 0.000 0.623 194 A CB -1.042 18.106 19.000 0.247 0.000 0.818 194 A HN 1.012 nan 8.150 nan 0.000 0.443 195 A N 0.510 123.421 122.820 0.151 0.000 1.835 195 A HA -0.122 4.204 4.320 0.011 0.000 0.215 195 A C 2.562 180.183 177.584 0.061 0.000 1.199 195 A CA 2.711 54.878 52.037 0.216 0.000 0.615 195 A CB -1.284 17.936 19.000 0.367 0.000 0.838 195 A HN 1.067 nan 8.150 nan 0.000 0.444 196 S N -0.150 115.425 115.700 -0.208 0.000 2.387 196 S HA -0.247 4.230 4.470 0.011 0.000 0.230 196 S C 1.990 176.548 174.600 -0.070 0.000 1.035 196 S CA 1.641 59.561 58.200 -0.466 0.000 1.014 196 S CB -0.405 62.395 63.200 -0.666 0.000 0.836 196 S HN 0.503 nan 8.310 nan 0.000 0.466 197 K N 1.576 122.044 120.400 0.113 0.000 2.009 197 K HA -0.210 4.117 4.320 0.011 0.000 0.210 197 K C 2.094 178.660 176.600 -0.056 0.000 1.049 197 K CA 2.042 58.398 56.287 0.115 0.000 0.929 197 K CB -0.830 31.795 32.500 0.208 0.000 0.714 197 K HN 0.593 nan 8.250 nan 0.000 0.440 198 D N 0.257 120.651 120.400 -0.010 0.000 2.178 198 D HA -0.193 4.454 4.640 0.011 0.000 0.201 198 D C 1.979 178.146 176.300 -0.222 0.000 0.980 198 D CA 0.968 54.954 54.000 -0.024 0.000 0.842 198 D CB 0.181 41.053 40.800 0.121 0.000 0.948 198 D HN 0.067 nan 8.370 nan 0.000 0.472 199 R N -0.713 119.502 120.500 -0.474 0.000 2.100 199 R HA -0.073 4.273 4.340 0.011 0.000 0.220 199 R C 1.327 177.054 176.300 -0.954 0.000 1.091 199 R CA 1.406 56.935 56.100 -0.951 0.000 0.986 199 R CB -0.550 28.885 30.300 -1.440 0.000 0.888 199 R HN 0.277 nan 8.270 nan 0.000 0.444 200 Y N -2.243 117.727 120.300 -0.550 0.000 2.430 200 Y HA 0.368 4.925 4.550 0.012 0.000 0.254 200 Y C 1.197 176.663 175.900 -0.724 0.000 1.088 200 Y CA -0.052 57.626 58.100 -0.702 0.000 1.267 200 Y CB 1.124 38.913 38.460 -1.119 0.000 1.204 200 Y HN 0.224 nan 8.280 nan 0.000 0.515 201 G N 0.605 109.141 108.800 -0.441 0.000 2.137 201 G HA2 -0.292 3.674 3.960 0.011 0.000 0.237 201 G HA3 -0.292 3.674 3.960 0.011 0.000 0.237 201 G C -0.220 174.514 174.900 -0.277 0.000 1.002 201 G CA -0.462 44.471 45.100 -0.279 0.000 0.702 201 G HN 0.119 nan 8.290 nan 0.000 0.515 202 F N -0.060 119.768 119.950 -0.204 0.000 2.629 202 F HA 0.349 4.882 4.527 0.011 0.000 0.377 202 F C 1.529 177.090 175.800 -0.399 0.000 1.101 202 F CA 0.590 58.349 58.000 -0.402 0.000 1.301 202 F CB 0.654 39.183 39.000 -0.786 0.000 1.062 202 F HN -0.025 nan 8.300 nan 0.000 0.583 203 K N 0.921 121.244 120.400 -0.128 0.000 2.373 203 K HA 0.168 4.495 4.320 0.011 0.000 0.202 203 K C -0.956 175.504 176.600 -0.233 0.000 1.025 203 K CA 0.180 56.393 56.287 -0.124 0.000 1.115 203 K CB 0.230 32.706 32.500 -0.039 0.000 0.858 203 K HN 0.444 nan 8.250 nan 0.000 0.525 204 D N -0.467 119.643 120.400 -0.483 0.000 2.964 204 D HA 0.270 4.917 4.640 0.011 0.000 0.234 204 D C -0.920 174.837 176.300 -0.903 0.000 1.223 204 D CA -0.372 53.333 54.000 -0.490 0.000 0.889 204 D CB 1.431 42.058 40.800 -0.289 0.000 1.609 204 D HN -0.183 nan 8.370 nan 0.000 0.523 205 F N 0.755 120.531 119.950 -0.291 0.000 2.588 205 F HA 0.466 5.000 4.527 0.011 0.000 0.314 205 F C 0.301 175.893 175.800 -0.347 0.000 1.069 205 F CA -0.934 56.852 58.000 -0.357 0.000 0.931 205 F CB 2.453 41.273 39.000 -0.300 0.000 1.260 205 F HN -0.002 nan 8.300 nan 0.000 0.465 206 K N 2.380 122.666 120.400 -0.189 0.000 2.482 206 K HA 0.668 4.994 4.320 0.011 0.000 0.251 206 K C -2.238 174.218 176.600 -0.239 0.000 0.936 206 K CA -0.806 55.288 56.287 -0.323 0.000 0.791 206 K CB 2.076 34.218 32.500 -0.596 0.000 1.213 206 K HN 0.615 nan 8.250 nan 0.000 0.428 207 L N 3.630 124.731 121.223 -0.202 0.000 2.282 207 L HA 0.439 4.786 4.340 0.011 0.000 0.288 207 L C -0.723 176.029 176.870 -0.197 0.000 1.033 207 L CA -0.239 54.492 54.840 -0.182 0.000 0.807 207 L CB 1.085 43.059 42.059 -0.142 0.000 1.209 207 L HN 0.648 nan 8.230 nan 0.000 0.423 208 K N 4.013 124.223 120.400 -0.316 0.000 2.315 208 K HA 0.509 4.835 4.320 0.011 0.000 0.291 208 K C 0.265 176.789 176.600 -0.128 0.000 1.074 208 K CA 0.312 56.392 56.287 -0.345 0.000 0.936 208 K CB 0.206 32.112 32.500 -0.989 0.000 1.049 208 K HN 0.793 nan 8.250 nan 0.000 0.471 209 G N 1.934 110.703 108.800 -0.051 0.000 2.531 209 G HA2 0.423 4.390 3.960 0.011 0.000 0.253 209 G HA3 0.423 4.390 3.960 0.011 0.000 0.253 209 G C 0.521 175.439 174.900 0.031 0.000 1.439 209 G CA -0.430 44.712 45.100 0.070 0.000 1.056 209 G HN 1.118 nan 8.290 nan 0.000 0.555 210 G N -2.857 105.970 108.800 0.045 0.000 2.148 210 G HA2 -0.222 3.745 3.960 0.011 0.000 0.254 210 G HA3 -0.222 3.745 3.960 0.011 0.000 0.254 210 G C 0.854 175.777 174.900 0.038 0.000 0.981 210 G CA 0.858 45.982 45.100 0.040 0.000 0.670 210 G HN 0.990 nan 8.290 nan 0.000 0.528 211 V N -1.036 118.862 119.914 -0.027 0.000 2.490 211 V HA 0.469 4.596 4.120 0.011 0.000 0.238 211 V C 1.261 177.048 176.094 -0.513 0.000 1.056 211 V CA 1.483 63.573 62.300 -0.349 0.000 1.075 211 V CB -0.279 31.194 31.823 -0.582 0.000 0.746 211 V HN 0.229 nan 8.190 nan 0.000 0.479 212 F N -0.248 119.674 119.950 -0.046 0.000 2.572 212 F HA 0.552 5.086 4.527 0.012 0.000 0.342 212 F C 0.455 176.294 175.800 0.065 0.000 1.064 212 F CA -1.596 56.378 58.000 -0.042 0.000 1.008 212 F CB 0.101 39.011 39.000 -0.151 0.000 1.303 212 F HN -0.093 nan 8.300 nan 0.000 0.492 213 E N 0.132 120.490 120.200 0.264 0.000 2.829 213 E HA 0.057 4.414 4.350 0.011 0.000 0.264 213 E C 1.212 177.903 176.600 0.153 0.000 0.922 213 E CA 0.784 57.273 56.400 0.149 0.000 0.960 213 E CB 0.033 29.780 29.700 0.078 0.000 0.918 213 E HN 0.782 nan 8.360 nan 0.000 0.497 214 G N 2.440 111.266 108.800 0.043 0.000 2.450 214 G HA2 -0.343 3.623 3.960 0.011 0.000 0.220 214 G HA3 -0.343 3.623 3.960 0.011 0.000 0.220 214 G C 1.446 176.313 174.900 -0.055 0.000 1.130 214 G CA 0.986 46.056 45.100 -0.050 0.000 0.760 214 G HN 0.569 nan 8.290 nan 0.000 0.557 215 S N -0.098 115.550 115.700 -0.088 0.000 2.428 215 S HA 0.057 4.533 4.470 0.011 0.000 0.230 215 S C 1.987 176.594 174.600 0.011 0.000 1.014 215 S CA 1.330 59.495 58.200 -0.059 0.000 0.957 215 S CB -0.026 63.130 63.200 -0.074 0.000 0.784 215 S HN 0.441 nan 8.310 nan 0.000 0.499 216 K N 1.443 121.864 120.400 0.034 0.000 2.076 216 K HA -0.041 4.286 4.320 0.011 0.000 0.204 216 K C 1.987 178.661 176.600 0.123 0.000 1.051 216 K CA 1.250 57.551 56.287 0.023 0.000 0.949 216 K CB -0.136 32.316 32.500 -0.080 0.000 0.726 216 K HN 0.531 nan 8.250 nan 0.000 0.443 217 E N 0.794 121.138 120.200 0.239 0.000 2.110 217 E HA -0.180 4.177 4.350 0.011 0.000 0.193 217 E C 2.015 178.771 176.600 0.260 0.000 0.988 217 E CA 0.777 57.395 56.400 0.362 0.000 0.804 217 E CB -0.033 29.949 29.700 0.470 0.000 0.745 217 E HN 0.274 nan 8.360 nan 0.000 0.458 218 I N 2.095 122.790 120.570 0.208 0.000 2.226 218 I HA -0.215 3.962 4.170 0.011 0.000 0.245 218 I C 1.716 177.895 176.117 0.103 0.000 1.100 218 I CA 1.423 62.814 61.300 0.152 0.000 1.374 218 I CB -0.997 37.057 38.000 0.090 0.000 1.057 218 I HN 0.010 nan 8.210 nan 0.000 0.413 219 D N 0.442 120.891 120.400 0.081 0.000 2.144 219 D HA -0.127 4.520 4.640 0.011 0.000 0.199 219 D C 2.189 178.531 176.300 0.070 0.000 0.984 219 D CA 1.396 55.431 54.000 0.058 0.000 0.834 219 D CB -0.206 40.613 40.800 0.033 0.000 0.955 219 D HN 0.259 nan 8.370 nan 0.000 0.465 220 T N 0.417 115.032 114.554 0.101 0.000 2.652 220 T HA -0.153 4.204 4.350 0.011 0.000 0.267 220 T C 2.265 177.004 174.700 0.065 0.000 1.039 220 T CA 2.016 64.174 62.100 0.096 0.000 1.153 220 T CB -0.540 68.424 68.868 0.160 0.000 0.863 220 T HN 0.168 nan 8.240 nan 0.000 0.428 221 V N 0.341 120.300 119.914 0.074 0.000 2.427 221 V HA -0.066 4.061 4.120 0.011 0.000 0.248 221 V C 2.322 178.452 176.094 0.060 0.000 1.051 221 V CA 1.235 63.568 62.300 0.054 0.000 1.048 221 V CB -1.168 30.689 31.823 0.055 0.000 0.666 221 V HN 0.445 nan 8.190 nan 0.000 0.456 222 I N 0.196 120.804 120.570 0.063 0.000 2.163 222 I HA -0.172 4.005 4.170 0.011 0.000 0.243 222 I C 2.967 179.120 176.117 0.060 0.000 1.085 222 I CA 1.886 63.218 61.300 0.054 0.000 1.347 222 I CB -0.383 37.645 38.000 0.045 0.000 1.044 222 I HN 0.321 nan 8.210 nan 0.000 0.408 223 E N 0.536 120.777 120.200 0.069 0.000 2.107 223 E HA -0.114 4.242 4.350 0.011 0.000 0.191 223 E C 2.347 179.032 176.600 0.142 0.000 0.982 223 E CA 0.855 57.316 56.400 0.101 0.000 0.809 223 E CB -0.270 29.487 29.700 0.094 0.000 0.756 223 E HN 0.478 nan 8.360 nan 0.000 0.459 224 L N 1.003 122.286 121.223 0.099 0.000 2.013 224 L HA -0.219 4.128 4.340 0.011 0.000 0.212 224 L C 2.644 179.636 176.870 0.204 0.000 1.073 224 L CA 1.306 56.226 54.840 0.134 0.000 0.753 224 L CB -0.414 41.672 42.059 0.046 0.000 0.890 224 L HN 0.035 nan 8.230 nan 0.000 0.432 225 K N 0.420 120.900 120.400 0.134 0.000 2.097 225 K HA -0.193 4.134 4.320 0.011 0.000 0.206 225 K C 2.100 178.748 176.600 0.079 0.000 1.049 225 K CA 1.451 57.811 56.287 0.121 0.000 0.933 225 K CB -0.035 32.511 32.500 0.077 0.000 0.717 225 K HN 0.304 nan 8.250 nan 0.000 0.442 226 K N -0.528 119.895 120.400 0.039 0.000 2.057 226 K HA -0.144 4.183 4.320 0.011 0.000 0.207 226 K C 2.064 178.557 176.600 -0.179 0.000 1.049 226 K CA 1.199 57.450 56.287 -0.058 0.000 0.931 226 K CB -0.167 32.287 32.500 -0.078 0.000 0.714 226 K HN 0.349 nan 8.250 nan 0.000 0.440 227 H N -1.393 117.537 119.070 -0.233 0.000 2.428 227 H HA -0.018 4.545 4.556 0.011 0.000 0.296 227 H C 0.076 174.909 175.328 -0.826 0.000 1.062 227 H CA 0.890 56.592 56.048 -0.577 0.000 1.350 227 H CB 0.270 29.551 29.762 -0.803 0.000 1.403 227 H HN 0.050 nan 8.280 nan 0.000 0.533 228 F N 1.163 121.185 119.950 0.120 0.000 2.550 228 F HA 0.252 4.786 4.527 0.011 0.000 0.348 228 F C -1.752 174.102 175.800 0.090 0.000 1.219 228 F CA -2.049 56.022 58.000 0.119 0.000 1.203 228 F CB 1.442 40.550 39.000 0.179 0.000 1.436 228 F HN -0.057 nan 8.300 nan 0.000 0.541 229 P HA -0.113 nan 4.420 nan 0.000 0.221 229 P C 0.455 177.820 177.300 0.108 0.000 1.150 229 P CA 1.333 64.490 63.100 0.095 0.000 0.800 229 P CB 0.428 32.151 31.700 0.038 0.000 0.787 230 D N -0.415 120.067 120.400 0.136 0.000 2.339 230 D HA 0.169 4.816 4.640 0.011 0.000 0.217 230 D C 0.789 177.159 176.300 0.117 0.000 1.050 230 D CA 0.116 54.182 54.000 0.109 0.000 0.856 230 D CB 0.454 41.312 40.800 0.096 0.000 0.922 230 D HN 0.138 nan 8.370 nan 0.000 0.518 231 A N 0.969 123.891 122.820 0.170 0.000 2.310 231 A HA 0.476 4.802 4.320 0.011 0.000 0.299 231 A C 0.210 177.846 177.584 0.087 0.000 1.147 231 A CA -0.516 51.607 52.037 0.144 0.000 0.818 231 A CB 0.710 19.878 19.000 0.281 0.000 1.096 231 A HN -0.051 nan 8.150 nan 0.000 0.495 232 R N 0.919 121.431 120.500 0.019 0.000 2.267 232 R HA 0.468 4.814 4.340 0.011 0.000 0.319 232 R C -1.129 175.138 176.300 -0.055 0.000 1.067 232 R CA 0.209 56.297 56.100 -0.020 0.000 0.936 232 R CB 0.461 30.739 30.300 -0.036 0.000 1.006 232 R HN 0.608 nan 8.270 nan 0.000 0.452 233 I N 1.549 122.080 120.570 -0.065 0.000 2.603 233 I HA 0.424 4.601 4.170 0.011 0.000 0.300 233 I C 0.033 176.014 176.117 -0.227 0.000 1.017 233 I CA -0.134 61.114 61.300 -0.086 0.000 1.098 233 I CB 2.395 40.400 38.000 0.008 0.000 1.279 233 I HN 0.702 nan 8.210 nan 0.000 0.437 234 T N 2.963 117.344 114.554 -0.288 0.000 2.853 234 T HA 0.760 5.116 4.350 0.011 0.000 0.311 234 T C -1.528 173.015 174.700 -0.261 0.000 1.307 234 T CA -0.757 61.091 62.100 -0.421 0.000 1.019 234 T CB 1.558 69.888 68.868 -0.896 0.000 1.264 234 T HN 0.405 nan 8.240 nan 0.000 0.497 235 L N 1.607 122.711 121.223 -0.197 0.000 2.409 235 L HA 0.733 5.080 4.340 0.011 0.000 0.272 235 L C -1.573 175.205 176.870 -0.154 0.000 0.980 235 L CA -0.284 54.480 54.840 -0.127 0.000 0.826 235 L CB 2.002 44.049 42.059 -0.020 0.000 1.268 235 L HN 0.922 nan 8.230 nan 0.000 0.407 236 D N 6.379 126.683 120.400 -0.160 0.000 2.458 236 D HA 0.431 5.078 4.640 0.011 0.000 0.258 236 D C -2.133 174.042 176.300 -0.209 0.000 1.134 236 D CA -2.004 51.904 54.000 -0.153 0.000 0.915 236 D CB 1.489 42.250 40.800 -0.066 0.000 1.028 236 D HN 0.334 nan 8.370 nan 0.000 0.508 237 P HA 0.056 nan 4.420 nan 0.000 0.256 237 P C -0.432 176.663 177.300 -0.343 0.000 1.335 237 P CA -0.110 62.688 63.100 -0.503 0.000 0.808 237 P CB -0.091 30.834 31.700 -1.291 0.000 1.305 238 N N 0.279 118.860 118.700 -0.198 0.000 2.701 238 N HA -0.220 4.526 4.740 0.011 0.000 0.250 238 N C 1.101 176.554 175.510 -0.094 0.000 1.046 238 N CA 1.398 54.398 53.050 -0.083 0.000 0.733 238 N CB -1.872 36.626 38.487 0.017 0.000 0.973 238 N HN 0.453 nan 8.380 nan 0.000 0.541 239 G N -0.991 107.686 108.800 -0.205 0.000 2.168 239 G HA2 -0.434 3.533 3.960 0.011 0.000 0.263 239 G HA3 -0.434 3.533 3.960 0.011 0.000 0.263 239 G C 1.173 176.017 174.900 -0.093 0.000 0.977 239 G CA 0.921 45.930 45.100 -0.151 0.000 0.659 239 G HN 1.085 nan 8.290 nan 0.000 0.533 240 C N -1.419 117.811 119.300 -0.118 0.000 2.539 240 C HA 0.487 4.953 4.460 0.011 0.000 0.271 240 C C 1.160 176.249 174.990 0.165 0.000 1.412 240 C CA -1.197 57.825 59.018 0.008 0.000 1.729 240 C CB -1.197 26.563 27.740 0.032 0.000 1.739 240 C HN 0.366 nan 8.230 nan 0.000 0.570 241 W N 2.947 124.231 121.300 -0.026 0.000 2.316 241 W HA 0.521 5.188 4.660 0.012 0.000 0.321 241 W C 0.936 177.436 176.519 -0.032 0.000 1.203 241 W CA -0.907 56.422 57.345 -0.028 0.000 1.214 241 W CB 0.408 29.846 29.460 -0.037 0.000 1.169 241 W HN 0.405 nan 8.180 nan 0.000 0.561 242 S N 1.924 117.740 115.700 0.192 0.000 2.587 242 S HA 0.013 4.489 4.470 0.011 0.000 0.260 242 S C 0.953 175.626 174.600 0.122 0.000 1.353 242 S CA -0.431 57.835 58.200 0.110 0.000 0.995 242 S CB 0.702 63.939 63.200 0.062 0.000 0.912 242 S HN 0.452 nan 8.310 nan 0.000 0.568 243 L N 0.896 122.172 121.223 0.088 0.000 1.994 243 L HA -0.027 4.320 4.340 0.011 0.000 0.208 243 L C 1.851 178.798 176.870 0.128 0.000 1.071 243 L CA 2.165 57.071 54.840 0.109 0.000 0.745 243 L CB -1.342 40.753 42.059 0.059 0.000 0.892 243 L HN 0.774 nan 8.230 nan 0.000 0.431 244 D N -0.394 120.049 120.400 0.072 0.000 2.104 244 D HA -0.240 4.407 4.640 0.011 0.000 0.194 244 D C 2.054 178.377 176.300 0.039 0.000 0.994 244 D CA 1.534 55.564 54.000 0.050 0.000 0.830 244 D CB -0.152 40.660 40.800 0.021 0.000 0.959 244 D HN 0.565 nan 8.370 nan 0.000 0.452 245 E N 0.493 120.702 120.200 0.015 0.000 2.049 245 E HA -0.246 4.111 4.350 0.011 0.000 0.198 245 E C 2.002 178.563 176.600 -0.066 0.000 1.007 245 E CA 1.398 57.758 56.400 -0.066 0.000 0.809 245 E CB -0.071 29.566 29.700 -0.105 0.000 0.749 245 E HN 0.191 nan 8.360 nan 0.000 0.450 246 A N 0.719 123.598 122.820 0.099 0.000 1.908 246 A HA -0.191 4.136 4.320 0.011 0.000 0.218 246 A C 2.157 179.986 177.584 0.407 0.000 1.181 246 A CA 1.639 53.854 52.037 0.296 0.000 0.627 246 A CB -0.659 18.540 19.000 0.333 0.000 0.818 246 A HN 0.355 nan 8.150 nan 0.000 0.445 247 I N -0.869 119.890 120.570 0.315 0.000 2.252 247 I HA -0.248 3.929 4.170 0.011 0.000 0.245 247 I C 2.725 178.888 176.117 0.077 0.000 1.102 247 I CA 1.104 62.513 61.300 0.182 0.000 1.385 247 I CB -0.334 37.723 38.000 0.095 0.000 1.064 247 I HN 0.281 nan 8.210 nan 0.000 0.414 248 Q N 0.609 120.428 119.800 0.032 0.000 2.084 248 Q HA -0.122 4.225 4.340 0.011 0.000 0.202 248 Q C 2.413 178.392 176.000 -0.036 0.000 0.978 248 Q CA 1.589 57.381 55.803 -0.018 0.000 0.844 248 Q CB -0.333 28.376 28.738 -0.047 0.000 0.898 248 Q HN 0.541 nan 8.270 nan 0.000 0.426 249 L N -0.908 120.269 121.223 -0.076 0.000 2.141 249 L HA -0.143 4.203 4.340 0.011 0.000 0.209 249 L C 1.844 178.723 176.870 0.015 0.000 1.094 249 L CA 0.589 55.355 54.840 -0.123 0.000 0.763 249 L CB -0.075 41.736 42.059 -0.414 0.000 0.908 249 L HN 0.156 nan 8.230 nan 0.000 0.437 250 C N -1.035 118.331 119.300 0.110 0.000 2.688 250 C HA 0.113 4.580 4.460 0.011 0.000 0.297 250 C C 2.264 177.293 174.990 0.065 0.000 1.308 250 C CA -0.733 58.379 59.018 0.157 0.000 1.726 250 C CB -0.509 27.430 27.740 0.333 0.000 1.982 250 C HN 0.274 nan 8.230 nan 0.000 0.604 251 K N 1.974 122.391 120.400 0.029 0.000 1.965 251 K HA -0.089 4.237 4.320 0.011 0.000 0.218 251 K C 1.892 178.493 176.600 0.001 0.000 1.048 251 K CA 1.865 58.153 56.287 0.000 0.000 0.960 251 K CB -0.946 31.550 32.500 -0.007 0.000 0.732 251 K HN 0.460 nan 8.250 nan 0.000 0.444 252 G N 0.735 109.540 108.800 0.008 0.000 3.327 252 G HA2 0.122 4.089 3.960 0.011 0.000 0.240 252 G HA3 0.122 4.089 3.960 0.011 0.000 0.240 252 G C 0.798 175.710 174.900 0.019 0.000 1.222 252 G CA -0.193 44.912 45.100 0.008 0.000 0.871 252 G HN 0.158 nan 8.290 nan 0.000 0.525 253 L N 0.172 121.413 121.223 0.031 0.000 2.791 253 L HA 0.169 4.515 4.340 0.011 0.000 0.239 253 L C 1.290 178.187 176.870 0.044 0.000 1.203 253 L CA -0.320 54.548 54.840 0.046 0.000 1.002 253 L CB -0.108 41.996 42.059 0.075 0.000 1.295 253 L HN 0.160 nan 8.230 nan 0.000 0.504 254 N N 0.241 118.958 118.700 0.029 0.000 2.142 254 N HA -0.158 4.589 4.740 0.011 0.000 0.186 254 N C 0.927 176.454 175.510 0.029 0.000 1.023 254 N CA 1.147 54.213 53.050 0.027 0.000 0.852 254 N CB 0.133 38.628 38.487 0.013 0.000 0.998 254 N HN 0.316 nan 8.380 nan 0.000 0.424 255 D N 0.391 120.806 120.400 0.025 0.000 2.349 255 D HA 0.065 4.712 4.640 0.011 0.000 0.224 255 D C 1.479 177.796 176.300 0.029 0.000 1.029 255 D CA 0.093 54.108 54.000 0.025 0.000 0.879 255 D CB 0.660 41.471 40.800 0.019 0.000 0.906 255 D HN 0.049 nan 8.370 nan 0.000 0.528 256 V N -0.289 119.644 119.914 0.033 0.000 2.870 256 V HA 0.134 4.261 4.120 0.011 0.000 0.232 256 V C 1.002 177.112 176.094 0.028 0.000 1.161 256 V CA 0.001 62.322 62.300 0.036 0.000 1.204 256 V CB 0.376 32.224 31.823 0.041 0.000 1.003 256 V HN -0.016 nan 8.190 nan 0.000 0.499 257 L N 1.434 122.676 121.223 0.032 0.000 2.361 257 L HA 0.155 4.502 4.340 0.011 0.000 0.278 257 L C 1.572 178.447 176.870 0.007 0.000 1.113 257 L CA 0.136 54.981 54.840 0.008 0.000 0.849 257 L CB 1.130 43.218 42.059 0.050 0.000 1.155 257 L HN 0.256 nan 8.230 nan 0.000 0.452 258 T N 2.531 117.056 114.554 -0.048 0.000 2.777 258 T HA -0.083 4.274 4.350 0.011 0.000 0.266 258 T C -0.202 174.559 174.700 0.102 0.000 1.040 258 T CA 1.480 63.579 62.100 -0.002 0.000 1.141 258 T CB -0.105 68.732 68.868 -0.051 0.000 0.868 258 T HN 0.623 nan 8.240 nan 0.000 0.444 259 Y N -1.940 118.372 120.300 0.021 0.000 2.656 259 Y HA 0.681 5.238 4.550 0.011 0.000 0.334 259 Y C -1.541 174.387 175.900 0.046 0.000 1.179 259 Y CA -2.160 55.962 58.100 0.036 0.000 1.050 259 Y CB 0.913 39.379 38.460 0.010 0.000 1.308 259 Y HN -0.121 nan 8.280 nan 0.000 0.456 260 A N 1.901 124.931 122.820 0.350 0.000 2.287 260 A HA 0.598 4.924 4.320 0.011 0.000 0.317 260 A C -1.016 176.700 177.584 0.220 0.000 1.220 260 A CA -0.610 51.564 52.037 0.227 0.000 0.835 260 A CB 0.484 19.664 19.000 0.299 0.000 1.180 260 A HN 0.775 nan 8.150 nan 0.000 0.500 261 E N 2.480 122.756 120.200 0.127 0.000 2.134 261 E HA 0.421 4.777 4.350 0.011 0.000 0.278 261 E C -1.034 175.526 176.600 -0.067 0.000 0.959 261 E CA -0.707 55.742 56.400 0.081 0.000 0.783 261 E CB 0.576 30.373 29.700 0.162 0.000 1.095 261 E HN 0.490 nan 8.360 nan 0.000 0.399 262 D N 4.154 124.506 120.400 -0.079 0.000 2.740 262 D HA -0.139 4.507 4.640 0.011 0.000 0.231 262 D C -1.495 174.637 176.300 -0.280 0.000 1.194 262 D CA 0.671 54.588 54.000 -0.138 0.000 0.673 262 D CB -0.398 40.354 40.800 -0.081 0.000 0.995 262 D HN 0.523 nan 8.370 nan 0.000 0.411 263 P HA -0.127 nan 4.420 nan 0.000 0.216 263 P C 0.760 177.831 177.300 -0.382 0.000 1.153 263 P CA 1.081 63.843 63.100 -0.563 0.000 0.848 263 P CB 0.112 31.417 31.700 -0.658 0.000 0.787 264 C N -1.049 118.078 119.300 -0.288 0.000 2.446 264 C HA 0.718 5.185 4.460 0.011 0.000 0.329 264 C C 0.050 174.997 174.990 -0.071 0.000 1.166 264 C CA -1.361 57.589 59.018 -0.114 0.000 1.341 264 C CB 0.117 27.824 27.740 -0.055 0.000 1.970 264 C HN 0.082 nan 8.230 nan 0.000 0.452 265 I N 1.661 122.217 120.570 -0.024 0.000 3.501 265 I HA 0.610 4.787 4.170 0.011 0.000 0.297 265 I C 1.386 177.524 176.117 0.035 0.000 1.199 265 I CA -0.100 61.203 61.300 0.006 0.000 0.987 265 I CB 1.385 39.391 38.000 0.010 0.000 1.365 265 I HN 1.033 nan 8.210 nan 0.000 0.574 266 G N 1.756 110.586 108.800 0.050 0.000 2.464 266 G HA2 0.226 4.193 3.960 0.011 0.000 0.231 266 G HA3 0.226 4.193 3.960 0.011 0.000 0.231 266 G C -0.819 174.125 174.900 0.075 0.000 1.267 266 G CA 0.105 45.249 45.100 0.075 0.000 0.863 266 G HN 0.751 nan 8.290 nan 0.000 0.559 267 E N 0.340 120.609 120.200 0.116 0.000 2.431 267 E HA 0.225 4.581 4.350 0.011 0.000 0.287 267 E C -0.234 176.483 176.600 0.196 0.000 1.032 267 E CA -1.079 55.388 56.400 0.111 0.000 0.839 267 E CB 0.501 30.251 29.700 0.085 0.000 1.218 267 E HN 0.343 nan 8.360 nan 0.000 0.424 268 N N 0.989 119.769 118.700 0.134 0.000 2.747 268 N HA -0.233 4.514 4.740 0.011 0.000 0.249 268 N C 0.812 176.339 175.510 0.029 0.000 1.107 268 N CA 1.823 54.955 53.050 0.137 0.000 0.707 268 N CB -1.390 37.238 38.487 0.235 0.000 1.054 268 N HN 1.422 nan 8.380 nan 0.000 0.555 269 G N -1.991 106.792 108.800 -0.029 0.000 2.176 269 G HA2 -0.348 3.619 3.960 0.011 0.000 0.253 269 G HA3 -0.348 3.619 3.960 0.011 0.000 0.253 269 G C -0.217 174.527 174.900 -0.260 0.000 0.979 269 G CA 0.417 45.413 45.100 -0.173 0.000 0.641 269 G HN 0.461 nan 8.290 nan 0.000 0.530 270 Y N 1.975 122.279 120.300 0.006 0.000 2.323 270 Y HA 0.571 5.128 4.550 0.011 0.000 0.331 270 Y C 1.227 177.132 175.900 0.008 0.000 1.092 270 Y CA -0.231 57.874 58.100 0.009 0.000 1.150 270 Y CB 1.433 39.905 38.460 0.020 0.000 1.200 270 Y HN 0.366 nan 8.280 nan 0.000 0.472 271 S N 0.862 116.646 115.700 0.140 0.000 2.580 271 S HA 0.121 4.598 4.470 0.011 0.000 0.266 271 S C 1.494 176.158 174.600 0.106 0.000 1.354 271 S CA -0.253 58.001 58.200 0.089 0.000 1.008 271 S CB 0.920 64.149 63.200 0.049 0.000 0.898 271 S HN 0.976 nan 8.310 nan 0.000 0.555 272 G N 1.087 109.933 108.800 0.077 0.000 2.442 272 G HA2 -0.205 3.761 3.960 0.011 0.000 0.219 272 G HA3 -0.205 3.761 3.960 0.011 0.000 0.219 272 G C 1.553 176.498 174.900 0.074 0.000 1.141 272 G CA 0.636 45.776 45.100 0.066 0.000 0.763 272 G HN 0.812 nan 8.290 nan 0.000 0.554 273 R N 0.293 120.845 120.500 0.086 0.000 2.096 273 R HA 0.006 4.353 4.340 0.011 0.000 0.235 273 R C 2.513 178.873 176.300 0.099 0.000 1.127 273 R CA 1.391 57.550 56.100 0.098 0.000 0.968 273 R CB -0.263 30.109 30.300 0.119 0.000 0.861 273 R HN 0.441 nan 8.270 nan 0.000 0.440 274 E N 0.314 120.578 120.200 0.107 0.000 2.051 274 E HA -0.115 4.241 4.350 0.011 0.000 0.192 274 E C 0.812 177.449 176.600 0.062 0.000 0.991 274 E CA 0.577 57.045 56.400 0.113 0.000 0.799 274 E CB 0.069 29.892 29.700 0.205 0.000 0.748 274 E HN 0.082 nan 8.360 nan 0.000 0.449 278 E N -0.537 119.710 120.200 0.079 0.000 2.076 278 E HA -0.014 4.343 4.350 0.011 0.000 0.190 278 E C 1.663 178.313 176.600 0.084 0.000 0.979 278 E CA 1.197 57.625 56.400 0.047 0.000 0.807 278 E CB -0.187 29.509 29.700 -0.007 0.000 0.761 278 E HN 0.630 nan 8.360 nan 0.000 0.454 279 F N 2.340 122.294 119.950 0.008 0.000 2.091 279 F HA -0.243 4.291 4.527 0.012 0.000 0.299 279 F C 2.506 178.327 175.800 0.036 0.000 1.103 279 F CA 1.725 59.744 58.000 0.032 0.000 1.228 279 F CB 0.035 39.067 39.000 0.055 0.000 0.984 279 F HN -0.204 nan 8.300 nan 0.000 0.477 280 R N -0.057 120.479 120.500 0.060 0.000 2.081 280 R HA -0.200 4.147 4.340 0.011 0.000 0.235 280 R C 2.442 178.686 176.300 -0.094 0.000 1.131 280 R CA 1.585 57.663 56.100 -0.037 0.000 0.960 280 R CB -0.289 30.070 30.300 0.100 0.000 0.856 280 R HN 0.195 nan 8.270 nan 0.000 0.436 281 R N 0.357 120.830 120.500 -0.045 0.000 2.092 281 R HA -0.042 4.305 4.340 0.011 0.000 0.231 281 R C 1.870 178.123 176.300 -0.077 0.000 1.119 281 R CA 1.634 57.708 56.100 -0.043 0.000 0.970 281 R CB 0.069 30.360 30.300 -0.014 0.000 0.864 281 R HN 0.186 nan 8.270 nan 0.000 0.440 282 R N -1.472 118.961 120.500 -0.113 0.000 2.280 282 R HA 0.095 4.442 4.340 0.011 0.000 0.195 282 R C 1.440 177.635 176.300 -0.175 0.000 0.935 282 R CA 1.283 57.315 56.100 -0.113 0.000 1.033 282 R CB 0.472 30.728 30.300 -0.074 0.000 0.964 282 R HN 0.379 nan 8.270 nan 0.000 0.489 283 T N -4.136 110.236 114.554 -0.304 0.000 3.018 283 T HA 0.176 4.533 4.350 0.011 0.000 0.246 283 T C 1.528 176.101 174.700 -0.211 0.000 1.026 283 T CA 0.527 62.430 62.100 -0.328 0.000 1.081 283 T CB 0.661 69.136 68.868 -0.655 0.000 0.970 283 T HN 0.243 nan 8.240 nan 0.000 0.475 284 G N 2.098 110.787 108.800 -0.186 0.000 2.179 284 G HA2 -0.181 3.786 3.960 0.011 0.000 0.257 284 G HA3 -0.181 3.786 3.960 0.011 0.000 0.257 284 G C 0.010 174.870 174.900 -0.067 0.000 1.010 284 G CA 0.193 45.235 45.100 -0.096 0.000 0.736 284 G HN 0.612 nan 8.290 nan 0.000 0.513 285 I N 0.975 121.483 120.570 -0.102 0.000 2.342 285 I HA 0.266 4.442 4.170 0.011 0.000 0.291 285 I C -1.743 174.426 176.117 0.087 0.000 1.010 285 I CA -2.605 58.701 61.300 0.010 0.000 1.308 285 I CB 0.792 38.824 38.000 0.053 0.000 1.400 285 I HN -0.159 nan 8.210 nan 0.000 0.488 286 P HA 0.033 nan 4.420 nan 0.000 0.265 286 P C -0.214 177.200 177.300 0.189 0.000 1.187 286 P CA 0.258 63.435 63.100 0.127 0.000 0.766 286 P CB 0.341 32.120 31.700 0.132 0.000 0.820 287 T N -0.542 114.091 114.554 0.132 0.000 2.885 287 T HA 0.813 5.170 4.350 0.011 0.000 0.285 287 T C -0.615 174.074 174.700 -0.019 0.000 1.019 287 T CA -0.911 61.271 62.100 0.138 0.000 1.010 287 T CB 1.893 70.865 68.868 0.175 0.000 1.022 287 T HN 0.385 nan 8.240 nan 0.000 0.466 288 A N 1.327 124.127 122.820 -0.034 0.000 2.380 288 A HA 0.907 5.234 4.320 0.011 0.000 0.315 288 A C -0.120 177.435 177.584 -0.049 0.000 1.101 288 A CA -0.899 51.044 52.037 -0.157 0.000 0.771 288 A CB 2.011 20.798 19.000 -0.354 0.000 1.287 288 A HN 1.061 nan 8.150 nan 0.000 0.436 289 T N 0.912 115.434 114.554 -0.054 0.000 2.923 289 T HA 0.572 4.929 4.350 0.011 0.000 0.311 289 T C -1.222 173.489 174.700 0.018 0.000 1.183 289 T CA -0.719 61.380 62.100 -0.002 0.000 1.020 289 T CB 0.875 69.758 68.868 0.025 0.000 1.165 289 T HN 1.006 nan 8.240 nan 0.000 0.482 293 A N 1.985 124.878 122.820 0.123 0.000 3.216 293 A HA 0.624 4.950 4.320 0.011 0.000 0.321 293 A C 0.852 178.577 177.584 0.236 0.000 1.042 293 A CA 0.354 52.492 52.037 0.170 0.000 0.838 293 A CB -0.341 18.765 19.000 0.177 0.000 1.136 293 A HN 0.389 nan 8.150 nan 0.000 0.483 294 T N -1.866 112.745 114.554 0.096 0.000 3.054 294 T HA 0.095 4.451 4.350 0.011 0.000 0.259 294 T C 0.721 175.095 174.700 -0.543 0.000 1.092 294 T CA 0.977 63.062 62.100 -0.025 0.000 1.121 294 T CB -0.406 68.430 68.868 -0.052 0.000 0.912 294 T HN 0.698 nan 8.240 nan 0.000 0.489 295 N N -1.465 116.942 118.700 -0.489 0.000 3.278 295 N HA 0.344 5.091 4.740 0.011 0.000 0.307 295 N C -0.255 175.077 175.510 -0.297 0.000 1.551 295 N CA -1.250 51.306 53.050 -0.824 0.000 0.794 295 N CB 0.006 38.253 38.487 -0.400 0.000 1.770 295 N HN 0.076 nan 8.380 nan 0.000 0.612 296 W N -0.266 121.028 121.300 -0.010 0.000 2.409 296 W HA 0.222 4.887 4.660 0.008 0.000 0.299 296 W C 2.538 179.101 176.519 0.072 0.000 1.203 296 W CA 0.751 58.189 57.345 0.155 0.000 1.298 296 W CB -0.046 29.485 29.460 0.119 0.000 1.127 296 W HN 0.528 nan 8.180 nan 0.000 0.528 297 R N 1.171 121.812 120.500 0.235 0.000 2.096 297 R HA -0.144 4.202 4.340 0.011 0.000 0.240 297 R C 0.742 177.092 176.300 0.083 0.000 1.139 297 R CA 1.422 57.586 56.100 0.107 0.000 0.952 297 R CB -0.406 29.943 30.300 0.083 0.000 0.854 297 R HN 0.178 nan 8.270 nan 0.000 0.436 301 H N 1.632 120.788 119.070 0.143 0.000 2.387 301 H HA 0.021 4.582 4.556 0.009 0.000 0.299 301 H C 2.347 177.743 175.328 0.113 0.000 1.090 301 H CA 2.079 58.195 56.048 0.113 0.000 1.332 301 H CB -0.665 29.154 29.762 0.096 0.000 1.386 301 H HN 0.685 nan 8.280 nan 0.000 0.516 302 A N 1.454 124.417 122.820 0.237 0.000 1.877 302 A HA -0.047 4.280 4.320 0.011 0.000 0.216 302 A C 1.797 179.476 177.584 0.159 0.000 1.186 302 A CA 0.518 52.662 52.037 0.179 0.000 0.620 302 A CB -0.633 18.464 19.000 0.162 0.000 0.822 302 A HN 0.181 nan 8.150 nan 0.000 0.443 306 Q N 0.463 120.314 119.800 0.085 0.000 2.470 306 Q HA -0.161 4.186 4.340 0.011 0.000 0.290 306 Q C 0.793 176.843 176.000 0.083 0.000 1.353 306 Q CA 0.838 56.685 55.803 0.074 0.000 0.787 306 Q CB -1.658 27.111 28.738 0.051 0.000 1.158 306 Q HN 0.500 nan 8.270 nan 0.000 0.426 307 S N -1.268 114.491 115.700 0.097 0.000 2.461 307 S HA 0.066 4.543 4.470 0.011 0.000 0.228 307 S C 0.976 175.634 174.600 0.097 0.000 1.005 307 S CA 0.902 59.164 58.200 0.102 0.000 0.942 307 S CB 0.318 63.581 63.200 0.106 0.000 0.776 307 S HN 0.435 nan 8.310 nan 0.000 0.514 308 V N -0.913 119.051 119.914 0.084 0.000 2.925 308 V HA 0.586 4.713 4.120 0.011 0.000 0.311 308 V C -0.477 175.645 176.094 0.045 0.000 1.104 308 V CA -0.874 61.461 62.300 0.059 0.000 0.954 308 V CB 2.103 33.955 31.823 0.047 0.000 1.022 308 V HN -0.084 nan 8.190 nan 0.000 0.427 309 D N 1.413 121.819 120.400 0.010 0.000 2.482 309 D HA 0.317 4.964 4.640 0.011 0.000 0.251 309 D C 0.165 176.429 176.300 -0.060 0.000 1.073 309 D CA 0.877 54.874 54.000 -0.005 0.000 0.892 309 D CB 1.541 42.341 40.800 -0.001 0.000 1.202 309 D HN 0.538 nan 8.370 nan 0.000 0.496 310 I N 2.662 123.148 120.570 -0.141 0.000 2.502 310 I HA 0.223 4.400 4.170 0.011 0.000 0.276 310 I C -2.688 173.302 176.117 -0.213 0.000 1.057 310 I CA -1.825 59.331 61.300 -0.241 0.000 1.163 310 I CB 2.157 39.853 38.000 -0.507 0.000 1.288 310 I HN -0.365 nan 8.210 nan 0.000 0.479 311 P HA 0.238 nan 4.420 nan 0.000 0.281 311 P C -0.700 176.443 177.300 -0.261 0.000 1.286 311 P CA -0.139 62.878 63.100 -0.137 0.000 0.772 311 P CB 0.503 32.148 31.700 -0.091 0.000 0.862 312 L N 2.878 123.958 121.223 -0.238 0.000 2.278 312 L HA 0.572 4.919 4.340 0.011 0.000 0.287 312 L C 0.623 177.369 176.870 -0.206 0.000 1.072 312 L CA -0.459 54.187 54.840 -0.323 0.000 0.819 312 L CB 0.646 42.586 42.059 -0.198 0.000 1.176 312 L HN 0.324 nan 8.230 nan 0.000 0.435 313 A N 2.598 125.208 122.820 -0.351 0.000 2.709 313 A HA 0.233 4.559 4.320 0.011 0.000 0.332 313 A C -0.379 177.231 177.584 0.043 0.000 1.241 313 A CA -0.620 51.226 52.037 -0.319 0.000 0.782 313 A CB 0.186 18.674 19.000 -0.852 0.000 1.109 313 A HN 0.659 nan 8.150 nan 0.000 0.472 314 D N 3.219 123.709 120.400 0.150 0.000 2.531 314 D HA 0.047 4.694 4.640 0.011 0.000 0.239 314 D C -1.410 175.113 176.300 0.371 0.000 1.144 314 D CA -1.057 53.038 54.000 0.158 0.000 0.869 314 D CB 1.203 41.884 40.800 -0.199 0.000 1.160 314 D HN 0.194 nan 8.370 nan 0.000 0.484 315 P HA -0.094 nan 4.420 nan 0.000 0.222 315 P C 0.454 177.855 177.300 0.168 0.000 1.147 315 P CA 1.179 64.404 63.100 0.209 0.000 0.790 315 P CB 0.168 31.905 31.700 0.062 0.000 0.780 316 H N -2.390 116.885 119.070 0.342 0.000 2.403 316 H HA 0.020 4.582 4.556 0.010 0.000 0.298 316 H C 1.474 177.144 175.328 0.570 0.000 1.059 316 H CA 1.048 57.341 56.048 0.408 0.000 1.363 316 H CB -0.685 29.338 29.762 0.436 0.000 1.410 316 H HN 0.067 nan 8.280 nan 0.000 0.528 317 F N -1.431 118.709 119.950 0.317 0.000 2.206 317 F HA -0.066 4.471 4.527 0.016 0.000 0.298 317 F C 1.114 176.931 175.800 0.029 0.000 1.090 317 F CA 0.386 58.471 58.000 0.142 0.000 1.323 317 F CB -0.941 38.118 39.000 0.098 0.000 1.028 317 F HN 0.202 nan 8.300 nan 0.000 0.492 318 W N 0.584 122.055 121.300 0.284 0.000 3.177 318 W HA 0.276 4.947 4.660 0.018 0.000 0.309 318 W C 0.597 177.225 176.519 0.182 0.000 1.224 318 W CA 1.044 58.495 57.345 0.175 0.000 1.718 318 W CB -0.485 29.038 29.460 0.105 0.000 1.078 318 W HN 0.086 nan 8.180 nan 0.000 0.618 319 T N -2.449 112.317 114.554 0.354 0.000 0.541 319 T HA -0.318 4.039 4.350 0.011 0.000 0.774 319 T C 0.387 175.221 174.700 0.224 0.000 0.992 319 T CA 0.371 62.623 62.100 0.254 0.000 4.077 319 T CB -0.662 68.354 68.868 0.247 0.000 2.303 319 T HN -0.046 nan 8.240 nan 0.000 0.398 320 L N 1.890 123.195 121.223 0.138 0.000 2.056 320 L HA 0.049 4.395 4.340 0.011 0.000 0.207 320 L C 3.313 180.231 176.870 0.080 0.000 1.078 320 L CA 2.708 57.604 54.840 0.093 0.000 0.749 320 L CB -1.045 41.044 42.059 0.050 0.000 0.901 320 L HN 1.127 nan 8.230 nan 0.000 0.433 321 T N -3.739 110.872 114.554 0.096 0.000 2.812 321 T HA -0.052 4.305 4.350 0.011 0.000 0.264 321 T C 2.047 176.826 174.700 0.131 0.000 1.042 321 T CA 0.803 62.952 62.100 0.081 0.000 1.140 321 T CB -1.158 67.758 68.868 0.080 0.000 0.870 321 T HN 0.311 nan 8.240 nan 0.000 0.445 322 G N 1.866 110.807 108.800 0.235 0.000 2.545 322 G HA2 -0.078 3.888 3.960 0.011 0.000 0.217 322 G HA3 -0.078 3.888 3.960 0.011 0.000 0.217 322 G C 1.994 177.062 174.900 0.280 0.000 1.218 322 G CA 1.319 46.657 45.100 0.397 0.000 0.787 322 G HN 0.769 nan 8.290 nan 0.000 0.571 323 A N 0.407 123.344 122.820 0.194 0.000 1.948 323 A HA -0.045 4.282 4.320 0.011 0.000 0.220 323 A C 2.699 180.109 177.584 -0.291 0.000 1.177 323 A CA 2.464 54.481 52.037 -0.033 0.000 0.636 323 A CB -0.604 18.490 19.000 0.158 0.000 0.815 323 A HN 0.350 nan 8.150 nan 0.000 0.449 324 S N -0.905 114.670 115.700 -0.209 0.000 2.402 324 S HA -0.094 4.383 4.470 0.011 0.000 0.229 324 S C 2.033 176.488 174.600 -0.241 0.000 1.021 324 S CA 1.031 59.041 58.200 -0.316 0.000 0.974 324 S CB -0.252 62.840 63.200 -0.180 0.000 0.800 324 S HN 0.601 nan 8.310 nan 0.000 0.484 325 R N 0.610 121.071 120.500 -0.066 0.000 2.073 325 R HA -0.049 4.297 4.340 0.011 0.000 0.234 325 R C 2.220 178.531 176.300 0.020 0.000 1.134 325 R CA 1.298 57.415 56.100 0.029 0.000 0.952 325 R CB -0.669 29.758 30.300 0.212 0.000 0.850 325 R HN 0.257 nan 8.270 nan 0.000 0.433 326 V N 1.077 120.955 119.914 -0.061 0.000 2.287 326 V HA -0.284 3.842 4.120 0.011 0.000 0.248 326 V C 2.485 178.390 176.094 -0.315 0.000 1.053 326 V CA 2.019 64.163 62.300 -0.260 0.000 1.027 326 V CB -0.820 30.612 31.823 -0.652 0.000 0.646 326 V HN 0.426 nan 8.190 nan 0.000 0.447 327 A N -0.808 121.634 122.820 -0.630 0.000 1.908 327 A HA -0.326 4.001 4.320 0.011 0.000 0.218 327 A C 2.193 179.571 177.584 -0.343 0.000 1.181 327 A CA 2.236 53.810 52.037 -0.770 0.000 0.627 327 A CB -0.524 17.708 19.000 -1.279 0.000 0.818 327 A HN 0.644 nan 8.150 nan 0.000 0.445 328 Q N -1.289 118.337 119.800 -0.290 0.000 2.079 328 Q HA -0.118 4.229 4.340 0.011 0.000 0.200 328 Q C 2.122 178.002 176.000 -0.199 0.000 0.974 328 Q CA 1.329 57.014 55.803 -0.198 0.000 0.840 328 Q CB -0.308 28.327 28.738 -0.171 0.000 0.898 328 Q HN 0.571 nan 8.270 nan 0.000 0.430 329 L N 0.465 121.544 121.223 -0.240 0.000 1.970 329 L HA -0.241 4.106 4.340 0.011 0.000 0.212 329 L C 2.287 179.004 176.870 -0.256 0.000 1.071 329 L CA 1.750 56.352 54.840 -0.397 0.000 0.751 329 L CB -0.786 41.032 42.059 -0.401 0.000 0.889 329 L HN 0.329 nan 8.230 nan 0.000 0.432 330 C N -0.455 118.780 119.300 -0.109 0.000 2.336 330 C HA -0.277 4.189 4.460 0.011 0.000 0.275 330 C C 2.663 177.683 174.990 0.049 0.000 1.175 330 C CA 1.584 60.615 59.018 0.021 0.000 1.771 330 C CB -1.525 26.257 27.740 0.071 0.000 2.030 330 C HN 0.760 nan 8.230 nan 0.000 0.442 331 N N 0.854 119.558 118.700 0.007 0.000 2.036 331 N HA -0.153 4.594 4.740 0.011 0.000 0.195 331 N C 1.653 177.200 175.510 0.061 0.000 1.037 331 N CA 2.003 55.069 53.050 0.027 0.000 0.855 331 N CB -0.361 38.122 38.487 -0.007 0.000 1.033 331 N HN 0.671 nan 8.380 nan 0.000 0.423 332 E N -2.039 118.184 120.200 0.039 0.000 2.478 332 E HA -0.129 4.228 4.350 0.011 0.000 0.198 332 E C 0.418 177.240 176.600 0.369 0.000 1.046 332 E CA 0.421 56.897 56.400 0.125 0.000 0.870 332 E CB -0.175 29.564 29.700 0.066 0.000 0.818 332 E HN 0.567 nan 8.360 nan 0.000 0.527 333 W N 0.616 121.926 121.300 0.017 0.000 2.991 333 W HA 0.365 5.032 4.660 0.010 0.000 0.391 333 W C 1.171 177.703 176.519 0.020 0.000 1.054 333 W CA -0.100 57.258 57.345 0.022 0.000 1.856 333 W CB 0.546 30.025 29.460 0.031 0.000 1.132 333 W HN 0.211 nan 8.180 nan 0.000 0.601 334 G N 0.530 109.455 108.800 0.208 0.000 2.162 334 G HA2 -0.296 3.670 3.960 0.011 0.000 0.260 334 G HA3 -0.296 3.670 3.960 0.011 0.000 0.260 334 G C 0.311 175.274 174.900 0.106 0.000 0.976 334 G CA 0.363 45.536 45.100 0.122 0.000 0.655 334 G HN 0.180 nan 8.290 nan 0.000 0.533 335 L N -0.354 120.946 121.223 0.129 0.000 2.569 335 L HA 0.764 5.111 4.340 0.011 0.000 0.247 335 L C 0.650 177.559 176.870 0.065 0.000 1.135 335 L CA -0.552 54.342 54.840 0.090 0.000 0.812 335 L CB 1.022 43.146 42.059 0.108 0.000 1.431 335 L HN 0.116 nan 8.230 nan 0.000 0.499 336 T N -1.429 113.145 114.554 0.033 0.000 2.881 336 T HA 0.268 4.624 4.350 0.011 0.000 0.290 336 T C -1.305 173.415 174.700 0.033 0.000 1.000 336 T CA -0.389 61.729 62.100 0.030 0.000 0.978 336 T CB 1.513 70.367 68.868 -0.023 0.000 0.997 336 T HN 0.440 nan 8.240 nan 0.000 0.443 337 W N 2.389 123.625 121.300 -0.108 0.000 2.381 337 W HA 0.677 5.343 4.660 0.009 0.000 0.329 337 W C 0.248 176.686 176.519 -0.135 0.000 1.157 337 W CA 0.249 57.509 57.345 -0.140 0.000 1.240 337 W CB 0.970 30.348 29.460 -0.136 0.000 1.199 337 W HN 0.948 nan 8.180 nan 0.000 0.579 338 G N 1.686 109.745 108.800 -1.234 0.000 2.663 338 G HA2 0.490 4.457 3.960 0.011 0.000 0.299 338 G HA3 0.490 4.457 3.960 0.011 0.000 0.299 338 G C -2.213 171.843 174.900 -1.406 0.000 1.372 338 G CA -0.805 43.551 45.100 -1.240 0.000 0.781 338 G HN 0.538 nan 8.290 nan 0.000 0.491 339 C N 0.620 119.397 119.300 -0.872 0.000 2.319 339 C HA 0.618 5.085 4.460 0.011 0.000 0.323 339 C C 0.294 175.064 174.990 -0.367 0.000 1.277 339 C CA -0.630 58.029 59.018 -0.599 0.000 1.517 339 C CB -0.263 27.168 27.740 -0.515 0.000 2.206 339 C HN 0.902 nan 8.230 nan 0.000 0.486 340 H N 2.689 121.577 119.070 -0.304 0.000 2.732 340 H HA 0.526 5.089 4.556 0.012 0.000 0.351 340 H C 0.248 175.459 175.328 -0.194 0.000 1.090 340 H CA 0.818 56.743 56.048 -0.206 0.000 1.431 340 H CB 0.854 30.475 29.762 -0.235 0.000 1.447 340 H HN 0.721 nan 8.280 nan 0.000 0.582 341 S N 4.084 119.089 115.700 -1.159 0.000 2.661 341 S HA 0.551 5.028 4.470 0.011 0.000 0.285 341 S C -1.184 173.118 174.600 -0.497 0.000 1.138 341 S CA -1.147 56.682 58.200 -0.617 0.000 0.855 341 S CB 1.874 64.994 63.200 -0.133 0.000 1.136 341 S HN 0.816 nan 8.310 nan 0.000 0.484 342 N N 0.575 119.026 118.700 -0.414 0.000 2.357 342 N HA 0.358 5.104 4.740 0.011 0.000 0.284 342 N C -1.649 173.384 175.510 -0.795 0.000 1.236 342 N CA -0.744 51.877 53.050 -0.714 0.000 0.774 342 N CB 1.237 39.590 38.487 -0.223 0.000 1.534 342 N HN 0.782 nan 8.380 nan 0.000 0.478 343 N N 0.685 118.771 118.700 -1.023 0.000 2.223 343 N HA -0.068 4.679 4.740 0.011 0.000 0.271 343 N C -0.569 174.584 175.510 -0.595 0.000 1.315 343 N CA 0.926 53.486 53.050 -0.817 0.000 0.835 343 N CB -0.092 37.743 38.487 -1.087 0.000 1.066 343 N HN 0.534 nan 8.380 nan 0.000 0.486 344 H N -0.004 118.863 119.070 -0.339 0.000 2.960 344 H HA 0.590 5.153 4.556 0.011 0.000 0.338 344 H C -1.255 174.187 175.328 0.189 0.000 1.261 344 H CA -1.016 55.054 56.048 0.036 0.000 1.136 344 H CB 0.589 30.409 29.762 0.096 0.000 1.875 344 H HN 0.223 nan 8.280 nan 0.000 0.550 345 F N -0.101 120.208 119.950 0.599 0.000 2.452 345 F HA 0.180 4.713 4.527 0.010 0.000 0.353 345 F C 1.192 177.092 175.800 0.167 0.000 1.089 345 F CA -0.557 57.749 58.000 0.509 0.000 1.080 345 F CB 0.943 40.198 39.000 0.426 0.000 1.399 345 F HN 0.782 nan 8.300 nan 0.000 0.492 346 D N -0.308 120.202 120.400 0.183 0.000 2.363 346 D HA -0.053 4.594 4.640 0.011 0.000 0.226 346 D C 1.707 177.979 176.300 -0.046 0.000 1.020 346 D CA 0.905 54.773 54.000 -0.221 0.000 0.892 346 D CB -0.396 40.372 40.800 -0.053 0.000 0.900 346 D HN 0.421 nan 8.370 nan 0.000 0.531 347 I N 0.554 121.185 120.570 0.102 0.000 2.193 347 I HA -0.214 3.962 4.170 0.011 0.000 0.240 347 I C 2.376 178.519 176.117 0.043 0.000 1.084 347 I CA 0.781 62.121 61.300 0.068 0.000 1.365 347 I CB -0.170 37.898 38.000 0.114 0.000 1.064 347 I HN -0.103 nan 8.210 nan 0.000 0.410 348 S N 0.802 116.587 115.700 0.142 0.000 2.383 348 S HA -0.195 4.282 4.470 0.011 0.000 0.229 348 S C 1.952 176.483 174.600 -0.115 0.000 1.030 348 S CA 1.286 59.574 58.200 0.147 0.000 1.002 348 S CB -0.458 62.864 63.200 0.204 0.000 0.829 348 S HN 0.280 nan 8.310 nan 0.000 0.467 349 L N 1.681 122.758 121.223 -0.244 0.000 2.034 349 L HA -0.105 4.242 4.340 0.011 0.000 0.217 349 L C 1.256 177.704 176.870 -0.704 0.000 1.077 349 L CA 1.774 56.288 54.840 -0.545 0.000 0.769 349 L CB -1.116 40.645 42.059 -0.497 0.000 0.890 349 L HN 0.283 nan 8.230 nan 0.000 0.435 353 S N 0.788 116.235 115.700 -0.422 0.000 2.370 353 S HA -0.169 4.307 4.470 0.011 0.000 0.226 353 S C 1.505 176.091 174.600 -0.023 0.000 1.033 353 S CA 2.196 60.286 58.200 -0.184 0.000 1.011 353 S CB -0.631 62.381 63.200 -0.313 0.000 0.852 353 S HN 0.633 nan 8.310 nan 0.000 0.457 354 H N 0.373 119.402 119.070 -0.068 0.000 2.357 354 H HA 0.035 4.598 4.556 0.011 0.000 0.301 354 H C 2.134 177.462 175.328 0.000 0.000 1.082 354 H CA 1.429 57.458 56.048 -0.032 0.000 1.342 354 H CB -0.459 29.274 29.762 -0.048 0.000 1.389 354 H HN 0.133 nan 8.280 nan 0.000 0.511 355 V N -0.058 119.944 119.914 0.147 0.000 2.295 355 V HA -0.220 3.906 4.120 0.011 0.000 0.246 355 V C 2.669 178.794 176.094 0.051 0.000 1.049 355 V CA 1.975 64.317 62.300 0.070 0.000 1.024 355 V CB -1.165 30.736 31.823 0.130 0.000 0.648 355 V HN 0.670 nan 8.190 nan 0.000 0.447 356 G N -0.401 108.540 108.800 0.233 0.000 2.475 356 G HA2 -0.234 3.732 3.960 0.011 0.000 0.220 356 G HA3 -0.234 3.732 3.960 0.011 0.000 0.220 356 G C 1.596 176.568 174.900 0.121 0.000 1.125 356 G CA 1.079 46.358 45.100 0.299 0.000 0.755 356 G HN 0.651 nan 8.290 nan 0.000 0.565 357 A N 0.227 123.064 122.820 0.027 0.000 2.123 357 A HA 0.596 4.923 4.320 0.011 0.000 0.214 357 A C 2.391 179.948 177.584 -0.044 0.000 1.152 357 A CA 1.466 53.485 52.037 -0.030 0.000 0.728 357 A CB -0.116 18.817 19.000 -0.111 0.000 0.814 357 A HN 0.675 nan 8.150 nan 0.000 0.464 358 A N -0.688 122.097 122.820 -0.057 0.000 2.308 358 A HA 0.626 4.953 4.320 0.011 0.000 0.217 358 A C 1.207 178.715 177.584 -0.128 0.000 1.216 358 A CA 0.558 52.545 52.037 -0.082 0.000 0.864 358 A CB -0.480 18.473 19.000 -0.079 0.000 0.902 358 A HN 0.799 nan 8.150 nan 0.000 0.499 359 A N 1.989 124.724 122.820 -0.142 0.000 2.404 359 A HA 0.561 4.887 4.320 0.011 0.000 0.273 359 A C -2.356 175.175 177.584 -0.088 0.000 1.144 359 A CA -1.229 50.690 52.037 -0.198 0.000 0.806 359 A CB -0.164 18.727 19.000 -0.182 0.000 1.080 359 A HN 0.271 nan 8.150 nan 0.000 0.509 360 P HA 0.496 nan 4.420 nan 0.000 0.276 360 P C 0.979 178.269 177.300 -0.017 0.000 1.252 360 P CA 1.104 64.174 63.100 -0.051 0.000 0.802 360 P CB 0.874 32.538 31.700 -0.060 0.000 1.035 361 G N 1.695 110.495 108.800 -0.001 0.000 2.527 361 G HA2 -0.235 3.731 3.960 0.011 0.000 0.262 361 G HA3 -0.235 3.731 3.960 0.011 0.000 0.262 361 G C -0.687 174.231 174.900 0.030 0.000 1.153 361 G CA 0.104 45.215 45.100 0.017 0.000 0.954 361 G HN 0.665 nan 8.290 nan 0.000 0.552 362 N N 2.144 120.871 118.700 0.044 0.000 2.725 362 N HA 0.509 5.256 4.740 0.011 0.000 0.248 362 N C -2.850 172.700 175.510 0.067 0.000 1.402 362 N CA -0.802 52.278 53.050 0.050 0.000 0.766 362 N CB 2.227 40.737 38.487 0.038 0.000 1.223 362 N HN 0.573 nan 8.380 nan 0.000 0.515 363 P HA 0.064 nan 4.420 nan 0.000 0.272 363 P C 0.383 177.719 177.300 0.060 0.000 1.223 363 P CA -0.102 63.078 63.100 0.134 0.000 0.784 363 P CB 0.952 32.820 31.700 0.280 0.000 0.923 364 T N 0.223 114.777 114.554 0.001 0.000 2.698 364 T HA 0.400 4.757 4.350 0.011 0.000 0.295 364 T C 0.316 174.996 174.700 -0.034 0.000 1.007 364 T CA -0.200 61.889 62.100 -0.018 0.000 0.980 364 T CB -0.117 68.724 68.868 -0.045 0.000 1.036 364 T HN 0.538 nan 8.240 nan 0.000 0.526 365 A N 1.754 124.554 122.820 -0.035 0.000 2.445 365 A HA 0.493 4.820 4.320 0.011 0.000 0.242 365 A C -0.118 177.384 177.584 -0.137 0.000 1.075 365 A CA -0.234 51.764 52.037 -0.065 0.000 0.777 365 A CB -0.255 18.695 19.000 -0.083 0.000 1.013 365 A HN 0.771 nan 8.150 nan 0.000 0.493 366 L N 2.031 123.167 121.223 -0.145 0.000 2.289 366 L HA 0.263 4.610 4.340 0.011 0.000 0.285 366 L C -0.506 176.175 176.870 -0.315 0.000 1.049 366 L CA -0.993 53.690 54.840 -0.263 0.000 0.804 366 L CB 1.072 42.985 42.059 -0.243 0.000 1.195 366 L HN 0.617 nan 8.230 nan 0.000 0.428 367 D N 2.054 122.241 120.400 -0.355 0.000 2.525 367 D HA 0.227 4.873 4.640 0.011 0.000 0.235 367 D C -0.015 176.132 176.300 -0.255 0.000 1.137 367 D CA 0.733 54.567 54.000 -0.277 0.000 0.868 367 D CB 0.806 41.482 40.800 -0.206 0.000 1.180 367 D HN 0.537 nan 8.370 nan 0.000 0.465 368 T N 0.644 115.222 114.554 0.040 0.000 2.787 368 T HA 0.365 4.721 4.350 0.011 0.000 0.297 368 T C -0.058 174.940 174.700 0.497 0.000 1.221 368 T CA -0.638 61.634 62.100 0.287 0.000 1.006 368 T CB 1.342 70.418 68.868 0.347 0.000 1.328 368 T HN 0.343 nan 8.240 nan 0.000 0.509 369 H N -1.536 117.746 119.070 0.353 0.000 3.170 369 H HA 0.312 4.875 4.556 0.012 0.000 0.264 369 H C 1.135 176.589 175.328 0.210 0.000 1.113 369 H CA -0.638 55.574 56.048 0.273 0.000 1.194 369 H CB 0.299 30.066 29.762 0.009 0.000 1.553 369 H HN 0.643 nan 8.280 nan 0.000 0.538 370 W N 2.342 123.670 121.300 0.048 0.000 2.303 370 W HA -0.254 4.412 4.660 0.010 0.000 0.287 370 W C 1.279 177.793 176.519 -0.008 0.000 1.213 370 W CA 1.830 59.173 57.345 -0.004 0.000 1.203 370 W CB -0.021 29.543 29.460 0.175 0.000 1.136 370 W HN 0.342 nan 8.180 nan 0.000 0.547 371 I N -2.613 117.876 120.570 -0.134 0.000 2.361 371 I HA -0.235 3.942 4.170 0.011 0.000 0.251 371 I C 1.845 177.896 176.117 -0.110 0.000 1.133 371 I CA 1.763 62.883 61.300 -0.301 0.000 1.413 371 I CB -1.326 36.381 38.000 -0.488 0.000 1.073 371 I HN -0.147 nan 8.210 nan 0.000 0.424 372 W N 0.695 122.040 121.300 0.074 0.000 2.678 372 W HA 0.031 4.698 4.660 0.012 0.000 0.256 372 W C 2.226 178.658 176.519 -0.145 0.000 1.280 372 W CA 0.229 57.556 57.345 -0.029 0.000 1.345 372 W CB -0.195 29.186 29.460 -0.132 0.000 1.118 372 W HN 0.166 nan 8.180 nan 0.000 0.629 373 Q N -0.515 119.184 119.800 -0.168 0.000 2.391 373 Q HA 0.034 4.381 4.340 0.011 0.000 0.243 373 Q C 0.904 176.409 176.000 -0.826 0.000 0.874 373 Q CA 0.253 55.804 55.803 -0.420 0.000 0.950 373 Q CB -0.134 28.350 28.738 -0.422 0.000 1.103 373 Q HN -0.069 nan 8.270 nan 0.000 0.544 374 E N 0.766 120.274 120.200 -1.154 0.000 2.529 374 E HA 0.099 4.455 4.350 0.011 0.000 0.259 374 E C 0.281 176.828 176.600 -0.088 0.000 0.966 374 E CA 1.268 57.137 56.400 -0.885 0.000 0.937 374 E CB 0.116 29.520 29.700 -0.493 0.000 0.923 374 E HN 0.484 nan 8.360 nan 0.000 0.468 375 G N 3.990 112.817 108.800 0.044 0.000 2.149 375 G HA2 -0.267 3.700 3.960 0.011 0.000 0.235 375 G HA3 -0.267 3.700 3.960 0.011 0.000 0.235 375 G C 0.259 175.184 174.900 0.041 0.000 1.018 375 G CA 0.529 45.729 45.100 0.166 0.000 0.728 375 G HN 0.656 nan 8.290 nan 0.000 0.508 376 D N -1.394 118.970 120.400 -0.060 0.000 3.100 376 D HA 0.523 5.170 4.640 0.011 0.000 0.197 376 D C 0.131 176.523 176.300 0.154 0.000 1.362 376 D CA -0.113 53.926 54.000 0.066 0.000 1.477 376 D CB 0.175 41.028 40.800 0.087 0.000 1.048 376 D HN 0.146 nan 8.370 nan 0.000 0.186 377 F N 0.391 120.331 119.950 -0.016 0.000 2.492 377 F HA 0.590 5.123 4.527 0.011 0.000 0.327 377 F C -1.174 174.678 175.800 0.087 0.000 1.079 377 F CA -0.533 57.562 58.000 0.158 0.000 0.967 377 F CB 1.265 40.444 39.000 0.299 0.000 1.169 377 F HN 0.066 nan 8.300 nan 0.000 0.472 378 Y N 5.102 125.264 120.300 -0.231 0.000 2.477 378 Y HA 0.400 4.957 4.550 0.011 0.000 0.347 378 Y C 0.245 176.037 175.900 -0.180 0.000 0.981 378 Y CA -0.828 57.304 58.100 0.053 0.000 1.033 378 Y CB 1.872 40.372 38.460 0.067 0.000 1.245 378 Y HN 0.429 nan 8.280 nan 0.000 0.455 379 L N 0.905 122.237 121.223 0.181 0.000 2.513 379 L HA 0.127 4.474 4.340 0.011 0.000 0.222 379 L C 0.794 177.697 176.870 0.055 0.000 1.096 379 L CA 0.378 55.235 54.840 0.029 0.000 0.857 379 L CB 0.132 42.169 42.059 -0.037 0.000 1.026 379 L HN 0.701 nan 8.230 nan 0.000 0.469 380 T N -3.651 110.977 114.554 0.123 0.000 2.945 380 T HA 0.285 4.642 4.350 0.011 0.000 0.286 380 T C 0.602 175.326 174.700 0.040 0.000 1.025 380 T CA -0.744 61.398 62.100 0.070 0.000 1.039 380 T CB 2.186 71.094 68.868 0.068 0.000 1.068 380 T HN -0.040 nan 8.240 nan 0.000 0.497 381 K N 0.826 121.227 120.400 0.001 0.000 2.400 381 K HA 0.083 4.409 4.320 0.011 0.000 0.194 381 K C 0.562 177.135 176.600 -0.044 0.000 1.033 381 K CA 0.317 56.585 56.287 -0.032 0.000 1.021 381 K CB 0.033 32.518 32.500 -0.024 0.000 0.808 381 K HN 0.711 nan 8.250 nan 0.000 0.505 382 N N 0.559 119.248 118.700 -0.018 0.000 2.642 382 N HA 0.130 4.876 4.740 0.011 0.000 0.308 382 N C -2.911 172.605 175.510 0.010 0.000 1.914 382 N CA -1.336 51.705 53.050 -0.015 0.000 0.893 382 N CB 0.106 38.587 38.487 -0.009 0.000 1.322 382 N HN -0.106 nan 8.380 nan 0.000 0.490 383 P HA 0.109 nan 4.420 nan 0.000 0.269 383 P C 0.456 177.807 177.300 0.084 0.000 1.215 383 P CA -0.237 62.924 63.100 0.101 0.000 0.780 383 P CB 1.538 33.416 31.700 0.297 0.000 0.898 384 L N 1.187 122.435 121.223 0.042 0.000 2.475 384 L HA 0.262 4.609 4.340 0.011 0.000 0.253 384 L C 1.132 178.088 176.870 0.142 0.000 1.198 384 L CA -0.108 54.759 54.840 0.045 0.000 0.814 384 L CB -0.038 42.004 42.059 -0.028 0.000 1.134 384 L HN 0.412 nan 8.230 nan 0.000 0.478 385 E N 0.525 120.812 120.200 0.145 0.000 2.343 385 E HA 0.466 4.822 4.350 0.011 0.000 0.270 385 E C -1.261 175.453 176.600 0.191 0.000 0.895 385 E CA -0.735 55.804 56.400 0.231 0.000 0.767 385 E CB 2.691 32.500 29.700 0.182 0.000 1.248 385 E HN 0.356 nan 8.360 nan 0.000 0.440 386 I N 2.396 123.112 120.570 0.244 0.000 2.337 386 I HA 0.208 4.385 4.170 0.011 0.000 0.291 386 I C 0.011 176.178 176.117 0.083 0.000 1.046 386 I CA -0.224 61.157 61.300 0.136 0.000 1.324 386 I CB 0.303 38.331 38.000 0.047 0.000 1.409 386 I HN 0.078 nan 8.210 nan 0.000 0.494 387 K N 6.841 127.250 120.400 0.016 0.000 2.545 387 K HA 0.169 4.496 4.320 0.011 0.000 0.252 387 K C -0.811 175.754 176.600 -0.058 0.000 0.948 387 K CA -0.366 55.908 56.287 -0.022 0.000 0.827 387 K CB 1.216 33.719 32.500 0.004 0.000 1.128 387 K HN 0.666 nan 8.250 nan 0.000 0.429 388 D N 2.824 123.160 120.400 -0.106 0.000 2.800 388 D HA -0.190 4.457 4.640 0.011 0.000 0.232 388 D C 0.589 176.817 176.300 -0.119 0.000 1.137 388 D CA 1.310 55.245 54.000 -0.108 0.000 0.718 388 D CB -1.629 39.138 40.800 -0.055 0.000 1.084 388 D HN 1.026 nan 8.370 nan 0.000 0.432 389 G N -0.801 107.868 108.800 -0.218 0.000 2.176 389 G HA2 -0.340 3.626 3.960 0.011 0.000 0.252 389 G HA3 -0.340 3.626 3.960 0.011 0.000 0.252 389 G C 0.151 175.063 174.900 0.021 0.000 1.024 389 G CA 0.979 46.007 45.100 -0.121 0.000 0.755 389 G HN 0.609 nan 8.290 nan 0.000 0.507 390 K N -1.134 119.268 120.400 0.002 0.000 2.512 390 K HA 0.781 5.108 4.320 0.011 0.000 0.263 390 K C -0.377 176.257 176.600 0.057 0.000 0.966 390 K CA -0.762 55.551 56.287 0.044 0.000 0.851 390 K CB 1.843 34.356 32.500 0.021 0.000 1.395 390 K HN 0.117 nan 8.250 nan 0.000 0.440 391 I N 1.808 122.420 120.570 0.070 0.000 2.389 391 I HA 0.329 4.506 4.170 0.011 0.000 0.288 391 I C -0.526 175.601 176.117 0.017 0.000 0.999 391 I CA -0.814 60.519 61.300 0.054 0.000 1.129 391 I CB 1.803 39.838 38.000 0.059 0.000 1.288 391 I HN 0.322 nan 8.210 nan 0.000 0.444 392 K N 6.725 127.130 120.400 0.008 0.000 2.234 392 K HA 0.516 4.842 4.320 0.011 0.000 0.282 392 K C -0.692 175.891 176.600 -0.028 0.000 1.039 392 K CA -0.563 55.718 56.287 -0.012 0.000 0.928 392 K CB 0.920 33.418 32.500 -0.004 0.000 1.039 392 K HN 0.511 nan 8.250 nan 0.000 0.470 393 L N 3.993 125.179 121.223 -0.060 0.000 2.439 393 L HA 0.078 4.425 4.340 0.011 0.000 0.269 393 L C 0.710 177.560 176.870 -0.033 0.000 1.179 393 L CA -0.602 54.191 54.840 -0.078 0.000 0.828 393 L CB 0.258 42.215 42.059 -0.169 0.000 1.106 393 L HN 0.800 nan 8.230 nan 0.000 0.467 394 N N 0.440 119.137 118.700 -0.004 0.000 2.322 394 N HA 0.042 4.789 4.740 0.011 0.000 0.270 394 N C -0.152 175.360 175.510 0.003 0.000 1.286 394 N CA -0.586 52.467 53.050 0.004 0.000 0.948 394 N CB 0.247 38.741 38.487 0.012 0.000 1.164 394 N HN 0.589 nan 8.380 nan 0.000 0.551 395 D N -2.920 117.481 120.400 0.002 0.000 2.491 395 D HA 0.173 4.819 4.640 0.011 0.000 0.228 395 D C -0.701 175.600 176.300 0.002 0.000 1.183 395 D CA -0.313 53.687 54.000 -0.000 0.000 0.827 395 D CB -0.230 40.566 40.800 -0.005 0.000 0.989 395 D HN 0.260 nan 8.370 nan 0.000 0.494 396 K N 1.804 122.210 120.400 0.009 0.000 2.118 396 K HA 0.435 4.762 4.320 0.011 0.000 0.267 396 K C -2.229 174.375 176.600 0.007 0.000 0.991 396 K CA -1.991 54.296 56.287 -0.000 0.000 0.916 396 K CB 1.019 33.516 32.500 -0.006 0.000 1.041 396 K HN 0.021 nan 8.250 nan 0.000 0.455 397 P HA 0.165 nan 4.420 nan 0.000 0.275 397 P C 0.347 177.621 177.300 -0.044 0.000 1.266 397 P CA -0.057 63.029 63.100 -0.022 0.000 0.793 397 P CB 0.526 32.196 31.700 -0.049 0.000 1.074 398 G N -0.066 108.704 108.800 -0.050 0.000 2.566 398 G HA2 -0.305 3.662 3.960 0.011 0.000 0.280 398 G HA3 -0.305 3.662 3.960 0.011 0.000 0.280 398 G C 0.780 175.557 174.900 -0.204 0.000 1.225 398 G CA 0.296 45.337 45.100 -0.099 0.000 0.966 398 G HN 0.498 nan 8.290 nan 0.000 0.560 399 L N 2.256 123.327 121.223 -0.254 0.000 2.610 399 L HA 0.328 4.675 4.340 0.011 0.000 0.232 399 L C 2.243 178.993 176.870 -0.199 0.000 1.149 399 L CA 0.953 55.553 54.840 -0.400 0.000 0.872 399 L CB -0.610 41.285 42.059 -0.273 0.000 0.992 399 L HN 1.981 nan 8.230 nan 0.000 0.447 400 G N 1.414 110.158 108.800 -0.094 0.000 2.273 400 G HA2 -0.295 3.672 3.960 0.011 0.000 0.280 400 G HA3 -0.295 3.672 3.960 0.011 0.000 0.280 400 G C -0.052 174.831 174.900 -0.027 0.000 1.047 400 G CA 0.012 45.098 45.100 -0.023 0.000 0.869 400 G HN 0.324 nan 8.290 nan 0.000 0.502 401 I N 0.122 120.665 120.570 -0.045 0.000 2.378 401 I HA 0.316 4.492 4.170 0.011 0.000 0.291 401 I C 0.166 176.270 176.117 -0.021 0.000 0.992 401 I CA -0.615 60.667 61.300 -0.030 0.000 1.154 401 I CB 1.466 39.444 38.000 -0.037 0.000 1.315 401 I HN 0.125 nan 8.210 nan 0.000 0.448 402 E N 6.611 126.805 120.200 -0.010 0.000 2.035 402 E HA 0.246 4.602 4.350 0.011 0.000 0.271 402 E C -0.859 175.741 176.600 -0.000 0.000 0.953 402 E CA -0.882 55.514 56.400 -0.006 0.000 0.777 402 E CB 1.732 31.429 29.700 -0.006 0.000 1.104 402 E HN 0.308 nan 8.360 nan 0.000 0.408 403 L N 3.782 125.006 121.223 0.001 0.000 2.455 403 L HA 0.061 4.408 4.340 0.011 0.000 0.272 403 L C 0.235 177.106 176.870 0.002 0.000 1.174 403 L CA 0.394 55.236 54.840 0.003 0.000 0.869 403 L CB 0.156 42.216 42.059 0.002 0.000 1.130 403 L HN 0.444 nan 8.230 nan 0.000 0.474 407 N N 1.192 119.946 118.700 0.089 0.000 2.137 407 N HA -0.106 4.640 4.740 0.011 0.000 0.190 407 N C 1.862 177.518 175.510 0.243 0.000 1.017 407 N CA 1.117 54.278 53.050 0.185 0.000 0.859 407 N CB -0.218 38.209 38.487 -0.100 0.000 1.002 407 N HN 0.124 nan 8.380 nan 0.000 0.428 408 V N 0.904 120.875 119.914 0.095 0.000 2.343 408 V HA -0.160 3.967 4.120 0.011 0.000 0.247 408 V C 2.183 178.317 176.094 0.066 0.000 1.051 408 V CA 1.226 63.550 62.300 0.041 0.000 1.036 408 V CB -0.475 31.343 31.823 -0.009 0.000 0.654 408 V HN 0.281 nan 8.190 nan 0.000 0.451 409 L N -0.698 120.573 121.223 0.081 0.000 2.141 409 L HA -0.132 4.215 4.340 0.011 0.000 0.209 409 L C 2.577 179.509 176.870 0.103 0.000 1.094 409 L CA 1.363 56.263 54.840 0.100 0.000 0.763 409 L CB -0.574 41.531 42.059 0.077 0.000 0.908 409 L HN 0.294 nan 8.230 nan 0.000 0.437 410 K N 0.328 120.796 120.400 0.114 0.000 2.026 410 K HA -0.129 4.198 4.320 0.011 0.000 0.208 410 K C 2.226 178.801 176.600 -0.042 0.000 1.048 410 K CA 1.483 57.815 56.287 0.076 0.000 0.929 410 K CB -0.264 32.359 32.500 0.206 0.000 0.713 410 K HN 0.262 nan 8.250 nan 0.000 0.439 411 A N 1.002 123.792 122.820 -0.049 0.000 2.015 411 A HA -0.188 4.138 4.320 0.011 0.000 0.219 411 A C 1.901 179.458 177.584 -0.045 0.000 1.163 411 A CA 1.566 53.507 52.037 -0.161 0.000 0.646 411 A CB -0.636 18.252 19.000 -0.187 0.000 0.806 411 A HN 0.363 nan 8.150 nan 0.000 0.448 412 H N -0.184 118.837 119.070 -0.081 0.000 2.428 412 H HA -0.006 4.556 4.556 0.010 0.000 0.296 412 H C 1.810 177.116 175.328 -0.036 0.000 1.062 412 H CA 1.608 57.619 56.048 -0.061 0.000 1.350 412 H CB 0.096 29.818 29.762 -0.067 0.000 1.403 412 H HN 0.337 nan 8.280 nan 0.000 0.533 413 E N 0.196 120.302 120.200 -0.157 0.000 2.072 413 E HA -0.119 4.238 4.350 0.011 0.000 0.191 413 E C 2.331 178.807 176.600 -0.206 0.000 0.985 413 E CA 0.703 56.981 56.400 -0.203 0.000 0.801 413 E CB -0.554 29.083 29.700 -0.105 0.000 0.750 413 E HN 0.403 nan 8.360 nan 0.000 0.452 414 L N 0.606 121.709 121.223 -0.200 0.000 2.012 414 L HA -0.202 4.145 4.340 0.011 0.000 0.210 414 L C 2.393 179.088 176.870 -0.291 0.000 1.073 414 L CA 2.146 56.821 54.840 -0.274 0.000 0.748 414 L CB -0.801 41.055 42.059 -0.339 0.000 0.891 414 L HN 0.215 nan 8.230 nan 0.000 0.431 415 H N -0.434 118.464 119.070 -0.288 0.000 2.390 415 H HA -0.176 4.386 4.556 0.010 0.000 0.298 415 H C 2.018 177.210 175.328 -0.226 0.000 1.106 415 H CA 2.050 57.960 56.048 -0.229 0.000 1.297 415 H CB 0.139 29.839 29.762 -0.104 0.000 1.375 415 H HN 0.329 nan 8.280 nan 0.000 0.509 416 K N -0.063 120.254 120.400 -0.139 0.000 2.288 416 K HA -0.046 4.281 4.320 0.011 0.000 0.201 416 K C 0.757 177.258 176.600 -0.165 0.000 1.048 416 K CA 0.640 56.837 56.287 -0.150 0.000 0.956 416 K CB 0.293 32.649 32.500 -0.239 0.000 0.746 416 K HN 0.191 nan 8.250 nan 0.000 0.461 417 K N 1.221 121.493 120.400 -0.214 0.000 2.708 417 K HA 0.197 4.524 4.320 0.011 0.000 0.219 417 K C -0.065 176.393 176.600 -0.237 0.000 1.068 417 K CA 0.196 56.362 56.287 -0.203 0.000 1.212 417 K CB -0.097 32.282 32.500 -0.201 0.000 0.978 417 K HN 0.122 nan 8.250 nan 0.000 0.475 418 L N 0.555 121.631 121.223 -0.244 0.000 2.362 418 L HA 0.296 4.642 4.340 0.011 0.000 0.271 418 L C -1.309 175.470 176.870 -0.153 0.000 1.002 418 L CA -1.893 52.801 54.840 -0.244 0.000 0.818 418 L CB 1.724 43.562 42.059 -0.369 0.000 1.298 418 L HN -0.125 nan 8.230 nan 0.000 0.420 419 P HA -0.043 nan 4.420 nan 0.000 0.216 419 P C -0.102 177.167 177.300 -0.053 0.000 1.153 419 P CA 1.113 64.179 63.100 -0.057 0.000 0.848 419 P CB 0.254 31.937 31.700 -0.028 0.000 0.787 420 N N -2.367 116.292 118.700 -0.068 0.000 2.455 420 N HA 0.322 5.069 4.740 0.011 0.000 0.278 420 N C 0.305 175.754 175.510 -0.102 0.000 1.291 420 N CA -0.218 52.801 53.050 -0.051 0.000 0.780 420 N CB 1.746 40.224 38.487 -0.014 0.000 1.520 420 N HN -0.091 nan 8.380 nan 0.000 0.486 421 G N -0.723 108.047 108.800 -0.048 0.000 3.126 421 G HA2 0.351 4.318 3.960 0.011 0.000 0.224 421 G HA3 0.351 4.318 3.960 0.011 0.000 0.224 421 G C 0.088 175.010 174.900 0.038 0.000 1.142 421 G CA 0.125 45.207 45.100 -0.030 0.000 0.759 421 G HN 0.640 nan 8.290 nan 0.000 0.550 422 A N 0.811 123.646 122.820 0.026 0.000 2.310 422 A HA 0.666 4.993 4.320 0.011 0.000 0.299 422 A C 0.412 178.006 177.584 0.016 0.000 1.147 422 A CA -0.783 51.272 52.037 0.031 0.000 0.818 422 A CB 0.399 19.420 19.000 0.035 0.000 1.096 422 A HN 0.394 nan 8.150 nan 0.000 0.495 423 R N 2.239 122.745 120.500 0.010 0.000 2.296 423 R HA 0.210 4.557 4.340 0.011 0.000 0.323 423 R C -0.640 175.660 176.300 0.000 0.000 1.067 423 R CA 0.305 56.403 56.100 -0.003 0.000 0.946 423 R CB 0.233 30.515 30.300 -0.030 0.000 0.991 423 R HN 0.543 nan 8.270 nan 0.000 0.448 424 N N 3.447 122.158 118.700 0.019 0.000 2.844 424 N HA 0.057 4.803 4.740 0.011 0.000 0.268 424 N C -0.703 174.846 175.510 0.065 0.000 1.574 424 N CA -0.266 52.808 53.050 0.040 0.000 0.838 424 N CB 0.793 39.308 38.487 0.047 0.000 1.177 424 N HN 0.627 nan 8.380 nan 0.000 0.495 425 D N 1.084 121.523 120.400 0.065 0.000 2.362 425 D HA -0.148 4.498 4.640 0.011 0.000 0.215 425 D C 1.679 178.016 176.300 0.061 0.000 0.978 425 D CA 0.802 54.848 54.000 0.077 0.000 0.921 425 D CB 0.272 41.124 40.800 0.086 0.000 0.895 425 D HN 0.606 nan 8.370 nan 0.000 0.494 426 A N 0.236 123.147 122.820 0.153 0.000 1.968 426 A HA -0.108 4.218 4.320 0.011 0.000 0.217 426 A C 1.998 179.666 177.584 0.140 0.000 1.169 426 A CA 0.519 52.710 52.037 0.256 0.000 0.638 426 A CB -0.199 19.036 19.000 0.393 0.000 0.812 426 A HN 0.117 nan 8.150 nan 0.000 0.446 427 I N 0.160 120.791 120.570 0.101 0.000 2.179 427 I HA -0.049 4.127 4.170 0.011 0.000 0.242 427 I C -1.283 174.879 176.117 0.074 0.000 1.088 427 I CA 0.237 61.578 61.300 0.069 0.000 1.357 427 I CB -2.709 35.334 38.000 0.072 0.000 1.051 427 I HN 0.135 nan 8.210 nan 0.000 0.409 431 F N 0.084 120.041 119.950 0.011 0.000 2.451 431 F HA -0.023 4.511 4.527 0.011 0.000 0.299 431 F C 1.826 177.491 175.800 -0.226 0.000 1.101 431 F CA 1.074 59.013 58.000 -0.101 0.000 1.436 431 F CB -0.149 38.763 39.000 -0.146 0.000 1.074 431 F HN 0.103 nan 8.300 nan 0.000 0.553 432 Y N -2.670 117.617 120.300 -0.022 0.000 2.343 432 Y HA 0.091 4.648 4.550 0.011 0.000 0.294 432 Y C -0.142 175.488 175.900 -0.451 0.000 1.122 432 Y CA 0.468 58.412 58.100 -0.260 0.000 1.173 432 Y CB 0.107 38.385 38.460 -0.304 0.000 1.077 432 Y HN -0.192 nan 8.280 nan 0.000 0.542 433 Y N -0.120 120.311 120.300 0.218 0.000 2.317 433 Y HA 0.382 4.938 4.550 0.011 0.000 0.325 433 Y C -2.659 173.343 175.900 0.170 0.000 1.066 433 Y CA -3.718 54.508 58.100 0.209 0.000 1.203 433 Y CB 0.937 39.594 38.460 0.327 0.000 1.127 433 Y HN -0.159 nan 8.280 nan 0.000 0.451 434 P HA 0.110 nan 4.420 nan 0.000 0.264 434 P C 0.940 178.345 177.300 0.174 0.000 1.183 434 P CA 1.711 64.891 63.100 0.133 0.000 0.763 434 P CB 0.736 32.483 31.700 0.077 0.000 0.807 435 G N 1.672 110.557 108.800 0.143 0.000 2.199 435 G HA2 -0.261 3.705 3.960 0.011 0.000 0.254 435 G HA3 -0.261 3.705 3.960 0.011 0.000 0.254 435 G C -0.007 174.986 174.900 0.154 0.000 0.982 435 G CA -0.328 44.842 45.100 0.117 0.000 0.632 435 G HN 0.563 nan 8.290 nan 0.000 0.529 436 W N 3.145 124.485 121.300 0.067 0.000 2.435 436 W HA 0.434 5.100 4.660 0.011 0.000 0.337 436 W C 0.588 177.138 176.519 0.052 0.000 1.300 436 W CA 0.766 58.151 57.345 0.067 0.000 1.298 436 W CB 0.356 29.902 29.460 0.144 0.000 1.217 436 W HN 0.204 nan 8.180 nan 0.000 0.565 437 K N 7.039 127.032 120.400 -0.678 0.000 2.318 437 K HA 0.292 4.619 4.320 0.011 0.000 0.249 437 K C -0.850 174.916 176.600 -1.390 0.000 0.942 437 K CA -1.337 54.547 56.287 -0.671 0.000 0.808 437 K CB 1.704 33.998 32.500 -0.344 0.000 1.189 437 K HN 0.286 nan 8.250 nan 0.000 0.428 438 F N 2.685 122.023 119.950 -1.020 0.000 2.608 438 F HA -0.009 4.523 4.527 0.009 0.000 0.380 438 F C 0.026 175.570 175.800 -0.426 0.000 1.083 438 F CA 0.259 57.870 58.000 -0.650 0.000 1.266 438 F CB 0.396 39.329 39.000 -0.112 0.000 1.076 438 F HN 0.397 nan 8.300 nan 0.000 0.574 439 D N 6.471 126.282 120.400 -0.982 0.000 2.471 439 D HA 0.165 4.812 4.640 0.011 0.000 0.245 439 D C 0.971 176.648 176.300 -1.038 0.000 1.116 439 D CA -0.589 52.892 54.000 -0.865 0.000 0.853 439 D CB 1.075 41.586 40.800 -0.482 0.000 1.123 439 D HN 0.784 nan 8.370 nan 0.000 0.540 440 R N 2.864 122.684 120.500 -1.133 0.000 2.200 440 R HA -0.042 4.304 4.340 0.011 0.000 0.234 440 R C 0.547 176.707 176.300 -0.234 0.000 1.127 440 R CA 0.867 56.575 56.100 -0.652 0.000 0.989 440 R CB 0.111 30.252 30.300 -0.265 0.000 0.869 440 R HN 0.060 nan 8.270 nan 0.000 0.459 441 K N 0.568 120.840 120.400 -0.212 0.000 2.455 441 K HA 0.206 4.532 4.320 0.011 0.000 0.206 441 K C -0.345 176.229 176.600 -0.043 0.000 1.027 441 K CA -0.132 56.109 56.287 -0.077 0.000 1.113 441 K CB 0.803 33.269 32.500 -0.057 0.000 0.850 441 K HN 0.104 nan 8.250 nan 0.000 0.503 442 R N 1.364 121.814 120.500 -0.085 0.000 2.533 442 R HA 0.273 4.619 4.340 0.011 0.000 0.288 442 R C -2.885 173.428 176.300 0.022 0.000 1.039 442 R CA -1.768 54.315 56.100 -0.029 0.000 0.909 442 R CB 1.988 32.232 30.300 -0.093 0.000 1.195 442 R HN -0.169 nan 8.270 nan 0.000 0.438 443 P HA -0.041 nan 4.420 nan 0.000 0.267 443 P C -0.618 176.752 177.300 0.118 0.000 1.201 443 P CA 0.192 63.361 63.100 0.115 0.000 0.775 443 P CB 0.654 32.436 31.700 0.138 0.000 0.854 447 R N 2.607 123.003 120.500 -0.174 0.000 2.621 447 R HA 0.847 5.194 4.340 0.011 0.000 0.284 447 R C -0.784 175.375 176.300 -0.235 0.000 0.998 447 R CA -0.478 55.421 56.100 -0.336 0.000 0.895 447 R CB 2.771 32.590 30.300 -0.802 0.000 1.195 447 R HN 0.692 nan 8.270 nan 0.000 0.450 448 E N 0.000 120.094 120.200 -0.177 0.000 2.725 448 E HA 0.000 4.357 4.350 0.011 0.000 0.291 448 E CA 0.000 56.337 56.400 -0.104 0.000 0.976 448 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 448 E HN 0.000 nan 8.360 nan 0.000 0.440