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 3qlj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGVVDGRVVI VTGAGGGIGR AHALAFAAEG ARVVVNDIGV GLDGSPASGG DATA SEQUENCE SAAQSVVDEI TAAGGEAVAD GSNVADWDQA AGLIQTAVET FGGLDVLVNN DATA SEQUENCE AGIVRDRMIA NTSEEEFDAV IAVHLKGHFA TMRHAAAYWR GLSKAGKAVD DATA SEQUENCE GRIINTSSGA GLQGSVGQGN YSAAKAGIAT LTLVGAAEMG RYGVTVNAIA DATA SEQUENCE PSARTRXXXX XXXXXXXXXX XXFDAMAPEN VSPLVVWLGS AEARDVTGKV DATA SEQUENCE FEVEGGKIRV AEGWAHGPQI DKGARWDPAE LGPVVADLLG KARPPVPVYG DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 G N 0.920 109.720 108.800 0.000 0.000 2.554 2 G HA2 0.467 4.427 3.960 0.001 0.000 0.238 2 G HA3 0.467 4.427 3.960 0.001 0.000 0.238 2 G C 1.143 176.044 174.900 0.001 0.000 1.259 2 G CA 0.399 45.500 45.100 0.001 0.000 0.843 2 G HN 1.853 nan 8.290 nan 0.000 0.582 3 V N 1.159 121.074 119.914 0.001 0.000 2.392 3 V HA -0.160 3.961 4.120 0.001 0.000 0.249 3 V C 2.203 178.286 176.094 -0.018 0.000 1.059 3 V CA 2.127 64.425 62.300 -0.002 0.000 1.051 3 V CB -0.292 31.539 31.823 0.012 0.000 0.658 3 V HN 0.756 nan 8.190 nan 0.000 0.455 4 V N -2.708 117.209 119.914 0.006 0.000 2.940 4 V HA 0.375 4.495 4.120 0.001 0.000 0.366 4 V C 0.287 176.397 176.094 0.027 0.000 1.353 4 V CA -0.745 61.576 62.300 0.035 0.000 1.232 4 V CB 0.003 31.916 31.823 0.151 0.000 1.278 4 V HN 0.360 nan 8.190 nan 0.000 0.546 5 D N 2.048 122.451 120.400 0.004 0.000 2.531 5 D HA 0.210 4.850 4.640 0.001 0.000 0.239 5 D C 1.515 177.806 176.300 -0.014 0.000 1.144 5 D CA 2.385 56.382 54.000 -0.005 0.000 0.869 5 D CB 1.075 41.871 40.800 -0.007 0.000 1.160 5 D HN 0.747 nan 8.370 nan 0.000 0.484 6 G N 4.451 113.233 108.800 -0.030 0.000 2.267 6 G HA2 -0.308 3.652 3.960 0.001 0.000 0.257 6 G HA3 -0.308 3.652 3.960 0.001 0.000 0.257 6 G C 0.632 175.503 174.900 -0.048 0.000 0.998 6 G CA 0.150 45.224 45.100 -0.042 0.000 0.620 6 G HN 0.625 nan 8.290 nan 0.000 0.529 7 R N 0.328 120.810 120.500 -0.031 0.000 2.570 7 R HA 0.349 4.689 4.340 0.001 0.000 0.277 7 R C 0.090 176.346 176.300 -0.075 0.000 1.039 7 R CA 0.091 56.176 56.100 -0.025 0.000 1.065 7 R CB 1.025 31.327 30.300 0.002 0.000 0.964 7 R HN 0.138 nan 8.270 nan 0.000 0.428 8 V N 4.470 124.354 119.914 -0.051 0.000 2.407 8 V HA 0.258 4.379 4.120 0.001 0.000 0.278 8 V C 0.165 176.212 176.094 -0.079 0.000 1.037 8 V CA -0.426 61.825 62.300 -0.082 0.000 0.900 8 V CB 1.636 33.478 31.823 0.031 0.000 0.983 8 V HN 0.430 nan 8.190 nan 0.000 0.459 9 V N 6.334 126.150 119.914 -0.165 0.000 2.709 9 V HA 0.539 4.659 4.120 0.001 0.000 0.308 9 V C -0.372 175.604 176.094 -0.197 0.000 1.062 9 V CA -0.570 61.562 62.300 -0.280 0.000 0.901 9 V CB 2.204 33.624 31.823 -0.671 0.000 1.003 9 V HN 0.670 nan 8.190 nan 0.000 0.425 10 I N 3.756 124.222 120.570 -0.173 0.000 2.377 10 I HA 0.534 4.704 4.170 0.001 0.000 0.293 10 I C -0.712 175.327 176.117 -0.131 0.000 0.987 10 I CA -0.703 60.527 61.300 -0.117 0.000 1.185 10 I CB 1.975 39.914 38.000 -0.103 0.000 1.341 10 I HN 0.305 nan 8.210 nan 0.000 0.455 11 V N 4.458 124.330 119.914 -0.070 0.000 2.409 11 V HA 0.377 4.497 4.120 0.001 0.000 0.291 11 V C 0.254 176.350 176.094 0.005 0.000 1.020 11 V CA -0.686 61.610 62.300 -0.007 0.000 0.848 11 V CB 1.706 33.575 31.823 0.076 0.000 0.990 11 V HN 0.834 nan 8.190 nan 0.000 0.430 12 T N 0.601 115.156 114.554 0.001 0.000 2.909 12 T HA 0.573 4.924 4.350 0.001 0.000 0.286 12 T C 0.968 175.681 174.700 0.022 0.000 1.002 12 T CA 0.296 62.392 62.100 -0.007 0.000 1.074 12 T CB 1.399 70.244 68.868 -0.039 0.000 0.984 12 T HN 1.985 nan 8.240 nan 0.000 0.495 13 G N 1.013 109.820 108.800 0.011 0.000 2.295 13 G HA2 -0.032 3.928 3.960 0.001 0.000 0.287 13 G HA3 -0.032 3.928 3.960 0.001 0.000 0.287 13 G C 0.626 175.542 174.900 0.026 0.000 1.055 13 G CA 0.001 45.111 45.100 0.016 0.000 0.922 13 G HN 1.565 nan 8.290 nan 0.000 0.503 14 A N -0.507 122.330 122.820 0.028 0.000 2.337 14 A HA 0.615 4.935 4.320 0.001 0.000 0.227 14 A C 2.215 179.815 177.584 0.026 0.000 1.259 14 A CA 1.456 53.516 52.037 0.039 0.000 0.870 14 A CB -0.006 19.027 19.000 0.055 0.000 0.927 14 A HN 1.425 nan 8.150 nan 0.000 0.497 15 G N -0.639 108.171 108.800 0.016 0.000 2.572 15 G HA2 0.393 4.354 3.960 0.001 0.000 0.216 15 G HA3 0.393 4.354 3.960 0.001 0.000 0.216 15 G C 0.665 175.569 174.900 0.007 0.000 1.133 15 G CA 0.824 45.931 45.100 0.011 0.000 0.791 15 G HN 0.933 nan 8.290 nan 0.000 0.538 16 G N -2.916 105.886 108.800 0.002 0.000 2.649 16 G HA2 0.599 4.559 3.960 0.001 0.000 0.290 16 G HA3 0.599 4.559 3.960 0.001 0.000 0.290 16 G C 0.397 175.286 174.900 -0.017 0.000 1.426 16 G CA 0.191 45.288 45.100 -0.005 0.000 0.794 16 G HN 1.208 nan 8.290 nan 0.000 0.483 17 G N -0.551 108.235 108.800 -0.024 0.000 2.594 17 G HA2 -0.265 3.696 3.960 0.001 0.000 0.297 17 G HA3 -0.265 3.696 3.960 0.001 0.000 0.297 17 G C 1.317 176.170 174.900 -0.078 0.000 1.273 17 G CA 0.798 45.874 45.100 -0.039 0.000 0.974 17 G HN 1.261 nan 8.290 nan 0.000 0.552 18 I N 1.685 122.187 120.570 -0.112 0.000 2.286 18 I HA -0.040 4.131 4.170 0.001 0.000 0.248 18 I C 3.069 178.933 176.117 -0.422 0.000 1.115 18 I CA 1.718 62.860 61.300 -0.262 0.000 1.392 18 I CB -0.787 37.072 38.000 -0.235 0.000 1.065 18 I HN 0.629 nan 8.210 nan 0.000 0.418 19 G N 0.941 109.629 108.800 -0.186 0.000 2.440 19 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 19 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 19 G C 1.778 176.677 174.900 -0.001 0.000 1.154 19 G CA 0.848 45.917 45.100 -0.051 0.000 0.767 19 G HN 0.314 nan 8.290 nan 0.000 0.552 20 R N 0.618 121.106 120.500 -0.020 0.000 2.073 20 R HA -0.001 4.340 4.340 0.001 0.000 0.234 20 R C 2.865 179.177 176.300 0.020 0.000 1.134 20 R CA 1.653 57.760 56.100 0.011 0.000 0.952 20 R CB -0.515 29.785 30.300 0.000 0.000 0.850 20 R HN 0.259 nan 8.270 nan 0.000 0.433 21 A N 0.990 123.787 122.820 -0.039 0.000 1.892 21 A HA -0.237 4.083 4.320 0.001 0.000 0.218 21 A C 1.937 179.574 177.584 0.088 0.000 1.188 21 A CA 1.865 53.892 52.037 -0.015 0.000 0.631 21 A CB -0.976 17.978 19.000 -0.075 0.000 0.822 21 A HN 0.505 nan 8.150 nan 0.000 0.447 22 H N -0.144 118.986 119.070 0.099 0.000 2.265 22 H HA -0.095 4.462 4.556 0.001 0.000 0.295 22 H C 2.612 178.103 175.328 0.271 0.000 1.084 22 H CA 1.455 57.611 56.048 0.180 0.000 1.261 22 H CB -1.123 28.780 29.762 0.235 0.000 1.360 22 H HN 0.506 nan 8.280 nan 0.000 0.487 23 A N 1.106 124.127 122.820 0.335 0.000 1.884 23 A HA -0.184 4.137 4.320 0.001 0.000 0.219 23 A C 2.792 180.495 177.584 0.200 0.000 1.197 23 A CA 1.972 54.152 52.037 0.238 0.000 0.637 23 A CB -1.116 17.965 19.000 0.135 0.000 0.827 23 A HN 0.335 nan 8.150 nan 0.000 0.450 24 L N -1.045 120.261 121.223 0.137 0.000 2.083 24 L HA -0.172 4.169 4.340 0.001 0.000 0.209 24 L C 3.067 179.989 176.870 0.087 0.000 1.083 24 L CA 1.009 55.905 54.840 0.092 0.000 0.752 24 L CB -0.549 41.546 42.059 0.060 0.000 0.899 24 L HN 0.454 nan 8.230 nan 0.000 0.433 25 A N -0.282 122.592 122.820 0.089 0.000 1.898 25 A HA -0.168 4.152 4.320 0.001 0.000 0.216 25 A C 2.081 179.643 177.584 -0.037 0.000 1.181 25 A CA 1.263 53.301 52.037 0.002 0.000 0.620 25 A CB -0.739 18.233 19.000 -0.045 0.000 0.819 25 A HN 0.284 nan 8.150 nan 0.000 0.442 26 F N 0.188 120.158 119.950 0.034 0.000 2.102 26 F HA -0.121 4.406 4.527 0.001 0.000 0.298 26 F C 2.821 178.614 175.800 -0.013 0.000 1.105 26 F CA 1.183 59.186 58.000 0.004 0.000 1.239 26 F CB -0.259 38.740 39.000 -0.002 0.000 0.991 26 F HN 0.269 nan 8.300 nan 0.000 0.474 27 A N -0.007 122.918 122.820 0.176 0.000 1.902 27 A HA -0.137 4.184 4.320 0.001 0.000 0.217 27 A C 2.345 179.957 177.584 0.047 0.000 1.181 27 A CA 1.713 53.798 52.037 0.080 0.000 0.623 27 A CB -1.331 17.706 19.000 0.062 0.000 0.818 27 A HN 0.326 nan 8.150 nan 0.000 0.443 28 A N -0.731 122.113 122.820 0.040 0.000 1.978 28 A HA -0.108 4.212 4.320 0.001 0.000 0.220 28 A C 1.581 179.170 177.584 0.009 0.000 1.170 28 A CA 1.551 53.599 52.037 0.018 0.000 0.636 28 A CB -0.231 18.775 19.000 0.010 0.000 0.810 28 A HN 0.415 nan 8.150 nan 0.000 0.448 29 E N -1.223 118.983 120.200 0.009 0.000 2.394 29 E HA 0.289 4.639 4.350 0.001 0.000 0.191 29 E C 0.962 177.573 176.600 0.019 0.000 1.044 29 E CA 0.498 56.900 56.400 0.003 0.000 0.939 29 E CB -0.159 29.526 29.700 -0.026 0.000 1.089 29 E HN 0.744 nan 8.360 nan 0.000 0.456 30 G N 0.938 109.750 108.800 0.020 0.000 2.175 30 G HA2 -0.285 3.676 3.960 0.001 0.000 0.244 30 G HA3 -0.285 3.676 3.960 0.001 0.000 0.244 30 G C 0.546 175.440 174.900 -0.009 0.000 0.982 30 G CA 0.072 45.174 45.100 0.003 0.000 0.641 30 G HN 0.497 nan 8.290 nan 0.000 0.527 31 A N 0.074 122.909 122.820 0.025 0.000 2.371 31 A HA 0.743 5.064 4.320 0.001 0.000 0.257 31 A C 0.703 178.210 177.584 -0.129 0.000 1.089 31 A CA -0.036 51.991 52.037 -0.016 0.000 0.794 31 A CB 0.341 19.400 19.000 0.100 0.000 1.029 31 A HN 0.486 nan 8.150 nan 0.000 0.488 32 R N 0.766 121.088 120.500 -0.297 0.000 2.254 32 R HA 0.477 4.818 4.340 0.001 0.000 0.318 32 R C -1.215 174.795 176.300 -0.483 0.000 1.031 32 R CA -0.339 55.401 56.100 -0.599 0.000 0.905 32 R CB 1.287 30.858 30.300 -1.216 0.000 1.050 32 R HN 0.441 nan 8.270 nan 0.000 0.456 33 V N 4.171 123.933 119.914 -0.254 0.000 2.448 33 V HA 0.256 4.377 4.120 0.001 0.000 0.295 33 V C -0.083 176.087 176.094 0.126 0.000 1.025 33 V CA -0.906 61.363 62.300 -0.051 0.000 0.859 33 V CB 2.001 33.823 31.823 -0.001 0.000 0.988 33 V HN 0.453 nan 8.190 nan 0.000 0.431 34 V N 5.605 125.587 119.914 0.114 0.000 2.368 34 V HA 0.252 4.372 4.120 0.001 0.000 0.266 34 V C 0.130 176.246 176.094 0.037 0.000 1.045 34 V CA -0.462 61.901 62.300 0.106 0.000 0.899 34 V CB 1.462 33.319 31.823 0.056 0.000 1.006 34 V HN 0.626 nan 8.190 nan 0.000 0.470 35 V N 6.094 126.034 119.914 0.043 0.000 2.339 35 V HA 0.210 4.331 4.120 0.001 0.000 0.261 35 V C 0.596 176.696 176.094 0.010 0.000 1.058 35 V CA -0.309 62.009 62.300 0.029 0.000 0.897 35 V CB 0.578 32.424 31.823 0.038 0.000 1.052 35 V HN 0.915 nan 8.190 nan 0.000 0.480 36 N N 4.628 123.328 118.700 -0.000 0.000 2.426 36 N HA 0.244 4.984 4.740 0.001 0.000 0.275 36 N C -1.359 174.149 175.510 -0.004 0.000 1.019 36 N CA -0.166 52.877 53.050 -0.012 0.000 0.941 36 N CB 1.423 39.893 38.487 -0.029 0.000 1.123 36 N HN 0.728 nan 8.380 nan 0.000 0.486 37 D N 3.767 124.163 120.400 -0.006 0.000 2.878 37 D HA 0.102 4.742 4.640 0.001 0.000 0.211 37 D C 1.056 177.353 176.300 -0.006 0.000 1.271 37 D CA -0.425 53.574 54.000 -0.003 0.000 0.845 37 D CB 1.516 42.318 40.800 0.003 0.000 1.679 37 D HN 0.616 nan 8.370 nan 0.000 0.536 38 I N 0.208 120.775 120.570 -0.005 0.000 3.428 38 I HA 0.292 4.463 4.170 0.001 0.000 0.286 38 I C 1.077 177.193 176.117 -0.003 0.000 1.287 38 I CA -0.056 61.241 61.300 -0.005 0.000 1.396 38 I CB -0.076 37.922 38.000 -0.003 0.000 1.062 38 I HN 0.238 nan 8.210 nan 0.000 0.471 39 G N 2.731 111.531 108.800 -0.001 0.000 2.305 39 G HA2 0.316 4.277 3.960 0.001 0.000 0.243 39 G HA3 0.316 4.277 3.960 0.001 0.000 0.243 39 G C 0.202 175.101 174.900 -0.001 0.000 1.288 39 G CA 0.140 45.240 45.100 -0.000 0.000 0.901 39 G HN 0.380 nan 8.290 nan 0.000 0.516 40 V N 2.026 121.940 119.914 -0.001 0.000 2.775 40 V HA 0.792 4.912 4.120 0.001 0.000 0.299 40 V C 1.000 177.093 176.094 -0.001 0.000 1.062 40 V CA -0.099 62.200 62.300 -0.002 0.000 1.063 40 V CB 0.892 32.715 31.823 -0.001 0.000 0.994 40 V HN 0.872 nan 8.190 nan 0.000 0.483 41 G N 1.730 110.529 108.800 -0.002 0.000 2.509 41 G HA2 0.388 4.348 3.960 0.001 0.000 0.269 41 G HA3 0.388 4.348 3.960 0.001 0.000 0.269 41 G C 0.521 175.420 174.900 -0.002 0.000 1.416 41 G CA -0.614 44.485 45.100 -0.002 0.000 1.052 41 G HN 0.841 nan 8.290 nan 0.000 0.542 42 L N 0.105 121.327 121.223 -0.002 0.000 2.141 42 L HA -0.003 4.338 4.340 0.001 0.000 0.209 42 L C 2.399 179.268 176.870 -0.002 0.000 1.094 42 L CA 1.439 56.278 54.840 -0.001 0.000 0.763 42 L CB -0.364 41.694 42.059 -0.001 0.000 0.908 42 L HN 0.646 nan 8.230 nan 0.000 0.437 43 D N -0.243 120.155 120.400 -0.003 0.000 2.363 43 D HA -0.033 4.608 4.640 0.001 0.000 0.226 43 D C 1.508 177.806 176.300 -0.003 0.000 1.020 43 D CA 0.890 54.888 54.000 -0.003 0.000 0.892 43 D CB 0.022 40.819 40.800 -0.005 0.000 0.900 43 D HN 0.291 nan 8.370 nan 0.000 0.531 44 G N -0.266 108.533 108.800 -0.003 0.000 2.175 44 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 44 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 44 G C 0.279 175.177 174.900 -0.002 0.000 0.982 44 G CA 0.411 45.510 45.100 -0.002 0.000 0.641 44 G HN 0.904 nan 8.290 nan 0.000 0.527 45 S N 0.480 116.177 115.700 -0.004 0.000 2.608 45 S HA 0.816 5.287 4.470 0.001 0.000 0.291 45 S C -2.458 172.138 174.600 -0.006 0.000 1.146 45 S CA -1.476 56.721 58.200 -0.006 0.000 1.043 45 S CB 2.950 66.145 63.200 -0.008 0.000 1.037 45 S HN 0.200 nan 8.310 nan 0.000 0.520 46 P HA 0.263 nan 4.420 nan 0.000 0.267 46 P C 0.353 177.646 177.300 -0.010 0.000 1.205 46 P CA 0.873 63.969 63.100 -0.008 0.000 0.765 46 P CB 0.614 32.308 31.700 -0.009 0.000 0.828 47 A N 1.682 124.497 122.820 -0.008 0.000 2.925 47 A HA -0.157 4.164 4.320 0.001 0.000 0.265 47 A C 0.830 178.408 177.584 -0.009 0.000 1.419 47 A CA 1.145 53.177 52.037 -0.008 0.000 0.807 47 A CB -2.728 16.265 19.000 -0.012 0.000 1.043 47 A HN 0.709 nan 8.150 nan 0.000 0.600 48 S N -0.701 114.994 115.700 -0.008 0.000 2.607 48 S HA 0.687 5.158 4.470 0.001 0.000 0.272 48 S C 0.984 175.581 174.600 -0.005 0.000 1.166 48 S CA -0.154 58.041 58.200 -0.008 0.000 1.021 48 S CB 0.303 63.498 63.200 -0.009 0.000 1.113 48 S HN 1.998 nan 8.310 nan 0.000 0.531 49 G N -1.060 107.737 108.800 -0.005 0.000 2.353 49 G HA2 0.427 4.388 3.960 0.001 0.000 0.239 49 G HA3 0.427 4.388 3.960 0.001 0.000 0.239 49 G C 1.106 176.006 174.900 -0.001 0.000 1.295 49 G CA -0.108 44.991 45.100 -0.003 0.000 0.884 49 G HN 1.998 nan 8.290 nan 0.000 0.537 50 G N 0.777 109.577 108.800 0.001 0.000 2.179 50 G HA2 -0.195 3.765 3.960 0.001 0.000 0.260 50 G HA3 -0.195 3.765 3.960 0.001 0.000 0.260 50 G C 0.894 175.795 174.900 0.001 0.000 0.977 50 G CA 1.108 46.209 45.100 0.001 0.000 0.641 50 G HN 1.921 nan 8.290 nan 0.000 0.533 51 S N -0.281 115.419 115.700 0.001 0.000 2.624 51 S HA 0.762 5.233 4.470 0.001 0.000 0.263 51 S C 1.781 176.383 174.600 0.003 0.000 1.287 51 S CA 0.430 58.631 58.200 0.001 0.000 0.990 51 S CB 1.668 64.868 63.200 -0.000 0.000 0.950 51 S HN 1.623 nan 8.310 nan 0.000 0.561 52 A N 1.263 124.085 122.820 0.003 0.000 1.898 52 A HA 0.193 4.513 4.320 0.001 0.000 0.216 52 A C 2.417 180.006 177.584 0.008 0.000 1.181 52 A CA 1.722 53.762 52.037 0.005 0.000 0.620 52 A CB -1.763 17.240 19.000 0.004 0.000 0.819 52 A HN 1.331 nan 8.150 nan 0.000 0.442 53 A N -0.845 121.980 122.820 0.007 0.000 1.865 53 A HA -0.263 4.057 4.320 0.001 0.000 0.217 53 A C 2.184 179.777 177.584 0.014 0.000 1.191 53 A CA 2.332 54.375 52.037 0.011 0.000 0.623 53 A CB -0.626 18.377 19.000 0.005 0.000 0.826 53 A HN 0.522 nan 8.150 nan 0.000 0.444 54 Q N -0.059 119.747 119.800 0.010 0.000 2.119 54 Q HA -0.109 4.232 4.340 0.001 0.000 0.201 54 Q C 2.264 178.273 176.000 0.014 0.000 0.972 54 Q CA 2.006 57.815 55.803 0.011 0.000 0.847 54 Q CB -0.644 28.098 28.738 0.006 0.000 0.903 54 Q HN 0.564 nan 8.270 nan 0.000 0.433 55 S N -1.317 114.390 115.700 0.012 0.000 2.365 55 S HA -0.153 4.317 4.470 0.001 0.000 0.225 55 S C 1.814 176.425 174.600 0.017 0.000 1.039 55 S CA 1.561 59.768 58.200 0.012 0.000 1.033 55 S CB -0.422 62.783 63.200 0.010 0.000 0.887 55 S HN 0.314 nan 8.310 nan 0.000 0.447 56 V N 1.202 121.128 119.914 0.020 0.000 2.427 56 V HA -0.093 4.028 4.120 0.001 0.000 0.248 56 V C 2.434 178.547 176.094 0.032 0.000 1.051 56 V CA 1.587 63.903 62.300 0.026 0.000 1.048 56 V CB -0.620 31.221 31.823 0.030 0.000 0.666 56 V HN 0.414 nan 8.190 nan 0.000 0.456 57 V N 0.313 120.246 119.914 0.033 0.000 2.332 57 V HA -0.278 3.843 4.120 0.001 0.000 0.248 57 V C 2.270 178.385 176.094 0.035 0.000 1.055 57 V CA 2.234 64.558 62.300 0.040 0.000 1.038 57 V CB -0.689 31.158 31.823 0.040 0.000 0.651 57 V HN 0.566 nan 8.190 nan 0.000 0.450 58 D N -0.320 120.096 120.400 0.027 0.000 2.144 58 D HA -0.146 4.495 4.640 0.001 0.000 0.199 58 D C 2.234 178.547 176.300 0.023 0.000 0.984 58 D CA 1.101 55.114 54.000 0.023 0.000 0.834 58 D CB -0.144 40.666 40.800 0.017 0.000 0.955 58 D HN 0.568 nan 8.370 nan 0.000 0.465 59 E N 0.133 120.347 120.200 0.024 0.000 2.077 59 E HA -0.108 4.243 4.350 0.001 0.000 0.193 59 E C 2.343 178.959 176.600 0.026 0.000 0.989 59 E CA 0.455 56.869 56.400 0.023 0.000 0.800 59 E CB 0.002 29.716 29.700 0.024 0.000 0.746 59 E HN 0.310 nan 8.360 nan 0.000 0.452 60 I N 1.036 121.625 120.570 0.032 0.000 2.142 60 I HA -0.262 3.908 4.170 0.001 0.000 0.240 60 I C 2.460 178.594 176.117 0.029 0.000 1.078 60 I CA 1.264 62.585 61.300 0.034 0.000 1.343 60 I CB -0.436 37.589 38.000 0.042 0.000 1.046 60 I HN 0.093 nan 8.210 nan 0.000 0.405 61 T N 0.796 115.369 114.554 0.031 0.000 2.720 61 T HA -0.199 4.152 4.350 0.001 0.000 0.268 61 T C 1.947 176.660 174.700 0.022 0.000 1.037 61 T CA 1.555 63.673 62.100 0.029 0.000 1.144 61 T CB -0.358 68.528 68.868 0.031 0.000 0.864 61 T HN 0.494 nan 8.240 nan 0.000 0.444 62 A N 0.976 123.808 122.820 0.020 0.000 2.066 62 A HA 0.410 4.731 4.320 0.001 0.000 0.218 62 A C 2.360 179.953 177.584 0.015 0.000 1.157 62 A CA 1.229 53.275 52.037 0.016 0.000 0.670 62 A CB -0.587 18.422 19.000 0.015 0.000 0.804 62 A HN 0.493 nan 8.150 nan 0.000 0.453 63 A N -1.545 121.285 122.820 0.017 0.000 2.251 63 A HA 0.429 4.749 4.320 0.001 0.000 0.209 63 A C 1.581 179.173 177.584 0.014 0.000 1.187 63 A CA 1.030 53.076 52.037 0.015 0.000 0.823 63 A CB -0.854 18.156 19.000 0.017 0.000 0.846 63 A HN 1.803 nan 8.150 nan 0.000 0.486 64 G N -1.808 107.001 108.800 0.015 0.000 2.142 64 G HA2 0.039 3.999 3.960 0.001 0.000 0.225 64 G HA3 0.039 3.999 3.960 0.001 0.000 0.225 64 G C 0.564 175.471 174.900 0.011 0.000 1.015 64 G CA 0.282 45.390 45.100 0.013 0.000 0.716 64 G HN 1.288 nan 8.290 nan 0.000 0.508 65 G N -1.195 107.613 108.800 0.014 0.000 2.642 65 G HA2 0.677 4.637 3.960 0.001 0.000 0.291 65 G HA3 0.677 4.637 3.960 0.001 0.000 0.291 65 G C -0.618 174.289 174.900 0.012 0.000 1.345 65 G CA -0.443 44.661 45.100 0.006 0.000 1.043 65 G HN 0.283 nan 8.290 nan 0.000 0.528 66 E N -0.774 119.419 120.200 -0.011 0.000 2.199 66 E HA 0.568 4.919 4.350 0.001 0.000 0.265 66 E C -0.838 175.778 176.600 0.027 0.000 0.882 66 E CA -0.593 55.818 56.400 0.018 0.000 0.759 66 E CB 1.980 31.660 29.700 -0.033 0.000 1.148 66 E HN 0.670 nan 8.360 nan 0.000 0.412 67 A N 2.509 125.432 122.820 0.173 0.000 2.604 67 A HA 0.636 4.956 4.320 0.001 0.000 0.295 67 A C -1.745 175.989 177.584 0.251 0.000 1.067 67 A CA -0.549 51.619 52.037 0.219 0.000 0.683 67 A CB 1.966 21.029 19.000 0.104 0.000 1.281 67 A HN 0.358 nan 8.150 nan 0.000 0.407 68 V N 0.731 120.780 119.914 0.226 0.000 2.789 68 V HA 0.792 4.913 4.120 0.001 0.000 0.311 68 V C 0.228 176.346 176.094 0.040 0.000 1.073 68 V CA 0.041 62.385 62.300 0.073 0.000 0.921 68 V CB 1.816 33.600 31.823 -0.064 0.000 1.009 68 V HN 1.954 nan 8.190 nan 0.000 0.426 69 A N 4.386 127.211 122.820 0.008 0.000 2.327 69 A HA 0.682 5.003 4.320 0.001 0.000 0.283 69 A C -0.430 177.140 177.584 -0.023 0.000 1.127 69 A CA -0.235 51.802 52.037 -0.001 0.000 0.810 69 A CB 0.539 19.539 19.000 -0.001 0.000 1.066 69 A HN 0.880 nan 8.150 nan 0.000 0.492 70 D N 1.517 121.904 120.400 -0.023 0.000 2.879 70 D HA 0.416 5.057 4.640 0.001 0.000 0.236 70 D C 0.407 176.688 176.300 -0.031 0.000 1.171 70 D CA 0.004 53.981 54.000 -0.038 0.000 0.868 70 D CB 2.014 42.783 40.800 -0.051 0.000 1.598 70 D HN 0.504 nan 8.370 nan 0.000 0.497 71 G N 1.580 110.360 108.800 -0.033 0.000 3.233 71 G HA2 0.069 4.030 3.960 0.001 0.000 0.234 71 G HA3 0.069 4.030 3.960 0.001 0.000 0.234 71 G C 0.324 175.209 174.900 -0.025 0.000 1.137 71 G CA -0.126 44.960 45.100 -0.025 0.000 0.763 71 G HN 0.369 nan 8.290 nan 0.000 0.549 72 S N 0.989 116.668 115.700 -0.035 0.000 2.549 72 S HA 0.074 4.545 4.470 0.001 0.000 0.286 72 S C 0.185 174.771 174.600 -0.023 0.000 1.314 72 S CA -0.342 57.837 58.200 -0.036 0.000 1.062 72 S CB 1.040 64.207 63.200 -0.056 0.000 0.865 72 S HN 0.347 nan 8.310 nan 0.000 0.498 73 N N 2.381 121.075 118.700 -0.011 0.000 2.415 73 N HA 0.094 4.834 4.740 0.001 0.000 0.246 73 N C 0.931 176.446 175.510 0.009 0.000 1.078 73 N CA -0.596 52.455 53.050 0.002 0.000 0.942 73 N CB 0.913 39.408 38.487 0.013 0.000 1.140 73 N HN 0.442 nan 8.380 nan 0.000 0.501 74 V N 2.245 122.160 119.914 0.002 0.000 2.913 74 V HA -0.010 4.110 4.120 0.001 0.000 0.260 74 V C 1.835 177.958 176.094 0.049 0.000 1.098 74 V CA 1.615 63.917 62.300 0.003 0.000 1.121 74 V CB -1.129 30.683 31.823 -0.018 0.000 0.714 74 V HN 0.550 nan 8.190 nan 0.000 0.487 75 A N 0.280 123.139 122.820 0.064 0.000 2.067 75 A HA -0.096 4.225 4.320 0.001 0.000 0.219 75 A C 1.426 179.097 177.584 0.145 0.000 1.158 75 A CA 1.213 53.312 52.037 0.103 0.000 0.661 75 A CB -0.474 18.570 19.000 0.073 0.000 0.801 75 A HN 0.636 nan 8.150 nan 0.000 0.452 76 D N -1.016 119.455 120.400 0.119 0.000 2.316 76 D HA -0.006 4.634 4.640 0.001 0.000 0.245 76 D C 0.650 177.074 176.300 0.207 0.000 1.171 76 D CA -0.649 53.441 54.000 0.150 0.000 0.856 76 D CB 0.214 41.068 40.800 0.089 0.000 1.090 76 D HN 0.482 nan 8.370 nan 0.000 0.476 77 W N 4.094 125.441 121.300 0.078 0.000 2.335 77 W HA -0.212 4.448 4.660 0.001 0.000 0.311 77 W C 0.826 177.409 176.519 0.107 0.000 1.213 77 W CA 1.087 58.518 57.345 0.144 0.000 1.274 77 W CB 0.234 29.781 29.460 0.146 0.000 1.148 77 W HN 0.512 nan 8.180 nan 0.000 0.498 78 D N -0.361 120.203 120.400 0.273 0.000 2.144 78 D HA -0.187 4.454 4.640 0.001 0.000 0.200 78 D C 2.117 178.387 176.300 -0.051 0.000 0.978 78 D CA 1.406 55.454 54.000 0.080 0.000 0.833 78 D CB -0.641 40.215 40.800 0.092 0.000 0.961 78 D HN 0.388 nan 8.370 nan 0.000 0.470 79 Q N 0.227 120.020 119.800 -0.012 0.000 2.167 79 Q HA -0.026 4.314 4.340 0.001 0.000 0.202 79 Q C 2.167 178.106 176.000 -0.101 0.000 0.970 79 Q CA 1.174 56.947 55.803 -0.051 0.000 0.855 79 Q CB -0.040 28.688 28.738 -0.016 0.000 0.911 79 Q HN 0.213 nan 8.270 nan 0.000 0.438 80 A N 1.163 123.921 122.820 -0.103 0.000 1.898 80 A HA -0.110 4.210 4.320 0.001 0.000 0.216 80 A C 2.312 179.737 177.584 -0.264 0.000 1.181 80 A CA 1.493 53.449 52.037 -0.135 0.000 0.620 80 A CB -0.738 18.209 19.000 -0.089 0.000 0.819 80 A HN 0.390 nan 8.150 nan 0.000 0.442 81 A N -0.478 122.009 122.820 -0.555 0.000 1.940 81 A HA 0.077 4.397 4.320 0.001 0.000 0.219 81 A C 2.361 179.709 177.584 -0.395 0.000 1.176 81 A CA 1.976 53.514 52.037 -0.831 0.000 0.631 81 A CB -1.290 17.071 19.000 -1.065 0.000 0.814 81 A HN 0.742 nan 8.150 nan 0.000 0.446 82 G N -0.577 108.060 108.800 -0.272 0.000 2.448 82 G HA2 -0.022 3.939 3.960 0.001 0.000 0.218 82 G HA3 -0.022 3.939 3.960 0.001 0.000 0.218 82 G C 1.428 176.220 174.900 -0.180 0.000 1.135 82 G CA 1.013 45.999 45.100 -0.191 0.000 0.784 82 G HN 0.493 nan 8.290 nan 0.000 0.543 83 L N 0.870 121.987 121.223 -0.176 0.000 2.046 83 L HA 0.013 4.353 4.340 0.001 0.000 0.208 83 L C 2.467 179.219 176.870 -0.196 0.000 1.077 83 L CA 1.307 56.052 54.840 -0.158 0.000 0.747 83 L CB -0.354 41.626 42.059 -0.131 0.000 0.896 83 L HN 0.064 nan 8.230 nan 0.000 0.432 84 I N 0.190 120.614 120.570 -0.243 0.000 2.163 84 I HA -0.305 3.865 4.170 0.001 0.000 0.243 84 I C 2.967 178.876 176.117 -0.346 0.000 1.085 84 I CA 1.862 62.968 61.300 -0.323 0.000 1.347 84 I CB -2.087 35.699 38.000 -0.357 0.000 1.044 84 I HN 0.526 nan 8.210 nan 0.000 0.408 85 Q N 0.317 119.943 119.800 -0.289 0.000 2.124 85 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 85 Q C 2.295 178.165 176.000 -0.218 0.000 0.977 85 Q CA 2.299 57.950 55.803 -0.253 0.000 0.850 85 Q CB -1.769 26.853 28.738 -0.194 0.000 0.901 85 Q HN 0.556 nan 8.270 nan 0.000 0.429 86 T N 0.534 114.971 114.554 -0.195 0.000 2.720 86 T HA -0.019 4.331 4.350 0.001 0.000 0.268 86 T C 2.274 176.855 174.700 -0.199 0.000 1.037 86 T CA 1.737 63.729 62.100 -0.180 0.000 1.144 86 T CB -0.585 68.192 68.868 -0.151 0.000 0.864 86 T HN 0.784 nan 8.240 nan 0.000 0.444 87 A N 0.903 123.614 122.820 -0.182 0.000 1.883 87 A HA -0.078 4.243 4.320 0.001 0.000 0.217 87 A C 2.579 180.085 177.584 -0.130 0.000 1.186 87 A CA 1.638 53.604 52.037 -0.119 0.000 0.624 87 A CB -1.002 17.927 19.000 -0.119 0.000 0.822 87 A HN 0.374 nan 8.150 nan 0.000 0.444 88 V N -0.039 119.741 119.914 -0.223 0.000 2.427 88 V HA -0.223 3.897 4.120 0.001 0.000 0.248 88 V C 2.307 178.327 176.094 -0.124 0.000 1.051 88 V CA 2.177 64.359 62.300 -0.196 0.000 1.048 88 V CB -0.853 30.766 31.823 -0.340 0.000 0.666 88 V HN 0.635 nan 8.190 nan 0.000 0.456 89 E N -0.192 119.915 120.200 -0.155 0.000 2.158 89 E HA -0.111 4.240 4.350 0.001 0.000 0.191 89 E C 2.251 178.746 176.600 -0.176 0.000 0.982 89 E CA 1.511 57.830 56.400 -0.136 0.000 0.823 89 E CB -0.113 29.506 29.700 -0.135 0.000 0.766 89 E HN 0.569 nan 8.360 nan 0.000 0.468 90 T N -0.050 114.336 114.554 -0.280 0.000 2.852 90 T HA 0.009 4.360 4.350 0.001 0.000 0.256 90 T C 1.052 175.435 174.700 -0.528 0.000 1.038 90 T CA 0.825 62.624 62.100 -0.502 0.000 1.141 90 T CB -0.039 68.361 68.868 -0.779 0.000 0.869 90 T HN 0.109 nan 8.240 nan 0.000 0.439 91 F N 0.127 120.051 119.950 -0.043 0.000 2.661 91 F HA 0.451 4.979 4.527 0.001 0.000 0.306 91 F C 1.729 177.522 175.800 -0.012 0.000 1.094 91 F CA -0.322 57.663 58.000 -0.025 0.000 1.254 91 F CB 0.586 39.571 39.000 -0.024 0.000 1.040 91 F HN 0.297 nan 8.300 nan 0.000 0.562 92 G N 0.699 109.555 108.800 0.094 0.000 2.179 92 G HA2 0.002 3.963 3.960 0.001 0.000 0.260 92 G HA3 0.002 3.963 3.960 0.001 0.000 0.260 92 G C 0.371 175.335 174.900 0.106 0.000 0.977 92 G CA -0.150 44.998 45.100 0.079 0.000 0.641 92 G HN 0.930 nan 8.290 nan 0.000 0.533 93 G N -1.661 107.206 108.800 0.111 0.000 2.441 93 G HA2 0.645 4.606 3.960 0.001 0.000 0.294 93 G HA3 0.645 4.606 3.960 0.001 0.000 0.294 93 G C -2.054 172.912 174.900 0.110 0.000 1.393 93 G CA -0.014 45.182 45.100 0.161 0.000 0.796 93 G HN 1.390 nan 8.290 nan 0.000 0.494 94 L N 0.146 121.495 121.223 0.210 0.000 2.470 94 L HA 0.675 5.016 4.340 0.001 0.000 0.268 94 L C -0.384 176.771 176.870 0.475 0.000 0.964 94 L CA -0.559 54.394 54.840 0.188 0.000 0.839 94 L CB 2.024 44.026 42.059 -0.096 0.000 1.276 94 L HN 0.589 nan 8.230 nan 0.000 0.403 95 D N 3.076 123.666 120.400 0.318 0.000 2.431 95 D HA 0.213 4.854 4.640 0.001 0.000 0.227 95 D C -0.314 176.137 176.300 0.251 0.000 1.030 95 D CA 0.768 54.938 54.000 0.283 0.000 0.897 95 D CB 1.291 42.150 40.800 0.098 0.000 1.058 95 D HN 0.247 nan 8.370 nan 0.000 0.500 96 V N 1.928 121.946 119.914 0.174 0.000 2.686 96 V HA 0.333 4.453 4.120 0.001 0.000 0.306 96 V C -1.105 175.011 176.094 0.038 0.000 1.065 96 V CA -0.945 61.392 62.300 0.061 0.000 0.894 96 V CB 2.846 34.571 31.823 -0.163 0.000 1.004 96 V HN -0.049 nan 8.190 nan 0.000 0.424 97 L N 6.114 127.402 121.223 0.109 0.000 2.319 97 L HA 0.758 5.098 4.340 0.001 0.000 0.281 97 L C -0.753 176.101 176.870 -0.027 0.000 1.005 97 L CA -0.111 54.742 54.840 0.022 0.000 0.828 97 L CB 1.752 43.856 42.059 0.075 0.000 1.227 97 L HN 0.451 nan 8.230 nan 0.000 0.415 98 V N 5.387 125.253 119.914 -0.080 0.000 2.334 98 V HA 0.455 4.576 4.120 0.001 0.000 0.281 98 V C -0.153 175.906 176.094 -0.059 0.000 1.016 98 V CA -0.707 61.564 62.300 -0.048 0.000 0.832 98 V CB 1.129 32.931 31.823 -0.035 0.000 0.999 98 V HN 0.704 nan 8.190 nan 0.000 0.439 99 N N 3.858 122.483 118.700 -0.124 0.000 2.406 99 N HA 0.192 4.932 4.740 0.001 0.000 0.251 99 N C 0.588 176.051 175.510 -0.079 0.000 1.069 99 N CA 0.135 53.003 53.050 -0.303 0.000 0.947 99 N CB 1.308 39.234 38.487 -0.935 0.000 1.111 99 N HN 0.808 nan 8.380 nan 0.000 0.497 100 N N 1.282 120.006 118.700 0.039 0.000 2.266 100 N HA 0.096 4.836 4.740 0.001 0.000 0.217 100 N C -0.219 175.372 175.510 0.135 0.000 1.211 100 N CA -0.269 52.882 53.050 0.170 0.000 0.881 100 N CB 0.384 39.001 38.487 0.217 0.000 1.153 100 N HN 0.421 nan 8.380 nan 0.000 0.489 101 A N 0.176 123.034 122.820 0.062 0.000 2.546 101 A HA 0.532 4.853 4.320 0.001 0.000 0.243 101 A C 0.568 178.102 177.584 -0.083 0.000 1.063 101 A CA 0.777 52.817 52.037 0.005 0.000 0.757 101 A CB -0.458 18.532 19.000 -0.017 0.000 0.991 101 A HN 0.419 nan 8.150 nan 0.000 0.503 102 G N 0.665 109.387 108.800 -0.130 0.000 2.703 102 G HA2 0.611 4.571 3.960 0.001 0.000 0.294 102 G HA3 0.611 4.571 3.960 0.001 0.000 0.294 102 G C -0.863 173.979 174.900 -0.097 0.000 1.451 102 G CA -0.070 44.806 45.100 -0.372 0.000 0.869 102 G HN 1.564 nan 8.290 nan 0.000 0.516 103 I N -1.682 118.893 120.570 0.007 0.000 3.074 103 I HA 0.895 5.065 4.170 0.001 0.000 0.310 103 I C -0.647 175.654 176.117 0.307 0.000 1.153 103 I CA -1.543 59.842 61.300 0.141 0.000 0.993 103 I CB 2.377 40.417 38.000 0.066 0.000 1.237 103 I HN 0.604 nan 8.210 nan 0.000 0.443 104 V N 1.061 121.055 119.914 0.134 0.000 2.680 104 V HA 0.745 4.865 4.120 0.001 0.000 0.309 104 V C -0.523 175.596 176.094 0.042 0.000 1.052 104 V CA -0.555 61.780 62.300 0.059 0.000 0.908 104 V CB 1.804 33.549 31.823 -0.131 0.000 1.001 104 V HN 0.869 nan 8.190 nan 0.000 0.431 105 R N 1.931 122.459 120.500 0.047 0.000 2.718 105 R HA 0.379 4.720 4.340 0.001 0.000 0.266 105 R C -1.281 175.040 176.300 0.035 0.000 1.776 105 R CA -0.434 55.690 56.100 0.040 0.000 1.567 105 R CB 0.721 31.055 30.300 0.056 0.000 1.336 105 R HN 0.846 nan 8.270 nan 0.000 0.619 106 D N 2.001 122.406 120.400 0.008 0.000 2.389 106 D HA 0.285 4.926 4.640 0.001 0.000 0.247 106 D C 0.323 176.638 176.300 0.024 0.000 1.128 106 D CA 0.373 54.377 54.000 0.006 0.000 0.884 106 D CB 1.082 41.868 40.800 -0.024 0.000 1.194 106 D HN -0.022 nan 8.370 nan 0.000 0.441 107 R N 1.317 121.840 120.500 0.038 0.000 2.664 107 R HA 0.214 4.554 4.340 0.001 0.000 0.260 107 R C -0.399 175.930 176.300 0.048 0.000 1.062 107 R CA -0.733 55.392 56.100 0.042 0.000 0.902 107 R CB 1.017 31.349 30.300 0.052 0.000 1.258 107 R HN 0.370 nan 8.270 nan 0.000 0.465 108 M N 2.601 122.225 119.600 0.041 0.000 2.250 108 M HA 0.096 4.576 4.480 0.001 0.000 0.325 108 M C 1.953 178.284 176.300 0.051 0.000 1.084 108 M CA 0.363 55.689 55.300 0.043 0.000 1.161 108 M CB 0.023 32.643 32.600 0.033 0.000 1.481 108 M HN 0.616 nan 8.290 nan 0.000 0.449 109 I N 1.923 122.525 120.570 0.055 0.000 2.194 109 I HA -0.300 3.870 4.170 0.001 0.000 0.246 109 I C 2.239 178.380 176.117 0.041 0.000 1.093 109 I CA 1.701 63.036 61.300 0.058 0.000 1.355 109 I CB -0.378 37.655 38.000 0.054 0.000 1.046 109 I HN 0.861 nan 8.210 nan 0.000 0.413 110 A N 0.296 123.135 122.820 0.031 0.000 2.125 110 A HA -0.141 4.180 4.320 0.001 0.000 0.219 110 A C 1.678 179.275 177.584 0.022 0.000 1.156 110 A CA 1.586 53.636 52.037 0.021 0.000 0.671 110 A CB -0.390 18.620 19.000 0.018 0.000 0.794 110 A HN 0.459 nan 8.150 nan 0.000 0.459 111 N N -0.856 117.861 118.700 0.029 0.000 2.177 111 N HA 0.062 4.803 4.740 0.001 0.000 0.218 111 N C -0.526 175.008 175.510 0.039 0.000 1.182 111 N CA 0.171 53.238 53.050 0.029 0.000 0.882 111 N CB 0.451 38.954 38.487 0.028 0.000 1.052 111 N HN 0.173 nan 8.380 nan 0.000 0.519 112 T N 1.304 115.888 114.554 0.050 0.000 2.814 112 T HA 0.182 4.532 4.350 0.001 0.000 0.297 112 T C 0.853 175.594 174.700 0.067 0.000 0.956 112 T CA -0.219 61.925 62.100 0.074 0.000 1.123 112 T CB 0.791 69.724 68.868 0.108 0.000 0.902 112 T HN 0.190 nan 8.240 nan 0.000 0.528 113 S N 2.314 118.058 115.700 0.073 0.000 2.645 113 S HA 0.229 4.699 4.470 0.001 0.000 0.266 113 S C 1.321 175.979 174.600 0.098 0.000 1.258 113 S CA -0.841 57.398 58.200 0.065 0.000 0.990 113 S CB 1.046 64.279 63.200 0.056 0.000 0.967 113 S HN 0.814 nan 8.310 nan 0.000 0.556 114 E N 0.839 121.085 120.200 0.077 0.000 2.085 114 E HA -0.195 4.155 4.350 0.001 0.000 0.194 114 E C 2.333 179.028 176.600 0.158 0.000 0.994 114 E CA 1.601 58.064 56.400 0.105 0.000 0.801 114 E CB -0.612 29.123 29.700 0.059 0.000 0.743 114 E HN 0.903 nan 8.360 nan 0.000 0.453 115 E N 1.105 121.371 120.200 0.109 0.000 2.110 115 E HA -0.239 4.111 4.350 0.001 0.000 0.193 115 E C 1.669 178.334 176.600 0.108 0.000 0.988 115 E CA 1.495 57.955 56.400 0.099 0.000 0.804 115 E CB -0.691 29.049 29.700 0.067 0.000 0.745 115 E HN 0.526 nan 8.360 nan 0.000 0.458 116 E N -1.235 119.034 120.200 0.115 0.000 2.106 116 E HA -0.024 4.326 4.350 0.001 0.000 0.192 116 E C 1.906 178.586 176.600 0.133 0.000 0.984 116 E CA 1.071 57.536 56.400 0.109 0.000 0.806 116 E CB -0.237 29.523 29.700 0.101 0.000 0.750 116 E HN 0.631 nan 8.360 nan 0.000 0.458 117 F N 2.174 122.152 119.950 0.047 0.000 2.084 117 F HA -0.180 4.348 4.527 0.001 0.000 0.296 117 F C 1.761 177.594 175.800 0.056 0.000 1.111 117 F CA 1.545 59.575 58.000 0.049 0.000 1.224 117 F CB -0.025 38.997 39.000 0.036 0.000 0.991 117 F HN -0.133 nan 8.300 nan 0.000 0.471 118 D N 0.613 121.129 120.400 0.194 0.000 2.117 118 D HA -0.164 4.477 4.640 0.001 0.000 0.197 118 D C 2.320 178.609 176.300 -0.018 0.000 0.987 118 D CA 1.520 55.578 54.000 0.095 0.000 0.829 118 D CB -0.655 40.240 40.800 0.159 0.000 0.961 118 D HN 0.408 nan 8.370 nan 0.000 0.460 119 A N 0.405 123.233 122.820 0.014 0.000 1.898 119 A HA -0.088 4.233 4.320 0.001 0.000 0.216 119 A C 2.517 180.110 177.584 0.014 0.000 1.181 119 A CA 0.949 52.999 52.037 0.022 0.000 0.620 119 A CB -0.587 18.437 19.000 0.041 0.000 0.819 119 A HN 0.137 nan 8.150 nan 0.000 0.442 120 V N 0.541 120.452 119.914 -0.004 0.000 2.307 120 V HA -0.205 3.916 4.120 0.001 0.000 0.245 120 V C 2.429 178.534 176.094 0.018 0.000 1.045 120 V CA 1.572 63.913 62.300 0.068 0.000 1.024 120 V CB -0.592 31.266 31.823 0.058 0.000 0.651 120 V HN 0.489 nan 8.190 nan 0.000 0.449 121 I N 0.673 121.116 120.570 -0.212 0.000 2.226 121 I HA -0.227 3.944 4.170 0.001 0.000 0.245 121 I C 2.696 178.785 176.117 -0.046 0.000 1.100 121 I CA 1.990 63.156 61.300 -0.222 0.000 1.374 121 I CB -1.648 36.053 38.000 -0.497 0.000 1.057 121 I HN 0.307 nan 8.210 nan 0.000 0.413 122 A N 0.667 123.473 122.820 -0.024 0.000 1.858 122 A HA -0.152 4.168 4.320 0.001 0.000 0.216 122 A C 2.549 180.168 177.584 0.057 0.000 1.190 122 A CA 2.100 54.160 52.037 0.037 0.000 0.617 122 A CB -1.045 17.979 19.000 0.041 0.000 0.827 122 A HN 0.230 nan 8.150 nan 0.000 0.443 123 V N -0.262 119.671 119.914 0.031 0.000 2.295 123 V HA -0.247 3.874 4.120 0.001 0.000 0.246 123 V C 2.472 178.558 176.094 -0.014 0.000 1.049 123 V CA 2.152 64.440 62.300 -0.020 0.000 1.024 123 V CB -1.029 30.733 31.823 -0.102 0.000 0.648 123 V HN 0.638 nan 8.190 nan 0.000 0.447 124 H N -1.237 117.859 119.070 0.043 0.000 2.276 124 H HA 0.009 4.565 4.556 0.001 0.000 0.307 124 H C 2.113 177.453 175.328 0.020 0.000 1.061 124 H CA 1.906 57.964 56.048 0.015 0.000 1.336 124 H CB -0.138 29.556 29.762 -0.114 0.000 1.396 124 H HN 0.273 nan 8.280 nan 0.000 0.503 125 L N 1.325 122.624 121.223 0.127 0.000 2.049 125 L HA -0.035 4.305 4.340 0.001 0.000 0.203 125 L C 2.477 179.468 176.870 0.202 0.000 1.074 125 L CA 1.636 56.537 54.840 0.102 0.000 0.749 125 L CB -0.457 41.622 42.059 0.034 0.000 0.907 125 L HN 0.003 nan 8.230 nan 0.000 0.439 126 K N -0.898 119.604 120.400 0.170 0.000 2.057 126 K HA -0.109 4.212 4.320 0.001 0.000 0.207 126 K C 1.985 178.736 176.600 0.251 0.000 1.049 126 K CA 1.331 57.755 56.287 0.229 0.000 0.931 126 K CB -0.620 31.993 32.500 0.188 0.000 0.714 126 K HN 0.461 nan 8.250 nan 0.000 0.440 127 G N -0.029 108.887 108.800 0.192 0.000 2.491 127 G HA2 -0.298 3.663 3.960 0.001 0.000 0.218 127 G HA3 -0.298 3.663 3.960 0.001 0.000 0.218 127 G C 1.061 176.054 174.900 0.155 0.000 1.180 127 G CA 1.420 46.608 45.100 0.146 0.000 0.774 127 G HN 0.374 nan 8.290 nan 0.000 0.562 128 H N -1.032 118.092 119.070 0.090 0.000 2.321 128 H HA 0.007 4.563 4.556 0.001 0.000 0.300 128 H C 2.079 177.452 175.328 0.075 0.000 1.087 128 H CA 1.543 57.639 56.048 0.079 0.000 1.319 128 H CB -0.420 29.403 29.762 0.103 0.000 1.379 128 H HN 0.366 nan 8.280 nan 0.000 0.501 129 F N 0.549 120.581 119.950 0.138 0.000 2.146 129 F HA -0.151 4.377 4.527 0.002 0.000 0.298 129 F C 2.492 178.220 175.800 -0.120 0.000 1.096 129 F CA 1.103 59.142 58.000 0.066 0.000 1.275 129 F CB -0.369 38.717 39.000 0.143 0.000 1.008 129 F HN 0.177 nan 8.300 nan 0.000 0.480 130 A N -0.096 122.762 122.820 0.064 0.000 1.883 130 A HA -0.268 4.052 4.320 0.001 0.000 0.217 130 A C 2.237 179.584 177.584 -0.394 0.000 1.186 130 A CA 2.708 54.469 52.037 -0.459 0.000 0.624 130 A CB -1.640 17.183 19.000 -0.296 0.000 0.822 130 A HN 0.523 nan 8.150 nan 0.000 0.444 131 T N -2.737 111.700 114.554 -0.194 0.000 2.857 131 T HA -0.079 4.271 4.350 0.001 0.000 0.266 131 T C 1.908 176.491 174.700 -0.194 0.000 1.048 131 T CA 1.575 63.574 62.100 -0.168 0.000 1.139 131 T CB -0.420 68.363 68.868 -0.141 0.000 0.874 131 T HN 0.349 nan 8.240 nan 0.000 0.455 132 M N 0.425 119.900 119.600 -0.208 0.000 2.117 132 M HA 0.007 4.488 4.480 0.001 0.000 0.262 132 M C 2.873 179.019 176.300 -0.257 0.000 1.065 132 M CA 1.389 56.573 55.300 -0.192 0.000 1.114 132 M CB -0.350 32.112 32.600 -0.230 0.000 1.361 132 M HN 0.158 nan 8.290 nan 0.000 0.408 133 R N -0.037 120.201 120.500 -0.437 0.000 2.073 133 R HA -0.163 4.177 4.340 0.001 0.000 0.234 133 R C 1.902 177.982 176.300 -0.367 0.000 1.134 133 R CA 1.695 57.532 56.100 -0.439 0.000 0.952 133 R CB -0.465 29.506 30.300 -0.549 0.000 0.850 133 R HN 0.488 nan 8.270 nan 0.000 0.433 134 H N -0.362 118.555 119.070 -0.254 0.000 2.403 134 H HA 0.069 4.625 4.556 0.001 0.000 0.298 134 H C 1.907 177.104 175.328 -0.219 0.000 1.059 134 H CA 1.229 57.143 56.048 -0.223 0.000 1.363 134 H CB -0.134 29.457 29.762 -0.284 0.000 1.410 134 H HN 0.337 nan 8.280 nan 0.000 0.528 135 A N 1.245 123.956 122.820 -0.182 0.000 1.898 135 A HA -0.023 4.297 4.320 0.001 0.000 0.216 135 A C 2.668 180.097 177.584 -0.258 0.000 1.181 135 A CA 1.497 53.279 52.037 -0.424 0.000 0.620 135 A CB -0.686 17.982 19.000 -0.553 0.000 0.819 135 A HN 0.402 nan 8.150 nan 0.000 0.442 136 A N -0.074 122.775 122.820 0.048 0.000 1.902 136 A HA 0.178 4.498 4.320 0.001 0.000 0.217 136 A C 2.474 180.121 177.584 0.105 0.000 1.181 136 A CA 1.970 54.177 52.037 0.283 0.000 0.623 136 A CB -0.947 18.206 19.000 0.255 0.000 0.818 136 A HN 1.032 nan 8.150 nan 0.000 0.443 137 A N -1.486 121.345 122.820 0.018 0.000 1.972 137 A HA -0.079 4.242 4.320 0.001 0.000 0.219 137 A C 2.117 179.688 177.584 -0.021 0.000 1.169 137 A CA 1.653 53.682 52.037 -0.012 0.000 0.635 137 A CB -0.720 18.301 19.000 0.034 0.000 0.810 137 A HN 0.786 nan 8.150 nan 0.000 0.446 138 Y N -1.027 119.188 120.300 -0.142 0.000 2.153 138 Y HA -0.183 4.368 4.550 0.001 0.000 0.289 138 Y C 2.202 178.043 175.900 -0.098 0.000 1.127 138 Y CA 1.568 59.560 58.100 -0.180 0.000 1.131 138 Y CB -0.388 37.877 38.460 -0.325 0.000 0.995 138 Y HN 0.408 nan 8.280 nan 0.000 0.505 139 W N 1.195 122.377 121.300 -0.197 0.000 2.363 139 W HA -0.125 4.536 4.660 0.001 0.000 0.296 139 W C 2.693 179.026 176.519 -0.310 0.000 1.212 139 W CA 1.640 58.841 57.345 -0.240 0.000 1.260 139 W CB -0.990 28.521 29.460 0.085 0.000 1.131 139 W HN 0.167 nan 8.180 nan 0.000 0.530 140 R N 0.447 120.765 120.500 -0.303 0.000 2.083 140 R HA -0.131 4.209 4.340 0.001 0.000 0.237 140 R C 2.466 178.561 176.300 -0.341 0.000 1.137 140 R CA 2.021 57.687 56.100 -0.723 0.000 0.951 140 R CB -0.975 28.840 30.300 -0.808 0.000 0.851 140 R HN 0.136 nan 8.270 nan 0.000 0.434 141 G N 1.333 109.987 108.800 -0.244 0.000 2.514 141 G HA2 -0.286 3.674 3.960 0.001 0.000 0.217 141 G HA3 -0.286 3.674 3.960 0.001 0.000 0.217 141 G C 1.498 176.298 174.900 -0.168 0.000 1.198 141 G CA 1.000 45.995 45.100 -0.174 0.000 0.780 141 G HN 0.251 nan 8.290 nan 0.000 0.565 142 L N 0.418 121.501 121.223 -0.234 0.000 2.013 142 L HA -0.147 4.193 4.340 0.001 0.000 0.212 142 L C 3.117 179.935 176.870 -0.086 0.000 1.073 142 L CA 1.556 56.294 54.840 -0.170 0.000 0.753 142 L CB -0.568 41.361 42.059 -0.216 0.000 0.890 142 L HN 0.384 nan 8.230 nan 0.000 0.432 143 S N -0.068 115.589 115.700 -0.071 0.000 2.368 143 S HA -0.199 4.272 4.470 0.001 0.000 0.224 143 S C 2.300 176.882 174.600 -0.030 0.000 1.029 143 S CA 1.738 59.926 58.200 -0.019 0.000 0.988 143 S CB -0.111 63.118 63.200 0.048 0.000 0.838 143 S HN 0.412 nan 8.310 nan 0.000 0.462 144 K N 0.374 120.735 120.400 -0.064 0.000 2.362 144 K HA 0.348 4.669 4.320 0.001 0.000 0.200 144 K C 1.815 178.394 176.600 -0.035 0.000 1.046 144 K CA 1.368 57.627 56.287 -0.048 0.000 0.952 144 K CB -1.042 31.418 32.500 -0.067 0.000 0.753 144 K HN 0.609 nan 8.250 nan 0.000 0.466 145 A N -0.796 121.999 122.820 -0.041 0.000 2.275 145 A HA 0.488 4.809 4.320 0.001 0.000 0.212 145 A C 1.878 179.450 177.584 -0.019 0.000 1.201 145 A CA 0.919 52.938 52.037 -0.030 0.000 0.843 145 A CB -0.486 18.493 19.000 -0.035 0.000 0.873 145 A HN 1.495 nan 8.150 nan 0.000 0.492 146 G N -1.992 106.798 108.800 -0.017 0.000 2.147 146 G HA2 0.026 3.986 3.960 0.001 0.000 0.244 146 G HA3 0.026 3.986 3.960 0.001 0.000 0.244 146 G C 0.378 175.273 174.900 -0.008 0.000 1.005 146 G CA 1.105 46.199 45.100 -0.009 0.000 0.713 146 G HN 1.198 nan 8.290 nan 0.000 0.515 147 K N -0.529 119.863 120.400 -0.013 0.000 2.127 147 K HA 0.963 5.283 4.320 0.001 0.000 0.240 147 K C 0.675 177.272 176.600 -0.004 0.000 1.024 147 K CA 0.356 56.638 56.287 -0.009 0.000 0.918 147 K CB 0.557 33.048 32.500 -0.015 0.000 1.108 147 K HN 1.915 nan 8.250 nan 0.000 0.485 148 A N 0.642 123.465 122.820 0.004 0.000 2.404 148 A HA 0.531 4.851 4.320 0.001 0.000 0.273 148 A C -0.434 177.154 177.584 0.006 0.000 1.144 148 A CA -0.231 51.808 52.037 0.002 0.000 0.806 148 A CB -0.294 18.710 19.000 0.007 0.000 1.080 148 A HN 0.747 nan 8.150 nan 0.000 0.509 149 V N 3.309 123.211 119.914 -0.020 0.000 2.483 149 V HA 0.395 4.516 4.120 0.001 0.000 0.297 149 V C -0.831 175.181 176.094 -0.137 0.000 1.027 149 V CA -0.392 61.869 62.300 -0.065 0.000 0.855 149 V CB 1.810 33.604 31.823 -0.048 0.000 0.995 149 V HN 0.929 nan 8.190 nan 0.000 0.424 150 D N 3.549 123.839 120.400 -0.183 0.000 2.552 150 D HA 0.481 5.121 4.640 0.001 0.000 0.285 150 D C 0.301 176.412 176.300 -0.315 0.000 1.206 150 D CA 0.034 53.907 54.000 -0.212 0.000 0.826 150 D CB 0.874 41.596 40.800 -0.130 0.000 1.179 150 D HN 0.675 nan 8.370 nan 0.000 0.508 151 G N 1.316 109.771 108.800 -0.575 0.000 2.488 151 G HA2 0.744 4.705 3.960 0.001 0.000 0.318 151 G HA3 0.744 4.705 3.960 0.001 0.000 0.318 151 G C -0.502 174.005 174.900 -0.655 0.000 1.188 151 G CA -0.681 43.861 45.100 -0.929 0.000 0.944 151 G HN 0.174 nan 8.290 nan 0.000 0.495 152 R N -0.040 120.150 120.500 -0.517 0.000 2.515 152 R HA 0.340 4.680 4.340 0.001 0.000 0.278 152 R C -1.459 174.826 176.300 -0.025 0.000 1.107 152 R CA -0.547 55.429 56.100 -0.207 0.000 0.945 152 R CB 1.901 32.136 30.300 -0.108 0.000 1.219 152 R HN 0.475 nan 8.270 nan 0.000 0.434 153 I N 4.282 124.857 120.570 0.008 0.000 2.418 153 I HA 0.436 4.606 4.170 0.001 0.000 0.287 153 I C -0.457 175.697 176.117 0.062 0.000 1.008 153 I CA -0.951 60.400 61.300 0.084 0.000 1.104 153 I CB 1.798 39.865 38.000 0.113 0.000 1.264 153 I HN 0.405 nan 8.210 nan 0.000 0.438 154 I N 6.463 127.070 120.570 0.062 0.000 2.382 154 I HA 0.322 4.492 4.170 0.001 0.000 0.286 154 I C -0.108 176.060 176.117 0.085 0.000 1.002 154 I CA -0.278 61.072 61.300 0.084 0.000 1.135 154 I CB 0.992 39.043 38.000 0.084 0.000 1.288 154 I HN 0.454 nan 8.210 nan 0.000 0.448 155 N N 3.313 122.097 118.700 0.140 0.000 2.482 155 N HA 0.485 5.226 4.740 0.001 0.000 0.279 155 N C -0.545 175.143 175.510 0.296 0.000 1.182 155 N CA -0.455 52.739 53.050 0.241 0.000 0.969 155 N CB 1.458 40.133 38.487 0.313 0.000 1.201 155 N HN 0.391 nan 8.380 nan 0.000 0.523 156 T N -0.010 114.832 114.554 0.481 0.000 2.874 156 T HA 0.286 4.636 4.350 0.001 0.000 0.321 156 T C 0.568 175.353 174.700 0.142 0.000 1.075 156 T CA -0.391 61.887 62.100 0.296 0.000 0.966 156 T CB 0.804 69.863 68.868 0.319 0.000 1.001 156 T HN 0.334 nan 8.240 nan 0.000 0.476 157 S N 2.419 118.167 115.700 0.080 0.000 2.414 157 S HA 0.841 5.312 4.470 0.001 0.000 0.267 157 S C 0.010 174.598 174.600 -0.019 0.000 1.165 157 S CA -0.477 57.709 58.200 -0.024 0.000 1.028 157 S CB 1.050 64.247 63.200 -0.005 0.000 1.154 157 S HN 0.656 nan 8.310 nan 0.000 0.472 158 S N -2.180 113.493 115.700 -0.045 0.000 2.565 158 S HA 0.474 4.945 4.470 0.001 0.000 0.274 158 S C 0.690 175.269 174.600 -0.035 0.000 1.144 158 S CA 0.041 58.227 58.200 -0.024 0.000 0.849 158 S CB 0.555 63.744 63.200 -0.018 0.000 1.103 158 S HN 0.956 nan 8.310 nan 0.000 0.455 159 G N 1.890 110.641 108.800 -0.082 0.000 2.485 159 G HA2 -0.106 3.855 3.960 0.001 0.000 0.221 159 G HA3 -0.106 3.855 3.960 0.001 0.000 0.221 159 G C 1.544 176.434 174.900 -0.017 0.000 1.115 159 G CA 1.345 46.394 45.100 -0.086 0.000 0.751 159 G HN 1.187 nan 8.290 nan 0.000 0.567 160 A N 0.783 123.571 122.820 -0.052 0.000 1.902 160 A HA 0.138 4.458 4.320 0.001 0.000 0.217 160 A C 2.699 180.315 177.584 0.053 0.000 1.181 160 A CA 2.084 54.167 52.037 0.077 0.000 0.623 160 A CB -0.937 18.199 19.000 0.227 0.000 0.818 160 A HN 0.535 nan 8.150 nan 0.000 0.443 161 G N -0.553 108.229 108.800 -0.030 0.000 2.421 161 G HA2 -0.036 3.925 3.960 0.001 0.000 0.217 161 G HA3 -0.036 3.925 3.960 0.001 0.000 0.217 161 G C 1.515 176.448 174.900 0.054 0.000 1.143 161 G CA 0.943 46.028 45.100 -0.025 0.000 0.784 161 G HN 0.435 nan 8.290 nan 0.000 0.541 162 L N -1.085 120.174 121.223 0.060 0.000 2.102 162 L HA 0.117 4.458 4.340 0.001 0.000 0.202 162 L C 2.621 179.517 176.870 0.043 0.000 1.076 162 L CA 0.984 55.854 54.840 0.050 0.000 0.761 162 L CB -0.096 41.982 42.059 0.032 0.000 0.921 162 L HN 0.151 nan 8.230 nan 0.000 0.444 163 Q N -0.896 118.972 119.800 0.114 0.000 2.214 163 Q HA 0.341 4.681 4.340 0.001 0.000 0.229 163 Q C 0.220 176.298 176.000 0.129 0.000 0.835 163 Q CA 0.396 56.246 55.803 0.078 0.000 0.953 163 Q CB 1.661 30.428 28.738 0.048 0.000 1.131 163 Q HN 0.405 nan 8.270 nan 0.000 0.501 164 G N 0.470 109.377 108.800 0.178 0.000 2.712 164 G HA2 -0.065 3.896 3.960 0.001 0.000 0.686 164 G HA3 -0.065 3.896 3.960 0.001 0.000 0.686 164 G C -0.677 174.362 174.900 0.232 0.000 1.321 164 G CA -0.231 44.970 45.100 0.168 0.000 0.813 164 G HN 0.139 nan 8.290 nan 0.000 0.599 165 S N -0.367 115.444 115.700 0.184 0.000 2.677 165 S HA 0.575 5.046 4.470 0.001 0.000 0.283 165 S C 0.173 174.847 174.600 0.124 0.000 1.159 165 S CA -0.066 58.245 58.200 0.186 0.000 1.001 165 S CB 1.469 64.765 63.200 0.160 0.000 1.032 165 S HN 1.630 nan 8.310 nan 0.000 0.487 166 V N 4.609 124.587 119.914 0.106 0.000 2.694 166 V HA 0.358 4.478 4.120 0.001 0.000 0.306 166 V C 1.774 177.903 176.094 0.058 0.000 1.054 166 V CA 1.646 63.990 62.300 0.073 0.000 1.161 166 V CB 0.381 32.239 31.823 0.058 0.000 0.916 166 V HN 1.505 nan 8.190 nan 0.000 0.490 167 G N 3.910 112.741 108.800 0.052 0.000 2.179 167 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 167 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 167 G C 0.274 175.199 174.900 0.042 0.000 0.977 167 G CA 0.462 45.586 45.100 0.040 0.000 0.641 167 G HN 0.782 nan 8.290 nan 0.000 0.533 168 Q N -0.541 119.297 119.800 0.064 0.000 2.139 168 Q HA 0.421 4.761 4.340 0.001 0.000 0.301 168 Q C 1.820 177.896 176.000 0.128 0.000 0.874 168 Q CA 0.111 55.964 55.803 0.084 0.000 1.116 168 Q CB 0.892 29.671 28.738 0.067 0.000 1.278 168 Q HN 0.402 nan 8.270 nan 0.000 0.426 169 G N 2.408 111.275 108.800 0.110 0.000 2.440 169 G HA2 -0.314 3.647 3.960 0.001 0.000 0.218 169 G HA3 -0.314 3.647 3.960 0.001 0.000 0.218 169 G C 1.340 176.315 174.900 0.124 0.000 1.154 169 G CA 1.415 46.585 45.100 0.116 0.000 0.767 169 G HN 0.495 nan 8.290 nan 0.000 0.552 170 N N 0.475 119.255 118.700 0.134 0.000 2.043 170 N HA -0.236 4.505 4.740 0.001 0.000 0.193 170 N C 1.988 177.510 175.510 0.019 0.000 1.037 170 N CA 1.922 55.023 53.050 0.086 0.000 0.851 170 N CB -1.159 37.372 38.487 0.075 0.000 1.027 170 N HN 0.427 nan 8.380 nan 0.000 0.422 171 Y N 1.379 121.628 120.300 -0.085 0.000 2.128 171 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 171 Y C 2.433 178.236 175.900 -0.162 0.000 1.154 171 Y CA 2.075 60.070 58.100 -0.176 0.000 1.149 171 Y CB -0.431 37.947 38.460 -0.137 0.000 0.976 171 Y HN 0.109 nan 8.280 nan 0.000 0.505 172 S N 0.360 116.082 115.700 0.037 0.000 2.368 172 S HA -0.239 4.232 4.470 0.001 0.000 0.225 172 S C 2.273 176.832 174.600 -0.069 0.000 1.030 172 S CA 1.144 59.334 58.200 -0.016 0.000 0.999 172 S CB -0.892 62.361 63.200 0.089 0.000 0.844 172 S HN 0.644 nan 8.310 nan 0.000 0.459 173 A N 1.695 124.500 122.820 -0.025 0.000 1.902 173 A HA 0.107 4.428 4.320 0.001 0.000 0.217 173 A C 2.384 179.918 177.584 -0.083 0.000 1.181 173 A CA 1.743 53.774 52.037 -0.009 0.000 0.623 173 A CB -1.179 17.860 19.000 0.065 0.000 0.818 173 A HN 0.517 nan 8.150 nan 0.000 0.443 174 A N -0.283 122.430 122.820 -0.177 0.000 1.877 174 A HA -0.162 4.159 4.320 0.001 0.000 0.216 174 A C 2.061 179.478 177.584 -0.277 0.000 1.186 174 A CA 1.908 53.810 52.037 -0.225 0.000 0.620 174 A CB -0.384 18.443 19.000 -0.289 0.000 0.822 174 A HN 0.329 nan 8.150 nan 0.000 0.443 175 K N 0.030 120.175 120.400 -0.426 0.000 2.147 175 K HA -0.008 4.313 4.320 0.001 0.000 0.205 175 K C 2.175 178.672 176.600 -0.171 0.000 1.049 175 K CA 1.280 57.342 56.287 -0.375 0.000 0.936 175 K CB -0.891 31.300 32.500 -0.516 0.000 0.722 175 K HN 0.476 nan 8.250 nan 0.000 0.446 176 A N 0.951 123.710 122.820 -0.101 0.000 1.898 176 A HA -0.057 4.263 4.320 0.001 0.000 0.216 176 A C 2.500 180.089 177.584 0.009 0.000 1.181 176 A CA 1.993 54.029 52.037 -0.001 0.000 0.620 176 A CB -1.087 17.944 19.000 0.051 0.000 0.819 176 A HN 0.358 nan 8.150 nan 0.000 0.442 177 G N 0.030 108.822 108.800 -0.013 0.000 2.442 177 G HA2 -0.205 3.756 3.960 0.001 0.000 0.219 177 G HA3 -0.205 3.756 3.960 0.001 0.000 0.219 177 G C 1.515 176.432 174.900 0.027 0.000 1.141 177 G CA 1.157 46.269 45.100 0.020 0.000 0.763 177 G HN 0.482 nan 8.290 nan 0.000 0.554 178 I N 1.296 121.843 120.570 -0.038 0.000 2.226 178 I HA -0.160 4.010 4.170 0.001 0.000 0.245 178 I C 3.287 179.417 176.117 0.021 0.000 1.100 178 I CA 0.908 62.182 61.300 -0.043 0.000 1.374 178 I CB -0.195 37.663 38.000 -0.237 0.000 1.057 178 I HN 0.245 nan 8.210 nan 0.000 0.413 179 A N 0.257 123.084 122.820 0.012 0.000 1.883 179 A HA -0.222 4.099 4.320 0.001 0.000 0.217 179 A C 2.389 180.010 177.584 0.063 0.000 1.186 179 A CA 2.590 54.652 52.037 0.042 0.000 0.624 179 A CB -1.118 17.911 19.000 0.048 0.000 0.822 179 A HN 0.376 nan 8.150 nan 0.000 0.444 180 T N -0.174 114.423 114.554 0.072 0.000 2.904 180 T HA -0.061 4.290 4.350 0.001 0.000 0.267 180 T C 1.772 176.518 174.700 0.077 0.000 1.059 180 T CA 1.224 63.369 62.100 0.075 0.000 1.137 180 T CB -0.283 68.627 68.868 0.071 0.000 0.879 180 T HN 0.271 nan 8.240 nan 0.000 0.467 181 L N 1.378 122.656 121.223 0.092 0.000 2.127 181 L HA -0.088 4.252 4.340 0.001 0.000 0.211 181 L C 2.395 179.309 176.870 0.073 0.000 1.089 181 L CA 1.743 56.647 54.840 0.108 0.000 0.757 181 L CB -1.117 41.034 42.059 0.154 0.000 0.899 181 L HN 0.183 nan 8.230 nan 0.000 0.434 182 T N -0.433 114.165 114.554 0.073 0.000 2.777 182 T HA -0.140 4.210 4.350 0.001 0.000 0.266 182 T C 1.933 176.655 174.700 0.038 0.000 1.040 182 T CA 1.687 63.823 62.100 0.061 0.000 1.141 182 T CB -0.253 68.657 68.868 0.070 0.000 0.868 182 T HN 0.301 nan 8.240 nan 0.000 0.444 183 L N 0.638 121.885 121.223 0.039 0.000 2.046 183 L HA -0.069 4.272 4.340 0.001 0.000 0.208 183 L C 2.660 179.543 176.870 0.022 0.000 1.077 183 L CA 0.927 55.783 54.840 0.027 0.000 0.747 183 L CB -0.742 41.339 42.059 0.036 0.000 0.896 183 L HN 0.146 nan 8.230 nan 0.000 0.432 184 V N 0.208 120.143 119.914 0.035 0.000 2.307 184 V HA -0.153 3.968 4.120 0.001 0.000 0.245 184 V C 2.676 178.778 176.094 0.013 0.000 1.045 184 V CA 1.891 64.211 62.300 0.033 0.000 1.024 184 V CB -1.254 30.605 31.823 0.059 0.000 0.651 184 V HN 0.545 nan 8.190 nan 0.000 0.449 185 G N -0.056 108.749 108.800 0.008 0.000 2.476 185 G HA2 -0.285 3.675 3.960 0.001 0.000 0.218 185 G HA3 -0.285 3.675 3.960 0.001 0.000 0.218 185 G C 1.791 176.666 174.900 -0.041 0.000 1.164 185 G CA 1.271 46.362 45.100 -0.016 0.000 0.768 185 G HN 0.611 nan 8.290 nan 0.000 0.560 186 A N 1.152 123.954 122.820 -0.030 0.000 1.883 186 A HA 0.184 4.504 4.320 0.001 0.000 0.217 186 A C 2.837 180.381 177.584 -0.067 0.000 1.186 186 A CA 2.552 54.559 52.037 -0.050 0.000 0.624 186 A CB -0.857 18.127 19.000 -0.026 0.000 0.822 186 A HN 0.908 nan 8.150 nan 0.000 0.444 187 A N -0.563 122.232 122.820 -0.041 0.000 1.930 187 A HA -0.132 4.189 4.320 0.001 0.000 0.217 187 A C 1.946 179.495 177.584 -0.058 0.000 1.175 187 A CA 1.589 53.603 52.037 -0.039 0.000 0.627 187 A CB -0.406 18.587 19.000 -0.011 0.000 0.815 187 A HN 0.649 nan 8.150 nan 0.000 0.443 188 E N -0.980 119.186 120.200 -0.058 0.000 2.122 188 E HA 0.019 4.370 4.350 0.001 0.000 0.190 188 E C 1.758 178.232 176.600 -0.210 0.000 0.977 188 E CA 0.974 57.340 56.400 -0.056 0.000 0.820 188 E CB -0.100 29.607 29.700 0.012 0.000 0.770 188 E HN 0.644 nan 8.360 nan 0.000 0.462 189 M N -0.216 119.194 119.600 -0.317 0.000 2.465 189 M HA 0.135 4.616 4.480 0.001 0.000 0.249 189 M C 2.085 177.963 176.300 -0.704 0.000 1.130 189 M CA 0.228 55.092 55.300 -0.727 0.000 1.067 189 M CB 0.518 32.890 32.600 -0.381 0.000 1.394 189 M HN 0.093 nan 8.290 nan 0.000 0.483 190 G N 1.108 109.682 108.800 -0.377 0.000 2.462 190 G HA2 -0.281 3.679 3.960 0.001 0.000 0.220 190 G HA3 -0.281 3.679 3.960 0.001 0.000 0.220 190 G C 1.765 176.513 174.900 -0.253 0.000 1.121 190 G CA 1.359 46.299 45.100 -0.267 0.000 0.758 190 G HN 0.509 nan 8.290 nan 0.000 0.559 191 R N 0.416 120.752 120.500 -0.273 0.000 2.127 191 R HA -0.076 4.265 4.340 0.001 0.000 0.238 191 R C 1.902 178.189 176.300 -0.021 0.000 1.134 191 R CA 1.736 57.772 56.100 -0.107 0.000 0.975 191 R CB -1.386 28.918 30.300 0.007 0.000 0.865 191 R HN 0.894 nan 8.270 nan 0.000 0.447 192 Y N -2.958 117.322 120.300 -0.033 0.000 2.736 192 Y HA 0.566 5.116 4.550 0.001 0.000 0.293 192 Y C 1.118 176.959 175.900 -0.099 0.000 1.062 192 Y CA -1.123 56.951 58.100 -0.044 0.000 1.247 192 Y CB -0.549 37.905 38.460 -0.009 0.000 1.200 192 Y HN 0.260 nan 8.280 nan 0.000 0.552 193 G N 0.597 109.314 108.800 -0.137 0.000 2.246 193 G HA2 -0.223 3.738 3.960 0.001 0.000 0.273 193 G HA3 -0.223 3.738 3.960 0.001 0.000 0.273 193 G C -0.634 174.090 174.900 -0.294 0.000 1.055 193 G CA 0.267 45.261 45.100 -0.176 0.000 0.851 193 G HN 0.411 nan 8.290 nan 0.000 0.500 194 V N 1.021 120.724 119.914 -0.352 0.000 2.444 194 V HA 0.735 4.855 4.120 0.001 0.000 0.294 194 V C 0.711 176.627 176.094 -0.296 0.000 1.022 194 V CA -0.089 61.953 62.300 -0.430 0.000 0.850 194 V CB 1.842 33.394 31.823 -0.451 0.000 0.992 194 V HN 0.786 nan 8.190 nan 0.000 0.426 195 T N 2.344 116.748 114.554 -0.250 0.000 2.922 195 T HA 0.770 5.120 4.350 0.001 0.000 0.285 195 T C -0.628 174.012 174.700 -0.100 0.000 1.005 195 T CA -0.621 61.390 62.100 -0.148 0.000 1.061 195 T CB 1.705 70.507 68.868 -0.112 0.000 1.007 195 T HN 0.360 nan 8.240 nan 0.000 0.502 196 V N 3.709 123.596 119.914 -0.045 0.000 2.524 196 V HA 0.546 4.667 4.120 0.001 0.000 0.297 196 V C -0.720 175.398 176.094 0.041 0.000 1.035 196 V CA -0.938 61.363 62.300 0.002 0.000 0.867 196 V CB 1.448 33.270 31.823 -0.001 0.000 1.004 196 V HN 0.977 nan 8.190 nan 0.000 0.426 197 N N 2.173 120.922 118.700 0.082 0.000 2.571 197 N HA 0.893 5.634 4.740 0.001 0.000 0.273 197 N C -0.745 174.855 175.510 0.150 0.000 1.340 197 N CA -0.441 52.689 53.050 0.133 0.000 0.789 197 N CB 2.782 41.409 38.487 0.235 0.000 1.514 197 N HN 0.788 nan 8.380 nan 0.000 0.499 198 A N 0.327 123.249 122.820 0.170 0.000 2.498 198 A HA 0.791 5.111 4.320 0.001 0.000 0.298 198 A C -0.665 177.061 177.584 0.237 0.000 1.075 198 A CA -0.691 51.453 52.037 0.178 0.000 0.714 198 A CB 0.966 20.043 19.000 0.128 0.000 1.299 198 A HN 0.644 nan 8.150 nan 0.000 0.407 199 I N -1.623 119.077 120.570 0.216 0.000 2.648 199 I HA 0.871 5.042 4.170 0.001 0.000 0.304 199 I C 0.005 176.221 176.117 0.165 0.000 1.009 199 I CA -0.980 60.451 61.300 0.219 0.000 1.114 199 I CB 2.366 40.487 38.000 0.201 0.000 1.293 199 I HN 0.663 nan 8.210 nan 0.000 0.449 200 A N 4.932 127.840 122.820 0.146 0.000 2.586 200 A HA 0.721 5.042 4.320 0.001 0.000 0.320 200 A C -2.747 174.894 177.584 0.095 0.000 1.281 200 A CA -1.569 50.527 52.037 0.100 0.000 0.775 200 A CB 0.045 19.085 19.000 0.066 0.000 1.122 200 A HN 0.546 nan 8.150 nan 0.000 0.470 201 P HA 0.131 nan 4.420 nan 0.000 0.268 201 P C 0.630 177.955 177.300 0.041 0.000 1.205 201 P CA 0.181 63.331 63.100 0.083 0.000 0.771 201 P CB 0.992 32.748 31.700 0.093 0.000 0.858 202 S N 2.427 118.146 115.700 0.032 0.000 2.576 202 S HA 0.193 4.663 4.470 0.001 0.000 0.272 202 S C 1.585 176.169 174.600 -0.027 0.000 1.352 202 S CA 0.138 58.340 58.200 0.003 0.000 1.021 202 S CB 0.273 63.489 63.200 0.025 0.000 0.887 202 S HN 0.478 nan 8.310 nan 0.000 0.542 203 A N 3.078 125.856 122.820 -0.070 0.000 1.927 203 A HA -0.072 4.248 4.320 0.001 0.000 0.220 203 A C 2.544 180.105 177.584 -0.038 0.000 1.185 203 A CA 2.385 54.374 52.037 -0.079 0.000 0.639 203 A CB -1.687 17.260 19.000 -0.089 0.000 0.820 203 A HN 1.343 nan 8.150 nan 0.000 0.451 204 R N -0.607 119.883 120.500 -0.017 0.000 2.275 204 R HA 0.188 4.529 4.340 0.001 0.000 0.199 204 R C 1.140 177.425 176.300 -0.024 0.000 0.989 204 R CA 1.057 57.147 56.100 -0.016 0.000 1.016 204 R CB -1.681 28.616 30.300 -0.006 0.000 0.918 204 R HN 0.438 nan 8.270 nan 0.000 0.473 205 T N 1.992 116.535 114.554 -0.018 0.000 2.908 205 T HA 0.133 4.483 4.350 0.001 0.000 0.301 205 T C 0.375 175.060 174.700 -0.025 0.000 1.019 205 T CA 0.039 62.127 62.100 -0.020 0.000 1.152 205 T CB 0.317 69.185 68.868 0.001 0.000 0.966 205 T HN 0.468 nan 8.240 nan 0.000 0.540 224 D N 5.061 125.126 120.400 -0.558 0.000 2.456 224 D HA 0.539 5.180 4.640 0.001 0.000 0.219 224 D C 0.921 176.661 176.300 -0.932 0.000 1.126 224 D CA 0.577 54.248 54.000 -0.548 0.000 0.890 224 D CB 1.582 42.226 40.800 -0.259 0.000 1.025 224 D HN 0.687 nan 8.370 nan 0.000 0.511 225 A N 4.555 126.804 122.820 -0.952 0.000 1.972 225 A HA -0.144 4.176 4.320 0.001 0.000 0.219 225 A C 1.788 179.177 177.584 -0.325 0.000 1.169 225 A CA 0.972 52.552 52.037 -0.761 0.000 0.635 225 A CB -0.238 18.587 19.000 -0.292 0.000 0.810 225 A HN 0.584 nan 8.150 nan 0.000 0.446 226 M N -0.226 119.229 119.600 -0.241 0.000 2.561 226 M HA 0.252 4.732 4.480 0.001 0.000 0.238 226 M C 1.067 177.304 176.300 -0.106 0.000 1.131 226 M CA -0.238 54.986 55.300 -0.126 0.000 1.046 226 M CB -1.580 30.963 32.600 -0.093 0.000 1.532 226 M HN 0.357 nan 8.290 nan 0.000 0.497 227 A N 2.854 125.589 122.820 -0.141 0.000 2.546 227 A HA 0.206 4.526 4.320 0.001 0.000 0.243 227 A C -1.070 176.486 177.584 -0.047 0.000 1.063 227 A CA -0.803 51.180 52.037 -0.089 0.000 0.757 227 A CB -0.326 18.617 19.000 -0.095 0.000 0.991 227 A HN 0.193 nan 8.150 nan 0.000 0.503 228 P HA -0.136 nan 4.420 nan 0.000 0.222 228 P C 0.657 177.946 177.300 -0.018 0.000 1.147 228 P CA 1.135 64.215 63.100 -0.034 0.000 0.790 228 P CB 0.248 31.915 31.700 -0.055 0.000 0.780 229 E N -0.015 120.183 120.200 -0.004 0.000 2.204 229 E HA -0.135 4.216 4.350 0.001 0.000 0.195 229 E C 1.757 178.389 176.600 0.053 0.000 0.990 229 E CA 0.825 57.239 56.400 0.023 0.000 0.821 229 E CB -0.826 28.890 29.700 0.027 0.000 0.750 229 E HN 0.268 nan 8.360 nan 0.000 0.477 230 N N -0.323 118.416 118.700 0.065 0.000 2.381 230 N HA -0.081 4.659 4.740 0.001 0.000 0.182 230 N C 1.448 177.010 175.510 0.087 0.000 1.025 230 N CA 0.569 53.681 53.050 0.105 0.000 0.888 230 N CB 0.102 38.675 38.487 0.144 0.000 0.965 230 N HN 0.084 nan 8.380 nan 0.000 0.438 231 V N 0.306 120.271 119.914 0.085 0.000 2.535 231 V HA -0.058 4.062 4.120 0.001 0.000 0.246 231 V C 2.048 178.234 176.094 0.153 0.000 1.045 231 V CA 1.060 63.432 62.300 0.119 0.000 1.058 231 V CB -0.448 31.460 31.823 0.140 0.000 0.689 231 V HN 0.207 nan 8.190 nan 0.000 0.461 232 S N 0.415 116.220 115.700 0.175 0.000 2.400 232 S HA -0.112 4.358 4.470 0.001 0.000 0.232 232 S C -0.231 174.367 174.600 -0.004 0.000 1.025 232 S CA 1.720 60.036 58.200 0.194 0.000 0.993 232 S CB -1.164 62.159 63.200 0.206 0.000 0.808 232 S HN 0.498 nan 8.310 nan 0.000 0.478 233 P HA -0.047 nan 4.420 nan 0.000 0.217 233 P C 1.556 178.823 177.300 -0.056 0.000 1.150 233 P CA 0.589 63.655 63.100 -0.056 0.000 0.832 233 P CB -0.021 31.656 31.700 -0.039 0.000 0.787 234 L N -0.712 120.479 121.223 -0.053 0.000 2.093 234 L HA -0.099 4.242 4.340 0.001 0.000 0.208 234 L C 2.058 178.915 176.870 -0.022 0.000 1.085 234 L CA 1.701 56.502 54.840 -0.064 0.000 0.755 234 L CB -1.071 40.893 42.059 -0.158 0.000 0.904 234 L HN -0.202 nan 8.230 nan 0.000 0.435 235 V N -1.292 118.580 119.914 -0.070 0.000 2.295 235 V HA -0.269 3.852 4.120 0.001 0.000 0.246 235 V C 2.505 178.503 176.094 -0.159 0.000 1.049 235 V CA 1.647 63.894 62.300 -0.088 0.000 1.024 235 V CB -0.659 31.025 31.823 -0.231 0.000 0.648 235 V HN 0.323 nan 8.190 nan 0.000 0.447 236 V N -1.104 118.532 119.914 -0.463 0.000 2.287 236 V HA -0.310 3.810 4.120 0.001 0.000 0.248 236 V C 2.043 178.014 176.094 -0.205 0.000 1.053 236 V CA 2.544 64.407 62.300 -0.729 0.000 1.027 236 V CB -0.760 30.666 31.823 -0.661 0.000 0.646 236 V HN 0.780 nan 8.190 nan 0.000 0.447 237 W N 0.390 121.560 121.300 -0.217 0.000 2.335 237 W HA -0.185 4.476 4.660 0.001 0.000 0.311 237 W C 2.223 178.690 176.519 -0.087 0.000 1.213 237 W CA 1.732 58.995 57.345 -0.136 0.000 1.274 237 W CB -0.300 29.072 29.460 -0.147 0.000 1.148 237 W HN 0.147 nan 8.180 nan 0.000 0.498 238 L N 0.208 121.440 121.223 0.015 0.000 2.127 238 L HA -0.128 4.213 4.340 0.001 0.000 0.211 238 L C 2.458 179.224 176.870 -0.173 0.000 1.089 238 L CA 1.383 56.157 54.840 -0.109 0.000 0.757 238 L CB -1.330 40.771 42.059 0.069 0.000 0.899 238 L HN 0.236 nan 8.230 nan 0.000 0.434 239 G N -0.919 107.855 108.800 -0.043 0.000 2.920 239 G HA2 -0.062 3.898 3.960 0.001 0.000 0.208 239 G HA3 -0.062 3.898 3.960 0.001 0.000 0.208 239 G C 0.739 175.592 174.900 -0.079 0.000 1.159 239 G CA 0.450 45.574 45.100 0.040 0.000 0.784 239 G HN 0.417 nan 8.290 nan 0.000 0.535 240 S N -0.841 114.698 115.700 -0.269 0.000 2.652 240 S HA 0.621 5.092 4.470 0.001 0.000 0.270 240 S C 1.682 176.090 174.600 -0.319 0.000 1.243 240 S CA 0.232 58.257 58.200 -0.292 0.000 0.999 240 S CB 1.800 64.755 63.200 -0.409 0.000 0.973 240 S HN 0.362 nan 8.310 nan 0.000 0.544 241 A N 0.716 123.406 122.820 -0.217 0.000 1.940 241 A HA -0.141 4.180 4.320 0.001 0.000 0.219 241 A C 2.052 179.505 177.584 -0.217 0.000 1.176 241 A CA 1.897 53.826 52.037 -0.180 0.000 0.631 241 A CB -1.250 17.684 19.000 -0.110 0.000 0.814 241 A HN 1.015 nan 8.150 nan 0.000 0.446 242 E N -0.360 119.677 120.200 -0.271 0.000 2.265 242 E HA -0.051 4.299 4.350 0.001 0.000 0.196 242 E C 1.537 177.931 176.600 -0.343 0.000 0.996 242 E CA 0.728 56.999 56.400 -0.216 0.000 0.832 242 E CB -0.173 29.464 29.700 -0.104 0.000 0.756 242 E HN 0.568 nan 8.360 nan 0.000 0.491 243 A N 0.058 122.481 122.820 -0.662 0.000 2.337 243 A HA 0.200 4.520 4.320 0.001 0.000 0.227 243 A C 1.997 179.405 177.584 -0.295 0.000 1.259 243 A CA 0.604 52.200 52.037 -0.734 0.000 0.870 243 A CB -0.558 17.773 19.000 -1.115 0.000 0.927 243 A HN 0.308 nan 8.150 nan 0.000 0.497 244 R N 0.484 120.859 120.500 -0.209 0.000 2.170 244 R HA -0.173 4.167 4.340 0.001 0.000 0.242 244 R C 0.977 177.230 176.300 -0.080 0.000 1.145 244 R CA 2.006 58.025 56.100 -0.136 0.000 0.984 244 R CB -0.969 29.265 30.300 -0.110 0.000 0.869 244 R HN 0.544 nan 8.270 nan 0.000 0.455 245 D N -0.834 119.546 120.400 -0.033 0.000 2.368 245 D HA 0.186 4.827 4.640 0.001 0.000 0.218 245 D C -0.802 175.527 176.300 0.048 0.000 1.112 245 D CA 0.135 54.139 54.000 0.008 0.000 0.834 245 D CB 0.784 41.602 40.800 0.029 0.000 0.953 245 D HN 0.225 nan 8.370 nan 0.000 0.505 246 V N 0.805 120.756 119.914 0.063 0.000 2.328 246 V HA 0.433 4.553 4.120 0.001 0.000 0.278 246 V C 0.253 176.397 176.094 0.083 0.000 1.021 246 V CA -0.179 62.203 62.300 0.137 0.000 0.838 246 V CB 1.707 33.702 31.823 0.287 0.000 0.999 246 V HN -0.079 nan 8.190 nan 0.000 0.447 247 T N 2.837 117.426 114.554 0.058 0.000 2.894 247 T HA 0.606 4.956 4.350 0.001 0.000 0.309 247 T C 0.550 175.257 174.700 0.012 0.000 1.208 247 T CA 0.615 62.730 62.100 0.024 0.000 1.016 247 T CB 1.532 70.385 68.868 -0.024 0.000 1.192 247 T HN 1.469 nan 8.240 nan 0.000 0.491 248 G N 2.759 111.562 108.800 0.006 0.000 2.147 248 G HA2 -0.164 3.797 3.960 0.001 0.000 0.244 248 G HA3 -0.164 3.797 3.960 0.001 0.000 0.244 248 G C -0.149 174.724 174.900 -0.045 0.000 1.005 248 G CA 0.199 45.292 45.100 -0.012 0.000 0.713 248 G HN 0.651 nan 8.290 nan 0.000 0.515 249 K N -0.201 120.160 120.400 -0.065 0.000 2.123 249 K HA 0.737 5.058 4.320 0.001 0.000 0.259 249 K C -0.143 176.291 176.600 -0.277 0.000 0.960 249 K CA -0.846 55.285 56.287 -0.259 0.000 0.872 249 K CB 2.548 34.770 32.500 -0.464 0.000 1.079 249 K HN 0.171 nan 8.250 nan 0.000 0.440 250 V N 3.408 123.088 119.914 -0.390 0.000 2.407 250 V HA 0.415 4.536 4.120 0.001 0.000 0.291 250 V C -0.966 174.935 176.094 -0.321 0.000 1.018 250 V CA -0.792 61.380 62.300 -0.215 0.000 0.842 250 V CB 0.566 32.338 31.823 -0.084 0.000 0.996 250 V HN 0.512 nan 8.190 nan 0.000 0.426 251 F N 2.169 122.149 119.950 0.049 0.000 2.458 251 F HA 0.509 5.036 4.527 0.001 0.000 0.336 251 F C 0.695 176.523 175.800 0.045 0.000 1.114 251 F CA -0.625 57.401 58.000 0.044 0.000 0.987 251 F CB 1.556 40.586 39.000 0.049 0.000 1.130 251 F HN 0.431 nan 8.300 nan 0.000 0.458 252 E N 2.911 123.234 120.200 0.206 0.000 2.227 252 E HA 0.519 4.870 4.350 0.001 0.000 0.282 252 E C -0.985 175.700 176.600 0.141 0.000 1.015 252 E CA -0.731 55.755 56.400 0.142 0.000 0.823 252 E CB 1.890 31.650 29.700 0.100 0.000 1.081 252 E HN 0.444 nan 8.360 nan 0.000 0.396 253 V N 0.163 120.148 119.914 0.118 0.000 2.760 253 V HA 0.666 4.787 4.120 0.001 0.000 0.309 253 V C -0.664 175.478 176.094 0.081 0.000 1.077 253 V CA -0.775 61.584 62.300 0.098 0.000 0.910 253 V CB 1.924 33.805 31.823 0.096 0.000 1.008 253 V HN 0.793 nan 8.190 nan 0.000 0.424 254 E N 2.673 122.918 120.200 0.076 0.000 2.347 254 E HA 0.535 4.886 4.350 0.001 0.000 0.285 254 E C 0.492 177.151 176.600 0.099 0.000 0.925 254 E CA 0.174 56.616 56.400 0.069 0.000 0.779 254 E CB 1.929 31.663 29.700 0.056 0.000 1.233 254 E HN 1.807 nan 8.360 nan 0.000 0.414 255 G N 3.097 111.965 108.800 0.114 0.000 2.651 255 G HA2 -0.408 3.552 3.960 0.001 0.000 0.315 255 G HA3 -0.408 3.552 3.960 0.001 0.000 0.315 255 G C 0.787 175.866 174.900 0.298 0.000 1.258 255 G CA 0.386 45.650 45.100 0.273 0.000 1.002 255 G HN 0.923 nan 8.290 nan 0.000 0.551 256 G N 0.284 109.252 108.800 0.280 0.000 2.985 256 G HA2 0.395 4.356 3.960 0.001 0.000 0.209 256 G HA3 0.395 4.356 3.960 0.001 0.000 0.209 256 G C 0.640 175.563 174.900 0.038 0.000 1.165 256 G CA 0.903 46.042 45.100 0.065 0.000 0.776 256 G HN 0.652 nan 8.290 nan 0.000 0.541 257 K N 0.560 121.003 120.400 0.071 0.000 2.234 257 K HA 0.551 4.871 4.320 0.001 0.000 0.282 257 K C -0.731 175.896 176.600 0.045 0.000 1.039 257 K CA -0.135 56.182 56.287 0.050 0.000 0.928 257 K CB 1.840 34.377 32.500 0.062 0.000 1.039 257 K HN 0.044 nan 8.250 nan 0.000 0.470 258 I N 2.792 123.381 120.570 0.033 0.000 2.466 258 I HA 0.387 4.558 4.170 0.001 0.000 0.289 258 I C -0.493 175.680 176.117 0.093 0.000 1.026 258 I CA -0.816 60.519 61.300 0.058 0.000 1.078 258 I CB 1.973 39.971 38.000 -0.003 0.000 1.249 258 I HN 0.491 nan 8.210 nan 0.000 0.429 259 R N 5.295 125.878 120.500 0.138 0.000 2.575 259 R HA 0.650 4.991 4.340 0.001 0.000 0.293 259 R C -1.625 174.758 176.300 0.139 0.000 0.983 259 R CA -0.581 55.587 56.100 0.113 0.000 0.887 259 R CB 2.132 32.477 30.300 0.075 0.000 1.184 259 R HN 0.433 nan 8.270 nan 0.000 0.445 260 V N 3.776 123.739 119.914 0.081 0.000 2.488 260 V HA 0.346 4.466 4.120 0.001 0.000 0.277 260 V C 0.494 176.549 176.094 -0.066 0.000 1.046 260 V CA -0.411 61.862 62.300 -0.044 0.000 0.986 260 V CB 1.034 32.816 31.823 -0.070 0.000 0.989 260 V HN 0.898 nan 8.190 nan 0.000 0.475 261 A N 4.806 127.563 122.820 -0.105 0.000 2.363 261 A HA 0.509 4.830 4.320 0.001 0.000 0.270 261 A C 0.118 177.639 177.584 -0.104 0.000 1.121 261 A CA -0.444 51.545 52.037 -0.081 0.000 0.800 261 A CB 0.169 19.132 19.000 -0.061 0.000 1.052 261 A HN 0.870 nan 8.150 nan 0.000 0.493 262 E N 1.508 121.653 120.200 -0.091 0.000 2.156 262 E HA 0.454 4.804 4.350 0.001 0.000 0.279 262 E C 0.678 177.217 176.600 -0.101 0.000 0.965 262 E CA -0.419 55.928 56.400 -0.088 0.000 0.789 262 E CB 1.637 31.292 29.700 -0.075 0.000 1.098 262 E HN 0.827 nan 8.360 nan 0.000 0.397 263 G N 2.171 110.930 108.800 -0.069 0.000 2.651 263 G HA2 -0.011 3.950 3.960 0.001 0.000 0.260 263 G HA3 -0.011 3.950 3.960 0.001 0.000 0.260 263 G C -0.755 174.131 174.900 -0.023 0.000 1.216 263 G CA -0.600 44.481 45.100 -0.031 0.000 0.913 263 G HN 0.495 nan 8.290 nan 0.000 0.535 264 W N -0.292 120.988 121.300 -0.033 0.000 2.343 264 W HA 0.375 5.036 4.660 0.001 0.000 0.337 264 W C 0.660 177.142 176.519 -0.062 0.000 1.320 264 W CA 0.958 58.287 57.345 -0.026 0.000 1.290 264 W CB 0.300 29.757 29.460 -0.006 0.000 1.206 264 W HN 0.599 nan 8.180 nan 0.000 0.565 265 A N 2.829 125.757 122.820 0.181 0.000 2.350 265 A HA 0.556 4.876 4.320 0.001 0.000 0.318 265 A C -1.386 176.288 177.584 0.150 0.000 1.132 265 A CA -0.920 51.148 52.037 0.052 0.000 0.811 265 A CB 0.718 19.726 19.000 0.013 0.000 1.313 265 A HN 0.697 nan 8.150 nan 0.000 0.454 266 H N 0.191 119.318 119.070 0.094 0.000 2.800 266 H HA 0.401 4.958 4.556 0.001 0.000 0.291 266 H C 1.038 176.405 175.328 0.066 0.000 1.076 266 H CA 0.152 56.248 56.048 0.079 0.000 1.452 266 H CB 1.065 30.861 29.762 0.057 0.000 1.461 266 H HN 0.835 nan 8.280 nan 0.000 0.488 267 G N 3.539 112.456 108.800 0.194 0.000 2.543 267 G HA2 0.222 4.182 3.960 0.001 0.000 0.267 267 G HA3 0.222 4.182 3.960 0.001 0.000 0.267 267 G C -1.952 173.000 174.900 0.086 0.000 1.406 267 G CA -1.086 44.084 45.100 0.117 0.000 1.048 267 G HN 0.433 nan 8.290 nan 0.000 0.548 268 P HA 0.159 nan 4.420 nan 0.000 0.267 268 P C -0.716 176.608 177.300 0.040 0.000 1.200 268 P CA 0.160 63.286 63.100 0.045 0.000 0.772 268 P CB 0.966 32.686 31.700 0.033 0.000 0.855 269 Q N 1.197 121.020 119.800 0.038 0.000 2.389 269 Q HA 0.688 5.029 4.340 0.001 0.000 0.277 269 Q C -1.879 174.158 176.000 0.062 0.000 1.082 269 Q CA -0.938 54.890 55.803 0.041 0.000 0.810 269 Q CB 2.021 30.773 28.738 0.023 0.000 1.374 269 Q HN 0.372 nan 8.270 nan 0.000 0.422 270 I N 1.849 122.478 120.570 0.100 0.000 2.730 270 I HA 0.483 4.653 4.170 0.001 0.000 0.298 270 I C -1.959 174.294 176.117 0.227 0.000 1.089 270 I CA -0.279 61.117 61.300 0.160 0.000 1.041 270 I CB 2.294 40.411 38.000 0.195 0.000 1.235 270 I HN 0.676 nan 8.210 nan 0.000 0.423 271 D N 5.391 125.896 120.400 0.175 0.000 2.542 271 D HA 0.267 4.907 4.640 0.001 0.000 0.252 271 D C 0.208 176.482 176.300 -0.043 0.000 1.222 271 D CA -0.357 53.700 54.000 0.095 0.000 0.895 271 D CB 1.686 42.505 40.800 0.031 0.000 1.207 271 D HN 0.592 nan 8.370 nan 0.000 0.558 272 K N 2.275 122.488 120.400 -0.311 0.000 2.217 272 K HA 0.030 4.351 4.320 0.001 0.000 0.202 272 K C 1.177 177.563 176.600 -0.357 0.000 1.051 272 K CA 1.079 57.002 56.287 -0.606 0.000 0.952 272 K CB -0.133 31.479 32.500 -1.480 0.000 0.736 272 K HN 0.663 nan 8.250 nan 0.000 0.453 273 G N -0.105 108.536 108.800 -0.264 0.000 2.168 273 G HA2 -0.264 3.697 3.960 0.001 0.000 0.257 273 G HA3 -0.264 3.697 3.960 0.001 0.000 0.257 273 G C -0.023 174.763 174.900 -0.191 0.000 0.997 273 G CA 0.496 45.492 45.100 -0.174 0.000 0.708 273 G HN 0.728 nan 8.290 nan 0.000 0.520 274 A N -1.470 121.181 122.820 -0.281 0.000 2.564 274 A HA 0.827 5.148 4.320 0.001 0.000 0.291 274 A C -0.027 177.367 177.584 -0.316 0.000 1.102 274 A CA 0.252 52.145 52.037 -0.240 0.000 0.660 274 A CB 0.630 19.504 19.000 -0.211 0.000 1.283 274 A HN 1.044 nan 8.150 nan 0.000 0.430 275 R N 0.360 120.745 120.500 -0.192 0.000 2.489 275 R HA 0.235 4.575 4.340 0.001 0.000 0.287 275 R C -1.035 175.189 176.300 -0.127 0.000 1.053 275 R CA -0.072 55.955 56.100 -0.122 0.000 1.036 275 R CB 0.271 30.550 30.300 -0.035 0.000 0.966 275 R HN 0.611 nan 8.270 nan 0.000 0.432 276 W N 2.947 124.244 121.300 -0.005 0.000 2.137 276 W HA 0.018 4.679 4.660 0.001 0.000 0.344 276 W C 0.615 177.132 176.519 -0.003 0.000 1.286 276 W CA -0.076 57.267 57.345 -0.004 0.000 1.240 276 W CB 0.392 29.850 29.460 -0.004 0.000 1.141 276 W HN 0.433 nan 8.180 nan 0.000 0.579 277 D N 3.684 124.264 120.400 0.300 0.000 2.232 277 D HA 0.129 4.769 4.640 0.001 0.000 0.242 277 D C -1.209 175.182 176.300 0.151 0.000 1.093 277 D CA -2.020 52.081 54.000 0.169 0.000 0.845 277 D CB 1.850 42.722 40.800 0.120 0.000 1.124 277 D HN 0.031 nan 8.370 nan 0.000 0.467 278 P HA -0.129 nan 4.420 nan 0.000 0.219 278 P C 0.950 178.265 177.300 0.026 0.000 1.146 278 P CA 0.778 63.904 63.100 0.044 0.000 0.808 278 P CB 0.152 31.869 31.700 0.028 0.000 0.779 279 A N 0.876 123.720 122.820 0.040 0.000 2.121 279 A HA -0.156 4.164 4.320 0.001 0.000 0.218 279 A C 1.988 179.589 177.584 0.029 0.000 1.154 279 A CA 1.295 53.349 52.037 0.028 0.000 0.679 279 A CB -0.983 18.035 19.000 0.030 0.000 0.795 279 A HN 0.446 nan 8.150 nan 0.000 0.458 280 E N -0.465 119.767 120.200 0.054 0.000 2.481 280 E HA 0.179 4.530 4.350 0.001 0.000 0.198 280 E C 1.160 177.760 176.600 0.001 0.000 1.027 280 E CA -0.161 56.278 56.400 0.064 0.000 0.900 280 E CB -0.192 29.597 29.700 0.149 0.000 0.993 280 E HN 0.539 nan 8.360 nan 0.000 0.482 281 L N 0.951 122.134 121.223 -0.068 0.000 2.478 281 L HA 0.121 4.461 4.340 0.001 0.000 0.223 281 L C 2.352 179.129 176.870 -0.155 0.000 1.140 281 L CA 0.601 55.318 54.840 -0.206 0.000 0.842 281 L CB -0.260 41.638 42.059 -0.270 0.000 0.953 281 L HN 0.326 nan 8.230 nan 0.000 0.452 282 G N 1.730 110.479 108.800 -0.084 0.000 2.586 282 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 282 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 282 G C -0.681 174.180 174.900 -0.063 0.000 1.216 282 G CA 0.854 45.916 45.100 -0.064 0.000 0.786 282 G HN 0.309 nan 8.290 nan 0.000 0.583 283 P HA 0.040 nan 4.420 nan 0.000 0.219 283 P C 2.080 179.348 177.300 -0.053 0.000 1.150 283 P CA 0.451 63.531 63.100 -0.034 0.000 0.814 283 P CB -0.066 31.628 31.700 -0.009 0.000 0.787 284 V N -0.252 119.603 119.914 -0.098 0.000 2.295 284 V HA -0.190 3.931 4.120 0.001 0.000 0.246 284 V C 2.502 178.505 176.094 -0.153 0.000 1.049 284 V CA 1.759 63.967 62.300 -0.153 0.000 1.024 284 V CB -1.206 30.393 31.823 -0.373 0.000 0.648 284 V HN -0.040 nan 8.190 nan 0.000 0.447 285 V N 0.230 120.044 119.914 -0.168 0.000 2.427 285 V HA -0.210 3.910 4.120 0.001 0.000 0.248 285 V C 2.705 178.756 176.094 -0.073 0.000 1.051 285 V CA 1.805 64.029 62.300 -0.127 0.000 1.048 285 V CB -1.092 30.655 31.823 -0.126 0.000 0.666 285 V HN 0.547 nan 8.190 nan 0.000 0.456 286 A N 0.215 122.999 122.820 -0.060 0.000 1.883 286 A HA -0.339 3.981 4.320 0.001 0.000 0.217 286 A C 2.039 179.608 177.584 -0.026 0.000 1.186 286 A CA 2.415 54.431 52.037 -0.035 0.000 0.624 286 A CB -0.785 18.198 19.000 -0.028 0.000 0.822 286 A HN 0.610 nan 8.150 nan 0.000 0.444 287 D N -0.429 119.955 120.400 -0.026 0.000 2.104 287 D HA -0.137 4.504 4.640 0.001 0.000 0.194 287 D C 1.876 178.170 176.300 -0.010 0.000 0.994 287 D CA 1.439 55.431 54.000 -0.013 0.000 0.830 287 D CB -0.180 40.617 40.800 -0.005 0.000 0.959 287 D HN 0.415 nan 8.370 nan 0.000 0.452 288 L N -0.064 121.147 121.223 -0.021 0.000 2.012 288 L HA -0.168 4.173 4.340 0.001 0.000 0.210 288 L C 2.577 179.444 176.870 -0.005 0.000 1.073 288 L CA 0.798 55.631 54.840 -0.012 0.000 0.748 288 L CB -0.427 41.616 42.059 -0.027 0.000 0.891 288 L HN 0.221 nan 8.230 nan 0.000 0.431 289 L N -0.653 120.562 121.223 -0.012 0.000 2.141 289 L HA -0.116 4.225 4.340 0.001 0.000 0.209 289 L C 2.577 179.446 176.870 -0.002 0.000 1.094 289 L CA 1.085 55.922 54.840 -0.005 0.000 0.763 289 L CB -1.033 41.020 42.059 -0.011 0.000 0.908 289 L HN 0.341 nan 8.230 nan 0.000 0.437 290 G N -0.002 108.796 108.800 -0.004 0.000 2.471 290 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 290 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 290 G C 1.649 176.550 174.900 0.002 0.000 1.125 290 G CA 0.390 45.489 45.100 -0.002 0.000 0.775 290 G HN 0.351 nan 8.290 nan 0.000 0.548 291 K N 0.004 120.407 120.400 0.006 0.000 2.361 291 K HA 0.404 4.725 4.320 0.001 0.000 0.194 291 K C 1.033 177.641 176.600 0.014 0.000 1.032 291 K CA 0.027 56.320 56.287 0.010 0.000 1.048 291 K CB 0.786 33.294 32.500 0.015 0.000 0.842 291 K HN 0.243 nan 8.250 nan 0.000 0.526 292 A N 2.006 124.834 122.820 0.014 0.000 2.340 292 A HA 0.205 4.525 4.320 0.001 0.000 0.268 292 A C -0.204 177.386 177.584 0.010 0.000 1.100 292 A CA -0.393 51.656 52.037 0.020 0.000 0.803 292 A CB 0.302 19.318 19.000 0.026 0.000 1.043 292 A HN 0.229 nan 8.150 nan 0.000 0.488 293 R N 2.276 122.782 120.500 0.009 0.000 2.489 293 R HA 0.241 4.581 4.340 0.001 0.000 0.287 293 R C -2.137 174.152 176.300 -0.017 0.000 1.053 293 R CA -1.116 54.980 56.100 -0.007 0.000 1.036 293 R CB 0.124 30.416 30.300 -0.013 0.000 0.966 293 R HN 0.523 nan 8.270 nan 0.000 0.432 294 P HA 0.107 nan 4.420 nan 0.000 0.268 294 P C -2.428 174.841 177.300 -0.051 0.000 1.204 294 P CA -0.907 62.174 63.100 -0.031 0.000 0.768 294 P CB 0.145 31.826 31.700 -0.031 0.000 0.842 295 P HA 0.095 nan 4.420 nan 0.000 0.276 295 P C -0.479 176.758 177.300 -0.105 0.000 1.244 295 P CA -0.313 62.730 63.100 -0.095 0.000 0.801 295 P CB 0.551 32.198 31.700 -0.088 0.000 1.006 296 V N 3.602 123.437 119.914 -0.132 0.000 2.540 296 V HA 0.047 4.167 4.120 0.001 0.000 0.297 296 V C -1.490 174.502 176.094 -0.170 0.000 1.024 296 V CA -0.708 61.502 62.300 -0.150 0.000 1.105 296 V CB -0.494 31.235 31.823 -0.156 0.000 0.938 296 V HN 0.645 nan 8.190 nan 0.000 0.482 297 P HA 0.160 nan 4.420 nan 0.000 0.272 297 P C -0.344 176.822 177.300 -0.223 0.000 1.230 297 P CA -0.303 62.696 63.100 -0.169 0.000 0.788 297 P CB 0.481 32.087 31.700 -0.156 0.000 0.949 298 V N 2.540 122.383 119.914 -0.118 0.000 2.617 298 V HA -0.113 4.007 4.120 0.001 0.000 0.304 298 V C 0.484 176.524 176.094 -0.091 0.000 1.040 298 V CA 0.376 62.644 62.300 -0.055 0.000 1.149 298 V CB -1.359 30.475 31.823 0.018 0.000 0.914 298 V HN 0.340 nan 8.190 nan 0.000 0.487 299 Y N 3.104 123.413 120.300 0.015 0.000 2.717 299 Y HA 0.360 4.911 4.550 0.001 0.000 0.330 299 Y C 1.562 177.470 175.900 0.015 0.000 1.217 299 Y CA 1.594 59.703 58.100 0.015 0.000 1.506 299 Y CB 0.251 38.726 38.460 0.024 0.000 1.268 299 Y HN 0.959 nan 8.280 nan 0.000 0.561 300 G N 1.034 109.918 108.800 0.140 0.000 2.176 300 G HA2 -0.220 3.740 3.960 0.001 0.000 0.253 300 G HA3 -0.220 3.740 3.960 0.001 0.000 0.253 300 G C 0.381 175.308 174.900 0.046 0.000 0.979 300 G CA -0.080 45.072 45.100 0.087 0.000 0.641 300 G HN 1.017 nan 8.290 nan 0.000 0.530 301 A N 0.000 122.835 122.820 0.024 0.000 2.254 301 A HA 0.000 4.321 4.320 0.001 0.000 0.244 301 A CA 0.000 52.042 52.037 0.009 0.000 0.836 301 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486