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 1pvo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNLTELKNTP VSELITLGEN MGLENLARMR KQDIIFAILK QHAKSGEDIF DATA SEQUENCE GDGVLEILQD GFGFLRSADS SYLAGPDDIY VSPSQIRRFN LRTGDTISGK DATA SEQUENCE IRPPKEGERY FALLKVNEVN FDKPENXXNK ILFENLTPLH ANSRLRMXXX DATA SEQUENCE XGSTEDLTAR VLDLASPIGR GQRGLIVAPP KAGKTMLLQN IAQSIAYNHP DATA SEQUENCE DCVLMVLLID ERPEEVTEMQ RLVKGEVVAS TFDEPASRHV QVAEMVIEKA DATA SEQUENCE KRLVEHKKDV IILLDSITRL ARAYNTVVPA XXXVLTGGVD ANALHRPKRF DATA SEQUENCE FGAARNVEEG GSLTIIATAL IDTGSKMDEV IYEEFKGTGN MELHLSRKIA DATA SEQUENCE EKRVFPAIDY NRSGTRKEEL LTTQEELQKM WILRKIIHPM GEIDAMEFLI DATA SEQUENCE NKLAMTKTND DFFEMMK 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 0.000 176.258 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.114 0.000 1.302 2 N N 1.692 120.373 118.700 -0.031 0.000 2.426 2 N HA 0.293 5.035 4.740 0.003 0.000 0.275 2 N C 0.394 175.909 175.510 0.008 0.000 1.019 2 N CA -0.231 52.840 53.050 0.034 0.000 0.941 2 N CB 2.282 40.845 38.487 0.127 0.000 1.123 2 N HN 0.769 nan 8.380 nan 0.000 0.486 3 L N 3.940 125.163 121.223 0.001 0.000 2.127 3 L HA -0.129 4.213 4.340 0.003 0.000 0.211 3 L C 1.938 178.812 176.870 0.006 0.000 1.089 3 L CA 1.582 56.404 54.840 -0.030 0.000 0.757 3 L CB -0.433 41.602 42.059 -0.040 0.000 0.899 3 L HN 0.623 nan 8.230 nan 0.000 0.434 4 T N -0.446 114.129 114.554 0.036 0.000 2.668 4 T HA -0.181 4.170 4.350 0.003 0.000 0.262 4 T C 1.714 176.429 174.700 0.024 0.000 1.045 4 T CA 1.801 63.924 62.100 0.038 0.000 1.152 4 T CB -0.106 68.795 68.868 0.056 0.000 0.864 4 T HN 0.466 nan 8.240 nan 0.000 0.419 5 E N 0.405 120.621 120.200 0.026 0.000 2.153 5 E HA -0.039 4.313 4.350 0.003 0.000 0.194 5 E C 2.243 178.842 176.600 -0.002 0.000 0.988 5 E CA 0.560 56.969 56.400 0.015 0.000 0.811 5 E CB -0.167 29.545 29.700 0.020 0.000 0.746 5 E HN 0.388 nan 8.360 nan 0.000 0.466 6 L N 0.754 121.970 121.223 -0.012 0.000 2.012 6 L HA -0.252 4.089 4.340 0.003 0.000 0.210 6 L C 2.241 179.105 176.870 -0.010 0.000 1.073 6 L CA 1.429 56.256 54.840 -0.023 0.000 0.748 6 L CB -0.222 41.813 42.059 -0.040 0.000 0.891 6 L HN 0.067 nan 8.230 nan 0.000 0.431 7 K N -0.574 119.825 120.400 -0.002 0.000 2.365 7 K HA -0.085 4.236 4.320 0.003 0.000 0.199 7 K C 1.055 177.654 176.600 -0.001 0.000 1.045 7 K CA 0.533 56.822 56.287 0.003 0.000 0.962 7 K CB 0.029 32.535 32.500 0.010 0.000 0.759 7 K HN 0.236 nan 8.250 nan 0.000 0.469 8 N N 0.607 119.306 118.700 -0.001 0.000 2.230 8 N HA -0.036 4.705 4.740 0.003 0.000 0.202 8 N C -0.223 175.283 175.510 -0.005 0.000 1.119 8 N CA 0.267 53.315 53.050 -0.003 0.000 0.851 8 N CB 0.859 39.346 38.487 0.001 0.000 0.990 8 N HN 0.126 nan 8.380 nan 0.000 0.497 9 T N -0.528 114.022 114.554 -0.007 0.000 2.902 9 T HA 0.488 4.840 4.350 0.003 0.000 0.283 9 T C -2.752 171.943 174.700 -0.008 0.000 1.009 9 T CA -1.988 60.107 62.100 -0.008 0.000 1.051 9 T CB 1.735 70.596 68.868 -0.012 0.000 0.999 9 T HN -0.198 nan 8.240 nan 0.000 0.474 10 P HA 0.016 nan 4.420 nan 0.000 0.266 10 P C 1.275 178.572 177.300 -0.006 0.000 1.186 10 P CA -0.318 62.778 63.100 -0.007 0.000 0.767 10 P CB 0.339 32.034 31.700 -0.007 0.000 0.820 11 V N 1.642 121.553 119.914 -0.004 0.000 2.295 11 V HA -0.256 3.865 4.120 0.003 0.000 0.246 11 V C 2.241 178.334 176.094 -0.001 0.000 1.049 11 V CA 2.385 64.684 62.300 -0.001 0.000 1.024 11 V CB -1.937 29.886 31.823 -0.000 0.000 0.648 11 V HN 0.655 nan 8.190 nan 0.000 0.447 12 S N 0.549 116.247 115.700 -0.003 0.000 2.374 12 S HA -0.331 4.140 4.470 0.003 0.000 0.227 12 S C 1.883 176.480 174.600 -0.004 0.000 1.037 12 S CA 2.004 60.203 58.200 -0.003 0.000 1.024 12 S CB -0.557 62.641 63.200 -0.003 0.000 0.861 12 S HN 0.701 nan 8.310 nan 0.000 0.456 13 E N 0.867 121.063 120.200 -0.006 0.000 2.072 13 E HA 0.091 4.442 4.350 0.003 0.000 0.190 13 E C 2.100 178.693 176.600 -0.011 0.000 0.982 13 E CA 0.747 57.142 56.400 -0.009 0.000 0.803 13 E CB -0.216 29.477 29.700 -0.011 0.000 0.755 13 E HN 0.441 nan 8.360 nan 0.000 0.453 14 L N 0.542 121.760 121.223 -0.010 0.000 2.042 14 L HA -0.221 4.120 4.340 0.003 0.000 0.210 14 L C 2.363 179.229 176.870 -0.006 0.000 1.076 14 L CA 1.025 55.859 54.840 -0.010 0.000 0.749 14 L CB -0.308 41.748 42.059 -0.004 0.000 0.893 14 L HN 0.251 nan 8.230 nan 0.000 0.432 15 I N -0.238 120.331 120.570 -0.001 0.000 2.127 15 I HA -0.351 3.821 4.170 0.003 0.000 0.241 15 I C 2.709 178.825 176.117 -0.002 0.000 1.075 15 I CA 2.059 63.361 61.300 0.002 0.000 1.334 15 I CB -0.280 37.722 38.000 0.004 0.000 1.040 15 I HN 0.377 nan 8.210 nan 0.000 0.405 16 T N -0.114 114.437 114.554 -0.005 0.000 2.977 16 T HA -0.158 4.193 4.350 0.003 0.000 0.271 16 T C 1.857 176.550 174.700 -0.012 0.000 1.105 16 T CA 1.037 63.133 62.100 -0.007 0.000 1.116 16 T CB -0.313 68.550 68.868 -0.007 0.000 0.878 16 T HN 0.272 nan 8.240 nan 0.000 0.509 17 L N 0.348 121.561 121.223 -0.017 0.000 2.007 17 L HA 0.153 4.495 4.340 0.003 0.000 0.205 17 L C 3.099 179.954 176.870 -0.024 0.000 1.073 17 L CA 1.686 56.510 54.840 -0.028 0.000 0.744 17 L CB -1.125 40.910 42.059 -0.040 0.000 0.898 17 L HN 0.501 nan 8.230 nan 0.000 0.435 18 G N -0.930 107.860 108.800 -0.016 0.000 2.442 18 G HA2 -0.258 3.703 3.960 0.003 0.000 0.219 18 G HA3 -0.258 3.703 3.960 0.003 0.000 0.219 18 G C 1.357 176.257 174.900 -0.000 0.000 1.141 18 G CA 0.555 45.651 45.100 -0.006 0.000 0.763 18 G HN 0.425 nan 8.290 nan 0.000 0.554 19 E N 0.482 120.682 120.200 -0.000 0.000 2.110 19 E HA -0.114 4.238 4.350 0.003 0.000 0.193 19 E C 2.214 178.814 176.600 -0.001 0.000 0.988 19 E CA 0.770 57.171 56.400 0.002 0.000 0.804 19 E CB -0.019 29.681 29.700 0.001 0.000 0.745 19 E HN 0.291 nan 8.360 nan 0.000 0.458 20 N N 0.106 118.803 118.700 -0.006 0.000 2.396 20 N HA -0.041 4.700 4.740 0.003 0.000 0.180 20 N C 1.409 176.916 175.510 -0.005 0.000 1.028 20 N CA 0.844 53.890 53.050 -0.007 0.000 0.893 20 N CB 0.067 38.546 38.487 -0.013 0.000 0.967 20 N HN 0.214 nan 8.380 nan 0.000 0.440 21 M N -1.164 118.433 119.600 -0.005 0.000 2.556 21 M HA 0.167 4.648 4.480 0.003 0.000 0.245 21 M C 1.001 177.307 176.300 0.010 0.000 1.128 21 M CA 0.402 55.704 55.300 0.003 0.000 1.069 21 M CB 0.481 33.082 32.600 0.001 0.000 1.469 21 M HN 0.226 nan 8.290 nan 0.000 0.494 22 G N 0.951 109.755 108.800 0.008 0.000 2.195 22 G HA2 -0.218 3.743 3.960 0.003 0.000 0.224 22 G HA3 -0.218 3.743 3.960 0.003 0.000 0.224 22 G C 0.036 174.944 174.900 0.012 0.000 0.990 22 G CA -0.575 44.531 45.100 0.010 0.000 0.639 22 G HN 0.336 nan 8.290 nan 0.000 0.514 23 L N 1.815 123.046 121.223 0.014 0.000 2.597 23 L HA 0.321 4.662 4.340 0.003 0.000 0.271 23 L C 0.791 177.672 176.870 0.018 0.000 1.157 23 L CA 0.056 54.907 54.840 0.019 0.000 0.928 23 L CB 0.473 42.545 42.059 0.023 0.000 1.216 23 L HN 0.249 nan 8.230 nan 0.000 0.481 24 E N 3.328 123.539 120.200 0.018 0.000 2.316 24 E HA 0.051 4.403 4.350 0.003 0.000 0.275 24 E C -0.050 176.561 176.600 0.018 0.000 1.029 24 E CA -0.200 56.210 56.400 0.016 0.000 0.871 24 E CB 0.321 30.030 29.700 0.014 0.000 1.022 24 E HN 0.422 nan 8.360 nan 0.000 0.418 25 N N 2.338 121.047 118.700 0.015 0.000 2.652 25 N HA -0.204 4.537 4.740 0.003 0.000 0.281 25 N C -1.173 174.348 175.510 0.020 0.000 1.084 25 N CA 0.477 53.536 53.050 0.015 0.000 0.775 25 N CB -0.638 37.856 38.487 0.013 0.000 0.923 25 N HN 0.319 nan 8.380 nan 0.000 0.558 26 L N -3.049 118.186 121.223 0.021 0.000 3.108 26 L HA 0.678 5.019 4.340 0.003 0.000 0.251 26 L C 1.291 178.174 176.870 0.021 0.000 1.315 26 L CA -0.338 54.518 54.840 0.026 0.000 1.048 26 L CB 0.475 42.555 42.059 0.035 0.000 1.432 26 L HN 0.229 nan 8.230 nan 0.000 0.543 27 A N 0.186 123.016 122.820 0.015 0.000 1.935 27 A HA 0.105 4.427 4.320 0.003 0.000 0.214 27 A C 2.164 179.755 177.584 0.011 0.000 1.178 27 A CA 0.608 52.652 52.037 0.011 0.000 0.640 27 A CB -0.111 18.894 19.000 0.008 0.000 0.825 27 A HN 0.474 nan 8.150 nan 0.000 0.447 28 R N -0.420 120.087 120.500 0.012 0.000 2.480 28 R HA 0.314 4.655 4.340 0.003 0.000 0.277 28 R C -0.348 175.960 176.300 0.012 0.000 1.008 28 R CA -0.158 55.948 56.100 0.010 0.000 1.090 28 R CB -0.116 30.189 30.300 0.008 0.000 1.234 28 R HN 0.645 nan 8.270 nan 0.000 0.549 29 M N -0.759 118.852 119.600 0.018 0.000 2.706 29 M HA 0.478 4.959 4.480 0.003 0.000 0.304 29 M C 0.103 176.414 176.300 0.020 0.000 1.217 29 M CA -1.048 54.265 55.300 0.021 0.000 0.922 29 M CB 1.001 33.621 32.600 0.034 0.000 1.637 29 M HN -0.277 nan 8.290 nan 0.000 0.492 30 R N 1.332 121.844 120.500 0.019 0.000 2.756 30 R HA 0.024 4.366 4.340 0.003 0.000 0.264 30 R C 0.991 177.307 176.300 0.026 0.000 1.026 30 R CA 0.209 56.319 56.100 0.016 0.000 1.121 30 R CB 0.295 30.604 30.300 0.014 0.000 0.999 30 R HN 0.754 nan 8.270 nan 0.000 0.449 31 K N 1.977 122.387 120.400 0.018 0.000 2.089 31 K HA -0.286 4.036 4.320 0.003 0.000 0.210 31 K C 1.750 178.374 176.600 0.041 0.000 1.048 31 K CA 2.049 58.350 56.287 0.022 0.000 0.926 31 K CB 0.185 32.691 32.500 0.010 0.000 0.714 31 K HN 0.413 nan 8.250 nan 0.000 0.448 32 Q N 0.376 120.202 119.800 0.043 0.000 2.079 32 Q HA -0.125 4.216 4.340 0.003 0.000 0.200 32 Q C 1.737 177.809 176.000 0.119 0.000 0.974 32 Q CA 1.664 57.509 55.803 0.069 0.000 0.840 32 Q CB 0.041 28.805 28.738 0.043 0.000 0.898 32 Q HN 0.309 nan 8.270 nan 0.000 0.430 33 D N 0.200 120.657 120.400 0.095 0.000 2.178 33 D HA -0.138 4.503 4.640 0.003 0.000 0.201 33 D C 1.722 178.120 176.300 0.164 0.000 0.980 33 D CA 1.020 55.098 54.000 0.131 0.000 0.842 33 D CB -0.025 40.822 40.800 0.080 0.000 0.948 33 D HN 0.306 nan 8.370 nan 0.000 0.472 34 I N 0.270 120.904 120.570 0.108 0.000 2.439 34 I HA -0.158 4.014 4.170 0.003 0.000 0.251 34 I C 2.326 178.497 176.117 0.090 0.000 1.139 34 I CA 0.367 61.719 61.300 0.086 0.000 1.438 34 I CB 0.040 38.070 38.000 0.050 0.000 1.085 34 I HN -0.100 nan 8.210 nan 0.000 0.427 35 I N 0.012 120.643 120.570 0.102 0.000 2.202 35 I HA -0.309 3.863 4.170 0.003 0.000 0.242 35 I C 2.348 178.534 176.117 0.116 0.000 1.091 35 I CA 1.491 62.839 61.300 0.081 0.000 1.368 35 I CB -0.205 37.838 38.000 0.072 0.000 1.058 35 I HN 0.111 nan 8.210 nan 0.000 0.410 36 F N 1.277 121.268 119.950 0.067 0.000 2.134 36 F HA -0.237 4.292 4.527 0.003 0.000 0.299 36 F C 2.408 178.304 175.800 0.160 0.000 1.097 36 F CA 1.363 59.449 58.000 0.143 0.000 1.264 36 F CB -0.381 38.735 39.000 0.194 0.000 1.001 36 F HN 0.039 nan 8.300 nan 0.000 0.479 37 A N 0.423 123.365 122.820 0.202 0.000 1.883 37 A HA -0.205 4.117 4.320 0.003 0.000 0.217 37 A C 2.130 179.720 177.584 0.011 0.000 1.186 37 A CA 2.216 54.311 52.037 0.097 0.000 0.624 37 A CB -1.208 17.861 19.000 0.115 0.000 0.822 37 A HN 0.419 nan 8.150 nan 0.000 0.444 38 I N -0.751 119.822 120.570 0.006 0.000 2.439 38 I HA -0.159 4.013 4.170 0.003 0.000 0.251 38 I C 2.296 178.389 176.117 -0.039 0.000 1.139 38 I CA 0.696 61.984 61.300 -0.021 0.000 1.438 38 I CB -0.130 37.849 38.000 -0.034 0.000 1.085 38 I HN 0.285 nan 8.210 nan 0.000 0.427 39 L N -0.104 121.063 121.223 -0.093 0.000 2.093 39 L HA -0.209 4.132 4.340 0.003 0.000 0.208 39 L C 2.482 179.387 176.870 0.058 0.000 1.085 39 L CA 1.445 56.189 54.840 -0.159 0.000 0.755 39 L CB -0.268 41.488 42.059 -0.506 0.000 0.904 39 L HN 0.143 nan 8.230 nan 0.000 0.435 40 K N -1.096 119.299 120.400 -0.009 0.000 2.021 40 K HA -0.160 4.161 4.320 0.003 0.000 0.205 40 K C 2.212 178.834 176.600 0.037 0.000 1.047 40 K CA 0.815 57.105 56.287 0.006 0.000 0.943 40 K CB 0.029 32.416 32.500 -0.187 0.000 0.725 40 K HN 0.100 nan 8.250 nan 0.000 0.439 41 Q N 0.454 120.274 119.800 0.034 0.000 2.181 41 Q HA -0.168 4.173 4.340 0.003 0.000 0.205 41 Q C 0.163 176.221 176.000 0.096 0.000 0.980 41 Q CA 1.258 57.090 55.803 0.048 0.000 0.862 41 Q CB -0.230 28.533 28.738 0.041 0.000 0.905 41 Q HN 0.423 nan 8.270 nan 0.000 0.429 42 H N -0.375 118.688 119.070 -0.011 0.000 3.330 42 H HA 0.250 4.807 4.556 0.002 0.000 0.260 42 H C -0.720 174.616 175.328 0.012 0.000 1.439 42 H CA 0.150 56.191 56.048 -0.011 0.000 1.540 42 H CB -0.054 29.688 29.762 -0.033 0.000 1.698 42 H HN 0.070 nan 8.280 nan 0.000 0.516 43 A N 5.277 128.050 122.820 -0.078 0.000 3.234 43 A HA 0.155 4.477 4.320 0.003 0.000 0.247 43 A C 0.775 178.289 177.584 -0.115 0.000 0.938 43 A CA -0.585 51.391 52.037 -0.102 0.000 1.039 43 A CB 0.322 19.298 19.000 -0.040 0.000 1.197 43 A HN 0.607 nan 8.150 nan 0.000 0.498 44 K N -0.091 120.194 120.400 -0.192 0.000 2.493 44 K HA 0.147 4.468 4.320 0.003 0.000 0.201 44 K C 0.542 177.048 176.600 -0.157 0.000 1.355 44 K CA 1.040 57.250 56.287 -0.128 0.000 0.953 44 K CB 0.703 33.161 32.500 -0.069 0.000 1.316 44 K HN 0.634 nan 8.250 nan 0.000 0.522 45 S N 0.084 115.614 115.700 -0.284 0.000 2.489 45 S HA 0.611 5.082 4.470 0.003 0.000 0.291 45 S C 0.247 174.722 174.600 -0.207 0.000 1.151 45 S CA -0.754 57.318 58.200 -0.213 0.000 1.082 45 S CB 1.865 64.962 63.200 -0.173 0.000 1.019 45 S HN 0.202 nan 8.310 nan 0.000 0.492 46 G N 0.243 108.971 108.800 -0.119 0.000 2.476 46 G HA2 0.470 4.432 3.960 0.003 0.000 0.286 46 G HA3 0.470 4.432 3.960 0.003 0.000 0.286 46 G C 0.260 175.102 174.900 -0.098 0.000 1.177 46 G CA -0.393 44.653 45.100 -0.089 0.000 0.870 46 G HN 0.996 nan 8.290 nan 0.000 0.528 47 E N -0.880 119.269 120.200 -0.085 0.000 3.912 47 E HA -0.262 4.090 4.350 0.003 0.000 0.335 47 E C 0.794 177.180 176.600 -0.357 0.000 0.654 47 E CA 1.477 57.816 56.400 -0.101 0.000 1.177 47 E CB -0.624 29.064 29.700 -0.020 0.000 1.650 47 E HN 0.550 nan 8.360 nan 0.000 0.430 48 D N 0.013 120.202 120.400 -0.351 0.000 2.349 48 D HA 0.013 4.655 4.640 0.003 0.000 0.224 48 D C 1.594 177.566 176.300 -0.547 0.000 1.029 48 D CA 0.575 54.262 54.000 -0.521 0.000 0.879 48 D CB -0.143 40.543 40.800 -0.190 0.000 0.906 48 D HN 0.455 nan 8.370 nan 0.000 0.528 49 I N -0.825 119.520 120.570 -0.374 0.000 3.428 49 I HA 0.056 4.227 4.170 0.003 0.000 0.286 49 I C 0.130 176.218 176.117 -0.049 0.000 1.287 49 I CA -0.262 60.948 61.300 -0.150 0.000 1.396 49 I CB -0.850 37.138 38.000 -0.020 0.000 1.062 49 I HN -0.264 nan 8.210 nan 0.000 0.471 50 F N 2.792 122.757 119.950 0.027 0.000 2.000 50 F HA 0.060 4.589 4.527 0.002 0.000 0.460 50 F C 1.185 176.990 175.800 0.008 0.000 0.781 50 F CA 0.289 58.300 58.000 0.018 0.000 1.019 50 F CB -1.184 37.826 39.000 0.016 0.000 0.804 50 F HN 0.178 nan 8.300 nan 0.000 0.523 51 G N 2.599 111.527 108.800 0.213 0.000 2.524 51 G HA2 0.595 4.557 3.960 0.003 0.000 0.310 51 G HA3 0.595 4.557 3.960 0.003 0.000 0.310 51 G C -1.467 173.483 174.900 0.082 0.000 1.279 51 G CA -0.671 44.502 45.100 0.122 0.000 0.974 51 G HN 0.806 nan 8.290 nan 0.000 0.484 52 D N -0.408 120.032 120.400 0.066 0.000 2.579 52 D HA 0.746 5.387 4.640 0.003 0.000 0.257 52 D C -0.098 176.235 176.300 0.055 0.000 1.176 52 D CA -0.486 53.536 54.000 0.038 0.000 0.914 52 D CB 2.138 42.957 40.800 0.030 0.000 1.431 52 D HN 1.171 nan 8.370 nan 0.000 0.454 53 G N -0.801 108.023 108.800 0.040 0.000 2.328 53 G HA2 0.376 4.338 3.960 0.003 0.000 0.295 53 G HA3 0.376 4.338 3.960 0.003 0.000 0.295 53 G C -1.766 173.158 174.900 0.040 0.000 1.413 53 G CA -0.584 44.562 45.100 0.077 0.000 0.817 53 G HN 0.447 nan 8.290 nan 0.000 0.546 54 V N 0.854 120.809 119.914 0.067 0.000 2.407 54 V HA 0.521 4.643 4.120 0.003 0.000 0.278 54 V C 0.493 176.555 176.094 -0.054 0.000 1.037 54 V CA -0.632 61.651 62.300 -0.028 0.000 0.900 54 V CB 1.157 32.912 31.823 -0.113 0.000 0.983 54 V HN 0.839 nan 8.190 nan 0.000 0.459 55 L N 4.497 125.683 121.223 -0.062 0.000 2.416 55 L HA 0.403 4.745 4.340 0.003 0.000 0.272 55 L C 0.120 176.951 176.870 -0.065 0.000 1.161 55 L CA 0.675 55.484 54.840 -0.053 0.000 0.845 55 L CB 0.667 42.690 42.059 -0.060 0.000 1.119 55 L HN 0.837 nan 8.230 nan 0.000 0.464 56 E N 5.091 125.265 120.200 -0.043 0.000 2.182 56 E HA 0.350 4.701 4.350 0.003 0.000 0.258 56 E C -1.151 175.398 176.600 -0.085 0.000 0.879 56 E CA -0.580 55.788 56.400 -0.053 0.000 0.754 56 E CB 0.911 30.592 29.700 -0.033 0.000 1.162 56 E HN 0.702 nan 8.360 nan 0.000 0.419 57 I N 6.327 126.836 120.570 -0.101 0.000 2.308 57 I HA 0.126 4.297 4.170 0.003 0.000 0.293 57 I C 0.246 176.262 176.117 -0.168 0.000 1.078 57 I CA -0.215 60.997 61.300 -0.148 0.000 1.292 57 I CB 0.247 38.189 38.000 -0.097 0.000 1.423 57 I HN 0.433 nan 8.210 nan 0.000 0.493 58 L N 5.461 126.502 121.223 -0.304 0.000 2.472 58 L HA 0.059 4.400 4.340 0.003 0.000 0.260 58 L C 1.637 178.413 176.870 -0.158 0.000 1.209 58 L CA -0.244 54.436 54.840 -0.265 0.000 0.817 58 L CB 0.283 42.071 42.059 -0.452 0.000 1.106 58 L HN 0.533 nan 8.230 nan 0.000 0.479 59 Q N 0.769 120.534 119.800 -0.058 0.000 2.173 59 Q HA -0.234 4.108 4.340 0.003 0.000 0.208 59 Q C 1.297 177.326 176.000 0.048 0.000 0.989 59 Q CA 1.970 57.775 55.803 0.004 0.000 0.872 59 Q CB -0.142 28.615 28.738 0.031 0.000 0.909 59 Q HN 0.606 nan 8.270 nan 0.000 0.420 60 D N -1.998 118.467 120.400 0.108 0.000 2.310 60 D HA 0.050 4.691 4.640 0.003 0.000 0.212 60 D C 1.015 177.469 176.300 0.258 0.000 0.965 60 D CA 1.279 55.431 54.000 0.253 0.000 0.879 60 D CB 0.015 41.141 40.800 0.543 0.000 0.921 60 D HN 0.474 nan 8.370 nan 0.000 0.510 61 G N -0.638 108.238 108.800 0.127 0.000 2.201 61 G HA2 -0.206 3.756 3.960 0.003 0.000 0.212 61 G HA3 -0.206 3.756 3.960 0.003 0.000 0.212 61 G C 0.290 175.258 174.900 0.113 0.000 0.994 61 G CA -0.007 45.151 45.100 0.097 0.000 0.644 61 G HN 0.406 nan 8.290 nan 0.000 0.508 62 F N 0.586 120.539 119.950 0.006 0.000 2.450 62 F HA 0.892 5.420 4.527 0.002 0.000 0.328 62 F C 0.634 176.347 175.800 -0.145 0.000 1.068 62 F CA -0.813 57.130 58.000 -0.095 0.000 1.007 62 F CB 1.299 40.294 39.000 -0.008 0.000 1.251 62 F HN 0.309 nan 8.300 nan 0.000 0.492 63 G N 0.113 108.664 108.800 -0.415 0.000 2.685 63 G HA2 0.697 4.658 3.960 0.003 0.000 0.298 63 G HA3 0.697 4.658 3.960 0.003 0.000 0.298 63 G C -2.379 172.204 174.900 -0.529 0.000 1.277 63 G CA -0.890 43.966 45.100 -0.406 0.000 0.986 63 G HN 0.561 nan 8.290 nan 0.000 0.487 64 F N -0.472 119.397 119.950 -0.135 0.000 2.561 64 F HA 0.421 4.949 4.527 0.002 0.000 0.313 64 F C -0.037 175.733 175.800 -0.050 0.000 1.126 64 F CA -0.585 57.383 58.000 -0.054 0.000 0.918 64 F CB 2.318 41.295 39.000 -0.038 0.000 1.199 64 F HN 0.140 nan 8.300 nan 0.000 0.444 65 L N 5.603 126.922 121.223 0.161 0.000 2.325 65 L HA 0.492 4.833 4.340 0.003 0.000 0.284 65 L C 0.066 177.027 176.870 0.151 0.000 1.089 65 L CA -0.459 54.446 54.840 0.108 0.000 0.836 65 L CB 0.229 42.334 42.059 0.076 0.000 1.184 65 L HN 0.584 nan 8.230 nan 0.000 0.444 66 R N 1.944 122.525 120.500 0.136 0.000 2.758 66 R HA 0.641 4.982 4.340 0.003 0.000 0.265 66 R C -0.314 176.154 176.300 0.280 0.000 1.016 66 R CA -0.749 55.462 56.100 0.184 0.000 1.040 66 R CB 1.488 31.905 30.300 0.196 0.000 1.152 66 R HN 0.585 nan 8.270 nan 0.000 0.503 67 S N -0.386 115.450 115.700 0.226 0.000 2.565 67 S HA 0.417 4.888 4.470 0.003 0.000 0.290 67 S C 0.900 175.441 174.600 -0.098 0.000 1.150 67 S CA -0.397 57.885 58.200 0.137 0.000 1.058 67 S CB 1.911 65.144 63.200 0.054 0.000 1.032 67 S HN 0.733 nan 8.310 nan 0.000 0.510 68 A N 1.782 124.477 122.820 -0.209 0.000 1.969 68 A HA -0.104 4.217 4.320 0.003 0.000 0.218 68 A C 1.906 179.284 177.584 -0.344 0.000 1.169 68 A CA 1.570 53.257 52.037 -0.585 0.000 0.635 68 A CB -0.987 17.859 19.000 -0.257 0.000 0.810 68 A HN 1.030 nan 8.150 nan 0.000 0.445 69 D N 0.690 120.992 120.400 -0.163 0.000 2.221 69 D HA -0.153 4.489 4.640 0.003 0.000 0.204 69 D C 1.299 177.535 176.300 -0.106 0.000 0.982 69 D CA 1.716 55.655 54.000 -0.101 0.000 0.857 69 D CB -0.127 40.645 40.800 -0.047 0.000 0.934 69 D HN 0.483 nan 8.370 nan 0.000 0.475 70 S N -0.974 114.651 115.700 -0.125 0.000 2.562 70 S HA 0.287 4.759 4.470 0.003 0.000 0.246 70 S C 0.261 174.777 174.600 -0.140 0.000 1.056 70 S CA -0.243 57.897 58.200 -0.100 0.000 1.042 70 S CB 0.124 63.291 63.200 -0.053 0.000 0.822 70 S HN 0.098 nan 8.310 nan 0.000 0.465 71 S N 1.423 116.969 115.700 -0.257 0.000 3.486 71 S HA -0.227 4.244 4.470 0.003 0.000 0.371 71 S C -0.210 174.281 174.600 -0.181 0.000 1.001 71 S CA 0.915 58.925 58.200 -0.317 0.000 1.164 71 S CB -1.972 61.154 63.200 -0.124 0.000 0.911 71 S HN 0.953 nan 8.310 nan 0.000 0.472 72 Y N -4.652 115.651 120.300 0.005 0.000 4.177 72 Y HA -0.240 4.312 4.550 0.003 0.000 0.227 72 Y C 0.497 176.383 175.900 -0.023 0.000 1.154 72 Y CA 0.438 58.537 58.100 -0.002 0.000 1.887 72 Y CB -2.133 36.334 38.460 0.011 0.000 1.594 72 Y HN 0.536 nan 8.280 nan 0.000 0.668 73 L N 1.276 122.531 121.223 0.054 0.000 2.477 73 L HA 0.536 4.878 4.340 0.003 0.000 0.272 73 L C 0.909 177.770 176.870 -0.014 0.000 1.157 73 L CA 0.214 55.058 54.840 0.007 0.000 0.889 73 L CB 0.426 42.471 42.059 -0.022 0.000 1.158 73 L HN 0.284 nan 8.230 nan 0.000 0.473 74 A N 3.972 126.762 122.820 -0.049 0.000 2.462 74 A HA 0.620 4.941 4.320 0.003 0.000 0.243 74 A C 0.489 177.994 177.584 -0.131 0.000 1.076 74 A CA 0.554 52.516 52.037 -0.125 0.000 0.773 74 A CB -0.093 18.800 19.000 -0.178 0.000 1.010 74 A HN 1.017 nan 8.150 nan 0.000 0.493 75 G N 0.544 109.233 108.800 -0.184 0.000 2.548 75 G HA2 0.512 4.473 3.960 0.003 0.000 0.301 75 G HA3 0.512 4.473 3.960 0.003 0.000 0.301 75 G C -2.671 172.138 174.900 -0.152 0.000 1.349 75 G CA -0.411 44.614 45.100 -0.125 0.000 0.792 75 G HN 0.251 nan 8.290 nan 0.000 0.481 76 P HA 0.042 nan 4.420 nan 0.000 0.221 76 P C 0.154 177.534 177.300 0.132 0.000 1.145 76 P CA 1.395 64.489 63.100 -0.011 0.000 0.795 76 P CB 0.198 31.822 31.700 -0.127 0.000 0.775 77 D N -1.570 118.933 120.400 0.172 0.000 3.010 77 D HA 0.131 4.773 4.640 0.003 0.000 0.347 77 D C -0.737 175.670 176.300 0.178 0.000 1.340 77 D CA -0.331 53.860 54.000 0.318 0.000 0.858 77 D CB 0.265 41.245 40.800 0.301 0.000 1.111 77 D HN 0.022 nan 8.370 nan 0.000 0.482 78 D N 1.011 121.467 120.400 0.093 0.000 2.229 78 D HA 0.359 5.001 4.640 0.003 0.000 0.249 78 D C 0.806 177.328 176.300 0.370 0.000 1.027 78 D CA -0.418 53.678 54.000 0.160 0.000 0.923 78 D CB 2.237 43.056 40.800 0.032 0.000 1.174 78 D HN 0.245 nan 8.370 nan 0.000 0.443 79 I N 1.769 122.551 120.570 0.353 0.000 2.371 79 I HA 0.059 4.231 4.170 0.003 0.000 0.290 79 I C 0.037 176.318 176.117 0.273 0.000 1.028 79 I CA -0.810 60.697 61.300 0.345 0.000 1.345 79 I CB 0.412 38.542 38.000 0.218 0.000 1.407 79 I HN 0.272 nan 8.210 nan 0.000 0.501 80 Y N 7.339 127.720 120.300 0.135 0.000 2.442 80 Y HA 0.291 4.842 4.550 0.002 0.000 0.330 80 Y C -0.470 175.342 175.900 -0.147 0.000 1.129 80 Y CA -0.094 57.855 58.100 -0.252 0.000 1.365 80 Y CB 0.726 39.164 38.460 -0.035 0.000 1.233 80 Y HN 0.256 nan 8.280 nan 0.000 0.529 81 V N 7.104 126.390 119.914 -1.046 0.000 2.409 81 V HA 0.269 4.391 4.120 0.003 0.000 0.291 81 V C -0.203 175.362 176.094 -0.882 0.000 1.020 81 V CA -0.723 61.174 62.300 -0.673 0.000 0.848 81 V CB 1.359 32.974 31.823 -0.346 0.000 0.990 81 V HN 0.912 nan 8.190 nan 0.000 0.430 82 S N 5.707 121.149 115.700 -0.430 0.000 2.585 82 S HA 0.316 4.787 4.470 0.003 0.000 0.273 82 S C -1.645 172.928 174.600 -0.045 0.000 1.339 82 S CA -0.767 57.361 58.200 -0.119 0.000 1.028 82 S CB 1.382 64.644 63.200 0.103 0.000 0.906 82 S HN 0.500 nan 8.310 nan 0.000 0.528 83 P HA -0.114 nan 4.420 nan 0.000 0.215 83 P C 1.839 179.153 177.300 0.022 0.000 1.153 83 P CA 1.549 64.678 63.100 0.049 0.000 0.853 83 P CB -0.110 31.644 31.700 0.090 0.000 0.788 84 S N -0.815 114.902 115.700 0.029 0.000 2.368 84 S HA -0.256 4.215 4.470 0.003 0.000 0.225 84 S C 1.994 176.585 174.600 -0.015 0.000 1.030 84 S CA 1.457 59.660 58.200 0.005 0.000 0.999 84 S CB -0.824 62.386 63.200 0.016 0.000 0.844 84 S HN 0.159 nan 8.310 nan 0.000 0.459 85 Q N 0.040 119.849 119.800 0.016 0.000 2.119 85 Q HA 0.052 4.394 4.340 0.003 0.000 0.201 85 Q C 2.227 178.268 176.000 0.068 0.000 0.972 85 Q CA 1.597 57.435 55.803 0.059 0.000 0.847 85 Q CB -0.254 28.547 28.738 0.105 0.000 0.903 85 Q HN 0.599 nan 8.270 nan 0.000 0.433 86 I N 0.269 120.853 120.570 0.024 0.000 2.179 86 I HA -0.306 3.866 4.170 0.003 0.000 0.242 86 I C 2.450 178.572 176.117 0.008 0.000 1.088 86 I CA 1.136 62.448 61.300 0.021 0.000 1.357 86 I CB -0.160 37.833 38.000 -0.012 0.000 1.051 86 I HN 0.123 nan 8.210 nan 0.000 0.409 87 R N 0.223 120.712 120.500 -0.018 0.000 2.094 87 R HA -0.239 4.102 4.340 0.003 0.000 0.239 87 R C 2.507 178.753 176.300 -0.090 0.000 1.137 87 R CA 1.905 57.981 56.100 -0.041 0.000 0.943 87 R CB -0.336 29.938 30.300 -0.043 0.000 0.850 87 R HN 0.239 nan 8.270 nan 0.000 0.433 88 R N -0.620 119.778 120.500 -0.171 0.000 2.080 88 R HA -0.136 4.206 4.340 0.003 0.000 0.236 88 R C 0.868 176.867 176.300 -0.502 0.000 1.137 88 R CA 1.712 57.565 56.100 -0.411 0.000 0.943 88 R CB -0.060 29.853 30.300 -0.645 0.000 0.846 88 R HN 0.163 nan 8.270 nan 0.000 0.431 89 F N 0.360 120.306 119.950 -0.008 0.000 2.684 89 F HA 0.247 4.775 4.527 0.002 0.000 0.298 89 F C 0.422 176.217 175.800 -0.008 0.000 1.120 89 F CA -0.533 57.462 58.000 -0.007 0.000 1.332 89 F CB -0.028 38.966 39.000 -0.011 0.000 0.986 89 F HN 0.072 nan 8.300 nan 0.000 0.524 90 N N 1.520 120.269 118.700 0.083 0.000 2.721 90 N HA -0.225 4.517 4.740 0.003 0.000 0.249 90 N C -0.240 175.308 175.510 0.065 0.000 1.072 90 N CA 0.262 53.344 53.050 0.054 0.000 0.710 90 N CB -1.088 37.426 38.487 0.046 0.000 0.993 90 N HN 0.290 nan 8.380 nan 0.000 0.547 91 L N -0.224 121.044 121.223 0.075 0.000 2.499 91 L HA 0.109 4.450 4.340 0.003 0.000 0.281 91 L C 1.213 178.096 176.870 0.022 0.000 1.234 91 L CA 0.664 55.534 54.840 0.050 0.000 0.839 91 L CB 0.335 42.418 42.059 0.040 0.000 1.104 91 L HN 0.177 nan 8.230 nan 0.000 0.500 92 R N 0.142 120.651 120.500 0.015 0.000 2.725 92 R HA 0.276 4.618 4.340 0.003 0.000 0.277 92 R C -0.603 175.696 176.300 -0.002 0.000 0.987 92 R CA -0.680 55.428 56.100 0.013 0.000 0.901 92 R CB 2.260 32.583 30.300 0.037 0.000 1.207 92 R HN 0.665 nan 8.270 nan 0.000 0.463 93 T N -0.462 114.087 114.554 -0.009 0.000 2.888 93 T HA 0.350 4.702 4.350 0.003 0.000 0.301 93 T C 1.060 175.751 174.700 -0.015 0.000 1.001 93 T CA 1.347 63.432 62.100 -0.025 0.000 1.147 93 T CB 0.685 69.533 68.868 -0.033 0.000 0.931 93 T HN 0.805 nan 8.240 nan 0.000 0.541 94 G N 3.974 112.746 108.800 -0.047 0.000 2.391 94 G HA2 -0.172 3.790 3.960 0.003 0.000 0.204 94 G HA3 -0.172 3.790 3.960 0.003 0.000 0.204 94 G C -0.039 174.833 174.900 -0.045 0.000 1.012 94 G CA -0.059 45.012 45.100 -0.047 0.000 0.651 94 G HN 0.790 nan 8.290 nan 0.000 0.494 95 D N 1.650 122.030 120.400 -0.034 0.000 2.478 95 D HA 0.394 5.036 4.640 0.003 0.000 0.234 95 D C 0.135 176.379 176.300 -0.093 0.000 1.154 95 D CA 1.104 55.074 54.000 -0.049 0.000 0.874 95 D CB 0.840 41.619 40.800 -0.035 0.000 1.198 95 D HN 0.144 nan 8.370 nan 0.000 0.455 96 T N 2.843 117.302 114.554 -0.159 0.000 2.788 96 T HA 0.492 4.844 4.350 0.003 0.000 0.296 96 T C 0.239 174.767 174.700 -0.287 0.000 1.009 96 T CA -0.444 61.522 62.100 -0.222 0.000 0.949 96 T CB 0.377 69.045 68.868 -0.333 0.000 0.946 96 T HN 0.125 nan 8.240 nan 0.000 0.453 97 I N 1.992 122.448 120.570 -0.190 0.000 2.562 97 I HA 0.518 4.690 4.170 0.003 0.000 0.301 97 I C 0.403 176.433 176.117 -0.146 0.000 1.003 97 I CA -0.283 60.908 61.300 -0.182 0.000 1.127 97 I CB 2.153 40.075 38.000 -0.129 0.000 1.304 97 I HN 0.467 nan 8.210 nan 0.000 0.446 98 S N 1.872 117.477 115.700 -0.159 0.000 2.638 98 S HA 0.978 5.449 4.470 0.003 0.000 0.302 98 S C -0.189 174.356 174.600 -0.092 0.000 1.096 98 S CA -0.294 57.840 58.200 -0.110 0.000 0.953 98 S CB 2.033 65.153 63.200 -0.133 0.000 1.107 98 S HN 1.056 nan 8.310 nan 0.000 0.503 99 G N 1.220 109.994 108.800 -0.043 0.000 2.369 99 G HA2 0.210 4.171 3.960 0.003 0.000 0.293 99 G HA3 0.210 4.171 3.960 0.003 0.000 0.293 99 G C -2.125 172.862 174.900 0.144 0.000 1.301 99 G CA -1.054 44.044 45.100 -0.004 0.000 0.913 99 G HN 0.575 nan 8.290 nan 0.000 0.540 100 K N 0.025 120.550 120.400 0.207 0.000 2.270 100 K HA 0.618 4.939 4.320 0.003 0.000 0.276 100 K C 0.870 177.583 176.600 0.189 0.000 1.023 100 K CA -0.138 56.316 56.287 0.279 0.000 0.955 100 K CB 1.163 33.817 32.500 0.257 0.000 0.975 100 K HN 0.641 nan 8.250 nan 0.000 0.471 101 I N -1.455 119.229 120.570 0.189 0.000 3.436 101 I HA 0.677 4.848 4.170 0.003 0.000 0.296 101 I C -0.821 175.440 176.117 0.239 0.000 1.143 101 I CA -1.470 59.962 61.300 0.221 0.000 1.009 101 I CB 2.030 40.183 38.000 0.255 0.000 1.301 101 I HN 0.609 nan 8.210 nan 0.000 0.503 102 R N -0.184 120.504 120.500 0.314 0.000 2.629 102 R HA 0.641 4.983 4.340 0.003 0.000 0.266 102 R C -3.245 173.124 176.300 0.116 0.000 1.051 102 R CA -1.620 54.614 56.100 0.224 0.000 0.895 102 R CB 0.778 31.146 30.300 0.112 0.000 1.246 102 R HN 0.275 nan 8.270 nan 0.000 0.459 103 P HA 0.101 nan 4.420 nan 0.000 0.270 103 P C -2.371 174.695 177.300 -0.390 0.000 1.227 103 P CA -0.926 61.794 63.100 -0.634 0.000 0.788 103 P CB -0.015 31.472 31.700 -0.355 0.000 0.926 104 P HA 0.097 nan 4.420 nan 0.000 0.271 104 P C 0.114 177.324 177.300 -0.149 0.000 1.216 104 P CA 0.225 63.204 63.100 -0.202 0.000 0.771 104 P CB 1.037 32.647 31.700 -0.150 0.000 0.864 105 K N 1.367 121.699 120.400 -0.112 0.000 2.029 105 K HA 0.044 4.365 4.320 0.003 0.000 0.205 105 K C 0.673 177.227 176.600 -0.077 0.000 1.042 105 K CA 0.977 57.213 56.287 -0.086 0.000 0.949 105 K CB 0.292 32.750 32.500 -0.071 0.000 0.740 105 K HN 0.565 nan 8.250 nan 0.000 0.442 106 E N -2.336 117.814 120.200 -0.083 0.000 2.745 106 E HA 0.162 4.513 4.350 0.003 0.000 0.306 106 E C -0.598 175.951 176.600 -0.085 0.000 1.090 106 E CA 0.185 56.541 56.400 -0.073 0.000 0.893 106 E CB 1.103 30.768 29.700 -0.058 0.000 1.205 106 E HN 0.280 nan 8.360 nan 0.000 0.438 107 G N 2.795 111.544 108.800 -0.084 0.000 2.270 107 G HA2 -0.345 3.617 3.960 0.003 0.000 0.268 107 G HA3 -0.345 3.617 3.960 0.003 0.000 0.268 107 G C 0.210 175.033 174.900 -0.129 0.000 0.982 107 G CA 1.102 46.145 45.100 -0.095 0.000 0.628 107 G HN 0.495 nan 8.290 nan 0.000 0.544 108 E N -0.882 119.234 120.200 -0.140 0.000 2.371 108 E HA 0.630 4.981 4.350 0.003 0.000 0.257 108 E C 1.231 177.706 176.600 -0.209 0.000 1.134 108 E CA -0.441 55.852 56.400 -0.178 0.000 0.919 108 E CB 0.725 30.329 29.700 -0.159 0.000 1.025 108 E HN 0.280 nan 8.360 nan 0.000 0.438 109 R N 0.263 120.571 120.500 -0.320 0.000 2.568 109 R HA 0.137 4.479 4.340 0.003 0.000 0.254 109 R C -0.676 175.274 176.300 -0.584 0.000 0.925 109 R CA -0.017 55.750 56.100 -0.554 0.000 1.025 109 R CB 0.714 30.487 30.300 -0.878 0.000 1.428 109 R HN 0.401 nan 8.270 nan 0.000 0.573 110 Y N -1.215 119.178 120.300 0.154 0.000 2.545 110 Y HA 0.387 4.938 4.550 0.002 0.000 0.348 110 Y C -0.180 175.906 175.900 0.310 0.000 1.002 110 Y CA -1.827 56.479 58.100 0.343 0.000 1.039 110 Y CB 0.636 39.373 38.460 0.462 0.000 1.271 110 Y HN -0.233 nan 8.280 nan 0.000 0.467 111 F N 1.356 121.631 119.950 0.542 0.000 2.545 111 F HA 0.397 4.926 4.527 0.002 0.000 0.348 111 F C 0.601 176.600 175.800 0.331 0.000 1.163 111 F CA 0.357 58.562 58.000 0.342 0.000 1.331 111 F CB 0.446 39.612 39.000 0.277 0.000 1.138 111 F HN 0.507 nan 8.300 nan 0.000 0.602 112 A N 3.473 126.534 122.820 0.401 0.000 2.371 112 A HA 0.598 4.920 4.320 0.003 0.000 0.311 112 A C -1.332 176.409 177.584 0.261 0.000 1.068 112 A CA -0.846 51.396 52.037 0.341 0.000 0.744 112 A CB 1.198 20.374 19.000 0.293 0.000 1.239 112 A HN 0.746 nan 8.150 nan 0.000 0.435 113 L N 2.979 124.324 121.223 0.203 0.000 2.530 113 L HA 0.268 4.610 4.340 0.003 0.000 0.273 113 L C 0.688 177.639 176.870 0.136 0.000 1.141 113 L CA 0.190 55.115 54.840 0.142 0.000 0.905 113 L CB 0.448 42.553 42.059 0.077 0.000 1.202 113 L HN 0.817 nan 8.230 nan 0.000 0.473 114 L N 4.074 125.378 121.223 0.134 0.000 2.316 114 L HA 0.367 4.709 4.340 0.003 0.000 0.207 114 L C 0.365 177.302 176.870 0.111 0.000 1.070 114 L CA 0.594 55.507 54.840 0.122 0.000 0.820 114 L CB 0.070 42.199 42.059 0.117 0.000 0.992 114 L HN 0.582 nan 8.230 nan 0.000 0.466 115 K N 0.032 120.492 120.400 0.099 0.000 2.463 115 K HA 0.474 4.796 4.320 0.003 0.000 0.255 115 K C -1.405 175.201 176.600 0.010 0.000 0.942 115 K CA -0.654 55.677 56.287 0.073 0.000 0.814 115 K CB 2.211 34.757 32.500 0.077 0.000 1.122 115 K HN -0.161 nan 8.250 nan 0.000 0.425 116 V N 4.720 124.598 119.914 -0.060 0.000 2.427 116 V HA 0.046 4.168 4.120 0.003 0.000 0.268 116 V C 0.379 176.326 176.094 -0.245 0.000 1.046 116 V CA -0.107 62.050 62.300 -0.238 0.000 0.970 116 V CB 0.927 32.379 31.823 -0.619 0.000 1.001 116 V HN 0.761 nan 8.190 nan 0.000 0.476 117 N N 3.230 121.814 118.700 -0.193 0.000 2.499 117 N HA 0.130 4.872 4.740 0.003 0.000 0.182 117 N C 0.443 175.843 175.510 -0.184 0.000 1.034 117 N CA 0.369 53.319 53.050 -0.167 0.000 0.882 117 N CB 0.600 38.994 38.487 -0.154 0.000 1.125 117 N HN 0.748 nan 8.380 nan 0.000 0.436 118 E N -0.259 119.818 120.200 -0.204 0.000 2.317 118 E HA 0.548 4.899 4.350 0.003 0.000 0.270 118 E C -1.560 174.887 176.600 -0.256 0.000 0.885 118 E CA -0.586 55.692 56.400 -0.204 0.000 0.760 118 E CB 2.831 32.429 29.700 -0.170 0.000 1.227 118 E HN -0.300 nan 8.360 nan 0.000 0.434 119 V N 4.263 124.031 119.914 -0.243 0.000 2.525 119 V HA 0.232 4.354 4.120 0.003 0.000 0.299 119 V C -0.484 175.443 176.094 -0.277 0.000 1.034 119 V CA -0.949 61.210 62.300 -0.235 0.000 0.863 119 V CB 1.603 33.339 31.823 -0.146 0.000 0.999 119 V HN 0.838 nan 8.190 nan 0.000 0.423 120 N N 4.769 123.222 118.700 -0.411 0.000 2.714 120 N HA -0.248 4.493 4.740 0.003 0.000 0.252 120 N C -0.028 175.171 175.510 -0.517 0.000 1.014 120 N CA 1.021 53.754 53.050 -0.528 0.000 0.735 120 N CB -1.016 37.277 38.487 -0.325 0.000 0.924 120 N HN 0.845 nan 8.380 nan 0.000 0.540 121 F N -2.611 117.218 119.950 -0.202 0.000 3.039 121 F HA -0.252 4.277 4.527 0.003 0.000 0.287 121 F C 0.615 176.300 175.800 -0.191 0.000 0.956 121 F CA 0.864 58.759 58.000 -0.175 0.000 0.971 121 F CB -1.425 37.485 39.000 -0.151 0.000 0.943 121 F HN 0.259 nan 8.300 nan 0.000 0.766 122 D N -0.296 120.047 120.400 -0.095 0.000 2.599 122 D HA 0.305 4.946 4.640 0.003 0.000 0.252 122 D C -0.633 175.639 176.300 -0.048 0.000 1.232 122 D CA -0.908 53.060 54.000 -0.054 0.000 0.819 122 D CB 1.397 42.165 40.800 -0.053 0.000 1.401 122 D HN 0.018 nan 8.370 nan 0.000 0.429 123 K N 2.044 122.436 120.400 -0.012 0.000 2.453 123 K HA 0.113 4.435 4.320 0.003 0.000 0.280 123 K C -1.737 174.851 176.600 -0.021 0.000 1.045 123 K CA -0.940 55.336 56.287 -0.018 0.000 1.059 123 K CB 0.518 33.024 32.500 0.010 0.000 0.901 123 K HN 0.149 nan 8.250 nan 0.000 0.475 124 P HA -0.167 nan 4.420 nan 0.000 0.231 124 P C -0.181 177.151 177.300 0.052 0.000 1.154 124 P CA 1.111 64.126 63.100 -0.142 0.000 0.762 124 P CB 0.206 31.639 31.700 -0.444 0.000 0.790 125 E N -0.832 119.418 120.200 0.084 0.000 2.370 125 E HA 0.175 4.526 4.350 0.003 0.000 0.194 125 E C 0.024 176.680 176.600 0.094 0.000 1.057 125 E CA 0.067 56.543 56.400 0.127 0.000 1.011 125 E CB -0.189 29.574 29.700 0.105 0.000 1.132 125 E HN 0.335 nan 8.360 nan 0.000 0.450 130 K N 0.898 121.265 120.400 -0.054 0.000 2.591 130 K HA 0.048 4.369 4.320 0.003 0.000 0.280 130 K C 0.272 176.858 176.600 -0.025 0.000 0.964 130 K CA 0.458 56.728 56.287 -0.027 0.000 1.014 130 K CB 1.014 33.498 32.500 -0.027 0.000 0.877 130 K HN 0.463 nan 8.250 nan 0.000 0.502 131 I N 3.058 123.646 120.570 0.029 0.000 2.499 131 I HA -0.048 4.124 4.170 0.003 0.000 0.296 131 I C 1.337 177.447 176.117 -0.013 0.000 0.992 131 I CA -0.263 61.086 61.300 0.081 0.000 1.297 131 I CB 1.003 39.148 38.000 0.243 0.000 1.410 131 I HN 0.635 nan 8.210 nan 0.000 0.507 132 L N 6.278 127.346 121.223 -0.258 0.000 2.089 132 L HA -0.249 4.092 4.340 0.003 0.000 0.213 132 L C 1.551 178.185 176.870 -0.393 0.000 1.079 132 L CA 2.232 56.792 54.840 -0.466 0.000 0.758 132 L CB -0.319 41.284 42.059 -0.759 0.000 0.891 132 L HN 0.648 nan 8.230 nan 0.000 0.433 133 F N -0.004 119.926 119.950 -0.033 0.000 2.546 133 F HA -0.102 4.427 4.527 0.003 0.000 0.298 133 F C 2.117 177.901 175.800 -0.026 0.000 1.120 133 F CA 0.885 58.868 58.000 -0.029 0.000 1.456 133 F CB -0.454 38.532 39.000 -0.024 0.000 1.088 133 F HN 0.327 nan 8.300 nan 0.000 0.572 134 E N -0.902 119.362 120.200 0.108 0.000 2.526 134 E HA 0.096 4.448 4.350 0.003 0.000 0.208 134 E C -0.290 176.312 176.600 0.003 0.000 0.997 134 E CA -0.269 56.162 56.400 0.052 0.000 0.961 134 E CB -0.281 29.450 29.700 0.052 0.000 1.030 134 E HN 0.160 nan 8.360 nan 0.000 0.483 135 N N 2.048 120.729 118.700 -0.032 0.000 2.492 135 N HA 0.135 4.876 4.740 0.003 0.000 0.262 135 N C -0.133 175.352 175.510 -0.042 0.000 1.202 135 N CA 0.183 53.204 53.050 -0.049 0.000 0.926 135 N CB 0.894 39.330 38.487 -0.084 0.000 1.078 135 N HN 0.182 nan 8.380 nan 0.000 0.454 136 L N 1.122 122.324 121.223 -0.035 0.000 2.417 136 L HA 0.223 4.564 4.340 0.003 0.000 0.268 136 L C 0.849 177.694 176.870 -0.041 0.000 1.158 136 L CA -0.283 54.538 54.840 -0.031 0.000 0.819 136 L CB 0.465 42.510 42.059 -0.024 0.000 1.112 136 L HN 0.548 nan 8.230 nan 0.000 0.458 137 T N -0.016 114.515 114.554 -0.039 0.000 2.947 137 T HA 0.495 4.847 4.350 0.003 0.000 0.337 137 T C -2.228 172.448 174.700 -0.041 0.000 1.139 137 T CA -1.722 60.349 62.100 -0.048 0.000 0.992 137 T CB 0.738 69.575 68.868 -0.051 0.000 1.043 137 T HN 0.237 nan 8.240 nan 0.000 0.498 138 P HA 0.272 nan 4.420 nan 0.000 0.272 138 P C 0.483 177.758 177.300 -0.041 0.000 1.230 138 P CA -0.757 62.322 63.100 -0.036 0.000 0.788 138 P CB 0.548 32.228 31.700 -0.033 0.000 0.949 139 L N 0.683 121.886 121.223 -0.034 0.000 2.821 139 L HA 0.004 4.345 4.340 0.003 0.000 0.254 139 L C 1.794 178.642 176.870 -0.038 0.000 1.151 139 L CA 1.515 56.334 54.840 -0.035 0.000 0.937 139 L CB -2.323 39.721 42.059 -0.025 0.000 1.141 139 L HN 0.710 nan 8.230 nan 0.000 0.425 140 H N -2.458 116.587 119.070 -0.043 0.000 2.740 140 H HA -0.121 4.437 4.556 0.003 0.000 0.306 140 H C 1.067 176.370 175.328 -0.041 0.000 1.096 140 H CA 0.666 56.686 56.048 -0.048 0.000 1.155 140 H CB -2.019 27.707 29.762 -0.061 0.000 1.367 140 H HN 0.566 nan 8.280 nan 0.000 0.387 141 A N -0.137 122.664 122.820 -0.032 0.000 3.201 141 A HA 0.484 4.805 4.320 0.003 0.000 0.312 141 A C 1.043 178.614 177.584 -0.022 0.000 1.011 141 A CA 0.280 52.302 52.037 -0.025 0.000 0.987 141 A CB -0.199 18.791 19.000 -0.017 0.000 1.060 141 A HN 0.802 nan 8.150 nan 0.000 0.505 142 N N 0.249 118.933 118.700 -0.026 0.000 2.324 142 N HA 0.017 4.759 4.740 0.003 0.000 0.192 142 N C 0.685 176.182 175.510 -0.022 0.000 1.046 142 N CA 0.907 53.944 53.050 -0.022 0.000 0.898 142 N CB 0.075 38.548 38.487 -0.024 0.000 1.079 142 N HN 0.491 nan 8.380 nan 0.000 0.456 143 S N 0.898 116.579 115.700 -0.031 0.000 2.474 143 S HA 0.468 4.940 4.470 0.003 0.000 0.321 143 S C -0.453 174.119 174.600 -0.047 0.000 1.080 143 S CA -0.922 57.258 58.200 -0.032 0.000 1.106 143 S CB 2.153 65.334 63.200 -0.032 0.000 0.984 143 S HN 0.163 nan 8.310 nan 0.000 0.464 144 R N 2.674 123.155 120.500 -0.032 0.000 2.543 144 R HA 0.363 4.704 4.340 0.003 0.000 0.277 144 R C -0.760 175.499 176.300 -0.068 0.000 1.074 144 R CA -0.133 55.947 56.100 -0.034 0.000 1.076 144 R CB 0.047 30.345 30.300 -0.004 0.000 0.993 144 R HN 0.839 nan 8.270 nan 0.000 0.459 145 L N 5.040 126.197 121.223 -0.110 0.000 2.603 145 L HA 0.410 4.752 4.340 0.003 0.000 0.242 145 L C 0.499 177.422 176.870 0.088 0.000 1.169 145 L CA -0.476 54.215 54.840 -0.247 0.000 1.029 145 L CB 0.343 42.168 42.059 -0.389 0.000 1.361 145 L HN 0.600 nan 8.230 nan 0.000 0.439 146 R N 1.380 122.004 120.500 0.206 0.000 2.697 146 R HA 0.191 4.532 4.340 0.003 0.000 0.265 146 R C 0.021 176.449 176.300 0.214 0.000 1.009 146 R CA 0.540 56.739 56.100 0.165 0.000 1.099 146 R CB 0.561 30.925 30.300 0.107 0.000 0.965 146 R HN 0.319 nan 8.270 nan 0.000 0.428 153 S N -0.580 115.114 115.700 -0.009 0.000 2.652 153 S HA 0.533 5.005 4.470 0.003 0.000 0.267 153 S C 2.141 176.734 174.600 -0.012 0.000 1.201 153 S CA 1.120 59.312 58.200 -0.012 0.000 0.996 153 S CB 1.007 64.196 63.200 -0.019 0.000 1.054 153 S HN 0.822 nan 8.310 nan 0.000 0.561 154 T N -0.777 113.777 114.554 -0.000 0.000 2.896 154 T HA 0.020 4.371 4.350 0.003 0.000 0.263 154 T C 1.426 176.148 174.700 0.037 0.000 1.050 154 T CA 1.151 63.258 62.100 0.011 0.000 1.140 154 T CB -0.842 68.068 68.868 0.070 0.000 0.877 154 T HN 0.739 nan 8.240 nan 0.000 0.457 155 E N 1.307 121.528 120.200 0.035 0.000 2.187 155 E HA -0.220 4.132 4.350 0.003 0.000 0.199 155 E C 1.599 178.215 176.600 0.027 0.000 1.004 155 E CA 1.623 58.043 56.400 0.033 0.000 0.813 155 E CB -0.336 29.367 29.700 0.006 0.000 0.736 155 E HN 0.594 nan 8.360 nan 0.000 0.468 156 D N -0.300 120.109 120.400 0.014 0.000 2.349 156 D HA 0.014 4.655 4.640 0.003 0.000 0.224 156 D C 1.634 177.945 176.300 0.018 0.000 1.029 156 D CA 0.096 54.107 54.000 0.018 0.000 0.879 156 D CB 0.197 41.005 40.800 0.014 0.000 0.906 156 D HN 0.046 nan 8.370 nan 0.000 0.528 157 L N -0.511 120.717 121.223 0.009 0.000 2.072 157 L HA -0.075 4.266 4.340 0.003 0.000 0.205 157 L C 2.415 179.306 176.870 0.035 0.000 1.079 157 L CA 1.020 55.860 54.840 -0.001 0.000 0.752 157 L CB -0.699 41.324 42.059 -0.059 0.000 0.906 157 L HN 0.002 nan 8.230 nan 0.000 0.436 158 T N 0.224 114.812 114.554 0.056 0.000 2.597 158 T HA -0.343 4.009 4.350 0.003 0.000 0.267 158 T C 2.033 176.768 174.700 0.058 0.000 1.053 158 T CA 1.845 63.985 62.100 0.067 0.000 1.165 158 T CB -0.519 68.389 68.868 0.067 0.000 0.863 158 T HN 0.467 nan 8.240 nan 0.000 0.427 159 A N 1.689 124.541 122.820 0.052 0.000 1.892 159 A HA -0.224 4.097 4.320 0.003 0.000 0.218 159 A C 2.396 180.011 177.584 0.052 0.000 1.188 159 A CA 2.016 54.086 52.037 0.054 0.000 0.631 159 A CB -0.592 18.442 19.000 0.056 0.000 0.822 159 A HN 0.504 nan 8.150 nan 0.000 0.447 160 R N -1.021 119.507 120.500 0.047 0.000 2.073 160 R HA -0.017 4.325 4.340 0.003 0.000 0.229 160 R C 2.069 178.404 176.300 0.058 0.000 1.120 160 R CA 1.247 57.374 56.100 0.045 0.000 0.967 160 R CB -0.576 29.744 30.300 0.033 0.000 0.862 160 R HN 0.386 nan 8.270 nan 0.000 0.436 161 V N 1.959 121.915 119.914 0.071 0.000 2.295 161 V HA -0.252 3.869 4.120 0.003 0.000 0.246 161 V C 2.333 178.493 176.094 0.110 0.000 1.049 161 V CA 1.666 64.036 62.300 0.116 0.000 1.024 161 V CB -0.473 31.425 31.823 0.125 0.000 0.648 161 V HN 0.301 nan 8.190 nan 0.000 0.447 162 L N -0.058 121.207 121.223 0.070 0.000 1.989 162 L HA -0.248 4.093 4.340 0.003 0.000 0.211 162 L C 2.312 179.192 176.870 0.018 0.000 1.071 162 L CA 2.126 56.989 54.840 0.038 0.000 0.749 162 L CB -0.579 41.505 42.059 0.041 0.000 0.890 162 L HN 0.307 nan 8.230 nan 0.000 0.431 163 D N -0.464 119.955 120.400 0.031 0.000 2.322 163 D HA -0.187 4.454 4.640 0.003 0.000 0.210 163 D C 2.023 178.323 176.300 -0.000 0.000 0.983 163 D CA 1.147 55.158 54.000 0.019 0.000 0.902 163 D CB 0.093 40.912 40.800 0.031 0.000 0.905 163 D HN 0.400 nan 8.370 nan 0.000 0.483 164 L N -1.117 120.119 121.223 0.021 0.000 2.467 164 L HA 0.209 4.550 4.340 0.003 0.000 0.213 164 L C 2.223 179.063 176.870 -0.050 0.000 1.053 164 L CA 0.447 55.308 54.840 0.034 0.000 0.847 164 L CB 0.006 42.153 42.059 0.147 0.000 1.075 164 L HN -0.111 nan 8.230 nan 0.000 0.479 165 A N -0.099 122.644 122.820 -0.129 0.000 1.855 165 A HA -0.012 4.309 4.320 0.003 0.000 0.213 165 A C 1.146 178.545 177.584 -0.308 0.000 1.195 165 A CA 1.308 53.052 52.037 -0.488 0.000 0.610 165 A CB -0.201 18.519 19.000 -0.466 0.000 0.837 165 A HN 0.373 nan 8.150 nan 0.000 0.444 166 S N -0.139 115.467 115.700 -0.157 0.000 2.389 166 S HA 0.523 4.995 4.470 0.003 0.000 0.201 166 S C -3.227 171.341 174.600 -0.055 0.000 1.422 166 S CA -1.581 56.560 58.200 -0.099 0.000 1.216 166 S CB 1.133 64.299 63.200 -0.056 0.000 1.130 166 S HN 0.072 nan 8.310 nan 0.000 0.465 167 P HA 0.217 nan 4.420 nan 0.000 0.261 167 P C -0.612 176.673 177.300 -0.024 0.000 1.203 167 P CA 0.104 63.183 63.100 -0.036 0.000 0.767 167 P CB 0.118 31.793 31.700 -0.042 0.000 0.785 168 I N 3.186 123.748 120.570 -0.013 0.000 2.365 168 I HA 0.513 4.684 4.170 0.003 0.000 0.291 168 I C 1.221 177.316 176.117 -0.037 0.000 1.004 168 I CA 0.423 61.713 61.300 -0.017 0.000 1.311 168 I CB 1.282 39.279 38.000 -0.005 0.000 1.401 168 I HN 0.316 nan 8.210 nan 0.000 0.491 169 G N 4.285 113.057 108.800 -0.046 0.000 2.630 169 G HA2 0.545 4.507 3.960 0.003 0.000 0.296 169 G HA3 0.545 4.507 3.960 0.003 0.000 0.296 169 G C -0.771 174.083 174.900 -0.076 0.000 1.285 169 G CA -1.052 44.009 45.100 -0.065 0.000 0.958 169 G HN 0.460 nan 8.290 nan 0.000 0.479 170 R N -0.142 120.304 120.500 -0.090 0.000 2.513 170 R HA 0.338 4.680 4.340 0.003 0.000 0.333 170 R C 1.274 177.532 176.300 -0.069 0.000 0.925 170 R CA 1.693 57.741 56.100 -0.085 0.000 1.072 170 R CB 0.024 30.274 30.300 -0.082 0.000 0.914 170 R HN 1.246 nan 8.270 nan 0.000 0.408 171 G N 1.817 110.576 108.800 -0.069 0.000 2.163 171 G HA2 -0.231 3.730 3.960 0.003 0.000 0.213 171 G HA3 -0.231 3.730 3.960 0.003 0.000 0.213 171 G C -0.043 174.809 174.900 -0.080 0.000 0.991 171 G CA -0.634 44.422 45.100 -0.074 0.000 0.653 171 G HN 0.468 nan 8.290 nan 0.000 0.518 172 Q N 0.103 119.864 119.800 -0.065 0.000 2.333 172 Q HA 0.307 4.649 4.340 0.003 0.000 0.299 172 Q C 0.776 176.726 176.000 -0.082 0.000 1.067 172 Q CA 0.374 56.142 55.803 -0.059 0.000 0.943 172 Q CB 0.354 29.075 28.738 -0.028 0.000 1.233 172 Q HN 0.540 nan 8.270 nan 0.000 0.401 173 R N 1.760 122.179 120.500 -0.134 0.000 2.666 173 R HA 0.503 4.844 4.340 0.003 0.000 0.275 173 R C -0.288 175.959 176.300 -0.088 0.000 1.266 173 R CA -0.146 55.787 56.100 -0.278 0.000 1.401 173 R CB 0.028 30.009 30.300 -0.531 0.000 1.145 173 R HN 0.678 nan 8.270 nan 0.000 0.581 174 G N 1.936 110.805 108.800 0.116 0.000 2.437 174 G HA2 0.489 4.450 3.960 0.003 0.000 0.319 174 G HA3 0.489 4.450 3.960 0.003 0.000 0.319 174 G C -1.518 173.611 174.900 0.382 0.000 1.158 174 G CA -0.497 44.721 45.100 0.196 0.000 0.899 174 G HN 0.354 nan 8.290 nan 0.000 0.502 175 L N 0.915 122.296 121.223 0.264 0.000 2.406 175 L HA 0.524 4.865 4.340 0.003 0.000 0.272 175 L C -0.616 176.286 176.870 0.054 0.000 0.980 175 L CA -0.521 54.429 54.840 0.182 0.000 0.831 175 L CB 1.823 44.013 42.059 0.220 0.000 1.253 175 L HN 0.429 nan 8.230 nan 0.000 0.406 176 I N 5.362 125.934 120.570 0.003 0.000 2.297 176 I HA 0.287 4.458 4.170 0.003 0.000 0.291 176 I C -0.431 175.620 176.117 -0.110 0.000 1.033 176 I CA -0.596 60.676 61.300 -0.045 0.000 1.253 176 I CB 1.327 39.313 38.000 -0.023 0.000 1.396 176 I HN 0.196 nan 8.210 nan 0.000 0.476 177 V N 6.759 126.547 119.914 -0.210 0.000 2.389 177 V HA 0.521 4.643 4.120 0.003 0.000 0.264 177 V C 0.529 176.498 176.094 -0.209 0.000 1.049 177 V CA -0.317 61.806 62.300 -0.296 0.000 0.932 177 V CB 0.710 32.183 31.823 -0.583 0.000 1.011 177 V HN 0.786 nan 8.190 nan 0.000 0.475 178 A N 8.013 130.730 122.820 -0.172 0.000 2.343 178 A HA 0.936 5.257 4.320 0.003 0.000 0.316 178 A C -2.840 174.670 177.584 -0.123 0.000 1.104 178 A CA -1.884 50.084 52.037 -0.115 0.000 0.768 178 A CB 1.696 20.646 19.000 -0.084 0.000 1.213 178 A HN 0.608 nan 8.150 nan 0.000 0.456 179 P HA 0.453 nan 4.420 nan 0.000 0.278 179 P C -2.670 174.591 177.300 -0.065 0.000 1.266 179 P CA -1.472 61.579 63.100 -0.081 0.000 0.807 179 P CB -0.081 31.584 31.700 -0.057 0.000 1.094 180 P HA 0.049 nan 4.420 nan 0.000 0.269 180 P C -0.618 176.655 177.300 -0.044 0.000 1.215 180 P CA -0.140 62.928 63.100 -0.055 0.000 0.780 180 P CB -0.151 31.517 31.700 -0.054 0.000 0.898 181 K N 0.036 120.411 120.400 -0.042 0.000 4.075 181 K HA -0.149 4.173 4.320 0.003 0.000 0.278 181 K C 0.071 176.653 176.600 -0.031 0.000 0.862 181 K CA 0.877 57.143 56.287 -0.035 0.000 0.762 181 K CB -2.623 29.856 32.500 -0.035 0.000 1.660 181 K HN 0.468 nan 8.250 nan 0.000 0.437 182 A N 0.677 123.480 122.820 -0.028 0.000 2.635 182 A HA 0.576 4.898 4.320 0.003 0.000 0.279 182 A C 1.385 178.963 177.584 -0.010 0.000 1.122 182 A CA 0.525 52.551 52.037 -0.018 0.000 0.965 182 A CB 0.629 19.618 19.000 -0.018 0.000 1.221 182 A HN 1.393 nan 8.150 nan 0.000 0.566 183 G N 0.516 109.308 108.800 -0.014 0.000 2.179 183 G HA2 -0.288 3.673 3.960 0.003 0.000 0.220 183 G HA3 -0.288 3.673 3.960 0.003 0.000 0.220 183 G C 1.156 176.054 174.900 -0.004 0.000 0.990 183 G CA 0.785 45.882 45.100 -0.005 0.000 0.646 183 G HN 0.516 nan 8.290 nan 0.000 0.517 184 K N 0.213 120.605 120.400 -0.014 0.000 2.071 184 K HA -0.228 4.094 4.320 0.003 0.000 0.217 184 K C 2.311 178.904 176.600 -0.010 0.000 1.054 184 K CA 2.535 58.812 56.287 -0.017 0.000 0.937 184 K CB -0.579 31.900 32.500 -0.034 0.000 0.719 184 K HN 0.371 nan 8.250 nan 0.000 0.454 185 T N 1.379 115.925 114.554 -0.012 0.000 2.674 185 T HA -0.143 4.208 4.350 0.003 0.000 0.265 185 T C 1.927 176.628 174.700 0.001 0.000 1.039 185 T CA 1.958 64.054 62.100 -0.007 0.000 1.150 185 T CB -0.142 68.720 68.868 -0.010 0.000 0.864 185 T HN 0.297 nan 8.240 nan 0.000 0.427 186 M N 0.296 119.898 119.600 0.003 0.000 2.202 186 M HA -0.066 4.416 4.480 0.003 0.000 0.262 186 M C 2.244 178.555 176.300 0.018 0.000 1.063 186 M CA 1.136 56.442 55.300 0.010 0.000 1.097 186 M CB -0.413 32.193 32.600 0.011 0.000 1.382 186 M HN 0.182 nan 8.290 nan 0.000 0.413 187 L N 0.680 121.914 121.223 0.019 0.000 2.056 187 L HA -0.128 4.214 4.340 0.003 0.000 0.207 187 L C 2.011 178.897 176.870 0.026 0.000 1.078 187 L CA 1.768 56.624 54.840 0.026 0.000 0.749 187 L CB -0.655 41.419 42.059 0.025 0.000 0.901 187 L HN 0.246 nan 8.230 nan 0.000 0.433 188 L N -0.959 120.276 121.223 0.019 0.000 2.017 188 L HA -0.265 4.077 4.340 0.003 0.000 0.208 188 L C 2.667 179.553 176.870 0.026 0.000 1.073 188 L CA 1.645 56.498 54.840 0.023 0.000 0.745 188 L CB -0.666 41.402 42.059 0.015 0.000 0.894 188 L HN 0.389 nan 8.230 nan 0.000 0.432 189 Q N -0.424 119.388 119.800 0.020 0.000 2.096 189 Q HA -0.215 4.127 4.340 0.003 0.000 0.204 189 Q C 2.119 178.133 176.000 0.023 0.000 0.982 189 Q CA 1.373 57.187 55.803 0.018 0.000 0.850 189 Q CB -0.167 28.577 28.738 0.011 0.000 0.901 189 Q HN 0.472 nan 8.270 nan 0.000 0.422 190 N N 0.665 119.380 118.700 0.026 0.000 2.025 190 N HA -0.159 4.582 4.740 0.003 0.000 0.194 190 N C 1.872 177.408 175.510 0.043 0.000 1.044 190 N CA 1.335 54.404 53.050 0.031 0.000 0.851 190 N CB -0.162 38.347 38.487 0.037 0.000 1.036 190 N HN 0.212 nan 8.380 nan 0.000 0.422 191 I N 1.408 122.007 120.570 0.048 0.000 2.194 191 I HA -0.297 3.875 4.170 0.003 0.000 0.246 191 I C 2.478 178.636 176.117 0.068 0.000 1.093 191 I CA 1.176 62.512 61.300 0.061 0.000 1.355 191 I CB -0.425 37.608 38.000 0.056 0.000 1.046 191 I HN 0.118 nan 8.210 nan 0.000 0.413 192 A N 0.441 123.294 122.820 0.054 0.000 1.851 192 A HA -0.287 4.035 4.320 0.003 0.000 0.216 192 A C 2.278 179.897 177.584 0.058 0.000 1.195 192 A CA 1.897 53.967 52.037 0.054 0.000 0.622 192 A CB -0.791 18.233 19.000 0.040 0.000 0.831 192 A HN 0.447 nan 8.150 nan 0.000 0.444 193 Q N -0.794 119.031 119.800 0.043 0.000 2.061 193 Q HA -0.148 4.193 4.340 0.003 0.000 0.204 193 Q C 2.516 178.559 176.000 0.073 0.000 0.984 193 Q CA 1.778 57.602 55.803 0.034 0.000 0.846 193 Q CB -0.288 28.447 28.738 -0.006 0.000 0.902 193 Q HN 0.622 nan 8.270 nan 0.000 0.421 194 S N 0.163 115.912 115.700 0.082 0.000 2.359 194 S HA -0.163 4.309 4.470 0.003 0.000 0.224 194 S C 1.844 176.534 174.600 0.151 0.000 1.035 194 S CA 1.114 59.387 58.200 0.122 0.000 1.018 194 S CB -0.258 63.006 63.200 0.107 0.000 0.876 194 S HN 0.289 nan 8.310 nan 0.000 0.448 195 I N 1.259 121.923 120.570 0.157 0.000 2.163 195 I HA -0.226 3.946 4.170 0.003 0.000 0.243 195 I C 2.689 178.899 176.117 0.156 0.000 1.085 195 I CA 1.258 62.680 61.300 0.203 0.000 1.347 195 I CB -0.580 37.506 38.000 0.143 0.000 1.044 195 I HN 0.316 nan 8.210 nan 0.000 0.408 196 A N 0.077 122.969 122.820 0.120 0.000 1.877 196 A HA -0.265 4.056 4.320 0.003 0.000 0.216 196 A C 2.310 179.966 177.584 0.119 0.000 1.186 196 A CA 1.508 53.606 52.037 0.102 0.000 0.620 196 A CB -0.994 18.057 19.000 0.085 0.000 0.822 196 A HN 0.457 nan 8.150 nan 0.000 0.443 197 Y N 1.306 121.591 120.300 -0.025 0.000 2.089 197 Y HA -0.177 4.375 4.550 0.002 0.000 0.282 197 Y C 2.038 177.870 175.900 -0.113 0.000 1.139 197 Y CA 2.174 60.242 58.100 -0.053 0.000 1.123 197 Y CB -0.286 38.147 38.460 -0.045 0.000 0.980 197 Y HN 0.331 nan 8.280 nan 0.000 0.493 198 N N -1.290 117.297 118.700 -0.188 0.000 2.416 198 N HA -0.055 4.687 4.740 0.003 0.000 0.177 198 N C -0.189 174.889 175.510 -0.721 0.000 1.036 198 N CA 1.002 53.717 53.050 -0.559 0.000 0.901 198 N CB -0.025 38.043 38.487 -0.697 0.000 0.976 198 N HN 0.414 nan 8.380 nan 0.000 0.444 199 H N -1.194 117.866 119.070 -0.017 0.000 2.825 199 H HA 0.206 4.763 4.556 0.003 0.000 0.226 199 H C -1.805 173.519 175.328 -0.008 0.000 1.414 199 H CA -1.027 55.013 56.048 -0.013 0.000 1.198 199 H CB 1.139 30.901 29.762 -0.000 0.000 2.013 199 H HN 0.147 nan 8.280 nan 0.000 0.530 200 P HA -0.112 nan 4.420 nan 0.000 0.230 200 P C 1.018 178.331 177.300 0.021 0.000 1.158 200 P CA 0.884 64.001 63.100 0.028 0.000 0.769 200 P CB 0.403 32.102 31.700 -0.003 0.000 0.807 201 D N -0.264 120.154 120.400 0.030 0.000 2.219 201 D HA -0.092 4.550 4.640 0.003 0.000 0.205 201 D C 0.487 176.795 176.300 0.015 0.000 0.970 201 D CA 0.248 54.257 54.000 0.015 0.000 0.851 201 D CB -1.099 39.712 40.800 0.020 0.000 0.943 201 D HN 0.120 nan 8.370 nan 0.000 0.488 202 C N 1.264 120.586 119.300 0.036 0.000 2.605 202 C HA 0.347 4.809 4.460 0.003 0.000 0.404 202 C C 0.744 175.746 174.990 0.020 0.000 1.284 202 C CA -1.006 58.025 59.018 0.021 0.000 2.199 202 C CB 1.219 28.971 27.740 0.020 0.000 2.647 202 C HN 0.066 nan 8.230 nan 0.000 0.604 203 V N 4.615 124.538 119.914 0.015 0.000 2.387 203 V HA 0.093 4.215 4.120 0.003 0.000 0.260 203 V C 0.175 176.290 176.094 0.034 0.000 1.054 203 V CA -0.101 62.212 62.300 0.021 0.000 0.967 203 V CB 0.240 32.080 31.823 0.028 0.000 1.036 203 V HN 0.620 nan 8.190 nan 0.000 0.481 204 L N 7.609 128.855 121.223 0.038 0.000 2.361 204 L HA 0.432 4.774 4.340 0.003 0.000 0.278 204 L C -0.055 176.848 176.870 0.055 0.000 1.113 204 L CA 0.586 55.455 54.840 0.048 0.000 0.849 204 L CB 0.468 42.556 42.059 0.049 0.000 1.155 204 L HN 0.589 nan 8.230 nan 0.000 0.452 205 M N 5.409 125.049 119.600 0.066 0.000 2.253 205 M HA 0.451 4.933 4.480 0.003 0.000 0.314 205 M C -0.988 175.363 176.300 0.085 0.000 1.019 205 M CA -0.683 54.666 55.300 0.082 0.000 0.932 205 M CB 2.039 34.702 32.600 0.105 0.000 1.606 205 M HN 0.193 nan 8.290 nan 0.000 0.430 206 V N 4.340 124.297 119.914 0.073 0.000 2.417 206 V HA 0.509 4.630 4.120 0.003 0.000 0.291 206 V C -0.895 175.241 176.094 0.070 0.000 1.024 206 V CA -0.745 61.596 62.300 0.068 0.000 0.861 206 V CB 1.827 33.678 31.823 0.045 0.000 0.985 206 V HN 0.637 nan 8.190 nan 0.000 0.436 207 L N 7.197 128.468 121.223 0.080 0.000 2.349 207 L HA 0.698 5.039 4.340 0.003 0.000 0.278 207 L C -0.957 175.930 176.870 0.028 0.000 0.996 207 L CA -0.079 54.808 54.840 0.079 0.000 0.825 207 L CB 1.405 43.550 42.059 0.142 0.000 1.243 207 L HN 0.554 nan 8.230 nan 0.000 0.412 208 L N 6.252 127.479 121.223 0.007 0.000 2.381 208 L HA 0.458 4.800 4.340 0.003 0.000 0.274 208 L C 0.204 177.046 176.870 -0.047 0.000 0.988 208 L CA -0.606 54.220 54.840 -0.023 0.000 0.824 208 L CB 1.803 43.855 42.059 -0.012 0.000 1.263 208 L HN 0.538 nan 8.230 nan 0.000 0.410 209 I N 0.772 121.280 120.570 -0.103 0.000 2.731 209 I HA 0.037 4.208 4.170 0.003 0.000 0.235 209 I C 1.044 176.991 176.117 -0.284 0.000 1.064 209 I CA 1.081 62.268 61.300 -0.189 0.000 1.439 209 I CB -0.091 37.760 38.000 -0.248 0.000 1.255 209 I HN 0.661 nan 8.210 nan 0.000 0.446 210 D N 1.429 121.675 120.400 -0.255 0.000 3.058 210 D HA 0.131 4.772 4.640 0.003 0.000 0.272 210 D C 0.048 176.371 176.300 0.039 0.000 1.350 210 D CA -0.026 53.842 54.000 -0.221 0.000 0.863 210 D CB 0.204 40.863 40.800 -0.236 0.000 1.064 210 D HN 0.193 nan 8.370 nan 0.000 0.488 211 E N -0.109 120.123 120.200 0.052 0.000 2.318 211 E HA 0.274 4.626 4.350 0.003 0.000 0.265 211 E C -0.052 176.684 176.600 0.227 0.000 1.069 211 E CA -0.596 55.863 56.400 0.099 0.000 0.893 211 E CB 0.992 30.710 29.700 0.029 0.000 1.076 211 E HN 0.030 nan 8.360 nan 0.000 0.414 212 R N 3.912 124.553 120.500 0.235 0.000 2.442 212 R HA 0.089 4.431 4.340 0.003 0.000 0.291 212 R C -1.800 174.552 176.300 0.087 0.000 1.069 212 R CA -1.252 55.017 56.100 0.282 0.000 1.022 212 R CB 0.228 30.667 30.300 0.232 0.000 0.976 212 R HN 0.480 nan 8.270 nan 0.000 0.443 213 P HA -0.316 nan 4.420 nan 0.000 0.217 213 P C 1.071 178.367 177.300 -0.007 0.000 1.162 213 P CA 1.495 64.568 63.100 -0.044 0.000 0.901 213 P CB 0.098 31.748 31.700 -0.082 0.000 0.793 214 E N 0.237 120.446 120.200 0.015 0.000 2.171 214 E HA -0.268 4.083 4.350 0.003 0.000 0.197 214 E C 1.853 178.461 176.600 0.012 0.000 0.997 214 E CA 1.594 58.002 56.400 0.014 0.000 0.810 214 E CB -0.870 28.844 29.700 0.024 0.000 0.738 214 E HN 0.238 nan 8.360 nan 0.000 0.467 215 E N 0.898 121.112 120.200 0.022 0.000 2.208 215 E HA -0.056 4.295 4.350 0.003 0.000 0.193 215 E C 2.067 178.671 176.600 0.007 0.000 0.988 215 E CA 0.763 57.173 56.400 0.016 0.000 0.828 215 E CB 0.073 29.789 29.700 0.027 0.000 0.763 215 E HN 0.166 nan 8.360 nan 0.000 0.478 216 V N 0.352 120.268 119.914 0.003 0.000 2.323 216 V HA -0.229 3.892 4.120 0.003 0.000 0.244 216 V C 2.549 178.638 176.094 -0.009 0.000 1.041 216 V CA 2.088 64.384 62.300 -0.006 0.000 1.025 216 V CB -0.994 30.820 31.823 -0.015 0.000 0.656 216 V HN 0.569 nan 8.190 nan 0.000 0.451 217 T N -1.228 113.319 114.554 -0.011 0.000 2.788 217 T HA -0.283 4.068 4.350 0.003 0.000 0.268 217 T C 1.736 176.431 174.700 -0.008 0.000 1.044 217 T CA 1.898 63.991 62.100 -0.012 0.000 1.139 217 T CB -0.357 68.503 68.868 -0.013 0.000 0.867 217 T HN 0.626 nan 8.240 nan 0.000 0.454 218 E N 0.430 120.627 120.200 -0.005 0.000 2.023 218 E HA -0.226 4.125 4.350 0.003 0.000 0.196 218 E C 2.247 178.845 176.600 -0.003 0.000 1.003 218 E CA 1.551 57.949 56.400 -0.004 0.000 0.809 218 E CB -0.320 29.379 29.700 -0.002 0.000 0.755 218 E HN 0.449 nan 8.360 nan 0.000 0.449 219 M N 0.935 120.534 119.600 -0.002 0.000 2.108 219 M HA -0.205 4.277 4.480 0.003 0.000 0.261 219 M C 2.102 178.402 176.300 -0.001 0.000 1.066 219 M CA 1.797 57.097 55.300 0.000 0.000 1.107 219 M CB -0.204 32.397 32.600 0.002 0.000 1.356 219 M HN 0.135 nan 8.290 nan 0.000 0.406 220 Q N -0.998 118.799 119.800 -0.005 0.000 2.368 220 Q HA -0.163 4.178 4.340 0.003 0.000 0.210 220 Q C 1.758 177.754 176.000 -0.007 0.000 0.982 220 Q CA 1.273 57.071 55.803 -0.009 0.000 0.884 220 Q CB 0.056 28.785 28.738 -0.016 0.000 0.933 220 Q HN 0.514 nan 8.270 nan 0.000 0.460 221 R N -1.455 119.042 120.500 -0.005 0.000 2.279 221 R HA 0.171 4.512 4.340 0.003 0.000 0.195 221 R C 1.717 178.015 176.300 -0.004 0.000 0.905 221 R CA 0.015 56.111 56.100 -0.005 0.000 1.044 221 R CB 0.527 30.823 30.300 -0.007 0.000 1.056 221 R HN 0.187 nan 8.270 nan 0.000 0.535 222 L N 0.330 121.551 121.223 -0.002 0.000 2.189 222 L HA 0.134 4.475 4.340 0.003 0.000 0.199 222 L C 0.600 177.472 176.870 0.003 0.000 1.074 222 L CA 0.332 55.171 54.840 -0.002 0.000 0.783 222 L CB 0.042 42.100 42.059 -0.001 0.000 0.955 222 L HN -0.130 nan 8.230 nan 0.000 0.460 223 V N 1.975 121.893 119.914 0.007 0.000 2.485 223 V HA -0.046 4.076 4.120 0.003 0.000 0.287 223 V C 0.360 176.462 176.094 0.014 0.000 1.022 223 V CA 0.078 62.387 62.300 0.015 0.000 1.067 223 V CB 0.322 32.156 31.823 0.018 0.000 0.967 223 V HN 0.252 nan 8.190 nan 0.000 0.479 224 K N 4.880 125.292 120.400 0.020 0.000 2.150 224 K HA 0.564 4.885 4.320 0.003 0.000 0.261 224 K C 0.498 177.112 176.600 0.024 0.000 1.127 224 K CA 0.091 56.390 56.287 0.020 0.000 0.989 224 K CB 0.665 33.180 32.500 0.024 0.000 1.475 224 K HN 0.958 nan 8.250 nan 0.000 0.391 225 G N 1.438 110.250 108.800 0.021 0.000 2.341 225 G HA2 0.046 4.007 3.960 0.003 0.000 0.299 225 G HA3 0.046 4.007 3.960 0.003 0.000 0.299 225 G C -1.514 173.401 174.900 0.024 0.000 1.274 225 G CA -0.839 44.276 45.100 0.026 0.000 0.853 225 G HN 0.364 nan 8.290 nan 0.000 0.493 226 E N -0.474 119.747 120.200 0.035 0.000 2.289 226 E HA 0.447 4.798 4.350 0.003 0.000 0.278 226 E C -0.671 175.944 176.600 0.026 0.000 1.032 226 E CA -0.202 56.216 56.400 0.031 0.000 0.854 226 E CB 1.802 31.538 29.700 0.060 0.000 1.046 226 E HN 0.195 nan 8.360 nan 0.000 0.409 227 V N 4.958 124.873 119.914 0.002 0.000 2.326 227 V HA 0.225 4.346 4.120 0.003 0.000 0.281 227 V C -0.305 175.775 176.094 -0.024 0.000 1.015 227 V CA -0.653 61.647 62.300 0.000 0.000 0.823 227 V CB 1.477 33.297 31.823 -0.004 0.000 1.009 227 V HN 0.369 nan 8.190 nan 0.000 0.436 228 V N 4.364 124.275 119.914 -0.004 0.000 2.448 228 V HA 0.915 5.037 4.120 0.003 0.000 0.295 228 V C 0.174 176.271 176.094 0.005 0.000 1.025 228 V CA -0.225 62.062 62.300 -0.021 0.000 0.859 228 V CB 1.740 33.588 31.823 0.042 0.000 0.988 228 V HN 0.979 nan 8.190 nan 0.000 0.431 229 A N 3.773 126.585 122.820 -0.013 0.000 2.515 229 A HA 0.942 5.264 4.320 0.003 0.000 0.298 229 A C -0.458 177.134 177.584 0.013 0.000 1.059 229 A CA -0.338 51.699 52.037 0.000 0.000 0.698 229 A CB 2.229 21.221 19.000 -0.014 0.000 1.289 229 A HN 1.067 nan 8.150 nan 0.000 0.404 230 S N 0.421 116.144 115.700 0.038 0.000 2.542 230 S HA 0.825 5.296 4.470 0.003 0.000 0.293 230 S C -0.083 174.561 174.600 0.074 0.000 1.089 230 S CA 0.237 58.486 58.200 0.081 0.000 0.961 230 S CB 1.583 64.911 63.200 0.214 0.000 1.062 230 S HN 1.920 nan 8.310 nan 0.000 0.483 231 T N 0.045 114.626 114.554 0.044 0.000 2.936 231 T HA 0.507 4.858 4.350 0.003 0.000 0.282 231 T C 0.918 175.657 174.700 0.065 0.000 1.003 231 T CA -0.743 61.341 62.100 -0.026 0.000 1.005 231 T CB 0.455 69.206 68.868 -0.196 0.000 1.097 231 T HN 1.032 nan 8.240 nan 0.000 0.532 232 F N -0.157 119.835 119.950 0.070 0.000 2.722 232 F HA 0.169 4.698 4.527 0.002 0.000 0.298 232 F C 1.327 177.174 175.800 0.079 0.000 1.175 232 F CA 0.194 58.244 58.000 0.083 0.000 1.462 232 F CB -1.027 37.983 39.000 0.016 0.000 1.111 232 F HN 0.415 nan 8.300 nan 0.000 0.592 233 D N 0.834 121.030 120.400 -0.341 0.000 2.149 233 D HA -0.088 4.554 4.640 0.003 0.000 0.201 233 D C 0.739 176.987 176.300 -0.087 0.000 0.972 233 D CA 0.877 54.735 54.000 -0.237 0.000 0.835 233 D CB -0.076 40.544 40.800 -0.300 0.000 0.966 233 D HN 0.546 nan 8.370 nan 0.000 0.476 234 E N 1.234 121.390 120.200 -0.073 0.000 2.319 234 E HA 0.287 4.638 4.350 0.003 0.000 0.268 234 E C -2.311 174.125 176.600 -0.273 0.000 1.050 234 E CA -1.863 54.444 56.400 -0.154 0.000 0.878 234 E CB 0.518 30.119 29.700 -0.164 0.000 1.066 234 E HN -0.021 nan 8.360 nan 0.000 0.406 235 P HA -0.080 nan 4.420 nan 0.000 0.268 235 P C 0.210 177.232 177.300 -0.464 0.000 1.208 235 P CA 0.225 63.174 63.100 -0.252 0.000 0.777 235 P CB 0.514 32.115 31.700 -0.166 0.000 0.875 236 A N 2.386 125.053 122.820 -0.255 0.000 1.927 236 A HA -0.253 4.068 4.320 0.003 0.000 0.220 236 A C 2.197 179.655 177.584 -0.210 0.000 1.185 236 A CA 2.631 54.569 52.037 -0.166 0.000 0.639 236 A CB -1.917 17.071 19.000 -0.020 0.000 0.820 236 A HN 0.650 nan 8.150 nan 0.000 0.451 237 S N -0.470 115.129 115.700 -0.170 0.000 2.419 237 S HA -0.230 4.242 4.470 0.003 0.000 0.235 237 S C 1.896 176.404 174.600 -0.153 0.000 1.019 237 S CA 1.574 59.695 58.200 -0.132 0.000 0.982 237 S CB -0.303 62.843 63.200 -0.089 0.000 0.789 237 S HN 0.604 nan 8.310 nan 0.000 0.490 238 R N 1.105 121.466 120.500 -0.233 0.000 2.057 238 R HA 0.034 4.375 4.340 0.003 0.000 0.224 238 R C 2.201 178.431 176.300 -0.116 0.000 1.136 238 R CA 1.517 57.506 56.100 -0.186 0.000 0.968 238 R CB -1.010 29.159 30.300 -0.218 0.000 0.863 238 R HN 0.497 nan 8.270 nan 0.000 0.433 239 H N 0.037 119.054 119.070 -0.088 0.000 2.297 239 H HA -0.177 4.381 4.556 0.003 0.000 0.289 239 H C 2.092 177.309 175.328 -0.185 0.000 1.105 239 H CA 2.020 57.995 56.048 -0.121 0.000 1.219 239 H CB -0.973 28.708 29.762 -0.136 0.000 1.351 239 H HN 0.086 nan 8.280 nan 0.000 0.481 240 V N 1.124 120.947 119.914 -0.152 0.000 2.255 240 V HA -0.290 3.831 4.120 0.003 0.000 0.247 240 V C 2.757 178.785 176.094 -0.110 0.000 1.051 240 V CA 2.216 64.328 62.300 -0.314 0.000 1.018 240 V CB -0.688 30.889 31.823 -0.410 0.000 0.641 240 V HN 0.431 nan 8.190 nan 0.000 0.445 241 Q N -0.296 119.471 119.800 -0.055 0.000 2.077 241 Q HA -0.234 4.107 4.340 0.003 0.000 0.206 241 Q C 2.255 178.288 176.000 0.056 0.000 0.989 241 Q CA 2.685 58.489 55.803 0.003 0.000 0.853 241 Q CB -0.206 28.530 28.738 -0.003 0.000 0.907 241 Q HN 0.518 nan 8.270 nan 0.000 0.418 242 V N 0.972 120.932 119.914 0.076 0.000 2.343 242 V HA -0.273 3.848 4.120 0.003 0.000 0.247 242 V C 2.386 178.580 176.094 0.167 0.000 1.051 242 V CA 1.828 64.220 62.300 0.153 0.000 1.036 242 V CB -1.033 30.866 31.823 0.127 0.000 0.654 242 V HN 0.524 nan 8.190 nan 0.000 0.451 243 A N -0.930 121.958 122.820 0.113 0.000 1.969 243 A HA -0.194 4.127 4.320 0.003 0.000 0.218 243 A C 2.182 179.970 177.584 0.339 0.000 1.169 243 A CA 1.700 53.846 52.037 0.182 0.000 0.635 243 A CB -0.325 18.676 19.000 0.001 0.000 0.810 243 A HN 0.614 nan 8.150 nan 0.000 0.445 244 E N -1.846 118.489 120.200 0.225 0.000 2.276 244 E HA 0.016 4.367 4.350 0.003 0.000 0.193 244 E C 1.786 178.457 176.600 0.118 0.000 0.983 244 E CA 0.506 57.040 56.400 0.224 0.000 0.861 244 E CB 0.013 29.823 29.700 0.184 0.000 0.817 244 E HN 0.549 nan 8.360 nan 0.000 0.485 245 M N 0.081 119.712 119.600 0.051 0.000 2.156 245 M HA -0.101 4.380 4.480 0.003 0.000 0.264 245 M C 1.966 178.228 176.300 -0.062 0.000 1.067 245 M CA 1.093 56.323 55.300 -0.116 0.000 1.131 245 M CB 0.104 32.516 32.600 -0.313 0.000 1.368 245 M HN -0.060 nan 8.290 nan 0.000 0.416 246 V N -0.077 119.908 119.914 0.118 0.000 2.255 246 V HA -0.275 3.847 4.120 0.003 0.000 0.247 246 V C 2.287 178.446 176.094 0.108 0.000 1.051 246 V CA 2.099 64.508 62.300 0.182 0.000 1.018 246 V CB -0.713 31.276 31.823 0.277 0.000 0.641 246 V HN 0.530 nan 8.190 nan 0.000 0.445 247 I N -0.481 120.160 120.570 0.118 0.000 2.394 247 I HA -0.150 4.021 4.170 0.003 0.000 0.251 247 I C 2.467 178.568 176.117 -0.026 0.000 1.136 247 I CA 1.451 62.724 61.300 -0.046 0.000 1.425 247 I CB -0.205 37.673 38.000 -0.204 0.000 1.079 247 I HN 0.275 nan 8.210 nan 0.000 0.425 248 E N 0.572 120.785 120.200 0.022 0.000 2.028 248 E HA -0.265 4.086 4.350 0.003 0.000 0.191 248 E C 2.130 178.729 176.600 -0.002 0.000 0.988 248 E CA 0.984 57.398 56.400 0.024 0.000 0.799 248 E CB -0.477 29.244 29.700 0.035 0.000 0.755 248 E HN 0.447 nan 8.360 nan 0.000 0.447 249 K N 0.688 121.079 120.400 -0.015 0.000 2.077 249 K HA -0.242 4.079 4.320 0.003 0.000 0.213 249 K C 2.064 178.674 176.600 0.017 0.000 1.051 249 K CA 1.709 57.997 56.287 0.001 0.000 0.929 249 K CB -0.136 32.372 32.500 0.014 0.000 0.715 249 K HN 0.089 nan 8.250 nan 0.000 0.451 250 A N 1.273 124.095 122.820 0.003 0.000 1.858 250 A HA -0.215 4.107 4.320 0.003 0.000 0.216 250 A C 1.943 179.498 177.584 -0.047 0.000 1.190 250 A CA 1.927 53.955 52.037 -0.015 0.000 0.617 250 A CB -0.439 18.534 19.000 -0.046 0.000 0.827 250 A HN 0.343 nan 8.150 nan 0.000 0.443 251 K N -1.123 119.223 120.400 -0.090 0.000 2.001 251 K HA -0.204 4.118 4.320 0.003 0.000 0.214 251 K C 2.257 178.809 176.600 -0.081 0.000 1.050 251 K CA 1.596 57.793 56.287 -0.150 0.000 0.934 251 K CB -0.270 32.085 32.500 -0.242 0.000 0.718 251 K HN 0.136 nan 8.250 nan 0.000 0.443 252 R N 1.121 121.609 120.500 -0.021 0.000 2.165 252 R HA -0.134 4.208 4.340 0.003 0.000 0.254 252 R C 2.093 178.458 176.300 0.110 0.000 1.153 252 R CA 1.426 57.550 56.100 0.040 0.000 0.971 252 R CB -0.806 29.520 30.300 0.044 0.000 0.878 252 R HN 0.273 nan 8.270 nan 0.000 0.449 253 L N -0.901 120.373 121.223 0.086 0.000 2.209 253 L HA -0.050 4.291 4.340 0.003 0.000 0.207 253 L C 2.008 178.934 176.870 0.092 0.000 1.094 253 L CA 0.596 55.511 54.840 0.125 0.000 0.790 253 L CB -0.220 41.900 42.059 0.102 0.000 0.932 253 L HN -0.005 nan 8.230 nan 0.000 0.447 254 V N -0.172 119.752 119.914 0.017 0.000 2.759 254 V HA -0.200 3.922 4.120 0.003 0.000 0.256 254 V C 2.103 178.177 176.094 -0.033 0.000 1.080 254 V CA 1.287 63.574 62.300 -0.021 0.000 1.101 254 V CB -0.427 31.351 31.823 -0.075 0.000 0.698 254 V HN 0.445 nan 8.190 nan 0.000 0.477 255 E N -0.974 119.204 120.200 -0.036 0.000 2.347 255 E HA -0.106 4.246 4.350 0.003 0.000 0.196 255 E C 1.396 177.901 176.600 -0.157 0.000 1.008 255 E CA 0.507 56.846 56.400 -0.101 0.000 0.852 255 E CB -0.012 29.619 29.700 -0.116 0.000 0.783 255 E HN 0.685 nan 8.360 nan 0.000 0.505 256 H N -0.042 119.024 119.070 -0.006 0.000 2.507 256 H HA 0.201 4.759 4.556 0.003 0.000 0.294 256 H C 0.217 175.547 175.328 0.004 0.000 1.064 256 H CA 0.218 56.272 56.048 0.009 0.000 1.138 256 H CB 0.420 30.202 29.762 0.034 0.000 1.515 256 H HN 0.023 nan 8.280 nan 0.000 0.547 257 K N 0.337 120.771 120.400 0.056 0.000 3.446 257 K HA -0.142 4.179 4.320 0.003 0.000 0.312 257 K C -0.092 176.525 176.600 0.028 0.000 1.329 257 K CA 0.510 56.812 56.287 0.025 0.000 0.935 257 K CB -0.373 32.140 32.500 0.022 0.000 1.281 257 K HN 0.250 nan 8.250 nan 0.000 0.457 258 K N 0.835 121.262 120.400 0.044 0.000 2.107 258 K HA 0.145 4.467 4.320 0.003 0.000 0.251 258 K C -0.299 176.303 176.600 0.004 0.000 1.012 258 K CA -0.472 55.832 56.287 0.028 0.000 0.920 258 K CB 0.533 33.060 32.500 0.044 0.000 1.033 258 K HN -0.006 nan 8.250 nan 0.000 0.478 259 D N 1.666 122.064 120.400 -0.004 0.000 2.412 259 D HA 0.184 4.825 4.640 0.003 0.000 0.224 259 D C -0.609 175.685 176.300 -0.011 0.000 1.093 259 D CA -0.269 53.720 54.000 -0.018 0.000 0.850 259 D CB 1.197 41.981 40.800 -0.028 0.000 1.046 259 D HN 0.035 nan 8.370 nan 0.000 0.507 260 V N 3.373 123.278 119.914 -0.014 0.000 2.644 260 V HA 0.461 4.582 4.120 0.003 0.000 0.295 260 V C 0.550 176.639 176.094 -0.008 0.000 1.053 260 V CA -0.595 61.703 62.300 -0.003 0.000 0.987 260 V CB 1.588 33.409 31.823 -0.005 0.000 1.006 260 V HN 0.335 nan 8.190 nan 0.000 0.472 261 I N 4.868 125.445 120.570 0.012 0.000 2.478 261 I HA 0.470 4.641 4.170 0.003 0.000 0.287 261 I C -0.782 175.364 176.117 0.049 0.000 1.042 261 I CA -0.245 61.068 61.300 0.021 0.000 1.067 261 I CB 1.916 39.928 38.000 0.020 0.000 1.233 261 I HN 0.402 nan 8.210 nan 0.000 0.431 262 I N 6.759 127.369 120.570 0.066 0.000 2.321 262 I HA 0.323 4.494 4.170 0.003 0.000 0.291 262 I C -0.418 175.779 176.117 0.133 0.000 0.998 262 I CA -0.424 60.944 61.300 0.113 0.000 1.227 262 I CB 1.140 39.227 38.000 0.145 0.000 1.368 262 I HN 0.314 nan 8.210 nan 0.000 0.466 263 L N 7.295 128.587 121.223 0.115 0.000 2.259 263 L HA 0.365 4.707 4.340 0.003 0.000 0.288 263 L C -0.611 176.319 176.870 0.100 0.000 1.051 263 L CA -0.629 54.270 54.840 0.099 0.000 0.824 263 L CB 1.024 43.124 42.059 0.069 0.000 1.206 263 L HN 0.414 nan 8.230 nan 0.000 0.429 264 L N 3.624 124.909 121.223 0.104 0.000 2.272 264 L HA 0.355 4.697 4.340 0.003 0.000 0.289 264 L C -0.354 176.504 176.870 -0.021 0.000 1.032 264 L CA -0.018 54.856 54.840 0.056 0.000 0.810 264 L CB 1.337 43.441 42.059 0.074 0.000 1.205 264 L HN 0.373 nan 8.230 nan 0.000 0.422 265 D N 3.390 123.765 120.400 -0.042 0.000 2.411 265 D HA 0.488 5.129 4.640 0.003 0.000 0.225 265 D C -0.792 175.436 176.300 -0.121 0.000 1.156 265 D CA 0.454 54.411 54.000 -0.071 0.000 0.874 265 D CB 0.242 41.011 40.800 -0.051 0.000 1.034 265 D HN 0.628 nan 8.370 nan 0.000 0.502 266 S N 2.883 118.495 115.700 -0.148 0.000 3.740 266 S HA -0.188 4.283 4.470 0.003 0.000 0.713 266 S C 0.941 175.387 174.600 -0.257 0.000 0.505 266 S CA -0.434 57.651 58.200 -0.191 0.000 1.448 266 S CB -1.389 61.709 63.200 -0.170 0.000 0.874 266 S HN 0.517 nan 8.310 nan 0.000 1.048 267 I N 3.419 123.786 120.570 -0.338 0.000 2.248 267 I HA -0.189 3.983 4.170 0.003 0.000 0.248 267 I C 2.645 178.508 176.117 -0.423 0.000 1.107 267 I CA 2.768 63.782 61.300 -0.478 0.000 1.373 267 I CB -1.076 36.457 38.000 -0.779 0.000 1.055 267 I HN 0.998 nan 8.210 nan 0.000 0.418 268 T N -1.617 112.730 114.554 -0.345 0.000 2.777 268 T HA -0.158 4.194 4.350 0.003 0.000 0.266 268 T C 2.128 176.726 174.700 -0.170 0.000 1.040 268 T CA 0.755 62.711 62.100 -0.240 0.000 1.141 268 T CB -0.374 68.390 68.868 -0.173 0.000 0.868 268 T HN 0.189 nan 8.240 nan 0.000 0.444 269 R N 0.857 121.249 120.500 -0.180 0.000 2.096 269 R HA 0.140 4.481 4.340 0.003 0.000 0.235 269 R C 2.421 178.615 176.300 -0.176 0.000 1.127 269 R CA 0.706 56.701 56.100 -0.175 0.000 0.968 269 R CB -1.487 28.690 30.300 -0.205 0.000 0.861 269 R HN 0.383 nan 8.270 nan 0.000 0.440 270 L N 0.990 122.096 121.223 -0.196 0.000 2.012 270 L HA -0.093 4.249 4.340 0.003 0.000 0.210 270 L C 2.181 179.045 176.870 -0.009 0.000 1.073 270 L CA 2.127 56.873 54.840 -0.158 0.000 0.748 270 L CB -1.088 40.834 42.059 -0.230 0.000 0.891 270 L HN 0.176 nan 8.230 nan 0.000 0.431 271 A N -0.436 122.373 122.820 -0.018 0.000 1.908 271 A HA -0.214 4.107 4.320 0.003 0.000 0.218 271 A C 2.257 179.889 177.584 0.080 0.000 1.181 271 A CA 1.616 53.697 52.037 0.073 0.000 0.627 271 A CB -0.506 18.484 19.000 -0.016 0.000 0.818 271 A HN 0.482 nan 8.150 nan 0.000 0.445 272 R N -0.063 120.443 120.500 0.011 0.000 2.083 272 R HA -0.147 4.195 4.340 0.003 0.000 0.237 272 R C 2.409 178.739 176.300 0.050 0.000 1.137 272 R CA 1.591 57.705 56.100 0.023 0.000 0.951 272 R CB -1.451 28.845 30.300 -0.008 0.000 0.851 272 R HN 0.535 nan 8.270 nan 0.000 0.434 273 A N 0.770 123.608 122.820 0.029 0.000 1.858 273 A HA -0.182 4.140 4.320 0.003 0.000 0.216 273 A C 2.116 179.703 177.584 0.005 0.000 1.190 273 A CA 1.261 53.312 52.037 0.023 0.000 0.617 273 A CB -0.919 18.081 19.000 -0.001 0.000 0.827 273 A HN 0.277 nan 8.150 nan 0.000 0.443 274 Y N 0.596 120.920 120.300 0.041 0.000 2.151 274 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 274 Y C 2.528 178.457 175.900 0.049 0.000 1.166 274 Y CA 1.629 59.757 58.100 0.046 0.000 1.163 274 Y CB -0.488 38.002 38.460 0.051 0.000 0.974 274 Y HN 0.476 nan 8.280 nan 0.000 0.511 275 N N -0.339 118.483 118.700 0.203 0.000 2.223 275 N HA -0.169 4.572 4.740 0.003 0.000 0.185 275 N C 1.737 177.304 175.510 0.095 0.000 1.016 275 N CA 1.802 54.932 53.050 0.133 0.000 0.863 275 N CB -0.127 38.422 38.487 0.103 0.000 0.983 275 N HN 0.465 nan 8.380 nan 0.000 0.429 276 T N -1.909 112.692 114.554 0.077 0.000 3.129 276 T HA 0.125 4.477 4.350 0.003 0.000 0.251 276 T C 1.287 176.016 174.700 0.049 0.000 1.117 276 T CA 0.174 62.307 62.100 0.055 0.000 1.034 276 T CB 0.190 69.084 68.868 0.043 0.000 0.968 276 T HN -0.044 nan 8.240 nan 0.000 0.526 277 V N 0.920 120.875 119.914 0.067 0.000 3.427 277 V HA 0.404 4.526 4.120 0.003 0.000 0.305 277 V C -0.221 175.923 176.094 0.083 0.000 1.412 277 V CA -0.176 62.160 62.300 0.060 0.000 1.086 277 V CB 0.727 32.574 31.823 0.040 0.000 0.964 277 V HN 0.412 nan 8.190 nan 0.000 0.439 278 V N 0.937 120.906 119.914 0.091 0.000 2.653 278 V HA 0.392 4.514 4.120 0.003 0.000 0.298 278 V C -2.589 173.547 176.094 0.071 0.000 1.097 278 V CA -1.079 61.275 62.300 0.090 0.000 0.908 278 V CB 2.220 34.116 31.823 0.122 0.000 1.024 278 V HN 0.204 nan 8.190 nan 0.000 0.435 279 P HA 0.921 nan 4.420 nan 0.000 0.302 279 P C -0.252 177.071 177.300 0.038 0.000 1.307 279 P CA 0.194 63.319 63.100 0.042 0.000 0.754 279 P CB 0.815 32.535 31.700 0.034 0.000 1.298 285 L N 2.124 123.358 121.223 0.018 0.000 2.415 285 L HA 0.905 5.247 4.340 0.003 0.000 0.256 285 L C -0.834 176.049 176.870 0.022 0.000 1.010 285 L CA -0.431 54.423 54.840 0.023 0.000 0.826 285 L CB 2.664 44.736 42.059 0.022 0.000 1.405 285 L HN 0.808 nan 8.230 nan 0.000 0.410 286 T N -1.442 113.128 114.554 0.027 0.000 3.422 286 T HA 0.505 4.856 4.350 0.003 0.000 0.327 286 T C 0.275 174.993 174.700 0.030 0.000 0.840 286 T CA 0.156 62.272 62.100 0.026 0.000 1.126 286 T CB 0.720 69.604 68.868 0.026 0.000 1.008 286 T HN 1.223 nan 8.240 nan 0.000 0.485 287 G N 1.240 110.056 108.800 0.026 0.000 2.137 287 G HA2 0.217 4.179 3.960 0.003 0.000 0.237 287 G HA3 0.217 4.179 3.960 0.003 0.000 0.237 287 G C 1.268 176.184 174.900 0.027 0.000 1.002 287 G CA 0.867 45.983 45.100 0.027 0.000 0.702 287 G HN 2.403 nan 8.290 nan 0.000 0.515 288 G N -2.604 106.212 108.800 0.027 0.000 2.307 288 G HA2 0.116 4.078 3.960 0.003 0.000 0.210 288 G HA3 0.116 4.078 3.960 0.003 0.000 0.210 288 G C 0.776 175.697 174.900 0.034 0.000 1.005 288 G CA 1.007 46.123 45.100 0.027 0.000 0.634 288 G HN 2.088 nan 8.290 nan 0.000 0.496 289 V N 2.366 122.304 119.914 0.040 0.000 2.370 289 V HA 0.574 4.696 4.120 0.003 0.000 0.279 289 V C -0.105 176.019 176.094 0.050 0.000 1.029 289 V CA -0.529 61.802 62.300 0.051 0.000 0.870 289 V CB 1.541 33.400 31.823 0.061 0.000 0.984 289 V HN 0.325 nan 8.190 nan 0.000 0.451 290 D N 5.570 126.001 120.400 0.053 0.000 2.412 290 D HA 0.102 4.743 4.640 0.003 0.000 0.257 290 D C 1.156 177.486 176.300 0.050 0.000 1.217 290 D CA 0.683 54.713 54.000 0.049 0.000 0.897 290 D CB 1.944 42.776 40.800 0.054 0.000 1.132 290 D HN 0.801 nan 8.370 nan 0.000 0.493 291 A N 5.437 128.280 122.820 0.037 0.000 1.884 291 A HA -0.291 4.030 4.320 0.003 0.000 0.219 291 A C 2.073 179.677 177.584 0.033 0.000 1.197 291 A CA 1.503 53.558 52.037 0.031 0.000 0.637 291 A CB -0.576 18.435 19.000 0.017 0.000 0.827 291 A HN 0.805 nan 8.150 nan 0.000 0.450 292 N N 0.270 118.987 118.700 0.028 0.000 2.132 292 N HA -0.208 4.533 4.740 0.003 0.000 0.191 292 N C 1.849 177.398 175.510 0.064 0.000 1.015 292 N CA 1.719 54.785 53.050 0.027 0.000 0.864 292 N CB -0.306 38.195 38.487 0.023 0.000 1.006 292 N HN 0.455 nan 8.380 nan 0.000 0.430 293 A N 0.961 123.827 122.820 0.077 0.000 1.933 293 A HA -0.045 4.277 4.320 0.003 0.000 0.218 293 A C 2.311 179.954 177.584 0.097 0.000 1.175 293 A CA 0.710 52.807 52.037 0.100 0.000 0.628 293 A CB -0.598 18.468 19.000 0.111 0.000 0.814 293 A HN 0.327 nan 8.150 nan 0.000 0.444 294 L N -0.806 120.480 121.223 0.104 0.000 2.549 294 L HA -0.163 4.178 4.340 0.003 0.000 0.229 294 L C 2.319 179.237 176.870 0.079 0.000 1.158 294 L CA 0.903 55.815 54.840 0.120 0.000 0.842 294 L CB -0.693 41.451 42.059 0.141 0.000 0.952 294 L HN 0.621 nan 8.230 nan 0.000 0.452 295 H N 0.882 119.928 119.070 -0.041 0.000 2.289 295 H HA -0.188 4.370 4.556 0.003 0.000 0.296 295 H C 2.216 177.479 175.328 -0.109 0.000 1.091 295 H CA 1.683 57.693 56.048 -0.063 0.000 1.274 295 H CB 0.295 30.026 29.762 -0.051 0.000 1.364 295 H HN 0.257 nan 8.280 nan 0.000 0.490 296 R N -0.233 120.049 120.500 -0.362 0.000 2.083 296 R HA -0.101 4.240 4.340 0.003 0.000 0.237 296 R C -0.429 175.546 176.300 -0.542 0.000 1.137 296 R CA 1.428 57.126 56.100 -0.669 0.000 0.951 296 R CB -1.752 27.842 30.300 -1.177 0.000 0.851 296 R HN 0.465 nan 8.270 nan 0.000 0.434 297 P HA -0.113 nan 4.420 nan 0.000 0.216 297 P C 1.038 178.546 177.300 0.346 0.000 1.150 297 P CA 1.404 64.552 63.100 0.079 0.000 0.837 297 P CB -0.083 31.768 31.700 0.252 0.000 0.786 298 K N -0.908 119.619 120.400 0.211 0.000 2.217 298 K HA -0.050 4.272 4.320 0.003 0.000 0.202 298 K C 2.270 178.940 176.600 0.117 0.000 1.051 298 K CA 0.648 57.007 56.287 0.120 0.000 0.952 298 K CB -0.142 32.282 32.500 -0.126 0.000 0.736 298 K HN 0.040 nan 8.250 nan 0.000 0.453 299 R N 0.202 120.703 120.500 0.002 0.000 2.075 299 R HA -0.109 4.232 4.340 0.003 0.000 0.232 299 R C 2.151 178.525 176.300 0.123 0.000 1.126 299 R CA 1.222 57.313 56.100 -0.015 0.000 0.963 299 R CB -0.340 29.858 30.300 -0.171 0.000 0.858 299 R HN 0.164 nan 8.270 nan 0.000 0.435 300 F N 0.354 120.348 119.950 0.075 0.000 2.046 300 F HA -0.294 4.234 4.527 0.002 0.000 0.297 300 F C 2.113 178.057 175.800 0.241 0.000 1.123 300 F CA 1.640 59.735 58.000 0.157 0.000 1.199 300 F CB -0.469 38.647 39.000 0.193 0.000 0.972 300 F HN -0.050 nan 8.300 nan 0.000 0.474 301 F N 1.187 121.396 119.950 0.432 0.000 2.171 301 F HA 0.028 4.557 4.527 0.002 0.000 0.300 301 F C 2.432 178.299 175.800 0.111 0.000 1.090 301 F CA 1.357 59.546 58.000 0.315 0.000 1.293 301 F CB -1.256 38.013 39.000 0.449 0.000 1.013 301 F HN 0.022 nan 8.300 nan 0.000 0.486 302 G N -0.763 108.117 108.800 0.133 0.000 2.509 302 G HA2 -0.103 3.858 3.960 0.003 0.000 0.218 302 G HA3 -0.103 3.858 3.960 0.003 0.000 0.218 302 G C 1.841 176.695 174.900 -0.077 0.000 1.124 302 G CA 0.645 45.727 45.100 -0.031 0.000 0.776 302 G HN 0.535 nan 8.290 nan 0.000 0.547 303 A N 0.992 123.765 122.820 -0.077 0.000 1.933 303 A HA 0.440 4.762 4.320 0.003 0.000 0.218 303 A C 1.930 179.414 177.584 -0.167 0.000 1.175 303 A CA 1.158 53.111 52.037 -0.140 0.000 0.628 303 A CB -0.731 18.148 19.000 -0.201 0.000 0.814 303 A HN 1.052 nan 8.150 nan 0.000 0.444 304 A N 0.689 123.404 122.820 -0.176 0.000 2.580 304 A HA 0.380 4.701 4.320 0.003 0.000 0.244 304 A C 0.669 178.155 177.584 -0.164 0.000 1.045 304 A CA 0.908 52.839 52.037 -0.177 0.000 0.761 304 A CB -0.353 18.508 19.000 -0.231 0.000 0.962 304 A HN 0.935 nan 8.150 nan 0.000 0.512 305 R N 1.352 121.772 120.500 -0.134 0.000 2.753 305 R HA 0.335 4.677 4.340 0.003 0.000 0.272 305 R C -1.604 174.640 176.300 -0.095 0.000 1.034 305 R CA -0.815 55.216 56.100 -0.115 0.000 0.869 305 R CB 0.627 30.859 30.300 -0.113 0.000 1.264 305 R HN 0.566 nan 8.270 nan 0.000 0.481 306 N N 1.181 119.833 118.700 -0.080 0.000 2.425 306 N HA 0.284 5.026 4.740 0.003 0.000 0.268 306 N C -1.106 174.366 175.510 -0.063 0.000 0.991 306 N CA -0.491 52.519 53.050 -0.067 0.000 0.931 306 N CB 1.842 40.294 38.487 -0.057 0.000 1.130 306 N HN 0.479 nan 8.380 nan 0.000 0.493 307 V N 3.951 123.828 119.914 -0.062 0.000 2.406 307 V HA 0.125 4.246 4.120 0.003 0.000 0.272 307 V C 1.688 177.755 176.094 -0.045 0.000 1.043 307 V CA -0.481 61.783 62.300 -0.059 0.000 0.915 307 V CB 0.904 32.687 31.823 -0.066 0.000 0.988 307 V HN 0.839 nan 8.190 nan 0.000 0.466 308 E N 4.261 124.437 120.200 -0.040 0.000 2.070 308 E HA -0.233 4.118 4.350 0.003 0.000 0.197 308 E C 1.499 178.082 176.600 -0.029 0.000 1.004 308 E CA 1.746 58.127 56.400 -0.032 0.000 0.805 308 E CB 0.195 29.878 29.700 -0.028 0.000 0.744 308 E HN 0.858 nan 8.360 nan 0.000 0.451 309 E N 0.316 120.497 120.200 -0.031 0.000 2.416 309 E HA 0.141 4.493 4.350 0.003 0.000 0.189 309 E C 0.439 177.023 176.600 -0.028 0.000 1.091 309 E CA 0.627 57.011 56.400 -0.028 0.000 0.889 309 E CB 0.177 29.860 29.700 -0.029 0.000 1.015 309 E HN 0.323 nan 8.360 nan 0.000 0.479 310 G N -0.469 108.314 108.800 -0.029 0.000 2.770 310 G HA2 0.338 4.300 3.960 0.003 0.000 0.686 310 G HA3 0.338 4.300 3.960 0.003 0.000 0.686 310 G C 0.147 175.029 174.900 -0.030 0.000 1.180 310 G CA -0.269 44.816 45.100 -0.025 0.000 0.767 310 G HN 0.879 nan 8.290 nan 0.000 0.646 311 G N -0.652 108.133 108.800 -0.026 0.000 2.795 311 G HA2 0.497 4.458 3.960 0.003 0.000 0.664 311 G HA3 0.497 4.458 3.960 0.003 0.000 0.664 311 G C 0.225 175.099 174.900 -0.044 0.000 1.381 311 G CA 0.817 45.900 45.100 -0.029 0.000 0.853 311 G HN 3.061 nan 8.290 nan 0.000 0.545 312 S N -1.636 114.036 115.700 -0.048 0.000 2.543 312 S HA 0.661 5.132 4.470 0.003 0.000 0.274 312 S C -1.291 173.270 174.600 -0.064 0.000 1.149 312 S CA -0.066 58.097 58.200 -0.061 0.000 0.866 312 S CB 1.878 65.042 63.200 -0.059 0.000 1.111 312 S HN 2.237 nan 8.310 nan 0.000 0.457 313 L N 2.619 123.794 121.223 -0.081 0.000 2.319 313 L HA 0.806 5.147 4.340 0.003 0.000 0.281 313 L C -0.207 176.616 176.870 -0.078 0.000 1.005 313 L CA 0.238 55.028 54.840 -0.084 0.000 0.828 313 L CB 1.817 43.805 42.059 -0.118 0.000 1.227 313 L HN 1.041 nan 8.230 nan 0.000 0.415 314 T N 5.057 119.579 114.554 -0.053 0.000 2.792 314 T HA 0.679 5.031 4.350 0.003 0.000 0.280 314 T C -0.474 174.228 174.700 0.004 0.000 0.990 314 T CA -0.404 61.673 62.100 -0.039 0.000 0.960 314 T CB 0.510 69.355 68.868 -0.038 0.000 0.939 314 T HN 0.485 nan 8.240 nan 0.000 0.439 315 I N 5.397 125.985 120.570 0.031 0.000 2.389 315 I HA 0.451 4.622 4.170 0.003 0.000 0.288 315 I C -0.601 175.662 176.117 0.243 0.000 0.999 315 I CA -1.058 60.336 61.300 0.157 0.000 1.129 315 I CB 1.717 39.865 38.000 0.248 0.000 1.288 315 I HN 0.507 nan 8.210 nan 0.000 0.444 316 I N 5.908 126.609 120.570 0.218 0.000 2.382 316 I HA 0.550 4.722 4.170 0.003 0.000 0.285 316 I C 0.064 176.285 176.117 0.173 0.000 1.007 316 I CA -0.463 60.956 61.300 0.198 0.000 1.142 316 I CB 1.403 39.471 38.000 0.114 0.000 1.289 316 I HN 0.561 nan 8.210 nan 0.000 0.453 317 A N 4.813 127.728 122.820 0.158 0.000 2.343 317 A HA 0.694 5.016 4.320 0.003 0.000 0.308 317 A C 0.249 177.789 177.584 -0.075 0.000 1.092 317 A CA -0.561 51.475 52.037 -0.001 0.000 0.751 317 A CB 1.012 19.911 19.000 -0.169 0.000 1.203 317 A HN 0.722 nan 8.150 nan 0.000 0.452 318 T N 0.141 114.643 114.554 -0.088 0.000 2.919 318 T HA 0.581 4.933 4.350 0.003 0.000 0.302 318 T C 0.184 174.786 174.700 -0.164 0.000 1.031 318 T CA 0.222 62.260 62.100 -0.105 0.000 1.127 318 T CB 1.177 69.992 68.868 -0.087 0.000 0.952 318 T HN 1.614 nan 8.240 nan 0.000 0.540 319 A N 3.645 126.377 122.820 -0.146 0.000 2.287 319 A HA 0.639 4.961 4.320 0.003 0.000 0.317 319 A C -0.461 177.024 177.584 -0.165 0.000 1.220 319 A CA -0.903 51.047 52.037 -0.146 0.000 0.835 319 A CB 0.353 19.352 19.000 -0.003 0.000 1.180 319 A HN 0.735 nan 8.150 nan 0.000 0.500 320 L N 2.799 123.930 121.223 -0.154 0.000 2.331 320 L HA 0.533 4.875 4.340 0.003 0.000 0.278 320 L C 0.091 176.864 176.870 -0.162 0.000 1.106 320 L CA 0.564 55.317 54.840 -0.145 0.000 0.824 320 L CB 0.670 42.657 42.059 -0.121 0.000 1.142 320 L HN 0.667 nan 8.230 nan 0.000 0.443 321 I N 1.720 122.184 120.570 -0.176 0.000 2.969 321 I HA 0.286 4.457 4.170 0.003 0.000 0.307 321 I C -0.653 175.385 176.117 -0.132 0.000 1.149 321 I CA -0.597 60.581 61.300 -0.205 0.000 1.008 321 I CB 2.096 39.876 38.000 -0.367 0.000 1.232 321 I HN 0.590 nan 8.210 nan 0.000 0.435 322 D N 2.695 123.032 120.400 -0.105 0.000 2.708 322 D HA -0.167 4.475 4.640 0.003 0.000 0.236 322 D C 1.021 177.287 176.300 -0.058 0.000 1.146 322 D CA 1.380 55.340 54.000 -0.067 0.000 0.662 322 D CB -1.087 39.676 40.800 -0.061 0.000 1.059 322 D HN 0.806 nan 8.370 nan 0.000 0.428 323 T N -3.867 110.653 114.554 -0.058 0.000 3.107 323 T HA 0.373 4.724 4.350 0.003 0.000 0.249 323 T C 1.560 176.235 174.700 -0.042 0.000 1.096 323 T CA 0.683 62.750 62.100 -0.054 0.000 1.012 323 T CB 0.674 69.505 68.868 -0.061 0.000 0.977 323 T HN 0.741 nan 8.240 nan 0.000 0.527 324 G N 1.073 109.853 108.800 -0.033 0.000 2.198 324 G HA2 -0.230 3.732 3.960 0.003 0.000 0.260 324 G HA3 -0.230 3.732 3.960 0.003 0.000 0.260 324 G C 0.043 174.930 174.900 -0.020 0.000 1.025 324 G CA 0.301 45.387 45.100 -0.024 0.000 0.769 324 G HN 1.155 nan 8.290 nan 0.000 0.507 325 S N -1.166 114.522 115.700 -0.020 0.000 2.498 325 S HA 0.642 5.113 4.470 0.003 0.000 0.317 325 S C 1.194 175.794 174.600 -0.000 0.000 1.090 325 S CA -0.088 58.104 58.200 -0.013 0.000 1.089 325 S CB 1.487 64.675 63.200 -0.021 0.000 0.997 325 S HN 0.270 nan 8.310 nan 0.000 0.470 326 K N 3.695 124.099 120.400 0.007 0.000 2.097 326 K HA -0.024 4.298 4.320 0.003 0.000 0.206 326 K C 2.038 178.653 176.600 0.026 0.000 1.049 326 K CA 1.758 58.056 56.287 0.018 0.000 0.933 326 K CB -0.215 32.296 32.500 0.018 0.000 0.717 326 K HN 0.845 nan 8.250 nan 0.000 0.442 327 M N 0.672 120.284 119.600 0.020 0.000 2.080 327 M HA -0.260 4.221 4.480 0.003 0.000 0.260 327 M C 0.774 177.092 176.300 0.030 0.000 1.068 327 M CA 2.054 57.370 55.300 0.026 0.000 1.109 327 M CB -0.122 32.489 32.600 0.018 0.000 1.342 327 M HN 0.050 nan 8.290 nan 0.000 0.405 328 D N 0.399 120.807 120.400 0.014 0.000 2.097 328 D HA -0.165 4.476 4.640 0.003 0.000 0.195 328 D C 2.037 178.368 176.300 0.051 0.000 0.989 328 D CA 1.343 55.349 54.000 0.009 0.000 0.827 328 D CB -0.477 40.309 40.800 -0.023 0.000 0.966 328 D HN 0.455 nan 8.370 nan 0.000 0.456 329 E N 0.537 120.769 120.200 0.055 0.000 2.077 329 E HA -0.102 4.250 4.350 0.003 0.000 0.193 329 E C 2.479 179.164 176.600 0.142 0.000 0.989 329 E CA 0.325 56.787 56.400 0.103 0.000 0.800 329 E CB -0.400 29.343 29.700 0.072 0.000 0.746 329 E HN 0.183 nan 8.360 nan 0.000 0.452 330 V N 1.574 121.547 119.914 0.098 0.000 2.261 330 V HA -0.255 3.866 4.120 0.003 0.000 0.246 330 V C 2.494 178.661 176.094 0.122 0.000 1.047 330 V CA 1.589 63.946 62.300 0.095 0.000 1.015 330 V CB -0.560 31.306 31.823 0.071 0.000 0.642 330 V HN 0.155 nan 8.190 nan 0.000 0.446 331 I N -0.844 119.800 120.570 0.124 0.000 2.194 331 I HA -0.342 3.829 4.170 0.003 0.000 0.246 331 I C 2.432 178.678 176.117 0.215 0.000 1.093 331 I CA 2.338 63.732 61.300 0.156 0.000 1.355 331 I CB -0.449 37.586 38.000 0.058 0.000 1.046 331 I HN 0.419 nan 8.210 nan 0.000 0.413 332 Y N 1.310 121.644 120.300 0.056 0.000 2.293 332 Y HA -0.187 4.365 4.550 0.002 0.000 0.291 332 Y C 2.440 178.415 175.900 0.125 0.000 1.137 332 Y CA 1.380 59.518 58.100 0.063 0.000 1.202 332 Y CB -0.095 38.369 38.460 0.006 0.000 0.990 332 Y HN 0.101 nan 8.280 nan 0.000 0.537 333 E N 0.385 120.597 120.200 0.020 0.000 2.110 333 E HA -0.181 4.170 4.350 0.003 0.000 0.193 333 E C 1.928 178.491 176.600 -0.062 0.000 0.988 333 E CA 1.173 57.537 56.400 -0.060 0.000 0.804 333 E CB -0.035 29.691 29.700 0.043 0.000 0.745 333 E HN 0.585 nan 8.360 nan 0.000 0.458 334 E N -0.591 119.629 120.200 0.033 0.000 2.274 334 E HA -0.091 4.260 4.350 0.003 0.000 0.194 334 E C 1.616 178.169 176.600 -0.079 0.000 0.996 334 E CA 0.434 56.840 56.400 0.010 0.000 0.840 334 E CB -0.091 29.654 29.700 0.075 0.000 0.772 334 E HN 0.241 nan 8.360 nan 0.000 0.491 335 F N 0.911 120.794 119.950 -0.113 0.000 2.619 335 F HA 0.119 4.647 4.527 0.002 0.000 0.293 335 F C 0.921 176.655 175.800 -0.110 0.000 1.119 335 F CA 0.034 57.987 58.000 -0.078 0.000 1.445 335 F CB 0.270 39.215 39.000 -0.092 0.000 1.119 335 F HN -0.326 nan 8.300 nan 0.000 0.573 336 K N 0.334 120.642 120.400 -0.153 0.000 2.543 336 K HA 0.157 4.479 4.320 0.003 0.000 0.279 336 K C 1.196 177.768 176.600 -0.048 0.000 1.001 336 K CA 1.170 57.362 56.287 -0.159 0.000 1.088 336 K CB -0.231 32.136 32.500 -0.222 0.000 0.863 336 K HN 0.413 nan 8.250 nan 0.000 0.488 337 G N 1.395 110.198 108.800 0.004 0.000 2.258 337 G HA2 -0.369 3.593 3.960 0.003 0.000 0.233 337 G HA3 -0.369 3.593 3.960 0.003 0.000 0.233 337 G C 1.051 175.959 174.900 0.013 0.000 1.006 337 G CA 0.603 45.706 45.100 0.006 0.000 0.620 337 G HN 0.692 nan 8.290 nan 0.000 0.511 338 T N -0.405 114.172 114.554 0.037 0.000 2.857 338 T HA 0.394 4.745 4.350 0.003 0.000 0.266 338 T C 1.810 176.518 174.700 0.014 0.000 1.048 338 T CA 1.670 63.788 62.100 0.031 0.000 1.139 338 T CB -0.330 68.585 68.868 0.077 0.000 0.874 338 T HN 1.518 nan 8.240 nan 0.000 0.455 339 G N 1.691 110.567 108.800 0.127 0.000 2.651 339 G HA2 0.389 4.351 3.960 0.003 0.000 0.260 339 G HA3 0.389 4.351 3.960 0.003 0.000 0.260 339 G C 0.258 175.160 174.900 0.002 0.000 1.216 339 G CA -0.288 44.843 45.100 0.052 0.000 0.913 339 G HN 0.575 nan 8.290 nan 0.000 0.535 340 N N -1.749 116.938 118.700 -0.021 0.000 2.143 340 N HA 0.154 4.896 4.740 0.003 0.000 0.222 340 N C 0.156 175.673 175.510 0.012 0.000 1.264 340 N CA -0.215 52.828 53.050 -0.011 0.000 0.897 340 N CB 0.764 39.225 38.487 -0.043 0.000 1.092 340 N HN 0.433 nan 8.380 nan 0.000 0.516 341 M N 1.182 120.805 119.600 0.038 0.000 2.446 341 M HA 0.392 4.874 4.480 0.003 0.000 0.294 341 M C -2.035 174.320 176.300 0.092 0.000 1.158 341 M CA -0.201 55.127 55.300 0.047 0.000 0.899 341 M CB 2.653 35.271 32.600 0.030 0.000 1.687 341 M HN 0.221 nan 8.290 nan 0.000 0.455 342 E N 4.536 124.789 120.200 0.089 0.000 2.287 342 E HA 0.517 4.868 4.350 0.003 0.000 0.274 342 E C -2.464 174.207 176.600 0.118 0.000 0.896 342 E CA -0.828 55.640 56.400 0.113 0.000 0.788 342 E CB 2.387 32.188 29.700 0.169 0.000 1.244 342 E HN 0.643 nan 8.360 nan 0.000 0.408 343 L N 4.057 125.321 121.223 0.067 0.000 2.343 343 L HA 0.485 4.827 4.340 0.003 0.000 0.278 343 L C -1.623 175.276 176.870 0.049 0.000 0.996 343 L CA -0.365 54.522 54.840 0.078 0.000 0.831 343 L CB 1.029 43.109 42.059 0.035 0.000 1.232 343 L HN 0.667 nan 8.230 nan 0.000 0.413 344 H N 4.616 123.692 119.070 0.011 0.000 2.487 344 H HA 0.603 5.160 4.556 0.003 0.000 0.333 344 H C -0.394 174.937 175.328 0.005 0.000 1.114 344 H CA -0.129 55.924 56.048 0.008 0.000 1.310 344 H CB 1.103 30.873 29.762 0.012 0.000 1.462 344 H HN 0.557 nan 8.280 nan 0.000 0.516 345 L N 0.676 121.948 121.223 0.082 0.000 2.335 345 L HA 0.558 4.899 4.340 0.003 0.000 0.268 345 L C 0.163 177.067 176.870 0.056 0.000 1.016 345 L CA -0.850 54.026 54.840 0.059 0.000 0.805 345 L CB 1.535 43.605 42.059 0.019 0.000 1.311 345 L HN 0.461 nan 8.230 nan 0.000 0.456 346 S N -0.850 114.875 115.700 0.041 0.000 2.736 346 S HA 0.307 4.778 4.470 0.003 0.000 0.285 346 S C 0.355 174.964 174.600 0.015 0.000 1.163 346 S CA -0.691 57.529 58.200 0.032 0.000 1.025 346 S CB 1.486 64.712 63.200 0.043 0.000 1.030 346 S HN 0.648 nan 8.310 nan 0.000 0.486 347 R N 4.275 124.775 120.500 0.001 0.000 2.096 347 R HA -0.088 4.254 4.340 0.003 0.000 0.240 347 R C 2.006 178.305 176.300 -0.001 0.000 1.139 347 R CA 2.248 58.344 56.100 -0.007 0.000 0.952 347 R CB -0.254 30.037 30.300 -0.015 0.000 0.854 347 R HN 0.701 nan 8.270 nan 0.000 0.436 348 K N 0.046 120.448 120.400 0.004 0.000 1.998 348 K HA -0.239 4.083 4.320 0.003 0.000 0.228 348 K C 1.959 178.567 176.600 0.013 0.000 1.053 348 K CA 2.594 58.886 56.287 0.008 0.000 0.988 348 K CB -0.463 32.045 32.500 0.012 0.000 0.735 348 K HN 0.246 nan 8.250 nan 0.000 0.448 349 I N 0.315 120.900 120.570 0.024 0.000 2.423 349 I HA -0.273 3.898 4.170 0.003 0.000 0.254 349 I C 2.301 178.433 176.117 0.025 0.000 1.151 349 I CA 1.104 62.425 61.300 0.035 0.000 1.421 349 I CB -0.349 37.684 38.000 0.055 0.000 1.079 349 I HN 0.286 nan 8.210 nan 0.000 0.431 350 A N 0.442 123.269 122.820 0.011 0.000 1.975 350 A HA -0.081 4.240 4.320 0.003 0.000 0.215 350 A C 2.203 179.775 177.584 -0.020 0.000 1.170 350 A CA 0.611 52.644 52.037 -0.007 0.000 0.656 350 A CB -0.263 18.731 19.000 -0.010 0.000 0.821 350 A HN 0.381 nan 8.150 nan 0.000 0.449 351 E N 0.323 120.516 120.200 -0.013 0.000 2.049 351 E HA -0.224 4.128 4.350 0.003 0.000 0.198 351 E C 1.461 178.050 176.600 -0.019 0.000 1.007 351 E CA 1.232 57.622 56.400 -0.016 0.000 0.809 351 E CB -0.246 29.448 29.700 -0.010 0.000 0.749 351 E HN 0.479 nan 8.360 nan 0.000 0.450 352 K N 0.686 121.080 120.400 -0.009 0.000 2.589 352 K HA -0.039 4.282 4.320 0.003 0.000 0.192 352 K C -0.027 176.558 176.600 -0.024 0.000 1.029 352 K CA 0.009 56.291 56.287 -0.007 0.000 1.031 352 K CB -0.002 32.505 32.500 0.011 0.000 0.821 352 K HN 0.067 nan 8.250 nan 0.000 0.502 353 R N -0.224 120.247 120.500 -0.047 0.000 3.516 353 R HA -0.157 4.184 4.340 0.003 0.000 0.271 353 R C -0.589 175.630 176.300 -0.135 0.000 1.098 353 R CA 0.485 56.522 56.100 -0.104 0.000 0.732 353 R CB -2.295 27.924 30.300 -0.134 0.000 1.152 353 R HN -0.019 nan 8.270 nan 0.000 0.455 354 V N 1.133 121.034 119.914 -0.023 0.000 2.583 354 V HA 0.073 4.194 4.120 0.003 0.000 0.287 354 V C 1.805 177.975 176.094 0.126 0.000 1.051 354 V CA 0.032 62.390 62.300 0.096 0.000 1.010 354 V CB 0.682 32.585 31.823 0.134 0.000 0.988 354 V HN 0.113 nan 8.190 nan 0.000 0.478 355 F N 4.050 124.011 119.950 0.018 0.000 1.991 355 F HA -0.107 4.421 4.527 0.003 0.000 0.298 355 F C 0.163 175.975 175.800 0.021 0.000 1.225 355 F CA 1.847 59.857 58.000 0.017 0.000 1.187 355 F CB -1.554 37.455 39.000 0.015 0.000 0.954 355 F HN 0.451 nan 8.300 nan 0.000 0.510 356 P HA -0.064 nan 4.420 nan 0.000 0.220 356 P C 0.515 177.879 177.300 0.108 0.000 1.148 356 P CA 2.023 65.212 63.100 0.148 0.000 0.803 356 P CB -0.130 31.650 31.700 0.133 0.000 0.782 357 A N -2.397 120.489 122.820 0.109 0.000 2.887 357 A HA -0.211 4.110 4.320 0.003 0.000 0.257 357 A C 0.376 178.010 177.584 0.082 0.000 1.372 357 A CA 0.392 52.476 52.037 0.079 0.000 0.879 357 A CB -2.692 16.338 19.000 0.049 0.000 1.082 357 A HN 0.256 nan 8.150 nan 0.000 0.703 358 I N 0.914 121.546 120.570 0.103 0.000 2.371 358 I HA 0.174 4.345 4.170 0.003 0.000 0.290 358 I C 0.613 176.804 176.117 0.124 0.000 1.028 358 I CA -0.208 61.158 61.300 0.111 0.000 1.345 358 I CB 0.906 38.980 38.000 0.123 0.000 1.407 358 I HN 0.314 nan 8.210 nan 0.000 0.501 359 D N 6.017 126.483 120.400 0.110 0.000 2.498 359 D HA -0.100 4.541 4.640 0.003 0.000 0.229 359 D C 0.857 177.215 176.300 0.096 0.000 1.188 359 D CA 0.198 54.254 54.000 0.094 0.000 1.028 359 D CB 0.036 40.871 40.800 0.059 0.000 1.087 359 D HN 0.446 nan 8.370 nan 0.000 0.510 360 Y N 3.454 123.763 120.300 0.016 0.000 2.315 360 Y HA -0.234 4.318 4.550 0.003 0.000 0.288 360 Y C 1.555 177.443 175.900 -0.021 0.000 1.154 360 Y CA 1.384 59.485 58.100 0.001 0.000 1.229 360 Y CB 0.189 38.651 38.460 0.003 0.000 0.980 360 Y HN 0.334 nan 8.280 nan 0.000 0.540 361 N N -0.079 118.704 118.700 0.137 0.000 2.333 361 N HA -0.049 4.692 4.740 0.003 0.000 0.178 361 N C 1.427 176.926 175.510 -0.018 0.000 1.018 361 N CA 0.931 54.038 53.050 0.094 0.000 0.882 361 N CB -0.186 38.370 38.487 0.116 0.000 0.984 361 N HN 0.338 nan 8.380 nan 0.000 0.434 362 R N 0.138 120.583 120.500 -0.092 0.000 2.334 362 R HA 0.253 4.594 4.340 0.003 0.000 0.220 362 R C -0.122 176.064 176.300 -0.189 0.000 0.917 362 R CA -0.038 55.927 56.100 -0.225 0.000 1.073 362 R CB 0.386 30.407 30.300 -0.466 0.000 1.056 362 R HN -0.015 nan 8.270 nan 0.000 0.506 363 S N -0.998 114.635 115.700 -0.113 0.000 2.690 363 S HA 0.822 5.293 4.470 0.003 0.000 0.291 363 S C -0.044 174.466 174.600 -0.149 0.000 1.138 363 S CA -0.400 57.767 58.200 -0.056 0.000 1.013 363 S CB 2.039 65.181 63.200 -0.096 0.000 1.053 363 S HN 0.410 nan 8.310 nan 0.000 0.539 364 G N 0.331 109.069 108.800 -0.103 0.000 2.328 364 G HA2 0.437 4.399 3.960 0.003 0.000 0.299 364 G HA3 0.437 4.399 3.960 0.003 0.000 0.299 364 G C -1.044 173.822 174.900 -0.058 0.000 1.435 364 G CA -0.275 44.744 45.100 -0.134 0.000 0.865 364 G HN 0.884 nan 8.290 nan 0.000 0.601 365 T N -1.277 113.241 114.554 -0.061 0.000 2.893 365 T HA 0.743 5.094 4.350 0.003 0.000 0.291 365 T C -0.041 174.658 174.700 -0.002 0.000 1.028 365 T CA -0.797 61.290 62.100 -0.021 0.000 0.995 365 T CB 1.896 70.749 68.868 -0.025 0.000 1.051 365 T HN 0.641 nan 8.240 nan 0.000 0.470 366 R N 2.178 122.683 120.500 0.009 0.000 2.543 366 R HA 0.218 4.559 4.340 0.003 0.000 0.277 366 R C 0.373 176.683 176.300 0.016 0.000 1.074 366 R CA -0.384 55.727 56.100 0.019 0.000 1.076 366 R CB 0.333 30.640 30.300 0.011 0.000 0.993 366 R HN 0.802 nan 8.270 nan 0.000 0.459 367 K N 1.541 121.960 120.400 0.030 0.000 3.035 367 K HA -0.269 4.053 4.320 0.003 0.000 0.262 367 K C 0.604 177.220 176.600 0.026 0.000 1.024 367 K CA 0.894 57.198 56.287 0.028 0.000 0.748 367 K CB -0.845 31.661 32.500 0.010 0.000 1.247 367 K HN 0.722 nan 8.250 nan 0.000 0.482 368 E N 1.199 121.420 120.200 0.036 0.000 2.164 368 E HA -0.275 4.077 4.350 0.003 0.000 0.206 368 E C 1.943 178.562 176.600 0.032 0.000 1.032 368 E CA 2.034 58.449 56.400 0.024 0.000 0.832 368 E CB 0.027 29.745 29.700 0.030 0.000 0.742 368 E HN 0.557 nan 8.360 nan 0.000 0.460 369 E N 0.902 121.135 120.200 0.056 0.000 2.219 369 E HA -0.229 4.123 4.350 0.003 0.000 0.198 369 E C 1.789 178.403 176.600 0.024 0.000 0.998 369 E CA 1.127 57.556 56.400 0.048 0.000 0.818 369 E CB -0.361 29.370 29.700 0.052 0.000 0.741 369 E HN 0.411 nan 8.360 nan 0.000 0.477 370 L N 0.232 121.464 121.223 0.015 0.000 2.599 370 L HA 0.111 4.453 4.340 0.003 0.000 0.230 370 L C 1.799 178.668 176.870 -0.002 0.000 1.141 370 L CA 0.213 55.055 54.840 0.004 0.000 0.877 370 L CB -0.077 41.981 42.059 -0.002 0.000 1.009 370 L HN 0.055 nan 8.230 nan 0.000 0.447 371 L N -0.564 120.659 121.223 -0.001 0.000 3.014 371 L HA 0.232 4.574 4.340 0.003 0.000 0.263 371 L C 0.213 177.079 176.870 -0.006 0.000 1.207 371 L CA -0.084 54.751 54.840 -0.008 0.000 1.017 371 L CB 0.307 42.356 42.059 -0.015 0.000 1.360 371 L HN 0.220 nan 8.230 nan 0.000 0.560 372 T N -4.417 110.137 114.554 0.001 0.000 2.816 372 T HA 0.447 4.799 4.350 0.003 0.000 0.299 372 T C -0.103 174.602 174.700 0.009 0.000 1.230 372 T CA -0.628 61.472 62.100 0.000 0.000 1.007 372 T CB 1.909 70.775 68.868 -0.004 0.000 1.289 372 T HN -0.007 nan 8.240 nan 0.000 0.508 373 T N -1.011 113.549 114.554 0.009 0.000 2.918 373 T HA 0.369 4.721 4.350 0.003 0.000 0.283 373 T C 1.208 175.926 174.700 0.030 0.000 1.001 373 T CA -0.550 61.562 62.100 0.020 0.000 1.041 373 T CB 1.395 70.276 68.868 0.023 0.000 1.028 373 T HN 0.685 nan 8.240 nan 0.000 0.511 374 Q N 0.208 120.031 119.800 0.039 0.000 2.112 374 Q HA -0.173 4.169 4.340 0.003 0.000 0.206 374 Q C 1.996 178.036 176.000 0.068 0.000 0.987 374 Q CA 2.145 57.978 55.803 0.050 0.000 0.858 374 Q CB -0.174 28.591 28.738 0.045 0.000 0.905 374 Q HN 0.838 nan 8.270 nan 0.000 0.420 375 E N 0.232 120.482 120.200 0.085 0.000 2.051 375 E HA -0.201 4.151 4.350 0.003 0.000 0.192 375 E C 1.680 178.314 176.600 0.057 0.000 0.991 375 E CA 1.259 57.750 56.400 0.151 0.000 0.799 375 E CB -0.239 29.594 29.700 0.222 0.000 0.748 375 E HN 0.372 nan 8.360 nan 0.000 0.449 376 E N 0.194 120.386 120.200 -0.014 0.000 2.085 376 E HA -0.211 4.141 4.350 0.003 0.000 0.194 376 E C 1.918 178.428 176.600 -0.150 0.000 0.994 376 E CA 0.735 57.035 56.400 -0.166 0.000 0.801 376 E CB -0.045 29.602 29.700 -0.087 0.000 0.743 376 E HN 0.121 nan 8.360 nan 0.000 0.453 377 L N 1.535 122.744 121.223 -0.024 0.000 1.970 377 L HA -0.269 4.073 4.340 0.003 0.000 0.212 377 L C 2.377 179.325 176.870 0.130 0.000 1.071 377 L CA 1.902 56.782 54.840 0.065 0.000 0.751 377 L CB -0.781 41.365 42.059 0.145 0.000 0.889 377 L HN 0.189 nan 8.230 nan 0.000 0.432 378 Q N -0.589 119.287 119.800 0.126 0.000 2.029 378 Q HA -0.311 4.031 4.340 0.003 0.000 0.209 378 Q C 2.286 178.343 176.000 0.094 0.000 0.999 378 Q CA 2.124 58.019 55.803 0.152 0.000 0.857 378 Q CB -0.483 28.336 28.738 0.135 0.000 0.926 378 Q HN 0.424 nan 8.270 nan 0.000 0.415 379 K N 0.852 121.193 120.400 -0.098 0.000 2.030 379 K HA -0.240 4.081 4.320 0.003 0.000 0.222 379 K C 2.014 178.518 176.600 -0.160 0.000 1.056 379 K CA 2.088 58.170 56.287 -0.342 0.000 0.957 379 K CB -0.345 31.320 32.500 -1.393 0.000 0.727 379 K HN 0.206 nan 8.250 nan 0.000 0.452 380 M N -1.434 118.062 119.600 -0.173 0.000 2.149 380 M HA -0.202 4.280 4.480 0.003 0.000 0.261 380 M C 2.069 178.310 176.300 -0.098 0.000 1.064 380 M CA 1.913 57.132 55.300 -0.136 0.000 1.102 380 M CB -0.380 32.097 32.600 -0.206 0.000 1.369 380 M HN 0.278 nan 8.290 nan 0.000 0.408 381 W N -0.154 121.141 121.300 -0.009 0.000 2.476 381 W HA -0.021 4.640 4.660 0.002 0.000 0.281 381 W C 1.944 178.476 176.519 0.022 0.000 1.230 381 W CA 0.371 57.722 57.345 0.009 0.000 1.287 381 W CB -0.079 29.378 29.460 -0.006 0.000 1.108 381 W HN 0.106 nan 8.180 nan 0.000 0.567 382 I N -0.280 120.439 120.570 0.249 0.000 2.113 382 I HA -0.362 3.809 4.170 0.003 0.000 0.238 382 I C 2.522 178.720 176.117 0.134 0.000 1.070 382 I CA 1.165 62.572 61.300 0.178 0.000 1.332 382 I CB -0.971 37.125 38.000 0.160 0.000 1.044 382 I HN -0.082 nan 8.210 nan 0.000 0.402 383 L N 0.439 121.717 121.223 0.093 0.000 2.010 383 L HA -0.364 3.978 4.340 0.003 0.000 0.219 383 L C 2.796 179.681 176.870 0.024 0.000 1.077 383 L CA 1.986 56.856 54.840 0.049 0.000 0.773 383 L CB -0.469 41.598 42.059 0.013 0.000 0.892 383 L HN 0.260 nan 8.230 nan 0.000 0.436 384 R N -0.138 120.406 120.500 0.073 0.000 2.091 384 R HA -0.210 4.132 4.340 0.003 0.000 0.238 384 R C 2.316 178.693 176.300 0.129 0.000 1.136 384 R CA 1.896 58.061 56.100 0.108 0.000 0.959 384 R CB -0.045 30.168 30.300 -0.146 0.000 0.856 384 R HN 0.345 nan 8.270 nan 0.000 0.437 385 K N -0.324 120.178 120.400 0.169 0.000 2.217 385 K HA -0.040 4.282 4.320 0.003 0.000 0.202 385 K C 1.770 178.419 176.600 0.081 0.000 1.051 385 K CA 1.003 57.380 56.287 0.149 0.000 0.952 385 K CB 0.067 32.664 32.500 0.160 0.000 0.736 385 K HN 0.234 nan 8.250 nan 0.000 0.453 386 I N 0.673 121.256 120.570 0.022 0.000 3.001 386 I HA -0.145 4.026 4.170 0.003 0.000 0.268 386 I C 1.568 177.544 176.117 -0.235 0.000 1.267 386 I CA 0.971 62.223 61.300 -0.080 0.000 1.472 386 I CB 0.078 38.047 38.000 -0.052 0.000 1.089 386 I HN 0.110 nan 8.210 nan 0.000 0.468 387 I N -1.573 118.903 120.570 -0.157 0.000 4.187 387 I HA -0.063 4.109 4.170 0.003 0.000 0.326 387 I C 2.265 178.372 176.117 -0.018 0.000 1.302 387 I CA 0.089 61.267 61.300 -0.204 0.000 1.196 387 I CB -0.457 37.391 38.000 -0.254 0.000 1.095 387 I HN 0.191 nan 8.210 nan 0.000 0.411 388 H N 3.444 122.495 119.070 -0.032 0.000 2.297 388 H HA -0.196 4.362 4.556 0.002 0.000 0.289 388 H C -0.640 174.680 175.328 -0.013 0.000 1.105 388 H CA 2.381 58.435 56.048 0.010 0.000 1.219 388 H CB -0.636 29.152 29.762 0.044 0.000 1.351 388 H HN 0.190 nan 8.280 nan 0.000 0.481 389 P HA 0.027 nan 4.420 nan 0.000 0.245 389 P C 0.191 177.424 177.300 -0.112 0.000 1.206 389 P CA 0.496 63.510 63.100 -0.143 0.000 0.781 389 P CB -0.002 31.653 31.700 -0.075 0.000 0.994 390 M N -0.353 119.184 119.600 -0.105 0.000 2.226 390 M HA 0.313 4.795 4.480 0.003 0.000 0.324 390 M C 1.178 177.441 176.300 -0.062 0.000 1.112 390 M CA -0.275 54.968 55.300 -0.095 0.000 1.176 390 M CB 0.216 32.730 32.600 -0.143 0.000 1.430 390 M HN -0.111 nan 8.290 nan 0.000 0.462 391 G N 0.733 109.509 108.800 -0.040 0.000 2.634 391 G HA2 0.096 4.057 3.960 0.003 0.000 0.255 391 G HA3 0.096 4.057 3.960 0.003 0.000 0.255 391 G C 0.346 175.245 174.900 -0.002 0.000 1.205 391 G CA -0.416 44.672 45.100 -0.020 0.000 0.884 391 G HN 0.913 nan 8.290 nan 0.000 0.549 392 E N -0.527 119.679 120.200 0.010 0.000 2.033 392 E HA -0.192 4.160 4.350 0.003 0.000 0.199 392 E C 2.522 179.147 176.600 0.042 0.000 1.011 392 E CA 1.305 57.724 56.400 0.031 0.000 0.815 392 E CB -0.114 29.603 29.700 0.029 0.000 0.755 392 E HN 0.485 nan 8.360 nan 0.000 0.451 393 I N 1.690 122.282 120.570 0.036 0.000 2.127 393 I HA -0.271 3.900 4.170 0.003 0.000 0.241 393 I C 1.934 178.083 176.117 0.054 0.000 1.075 393 I CA 1.350 62.677 61.300 0.046 0.000 1.334 393 I CB -1.170 36.851 38.000 0.036 0.000 1.040 393 I HN 0.091 nan 8.210 nan 0.000 0.405 394 D N 1.496 121.920 120.400 0.040 0.000 2.127 394 D HA -0.208 4.434 4.640 0.003 0.000 0.190 394 D C 2.264 178.604 176.300 0.066 0.000 1.000 394 D CA 2.099 56.128 54.000 0.047 0.000 0.839 394 D CB -0.279 40.528 40.800 0.012 0.000 0.955 394 D HN 0.374 nan 8.370 nan 0.000 0.446 395 A N 0.432 123.266 122.820 0.024 0.000 1.948 395 A HA -0.228 4.093 4.320 0.003 0.000 0.220 395 A C 2.137 179.762 177.584 0.068 0.000 1.177 395 A CA 1.814 53.852 52.037 0.002 0.000 0.636 395 A CB -0.370 18.626 19.000 -0.007 0.000 0.815 395 A HN 0.128 nan 8.150 nan 0.000 0.449 396 M N -0.829 118.823 119.600 0.088 0.000 2.160 396 M HA -0.002 4.480 4.480 0.003 0.000 0.264 396 M C 1.912 178.272 176.300 0.100 0.000 1.073 396 M CA 1.353 56.712 55.300 0.099 0.000 1.142 396 M CB -1.353 31.313 32.600 0.109 0.000 1.358 396 M HN 0.542 nan 8.290 nan 0.000 0.422 397 E N -0.953 119.312 120.200 0.108 0.000 2.118 397 E HA -0.239 4.112 4.350 0.003 0.000 0.195 397 E C 1.857 178.508 176.600 0.085 0.000 0.992 397 E CA 1.254 57.708 56.400 0.092 0.000 0.804 397 E CB -0.298 29.457 29.700 0.093 0.000 0.741 397 E HN 0.417 nan 8.360 nan 0.000 0.458 398 F N 0.808 120.742 119.950 -0.028 0.000 2.171 398 F HA -0.195 4.333 4.527 0.003 0.000 0.300 398 F C 2.007 177.768 175.800 -0.066 0.000 1.090 398 F CA 1.026 59.000 58.000 -0.044 0.000 1.293 398 F CB 0.071 39.039 39.000 -0.053 0.000 1.013 398 F HN 0.015 nan 8.300 nan 0.000 0.486 399 L N -0.129 121.172 121.223 0.131 0.000 2.202 399 L HA 0.088 4.430 4.340 0.003 0.000 0.205 399 L C 2.001 178.832 176.870 -0.065 0.000 1.083 399 L CA 1.316 56.164 54.840 0.015 0.000 0.790 399 L CB -0.596 41.459 42.059 -0.007 0.000 0.942 399 L HN 0.151 nan 8.230 nan 0.000 0.452 400 I N 0.327 120.868 120.570 -0.049 0.000 2.163 400 I HA -0.322 3.850 4.170 0.003 0.000 0.243 400 I C 2.124 178.156 176.117 -0.141 0.000 1.085 400 I CA 1.281 62.521 61.300 -0.101 0.000 1.347 400 I CB -0.555 37.377 38.000 -0.112 0.000 1.044 400 I HN 0.360 nan 8.210 nan 0.000 0.408 401 N N 1.199 119.814 118.700 -0.143 0.000 2.021 401 N HA -0.223 4.519 4.740 0.003 0.000 0.198 401 N C 1.714 177.121 175.510 -0.172 0.000 1.041 401 N CA 1.563 54.517 53.050 -0.160 0.000 0.862 401 N CB -0.384 37.997 38.487 -0.177 0.000 1.048 401 N HN 0.361 nan 8.380 nan 0.000 0.427 402 K N 0.472 120.735 120.400 -0.227 0.000 2.063 402 K HA -0.049 4.273 4.320 0.003 0.000 0.208 402 K C 2.033 178.568 176.600 -0.108 0.000 1.048 402 K CA 0.843 57.018 56.287 -0.187 0.000 0.928 402 K CB -0.265 32.089 32.500 -0.243 0.000 0.713 402 K HN 0.216 nan 8.250 nan 0.000 0.442 403 L N 0.412 121.577 121.223 -0.097 0.000 2.313 403 L HA 0.002 4.343 4.340 0.003 0.000 0.214 403 L C 2.310 179.138 176.870 -0.069 0.000 1.119 403 L CA 0.282 55.085 54.840 -0.060 0.000 0.809 403 L CB -0.415 41.618 42.059 -0.044 0.000 0.933 403 L HN 0.152 nan 8.230 nan 0.000 0.449 404 A N -0.131 122.627 122.820 -0.103 0.000 2.248 404 A HA -0.095 4.226 4.320 0.003 0.000 0.210 404 A C 2.236 179.774 177.584 -0.077 0.000 1.174 404 A CA 0.755 52.724 52.037 -0.113 0.000 0.750 404 A CB -0.270 18.635 19.000 -0.159 0.000 0.780 404 A HN 0.338 nan 8.150 nan 0.000 0.478 405 M N -0.308 119.256 119.600 -0.061 0.000 2.160 405 M HA 0.063 4.545 4.480 0.003 0.000 0.264 405 M C 0.841 177.128 176.300 -0.021 0.000 1.073 405 M CA 1.627 56.903 55.300 -0.040 0.000 1.142 405 M CB -0.730 31.848 32.600 -0.038 0.000 1.358 405 M HN 0.528 nan 8.290 nan 0.000 0.422 406 T N -2.560 111.988 114.554 -0.009 0.000 2.632 406 T HA 0.164 4.516 4.350 0.003 0.000 0.290 406 T C -0.877 173.835 174.700 0.021 0.000 1.899 406 T CA -1.237 60.866 62.100 0.005 0.000 0.946 406 T CB 1.700 70.577 68.868 0.015 0.000 2.024 406 T HN 0.274 nan 8.240 nan 0.000 0.471 407 K N 1.340 121.758 120.400 0.030 0.000 2.490 407 K HA -0.143 4.178 4.320 0.003 0.000 0.264 407 K C 1.587 178.223 176.600 0.059 0.000 1.027 407 K CA 1.207 57.520 56.287 0.042 0.000 1.139 407 K CB -0.109 32.419 32.500 0.047 0.000 0.792 407 K HN 0.795 nan 8.250 nan 0.000 0.479 408 T N 1.309 115.896 114.554 0.055 0.000 2.751 408 T HA -0.290 4.062 4.350 0.003 0.000 0.268 408 T C 1.592 176.365 174.700 0.121 0.000 1.045 408 T CA 1.921 64.061 62.100 0.068 0.000 1.142 408 T CB -0.394 68.499 68.868 0.042 0.000 0.851 408 T HN 0.811 nan 8.240 nan 0.000 0.474 409 N N 0.716 119.488 118.700 0.120 0.000 2.354 409 N HA -0.124 4.617 4.740 0.003 0.000 0.179 409 N C 1.070 176.695 175.510 0.191 0.000 1.021 409 N CA 0.889 54.041 53.050 0.170 0.000 0.887 409 N CB 0.006 38.544 38.487 0.085 0.000 0.974 409 N HN 0.329 nan 8.380 nan 0.000 0.437 410 D N 0.974 121.467 120.400 0.155 0.000 2.097 410 D HA -0.185 4.456 4.640 0.003 0.000 0.195 410 D C 1.374 177.768 176.300 0.155 0.000 0.989 410 D CA 1.170 55.265 54.000 0.158 0.000 0.827 410 D CB -0.516 40.342 40.800 0.097 0.000 0.966 410 D HN 0.443 nan 8.370 nan 0.000 0.456 411 D N -0.662 119.819 120.400 0.135 0.000 2.097 411 D HA -0.196 4.446 4.640 0.003 0.000 0.195 411 D C 1.925 178.352 176.300 0.211 0.000 0.989 411 D CA 0.614 54.688 54.000 0.124 0.000 0.827 411 D CB -0.159 40.690 40.800 0.081 0.000 0.966 411 D HN 0.009 nan 8.370 nan 0.000 0.456 412 F N 0.370 120.364 119.950 0.073 0.000 2.069 412 F HA -0.146 4.383 4.527 0.003 0.000 0.298 412 F C 1.932 177.836 175.800 0.174 0.000 1.113 412 F CA 1.119 59.170 58.000 0.086 0.000 1.214 412 F CB -0.960 38.062 39.000 0.037 0.000 0.978 412 F HN 0.020 nan 8.300 nan 0.000 0.474 413 F N 1.776 121.647 119.950 -0.132 0.000 2.102 413 F HA -0.173 4.356 4.527 0.003 0.000 0.298 413 F C 2.671 178.382 175.800 -0.148 0.000 1.105 413 F CA 1.805 59.654 58.000 -0.252 0.000 1.239 413 F CB -1.233 37.685 39.000 -0.136 0.000 0.991 413 F HN 0.365 nan 8.300 nan 0.000 0.474 414 E N -0.488 119.768 120.200 0.092 0.000 2.077 414 E HA -0.292 4.060 4.350 0.003 0.000 0.193 414 E C 2.203 178.802 176.600 -0.002 0.000 0.989 414 E CA 1.638 58.032 56.400 -0.009 0.000 0.800 414 E CB -0.705 28.997 29.700 0.003 0.000 0.746 414 E HN 0.354 nan 8.360 nan 0.000 0.452 415 M N -0.253 119.375 119.600 0.047 0.000 2.213 415 M HA -0.017 4.465 4.480 0.003 0.000 0.263 415 M C 1.240 177.565 176.300 0.043 0.000 1.062 415 M CA 1.141 56.474 55.300 0.055 0.000 1.105 415 M CB 0.013 32.677 32.600 0.107 0.000 1.385 415 M HN 0.203 nan 8.290 nan 0.000 0.417 416 M N -0.895 118.718 119.600 0.022 0.000 2.208 416 M HA 0.196 4.677 4.480 0.003 0.000 0.199 416 M C 0.192 176.479 176.300 -0.021 0.000 0.987 416 M CA 0.734 56.034 55.300 0.001 0.000 1.703 416 M CB 0.258 32.810 32.600 -0.080 0.000 1.054 416 M HN -0.246 nan 8.290 nan 0.000 0.830 417 K N 0.000 120.385 120.400 -0.024 0.000 2.780 417 K HA 0.000 4.322 4.320 0.003 0.000 0.191 417 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 417 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543