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 1b71_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSLKGSRTE KNILTAFAGE SQARNRYNYF GGQAKKDGFV QISDIFAETA DATA SEQUENCE DQEREHAKRL FKFLEGGDLE IVAAFPAGII ADTHANLIAS AAGEHHEYTE DATA SEQUENCE MYPSFARIAR EEGYEEIARV FASIAVAEEF HEKRFLDFAR NIKEGRVFLR DATA SEQUENCE EQATKWRCRN CGYVHEGTGA PELCPACAHP KAHFELLGIN W 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 0.000 176.363 176.300 0.105 0.000 1.140 1 M CA 0.000 55.406 55.300 0.177 0.000 0.988 1 M CB 0.000 32.702 32.600 0.169 0.000 1.302 2 K N -1.144 119.380 120.400 0.207 0.000 4.618 2 K HA 0.242 4.573 4.320 0.018 0.000 0.604 2 K C -1.290 175.423 176.600 0.189 0.000 0.801 2 K CA -0.254 56.123 56.287 0.150 0.000 0.856 2 K CB -0.118 32.430 32.500 0.079 0.000 1.956 2 K HN 0.723 nan 8.250 nan 0.000 0.888 3 S N -0.126 115.701 115.700 0.211 0.000 2.532 3 S HA 0.481 4.962 4.470 0.018 0.000 0.299 3 S C 0.350 175.038 174.600 0.147 0.000 1.105 3 S CA -0.793 57.486 58.200 0.132 0.000 1.018 3 S CB 1.444 64.687 63.200 0.071 0.000 1.021 3 S HN 0.425 nan 8.310 nan 0.000 0.483 4 L N 3.129 124.330 121.223 -0.036 0.000 2.109 4 L HA 0.262 4.613 4.340 0.018 0.000 0.207 4 L C 1.159 177.991 176.870 -0.063 0.000 1.086 4 L CA 1.195 55.914 54.840 -0.201 0.000 0.760 4 L CB -0.531 41.367 42.059 -0.268 0.000 0.910 4 L HN 0.588 nan 8.230 nan 0.000 0.437 5 K N 1.180 121.564 120.400 -0.028 0.000 2.404 5 K HA 0.105 4.436 4.320 0.018 0.000 0.271 5 K C 1.258 177.864 176.600 0.010 0.000 1.130 5 K CA 0.929 57.207 56.287 -0.015 0.000 1.181 5 K CB -0.811 31.684 32.500 -0.008 0.000 0.840 5 K HN 0.424 nan 8.250 nan 0.000 0.483 6 G N 1.842 110.643 108.800 0.001 0.000 2.217 6 G HA2 -0.322 3.649 3.960 0.018 0.000 0.246 6 G HA3 -0.322 3.649 3.960 0.018 0.000 0.246 6 G C 0.323 175.239 174.900 0.027 0.000 0.990 6 G CA 0.535 45.644 45.100 0.013 0.000 0.627 6 G HN 0.777 nan 8.290 nan 0.000 0.522 7 S N -0.286 115.438 115.700 0.041 0.000 2.608 7 S HA 0.586 5.067 4.470 0.018 0.000 0.261 7 S C 1.539 176.159 174.600 0.034 0.000 1.314 7 S CA 0.355 58.605 58.200 0.083 0.000 0.992 7 S CB 1.472 64.785 63.200 0.188 0.000 0.935 7 S HN 0.197 nan 8.310 nan 0.000 0.564 8 R N 0.578 121.107 120.500 0.047 0.000 2.115 8 R HA 0.007 4.358 4.340 0.018 0.000 0.226 8 R C 2.343 178.612 176.300 -0.052 0.000 1.100 8 R CA 1.551 57.651 56.100 -0.001 0.000 0.980 8 R CB -1.809 28.497 30.300 0.010 0.000 0.875 8 R HN 0.877 nan 8.270 nan 0.000 0.445 9 T N 0.866 115.411 114.554 -0.014 0.000 2.759 9 T HA -0.186 4.175 4.350 0.018 0.000 0.269 9 T C 1.635 176.246 174.700 -0.148 0.000 1.042 9 T CA 1.638 63.692 62.100 -0.077 0.000 1.140 9 T CB -0.092 68.750 68.868 -0.043 0.000 0.864 9 T HN 0.443 nan 8.240 nan 0.000 0.455 10 E N 0.953 121.061 120.200 -0.153 0.000 2.085 10 E HA -0.222 4.139 4.350 0.018 0.000 0.194 10 E C 1.947 178.496 176.600 -0.084 0.000 0.994 10 E CA 1.299 57.618 56.400 -0.135 0.000 0.801 10 E CB -0.000 29.636 29.700 -0.107 0.000 0.743 10 E HN 0.381 nan 8.360 nan 0.000 0.453 11 K N 0.176 120.529 120.400 -0.078 0.000 2.217 11 K HA -0.019 4.312 4.320 0.018 0.000 0.202 11 K C 1.852 178.384 176.600 -0.113 0.000 1.051 11 K CA 0.962 57.216 56.287 -0.055 0.000 0.952 11 K CB 0.086 32.565 32.500 -0.036 0.000 0.736 11 K HN 0.097 nan 8.250 nan 0.000 0.453 12 N N 0.883 119.421 118.700 -0.270 0.000 2.171 12 N HA -0.057 4.693 4.740 0.018 0.000 0.184 12 N C 1.695 177.035 175.510 -0.284 0.000 1.021 12 N CA 1.037 53.671 53.050 -0.693 0.000 0.854 12 N CB -0.076 37.675 38.487 -1.228 0.000 0.994 12 N HN 0.128 nan 8.380 nan 0.000 0.426 13 I N 0.526 121.104 120.570 0.015 0.000 2.163 13 I HA -0.249 3.932 4.170 0.018 0.000 0.243 13 I C 2.161 178.423 176.117 0.242 0.000 1.085 13 I CA 0.813 62.240 61.300 0.212 0.000 1.347 13 I CB -0.219 37.825 38.000 0.074 0.000 1.044 13 I HN 0.079 nan 8.210 nan 0.000 0.408 14 L N 0.363 121.676 121.223 0.149 0.000 2.083 14 L HA -0.164 4.187 4.340 0.018 0.000 0.209 14 L C 2.402 179.467 176.870 0.325 0.000 1.083 14 L CA 2.034 57.018 54.840 0.240 0.000 0.752 14 L CB -0.835 41.312 42.059 0.147 0.000 0.899 14 L HN 0.134 nan 8.230 nan 0.000 0.433 15 T N -0.331 114.366 114.554 0.238 0.000 2.821 15 T HA -0.078 4.283 4.350 0.018 0.000 0.267 15 T C 1.909 176.853 174.700 0.407 0.000 1.046 15 T CA 1.156 63.445 62.100 0.314 0.000 1.139 15 T CB -0.378 68.631 68.868 0.235 0.000 0.871 15 T HN 0.522 nan 8.240 nan 0.000 0.454 16 A N 1.276 124.351 122.820 0.426 0.000 1.877 16 A HA -0.041 4.290 4.320 0.018 0.000 0.216 16 A C 1.992 179.848 177.584 0.454 0.000 1.186 16 A CA 1.402 53.742 52.037 0.504 0.000 0.620 16 A CB -1.070 18.360 19.000 0.717 0.000 0.822 16 A HN 0.479 nan 8.150 nan 0.000 0.443 17 F N 1.202 121.345 119.950 0.322 0.000 2.120 17 F HA -0.187 4.350 4.527 0.017 0.000 0.300 17 F C 2.430 178.330 175.800 0.167 0.000 1.095 17 F CA 1.375 59.531 58.000 0.259 0.000 1.249 17 F CB -0.415 38.755 39.000 0.283 0.000 0.995 17 F HN 0.240 nan 8.300 nan 0.000 0.480 18 A N -0.109 122.781 122.820 0.117 0.000 1.929 18 A HA 0.063 4.394 4.320 0.018 0.000 0.216 18 A C 2.454 179.872 177.584 -0.277 0.000 1.176 18 A CA 1.413 53.372 52.037 -0.130 0.000 0.628 18 A CB -1.646 17.373 19.000 0.032 0.000 0.816 18 A HN 0.502 nan 8.150 nan 0.000 0.444 19 G N -0.468 108.364 108.800 0.053 0.000 2.396 19 G HA2 -0.101 3.870 3.960 0.018 0.000 0.214 19 G HA3 -0.101 3.870 3.960 0.018 0.000 0.214 19 G C 1.382 176.283 174.900 0.001 0.000 1.166 19 G CA 0.807 45.975 45.100 0.114 0.000 0.793 19 G HN 0.611 nan 8.290 nan 0.000 0.533 20 E N 0.797 121.037 120.200 0.066 0.000 2.150 20 E HA -0.063 4.298 4.350 0.018 0.000 0.193 20 E C 2.813 179.315 176.600 -0.164 0.000 0.985 20 E CA 1.011 57.439 56.400 0.046 0.000 0.814 20 E CB -0.029 29.799 29.700 0.213 0.000 0.752 20 E HN 0.321 nan 8.360 nan 0.000 0.466 21 S N 1.093 116.579 115.700 -0.356 0.000 2.382 21 S HA -0.199 4.282 4.470 0.018 0.000 0.228 21 S C 1.889 176.267 174.600 -0.370 0.000 1.027 21 S CA 1.115 59.047 58.200 -0.447 0.000 0.991 21 S CB -0.141 62.650 63.200 -0.681 0.000 0.823 21 S HN 0.297 nan 8.310 nan 0.000 0.469 22 Q N 0.449 120.027 119.800 -0.370 0.000 2.230 22 Q HA 0.108 4.459 4.340 0.018 0.000 0.202 22 Q C 2.378 178.123 176.000 -0.426 0.000 0.963 22 Q CA 1.014 56.593 55.803 -0.373 0.000 0.866 22 Q CB -0.255 28.253 28.738 -0.384 0.000 0.931 22 Q HN 0.588 nan 8.270 nan 0.000 0.452 23 A N 1.415 123.991 122.820 -0.408 0.000 1.929 23 A HA -0.172 4.159 4.320 0.018 0.000 0.216 23 A C 2.039 179.147 177.584 -0.793 0.000 1.176 23 A CA 1.142 52.783 52.037 -0.660 0.000 0.628 23 A CB -0.400 18.320 19.000 -0.468 0.000 0.816 23 A HN 0.224 nan 8.150 nan 0.000 0.444 24 R N -0.162 120.076 120.500 -0.437 0.000 2.083 24 R HA -0.190 4.161 4.340 0.018 0.000 0.237 24 R C 1.880 177.919 176.300 -0.434 0.000 1.137 24 R CA 1.893 57.810 56.100 -0.304 0.000 0.951 24 R CB -0.355 29.821 30.300 -0.207 0.000 0.851 24 R HN 0.479 nan 8.270 nan 0.000 0.434 25 N N 0.608 118.978 118.700 -0.550 0.000 2.043 25 N HA -0.153 4.598 4.740 0.018 0.000 0.193 25 N C 1.818 176.507 175.510 -1.369 0.000 1.037 25 N CA 1.561 54.085 53.050 -0.877 0.000 0.851 25 N CB -0.249 37.819 38.487 -0.698 0.000 1.027 25 N HN 0.292 nan 8.380 nan 0.000 0.422 26 R N -0.450 119.403 120.500 -1.078 0.000 2.081 26 R HA -0.112 4.239 4.340 0.018 0.000 0.235 26 R C 1.960 177.519 176.300 -1.235 0.000 1.131 26 R CA 1.099 56.464 56.100 -1.225 0.000 0.960 26 R CB -0.403 29.265 30.300 -1.053 0.000 0.856 26 R HN 0.333 nan 8.270 nan 0.000 0.436 27 Y N 0.910 120.790 120.300 -0.700 0.000 2.224 27 Y HA -0.134 4.424 4.550 0.013 0.000 0.289 27 Y C 1.854 177.562 175.900 -0.321 0.000 1.146 27 Y CA 0.620 58.505 58.100 -0.357 0.000 1.182 27 Y CB -0.911 37.581 38.460 0.054 0.000 0.983 27 Y HN 0.140 nan 8.280 nan 0.000 0.524 28 N N -1.069 117.498 118.700 -0.221 0.000 2.120 28 N HA -0.211 4.540 4.740 0.018 0.000 0.188 28 N C 1.432 176.911 175.510 -0.052 0.000 1.024 28 N CA 1.333 54.312 53.050 -0.117 0.000 0.852 28 N CB -0.306 38.095 38.487 -0.145 0.000 1.003 28 N HN 0.186 nan 8.380 nan 0.000 0.424 29 Y N -0.127 120.042 120.300 -0.218 0.000 2.224 29 Y HA -0.090 4.468 4.550 0.014 0.000 0.289 29 Y C 1.835 177.676 175.900 -0.098 0.000 1.146 29 Y CA 0.362 58.358 58.100 -0.173 0.000 1.182 29 Y CB -0.914 37.413 38.460 -0.222 0.000 0.983 29 Y HN 0.066 nan 8.280 nan 0.000 0.524 30 F N -0.021 119.779 119.950 -0.250 0.000 2.134 30 F HA -0.020 4.518 4.527 0.018 0.000 0.299 30 F C 2.572 178.000 175.800 -0.619 0.000 1.097 30 F CA 0.725 58.329 58.000 -0.660 0.000 1.264 30 F CB -1.479 36.643 39.000 -1.463 0.000 1.001 30 F HN 0.066 nan 8.300 nan 0.000 0.479 31 G N -0.166 108.525 108.800 -0.181 0.000 2.440 31 G HA2 -0.184 3.787 3.960 0.018 0.000 0.218 31 G HA3 -0.184 3.787 3.960 0.018 0.000 0.218 31 G C 2.074 177.052 174.900 0.129 0.000 1.154 31 G CA 0.939 46.131 45.100 0.153 0.000 0.767 31 G HN 0.515 nan 8.290 nan 0.000 0.552 32 G N 0.004 108.861 108.800 0.096 0.000 2.402 32 G HA2 -0.198 3.773 3.960 0.018 0.000 0.216 32 G HA3 -0.198 3.773 3.960 0.018 0.000 0.216 32 G C 1.788 176.739 174.900 0.086 0.000 1.162 32 G CA 1.307 46.461 45.100 0.090 0.000 0.777 32 G HN 0.483 nan 8.290 nan 0.000 0.539 33 Q N 0.767 120.620 119.800 0.088 0.000 2.124 33 Q HA 0.100 4.451 4.340 0.018 0.000 0.202 33 Q C 2.611 178.688 176.000 0.128 0.000 0.977 33 Q CA 1.833 57.690 55.803 0.089 0.000 0.850 33 Q CB -0.574 28.213 28.738 0.082 0.000 0.901 33 Q HN 0.383 nan 8.270 nan 0.000 0.429 34 A N -0.000 122.924 122.820 0.173 0.000 1.930 34 A HA -0.160 4.171 4.320 0.018 0.000 0.217 34 A C 2.030 179.748 177.584 0.224 0.000 1.175 34 A CA 1.724 53.935 52.037 0.291 0.000 0.627 34 A CB -0.524 18.705 19.000 0.382 0.000 0.815 34 A HN 0.317 nan 8.150 nan 0.000 0.443 35 K N 0.530 121.017 120.400 0.146 0.000 2.063 35 K HA -0.139 4.192 4.320 0.018 0.000 0.208 35 K C 1.899 178.519 176.600 0.035 0.000 1.048 35 K CA 1.847 58.179 56.287 0.075 0.000 0.928 35 K CB -0.141 32.396 32.500 0.062 0.000 0.713 35 K HN 0.440 nan 8.250 nan 0.000 0.442 36 K N 0.218 120.647 120.400 0.048 0.000 2.148 36 K HA -0.111 4.220 4.320 0.018 0.000 0.204 36 K C 1.288 177.884 176.600 -0.007 0.000 1.050 36 K CA 1.334 57.633 56.287 0.020 0.000 0.942 36 K CB -0.101 32.417 32.500 0.030 0.000 0.724 36 K HN 0.241 nan 8.250 nan 0.000 0.446 37 D N -0.250 120.167 120.400 0.027 0.000 2.348 37 D HA -0.023 4.628 4.640 0.018 0.000 0.216 37 D C 1.057 177.141 176.300 -0.361 0.000 0.970 37 D CA 0.947 54.933 54.000 -0.022 0.000 0.889 37 D CB 0.339 41.294 40.800 0.258 0.000 0.912 37 D HN 0.454 nan 8.370 nan 0.000 0.524 38 G N 0.204 108.823 108.800 -0.302 0.000 2.134 38 G HA2 -0.237 3.734 3.960 0.018 0.000 0.209 38 G HA3 -0.237 3.734 3.960 0.018 0.000 0.209 38 G C -0.107 174.565 174.900 -0.380 0.000 0.993 38 G CA -0.499 44.367 45.100 -0.390 0.000 0.669 38 G HN 0.203 nan 8.290 nan 0.000 0.519 39 F N 0.731 120.772 119.950 0.150 0.000 2.363 39 F HA 0.529 5.065 4.527 0.015 0.000 0.366 39 F C 1.385 177.228 175.800 0.072 0.000 1.083 39 F CA -0.840 57.264 58.000 0.175 0.000 1.176 39 F CB 1.293 40.353 39.000 0.101 0.000 1.432 39 F HN -0.074 nan 8.300 nan 0.000 0.482 40 V N 1.271 121.285 119.914 0.165 0.000 2.358 40 V HA -0.254 3.877 4.120 0.018 0.000 0.246 40 V C 2.447 178.583 176.094 0.069 0.000 1.047 40 V CA 1.950 64.272 62.300 0.037 0.000 1.035 40 V CB -0.297 31.424 31.823 -0.170 0.000 0.658 40 V HN 0.771 nan 8.190 nan 0.000 0.452 41 Q N -0.238 119.627 119.800 0.108 0.000 2.084 41 Q HA -0.199 4.152 4.340 0.018 0.000 0.202 41 Q C 2.240 178.147 176.000 -0.155 0.000 0.978 41 Q CA 1.928 57.747 55.803 0.027 0.000 0.844 41 Q CB -0.128 28.666 28.738 0.093 0.000 0.898 41 Q HN 0.631 nan 8.270 nan 0.000 0.426 42 I N 0.084 120.509 120.570 -0.242 0.000 2.315 42 I HA -0.229 3.952 4.170 0.018 0.000 0.248 42 I C 2.592 178.651 176.117 -0.097 0.000 1.117 42 I CA 0.814 61.844 61.300 -0.451 0.000 1.404 42 I CB -0.328 37.412 38.000 -0.434 0.000 1.071 42 I HN 0.219 nan 8.210 nan 0.000 0.419 43 S N 0.922 116.679 115.700 0.096 0.000 2.353 43 S HA -0.243 4.238 4.470 0.018 0.000 0.222 43 S C 1.682 176.372 174.600 0.149 0.000 1.035 43 S CA 2.027 60.344 58.200 0.196 0.000 1.025 43 S CB -0.255 63.031 63.200 0.144 0.000 0.902 43 S HN 0.383 nan 8.310 nan 0.000 0.440 44 D N 0.595 121.033 120.400 0.063 0.000 2.218 44 D HA -0.002 4.649 4.640 0.018 0.000 0.204 44 D C 1.746 178.058 176.300 0.019 0.000 0.976 44 D CA 0.742 54.772 54.000 0.051 0.000 0.853 44 D CB -0.287 40.536 40.800 0.039 0.000 0.939 44 D HN 0.433 nan 8.370 nan 0.000 0.481 45 I N -0.123 120.403 120.570 -0.073 0.000 2.500 45 I HA -0.180 4.001 4.170 0.018 0.000 0.252 45 I C 1.855 177.912 176.117 -0.100 0.000 1.142 45 I CA 0.385 61.597 61.300 -0.146 0.000 1.451 45 I CB -0.023 37.800 38.000 -0.295 0.000 1.093 45 I HN -0.153 nan 8.210 nan 0.000 0.430 46 F N 0.973 120.939 119.950 0.027 0.000 2.069 46 F HA -0.300 4.234 4.527 0.012 0.000 0.298 46 F C 2.589 178.419 175.800 0.050 0.000 1.113 46 F CA 1.516 59.562 58.000 0.076 0.000 1.214 46 F CB -1.190 37.873 39.000 0.105 0.000 0.978 46 F HN 0.046 nan 8.300 nan 0.000 0.474 47 A N -0.697 122.273 122.820 0.251 0.000 1.940 47 A HA -0.265 4.066 4.320 0.018 0.000 0.219 47 A C 2.240 179.877 177.584 0.088 0.000 1.176 47 A CA 1.969 54.091 52.037 0.142 0.000 0.631 47 A CB -0.919 18.144 19.000 0.105 0.000 0.814 47 A HN 0.488 nan 8.150 nan 0.000 0.446 48 E N -0.788 119.444 120.200 0.052 0.000 2.047 48 E HA -0.152 4.209 4.350 0.018 0.000 0.191 48 E C 1.981 178.574 176.600 -0.011 0.000 0.987 48 E CA 1.621 58.031 56.400 0.018 0.000 0.799 48 E CB -0.140 29.561 29.700 0.000 0.000 0.752 48 E HN 0.583 nan 8.360 nan 0.000 0.449 49 T N 0.924 115.434 114.554 -0.073 0.000 2.746 49 T HA -0.153 4.208 4.350 0.018 0.000 0.267 49 T C 1.900 176.628 174.700 0.048 0.000 1.039 49 T CA 1.265 63.245 62.100 -0.199 0.000 1.142 49 T CB -0.353 68.261 68.868 -0.422 0.000 0.866 49 T HN 0.323 nan 8.240 nan 0.000 0.444 50 A N 2.253 125.181 122.820 0.180 0.000 1.892 50 A HA -0.224 4.107 4.320 0.018 0.000 0.218 50 A C 2.139 179.754 177.584 0.052 0.000 1.188 50 A CA 2.019 54.157 52.037 0.168 0.000 0.631 50 A CB -0.794 18.268 19.000 0.104 0.000 0.822 50 A HN 0.359 nan 8.150 nan 0.000 0.447 51 D N -0.711 119.707 120.400 0.031 0.000 2.144 51 D HA -0.120 4.531 4.640 0.018 0.000 0.199 51 D C 2.207 178.495 176.300 -0.021 0.000 0.984 51 D CA 1.343 55.347 54.000 0.006 0.000 0.834 51 D CB -0.351 40.458 40.800 0.016 0.000 0.955 51 D HN 0.654 nan 8.370 nan 0.000 0.465 52 Q N 0.121 119.901 119.800 -0.034 0.000 2.172 52 Q HA -0.083 4.268 4.340 0.018 0.000 0.200 52 Q C 1.868 177.669 176.000 -0.331 0.000 0.964 52 Q CA 0.627 56.356 55.803 -0.123 0.000 0.855 52 Q CB 0.157 28.894 28.738 -0.001 0.000 0.918 52 Q HN 0.264 nan 8.270 nan 0.000 0.444 53 E N 0.841 120.965 120.200 -0.127 0.000 2.110 53 E HA -0.211 4.150 4.350 0.018 0.000 0.193 53 E C 1.848 178.434 176.600 -0.023 0.000 0.988 53 E CA 0.846 57.221 56.400 -0.042 0.000 0.804 53 E CB -0.234 29.531 29.700 0.109 0.000 0.745 53 E HN 0.313 nan 8.360 nan 0.000 0.458 54 R N 1.041 121.522 120.500 -0.032 0.000 2.127 54 R HA -0.150 4.201 4.340 0.018 0.000 0.238 54 R C 1.652 177.974 176.300 0.036 0.000 1.134 54 R CA 1.243 57.338 56.100 -0.009 0.000 0.975 54 R CB 0.147 30.435 30.300 -0.019 0.000 0.865 54 R HN 0.028 nan 8.270 nan 0.000 0.447 55 E N -0.371 119.829 120.200 0.001 0.000 2.230 55 E HA -0.102 4.259 4.350 0.018 0.000 0.192 55 E C 1.807 178.506 176.600 0.165 0.000 0.987 55 E CA 0.910 57.343 56.400 0.056 0.000 0.841 55 E CB -0.209 29.506 29.700 0.025 0.000 0.783 55 E HN 0.675 nan 8.360 nan 0.000 0.481 56 H N 0.807 119.965 119.070 0.147 0.000 2.326 56 H HA 0.002 4.573 4.556 0.024 0.000 0.301 56 H C 2.133 177.593 175.328 0.220 0.000 1.081 56 H CA 0.953 57.101 56.048 0.166 0.000 1.334 56 H CB 0.134 30.009 29.762 0.188 0.000 1.385 56 H HN 0.166 nan 8.280 nan 0.000 0.504 57 A N 1.399 124.431 122.820 0.353 0.000 1.933 57 A HA -0.205 4.126 4.320 0.018 0.000 0.218 57 A C 2.190 180.052 177.584 0.463 0.000 1.175 57 A CA 1.585 53.877 52.037 0.426 0.000 0.628 57 A CB -0.402 18.726 19.000 0.213 0.000 0.814 57 A HN 0.304 nan 8.150 nan 0.000 0.444 58 K N -0.625 119.946 120.400 0.285 0.000 2.026 58 K HA -0.210 4.121 4.320 0.018 0.000 0.208 58 K C 2.321 179.032 176.600 0.184 0.000 1.048 58 K CA 1.629 58.048 56.287 0.219 0.000 0.929 58 K CB -0.173 32.400 32.500 0.121 0.000 0.713 58 K HN 0.316 nan 8.250 nan 0.000 0.439 59 R N 1.058 121.651 120.500 0.154 0.000 2.083 59 R HA -0.090 4.261 4.340 0.018 0.000 0.237 59 R C 2.255 178.605 176.300 0.082 0.000 1.137 59 R CA 1.492 57.629 56.100 0.062 0.000 0.951 59 R CB -0.538 29.822 30.300 0.100 0.000 0.851 59 R HN 0.233 nan 8.270 nan 0.000 0.434 60 L N -0.804 120.578 121.223 0.265 0.000 2.017 60 L HA -0.144 4.207 4.340 0.018 0.000 0.208 60 L C 2.284 179.301 176.870 0.244 0.000 1.073 60 L CA 1.438 56.493 54.840 0.357 0.000 0.745 60 L CB -0.579 41.722 42.059 0.404 0.000 0.894 60 L HN 0.205 nan 8.230 nan 0.000 0.432 61 F N 1.164 121.120 119.950 0.009 0.000 2.161 61 F HA -0.229 4.312 4.527 0.023 0.000 0.300 61 F C 2.311 177.994 175.800 -0.194 0.000 1.089 61 F CA 1.561 59.392 58.000 -0.282 0.000 1.282 61 F CB -0.127 38.598 39.000 -0.458 0.000 1.010 61 F HN -0.129 nan 8.300 nan 0.000 0.485 62 K N -0.836 119.531 120.400 -0.055 0.000 2.515 62 K HA -0.119 4.212 4.320 0.018 0.000 0.196 62 K C 1.624 178.022 176.600 -0.336 0.000 1.038 62 K CA 0.731 56.888 56.287 -0.217 0.000 0.967 62 K CB -0.298 32.075 32.500 -0.211 0.000 0.780 62 K HN 0.242 nan 8.250 nan 0.000 0.483 63 F N 1.023 120.868 119.950 -0.175 0.000 2.293 63 F HA 0.026 4.564 4.527 0.019 0.000 0.297 63 F C 0.768 176.428 175.800 -0.233 0.000 1.089 63 F CA 0.367 58.257 58.000 -0.185 0.000 1.377 63 F CB -0.136 38.752 39.000 -0.187 0.000 1.051 63 F HN -0.145 nan 8.300 nan 0.000 0.511 64 L N 1.494 122.626 121.223 -0.150 0.000 2.483 64 L HA 0.044 4.395 4.340 0.018 0.000 0.276 64 L C 1.189 177.920 176.870 -0.232 0.000 1.213 64 L CA 0.193 54.891 54.840 -0.236 0.000 0.843 64 L CB 0.232 42.049 42.059 -0.404 0.000 1.107 64 L HN 0.248 nan 8.230 nan 0.000 0.487 65 E N 1.103 121.204 120.200 -0.165 0.000 2.734 65 E HA 0.271 4.632 4.350 0.018 0.000 0.211 65 E C 0.253 176.787 176.600 -0.111 0.000 0.991 65 E CA -0.198 56.127 56.400 -0.124 0.000 1.065 65 E CB 0.930 30.584 29.700 -0.076 0.000 1.047 65 E HN 0.740 nan 8.360 nan 0.000 0.470 66 G N -0.076 108.641 108.800 -0.138 0.000 3.251 66 G HA2 0.631 4.602 3.960 0.018 0.000 0.248 66 G HA3 0.631 4.602 3.960 0.018 0.000 0.248 66 G C -0.095 174.759 174.900 -0.077 0.000 1.320 66 G CA -0.236 44.808 45.100 -0.093 0.000 0.982 66 G HN 0.151 nan 8.290 nan 0.000 0.575 67 G N -1.318 107.453 108.800 -0.047 0.000 2.940 67 G HA2 0.477 4.448 3.960 0.018 0.000 0.164 67 G HA3 0.477 4.448 3.960 0.018 0.000 0.164 67 G C -0.700 174.193 174.900 -0.012 0.000 1.326 67 G CA -0.457 44.628 45.100 -0.024 0.000 1.020 67 G HN 0.468 nan 8.290 nan 0.000 0.586 68 D N -0.154 120.249 120.400 0.005 0.000 2.362 68 D HA 0.372 5.023 4.640 0.018 0.000 0.242 68 D C -0.510 175.800 176.300 0.017 0.000 1.132 68 D CA 0.610 54.622 54.000 0.020 0.000 0.907 68 D CB 2.133 42.948 40.800 0.026 0.000 1.195 68 D HN 0.201 nan 8.370 nan 0.000 0.429 69 L N 0.681 121.922 121.223 0.030 0.000 2.641 69 L HA 0.184 4.535 4.340 0.018 0.000 0.261 69 L C -0.863 176.036 176.870 0.047 0.000 0.926 69 L CA -0.620 54.237 54.840 0.028 0.000 0.917 69 L CB 2.142 44.210 42.059 0.014 0.000 1.361 69 L HN 0.268 nan 8.230 nan 0.000 0.417 70 E N 5.271 125.496 120.200 0.042 0.000 2.338 70 E HA 0.552 4.913 4.350 0.018 0.000 0.272 70 E C -0.983 175.652 176.600 0.058 0.000 1.029 70 E CA -0.456 55.974 56.400 0.050 0.000 0.872 70 E CB 0.938 30.661 29.700 0.038 0.000 1.015 70 E HN 0.556 nan 8.360 nan 0.000 0.417 71 I N 0.817 121.434 120.570 0.079 0.000 2.769 71 I HA 0.548 4.729 4.170 0.018 0.000 0.298 71 I C -1.135 175.031 176.117 0.082 0.000 1.128 71 I CA -1.289 60.063 61.300 0.086 0.000 1.031 71 I CB 1.960 40.036 38.000 0.127 0.000 1.235 71 I HN 0.187 nan 8.210 nan 0.000 0.423 72 V N 3.629 123.575 119.914 0.054 0.000 2.483 72 V HA 0.976 5.107 4.120 0.018 0.000 0.295 72 V C 0.271 176.359 176.094 -0.009 0.000 1.035 72 V CA -0.203 62.115 62.300 0.029 0.000 0.896 72 V CB 0.922 32.752 31.823 0.011 0.000 0.986 72 V HN 1.130 nan 8.190 nan 0.000 0.447 73 A N 3.223 125.995 122.820 -0.079 0.000 2.569 73 A HA 0.879 5.210 4.320 0.018 0.000 0.292 73 A C -0.864 176.415 177.584 -0.509 0.000 1.032 73 A CA -0.051 51.810 52.037 -0.293 0.000 0.669 73 A CB 1.022 19.834 19.000 -0.313 0.000 1.290 73 A HN 1.717 nan 8.150 nan 0.000 0.422 74 A N 0.399 122.826 122.820 -0.655 0.000 2.325 74 A HA 0.975 5.306 4.320 0.018 0.000 0.333 74 A C -1.103 176.002 177.584 -0.799 0.000 1.155 74 A CA -0.335 51.389 52.037 -0.521 0.000 0.814 74 A CB 0.398 19.233 19.000 -0.276 0.000 1.206 74 A HN 1.287 nan 8.150 nan 0.000 0.482 75 F N 0.131 120.064 119.950 -0.028 0.000 2.631 75 F HA 0.522 5.062 4.527 0.021 0.000 0.308 75 F C -2.296 173.487 175.800 -0.029 0.000 1.097 75 F CA -1.950 56.032 58.000 -0.030 0.000 0.952 75 F CB 1.315 40.301 39.000 -0.023 0.000 1.307 75 F HN 0.341 nan 8.300 nan 0.000 0.450 76 P HA 0.326 nan 4.420 nan 0.000 0.267 76 P C -0.842 176.515 177.300 0.096 0.000 1.205 76 P CA -0.231 62.927 63.100 0.097 0.000 0.765 76 P CB 0.589 32.343 31.700 0.090 0.000 0.828 77 A N 3.062 125.926 122.820 0.072 0.000 3.016 77 A HA 0.612 4.943 4.320 0.018 0.000 0.303 77 A C 0.813 178.428 177.584 0.051 0.000 1.507 77 A CA 0.323 52.395 52.037 0.058 0.000 1.196 77 A CB -1.031 17.998 19.000 0.049 0.000 1.169 77 A HN 0.894 nan 8.150 nan 0.000 0.544 78 G N 0.250 109.085 108.800 0.057 0.000 2.566 78 G HA2 0.108 4.079 3.960 0.018 0.000 0.599 78 G HA3 0.108 4.079 3.960 0.018 0.000 0.599 78 G C -0.896 174.070 174.900 0.109 0.000 1.292 78 G CA -0.192 44.951 45.100 0.072 0.000 0.922 78 G HN 1.152 nan 8.290 nan 0.000 0.514 79 I N -0.468 120.194 120.570 0.154 0.000 2.994 79 I HA 0.626 4.807 4.170 0.018 0.000 0.306 79 I C -0.499 175.756 176.117 0.230 0.000 1.195 79 I CA -1.299 60.083 61.300 0.136 0.000 1.001 79 I CB 2.053 40.100 38.000 0.079 0.000 1.244 79 I HN 0.632 nan 8.210 nan 0.000 0.437 80 I N 5.098 125.786 120.570 0.197 0.000 2.297 80 I HA 0.438 4.619 4.170 0.018 0.000 0.291 80 I C 0.462 176.634 176.117 0.091 0.000 1.033 80 I CA -0.082 61.369 61.300 0.253 0.000 1.253 80 I CB 1.188 39.319 38.000 0.217 0.000 1.396 80 I HN 0.614 nan 8.210 nan 0.000 0.476 81 A N 5.033 127.855 122.820 0.003 0.000 3.200 81 A HA 0.505 4.836 4.320 0.018 0.000 0.208 81 A C -0.322 177.247 177.584 -0.026 0.000 1.360 81 A CA -0.559 51.468 52.037 -0.017 0.000 0.892 81 A CB 0.378 19.357 19.000 -0.035 0.000 1.600 81 A HN 0.513 nan 8.150 nan 0.000 0.501 82 D N -0.463 119.937 120.400 -0.000 0.000 2.378 82 D HA 0.225 4.876 4.640 0.018 0.000 0.238 82 D C 1.296 177.600 176.300 0.007 0.000 1.180 82 D CA 0.630 54.652 54.000 0.038 0.000 0.895 82 D CB 0.962 41.806 40.800 0.074 0.000 1.192 82 D HN 0.388 nan 8.370 nan 0.000 0.438 83 T N 0.314 114.919 114.554 0.085 0.000 2.652 83 T HA -0.233 4.128 4.350 0.018 0.000 0.267 83 T C 1.628 176.320 174.700 -0.012 0.000 1.039 83 T CA 1.805 63.937 62.100 0.054 0.000 1.153 83 T CB -0.522 68.453 68.868 0.178 0.000 0.863 83 T HN 0.515 nan 8.240 nan 0.000 0.428 84 H N 1.386 120.419 119.070 -0.062 0.000 2.267 84 H HA -0.154 4.413 4.556 0.018 0.000 0.291 84 H C 2.224 177.504 175.328 -0.081 0.000 1.094 84 H CA 2.224 58.230 56.048 -0.070 0.000 1.227 84 H CB -0.584 29.156 29.762 -0.037 0.000 1.351 84 H HN 0.323 nan 8.280 nan 0.000 0.483 85 A N 0.423 123.246 122.820 0.004 0.000 1.908 85 A HA -0.243 4.088 4.320 0.018 0.000 0.218 85 A C 2.272 179.704 177.584 -0.254 0.000 1.181 85 A CA 1.821 53.806 52.037 -0.087 0.000 0.627 85 A CB -0.498 18.488 19.000 -0.024 0.000 0.818 85 A HN 0.617 nan 8.150 nan 0.000 0.445 86 N N 0.125 118.603 118.700 -0.371 0.000 2.166 86 N HA -0.095 4.656 4.740 0.018 0.000 0.186 86 N C 1.606 176.809 175.510 -0.512 0.000 1.019 86 N CA 1.347 53.914 53.050 -0.804 0.000 0.856 86 N CB -0.501 37.272 38.487 -1.190 0.000 0.993 86 N HN 0.526 nan 8.380 nan 0.000 0.426 87 L N 0.338 121.392 121.223 -0.283 0.000 2.093 87 L HA -0.053 4.298 4.340 0.018 0.000 0.208 87 L C 1.904 178.628 176.870 -0.243 0.000 1.085 87 L CA 0.559 55.237 54.840 -0.270 0.000 0.755 87 L CB -0.183 41.758 42.059 -0.196 0.000 0.904 87 L HN 0.094 nan 8.230 nan 0.000 0.435 88 I N 0.031 120.441 120.570 -0.268 0.000 2.333 88 I HA -0.149 4.032 4.170 0.018 0.000 0.246 88 I C 2.812 178.886 176.117 -0.071 0.000 1.106 88 I CA 1.335 62.535 61.300 -0.167 0.000 1.411 88 I CB -1.458 36.430 38.000 -0.187 0.000 1.082 88 I HN 0.138 nan 8.210 nan 0.000 0.420 89 A N 0.434 123.201 122.820 -0.089 0.000 1.940 89 A HA -0.180 4.151 4.320 0.018 0.000 0.219 89 A C 2.583 180.223 177.584 0.093 0.000 1.176 89 A CA 2.142 54.181 52.037 0.003 0.000 0.631 89 A CB -0.673 18.330 19.000 0.004 0.000 0.814 89 A HN 0.417 nan 8.150 nan 0.000 0.446 90 S N -0.287 115.445 115.700 0.053 0.000 2.368 90 S HA 0.027 4.508 4.470 0.018 0.000 0.224 90 S C 2.343 177.089 174.600 0.244 0.000 1.029 90 S CA 1.045 59.357 58.200 0.186 0.000 0.988 90 S CB -0.462 62.647 63.200 -0.153 0.000 0.838 90 S HN 0.801 nan 8.310 nan 0.000 0.462 91 A N 1.913 124.834 122.820 0.168 0.000 1.883 91 A HA 0.024 4.355 4.320 0.018 0.000 0.217 91 A C 2.391 180.136 177.584 0.268 0.000 1.186 91 A CA 1.867 54.065 52.037 0.268 0.000 0.624 91 A CB -1.292 17.813 19.000 0.174 0.000 0.822 91 A HN 0.516 nan 8.150 nan 0.000 0.444 92 A N -0.630 122.293 122.820 0.173 0.000 1.892 92 A HA 0.028 4.359 4.320 0.018 0.000 0.218 92 A C 2.434 180.159 177.584 0.235 0.000 1.188 92 A CA 2.235 54.370 52.037 0.164 0.000 0.631 92 A CB -1.443 17.610 19.000 0.088 0.000 0.822 92 A HN 0.806 nan 8.150 nan 0.000 0.447 93 G N -0.897 108.046 108.800 0.239 0.000 2.403 93 G HA2 -0.123 3.848 3.960 0.018 0.000 0.216 93 G HA3 -0.123 3.848 3.960 0.018 0.000 0.216 93 G C 1.382 176.482 174.900 0.332 0.000 1.154 93 G CA 0.804 46.056 45.100 0.253 0.000 0.784 93 G HN 0.531 nan 8.290 nan 0.000 0.538 94 E N 0.296 120.742 120.200 0.410 0.000 2.110 94 E HA -0.167 4.194 4.350 0.018 0.000 0.193 94 E C 2.035 178.887 176.600 0.420 0.000 0.988 94 E CA 1.189 57.879 56.400 0.483 0.000 0.804 94 E CB -0.291 29.741 29.700 0.554 0.000 0.745 94 E HN 0.625 nan 8.360 nan 0.000 0.458 95 H N 0.515 119.723 119.070 0.231 0.000 2.293 95 H HA -0.137 4.429 4.556 0.018 0.000 0.300 95 H C 2.301 177.478 175.328 -0.252 0.000 1.082 95 H CA 2.148 58.142 56.048 -0.090 0.000 1.308 95 H CB -0.187 29.559 29.762 -0.026 0.000 1.375 95 H HN 0.225 nan 8.280 nan 0.000 0.495 96 H N 0.647 119.682 119.070 -0.059 0.000 2.352 96 H HA -0.137 4.430 4.556 0.018 0.000 0.299 96 H C 1.895 177.107 175.328 -0.192 0.000 1.097 96 H CA 1.979 57.951 56.048 -0.126 0.000 1.311 96 H CB 0.072 29.810 29.762 -0.040 0.000 1.377 96 H HN 0.578 nan 8.280 nan 0.000 0.504 97 E N -0.327 119.858 120.200 -0.025 0.000 2.058 97 E HA -0.224 4.137 4.350 0.018 0.000 0.194 97 E C 2.210 178.833 176.600 0.039 0.000 0.997 97 E CA 1.897 58.289 56.400 -0.014 0.000 0.801 97 E CB -0.273 29.611 29.700 0.307 0.000 0.746 97 E HN 0.729 nan 8.360 nan 0.000 0.450 98 Y N -0.631 119.678 120.300 0.014 0.000 2.448 98 Y HA 0.080 4.640 4.550 0.018 0.000 0.289 98 Y C 2.285 178.106 175.900 -0.132 0.000 1.114 98 Y CA 1.144 59.248 58.100 0.006 0.000 1.235 98 Y CB -0.799 37.661 38.460 -0.000 0.000 1.045 98 Y HN -0.050 nan 8.280 nan 0.000 0.554 99 T N -2.988 111.143 114.554 -0.705 0.000 3.035 99 T HA 0.099 4.460 4.350 0.018 0.000 0.259 99 T C 1.282 175.759 174.700 -0.371 0.000 1.078 99 T CA 0.978 62.749 62.100 -0.548 0.000 1.132 99 T CB 0.022 68.399 68.868 -0.819 0.000 0.900 99 T HN 0.468 nan 8.240 nan 0.000 0.480 100 E N 0.065 119.976 120.200 -0.482 0.000 2.357 100 E HA 0.276 4.637 4.350 0.018 0.000 0.190 100 E C 2.086 178.348 176.600 -0.563 0.000 1.022 100 E CA -0.113 55.974 56.400 -0.523 0.000 1.068 100 E CB -0.180 29.031 29.700 -0.815 0.000 1.465 100 E HN 0.215 nan 8.360 nan 0.000 0.503 101 M N 0.395 119.513 119.600 -0.803 0.000 2.073 101 M HA -0.221 4.270 4.480 0.018 0.000 0.258 101 M C 2.230 177.857 176.300 -1.122 0.000 1.070 101 M CA 1.829 56.498 55.300 -1.053 0.000 1.103 101 M CB -0.204 31.791 32.600 -1.008 0.000 1.321 101 M HN 0.149 nan 8.290 nan 0.000 0.405 102 Y N -0.864 119.132 120.300 -0.507 0.000 2.220 102 Y HA -0.046 4.514 4.550 0.018 0.000 0.291 102 Y C -0.638 175.142 175.900 -0.200 0.000 1.129 102 Y CA 0.928 58.850 58.100 -0.296 0.000 1.161 102 Y CB -2.159 36.282 38.460 -0.033 0.000 0.997 102 Y HN 0.262 nan 8.280 nan 0.000 0.522 103 P HA -0.190 nan 4.420 nan 0.000 0.215 103 P C 1.723 178.993 177.300 -0.049 0.000 1.157 103 P CA 2.794 65.882 63.100 -0.019 0.000 0.874 103 P CB -0.032 31.634 31.700 -0.057 0.000 0.790 104 S N -0.916 114.699 115.700 -0.142 0.000 2.354 104 S HA -0.199 4.282 4.470 0.018 0.000 0.219 104 S C 1.727 176.355 174.600 0.046 0.000 1.035 104 S CA 1.307 59.461 58.200 -0.078 0.000 1.037 104 S CB -1.679 61.434 63.200 -0.146 0.000 0.956 104 S HN -0.019 nan 8.310 nan 0.000 0.428 105 F N 2.423 122.195 119.950 -0.296 0.000 2.111 105 F HA -0.213 4.324 4.527 0.017 0.000 0.300 105 F C 2.778 178.389 175.800 -0.315 0.000 1.088 105 F CA 0.354 58.046 58.000 -0.513 0.000 1.243 105 F CB -1.588 36.691 39.000 -1.202 0.000 0.996 105 F HN 0.249 nan 8.300 nan 0.000 0.483 106 A N -0.378 122.484 122.820 0.071 0.000 1.877 106 A HA -0.214 4.117 4.320 0.018 0.000 0.216 106 A C 2.330 180.021 177.584 0.178 0.000 1.186 106 A CA 1.734 53.924 52.037 0.256 0.000 0.620 106 A CB -0.755 18.378 19.000 0.222 0.000 0.822 106 A HN 0.258 nan 8.150 nan 0.000 0.443 107 R N -0.087 120.477 120.500 0.107 0.000 2.115 107 R HA -0.156 4.195 4.340 0.018 0.000 0.239 107 R C 1.916 178.264 176.300 0.080 0.000 1.133 107 R CA 2.295 58.440 56.100 0.075 0.000 0.935 107 R CB -0.639 29.688 30.300 0.045 0.000 0.853 107 R HN 0.570 nan 8.270 nan 0.000 0.433 108 I N 0.134 120.757 120.570 0.089 0.000 2.179 108 I HA -0.273 3.908 4.170 0.018 0.000 0.242 108 I C 2.472 178.669 176.117 0.132 0.000 1.088 108 I CA 1.291 62.644 61.300 0.088 0.000 1.357 108 I CB -0.490 37.556 38.000 0.076 0.000 1.051 108 I HN 0.371 nan 8.210 nan 0.000 0.409 109 A N 0.833 123.769 122.820 0.194 0.000 1.859 109 A HA -0.283 4.048 4.320 0.018 0.000 0.217 109 A C 2.418 180.117 177.584 0.191 0.000 1.198 109 A CA 1.964 54.172 52.037 0.286 0.000 0.629 109 A CB -0.799 18.415 19.000 0.356 0.000 0.830 109 A HN 0.289 nan 8.150 nan 0.000 0.446 110 R N -0.742 119.839 120.500 0.135 0.000 2.136 110 R HA -0.203 4.147 4.340 0.018 0.000 0.242 110 R C 2.055 178.365 176.300 0.016 0.000 1.131 110 R CA 1.875 58.015 56.100 0.067 0.000 0.937 110 R CB -0.323 30.016 30.300 0.065 0.000 0.863 110 R HN 0.735 nan 8.270 nan 0.000 0.435 111 E N 0.151 120.367 120.200 0.027 0.000 2.438 111 E HA -0.118 4.243 4.350 0.018 0.000 0.192 111 E C 0.097 176.684 176.600 -0.021 0.000 1.110 111 E CA 0.500 56.902 56.400 0.003 0.000 0.893 111 E CB 0.276 29.988 29.700 0.021 0.000 0.990 111 E HN 0.382 nan 8.360 nan 0.000 0.490 112 E N -1.557 118.607 120.200 -0.060 0.000 2.676 112 E HA 0.151 4.512 4.350 0.018 0.000 0.225 112 E C 0.522 176.822 176.600 -0.500 0.000 0.944 112 E CA 0.308 56.601 56.400 -0.179 0.000 1.156 112 E CB 1.373 31.063 29.700 -0.017 0.000 1.117 112 E HN 0.308 nan 8.360 nan 0.000 0.523 113 G N 1.352 109.944 108.800 -0.345 0.000 2.131 113 G HA2 -0.262 3.709 3.960 0.018 0.000 0.223 113 G HA3 -0.262 3.709 3.960 0.018 0.000 0.223 113 G C -0.365 174.292 174.900 -0.406 0.000 0.990 113 G CA -0.200 44.679 45.100 -0.368 0.000 0.671 113 G HN 0.195 nan 8.290 nan 0.000 0.521 114 Y N 0.759 121.048 120.300 -0.018 0.000 2.850 114 Y HA 0.564 5.125 4.550 0.019 0.000 0.360 114 Y C 1.377 177.250 175.900 -0.046 0.000 1.174 114 Y CA -0.810 57.260 58.100 -0.049 0.000 1.373 114 Y CB 0.513 38.924 38.460 -0.082 0.000 1.487 114 Y HN 0.275 nan 8.280 nan 0.000 0.553 115 E N 0.631 120.875 120.200 0.073 0.000 2.216 115 E HA -0.170 4.191 4.350 0.018 0.000 0.192 115 E C 2.026 178.652 176.600 0.043 0.000 0.988 115 E CA 0.839 57.272 56.400 0.054 0.000 0.834 115 E CB 0.358 30.076 29.700 0.031 0.000 0.772 115 E HN 0.641 nan 8.360 nan 0.000 0.479 116 E N 0.778 121.001 120.200 0.038 0.000 2.047 116 E HA -0.169 4.192 4.350 0.018 0.000 0.191 116 E C 1.719 178.291 176.600 -0.047 0.000 0.987 116 E CA 1.326 57.748 56.400 0.035 0.000 0.799 116 E CB -0.302 29.455 29.700 0.096 0.000 0.752 116 E HN 0.296 nan 8.360 nan 0.000 0.449 117 I N 0.831 121.266 120.570 -0.225 0.000 2.226 117 I HA -0.264 3.917 4.170 0.018 0.000 0.245 117 I C 2.491 178.456 176.117 -0.253 0.000 1.100 117 I CA 0.985 61.952 61.300 -0.555 0.000 1.374 117 I CB -0.533 36.997 38.000 -0.783 0.000 1.057 117 I HN 0.290 nan 8.210 nan 0.000 0.413 118 A N 0.984 123.810 122.820 0.011 0.000 1.892 118 A HA -0.272 4.059 4.320 0.018 0.000 0.218 118 A C 2.368 180.031 177.584 0.132 0.000 1.188 118 A CA 1.933 54.075 52.037 0.176 0.000 0.631 118 A CB -0.651 18.434 19.000 0.141 0.000 0.822 118 A HN 0.291 nan 8.150 nan 0.000 0.447 119 R N -0.953 119.581 120.500 0.057 0.000 2.091 119 R HA -0.085 4.266 4.340 0.018 0.000 0.238 119 R C 2.021 178.338 176.300 0.028 0.000 1.136 119 R CA 1.516 57.643 56.100 0.045 0.000 0.959 119 R CB -0.525 29.796 30.300 0.035 0.000 0.856 119 R HN 0.387 nan 8.270 nan 0.000 0.437 120 V N 0.015 119.919 119.914 -0.017 0.000 2.358 120 V HA -0.208 3.923 4.120 0.018 0.000 0.246 120 V C 1.775 177.829 176.094 -0.066 0.000 1.047 120 V CA 1.558 63.828 62.300 -0.051 0.000 1.035 120 V CB -0.465 31.329 31.823 -0.048 0.000 0.658 120 V HN 0.169 nan 8.190 nan 0.000 0.452 121 F N 0.870 120.824 119.950 0.006 0.000 2.171 121 F HA -0.096 4.442 4.527 0.018 0.000 0.300 121 F C 2.393 178.148 175.800 -0.074 0.000 1.090 121 F CA 1.152 59.156 58.000 0.008 0.000 1.293 121 F CB -1.113 38.028 39.000 0.233 0.000 1.013 121 F HN 0.112 nan 8.300 nan 0.000 0.486 122 A N -1.033 121.890 122.820 0.171 0.000 1.929 122 A HA -0.103 4.228 4.320 0.018 0.000 0.216 122 A C 2.407 179.983 177.584 -0.014 0.000 1.176 122 A CA 1.739 53.823 52.037 0.079 0.000 0.628 122 A CB -0.946 18.100 19.000 0.077 0.000 0.816 122 A HN 0.289 nan 8.150 nan 0.000 0.444 123 S N 0.051 115.730 115.700 -0.036 0.000 2.355 123 S HA -0.105 4.376 4.470 0.018 0.000 0.222 123 S C 1.789 176.291 174.600 -0.163 0.000 1.031 123 S CA 1.432 59.587 58.200 -0.075 0.000 0.993 123 S CB -0.513 62.659 63.200 -0.048 0.000 0.859 123 S HN 0.541 nan 8.310 nan 0.000 0.453 124 I N 2.028 122.434 120.570 -0.274 0.000 2.248 124 I HA -0.286 3.895 4.170 0.018 0.000 0.248 124 I C 2.658 178.526 176.117 -0.414 0.000 1.107 124 I CA 1.086 62.075 61.300 -0.519 0.000 1.373 124 I CB -0.540 37.026 38.000 -0.723 0.000 1.055 124 I HN 0.261 nan 8.210 nan 0.000 0.418 125 A N 0.490 123.135 122.820 -0.292 0.000 1.917 125 A HA -0.191 4.140 4.320 0.018 0.000 0.219 125 A C 2.475 179.990 177.584 -0.114 0.000 1.182 125 A CA 2.051 54.036 52.037 -0.087 0.000 0.633 125 A CB -1.062 17.965 19.000 0.045 0.000 0.819 125 A HN 0.247 nan 8.150 nan 0.000 0.448 126 V N -0.214 119.620 119.914 -0.133 0.000 2.252 126 V HA -0.312 3.818 4.120 0.018 0.000 0.249 126 V C 3.082 179.073 176.094 -0.172 0.000 1.056 126 V CA 2.208 64.421 62.300 -0.146 0.000 1.022 126 V CB -1.250 30.509 31.823 -0.106 0.000 0.641 126 V HN 0.653 nan 8.190 nan 0.000 0.445 127 A N -0.368 122.342 122.820 -0.184 0.000 1.940 127 A HA -0.208 4.123 4.320 0.018 0.000 0.219 127 A C 2.125 179.450 177.584 -0.432 0.000 1.176 127 A CA 1.729 53.622 52.037 -0.239 0.000 0.631 127 A CB -0.397 18.512 19.000 -0.152 0.000 0.814 127 A HN 0.600 nan 8.150 nan 0.000 0.446 128 E N -0.291 119.770 120.200 -0.232 0.000 2.208 128 E HA -0.182 4.179 4.350 0.018 0.000 0.193 128 E C 1.814 178.359 176.600 -0.092 0.000 0.988 128 E CA 1.153 57.539 56.400 -0.023 0.000 0.828 128 E CB -0.324 29.526 29.700 0.249 0.000 0.763 128 E HN 0.885 nan 8.360 nan 0.000 0.478 129 E N 0.158 120.130 120.200 -0.381 0.000 2.072 129 E HA -0.162 4.199 4.350 0.018 0.000 0.191 129 E C 1.805 178.284 176.600 -0.201 0.000 0.985 129 E CA 0.512 56.511 56.400 -0.669 0.000 0.801 129 E CB -0.130 29.060 29.700 -0.850 0.000 0.750 129 E HN 0.139 nan 8.360 nan 0.000 0.452 130 F N 1.194 120.982 119.950 -0.269 0.000 2.186 130 F HA -0.130 4.407 4.527 0.016 0.000 0.299 130 F C 1.773 177.507 175.800 -0.110 0.000 1.090 130 F CA 1.936 59.829 58.000 -0.179 0.000 1.307 130 F CB -0.552 38.343 39.000 -0.174 0.000 1.019 130 F HN 0.133 nan 8.300 nan 0.000 0.489 131 H N -0.696 118.183 119.070 -0.317 0.000 2.352 131 H HA -0.185 4.383 4.556 0.020 0.000 0.299 131 H C 2.283 177.348 175.328 -0.437 0.000 1.097 131 H CA 1.286 57.022 56.048 -0.521 0.000 1.311 131 H CB -0.175 29.486 29.762 -0.168 0.000 1.377 131 H HN 0.396 nan 8.280 nan 0.000 0.504 132 E N 1.057 121.297 120.200 0.066 0.000 2.038 132 E HA -0.209 4.152 4.350 0.018 0.000 0.195 132 E C 2.068 178.694 176.600 0.045 0.000 1.000 132 E CA 0.853 57.369 56.400 0.194 0.000 0.803 132 E CB 0.197 30.107 29.700 0.351 0.000 0.750 132 E HN 0.177 nan 8.360 nan 0.000 0.448 133 K N 0.726 121.100 120.400 -0.043 0.000 2.034 133 K HA -0.217 4.114 4.320 0.018 0.000 0.214 133 K C 2.267 178.765 176.600 -0.170 0.000 1.051 133 K CA 1.487 57.740 56.287 -0.056 0.000 0.931 133 K CB -0.553 31.959 32.500 0.021 0.000 0.715 133 K HN 0.119 nan 8.250 nan 0.000 0.446 134 R N -0.565 119.684 120.500 -0.419 0.000 2.080 134 R HA -0.140 4.210 4.340 0.018 0.000 0.236 134 R C 2.400 178.564 176.300 -0.225 0.000 1.137 134 R CA 1.745 57.552 56.100 -0.489 0.000 0.943 134 R CB -0.306 29.469 30.300 -0.874 0.000 0.846 134 R HN 0.065 nan 8.270 nan 0.000 0.431 135 F N 0.661 120.531 119.950 -0.132 0.000 2.171 135 F HA -0.147 4.388 4.527 0.014 0.000 0.300 135 F C 2.058 177.817 175.800 -0.067 0.000 1.090 135 F CA 0.986 58.924 58.000 -0.103 0.000 1.293 135 F CB -0.473 38.452 39.000 -0.125 0.000 1.013 135 F HN 0.057 nan 8.300 nan 0.000 0.486 136 L N -0.680 120.605 121.223 0.104 0.000 2.072 136 L HA -0.178 4.173 4.340 0.018 0.000 0.205 136 L C 2.119 178.975 176.870 -0.022 0.000 1.079 136 L CA 1.173 56.034 54.840 0.035 0.000 0.752 136 L CB -0.695 41.387 42.059 0.037 0.000 0.906 136 L HN 0.008 nan 8.230 nan 0.000 0.436 137 D N 0.050 120.386 120.400 -0.107 0.000 2.123 137 D HA -0.190 4.461 4.640 0.018 0.000 0.196 137 D C 2.068 178.240 176.300 -0.214 0.000 0.992 137 D CA 1.415 55.295 54.000 -0.200 0.000 0.833 137 D CB -0.212 40.373 40.800 -0.358 0.000 0.954 137 D HN 0.166 nan 8.370 nan 0.000 0.455 138 F N 1.425 121.322 119.950 -0.087 0.000 2.146 138 F HA -0.038 4.503 4.527 0.022 0.000 0.298 138 F C 2.518 178.252 175.800 -0.110 0.000 1.096 138 F CA 0.768 58.698 58.000 -0.116 0.000 1.275 138 F CB -0.812 38.099 39.000 -0.147 0.000 1.008 138 F HN -0.089 nan 8.300 nan 0.000 0.480 139 A N 0.009 122.877 122.820 0.080 0.000 1.908 139 A HA -0.247 4.084 4.320 0.018 0.000 0.218 139 A C 2.337 180.004 177.584 0.139 0.000 1.181 139 A CA 1.972 54.017 52.037 0.013 0.000 0.627 139 A CB -0.849 18.032 19.000 -0.198 0.000 0.818 139 A HN 0.341 nan 8.150 nan 0.000 0.445 140 R N -0.178 120.364 120.500 0.070 0.000 2.070 140 R HA -0.174 4.177 4.340 0.018 0.000 0.233 140 R C 1.866 178.195 176.300 0.047 0.000 1.137 140 R CA 1.886 58.024 56.100 0.062 0.000 0.945 140 R CB -0.390 29.918 30.300 0.013 0.000 0.845 140 R HN 0.547 nan 8.270 nan 0.000 0.430 141 N N 0.688 119.397 118.700 0.016 0.000 2.137 141 N HA -0.192 4.559 4.740 0.018 0.000 0.190 141 N C 1.853 177.388 175.510 0.041 0.000 1.017 141 N CA 1.542 54.606 53.050 0.024 0.000 0.859 141 N CB -0.254 38.240 38.487 0.012 0.000 1.002 141 N HN 0.363 nan 8.380 nan 0.000 0.428 142 I N 1.063 121.654 120.570 0.035 0.000 2.202 142 I HA -0.209 3.971 4.170 0.018 0.000 0.242 142 I C 2.485 178.631 176.117 0.047 0.000 1.091 142 I CA 0.970 62.282 61.300 0.020 0.000 1.368 142 I CB -0.129 37.846 38.000 -0.042 0.000 1.058 142 I HN 0.069 nan 8.210 nan 0.000 0.410 143 K N 0.955 121.388 120.400 0.055 0.000 2.020 143 K HA -0.228 4.103 4.320 0.018 0.000 0.212 143 K C 1.659 178.263 176.600 0.006 0.000 1.050 143 K CA 1.777 58.049 56.287 -0.024 0.000 0.929 143 K CB -0.147 32.367 32.500 0.023 0.000 0.714 143 K HN 0.318 nan 8.250 nan 0.000 0.443 144 E N -0.691 119.527 120.200 0.031 0.000 2.494 144 E HA 0.028 4.389 4.350 0.018 0.000 0.193 144 E C 0.244 176.875 176.600 0.051 0.000 1.074 144 E CA 0.160 56.581 56.400 0.034 0.000 0.867 144 E CB 0.087 29.806 29.700 0.032 0.000 0.924 144 E HN 0.523 nan 8.360 nan 0.000 0.502 145 G N 2.131 110.970 108.800 0.066 0.000 2.366 145 G HA2 -0.341 3.630 3.960 0.018 0.000 0.299 145 G HA3 -0.341 3.630 3.960 0.018 0.000 0.299 145 G C 0.477 175.442 174.900 0.108 0.000 1.020 145 G CA 0.323 45.482 45.100 0.097 0.000 1.026 145 G HN 0.281 nan 8.290 nan 0.000 0.512 146 R N -0.833 119.726 120.500 0.099 0.000 2.596 146 R HA 0.281 4.632 4.340 0.018 0.000 0.369 146 R C 1.866 178.245 176.300 0.133 0.000 1.042 146 R CA 0.130 56.302 56.100 0.120 0.000 1.120 146 R CB 0.512 30.866 30.300 0.090 0.000 1.353 146 R HN 0.342 nan 8.270 nan 0.000 0.564 147 V N 0.049 120.003 119.914 0.067 0.000 2.270 147 V HA -0.151 3.980 4.120 0.018 0.000 0.245 147 V C 1.029 177.011 176.094 -0.186 0.000 1.043 147 V CA 1.824 64.048 62.300 -0.126 0.000 1.014 147 V CB -0.197 31.435 31.823 -0.319 0.000 0.645 147 V HN 0.188 nan 8.190 nan 0.000 0.447 148 F N -0.438 119.621 119.950 0.180 0.000 2.735 148 F HA 0.618 5.154 4.527 0.015 0.000 0.304 148 F C -0.183 175.423 175.800 -0.323 0.000 1.119 148 F CA -0.448 57.455 58.000 -0.162 0.000 1.280 148 F CB 0.798 39.725 39.000 -0.122 0.000 0.994 148 F HN 0.012 nan 8.300 nan 0.000 0.520 149 L N 1.236 122.553 121.223 0.156 0.000 2.641 149 L HA 0.553 4.904 4.340 0.018 0.000 0.261 149 L C -1.299 175.778 176.870 0.345 0.000 0.926 149 L CA -0.618 54.341 54.840 0.198 0.000 0.917 149 L CB 1.162 43.293 42.059 0.120 0.000 1.361 149 L HN -0.104 nan 8.230 nan 0.000 0.417 150 R N 2.894 123.645 120.500 0.417 0.000 2.912 150 R HA 0.532 4.883 4.340 0.018 0.000 0.262 150 R C 0.100 176.508 176.300 0.180 0.000 1.057 150 R CA -0.740 55.526 56.100 0.277 0.000 0.981 150 R CB 1.098 31.550 30.300 0.252 0.000 1.201 150 R HN 0.521 nan 8.270 nan 0.000 0.484 151 E N 0.811 121.077 120.200 0.110 0.000 2.299 151 E HA -0.026 4.335 4.350 0.018 0.000 0.193 151 E C -0.076 176.565 176.600 0.068 0.000 0.998 151 E CA 0.861 57.309 56.400 0.079 0.000 0.851 151 E CB 0.383 30.115 29.700 0.053 0.000 0.795 151 E HN 0.315 nan 8.360 nan 0.000 0.492 152 Q N -0.300 119.539 119.800 0.065 0.000 2.297 152 Q HA 0.641 4.992 4.340 0.018 0.000 0.269 152 Q C -0.379 175.668 176.000 0.078 0.000 1.051 152 Q CA -1.004 54.829 55.803 0.051 0.000 0.869 152 Q CB 1.050 29.800 28.738 0.020 0.000 1.346 152 Q HN 0.015 nan 8.270 nan 0.000 0.457 153 A N 0.906 123.765 122.820 0.064 0.000 2.520 153 A HA 0.419 4.750 4.320 0.018 0.000 0.245 153 A C 0.199 177.806 177.584 0.039 0.000 1.072 153 A CA 0.564 52.650 52.037 0.082 0.000 0.761 153 A CB 0.085 19.114 19.000 0.048 0.000 1.004 153 A HN 0.694 nan 8.150 nan 0.000 0.499 154 T N 1.295 115.878 114.554 0.048 0.000 2.696 154 T HA 0.559 4.920 4.350 0.018 0.000 0.291 154 T C -1.327 173.267 174.700 -0.176 0.000 1.095 154 T CA -0.831 61.201 62.100 -0.113 0.000 1.026 154 T CB 0.917 69.644 68.868 -0.235 0.000 1.390 154 T HN 0.658 nan 8.240 nan 0.000 0.513 155 K N 1.307 121.545 120.400 -0.270 0.000 2.206 155 K HA 0.439 4.770 4.320 0.018 0.000 0.264 155 K C -1.452 174.967 176.600 -0.303 0.000 0.967 155 K CA -0.607 55.584 56.287 -0.161 0.000 0.844 155 K CB 1.432 33.891 32.500 -0.069 0.000 1.099 155 K HN 0.514 nan 8.250 nan 0.000 0.441 156 W N 2.072 123.487 121.300 0.192 0.000 2.469 156 W HA 0.416 5.085 4.660 0.015 0.000 0.320 156 W C 0.422 177.200 176.519 0.432 0.000 1.086 156 W CA -0.739 56.805 57.345 0.332 0.000 1.211 156 W CB 1.257 30.942 29.460 0.375 0.000 1.298 156 W HN 0.354 nan 8.180 nan 0.000 0.525 157 R N 2.650 123.522 120.500 0.621 0.000 2.494 157 R HA 0.479 4.830 4.340 0.018 0.000 0.305 157 R C -0.672 175.756 176.300 0.213 0.000 0.959 157 R CA -0.758 55.590 56.100 0.413 0.000 0.864 157 R CB 1.357 31.789 30.300 0.221 0.000 1.159 157 R HN 0.740 nan 8.270 nan 0.000 0.446 158 C N 5.504 124.696 119.300 -0.180 0.000 2.657 158 C HA 0.167 4.638 4.460 0.018 0.000 0.404 158 C C 1.616 176.473 174.990 -0.221 0.000 1.369 158 C CA -0.221 58.354 59.018 -0.739 0.000 1.665 158 C CB -0.462 26.945 27.740 -0.554 0.000 2.453 158 C HN 0.926 nan 8.230 nan 0.000 0.599 159 R N 3.341 123.756 120.500 -0.141 0.000 2.189 159 R HA -0.080 4.271 4.340 0.018 0.000 0.218 159 R C 1.803 178.090 176.300 -0.022 0.000 1.074 159 R CA 1.378 57.477 56.100 -0.001 0.000 0.991 159 R CB -0.201 30.143 30.300 0.073 0.000 0.883 159 R HN 0.799 nan 8.270 nan 0.000 0.457 160 N N 0.597 119.240 118.700 -0.096 0.000 2.250 160 N HA -0.119 4.632 4.740 0.018 0.000 0.181 160 N C 1.487 176.886 175.510 -0.185 0.000 1.017 160 N CA 1.417 54.345 53.050 -0.203 0.000 0.866 160 N CB 0.180 38.331 38.487 -0.561 0.000 0.985 160 N HN 0.370 nan 8.380 nan 0.000 0.429 161 C N -3.766 115.451 119.300 -0.137 0.000 3.911 161 C HA 0.723 5.194 4.460 0.018 0.000 0.318 161 C C 1.370 176.372 174.990 0.019 0.000 1.643 161 C CA 0.162 59.143 59.018 -0.061 0.000 1.845 161 C CB 0.122 27.830 27.740 -0.053 0.000 2.981 161 C HN 0.411 nan 8.230 nan 0.000 0.656 162 G N 0.593 109.411 108.800 0.030 0.000 2.176 162 G HA2 -0.290 3.681 3.960 0.018 0.000 0.253 162 G HA3 -0.290 3.681 3.960 0.018 0.000 0.253 162 G C -0.156 174.822 174.900 0.129 0.000 0.979 162 G CA 0.353 45.495 45.100 0.070 0.000 0.641 162 G HN 1.186 nan 8.290 nan 0.000 0.530 163 Y N 1.345 121.685 120.300 0.066 0.000 2.620 163 Y HA 0.424 4.984 4.550 0.016 0.000 0.330 163 Y C 0.470 176.528 175.900 0.263 0.000 1.186 163 Y CA 0.149 58.341 58.100 0.153 0.000 1.467 163 Y CB 0.742 39.310 38.460 0.180 0.000 1.262 163 Y HN 0.190 nan 8.280 nan 0.000 0.550 164 V N 6.691 126.269 119.914 -0.560 0.000 2.667 164 V HA 0.306 4.437 4.120 0.018 0.000 0.308 164 V C -1.079 174.759 176.094 -0.426 0.000 1.048 164 V CA -0.789 61.354 62.300 -0.262 0.000 0.928 164 V CB 1.500 33.269 31.823 -0.091 0.000 1.004 164 V HN 0.841 nan 8.190 nan 0.000 0.444 165 H N 1.829 120.867 119.070 -0.053 0.000 2.782 165 H HA 0.517 5.084 4.556 0.018 0.000 0.347 165 H C -0.801 174.642 175.328 0.193 0.000 1.038 165 H CA -0.459 55.636 56.048 0.079 0.000 1.255 165 H CB 1.586 31.487 29.762 0.232 0.000 1.623 165 H HN 0.675 nan 8.280 nan 0.000 0.525 166 E N 3.401 123.358 120.200 -0.405 0.000 2.130 166 E HA 0.561 4.922 4.350 0.018 0.000 0.284 166 E C -0.281 176.131 176.600 -0.313 0.000 1.018 166 E CA 0.126 56.381 56.400 -0.241 0.000 0.817 166 E CB 1.432 31.047 29.700 -0.141 0.000 1.078 166 E HN 0.839 nan 8.360 nan 0.000 0.396 167 G N 0.650 109.457 108.800 0.012 0.000 2.328 167 G HA2 0.076 4.047 3.960 0.018 0.000 0.295 167 G HA3 0.076 4.047 3.960 0.018 0.000 0.295 167 G C 0.505 175.625 174.900 0.367 0.000 1.413 167 G CA -0.204 44.971 45.100 0.125 0.000 0.817 167 G HN 0.371 nan 8.290 nan 0.000 0.546 168 T N -2.019 112.704 114.554 0.281 0.000 2.942 168 T HA 0.390 4.751 4.350 0.018 0.000 0.265 168 T C 1.224 176.191 174.700 0.446 0.000 1.062 168 T CA 1.428 63.724 62.100 0.326 0.000 1.139 168 T CB 0.098 69.073 68.868 0.177 0.000 0.883 168 T HN 1.423 nan 8.240 nan 0.000 0.468 169 G N 0.259 109.155 108.800 0.160 0.000 2.498 169 G HA2 0.670 4.641 3.960 0.018 0.000 0.312 169 G HA3 0.670 4.641 3.960 0.018 0.000 0.312 169 G C -0.547 173.809 174.900 -0.907 0.000 1.230 169 G CA -0.655 44.260 45.100 -0.309 0.000 0.968 169 G HN 0.509 nan 8.290 nan 0.000 0.481 170 A N 1.396 123.373 122.820 -1.404 0.000 2.346 170 A HA 0.738 5.069 4.320 0.018 0.000 0.252 170 A C -1.836 175.213 177.584 -0.890 0.000 1.089 170 A CA -0.929 50.375 52.037 -1.223 0.000 0.797 170 A CB 0.168 18.674 19.000 -0.823 0.000 1.047 170 A HN 0.532 nan 8.150 nan 0.000 0.494 171 P HA 0.228 nan 4.420 nan 0.000 0.276 171 P C -0.432 176.579 177.300 -0.481 0.000 1.244 171 P CA -0.201 62.442 63.100 -0.761 0.000 0.801 171 P CB 0.664 31.863 31.700 -0.835 0.000 1.006 172 E N 0.397 120.421 120.200 -0.293 0.000 2.418 172 E HA 0.156 4.517 4.350 0.018 0.000 0.197 172 E C 0.276 176.802 176.600 -0.124 0.000 1.026 172 E CA 0.567 56.846 56.400 -0.200 0.000 0.862 172 E CB -0.271 29.340 29.700 -0.148 0.000 0.799 172 E HN 0.184 nan 8.360 nan 0.000 0.518 173 L N -0.316 120.846 121.223 -0.102 0.000 2.592 173 L HA 0.259 4.610 4.340 0.018 0.000 0.258 173 L C -1.488 175.401 176.870 0.032 0.000 0.926 173 L CA -0.814 54.017 54.840 -0.014 0.000 0.885 173 L CB 1.965 43.994 42.059 -0.050 0.000 1.380 173 L HN 0.137 nan 8.230 nan 0.000 0.415 174 C N 6.587 125.987 119.300 0.167 0.000 2.627 174 C HA 0.331 4.802 4.460 0.018 0.000 0.404 174 C C -1.003 173.931 174.990 -0.094 0.000 1.340 174 C CA -1.055 58.065 59.018 0.170 0.000 1.758 174 C CB 0.252 28.102 27.740 0.184 0.000 2.501 174 C HN 0.751 nan 8.230 nan 0.000 0.588 175 P HA -0.089 nan 4.420 nan 0.000 0.219 175 P C 1.162 178.273 177.300 -0.316 0.000 1.146 175 P CA 2.193 65.087 63.100 -0.343 0.000 0.808 175 P CB 0.108 31.498 31.700 -0.517 0.000 0.779 176 A N -0.508 122.081 122.820 -0.386 0.000 1.859 176 A HA -0.089 4.242 4.320 0.018 0.000 0.212 176 A C 2.265 179.811 177.584 -0.063 0.000 1.238 176 A CA 1.473 53.409 52.037 -0.168 0.000 0.613 176 A CB -1.275 17.691 19.000 -0.057 0.000 0.904 176 A HN 0.391 nan 8.150 nan 0.000 0.457 177 C N -2.939 116.340 119.300 -0.035 0.000 2.791 177 C HA 0.650 5.121 4.460 0.018 0.000 0.270 177 C C 1.666 176.721 174.990 0.109 0.000 1.257 177 C CA 0.076 59.105 59.018 0.018 0.000 1.699 177 C CB -0.544 27.155 27.740 -0.068 0.000 1.904 177 C HN 1.978 nan 8.230 nan 0.000 0.603 178 A N -0.166 122.677 122.820 0.039 0.000 2.979 178 A HA -0.236 4.095 4.320 0.018 0.000 0.260 178 A C 0.010 177.585 177.584 -0.015 0.000 1.282 178 A CA 1.551 53.591 52.037 0.005 0.000 0.971 178 A CB -3.064 15.920 19.000 -0.027 0.000 1.124 178 A HN 0.899 nan 8.150 nan 0.000 0.826 179 H N 0.345 119.329 119.070 -0.145 0.000 2.547 179 H HA 0.501 5.068 4.556 0.018 0.000 0.362 179 H C -1.874 173.413 175.328 -0.068 0.000 1.181 179 H CA -0.558 55.354 56.048 -0.227 0.000 1.376 179 H CB 0.323 29.718 29.762 -0.612 0.000 1.488 179 H HN 0.379 nan 8.280 nan 0.000 0.583 180 P HA 0.053 nan 4.420 nan 0.000 0.276 180 P C 0.450 177.880 177.300 0.215 0.000 1.261 180 P CA -0.557 62.609 63.100 0.111 0.000 0.800 180 P CB 1.067 32.797 31.700 0.049 0.000 1.066 181 K N 1.075 121.492 120.400 0.028 0.000 2.228 181 K HA -0.227 4.104 4.320 0.018 0.000 0.205 181 K C 1.788 178.251 176.600 -0.228 0.000 1.045 181 K CA 1.879 58.113 56.287 -0.088 0.000 0.931 181 K CB -0.895 31.327 32.500 -0.462 0.000 0.727 181 K HN 0.403 nan 8.250 nan 0.000 0.458 182 A N 0.729 123.405 122.820 -0.240 0.000 2.032 182 A HA -0.194 4.137 4.320 0.018 0.000 0.221 182 A C 1.486 179.122 177.584 0.086 0.000 1.165 182 A CA 1.594 53.530 52.037 -0.168 0.000 0.645 182 A CB -0.787 18.112 19.000 -0.170 0.000 0.807 182 A HN 0.524 nan 8.150 nan 0.000 0.453 183 H N -2.755 116.387 119.070 0.119 0.000 2.547 183 H HA 0.141 4.705 4.556 0.014 0.000 0.266 183 H C -0.419 174.930 175.328 0.034 0.000 0.988 183 H CA 0.034 56.119 56.048 0.062 0.000 1.147 183 H CB -0.022 29.700 29.762 -0.067 0.000 1.365 183 H HN 0.486 nan 8.280 nan 0.000 0.589 184 F N 2.188 122.375 119.950 0.395 0.000 2.384 184 F HA 0.150 4.691 4.527 0.024 0.000 0.338 184 F C 0.831 176.991 175.800 0.600 0.000 1.103 184 F CA -0.437 57.842 58.000 0.465 0.000 1.157 184 F CB 1.045 40.272 39.000 0.379 0.000 1.167 184 F HN 0.157 nan 8.300 nan 0.000 0.529 185 E N 2.327 122.958 120.200 0.718 0.000 2.416 185 E HA 0.481 4.842 4.350 0.018 0.000 0.273 185 E C -1.526 175.388 176.600 0.524 0.000 0.935 185 E CA -1.033 55.714 56.400 0.578 0.000 0.784 185 E CB 1.727 31.626 29.700 0.332 0.000 1.301 185 E HN 0.463 nan 8.360 nan 0.000 0.454 186 L N 1.955 123.292 121.223 0.190 0.000 2.499 186 L HA 0.098 4.449 4.340 0.018 0.000 0.273 186 L C 0.374 177.199 176.870 -0.075 0.000 1.195 186 L CA -0.327 54.366 54.840 -0.244 0.000 0.882 186 L CB 0.271 42.129 42.059 -0.335 0.000 1.133 186 L HN 0.548 nan 8.230 nan 0.000 0.483 187 L N 3.480 124.635 121.223 -0.113 0.000 2.453 187 L HA 0.422 4.773 4.340 0.018 0.000 0.272 187 L C 0.409 177.235 176.870 -0.074 0.000 1.182 187 L CA 0.273 55.102 54.840 -0.019 0.000 0.858 187 L CB 0.641 42.699 42.059 -0.003 0.000 1.120 187 L HN 0.610 nan 8.230 nan 0.000 0.474 188 G N 5.573 114.346 108.800 -0.045 0.000 2.519 188 G HA2 0.686 4.657 3.960 0.018 0.000 0.307 188 G HA3 0.686 4.657 3.960 0.018 0.000 0.307 188 G C -1.482 173.264 174.900 -0.256 0.000 1.266 188 G CA -0.556 44.468 45.100 -0.128 0.000 0.970 188 G HN 0.397 nan 8.290 nan 0.000 0.481 189 I N 1.853 122.137 120.570 -0.477 0.000 2.478 189 I HA 0.348 4.529 4.170 0.018 0.000 0.287 189 I C -0.940 174.614 176.117 -0.939 0.000 1.042 189 I CA -1.372 59.268 61.300 -1.100 0.000 1.067 189 I CB 1.810 39.272 38.000 -0.898 0.000 1.233 189 I HN 0.649 nan 8.210 nan 0.000 0.431 190 N N 5.845 123.923 118.700 -1.037 0.000 2.672 190 N HA 0.218 4.969 4.740 0.018 0.000 0.295 190 N C -1.251 174.223 175.510 -0.060 0.000 1.924 190 N CA -0.433 52.397 53.050 -0.368 0.000 0.851 190 N CB 0.490 38.903 38.487 -0.125 0.000 1.281 190 N HN 0.654 nan 8.380 nan 0.000 0.494 191 W N 0.000 121.289 121.300 -0.018 0.000 2.388 191 W HA 0.000 4.670 4.660 0.017 0.000 0.303 191 W CA 0.000 57.335 57.345 -0.016 0.000 1.226 191 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 191 W HN 0.000 nan 8.180 nan 0.000 0.535