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 261l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGRNTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYK 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 0.000 175.738 176.300 -0.937 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.747 32.600 -1.421 0.000 1.302 2 N N 1.896 120.122 118.700 -0.790 0.000 3.277 2 N HA 0.460 5.200 4.740 0.000 0.000 0.278 2 N C -0.129 175.195 175.510 -0.309 0.000 1.544 2 N CA -0.775 52.029 53.050 -0.410 0.000 0.869 2 N CB 0.269 38.697 38.487 -0.097 0.000 1.584 2 N HN 0.558 nan 8.380 nan 0.000 0.564 3 I N -0.286 120.203 120.570 -0.134 0.000 2.194 3 I HA -0.081 4.089 4.170 0.000 0.000 0.246 3 I C 1.208 177.154 176.117 -0.285 0.000 1.093 3 I CA 1.513 62.676 61.300 -0.228 0.000 1.355 3 I CB -0.582 37.234 38.000 -0.307 0.000 1.046 3 I HN 0.590 nan 8.210 nan 0.000 0.413 4 F N 1.058 120.951 119.950 -0.096 0.000 2.051 4 F HA -0.195 4.332 4.527 0.000 0.000 0.296 4 F C 2.544 178.393 175.800 0.083 0.000 1.122 4 F CA 2.056 60.062 58.000 0.009 0.000 1.201 4 F CB -1.052 37.918 39.000 -0.051 0.000 0.978 4 F HN 0.116 nan 8.300 nan 0.000 0.472 5 E N -0.062 120.210 120.200 0.119 0.000 2.085 5 E HA -0.281 4.069 4.350 0.000 0.000 0.194 5 E C 2.186 178.724 176.600 -0.103 0.000 0.994 5 E CA 1.511 57.901 56.400 -0.018 0.000 0.801 5 E CB -0.354 29.264 29.700 -0.137 0.000 0.743 5 E HN 0.426 nan 8.360 nan 0.000 0.453 6 M N 0.802 120.256 119.600 -0.244 0.000 2.115 6 M HA -0.246 4.234 4.480 0.000 0.000 0.258 6 M C 2.140 178.359 176.300 -0.135 0.000 1.071 6 M CA 1.752 56.840 55.300 -0.352 0.000 1.100 6 M CB -0.131 32.231 32.600 -0.397 0.000 1.292 6 M HN 0.134 nan 8.290 nan 0.000 0.415 7 L N -0.226 120.939 121.223 -0.097 0.000 2.201 7 L HA -0.187 4.153 4.340 0.000 0.000 0.212 7 L C 2.623 179.418 176.870 -0.124 0.000 1.105 7 L CA 0.868 55.636 54.840 -0.121 0.000 0.775 7 L CB -0.630 41.278 42.059 -0.252 0.000 0.913 7 L HN 0.390 nan 8.230 nan 0.000 0.440 8 R N 1.057 121.519 120.500 -0.063 0.000 2.091 8 R HA -0.169 4.171 4.340 0.000 0.000 0.238 8 R C 1.972 178.224 176.300 -0.080 0.000 1.136 8 R CA 1.805 57.817 56.100 -0.147 0.000 0.959 8 R CB -0.605 29.678 30.300 -0.028 0.000 0.856 8 R HN 0.261 nan 8.270 nan 0.000 0.437 9 I N 0.500 121.068 120.570 -0.003 0.000 2.202 9 I HA -0.235 3.935 4.170 0.000 0.000 0.242 9 I C 1.534 177.689 176.117 0.063 0.000 1.091 9 I CA 1.657 62.989 61.300 0.053 0.000 1.368 9 I CB -0.296 37.795 38.000 0.152 0.000 1.058 9 I HN 0.198 nan 8.210 nan 0.000 0.410 10 D N 0.408 120.869 120.400 0.102 0.000 2.178 10 D HA -0.140 4.501 4.640 0.000 0.000 0.202 10 D C 2.001 178.340 176.300 0.065 0.000 0.974 10 D CA 1.080 55.144 54.000 0.105 0.000 0.841 10 D CB -0.100 40.798 40.800 0.163 0.000 0.953 10 D HN 0.377 nan 8.370 nan 0.000 0.478 11 E N 0.108 120.319 120.200 0.019 0.000 2.415 11 E HA 0.211 4.561 4.350 0.000 0.000 0.197 11 E C 1.296 177.904 176.600 0.014 0.000 1.007 11 E CA 0.358 56.785 56.400 0.045 0.000 0.890 11 E CB 0.855 30.582 29.700 0.046 0.000 0.891 11 E HN 0.190 nan 8.360 nan 0.000 0.496 12 G N 1.616 110.389 108.800 -0.044 0.000 2.796 12 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 12 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 12 G C -0.943 173.903 174.900 -0.090 0.000 1.381 12 G CA -0.128 44.931 45.100 -0.070 0.000 0.867 12 G HN 0.169 nan 8.290 nan 0.000 0.552 13 L N 0.059 121.224 121.223 -0.097 0.000 2.436 13 L HA 0.925 5.265 4.340 0.000 0.000 0.268 13 L C -0.167 176.653 176.870 -0.083 0.000 0.974 13 L CA -0.705 54.090 54.840 -0.075 0.000 0.826 13 L CB 1.843 43.862 42.059 -0.066 0.000 1.291 13 L HN 0.894 nan 8.230 nan 0.000 0.406 14 R N 5.739 126.223 120.500 -0.026 0.000 2.515 14 R HA 0.426 4.766 4.340 0.000 0.000 0.278 14 R C -0.350 175.996 176.300 0.077 0.000 1.107 14 R CA -0.701 55.384 56.100 -0.024 0.000 0.945 14 R CB 1.477 31.671 30.300 -0.178 0.000 1.219 14 R HN 0.673 nan 8.270 nan 0.000 0.434 15 L N 0.846 122.099 121.223 0.050 0.000 2.592 15 L HA 0.187 4.528 4.340 0.000 0.000 0.227 15 L C 0.451 177.367 176.870 0.076 0.000 1.127 15 L CA 0.372 55.248 54.840 0.059 0.000 0.884 15 L CB -0.256 41.822 42.059 0.031 0.000 1.065 15 L HN 0.369 nan 8.230 nan 0.000 0.457 16 K N 0.983 121.446 120.400 0.105 0.000 2.324 16 K HA 0.389 4.709 4.320 0.000 0.000 0.253 16 K C -0.354 176.364 176.600 0.198 0.000 0.932 16 K CA -0.529 55.825 56.287 0.111 0.000 0.799 16 K CB 1.338 33.884 32.500 0.077 0.000 1.154 16 K HN -0.101 nan 8.250 nan 0.000 0.425 17 I N 6.400 127.055 120.570 0.142 0.000 2.845 17 I HA -0.080 4.091 4.170 0.000 0.000 0.290 17 I C -0.162 176.095 176.117 0.233 0.000 1.202 17 I CA 0.685 62.069 61.300 0.140 0.000 1.406 17 I CB -0.546 37.467 38.000 0.021 0.000 1.383 17 I HN 0.681 nan 8.210 nan 0.000 0.549 18 Y N 6.149 126.534 120.300 0.142 0.000 2.773 18 Y HA 0.759 5.309 4.550 0.000 0.000 0.323 18 Y C -0.873 175.164 175.900 0.229 0.000 1.183 18 Y CA -1.815 56.381 58.100 0.161 0.000 1.144 18 Y CB 0.866 39.389 38.460 0.104 0.000 1.340 18 Y HN 0.434 nan 8.280 nan 0.000 0.531 19 K N 0.239 120.780 120.400 0.236 0.000 2.427 19 K HA 0.416 4.736 4.320 0.000 0.000 0.252 19 K C -1.531 175.126 176.600 0.095 0.000 0.931 19 K CA -0.842 55.459 56.287 0.023 0.000 0.793 19 K CB 2.184 34.658 32.500 -0.043 0.000 1.211 19 K HN 0.701 nan 8.250 nan 0.000 0.426 20 D N 1.385 121.788 120.400 0.006 0.000 2.371 20 D HA -0.096 4.544 4.640 0.000 0.000 0.242 20 D C 1.149 177.514 176.300 0.108 0.000 1.218 20 D CA 0.029 54.103 54.000 0.123 0.000 0.945 20 D CB 0.852 41.708 40.800 0.095 0.000 1.137 20 D HN 0.730 nan 8.370 nan 0.000 0.464 21 T N -1.991 112.636 114.554 0.123 0.000 2.822 21 T HA -0.208 4.142 4.350 0.000 0.000 0.270 21 T C 0.855 175.605 174.700 0.083 0.000 1.064 21 T CA 1.061 63.215 62.100 0.091 0.000 1.131 21 T CB -0.319 68.602 68.868 0.088 0.000 0.858 21 T HN 0.504 nan 8.240 nan 0.000 0.483 22 E N 1.141 121.411 120.200 0.117 0.000 2.394 22 E HA 0.293 4.644 4.350 0.000 0.000 0.191 22 E C 1.177 177.850 176.600 0.121 0.000 1.044 22 E CA 0.215 56.703 56.400 0.145 0.000 0.939 22 E CB -0.151 29.676 29.700 0.212 0.000 1.089 22 E HN 0.721 nan 8.360 nan 0.000 0.456 23 G N 1.659 110.471 108.800 0.020 0.000 2.314 23 G HA2 -0.306 3.654 3.960 0.000 0.000 0.292 23 G HA3 -0.306 3.654 3.960 0.000 0.000 0.292 23 G C -0.544 174.187 174.900 -0.282 0.000 1.059 23 G CA 0.317 45.336 45.100 -0.135 0.000 0.982 23 G HN 0.278 nan 8.290 nan 0.000 0.505 24 Y N -1.406 118.765 120.300 -0.214 0.000 2.446 24 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 24 Y C 0.200 175.943 175.900 -0.262 0.000 0.984 24 Y CA -1.260 56.708 58.100 -0.220 0.000 1.058 24 Y CB 1.327 39.713 38.460 -0.124 0.000 1.220 24 Y HN 0.196 nan 8.280 nan 0.000 0.455 25 Y N 1.894 122.223 120.300 0.048 0.000 2.393 25 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 25 Y C 0.735 176.574 175.900 -0.100 0.000 1.029 25 Y CA -0.418 57.657 58.100 -0.042 0.000 1.239 25 Y CB 0.762 39.211 38.460 -0.019 0.000 1.170 25 Y HN 0.588 nan 8.280 nan 0.000 0.515 26 T N 2.765 117.234 114.554 -0.141 0.000 2.778 26 T HA 0.818 5.168 4.350 0.000 0.000 0.293 26 T C -1.202 173.309 174.700 -0.315 0.000 1.144 26 T CA -0.681 61.262 62.100 -0.263 0.000 1.010 26 T CB 1.678 70.341 68.868 -0.341 0.000 1.325 26 T HN 0.527 nan 8.240 nan 0.000 0.515 27 I N -0.721 119.834 120.570 -0.025 0.000 3.149 27 I HA 0.530 4.700 4.170 0.000 0.000 0.310 27 I C 1.063 177.363 176.117 0.305 0.000 1.343 27 I CA 0.425 61.859 61.300 0.223 0.000 0.955 27 I CB 1.403 39.498 38.000 0.159 0.000 1.309 27 I HN 1.266 nan 8.210 nan 0.000 0.478 28 G N 3.866 112.827 108.800 0.267 0.000 2.622 28 G HA2 -0.304 3.656 3.960 0.000 0.000 0.307 28 G HA3 -0.304 3.656 3.960 0.000 0.000 0.307 28 G C -0.105 174.895 174.900 0.166 0.000 1.226 28 G CA 0.463 45.668 45.100 0.176 0.000 0.997 28 G HN 0.581 nan 8.290 nan 0.000 0.551 29 I N 2.784 123.413 120.570 0.098 0.000 2.325 29 I HA 0.479 4.649 4.170 0.000 0.000 0.285 29 I C 1.367 177.606 176.117 0.203 0.000 1.128 29 I CA 1.076 62.356 61.300 -0.033 0.000 1.261 29 I CB 0.291 37.950 38.000 -0.567 0.000 1.529 29 I HN 1.712 nan 8.210 nan 0.000 0.557 30 G N 2.797 111.771 108.800 0.291 0.000 2.221 30 G HA2 -0.349 3.611 3.960 0.000 0.000 0.265 30 G HA3 -0.349 3.611 3.960 0.000 0.000 0.265 30 G C 0.176 175.197 174.900 0.202 0.000 1.041 30 G CA -0.071 45.217 45.100 0.313 0.000 0.807 30 G HN 0.713 nan 8.290 nan 0.000 0.502 31 H N 0.406 119.552 119.070 0.128 0.000 2.934 31 H HA 0.511 5.067 4.556 0.000 0.000 0.273 31 H C 1.204 176.523 175.328 -0.015 0.000 1.121 31 H CA -0.811 55.270 56.048 0.055 0.000 1.451 31 H CB 0.130 29.949 29.762 0.095 0.000 1.469 31 H HN 0.253 nan 8.280 nan 0.000 0.476 32 L N 6.718 127.653 121.223 -0.480 0.000 2.453 32 L HA -0.039 4.302 4.340 0.000 0.000 0.272 32 L C 0.729 177.504 176.870 -0.158 0.000 1.182 32 L CA 0.240 54.906 54.840 -0.290 0.000 0.858 32 L CB 0.715 42.568 42.059 -0.344 0.000 1.120 32 L HN 0.798 nan 8.230 nan 0.000 0.474 33 L N 1.519 122.766 121.223 0.041 0.000 2.777 33 L HA 0.254 4.594 4.340 0.000 0.000 0.172 33 L C 0.217 177.177 176.870 0.149 0.000 1.179 33 L CA 0.490 55.403 54.840 0.121 0.000 0.859 33 L CB 0.712 42.861 42.059 0.150 0.000 1.269 33 L HN 0.695 nan 8.230 nan 0.000 0.511 34 T N -1.276 113.413 114.554 0.225 0.000 2.894 34 T HA 0.272 4.622 4.350 0.000 0.000 0.309 34 T C -0.753 174.019 174.700 0.119 0.000 1.208 34 T CA -0.807 61.414 62.100 0.201 0.000 1.016 34 T CB 2.551 71.519 68.868 0.166 0.000 1.192 34 T HN -0.086 nan 8.240 nan 0.000 0.491 35 K N 1.558 121.910 120.400 -0.080 0.000 2.416 35 K HA 0.303 4.623 4.320 0.000 0.000 0.283 35 K C 0.474 176.850 176.600 -0.374 0.000 1.037 35 K CA -0.067 55.876 56.287 -0.574 0.000 0.995 35 K CB 0.746 32.963 32.500 -0.470 0.000 0.938 35 K HN 0.609 nan 8.250 nan 0.000 0.475 36 S N 3.495 118.866 115.700 -0.548 0.000 2.614 36 S HA 0.400 4.870 4.470 0.000 0.000 0.265 36 S C -2.149 172.285 174.600 -0.276 0.000 1.303 36 S CA -1.302 56.598 58.200 -0.499 0.000 1.000 36 S CB 0.567 63.302 63.200 -0.775 0.000 0.935 36 S HN 0.434 nan 8.310 nan 0.000 0.551 37 P HA 0.395 nan 4.420 nan 0.000 0.288 37 P C -1.377 175.874 177.300 -0.082 0.000 1.297 37 P CA -0.748 62.300 63.100 -0.087 0.000 0.864 37 P CB 0.978 32.667 31.700 -0.019 0.000 1.237 38 S N -0.387 115.280 115.700 -0.055 0.000 2.586 38 S HA 0.186 4.656 4.470 0.000 0.000 0.274 38 S C 1.262 175.850 174.600 -0.021 0.000 1.281 38 S CA -0.526 57.649 58.200 -0.042 0.000 1.035 38 S CB -0.291 62.889 63.200 -0.033 0.000 0.962 38 S HN 0.246 nan 8.310 nan 0.000 0.512 39 I N 1.984 122.545 120.570 -0.016 0.000 2.657 39 I HA -0.176 3.994 4.170 0.000 0.000 0.261 39 I C 1.837 177.955 176.117 0.001 0.000 1.212 39 I CA 0.893 62.192 61.300 -0.002 0.000 1.453 39 I CB -1.178 36.823 38.000 0.001 0.000 1.092 39 I HN 0.654 nan 8.210 nan 0.000 0.452 40 N N 1.891 120.588 118.700 -0.004 0.000 2.573 40 N HA 0.027 4.767 4.740 0.000 0.000 0.187 40 N C 0.905 176.415 175.510 0.000 0.000 1.107 40 N CA 0.813 53.861 53.050 -0.002 0.000 0.918 40 N CB -0.140 38.344 38.487 -0.004 0.000 0.966 40 N HN 0.501 nan 8.380 nan 0.000 0.448 41 A N 0.603 123.424 122.820 0.001 0.000 2.304 41 A HA 0.682 5.002 4.320 0.000 0.000 0.271 41 A C 0.235 177.825 177.584 0.010 0.000 1.091 41 A CA -0.327 51.713 52.037 0.005 0.000 0.812 41 A CB 0.752 19.756 19.000 0.006 0.000 1.056 41 A HN 0.256 nan 8.150 nan 0.000 0.489 42 A N 0.422 123.249 122.820 0.011 0.000 2.387 42 A HA 0.662 4.982 4.320 0.000 0.000 0.298 42 A C 0.941 178.533 177.584 0.014 0.000 1.165 42 A CA -0.175 51.869 52.037 0.012 0.000 0.814 42 A CB 0.507 19.512 19.000 0.009 0.000 1.357 42 A HN 0.957 nan 8.150 nan 0.000 0.443 43 K N 0.262 120.670 120.400 0.013 0.000 1.989 43 K HA -0.320 4.000 4.320 0.000 0.000 0.230 43 K C 1.940 178.547 176.600 0.011 0.000 0.983 43 K CA 2.486 58.780 56.287 0.012 0.000 1.003 43 K CB -1.297 31.208 32.500 0.008 0.000 0.756 43 K HN 0.540 nan 8.250 nan 0.000 0.465 44 S N 0.723 116.428 115.700 0.008 0.000 2.445 44 S HA -0.339 4.131 4.470 0.000 0.000 0.293 44 S C 1.858 176.465 174.600 0.011 0.000 1.163 44 S CA 2.188 60.393 58.200 0.008 0.000 1.287 44 S CB -0.452 62.752 63.200 0.006 0.000 1.234 44 S HN 0.464 nan 8.310 nan 0.000 0.446 45 E N 1.298 121.506 120.200 0.014 0.000 1.983 45 E HA -0.138 4.213 4.350 0.000 0.000 0.208 45 E C 2.227 178.845 176.600 0.031 0.000 1.006 45 E CA 1.445 57.857 56.400 0.019 0.000 0.872 45 E CB -1.253 28.456 29.700 0.016 0.000 0.806 45 E HN 0.607 nan 8.360 nan 0.000 0.510 46 L N 1.563 122.809 121.223 0.039 0.000 2.012 46 L HA -0.328 4.012 4.340 0.000 0.000 0.236 46 L C 2.234 179.129 176.870 0.041 0.000 1.099 46 L CA 2.144 57.019 54.840 0.060 0.000 0.821 46 L CB -1.110 40.983 42.059 0.056 0.000 0.918 46 L HN 0.187 nan 8.230 nan 0.000 0.445 47 D N -0.110 120.301 120.400 0.018 0.000 2.133 47 D HA -0.256 4.385 4.640 0.000 0.000 0.192 47 D C 2.076 178.373 176.300 -0.005 0.000 1.001 47 D CA 1.733 55.732 54.000 -0.002 0.000 0.844 47 D CB -0.313 40.485 40.800 -0.002 0.000 0.944 47 D HN 0.403 nan 8.370 nan 0.000 0.447 48 K N 1.441 121.845 120.400 0.007 0.000 2.034 48 K HA -0.230 4.090 4.320 0.000 0.000 0.214 48 K C 2.165 178.771 176.600 0.009 0.000 1.051 48 K CA 1.690 57.981 56.287 0.007 0.000 0.931 48 K CB -0.179 32.329 32.500 0.012 0.000 0.715 48 K HN 0.049 nan 8.250 nan 0.000 0.446 49 A N 2.063 124.903 122.820 0.033 0.000 1.851 49 A HA -0.165 4.155 4.320 0.000 0.000 0.216 49 A C 2.166 179.723 177.584 -0.045 0.000 1.195 49 A CA 1.775 53.851 52.037 0.066 0.000 0.622 49 A CB -0.617 18.504 19.000 0.203 0.000 0.831 49 A HN 0.379 nan 8.150 nan 0.000 0.444 50 I N 0.678 121.175 120.570 -0.122 0.000 2.145 50 I HA -0.341 3.829 4.170 0.000 0.000 0.244 50 I C 2.155 178.177 176.117 -0.159 0.000 1.075 50 I CA 1.918 63.061 61.300 -0.261 0.000 1.332 50 I CB -2.065 35.821 38.000 -0.190 0.000 1.033 50 I HN 0.481 nan 8.210 nan 0.000 0.410 51 N N 0.888 119.540 118.700 -0.080 0.000 2.007 51 N HA -0.210 4.530 4.740 0.000 0.000 0.197 51 N C 1.998 177.482 175.510 -0.043 0.000 1.050 51 N CA 1.671 54.691 53.050 -0.050 0.000 0.856 51 N CB -0.167 38.305 38.487 -0.025 0.000 1.050 51 N HN 0.392 nan 8.380 nan 0.000 0.423 52 A N 1.249 124.055 122.820 -0.024 0.000 1.903 52 A HA -0.202 4.119 4.320 0.000 0.000 0.219 52 A C 2.344 179.926 177.584 -0.003 0.000 1.191 52 A CA 2.196 54.232 52.037 -0.002 0.000 0.638 52 A CB -1.070 17.943 19.000 0.022 0.000 0.823 52 A HN 0.452 nan 8.150 nan 0.000 0.451 53 A N -0.705 122.094 122.820 -0.035 0.000 1.877 53 A HA -0.191 4.129 4.320 0.000 0.000 0.216 53 A C 2.109 179.671 177.584 -0.036 0.000 1.186 53 A CA 2.104 54.121 52.037 -0.032 0.000 0.620 53 A CB -0.491 18.405 19.000 -0.172 0.000 0.822 53 A HN 0.543 nan 8.150 nan 0.000 0.443 54 K N 0.108 120.465 120.400 -0.072 0.000 2.020 54 K HA -0.189 4.131 4.320 0.000 0.000 0.212 54 K C 2.547 179.137 176.600 -0.018 0.000 1.050 54 K CA 1.914 58.172 56.287 -0.049 0.000 0.929 54 K CB -0.253 32.212 32.500 -0.058 0.000 0.714 54 K HN 0.652 nan 8.250 nan 0.000 0.443 55 S N 0.879 116.572 115.700 -0.011 0.000 2.359 55 S HA -0.206 4.264 4.470 0.000 0.000 0.224 55 S C 1.823 176.431 174.600 0.014 0.000 1.035 55 S CA 1.206 59.407 58.200 0.001 0.000 1.018 55 S CB -0.305 62.897 63.200 0.003 0.000 0.876 55 S HN 0.202 nan 8.310 nan 0.000 0.448 56 E N 1.131 121.346 120.200 0.025 0.000 2.049 56 E HA -0.161 4.189 4.350 0.000 0.000 0.198 56 E C 2.106 178.732 176.600 0.044 0.000 1.007 56 E CA 1.412 57.839 56.400 0.046 0.000 0.809 56 E CB -0.757 28.985 29.700 0.069 0.000 0.749 56 E HN 0.532 nan 8.360 nan 0.000 0.450 57 L N 2.149 123.394 121.223 0.036 0.000 1.990 57 L HA -0.231 4.109 4.340 0.000 0.000 0.213 57 L C 1.668 178.540 176.870 0.004 0.000 1.072 57 L CA 2.157 57.010 54.840 0.021 0.000 0.755 57 L CB -0.882 41.185 42.059 0.014 0.000 0.889 57 L HN -0.050 nan 8.230 nan 0.000 0.432 58 D N -0.258 120.144 120.400 0.004 0.000 2.106 58 D HA -0.266 4.374 4.640 0.000 0.000 0.191 58 D C 2.182 178.484 176.300 0.002 0.000 0.997 58 D CA 1.850 55.850 54.000 0.000 0.000 0.834 58 D CB -0.219 40.581 40.800 -0.001 0.000 0.956 58 D HN 0.475 nan 8.370 nan 0.000 0.448 59 K N 0.529 120.934 120.400 0.009 0.000 2.074 59 K HA -0.159 4.161 4.320 0.000 0.000 0.209 59 K C 1.969 178.575 176.600 0.010 0.000 1.048 59 K CA 1.633 57.928 56.287 0.012 0.000 0.926 59 K CB -0.142 32.370 32.500 0.021 0.000 0.713 59 K HN 0.069 nan 8.250 nan 0.000 0.444 60 A N 0.884 123.709 122.820 0.008 0.000 1.930 60 A HA -0.082 4.238 4.320 0.000 0.000 0.217 60 A C 1.969 179.536 177.584 -0.028 0.000 1.175 60 A CA 1.280 53.311 52.037 -0.010 0.000 0.627 60 A CB -0.278 18.695 19.000 -0.045 0.000 0.815 60 A HN 0.348 nan 8.150 nan 0.000 0.443 61 I N -1.541 119.013 120.570 -0.026 0.000 3.228 61 I HA 0.139 4.309 4.170 0.000 0.000 0.279 61 I C 1.626 177.736 176.117 -0.011 0.000 1.221 61 I CA 1.223 62.509 61.300 -0.023 0.000 1.458 61 I CB -1.336 36.650 38.000 -0.022 0.000 1.105 61 I HN 0.506 nan 8.210 nan 0.000 0.445 62 G N 3.234 112.031 108.800 -0.006 0.000 2.248 62 G HA2 -0.249 3.711 3.960 0.000 0.000 0.263 62 G HA3 -0.249 3.711 3.960 0.000 0.000 0.263 62 G C 0.290 175.188 174.900 -0.002 0.000 1.082 62 G CA 0.487 45.586 45.100 -0.002 0.000 0.863 62 G HN 0.651 nan 8.290 nan 0.000 0.495 63 R N -1.927 118.572 120.500 -0.003 0.000 2.828 63 R HA 0.342 4.683 4.340 0.000 0.000 0.280 63 R C -1.435 174.863 176.300 -0.003 0.000 1.020 63 R CA -0.812 55.287 56.100 -0.002 0.000 0.855 63 R CB -0.045 30.253 30.300 -0.003 0.000 1.278 63 R HN 0.056 nan 8.270 nan 0.000 0.495 64 N N 0.139 118.837 118.700 -0.002 0.000 2.470 64 N HA 0.224 4.964 4.740 0.000 0.000 0.268 64 N C -0.419 175.089 175.510 -0.003 0.000 1.136 64 N CA 0.489 53.537 53.050 -0.003 0.000 0.961 64 N CB 1.472 39.957 38.487 -0.003 0.000 1.067 64 N HN 0.594 nan 8.380 nan 0.000 0.468 65 T N 1.182 115.734 114.554 -0.004 0.000 3.046 65 T HA 0.136 4.486 4.350 0.000 0.000 0.270 65 T C -0.093 174.605 174.700 -0.003 0.000 0.920 65 T CA -0.234 61.865 62.100 -0.002 0.000 0.874 65 T CB -0.141 68.726 68.868 -0.000 0.000 1.214 65 T HN 0.697 nan 8.240 nan 0.000 0.536 66 N N 1.158 119.853 118.700 -0.007 0.000 2.738 66 N HA -0.163 4.577 4.740 0.000 0.000 0.249 66 N C 0.728 176.232 175.510 -0.010 0.000 1.047 66 N CA 1.393 54.437 53.050 -0.011 0.000 0.707 66 N CB -1.446 37.037 38.487 -0.007 0.000 0.937 66 N HN 0.704 nan 8.380 nan 0.000 0.545 67 G N -2.203 106.590 108.800 -0.011 0.000 2.203 67 G HA2 -0.238 3.722 3.960 0.000 0.000 0.263 67 G HA3 -0.238 3.722 3.960 0.000 0.000 0.263 67 G C -0.063 174.845 174.900 0.014 0.000 1.012 67 G CA 0.560 45.656 45.100 -0.007 0.000 0.749 67 G HN 0.803 nan 8.290 nan 0.000 0.512 68 V N 1.551 121.473 119.914 0.014 0.000 2.841 68 V HA 0.816 4.936 4.120 0.000 0.000 0.310 68 V C 0.429 176.534 176.094 0.019 0.000 1.090 68 V CA -0.425 61.888 62.300 0.022 0.000 0.930 68 V CB 2.171 34.004 31.823 0.016 0.000 1.014 68 V HN 0.717 nan 8.190 nan 0.000 0.425 69 I N 0.778 121.363 120.570 0.025 0.000 3.239 69 I HA 0.843 5.013 4.170 0.000 0.000 0.314 69 I C -0.061 176.068 176.117 0.019 0.000 1.126 69 I CA -0.602 60.709 61.300 0.019 0.000 0.973 69 I CB 2.585 40.597 38.000 0.019 0.000 1.252 69 I HN 0.685 nan 8.210 nan 0.000 0.463 70 T N -0.917 113.645 114.554 0.014 0.000 2.927 70 T HA 0.306 4.656 4.350 0.000 0.000 0.281 70 T C 0.791 175.501 174.700 0.017 0.000 0.998 70 T CA -0.486 61.621 62.100 0.013 0.000 1.019 70 T CB 1.956 70.829 68.868 0.008 0.000 1.061 70 T HN 0.900 nan 8.240 nan 0.000 0.518 71 K N 0.323 120.731 120.400 0.014 0.000 2.063 71 K HA -0.178 4.142 4.320 0.000 0.000 0.208 71 K C 1.457 178.071 176.600 0.024 0.000 1.048 71 K CA 2.072 58.369 56.287 0.017 0.000 0.928 71 K CB -0.436 32.069 32.500 0.009 0.000 0.713 71 K HN 0.680 nan 8.250 nan 0.000 0.442 72 D N 0.516 120.926 120.400 0.016 0.000 2.149 72 D HA -0.147 4.493 4.640 0.000 0.000 0.198 72 D C 1.668 177.982 176.300 0.023 0.000 0.990 72 D CA 1.333 55.343 54.000 0.016 0.000 0.839 72 D CB 0.062 40.866 40.800 0.006 0.000 0.948 72 D HN 0.365 nan 8.370 nan 0.000 0.460 73 E N 0.236 120.447 120.200 0.019 0.000 2.047 73 E HA -0.131 4.219 4.350 0.000 0.000 0.191 73 E C 2.139 178.758 176.600 0.032 0.000 0.987 73 E CA 0.971 57.381 56.400 0.017 0.000 0.799 73 E CB -0.107 29.597 29.700 0.007 0.000 0.752 73 E HN 0.242 nan 8.360 nan 0.000 0.449 74 A N 1.765 124.612 122.820 0.046 0.000 1.877 74 A HA -0.246 4.074 4.320 0.000 0.000 0.216 74 A C 1.969 179.639 177.584 0.142 0.000 1.186 74 A CA 1.484 53.566 52.037 0.076 0.000 0.620 74 A CB -0.473 18.566 19.000 0.065 0.000 0.822 74 A HN 0.165 nan 8.150 nan 0.000 0.443 75 E N -0.346 119.933 120.200 0.132 0.000 2.118 75 E HA -0.267 4.083 4.350 0.000 0.000 0.195 75 E C 2.034 178.739 176.600 0.175 0.000 0.992 75 E CA 1.574 58.091 56.400 0.195 0.000 0.804 75 E CB -0.176 29.588 29.700 0.108 0.000 0.741 75 E HN 0.686 nan 8.360 nan 0.000 0.458 76 K N 1.561 122.020 120.400 0.097 0.000 1.973 76 K HA -0.154 4.167 4.320 0.000 0.000 0.212 76 K C 2.169 178.834 176.600 0.108 0.000 1.047 76 K CA 1.083 57.411 56.287 0.069 0.000 0.937 76 K CB -0.404 32.114 32.500 0.030 0.000 0.721 76 K HN 0.007 nan 8.250 nan 0.000 0.440 77 L N 0.241 121.516 121.223 0.087 0.000 2.034 77 L HA -0.263 4.077 4.340 0.000 0.000 0.217 77 L C 2.514 179.555 176.870 0.285 0.000 1.077 77 L CA 1.730 56.618 54.840 0.081 0.000 0.769 77 L CB -0.704 41.322 42.059 -0.055 0.000 0.890 77 L HN 0.298 nan 8.230 nan 0.000 0.435 78 F N 1.270 121.320 119.950 0.166 0.000 2.065 78 F HA -0.297 4.230 4.527 0.001 0.000 0.298 78 F C 2.538 178.524 175.800 0.310 0.000 1.112 78 F CA 1.830 59.988 58.000 0.263 0.000 1.212 78 F CB -0.787 38.346 39.000 0.222 0.000 0.975 78 F HN 0.152 nan 8.300 nan 0.000 0.476 79 N N 0.346 119.123 118.700 0.128 0.000 2.104 79 N HA -0.209 4.532 4.740 0.000 0.000 0.190 79 N C 1.864 177.436 175.510 0.103 0.000 1.024 79 N CA 1.649 54.740 53.050 0.068 0.000 0.853 79 N CB -0.397 38.098 38.487 0.012 0.000 1.008 79 N HN 0.559 nan 8.380 nan 0.000 0.424 80 Q N 0.283 120.155 119.800 0.120 0.000 2.124 80 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 80 Q C 1.122 177.199 176.000 0.129 0.000 0.977 80 Q CA 1.030 56.897 55.803 0.107 0.000 0.850 80 Q CB 0.039 28.838 28.738 0.101 0.000 0.901 80 Q HN 0.328 nan 8.270 nan 0.000 0.429 81 D N -0.137 120.389 120.400 0.211 0.000 2.117 81 D HA -0.106 4.534 4.640 0.000 0.000 0.198 81 D C 2.016 178.446 176.300 0.217 0.000 0.982 81 D CA 0.840 54.979 54.000 0.231 0.000 0.828 81 D CB -0.139 40.886 40.800 0.375 0.000 0.967 81 D HN 0.036 nan 8.370 nan 0.000 0.464 82 V N 1.109 121.122 119.914 0.164 0.000 2.287 82 V HA -0.266 3.854 4.120 0.000 0.000 0.248 82 V C 2.044 178.139 176.094 0.002 0.000 1.053 82 V CA 1.876 64.177 62.300 0.002 0.000 1.027 82 V CB -0.550 31.006 31.823 -0.446 0.000 0.646 82 V HN 0.074 nan 8.190 nan 0.000 0.447 83 D N -0.043 120.373 120.400 0.027 0.000 2.127 83 D HA -0.224 4.416 4.640 0.000 0.000 0.190 83 D C 2.188 178.491 176.300 0.006 0.000 1.000 83 D CA 1.905 55.918 54.000 0.021 0.000 0.839 83 D CB -0.292 40.531 40.800 0.039 0.000 0.955 83 D HN 0.389 nan 8.370 nan 0.000 0.446 84 A N 0.561 123.392 122.820 0.019 0.000 1.884 84 A HA -0.191 4.130 4.320 0.000 0.000 0.219 84 A C 2.355 179.925 177.584 -0.024 0.000 1.197 84 A CA 2.911 54.945 52.037 -0.005 0.000 0.637 84 A CB -1.369 17.628 19.000 -0.005 0.000 0.827 84 A HN 0.334 nan 8.150 nan 0.000 0.450 85 A N -0.686 122.132 122.820 -0.002 0.000 1.892 85 A HA -0.097 4.223 4.320 0.000 0.000 0.218 85 A C 2.085 179.641 177.584 -0.047 0.000 1.188 85 A CA 2.060 54.093 52.037 -0.007 0.000 0.631 85 A CB -1.141 17.915 19.000 0.093 0.000 0.822 85 A HN 0.664 nan 8.150 nan 0.000 0.447 86 V N -0.428 119.456 119.914 -0.051 0.000 3.241 86 V HA -0.174 3.946 4.120 0.000 0.000 0.269 86 V C 2.303 178.321 176.094 -0.128 0.000 1.151 86 V CA 1.891 64.125 62.300 -0.110 0.000 1.158 86 V CB -1.080 30.694 31.823 -0.081 0.000 0.764 86 V HN 0.517 nan 8.190 nan 0.000 0.508 87 R N -0.028 120.420 120.500 -0.087 0.000 2.195 87 R HA 0.170 4.510 4.340 0.000 0.000 0.197 87 R C 2.494 178.739 176.300 -0.092 0.000 0.990 87 R CA 0.731 56.780 56.100 -0.085 0.000 1.048 87 R CB -0.436 29.834 30.300 -0.051 0.000 0.997 87 R HN 0.500 nan 8.270 nan 0.000 0.502 88 G N 1.977 110.727 108.800 -0.083 0.000 2.491 88 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 88 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 88 G C 1.429 176.270 174.900 -0.098 0.000 1.180 88 G CA 0.831 45.884 45.100 -0.078 0.000 0.774 88 G HN 0.108 nan 8.290 nan 0.000 0.562 89 I N 0.532 121.019 120.570 -0.137 0.000 2.118 89 I HA -0.231 3.940 4.170 0.000 0.000 0.241 89 I C 2.719 178.718 176.117 -0.196 0.000 1.070 89 I CA 1.116 62.304 61.300 -0.187 0.000 1.327 89 I CB -0.227 37.592 38.000 -0.303 0.000 1.034 89 I HN 0.147 nan 8.210 nan 0.000 0.405 90 L N -0.357 120.734 121.223 -0.220 0.000 2.217 90 L HA -0.123 4.218 4.340 0.000 0.000 0.211 90 L C 2.498 179.315 176.870 -0.087 0.000 1.107 90 L CA 1.013 55.757 54.840 -0.160 0.000 0.783 90 L CB -0.552 41.421 42.059 -0.143 0.000 0.919 90 L HN 0.145 nan 8.230 nan 0.000 0.442 91 R N -0.220 120.234 120.500 -0.078 0.000 2.275 91 R HA 0.022 4.362 4.340 0.000 0.000 0.199 91 R C 0.699 176.975 176.300 -0.041 0.000 0.989 91 R CA -0.009 56.061 56.100 -0.050 0.000 1.016 91 R CB -0.046 30.228 30.300 -0.045 0.000 0.918 91 R HN 0.263 nan 8.270 nan 0.000 0.473 92 N N 0.425 119.097 118.700 -0.048 0.000 2.419 92 N HA 0.073 4.813 4.740 0.000 0.000 0.264 92 N C 0.372 175.870 175.510 -0.021 0.000 1.031 92 N CA 0.057 53.087 53.050 -0.033 0.000 0.951 92 N CB 1.719 40.183 38.487 -0.038 0.000 1.101 92 N HN 0.023 nan 8.380 nan 0.000 0.488 93 A N 4.235 127.048 122.820 -0.012 0.000 2.070 93 A HA -0.153 4.167 4.320 0.000 0.000 0.220 93 A C 1.695 179.280 177.584 0.002 0.000 1.159 93 A CA 1.481 53.515 52.037 -0.004 0.000 0.656 93 A CB 0.035 19.033 19.000 -0.003 0.000 0.800 93 A HN 0.744 nan 8.150 nan 0.000 0.453 94 K N -0.624 119.777 120.400 0.001 0.000 2.276 94 K HA 0.297 4.618 4.320 0.000 0.000 0.198 94 K C 1.535 178.144 176.600 0.015 0.000 1.052 94 K CA 0.534 56.825 56.287 0.008 0.000 0.984 94 K CB -0.106 32.399 32.500 0.008 0.000 0.836 94 K HN 0.422 nan 8.250 nan 0.000 0.490 95 L N 0.778 122.006 121.223 0.008 0.000 2.127 95 L HA 0.053 4.393 4.340 0.000 0.000 0.203 95 L C 2.382 179.289 176.870 0.062 0.000 1.080 95 L CA 0.698 55.553 54.840 0.026 0.000 0.768 95 L CB -0.409 41.647 42.059 -0.006 0.000 0.924 95 L HN 0.055 nan 8.230 nan 0.000 0.444 96 K N 0.554 120.969 120.400 0.026 0.000 2.032 96 K HA -0.223 4.098 4.320 0.000 0.000 0.218 96 K C -0.310 176.364 176.600 0.122 0.000 1.054 96 K CA 2.327 58.642 56.287 0.048 0.000 0.941 96 K CB -1.107 31.401 32.500 0.012 0.000 0.720 96 K HN 0.221 nan 8.250 nan 0.000 0.449 97 P HA -0.098 nan 4.420 nan 0.000 0.216 97 P C 1.685 179.036 177.300 0.085 0.000 1.153 97 P CA 1.045 64.188 63.100 0.072 0.000 0.848 97 P CB -0.086 31.637 31.700 0.039 0.000 0.787 98 V N -0.898 119.069 119.914 0.088 0.000 2.295 98 V HA -0.276 3.844 4.120 0.000 0.000 0.246 98 V C 2.503 178.670 176.094 0.121 0.000 1.049 98 V CA 1.832 64.181 62.300 0.083 0.000 1.024 98 V CB -1.576 30.287 31.823 0.067 0.000 0.648 98 V HN -0.014 nan 8.190 nan 0.000 0.447 99 Y N 1.567 121.888 120.300 0.035 0.000 2.081 99 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 99 Y C 2.440 178.367 175.900 0.045 0.000 1.163 99 Y CA 2.292 60.419 58.100 0.044 0.000 1.135 99 Y CB -0.412 38.064 38.460 0.027 0.000 0.970 99 Y HN 0.302 nan 8.280 nan 0.000 0.498 100 D N -0.750 119.755 120.400 0.174 0.000 2.178 100 D HA -0.164 4.477 4.640 0.000 0.000 0.201 100 D C 2.384 178.686 176.300 0.003 0.000 0.980 100 D CA 1.664 55.713 54.000 0.082 0.000 0.842 100 D CB -0.470 40.402 40.800 0.121 0.000 0.948 100 D HN 0.515 nan 8.370 nan 0.000 0.472 101 S N -0.447 115.265 115.700 0.020 0.000 2.489 101 S HA -0.005 4.465 4.470 0.000 0.000 0.228 101 S C 1.088 175.706 174.600 0.030 0.000 0.995 101 S CA -0.047 58.167 58.200 0.023 0.000 0.934 101 S CB -0.255 62.963 63.200 0.030 0.000 0.771 101 S HN 0.101 nan 8.310 nan 0.000 0.522 102 L N 3.264 124.481 121.223 -0.010 0.000 2.418 102 L HA 0.324 4.664 4.340 0.000 0.000 0.265 102 L C 0.564 177.390 176.870 -0.073 0.000 1.143 102 L CA -0.820 54.021 54.840 0.001 0.000 0.809 102 L CB 0.384 42.430 42.059 -0.022 0.000 1.124 102 L HN 0.353 nan 8.230 nan 0.000 0.456 103 D N 1.446 121.816 120.400 -0.051 0.000 2.360 103 D HA 0.083 4.724 4.640 0.000 0.000 0.242 103 D C 0.808 177.027 176.300 -0.136 0.000 1.184 103 D CA -0.104 53.846 54.000 -0.085 0.000 0.930 103 D CB 1.411 42.155 40.800 -0.093 0.000 1.161 103 D HN 0.589 nan 8.370 nan 0.000 0.447 104 A N 1.258 124.012 122.820 -0.109 0.000 1.917 104 A HA -0.151 4.169 4.320 0.000 0.000 0.219 104 A C 2.324 179.832 177.584 -0.126 0.000 1.182 104 A CA 1.608 53.589 52.037 -0.094 0.000 0.633 104 A CB -0.875 18.112 19.000 -0.022 0.000 0.819 104 A HN 0.463 nan 8.150 nan 0.000 0.448 105 V N -0.053 119.737 119.914 -0.206 0.000 2.307 105 V HA -0.250 3.870 4.120 0.000 0.000 0.245 105 V C 2.610 178.433 176.094 -0.452 0.000 1.045 105 V CA 2.193 64.235 62.300 -0.429 0.000 1.024 105 V CB -0.791 30.663 31.823 -0.616 0.000 0.651 105 V HN 0.547 nan 8.190 nan 0.000 0.449 106 R N -0.215 120.084 120.500 -0.335 0.000 2.120 106 R HA -0.096 4.244 4.340 0.000 0.000 0.234 106 R C 2.466 178.685 176.300 -0.134 0.000 1.123 106 R CA 1.056 57.013 56.100 -0.238 0.000 0.975 106 R CB -0.375 29.860 30.300 -0.108 0.000 0.866 106 R HN 0.496 nan 8.270 nan 0.000 0.446 107 R N 0.646 121.051 120.500 -0.158 0.000 2.091 107 R HA -0.132 4.209 4.340 0.000 0.000 0.238 107 R C 2.365 178.645 176.300 -0.032 0.000 1.136 107 R CA 1.459 57.465 56.100 -0.157 0.000 0.959 107 R CB -0.493 29.602 30.300 -0.342 0.000 0.856 107 R HN 0.219 nan 8.270 nan 0.000 0.437 108 A N 1.490 124.254 122.820 -0.093 0.000 1.917 108 A HA -0.190 4.131 4.320 0.000 0.000 0.219 108 A C 2.432 179.942 177.584 -0.122 0.000 1.182 108 A CA 1.911 53.914 52.037 -0.057 0.000 0.633 108 A CB -0.670 18.333 19.000 0.005 0.000 0.819 108 A HN 0.423 nan 8.150 nan 0.000 0.448 109 A N -0.773 121.865 122.820 -0.302 0.000 1.902 109 A HA -0.051 4.269 4.320 0.000 0.000 0.217 109 A C 2.170 179.618 177.584 -0.227 0.000 1.181 109 A CA 1.733 53.471 52.037 -0.499 0.000 0.623 109 A CB -0.637 17.547 19.000 -1.360 0.000 0.818 109 A HN 0.586 nan 8.150 nan 0.000 0.443 110 L N 0.076 121.321 121.223 0.036 0.000 2.017 110 L HA -0.151 4.190 4.340 0.000 0.000 0.208 110 L C 2.352 179.288 176.870 0.111 0.000 1.073 110 L CA 1.746 56.721 54.840 0.225 0.000 0.745 110 L CB -0.350 41.899 42.059 0.316 0.000 0.894 110 L HN 0.467 nan 8.230 nan 0.000 0.432 111 I N -0.361 120.276 120.570 0.111 0.000 2.145 111 I HA -0.397 3.774 4.170 0.000 0.000 0.244 111 I C 2.400 178.560 176.117 0.072 0.000 1.075 111 I CA 1.708 63.055 61.300 0.079 0.000 1.332 111 I CB -0.745 37.287 38.000 0.053 0.000 1.033 111 I HN 0.483 nan 8.210 nan 0.000 0.410 112 N N 1.377 120.094 118.700 0.029 0.000 2.036 112 N HA -0.220 4.520 4.740 0.000 0.000 0.195 112 N C 1.959 177.536 175.510 0.111 0.000 1.037 112 N CA 1.924 55.005 53.050 0.053 0.000 0.855 112 N CB -0.187 38.318 38.487 0.030 0.000 1.033 112 N HN 0.282 nan 8.380 nan 0.000 0.423 113 M N 0.036 119.653 119.600 0.028 0.000 2.065 113 M HA -0.180 4.300 4.480 0.000 0.000 0.259 113 M C 2.264 178.510 176.300 -0.090 0.000 1.069 113 M CA 1.390 56.623 55.300 -0.111 0.000 1.110 113 M CB -0.363 32.066 32.600 -0.286 0.000 1.328 113 M HN -0.033 nan 8.290 nan 0.000 0.405 114 V N 0.113 120.003 119.914 -0.041 0.000 2.252 114 V HA -0.306 3.814 4.120 0.000 0.000 0.249 114 V C 2.145 178.253 176.094 0.024 0.000 1.056 114 V CA 2.271 64.550 62.300 -0.036 0.000 1.022 114 V CB -0.917 30.892 31.823 -0.025 0.000 0.641 114 V HN 0.408 nan 8.190 nan 0.000 0.445 115 F N 0.807 120.725 119.950 -0.053 0.000 2.126 115 F HA -0.268 4.259 4.527 0.000 0.000 0.299 115 F C 2.616 178.402 175.800 -0.023 0.000 1.096 115 F CA 2.460 60.446 58.000 -0.023 0.000 1.255 115 F CB -0.337 38.674 39.000 0.019 0.000 0.997 115 F HN 0.223 nan 8.300 nan 0.000 0.479 116 Q N 0.300 120.287 119.800 0.311 0.000 2.137 116 Q HA -0.146 4.194 4.340 0.000 0.000 0.198 116 Q C 1.752 177.752 176.000 0.001 0.000 0.960 116 Q CA 1.754 57.676 55.803 0.199 0.000 0.847 116 Q CB -0.151 28.752 28.738 0.275 0.000 0.915 116 Q HN 0.642 nan 8.270 nan 0.000 0.448 117 M N -1.965 117.594 119.600 -0.067 0.000 2.412 117 M HA 0.445 4.925 4.480 0.000 0.000 0.315 117 M C 0.189 176.419 176.300 -0.118 0.000 1.092 117 M CA 0.317 55.555 55.300 -0.104 0.000 0.974 117 M CB 1.327 33.861 32.600 -0.110 0.000 1.437 117 M HN 0.111 nan 8.290 nan 0.000 0.524 118 G N 2.632 111.353 108.800 -0.132 0.000 2.728 118 G HA2 -0.246 3.714 3.960 0.000 0.000 0.686 118 G HA3 -0.246 3.714 3.960 0.000 0.000 0.686 118 G C 0.100 174.940 174.900 -0.100 0.000 1.337 118 G CA 0.131 45.158 45.100 -0.121 0.000 0.861 118 G HN 0.833 nan 8.290 nan 0.000 0.597 119 E N 0.066 120.215 120.200 -0.085 0.000 2.110 119 E HA -0.143 4.208 4.350 0.000 0.000 0.193 119 E C 2.141 178.708 176.600 -0.055 0.000 0.988 119 E CA 1.935 58.292 56.400 -0.072 0.000 0.804 119 E CB -0.304 29.358 29.700 -0.064 0.000 0.745 119 E HN 0.515 nan 8.360 nan 0.000 0.458 120 T N 0.426 114.955 114.554 -0.043 0.000 2.708 120 T HA -0.085 4.266 4.350 0.000 0.000 0.266 120 T C 1.794 176.494 174.700 0.000 0.000 1.037 120 T CA 1.460 63.549 62.100 -0.018 0.000 1.146 120 T CB -0.623 68.238 68.868 -0.012 0.000 0.865 120 T HN 0.505 nan 8.240 nan 0.000 0.435 121 G N 0.981 109.775 108.800 -0.010 0.000 2.421 121 G HA2 -0.166 3.794 3.960 0.000 0.000 0.216 121 G HA3 -0.166 3.794 3.960 0.000 0.000 0.216 121 G C 1.698 176.615 174.900 0.027 0.000 1.171 121 G CA 1.005 46.124 45.100 0.032 0.000 0.775 121 G HN 0.449 nan 8.290 nan 0.000 0.543 122 V N 1.676 121.515 119.914 -0.124 0.000 2.307 122 V HA -0.100 4.020 4.120 0.000 0.000 0.245 122 V C 3.303 179.337 176.094 -0.101 0.000 1.045 122 V CA 1.828 63.958 62.300 -0.283 0.000 1.024 122 V CB -1.028 30.608 31.823 -0.312 0.000 0.651 122 V HN 0.447 nan 8.190 nan 0.000 0.449 123 A N 0.818 123.622 122.820 -0.027 0.000 2.131 123 A HA -0.095 4.225 4.320 0.000 0.000 0.220 123 A C 2.281 179.918 177.584 0.088 0.000 1.158 123 A CA 1.657 53.705 52.037 0.018 0.000 0.665 123 A CB -1.029 17.974 19.000 0.005 0.000 0.795 123 A HN 0.574 nan 8.150 nan 0.000 0.460 124 G N -1.470 107.426 108.800 0.160 0.000 2.509 124 G HA2 0.029 3.989 3.960 0.000 0.000 0.218 124 G HA3 0.029 3.989 3.960 0.000 0.000 0.218 124 G C 0.417 175.483 174.900 0.277 0.000 1.124 124 G CA 0.165 45.383 45.100 0.196 0.000 0.776 124 G HN 0.394 nan 8.290 nan 0.000 0.547 125 F N 2.252 122.179 119.950 -0.038 0.000 2.833 125 F HA 0.270 4.797 4.527 -0.000 0.000 0.327 125 F C 1.927 177.705 175.800 -0.036 0.000 1.184 125 F CA -1.010 56.969 58.000 -0.036 0.000 1.328 125 F CB -1.002 37.966 39.000 -0.052 0.000 1.440 125 F HN -0.099 nan 8.300 nan 0.000 0.569 126 T N -0.185 114.439 114.554 0.117 0.000 2.620 126 T HA -0.293 4.058 4.350 0.000 0.000 0.267 126 T C 2.070 176.789 174.700 0.032 0.000 1.044 126 T CA 2.063 64.195 62.100 0.053 0.000 1.161 126 T CB -0.086 68.797 68.868 0.025 0.000 0.862 126 T HN 0.373 nan 8.240 nan 0.000 0.438 127 N N 0.851 119.563 118.700 0.020 0.000 2.084 127 N HA -0.049 4.691 4.740 0.000 0.000 0.190 127 N C 2.273 177.786 175.510 0.005 0.000 1.030 127 N CA 1.260 54.310 53.050 0.001 0.000 0.849 127 N CB -0.574 37.905 38.487 -0.014 0.000 1.012 127 N HN 0.295 nan 8.380 nan 0.000 0.423 128 S N 1.649 117.376 115.700 0.045 0.000 2.359 128 S HA -0.024 4.446 4.470 0.000 0.000 0.224 128 S C 2.220 176.807 174.600 -0.023 0.000 1.035 128 S CA 0.712 58.936 58.200 0.040 0.000 1.018 128 S CB -0.350 62.942 63.200 0.153 0.000 0.876 128 S HN 0.234 nan 8.310 nan 0.000 0.448 129 L N 1.008 122.232 121.223 0.003 0.000 1.990 129 L HA -0.186 4.155 4.340 0.000 0.000 0.213 129 L C 2.778 179.619 176.870 -0.048 0.000 1.072 129 L CA 1.661 56.482 54.840 -0.031 0.000 0.755 129 L CB -0.568 41.491 42.059 -0.000 0.000 0.889 129 L HN 0.275 nan 8.230 nan 0.000 0.432 130 R N 0.132 120.611 120.500 -0.036 0.000 2.096 130 R HA -0.222 4.118 4.340 0.000 0.000 0.240 130 R C 2.369 178.615 176.300 -0.090 0.000 1.139 130 R CA 1.900 57.969 56.100 -0.052 0.000 0.952 130 R CB -0.217 30.058 30.300 -0.041 0.000 0.854 130 R HN 0.286 nan 8.270 nan 0.000 0.436 131 M N 0.389 119.934 119.600 -0.093 0.000 2.080 131 M HA -0.215 4.265 4.480 0.000 0.000 0.260 131 M C 2.292 178.464 176.300 -0.212 0.000 1.068 131 M CA 1.682 56.900 55.300 -0.137 0.000 1.109 131 M CB -0.287 32.253 32.600 -0.100 0.000 1.342 131 M HN 0.205 nan 8.290 nan 0.000 0.405 132 L N -0.444 120.677 121.223 -0.170 0.000 2.012 132 L HA -0.276 4.064 4.340 0.000 0.000 0.210 132 L C 2.616 179.367 176.870 -0.200 0.000 1.073 132 L CA 1.542 56.283 54.840 -0.164 0.000 0.748 132 L CB -0.758 41.232 42.059 -0.114 0.000 0.891 132 L HN 0.408 nan 8.230 nan 0.000 0.431 133 Q N -0.166 119.555 119.800 -0.131 0.000 2.181 133 Q HA -0.253 4.087 4.340 0.000 0.000 0.205 133 Q C 2.000 177.900 176.000 -0.168 0.000 0.980 133 Q CA 1.513 57.254 55.803 -0.103 0.000 0.862 133 Q CB 0.093 28.794 28.738 -0.060 0.000 0.905 133 Q HN 0.564 nan 8.270 nan 0.000 0.429 134 Q N -0.278 119.386 119.800 -0.226 0.000 2.403 134 Q HA 0.018 4.358 4.340 0.000 0.000 0.203 134 Q C -0.420 175.334 176.000 -0.411 0.000 0.932 134 Q CA 0.224 55.880 55.803 -0.245 0.000 0.945 134 Q CB 0.475 29.098 28.738 -0.192 0.000 1.045 134 Q HN 0.168 nan 8.270 nan 0.000 0.511 135 K N -0.079 119.911 120.400 -0.684 0.000 3.230 135 K HA -0.209 4.111 4.320 0.000 0.000 0.285 135 K C -0.579 175.121 176.600 -1.501 0.000 1.196 135 K CA 0.533 55.934 56.287 -1.477 0.000 0.838 135 K CB -1.546 30.422 32.500 -0.887 0.000 1.262 135 K HN 0.260 nan 8.250 nan 0.000 0.492 136 R N 0.637 120.636 120.500 -0.835 0.000 4.556 136 R HA 0.062 4.402 4.340 0.000 0.000 0.197 136 R C 0.910 177.035 176.300 -0.292 0.000 1.791 136 R CA -0.177 55.641 56.100 -0.470 0.000 1.526 136 R CB -0.430 29.718 30.300 -0.253 0.000 1.410 136 R HN 0.275 nan 8.270 nan 0.000 0.826 137 W N 1.035 122.325 121.300 -0.017 0.000 2.300 137 W HA -0.385 4.275 4.660 -0.000 0.000 0.346 137 W C 1.583 178.105 176.519 0.005 0.000 1.405 137 W CA 1.108 58.452 57.345 -0.001 0.000 1.281 137 W CB -0.338 29.131 29.460 0.016 0.000 1.097 137 W HN 0.382 nan 8.180 nan 0.000 0.470 138 D N -0.046 120.486 120.400 0.219 0.000 2.144 138 D HA -0.163 4.478 4.640 0.000 0.000 0.199 138 D C 1.688 178.031 176.300 0.071 0.000 0.984 138 D CA 1.899 55.975 54.000 0.128 0.000 0.834 138 D CB -0.576 40.279 40.800 0.092 0.000 0.955 138 D HN 0.413 nan 8.370 nan 0.000 0.465 139 E N 1.344 121.562 120.200 0.030 0.000 2.058 139 E HA -0.144 4.206 4.350 0.000 0.000 0.194 139 E C 2.223 178.831 176.600 0.013 0.000 0.997 139 E CA 1.206 57.607 56.400 0.003 0.000 0.801 139 E CB -0.175 29.507 29.700 -0.031 0.000 0.746 139 E HN 0.221 nan 8.360 nan 0.000 0.450 140 A N 1.359 124.190 122.820 0.020 0.000 1.892 140 A HA -0.214 4.106 4.320 0.000 0.000 0.218 140 A C 2.418 180.047 177.584 0.074 0.000 1.188 140 A CA 2.005 54.057 52.037 0.026 0.000 0.631 140 A CB -0.966 18.036 19.000 0.004 0.000 0.822 140 A HN 0.313 nan 8.150 nan 0.000 0.447 141 A N -0.850 122.035 122.820 0.108 0.000 1.940 141 A HA 0.005 4.326 4.320 0.000 0.000 0.219 141 A C 2.238 179.850 177.584 0.047 0.000 1.176 141 A CA 1.826 53.937 52.037 0.123 0.000 0.631 141 A CB -0.807 18.271 19.000 0.129 0.000 0.814 141 A HN 0.398 nan 8.150 nan 0.000 0.446 142 V N 0.751 120.678 119.914 0.022 0.000 2.323 142 V HA -0.233 3.888 4.120 0.000 0.000 0.244 142 V C 2.485 178.565 176.094 -0.023 0.000 1.041 142 V CA 1.997 64.283 62.300 -0.023 0.000 1.025 142 V CB -0.858 30.955 31.823 -0.017 0.000 0.656 142 V HN 0.728 nan 8.190 nan 0.000 0.451 143 N N 0.360 119.066 118.700 0.010 0.000 2.043 143 N HA -0.173 4.567 4.740 0.000 0.000 0.193 143 N C 1.953 177.501 175.510 0.064 0.000 1.037 143 N CA 1.801 54.861 53.050 0.018 0.000 0.851 143 N CB -0.157 38.343 38.487 0.022 0.000 1.027 143 N HN 0.390 nan 8.380 nan 0.000 0.422 144 L N 1.032 122.346 121.223 0.150 0.000 2.021 144 L HA -0.222 4.118 4.340 0.000 0.000 0.215 144 L C 2.658 179.685 176.870 0.262 0.000 1.074 144 L CA 1.635 56.682 54.840 0.345 0.000 0.760 144 L CB -0.577 41.759 42.059 0.462 0.000 0.889 144 L HN 0.217 nan 8.230 nan 0.000 0.433 145 A N -0.457 122.341 122.820 -0.036 0.000 1.972 145 A HA -0.146 4.174 4.320 0.000 0.000 0.219 145 A C 1.318 178.769 177.584 -0.222 0.000 1.169 145 A CA 1.097 52.860 52.037 -0.457 0.000 0.635 145 A CB -0.339 18.179 19.000 -0.802 0.000 0.810 145 A HN 0.299 nan 8.150 nan 0.000 0.446 146 K N 1.767 122.123 120.400 -0.074 0.000 2.243 146 K HA 0.195 4.515 4.320 0.000 0.000 0.232 146 K C -0.361 176.252 176.600 0.022 0.000 1.237 146 K CA 0.497 56.771 56.287 -0.023 0.000 1.161 146 K CB -0.491 31.988 32.500 -0.034 0.000 1.505 146 K HN 0.538 nan 8.250 nan 0.000 0.271 147 S N -0.751 115.018 115.700 0.115 0.000 2.625 147 S HA 0.304 4.774 4.470 0.000 0.000 0.271 147 S C 0.634 175.374 174.600 0.233 0.000 1.161 147 S CA -1.096 57.202 58.200 0.163 0.000 0.820 147 S CB 2.231 65.629 63.200 0.330 0.000 1.137 147 S HN 0.487 nan 8.310 nan 0.000 0.470 148 R N -0.439 120.194 120.500 0.221 0.000 2.073 148 R HA -0.043 4.297 4.340 0.000 0.000 0.229 148 R C 1.948 178.427 176.300 0.298 0.000 1.120 148 R CA 1.694 57.922 56.100 0.213 0.000 0.967 148 R CB -0.521 29.881 30.300 0.171 0.000 0.862 148 R HN 0.777 nan 8.270 nan 0.000 0.436 149 W N 0.760 122.176 121.300 0.194 0.000 2.317 149 W HA -0.311 4.350 4.660 0.002 0.000 0.318 149 W C 1.815 178.454 176.519 0.201 0.000 1.227 149 W CA 1.888 59.364 57.345 0.218 0.000 1.269 149 W CB -1.058 28.602 29.460 0.334 0.000 1.155 149 W HN 0.167 nan 8.180 nan 0.000 0.484 150 Y N 1.744 121.996 120.300 -0.080 0.000 2.097 150 Y HA -0.289 4.261 4.550 0.000 0.000 0.282 150 Y C 2.268 178.071 175.900 -0.162 0.000 1.152 150 Y CA 2.855 60.754 58.100 -0.335 0.000 1.136 150 Y CB -1.102 37.265 38.460 -0.155 0.000 0.975 150 Y HN 0.062 nan 8.280 nan 0.000 0.498 151 N N -0.652 118.098 118.700 0.084 0.000 2.223 151 N HA -0.195 4.546 4.740 0.000 0.000 0.185 151 N C 1.688 177.167 175.510 -0.052 0.000 1.016 151 N CA 1.389 54.450 53.050 0.019 0.000 0.863 151 N CB -0.114 38.434 38.487 0.103 0.000 0.983 151 N HN 0.347 nan 8.380 nan 0.000 0.429 152 Q N -0.371 119.422 119.800 -0.012 0.000 2.089 152 Q HA 0.065 4.405 4.340 0.000 0.000 0.195 152 Q C 0.424 176.383 176.000 -0.068 0.000 0.963 152 Q CA 1.123 56.924 55.803 -0.003 0.000 0.834 152 Q CB -0.143 28.642 28.738 0.078 0.000 0.906 152 Q HN 0.436 nan 8.270 nan 0.000 0.452 153 T N -1.459 113.010 114.554 -0.141 0.000 3.241 153 T HA 0.329 4.679 4.350 0.000 0.000 0.387 153 T C -2.363 172.100 174.700 -0.397 0.000 1.451 153 T CA -1.667 60.321 62.100 -0.186 0.000 1.363 153 T CB 1.629 70.457 68.868 -0.067 0.000 1.074 153 T HN -0.084 nan 8.240 nan 0.000 0.598 154 P HA -0.088 nan 4.420 nan 0.000 0.215 154 P C 1.027 178.034 177.300 -0.489 0.000 1.157 154 P CA 1.167 63.821 63.100 -0.744 0.000 0.859 154 P CB 0.090 31.392 31.700 -0.663 0.000 0.786 155 N N 0.075 118.601 118.700 -0.290 0.000 2.069 155 N HA -0.166 4.574 4.740 0.000 0.000 0.191 155 N C 2.014 177.419 175.510 -0.175 0.000 1.031 155 N CA 1.141 54.075 53.050 -0.194 0.000 0.852 155 N CB -0.841 37.566 38.487 -0.133 0.000 1.018 155 N HN 0.120 nan 8.380 nan 0.000 0.423 156 R N 0.823 121.230 120.500 -0.155 0.000 2.066 156 R HA 0.009 4.349 4.340 0.000 0.000 0.232 156 R C 2.063 178.298 176.300 -0.108 0.000 1.131 156 R CA 1.351 57.404 56.100 -0.079 0.000 0.955 156 R CB -0.353 29.954 30.300 0.012 0.000 0.851 156 R HN 0.265 nan 8.270 nan 0.000 0.432 157 A N 1.282 123.902 122.820 -0.332 0.000 1.908 157 A HA -0.221 4.099 4.320 0.000 0.000 0.218 157 A C 2.078 179.572 177.584 -0.151 0.000 1.181 157 A CA 1.869 53.569 52.037 -0.562 0.000 0.627 157 A CB -0.435 17.954 19.000 -1.018 0.000 0.818 157 A HN 0.333 nan 8.150 nan 0.000 0.445 158 K N -0.292 120.047 120.400 -0.101 0.000 2.020 158 K HA -0.173 4.147 4.320 0.000 0.000 0.212 158 K C 2.295 178.892 176.600 -0.004 0.000 1.050 158 K CA 1.987 58.287 56.287 0.022 0.000 0.929 158 K CB -0.212 32.276 32.500 -0.021 0.000 0.714 158 K HN 0.530 nan 8.250 nan 0.000 0.443 159 R N -0.151 120.299 120.500 -0.083 0.000 2.083 159 R HA -0.125 4.215 4.340 0.000 0.000 0.237 159 R C 2.274 178.586 176.300 0.020 0.000 1.137 159 R CA 1.642 57.648 56.100 -0.157 0.000 0.951 159 R CB -0.779 29.215 30.300 -0.511 0.000 0.851 159 R HN 0.032 nan 8.270 nan 0.000 0.434 160 V N 1.995 121.977 119.914 0.113 0.000 2.255 160 V HA -0.265 3.855 4.120 0.000 0.000 0.247 160 V C 2.437 178.592 176.094 0.102 0.000 1.051 160 V CA 1.893 64.274 62.300 0.136 0.000 1.018 160 V CB -0.494 31.522 31.823 0.321 0.000 0.641 160 V HN 0.275 nan 8.190 nan 0.000 0.445 161 I N 1.015 121.744 120.570 0.266 0.000 2.113 161 I HA -0.337 3.833 4.170 0.000 0.000 0.242 161 I C 2.841 179.092 176.117 0.222 0.000 1.064 161 I CA 2.390 63.898 61.300 0.347 0.000 1.320 161 I CB -1.126 37.035 38.000 0.269 0.000 1.028 161 I HN 0.581 nan 8.210 nan 0.000 0.406 162 T N -1.866 112.752 114.554 0.108 0.000 2.759 162 T HA -0.203 4.147 4.350 0.000 0.000 0.269 162 T C 1.782 176.480 174.700 -0.003 0.000 1.042 162 T CA 2.160 64.289 62.100 0.048 0.000 1.140 162 T CB -0.957 67.917 68.868 0.010 0.000 0.864 162 T HN 0.292 nan 8.240 nan 0.000 0.455 163 T N 1.260 115.790 114.554 -0.039 0.000 2.746 163 T HA 0.025 4.375 4.350 0.000 0.000 0.267 163 T C 1.448 176.017 174.700 -0.217 0.000 1.039 163 T CA 1.318 63.310 62.100 -0.179 0.000 1.142 163 T CB -0.569 68.166 68.868 -0.222 0.000 0.866 163 T HN 0.345 nan 8.240 nan 0.000 0.444 164 F N 1.263 121.151 119.950 -0.103 0.000 2.171 164 F HA 0.082 4.609 4.527 0.000 0.000 0.300 164 F C 2.574 178.221 175.800 -0.256 0.000 1.090 164 F CA 0.613 58.523 58.000 -0.150 0.000 1.293 164 F CB -0.462 38.570 39.000 0.054 0.000 1.013 164 F HN -0.035 nan 8.300 nan 0.000 0.486 165 R N -0.348 120.211 120.500 0.099 0.000 2.092 165 R HA -0.108 4.232 4.340 0.000 0.000 0.231 165 R C 2.138 178.351 176.300 -0.146 0.000 1.119 165 R CA 1.882 58.009 56.100 0.044 0.000 0.970 165 R CB -0.318 30.042 30.300 0.100 0.000 0.864 165 R HN 0.382 nan 8.270 nan 0.000 0.440 166 T N -4.691 109.753 114.554 -0.183 0.000 3.014 166 T HA 0.194 4.544 4.350 0.000 0.000 0.250 166 T C 1.291 175.807 174.700 -0.306 0.000 1.060 166 T CA 0.420 62.397 62.100 -0.205 0.000 1.040 166 T CB 0.727 69.525 68.868 -0.118 0.000 0.971 166 T HN 0.317 nan 8.240 nan 0.000 0.497 167 G N 1.823 110.377 108.800 -0.409 0.000 2.187 167 G HA2 -0.237 3.723 3.960 0.000 0.000 0.261 167 G HA3 -0.237 3.723 3.960 0.000 0.000 0.261 167 G C 0.262 174.932 174.900 -0.383 0.000 1.000 167 G CA 0.966 45.806 45.100 -0.433 0.000 0.718 167 G HN 1.294 nan 8.290 nan 0.000 0.519 168 T N -4.869 109.473 114.554 -0.354 0.000 2.888 168 T HA 0.593 4.943 4.350 0.000 0.000 0.288 168 T C 0.315 174.808 174.700 -0.344 0.000 1.063 168 T CA -0.481 61.441 62.100 -0.298 0.000 1.010 168 T CB 1.348 70.150 68.868 -0.110 0.000 1.214 168 T HN 0.282 nan 8.240 nan 0.000 0.533 169 W N 0.272 121.577 121.300 0.007 0.000 3.239 169 W HA 0.271 4.931 4.660 -0.000 0.000 0.368 169 W C 1.169 177.752 176.519 0.108 0.000 1.154 169 W CA -0.543 56.845 57.345 0.070 0.000 1.860 169 W CB 0.039 29.517 29.460 0.030 0.000 1.094 169 W HN 0.734 nan 8.180 nan 0.000 0.643 170 D N 1.154 121.676 120.400 0.203 0.000 2.133 170 D HA -0.280 4.361 4.640 0.000 0.000 0.192 170 D C 2.221 178.593 176.300 0.121 0.000 1.001 170 D CA 2.091 56.173 54.000 0.137 0.000 0.844 170 D CB -0.702 40.135 40.800 0.061 0.000 0.944 170 D HN 0.226 nan 8.370 nan 0.000 0.447 171 A N 0.133 123.006 122.820 0.088 0.000 2.032 171 A HA -0.218 4.103 4.320 0.000 0.000 0.221 171 A C 1.602 179.086 177.584 -0.166 0.000 1.165 171 A CA 1.253 53.251 52.037 -0.065 0.000 0.645 171 A CB -0.883 18.024 19.000 -0.154 0.000 0.807 171 A HN 0.331 nan 8.150 nan 0.000 0.453 172 Y N -0.276 120.093 120.300 0.115 0.000 2.468 172 Y HA 0.196 4.746 4.550 0.001 0.000 0.268 172 Y C 1.078 177.013 175.900 0.058 0.000 1.177 172 Y CA 0.031 58.190 58.100 0.099 0.000 1.265 172 Y CB 0.212 38.772 38.460 0.166 0.000 1.103 172 Y HN 0.181 nan 8.280 nan 0.000 0.522 173 K N 0.000 120.492 120.400 0.153 0.000 2.780 173 K HA 0.000 4.320 4.320 0.000 0.000 0.191 173 K CA 0.000 56.343 56.287 0.093 0.000 0.838 173 K CB 0.000 32.553 32.500 0.089 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543