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 2w0o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RELAEEKREG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TLDAMKAAIV DATA SEQUENCE LEKSLNQALL DLHALGSAQA DPHLCDFLES HFLDEEVKLI KKMGDHLTNI DATA SEQUENCE QRLVGSQAGL GEYLFERLTL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 3 Q N 3.277 123.065 119.800 -0.020 0.000 2.297 3 Q HA -0.089 4.249 4.340 -0.002 0.000 0.208 3 Q C 1.583 177.566 176.000 -0.029 0.000 0.981 3 Q CA 2.122 57.913 55.803 -0.021 0.000 0.876 3 Q CB -0.728 27.999 28.738 -0.020 0.000 0.921 3 Q HN 0.895 nan 8.270 nan 0.000 0.446 4 I N -2.597 117.949 120.570 -0.040 0.000 3.854 4 I HA 0.216 4.385 4.170 -0.002 0.000 0.312 4 I C 1.010 177.087 176.117 -0.066 0.000 1.273 4 I CA -0.641 60.624 61.300 -0.057 0.000 1.298 4 I CB 0.135 38.090 38.000 -0.075 0.000 1.071 4 I HN -0.081 nan 8.210 nan 0.000 0.428 5 R N 2.952 123.422 120.500 -0.050 0.000 2.484 5 R HA 0.157 4.496 4.340 -0.002 0.000 0.293 5 R C -0.481 175.809 176.300 -0.017 0.000 1.023 5 R CA 0.368 56.446 56.100 -0.036 0.000 1.037 5 R CB 0.376 30.682 30.300 0.011 0.000 0.951 5 R HN 0.501 nan 8.270 nan 0.000 0.418 6 Q N 3.706 123.497 119.800 -0.015 0.000 2.280 6 Q HA 0.081 4.419 4.340 -0.002 0.000 0.259 6 Q C -1.077 174.938 176.000 0.026 0.000 0.964 6 Q CA -0.543 55.259 55.803 -0.003 0.000 0.844 6 Q CB 1.179 29.901 28.738 -0.027 0.000 1.334 6 Q HN 0.803 nan 8.270 nan 0.000 0.423 7 N N 2.186 120.911 118.700 0.042 0.000 2.747 7 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 7 N C -2.147 173.435 175.510 0.118 0.000 1.107 7 N CA 1.002 54.084 53.050 0.054 0.000 0.707 7 N CB -0.957 37.554 38.487 0.040 0.000 1.054 7 N HN 0.584 nan 8.380 nan 0.000 0.555 8 Y N 0.736 121.008 120.300 -0.048 0.000 2.447 8 Y HA 0.471 5.020 4.550 -0.002 0.000 0.325 8 Y C 0.133 176.005 175.900 -0.048 0.000 0.976 8 Y CA -0.776 57.291 58.100 -0.055 0.000 1.280 8 Y CB 0.404 38.820 38.460 -0.073 0.000 1.104 8 Y HN 0.218 nan 8.280 nan 0.000 0.486 9 S N 1.541 117.074 115.700 -0.278 0.000 2.585 9 S HA 0.066 4.534 4.470 -0.002 0.000 0.273 9 S C 1.335 175.744 174.600 -0.319 0.000 1.339 9 S CA 0.058 58.119 58.200 -0.233 0.000 1.028 9 S CB 1.160 64.256 63.200 -0.174 0.000 0.906 9 S HN 0.800 nan 8.310 nan 0.000 0.528 10 T N -0.518 113.925 114.554 -0.184 0.000 2.833 10 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 10 T C 1.203 175.796 174.700 -0.177 0.000 1.054 10 T CA 1.463 63.466 62.100 -0.162 0.000 1.135 10 T CB -0.667 68.146 68.868 -0.092 0.000 0.869 10 T HN 0.691 nan 8.240 nan 0.000 0.466 11 E N 0.952 121.054 120.200 -0.164 0.000 2.077 11 E HA -0.003 4.345 4.350 -0.002 0.000 0.193 11 E C 2.390 178.884 176.600 -0.177 0.000 0.989 11 E CA 0.904 57.222 56.400 -0.136 0.000 0.800 11 E CB -0.622 29.017 29.700 -0.102 0.000 0.746 11 E HN 0.361 nan 8.360 nan 0.000 0.452 12 V N 1.002 120.753 119.914 -0.271 0.000 2.358 12 V HA -0.246 3.872 4.120 -0.002 0.000 0.246 12 V C 2.360 178.246 176.094 -0.348 0.000 1.047 12 V CA 1.966 64.079 62.300 -0.311 0.000 1.035 12 V CB -0.421 31.159 31.823 -0.405 0.000 0.658 12 V HN 0.321 nan 8.190 nan 0.000 0.452 13 E N 0.464 120.358 120.200 -0.510 0.000 2.070 13 E HA -0.286 4.063 4.350 -0.002 0.000 0.197 13 E C 2.193 178.713 176.600 -0.132 0.000 1.004 13 E CA 1.762 57.995 56.400 -0.279 0.000 0.805 13 E CB -0.236 29.335 29.700 -0.215 0.000 0.744 13 E HN 0.559 nan 8.360 nan 0.000 0.451 14 A N 1.056 123.797 122.820 -0.132 0.000 1.898 14 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 14 A C 2.402 179.945 177.584 -0.069 0.000 1.181 14 A CA 1.756 53.742 52.037 -0.085 0.000 0.620 14 A CB -0.747 18.209 19.000 -0.073 0.000 0.819 14 A HN 0.434 nan 8.150 nan 0.000 0.442 15 A N -0.558 122.217 122.820 -0.075 0.000 1.933 15 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 15 A C 2.214 179.777 177.584 -0.036 0.000 1.175 15 A CA 1.746 53.755 52.037 -0.047 0.000 0.628 15 A CB -0.866 18.104 19.000 -0.050 0.000 0.814 15 A HN 0.367 nan 8.150 nan 0.000 0.444 16 V N 0.975 120.858 119.914 -0.051 0.000 2.343 16 V HA -0.260 3.858 4.120 -0.002 0.000 0.247 16 V C 2.308 178.377 176.094 -0.042 0.000 1.051 16 V CA 2.108 64.384 62.300 -0.040 0.000 1.036 16 V CB -0.932 30.880 31.823 -0.019 0.000 0.654 16 V HN 0.556 nan 8.190 nan 0.000 0.451 17 N N 0.261 118.924 118.700 -0.062 0.000 2.104 17 N HA -0.159 4.580 4.740 -0.002 0.000 0.190 17 N C 1.973 177.462 175.510 -0.034 0.000 1.024 17 N CA 1.402 54.398 53.050 -0.089 0.000 0.853 17 N CB -0.347 38.068 38.487 -0.119 0.000 1.008 17 N HN 0.479 nan 8.380 nan 0.000 0.424 18 R N 0.121 120.615 120.500 -0.011 0.000 2.092 18 R HA -0.043 4.296 4.340 -0.002 0.000 0.231 18 R C 2.001 178.341 176.300 0.067 0.000 1.119 18 R CA 0.592 56.707 56.100 0.025 0.000 0.970 18 R CB -0.371 29.939 30.300 0.017 0.000 0.864 18 R HN 0.122 nan 8.270 nan 0.000 0.440 19 L N 0.635 121.897 121.223 0.066 0.000 2.093 19 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 19 L C 2.040 179.035 176.870 0.208 0.000 1.085 19 L CA 1.378 56.300 54.840 0.138 0.000 0.755 19 L CB -0.183 41.922 42.059 0.077 0.000 0.904 19 L HN -0.103 nan 8.230 nan 0.000 0.435 20 V N 0.135 120.118 119.914 0.115 0.000 2.343 20 V HA -0.317 3.802 4.120 -0.002 0.000 0.247 20 V C 2.499 178.726 176.094 0.221 0.000 1.051 20 V CA 2.053 64.445 62.300 0.154 0.000 1.036 20 V CB -0.895 30.974 31.823 0.076 0.000 0.654 20 V HN 0.631 nan 8.190 nan 0.000 0.451 21 N N 0.079 118.880 118.700 0.169 0.000 2.120 21 N HA -0.159 4.580 4.740 -0.002 0.000 0.188 21 N C 1.778 177.393 175.510 0.176 0.000 1.024 21 N CA 1.392 54.544 53.050 0.170 0.000 0.852 21 N CB -0.034 38.527 38.487 0.122 0.000 1.003 21 N HN 0.301 nan 8.380 nan 0.000 0.424 22 L N 0.389 121.719 121.223 0.179 0.000 2.046 22 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 22 L C 2.057 179.014 176.870 0.146 0.000 1.077 22 L CA 1.371 56.296 54.840 0.143 0.000 0.747 22 L CB -1.202 40.937 42.059 0.132 0.000 0.896 22 L HN 0.212 nan 8.230 nan 0.000 0.432 23 Y N -0.809 119.568 120.300 0.127 0.000 2.242 23 Y HA -0.171 4.378 4.550 -0.002 0.000 0.291 23 Y C 2.376 178.369 175.900 0.155 0.000 1.137 23 Y CA 1.147 59.342 58.100 0.158 0.000 1.181 23 Y CB -0.347 38.229 38.460 0.194 0.000 0.989 23 Y HN 0.058 nan 8.280 nan 0.000 0.527 24 L N -0.796 120.603 121.223 0.294 0.000 2.093 24 L HA -0.191 4.147 4.340 -0.002 0.000 0.208 24 L C 2.645 179.626 176.870 0.184 0.000 1.085 24 L CA 1.127 56.095 54.840 0.213 0.000 0.755 24 L CB -0.435 41.732 42.059 0.180 0.000 0.904 24 L HN 0.102 nan 8.230 nan 0.000 0.435 25 R N 0.337 120.939 120.500 0.171 0.000 2.081 25 R HA -0.170 4.168 4.340 -0.002 0.000 0.235 25 R C 2.309 178.676 176.300 0.111 0.000 1.131 25 R CA 1.457 57.659 56.100 0.171 0.000 0.960 25 R CB -0.182 30.193 30.300 0.125 0.000 0.856 25 R HN 0.349 nan 8.270 nan 0.000 0.436 26 A N -0.153 122.689 122.820 0.037 0.000 1.902 26 A HA -0.163 4.155 4.320 -0.002 0.000 0.217 26 A C 2.158 179.751 177.584 0.016 0.000 1.181 26 A CA 1.847 53.831 52.037 -0.089 0.000 0.623 26 A CB -0.745 18.189 19.000 -0.111 0.000 0.818 26 A HN 0.434 nan 8.150 nan 0.000 0.443 27 S N -1.906 113.904 115.700 0.182 0.000 2.370 27 S HA -0.208 4.261 4.470 -0.002 0.000 0.226 27 S C 1.948 176.718 174.600 0.285 0.000 1.033 27 S CA 1.716 60.075 58.200 0.265 0.000 1.011 27 S CB -0.530 62.808 63.200 0.229 0.000 0.852 27 S HN 0.602 nan 8.310 nan 0.000 0.457 28 Y N 2.382 122.733 120.300 0.084 0.000 2.181 28 Y HA -0.051 4.498 4.550 -0.002 0.000 0.288 28 Y C 2.691 178.622 175.900 0.051 0.000 1.146 28 Y CA 1.737 59.886 58.100 0.081 0.000 1.164 28 Y CB -1.237 37.265 38.460 0.070 0.000 0.982 28 Y HN 0.277 nan 8.280 nan 0.000 0.515 29 T N -0.150 114.416 114.554 0.021 0.000 2.684 29 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 29 T C 1.623 176.149 174.700 -0.290 0.000 1.036 29 T CA 1.916 63.894 62.100 -0.204 0.000 1.148 29 T CB -0.595 68.060 68.868 -0.354 0.000 0.863 29 T HN 0.303 nan 8.240 nan 0.000 0.436 30 Y N 0.801 121.048 120.300 -0.089 0.000 2.293 30 Y HA 0.063 4.612 4.550 -0.002 0.000 0.291 30 Y C 2.106 178.016 175.900 0.015 0.000 1.137 30 Y CA -0.154 57.887 58.100 -0.099 0.000 1.202 30 Y CB -0.821 37.644 38.460 0.010 0.000 0.990 30 Y HN 0.115 nan 8.280 nan 0.000 0.537 31 L N -0.807 120.584 121.223 0.280 0.000 2.017 31 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 31 L C 2.595 179.682 176.870 0.362 0.000 1.073 31 L CA 2.153 57.206 54.840 0.355 0.000 0.745 31 L CB -1.108 41.203 42.059 0.420 0.000 0.894 31 L HN 0.179 nan 8.230 nan 0.000 0.432 32 S N -1.023 114.810 115.700 0.222 0.000 2.368 32 S HA -0.160 4.309 4.470 -0.002 0.000 0.225 32 S C 2.079 176.790 174.600 0.186 0.000 1.030 32 S CA 1.532 59.883 58.200 0.253 0.000 0.999 32 S CB -0.437 62.911 63.200 0.246 0.000 0.844 32 S HN 0.475 nan 8.310 nan 0.000 0.459 33 L N 0.909 121.979 121.223 -0.255 0.000 2.012 33 L HA -0.034 4.304 4.340 -0.002 0.000 0.210 33 L C 2.826 179.814 176.870 0.196 0.000 1.073 33 L CA 1.366 55.912 54.840 -0.490 0.000 0.748 33 L CB -1.029 40.388 42.059 -1.069 0.000 0.891 33 L HN 0.505 nan 8.230 nan 0.000 0.431 34 G N -0.619 108.317 108.800 0.226 0.000 2.446 34 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 34 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 34 G C 1.344 176.295 174.900 0.086 0.000 1.168 34 G CA 0.654 45.880 45.100 0.210 0.000 0.771 34 G HN 0.227 nan 8.290 nan 0.000 0.551 35 F N -0.711 119.387 119.950 0.247 0.000 2.325 35 F HA 0.101 4.626 4.527 -0.002 0.000 0.299 35 F C 2.244 178.161 175.800 0.194 0.000 1.090 35 F CA 0.523 58.641 58.000 0.198 0.000 1.392 35 F CB -0.395 38.704 39.000 0.165 0.000 1.053 35 F HN 0.237 nan 8.300 nan 0.000 0.521 36 Y N -0.424 120.018 120.300 0.237 0.000 2.181 36 Y HA -0.247 4.302 4.550 -0.002 0.000 0.288 36 Y C 1.807 177.666 175.900 -0.067 0.000 1.146 36 Y CA 1.525 59.672 58.100 0.078 0.000 1.164 36 Y CB -0.823 37.699 38.460 0.104 0.000 0.982 36 Y HN -0.006 nan 8.280 nan 0.000 0.515 37 F N 0.155 120.171 119.950 0.109 0.000 2.699 37 F HA -0.019 4.507 4.527 -0.002 0.000 0.298 37 F C 1.819 177.580 175.800 -0.066 0.000 1.154 37 F CA 1.402 59.393 58.000 -0.014 0.000 1.457 37 F CB -0.326 38.768 39.000 0.156 0.000 1.106 37 F HN 0.158 nan 8.300 nan 0.000 0.585 38 D N -0.268 120.176 120.400 0.074 0.000 2.350 38 D HA 0.004 4.643 4.640 -0.002 0.000 0.213 38 D C 0.733 177.052 176.300 0.030 0.000 1.031 38 D CA 0.082 54.106 54.000 0.041 0.000 0.861 38 D CB 0.176 41.004 40.800 0.048 0.000 0.926 38 D HN 0.015 nan 8.370 nan 0.000 0.520 39 R N 1.007 121.484 120.500 -0.039 0.000 2.640 39 R HA 0.010 4.349 4.340 -0.002 0.000 0.270 39 R C 1.414 177.684 176.300 -0.051 0.000 1.024 39 R CA 0.652 56.718 56.100 -0.056 0.000 1.085 39 R CB 0.450 30.651 30.300 -0.164 0.000 0.963 39 R HN 0.327 nan 8.270 nan 0.000 0.426 40 D N 1.976 122.365 120.400 -0.018 0.000 2.263 40 D HA -0.179 4.460 4.640 -0.002 0.000 0.208 40 D C 0.330 176.615 176.300 -0.025 0.000 0.971 40 D CA 1.139 55.132 54.000 -0.010 0.000 0.867 40 D CB 0.025 40.827 40.800 0.003 0.000 0.929 40 D HN 0.611 nan 8.370 nan 0.000 0.492 41 D N 0.265 120.635 120.400 -0.050 0.000 2.342 41 D HA 0.016 4.655 4.640 -0.002 0.000 0.221 41 D C 1.522 177.771 176.300 -0.084 0.000 1.101 41 D CA -0.195 53.775 54.000 -0.050 0.000 0.837 41 D CB 0.635 41.412 40.800 -0.039 0.000 0.938 41 D HN 0.259 nan 8.370 nan 0.000 0.508 42 V N 0.014 119.852 119.914 -0.126 0.000 3.134 42 V HA 0.431 4.550 4.120 -0.002 0.000 0.222 42 V C 0.918 177.005 176.094 -0.013 0.000 1.247 42 V CA 0.303 62.510 62.300 -0.155 0.000 1.281 42 V CB -0.537 30.979 31.823 -0.510 0.000 1.169 42 V HN 0.309 nan 8.190 nan 0.000 0.512 43 A N 0.891 123.707 122.820 -0.007 0.000 2.648 43 A HA -0.184 4.135 4.320 -0.002 0.000 0.297 43 A C -0.191 177.444 177.584 0.086 0.000 1.467 43 A CA 0.776 52.836 52.037 0.038 0.000 0.731 43 A CB -2.071 16.948 19.000 0.031 0.000 1.085 43 A HN 0.478 nan 8.150 nan 0.000 0.437 44 L N 0.062 121.363 121.223 0.129 0.000 2.408 44 L HA 0.317 4.655 4.340 -0.002 0.000 0.257 44 L C 1.324 178.188 176.870 -0.011 0.000 1.053 44 L CA 0.037 54.938 54.840 0.100 0.000 0.922 44 L CB 1.121 43.295 42.059 0.192 0.000 1.261 44 L HN 0.678 nan 8.230 nan 0.000 0.458 45 E N 2.179 122.324 120.200 -0.092 0.000 2.085 45 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 45 E C 1.921 178.298 176.600 -0.372 0.000 0.994 45 E CA 1.636 57.879 56.400 -0.261 0.000 0.801 45 E CB 0.217 29.782 29.700 -0.225 0.000 0.743 45 E HN 0.816 nan 8.360 nan 0.000 0.453 46 G N 0.095 108.760 108.800 -0.226 0.000 2.422 46 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 46 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 46 G C 1.590 176.363 174.900 -0.210 0.000 1.140 46 G CA 0.888 45.874 45.100 -0.189 0.000 0.775 46 G HN 0.230 nan 8.290 nan 0.000 0.545 47 V N 0.303 120.063 119.914 -0.256 0.000 2.379 47 V HA -0.173 3.946 4.120 -0.002 0.000 0.245 47 V C 2.931 178.923 176.094 -0.170 0.000 1.044 47 V CA 1.462 63.537 62.300 -0.375 0.000 1.036 47 V CB -0.709 30.702 31.823 -0.685 0.000 0.664 47 V HN 0.580 nan 8.190 nan 0.000 0.453 48 C N 0.267 119.537 119.300 -0.050 0.000 2.413 48 C HA -0.227 4.232 4.460 -0.002 0.000 0.276 48 C C 2.819 177.820 174.990 0.018 0.000 1.236 48 C CA 1.498 60.545 59.018 0.047 0.000 1.735 48 C CB -1.256 26.433 27.740 -0.084 0.000 2.031 48 C HN 0.673 nan 8.230 nan 0.000 0.474 49 H N -1.024 118.027 119.070 -0.033 0.000 2.389 49 H HA -0.058 4.497 4.556 -0.002 0.000 0.299 49 H C 1.990 177.274 175.328 -0.074 0.000 1.081 49 H CA 1.871 57.885 56.048 -0.057 0.000 1.345 49 H CB -1.061 28.663 29.762 -0.062 0.000 1.393 49 H HN 0.668 nan 8.280 nan 0.000 0.520 50 F N 0.808 120.658 119.950 -0.167 0.000 2.095 50 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 50 F C 1.889 177.477 175.800 -0.353 0.000 1.104 50 F CA 1.267 59.061 58.000 -0.343 0.000 1.232 50 F CB -0.497 38.144 39.000 -0.599 0.000 0.987 50 F HN -0.058 nan 8.300 nan 0.000 0.475 51 F N 0.455 120.365 119.950 -0.067 0.000 2.234 51 F HA 0.032 4.558 4.527 -0.002 0.000 0.296 51 F C 2.474 178.172 175.800 -0.171 0.000 1.089 51 F CA 1.018 58.903 58.000 -0.191 0.000 1.343 51 F CB -0.960 38.075 39.000 0.059 0.000 1.040 51 F HN -0.171 nan 8.300 nan 0.000 0.498 52 R N 0.242 120.791 120.500 0.082 0.000 2.081 52 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 52 R C 2.024 178.307 176.300 -0.029 0.000 1.131 52 R CA 1.321 57.444 56.100 0.039 0.000 0.960 52 R CB -0.427 29.885 30.300 0.020 0.000 0.856 52 R HN 0.218 nan 8.270 nan 0.000 0.436 53 E N 0.960 121.094 120.200 -0.109 0.000 2.077 53 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 53 E C 2.140 178.606 176.600 -0.223 0.000 0.989 53 E CA 0.967 57.272 56.400 -0.157 0.000 0.800 53 E CB -0.185 29.401 29.700 -0.190 0.000 0.746 53 E HN 0.353 nan 8.360 nan 0.000 0.452 54 L N 0.370 121.354 121.223 -0.399 0.000 2.083 54 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 54 L C 2.500 179.235 176.870 -0.225 0.000 1.083 54 L CA 0.987 55.512 54.840 -0.525 0.000 0.752 54 L CB -0.509 40.838 42.059 -1.187 0.000 0.899 54 L HN 0.058 nan 8.230 nan 0.000 0.433 55 A N -0.056 122.742 122.820 -0.037 0.000 1.908 55 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 55 A C 2.277 179.932 177.584 0.120 0.000 1.181 55 A CA 2.010 54.153 52.037 0.177 0.000 0.627 55 A CB -0.500 18.630 19.000 0.217 0.000 0.818 55 A HN 0.499 nan 8.150 nan 0.000 0.445 56 E N -0.519 119.711 120.200 0.050 0.000 2.072 56 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 56 E C 1.796 178.421 176.600 0.041 0.000 0.985 56 E CA 1.172 57.598 56.400 0.043 0.000 0.801 56 E CB -0.089 29.615 29.700 0.006 0.000 0.750 56 E HN 0.507 nan 8.360 nan 0.000 0.452 57 E N 0.809 121.010 120.200 0.002 0.000 2.085 57 E HA -0.178 4.170 4.350 -0.002 0.000 0.194 57 E C 1.981 178.653 176.600 0.121 0.000 0.994 57 E CA 0.909 57.318 56.400 0.015 0.000 0.801 57 E CB -0.084 29.587 29.700 -0.049 0.000 0.743 57 E HN 0.175 nan 8.360 nan 0.000 0.453 58 K N 0.529 121.036 120.400 0.179 0.000 2.103 58 K HA -0.071 4.247 4.320 -0.002 0.000 0.204 58 K C 2.136 178.943 176.600 0.344 0.000 1.052 58 K CA 0.596 57.083 56.287 0.333 0.000 0.945 58 K CB -0.325 32.354 32.500 0.299 0.000 0.722 58 K HN 0.086 nan 8.250 nan 0.000 0.443 59 R N 1.650 122.284 120.500 0.223 0.000 2.081 59 R HA -0.127 4.212 4.340 -0.002 0.000 0.235 59 R C 1.825 178.218 176.300 0.155 0.000 1.131 59 R CA 1.547 57.757 56.100 0.183 0.000 0.960 59 R CB 0.020 30.397 30.300 0.129 0.000 0.856 59 R HN 0.249 nan 8.270 nan 0.000 0.436 60 E N -0.894 119.375 120.200 0.116 0.000 2.118 60 E HA -0.147 4.202 4.350 -0.002 0.000 0.195 60 E C 1.873 178.518 176.600 0.074 0.000 0.992 60 E CA 1.131 57.572 56.400 0.068 0.000 0.804 60 E CB -0.206 29.506 29.700 0.019 0.000 0.741 60 E HN 0.589 nan 8.360 nan 0.000 0.458 61 G N 1.215 110.088 108.800 0.122 0.000 2.421 61 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.216 61 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.216 61 G C 1.704 176.663 174.900 0.098 0.000 1.171 61 G CA 0.873 46.028 45.100 0.092 0.000 0.775 61 G HN 0.355 nan 8.290 nan 0.000 0.543 62 A N 0.978 123.884 122.820 0.144 0.000 1.908 62 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 62 A C 2.171 179.846 177.584 0.152 0.000 1.181 62 A CA 2.070 54.198 52.037 0.152 0.000 0.627 62 A CB -0.452 18.694 19.000 0.242 0.000 0.818 62 A HN 0.470 nan 8.150 nan 0.000 0.445 63 E N -1.065 119.221 120.200 0.144 0.000 2.106 63 E HA -0.176 4.173 4.350 -0.002 0.000 0.192 63 E C 2.275 178.954 176.600 0.132 0.000 0.984 63 E CA 1.105 57.581 56.400 0.126 0.000 0.806 63 E CB -0.131 29.624 29.700 0.092 0.000 0.750 63 E HN 0.624 nan 8.360 nan 0.000 0.458 64 R N 0.767 121.364 120.500 0.161 0.000 2.075 64 R HA -0.095 4.243 4.340 -0.002 0.000 0.232 64 R C 2.224 178.748 176.300 0.374 0.000 1.126 64 R CA 0.824 57.067 56.100 0.239 0.000 0.963 64 R CB -0.109 30.317 30.300 0.211 0.000 0.858 64 R HN 0.132 nan 8.270 nan 0.000 0.435 65 L N 0.536 121.960 121.223 0.335 0.000 2.046 65 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 65 L C 2.346 179.241 176.870 0.041 0.000 1.077 65 L CA 1.224 56.166 54.840 0.170 0.000 0.747 65 L CB -0.342 41.728 42.059 0.018 0.000 0.896 65 L HN 0.260 nan 8.230 nan 0.000 0.432 66 L N -0.369 120.897 121.223 0.072 0.000 2.056 66 L HA -0.223 4.116 4.340 -0.002 0.000 0.207 66 L C 2.693 179.575 176.870 0.020 0.000 1.078 66 L CA 1.259 56.125 54.840 0.044 0.000 0.749 66 L CB -0.455 41.676 42.059 0.120 0.000 0.901 66 L HN 0.239 nan 8.230 nan 0.000 0.433 67 K N 0.002 120.430 120.400 0.047 0.000 2.057 67 K HA -0.234 4.085 4.320 -0.002 0.000 0.207 67 K C 2.281 178.860 176.600 -0.036 0.000 1.049 67 K CA 1.369 57.670 56.287 0.024 0.000 0.931 67 K CB -0.069 32.466 32.500 0.058 0.000 0.714 67 K HN 0.143 nan 8.250 nan 0.000 0.440 68 M N 1.140 120.694 119.600 -0.076 0.000 2.132 68 M HA -0.198 4.280 4.480 -0.002 0.000 0.263 68 M C 2.122 178.248 176.300 -0.290 0.000 1.065 68 M CA 1.789 56.931 55.300 -0.265 0.000 1.122 68 M CB -0.414 31.736 32.600 -0.750 0.000 1.365 68 M HN 0.212 nan 8.290 nan 0.000 0.411 69 Q N 1.048 120.726 119.800 -0.203 0.000 2.045 69 Q HA -0.202 4.137 4.340 -0.002 0.000 0.206 69 Q C 1.602 177.488 176.000 -0.190 0.000 0.991 69 Q CA 2.477 58.183 55.803 -0.161 0.000 0.851 69 Q CB -0.339 28.355 28.738 -0.074 0.000 0.911 69 Q HN 0.517 nan 8.270 nan 0.000 0.418 70 N N -0.256 118.367 118.700 -0.128 0.000 2.188 70 N HA -0.126 4.613 4.740 -0.002 0.000 0.184 70 N C 1.610 177.029 175.510 -0.152 0.000 1.018 70 N CA 1.263 54.248 53.050 -0.110 0.000 0.858 70 N CB -0.153 38.301 38.487 -0.055 0.000 0.989 70 N HN 0.429 nan 8.380 nan 0.000 0.426 71 Q N -0.052 119.645 119.800 -0.172 0.000 2.181 71 Q HA -0.007 4.331 4.340 -0.002 0.000 0.205 71 Q C 1.274 177.098 176.000 -0.293 0.000 0.980 71 Q CA 0.949 56.638 55.803 -0.189 0.000 0.862 71 Q CB 0.123 28.766 28.738 -0.158 0.000 0.905 71 Q HN 0.191 nan 8.270 nan 0.000 0.429 72 R N -1.056 119.177 120.500 -0.446 0.000 2.297 72 R HA 0.084 4.423 4.340 -0.002 0.000 0.197 72 R C 1.118 177.134 176.300 -0.473 0.000 0.943 72 R CA 0.816 56.523 56.100 -0.654 0.000 1.038 72 R CB 0.519 30.002 30.300 -1.361 0.000 0.957 72 R HN 0.431 nan 8.270 nan 0.000 0.484 73 G N 0.132 108.757 108.800 -0.291 0.000 2.157 73 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.248 73 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.248 73 G C 0.515 175.382 174.900 -0.055 0.000 0.979 73 G CA 0.094 45.109 45.100 -0.142 0.000 0.650 73 G HN 0.594 nan 8.290 nan 0.000 0.529 74 G N -0.860 107.909 108.800 -0.052 0.000 2.580 74 G HA2 0.583 4.542 3.960 -0.002 0.000 0.278 74 G HA3 0.583 4.542 3.960 -0.002 0.000 0.278 74 G C -0.147 174.764 174.900 0.019 0.000 1.212 74 G CA -0.636 44.536 45.100 0.121 0.000 0.939 74 G HN 0.309 nan 8.290 nan 0.000 0.513 75 R N -0.112 120.396 120.500 0.013 0.000 2.439 75 R HA 0.492 4.831 4.340 -0.002 0.000 0.310 75 R C 0.025 176.278 176.300 -0.077 0.000 0.955 75 R CA -0.719 55.365 56.100 -0.027 0.000 0.853 75 R CB 1.353 31.643 30.300 -0.018 0.000 1.171 75 R HN 0.648 nan 8.270 nan 0.000 0.449 76 A N 4.658 127.407 122.820 -0.118 0.000 2.520 76 A HA 0.327 4.645 4.320 -0.002 0.000 0.245 76 A C -0.117 177.263 177.584 -0.339 0.000 1.072 76 A CA 0.199 52.061 52.037 -0.291 0.000 0.761 76 A CB 0.181 18.989 19.000 -0.320 0.000 1.004 76 A HN 0.633 nan 8.150 nan 0.000 0.499 77 L N 2.616 123.569 121.223 -0.451 0.000 2.406 77 L HA 0.490 4.829 4.340 -0.002 0.000 0.272 77 L C -1.255 175.363 176.870 -0.420 0.000 0.980 77 L CA -0.346 54.312 54.840 -0.302 0.000 0.831 77 L CB 1.691 43.670 42.059 -0.133 0.000 1.253 77 L HN 0.675 nan 8.230 nan 0.000 0.406 78 F N 1.744 121.706 119.950 0.019 0.000 2.422 78 F HA 0.521 5.046 4.527 -0.002 0.000 0.333 78 F C 0.484 176.297 175.800 0.021 0.000 1.095 78 F CA -0.475 57.538 58.000 0.022 0.000 1.038 78 F CB 1.443 40.454 39.000 0.018 0.000 1.156 78 F HN 0.368 nan 8.300 nan 0.000 0.483 79 Q N 1.013 120.939 119.800 0.209 0.000 2.378 79 Q HA 0.296 4.634 4.340 -0.002 0.000 0.276 79 Q C -0.963 175.111 176.000 0.122 0.000 1.083 79 Q CA -0.974 54.907 55.803 0.129 0.000 0.856 79 Q CB 1.431 30.221 28.738 0.086 0.000 1.383 79 Q HN 0.522 nan 8.270 nan 0.000 0.458 80 D N 0.964 121.416 120.400 0.086 0.000 2.443 80 D HA 0.045 4.684 4.640 -0.002 0.000 0.234 80 D C -0.107 176.246 176.300 0.088 0.000 1.172 80 D CA 0.518 54.562 54.000 0.074 0.000 0.878 80 D CB 0.696 41.533 40.800 0.062 0.000 1.204 80 D HN 0.220 nan 8.370 nan 0.000 0.453 81 L N 2.249 123.523 121.223 0.084 0.000 2.262 81 L HA 0.136 4.475 4.340 -0.002 0.000 0.288 81 L C 0.889 177.863 176.870 0.172 0.000 1.035 81 L CA -0.490 54.421 54.840 0.117 0.000 0.820 81 L CB 0.827 42.926 42.059 0.068 0.000 1.204 81 L HN 0.145 nan 8.230 nan 0.000 0.424 82 Q N 3.646 123.539 119.800 0.154 0.000 2.315 82 Q HA -0.004 4.335 4.340 -0.002 0.000 0.289 82 Q C 0.095 176.207 176.000 0.187 0.000 1.044 82 Q CA 0.308 56.193 55.803 0.136 0.000 0.920 82 Q CB 0.977 29.768 28.738 0.088 0.000 1.214 82 Q HN 0.481 nan 8.270 nan 0.000 0.392 83 K N 3.017 123.494 120.400 0.129 0.000 2.440 83 K HA 0.169 4.487 4.320 -0.002 0.000 0.270 83 K C -2.448 174.102 176.600 -0.084 0.000 0.980 83 K CA -1.149 55.132 56.287 -0.010 0.000 0.953 83 K CB -0.170 32.312 32.500 -0.030 0.000 0.925 83 K HN 0.167 nan 8.250 nan 0.000 0.497 84 P HA -0.074 nan 4.420 nan 0.000 0.270 84 P C 0.272 177.548 177.300 -0.041 0.000 1.227 84 P CA -0.211 62.862 63.100 -0.044 0.000 0.788 84 P CB 0.756 32.492 31.700 0.060 0.000 0.926 85 S N -0.656 115.051 115.700 0.013 0.000 2.481 85 S HA -0.044 4.425 4.470 -0.002 0.000 0.231 85 S C 0.580 175.006 174.600 -0.291 0.000 0.996 85 S CA 0.645 58.791 58.200 -0.090 0.000 0.942 85 S CB -0.320 62.868 63.200 -0.021 0.000 0.768 85 S HN 0.393 nan 8.310 nan 0.000 0.520 86 Q N 0.091 119.530 119.800 -0.601 0.000 2.423 86 Q HA 0.410 4.749 4.340 -0.002 0.000 0.278 86 Q C -0.683 174.793 176.000 -0.874 0.000 1.097 86 Q CA -0.570 54.665 55.803 -0.947 0.000 0.809 86 Q CB 1.909 29.660 28.738 -1.645 0.000 1.391 86 Q HN 0.138 nan 8.270 nan 0.000 0.428 87 D N 0.456 120.467 120.400 -0.647 0.000 2.338 87 D HA 0.062 4.701 4.640 -0.002 0.000 0.208 87 D C -0.398 175.603 176.300 -0.498 0.000 0.997 87 D CA 0.854 54.599 54.000 -0.424 0.000 0.880 87 D CB 1.012 41.672 40.800 -0.233 0.000 0.980 87 D HN 0.427 nan 8.370 nan 0.000 0.509 88 E N -0.999 118.770 120.200 -0.717 0.000 2.266 88 E HA 0.291 4.640 4.350 -0.002 0.000 0.268 88 E C -0.483 175.441 176.600 -1.127 0.000 0.879 88 E CA -0.609 55.353 56.400 -0.731 0.000 0.762 88 E CB 1.888 31.416 29.700 -0.286 0.000 1.199 88 E HN 0.015 nan 8.360 nan 0.000 0.422 89 W N 1.540 122.006 121.300 -1.390 0.000 2.862 89 W HA 0.333 4.992 4.660 -0.002 0.000 0.376 89 W C 0.978 177.228 176.519 -0.449 0.000 1.028 89 W CA 0.303 57.141 57.345 -0.846 0.000 1.757 89 W CB 1.072 30.053 29.460 -0.798 0.000 1.128 89 W HN 0.956 nan 8.180 nan 0.000 0.566 90 G N 1.042 109.735 108.800 -0.179 0.000 2.512 90 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.254 90 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.254 90 G C 0.357 175.437 174.900 0.300 0.000 1.199 90 G CA 0.095 45.260 45.100 0.108 0.000 0.941 90 G HN 0.236 nan 8.290 nan 0.000 0.569 91 T N -2.797 111.924 114.554 0.278 0.000 2.788 91 T HA 0.560 4.909 4.350 -0.002 0.000 0.280 91 T C 1.642 176.636 174.700 0.490 0.000 0.984 91 T CA 1.027 63.334 62.100 0.344 0.000 0.972 91 T CB 0.998 69.988 68.868 0.202 0.000 1.039 91 T HN 1.034 nan 8.240 nan 0.000 0.530 92 T N 0.810 115.622 114.554 0.430 0.000 2.759 92 T HA -0.100 4.249 4.350 -0.002 0.000 0.269 92 T C 1.800 176.595 174.700 0.158 0.000 1.042 92 T CA 1.269 63.526 62.100 0.261 0.000 1.140 92 T CB -0.462 68.433 68.868 0.046 0.000 0.864 92 T HN 0.467 nan 8.240 nan 0.000 0.455 93 L N 1.794 123.073 121.223 0.093 0.000 2.017 93 L HA -0.088 4.250 4.340 -0.002 0.000 0.208 93 L C 1.879 178.817 176.870 0.114 0.000 1.073 93 L CA 1.887 56.752 54.840 0.041 0.000 0.745 93 L CB -0.829 41.237 42.059 0.010 0.000 0.894 93 L HN 0.091 nan 8.230 nan 0.000 0.432 94 D N -0.073 120.424 120.400 0.162 0.000 2.123 94 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 94 D C 2.145 178.581 176.300 0.227 0.000 0.992 94 D CA 1.620 55.723 54.000 0.171 0.000 0.833 94 D CB -0.167 40.735 40.800 0.170 0.000 0.954 94 D HN 0.521 nan 8.370 nan 0.000 0.455 95 A N 0.630 123.643 122.820 0.321 0.000 1.898 95 A HA -0.143 4.175 4.320 -0.002 0.000 0.216 95 A C 2.157 179.927 177.584 0.309 0.000 1.181 95 A CA 1.491 53.718 52.037 0.317 0.000 0.620 95 A CB -0.456 18.863 19.000 0.532 0.000 0.819 95 A HN 0.134 nan 8.150 nan 0.000 0.442 96 M N -0.106 119.689 119.600 0.325 0.000 2.175 96 M HA -0.053 4.426 4.480 -0.002 0.000 0.264 96 M C 1.795 178.220 176.300 0.209 0.000 1.063 96 M CA 1.653 57.131 55.300 0.296 0.000 1.119 96 M CB -0.358 32.319 32.600 0.128 0.000 1.377 96 M HN 0.367 nan 8.290 nan 0.000 0.415 97 K N -0.606 119.884 120.400 0.151 0.000 2.057 97 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 97 K C 1.973 178.647 176.600 0.124 0.000 1.049 97 K CA 1.439 57.795 56.287 0.116 0.000 0.931 97 K CB -0.418 32.136 32.500 0.090 0.000 0.714 97 K HN 0.423 nan 8.250 nan 0.000 0.440 98 A N 1.393 124.297 122.820 0.140 0.000 1.933 98 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 98 A C 2.333 179.965 177.584 0.081 0.000 1.175 98 A CA 1.781 53.889 52.037 0.117 0.000 0.628 98 A CB -0.607 18.498 19.000 0.175 0.000 0.814 98 A HN 0.340 nan 8.150 nan 0.000 0.444 99 A N -0.035 122.875 122.820 0.150 0.000 1.898 99 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 99 A C 2.092 179.808 177.584 0.220 0.000 1.181 99 A CA 1.464 53.655 52.037 0.257 0.000 0.620 99 A CB -0.559 18.799 19.000 0.596 0.000 0.819 99 A HN 0.486 nan 8.150 nan 0.000 0.442 100 I N -0.456 120.226 120.570 0.186 0.000 2.315 100 I HA -0.193 3.975 4.170 -0.002 0.000 0.248 100 I C 2.307 178.480 176.117 0.093 0.000 1.117 100 I CA 0.854 62.236 61.300 0.136 0.000 1.404 100 I CB -0.274 37.793 38.000 0.111 0.000 1.071 100 I HN 0.140 nan 8.210 nan 0.000 0.419 101 V N 0.821 120.782 119.914 0.078 0.000 2.287 101 V HA -0.295 3.823 4.120 -0.002 0.000 0.248 101 V C 2.424 178.540 176.094 0.036 0.000 1.053 101 V CA 1.842 64.173 62.300 0.052 0.000 1.027 101 V CB -0.581 31.271 31.823 0.049 0.000 0.646 101 V HN 0.372 nan 8.190 nan 0.000 0.447 102 L N 0.218 121.456 121.223 0.025 0.000 2.017 102 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 102 L C 2.490 179.364 176.870 0.007 0.000 1.073 102 L CA 1.977 56.805 54.840 -0.019 0.000 0.745 102 L CB -0.883 41.108 42.059 -0.114 0.000 0.894 102 L HN 0.295 nan 8.230 nan 0.000 0.432 103 E N 0.042 120.281 120.200 0.065 0.000 2.106 103 E HA -0.209 4.140 4.350 -0.002 0.000 0.192 103 E C 2.172 178.801 176.600 0.048 0.000 0.984 103 E CA 1.104 57.545 56.400 0.068 0.000 0.806 103 E CB -0.202 29.565 29.700 0.112 0.000 0.750 103 E HN 0.575 nan 8.360 nan 0.000 0.458 104 K N 0.947 121.377 120.400 0.050 0.000 2.103 104 K HA -0.116 4.202 4.320 -0.002 0.000 0.207 104 K C 2.389 179.009 176.600 0.034 0.000 1.048 104 K CA 1.587 57.899 56.287 0.042 0.000 0.930 104 K CB -0.183 32.341 32.500 0.040 0.000 0.716 104 K HN 0.096 nan 8.250 nan 0.000 0.444 105 S N 1.185 116.899 115.700 0.023 0.000 2.383 105 S HA -0.089 4.380 4.470 -0.002 0.000 0.227 105 S C 2.031 176.642 174.600 0.017 0.000 1.026 105 S CA 0.768 58.979 58.200 0.018 0.000 0.981 105 S CB -0.482 62.723 63.200 0.008 0.000 0.818 105 S HN 0.187 nan 8.310 nan 0.000 0.472 106 L N 1.483 122.703 121.223 -0.005 0.000 2.056 106 L HA -0.060 4.278 4.340 -0.002 0.000 0.207 106 L C 2.891 179.805 176.870 0.074 0.000 1.078 106 L CA 1.567 56.399 54.840 -0.014 0.000 0.749 106 L CB -0.881 41.080 42.059 -0.163 0.000 0.901 106 L HN 0.362 nan 8.230 nan 0.000 0.433 107 N N 0.066 118.810 118.700 0.072 0.000 2.120 107 N HA -0.254 4.484 4.740 -0.002 0.000 0.188 107 N C 1.876 177.433 175.510 0.077 0.000 1.024 107 N CA 1.332 54.436 53.050 0.091 0.000 0.852 107 N CB -0.029 38.500 38.487 0.071 0.000 1.003 107 N HN 0.152 nan 8.380 nan 0.000 0.424 108 Q N 0.047 119.882 119.800 0.058 0.000 2.124 108 Q HA 0.096 4.435 4.340 -0.002 0.000 0.202 108 Q C 1.821 177.857 176.000 0.061 0.000 0.977 108 Q CA 1.819 57.653 55.803 0.051 0.000 0.850 108 Q CB -0.645 28.117 28.738 0.039 0.000 0.901 108 Q HN 0.427 nan 8.270 nan 0.000 0.429 109 A N -0.113 122.749 122.820 0.070 0.000 1.930 109 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 109 A C 2.075 179.715 177.584 0.095 0.000 1.175 109 A CA 1.259 53.344 52.037 0.079 0.000 0.627 109 A CB -0.683 18.372 19.000 0.091 0.000 0.815 109 A HN 0.441 nan 8.150 nan 0.000 0.443 110 L N -0.654 120.642 121.223 0.121 0.000 2.046 110 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 110 L C 2.559 179.500 176.870 0.117 0.000 1.077 110 L CA 1.134 56.046 54.840 0.120 0.000 0.747 110 L CB -0.590 41.564 42.059 0.158 0.000 0.896 110 L HN 0.368 nan 8.230 nan 0.000 0.432 111 L N -0.521 120.759 121.223 0.095 0.000 2.046 111 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 111 L C 2.278 179.208 176.870 0.100 0.000 1.077 111 L CA 1.091 55.981 54.840 0.083 0.000 0.747 111 L CB -0.675 41.412 42.059 0.046 0.000 0.896 111 L HN 0.287 nan 8.230 nan 0.000 0.432 112 D N -0.003 120.443 120.400 0.076 0.000 2.117 112 D HA -0.186 4.452 4.640 -0.002 0.000 0.197 112 D C 2.051 178.388 176.300 0.063 0.000 0.987 112 D CA 1.090 55.127 54.000 0.061 0.000 0.829 112 D CB -0.147 40.680 40.800 0.045 0.000 0.961 112 D HN 0.139 nan 8.370 nan 0.000 0.460 113 L N 0.418 121.682 121.223 0.070 0.000 2.093 113 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 113 L C 2.149 179.054 176.870 0.058 0.000 1.085 113 L CA 1.690 56.557 54.840 0.046 0.000 0.755 113 L CB -0.674 41.407 42.059 0.037 0.000 0.904 113 L HN 0.125 nan 8.230 nan 0.000 0.435 114 H N -0.215 118.870 119.070 0.025 0.000 2.353 114 H HA -0.115 4.440 4.556 -0.002 0.000 0.300 114 H C 1.942 177.283 175.328 0.022 0.000 1.090 114 H CA 1.642 57.708 56.048 0.030 0.000 1.327 114 H CB 0.189 29.971 29.762 0.034 0.000 1.383 114 H HN 0.455 nan 8.280 nan 0.000 0.508 115 A N 1.031 123.949 122.820 0.165 0.000 1.902 115 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 115 A C 2.573 180.174 177.584 0.027 0.000 1.181 115 A CA 1.385 53.483 52.037 0.102 0.000 0.623 115 A CB -0.805 18.243 19.000 0.080 0.000 0.818 115 A HN 0.416 nan 8.150 nan 0.000 0.443 116 L N 0.147 121.374 121.223 0.008 0.000 2.017 116 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 116 L C 2.414 179.254 176.870 -0.050 0.000 1.073 116 L CA 2.402 57.228 54.840 -0.023 0.000 0.745 116 L CB -1.146 40.896 42.059 -0.029 0.000 0.894 116 L HN 0.295 nan 8.230 nan 0.000 0.432 117 G N -1.616 107.138 108.800 -0.076 0.000 2.476 117 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.218 117 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.218 117 G C 1.727 176.565 174.900 -0.103 0.000 1.164 117 G CA 1.065 46.102 45.100 -0.106 0.000 0.768 117 G HN 0.491 nan 8.290 nan 0.000 0.560 118 S N 0.686 116.316 115.700 -0.117 0.000 2.368 118 S HA 0.030 4.498 4.470 -0.002 0.000 0.225 118 S C 2.735 177.321 174.600 -0.023 0.000 1.030 118 S CA 1.635 59.800 58.200 -0.058 0.000 0.999 118 S CB -0.485 62.714 63.200 -0.002 0.000 0.844 118 S HN 0.586 nan 8.310 nan 0.000 0.459 119 A N 0.810 123.620 122.820 -0.018 0.000 1.972 119 A HA -0.052 4.267 4.320 -0.002 0.000 0.219 119 A C 2.058 179.630 177.584 -0.021 0.000 1.169 119 A CA 1.258 53.287 52.037 -0.013 0.000 0.635 119 A CB -0.444 18.549 19.000 -0.011 0.000 0.810 119 A HN 0.584 nan 8.150 nan 0.000 0.446 120 Q N -1.383 118.397 119.800 -0.033 0.000 2.403 120 Q HA 0.329 4.668 4.340 -0.002 0.000 0.203 120 Q C 0.695 176.682 176.000 -0.022 0.000 0.932 120 Q CA 0.628 56.410 55.803 -0.035 0.000 0.945 120 Q CB -0.248 28.456 28.738 -0.056 0.000 1.045 120 Q HN 0.938 nan 8.270 nan 0.000 0.511 121 A N 2.236 125.045 122.820 -0.018 0.000 2.610 121 A HA -0.179 4.139 4.320 -0.002 0.000 0.299 121 A C -0.215 177.371 177.584 0.002 0.000 1.487 121 A CA 0.933 52.966 52.037 -0.007 0.000 0.743 121 A CB -1.677 17.323 19.000 -0.001 0.000 1.070 121 A HN 0.252 nan 8.150 nan 0.000 0.439 122 D N 0.028 120.426 120.400 -0.004 0.000 2.460 122 D HA 0.383 5.021 4.640 -0.002 0.000 0.268 122 D C -0.900 175.418 176.300 0.030 0.000 1.153 122 D CA -1.468 52.550 54.000 0.030 0.000 0.929 122 D CB 0.774 41.593 40.800 0.033 0.000 1.015 122 D HN 0.288 nan 8.370 nan 0.000 0.502 123 P HA -0.136 nan 4.420 nan 0.000 0.225 123 P C 1.377 178.717 177.300 0.066 0.000 1.156 123 P CA 0.610 63.730 63.100 0.034 0.000 0.787 123 P CB 0.288 32.013 31.700 0.042 0.000 0.802 124 H N 0.560 119.649 119.070 0.033 0.000 2.353 124 H HA -0.097 4.457 4.556 -0.002 0.000 0.300 124 H C 1.891 177.272 175.328 0.090 0.000 1.090 124 H CA 1.176 57.256 56.048 0.054 0.000 1.327 124 H CB -0.509 29.270 29.762 0.027 0.000 1.383 124 H HN -0.040 nan 8.280 nan 0.000 0.508 125 L N 0.738 122.063 121.223 0.171 0.000 2.012 125 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 125 L C 2.852 179.767 176.870 0.075 0.000 1.073 125 L CA 1.769 56.687 54.840 0.130 0.000 0.748 125 L CB -1.081 41.039 42.059 0.102 0.000 0.891 125 L HN 0.325 nan 8.230 nan 0.000 0.431 126 C N -0.326 118.947 119.300 -0.044 0.000 2.429 126 C HA -0.164 4.294 4.460 -0.002 0.000 0.277 126 C C 2.498 177.527 174.990 0.064 0.000 1.262 126 C CA 1.043 59.984 59.018 -0.130 0.000 1.733 126 C CB -1.120 26.457 27.740 -0.273 0.000 2.010 126 C HN 0.727 nan 8.230 nan 0.000 0.483 127 D N -0.220 120.189 120.400 0.016 0.000 2.117 127 D HA -0.187 4.452 4.640 -0.002 0.000 0.197 127 D C 1.865 178.138 176.300 -0.045 0.000 0.987 127 D CA 1.167 55.154 54.000 -0.021 0.000 0.829 127 D CB -0.354 40.402 40.800 -0.073 0.000 0.961 127 D HN 0.479 nan 8.370 nan 0.000 0.460 128 F N 0.648 120.495 119.950 -0.172 0.000 2.126 128 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 128 F C 1.860 177.698 175.800 0.064 0.000 1.096 128 F CA 1.349 59.312 58.000 -0.062 0.000 1.255 128 F CB -0.165 38.825 39.000 -0.017 0.000 0.997 128 F HN 0.013 nan 8.300 nan 0.000 0.479 129 L N -0.218 121.102 121.223 0.162 0.000 2.156 129 L HA -0.126 4.212 4.340 -0.002 0.000 0.208 129 L C 2.295 179.218 176.870 0.087 0.000 1.095 129 L CA 1.329 56.255 54.840 0.143 0.000 0.770 129 L CB -0.694 41.499 42.059 0.223 0.000 0.914 129 L HN 0.168 nan 8.230 nan 0.000 0.439 130 E N -0.419 119.805 120.200 0.039 0.000 2.107 130 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 130 E C 2.344 178.870 176.600 -0.123 0.000 0.982 130 E CA 1.128 57.522 56.400 -0.009 0.000 0.809 130 E CB 0.069 29.782 29.700 0.022 0.000 0.756 130 E HN 0.292 nan 8.360 nan 0.000 0.459 131 S N 0.009 115.532 115.700 -0.295 0.000 2.355 131 S HA -0.101 4.368 4.470 -0.002 0.000 0.222 131 S C 1.529 175.805 174.600 -0.540 0.000 1.031 131 S CA 0.963 58.846 58.200 -0.527 0.000 0.993 131 S CB -0.099 62.541 63.200 -0.934 0.000 0.859 131 S HN 0.374 nan 8.310 nan 0.000 0.453 132 H N -1.896 117.051 119.070 -0.204 0.000 2.705 132 H HA 0.361 4.916 4.556 -0.002 0.000 0.269 132 H C 0.576 175.547 175.328 -0.595 0.000 0.998 132 H CA 0.135 55.936 56.048 -0.412 0.000 1.193 132 H CB 0.234 29.627 29.762 -0.614 0.000 1.485 132 H HN 0.398 nan 8.280 nan 0.000 0.521 133 F N -0.604 119.286 119.950 -0.099 0.000 2.334 133 F HA 0.152 4.678 4.527 -0.002 0.000 0.269 133 F C 2.103 177.913 175.800 0.018 0.000 0.879 133 F CA -0.083 57.910 58.000 -0.011 0.000 1.102 133 F CB 0.106 39.105 39.000 -0.001 0.000 1.032 133 F HN -0.137 nan 8.300 nan 0.000 0.782 134 L N 0.285 121.615 121.223 0.178 0.000 2.046 134 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 134 L C 1.882 178.780 176.870 0.047 0.000 1.077 134 L CA 1.885 56.785 54.840 0.099 0.000 0.747 134 L CB -0.483 41.598 42.059 0.037 0.000 0.896 134 L HN 0.161 nan 8.230 nan 0.000 0.432 135 D N -0.053 120.354 120.400 0.011 0.000 2.149 135 D HA -0.163 4.476 4.640 -0.002 0.000 0.201 135 D C 2.105 178.402 176.300 -0.005 0.000 0.972 135 D CA 0.954 54.949 54.000 -0.009 0.000 0.835 135 D CB 0.175 40.957 40.800 -0.030 0.000 0.966 135 D HN 0.247 nan 8.370 nan 0.000 0.476 136 E N 0.032 120.226 120.200 -0.011 0.000 2.077 136 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 136 E C 1.947 178.560 176.600 0.022 0.000 0.989 136 E CA 0.774 57.164 56.400 -0.016 0.000 0.800 136 E CB 0.037 29.704 29.700 -0.056 0.000 0.746 136 E HN 0.333 nan 8.360 nan 0.000 0.452 137 E N 0.492 120.731 120.200 0.064 0.000 2.047 137 E HA -0.125 4.223 4.350 -0.002 0.000 0.191 137 E C 2.355 178.983 176.600 0.047 0.000 0.987 137 E CA 0.553 57.001 56.400 0.078 0.000 0.799 137 E CB -0.342 29.430 29.700 0.120 0.000 0.752 137 E HN 0.085 nan 8.360 nan 0.000 0.449 138 V N 1.716 121.650 119.914 0.034 0.000 2.287 138 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 138 V C 2.331 178.430 176.094 0.007 0.000 1.053 138 V CA 1.901 64.212 62.300 0.018 0.000 1.027 138 V CB -0.366 31.462 31.823 0.007 0.000 0.646 138 V HN 0.236 nan 8.190 nan 0.000 0.447 139 K N -0.669 119.731 120.400 0.000 0.000 2.057 139 K HA -0.191 4.128 4.320 -0.002 0.000 0.207 139 K C 2.075 178.669 176.600 -0.010 0.000 1.049 139 K CA 1.498 57.778 56.287 -0.011 0.000 0.931 139 K CB -0.347 32.142 32.500 -0.019 0.000 0.714 139 K HN 0.287 nan 8.250 nan 0.000 0.440 140 L N 1.408 122.632 121.223 0.001 0.000 2.056 140 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 140 L C 1.874 178.761 176.870 0.028 0.000 1.078 140 L CA 1.452 56.298 54.840 0.009 0.000 0.749 140 L CB -0.205 41.861 42.059 0.011 0.000 0.901 140 L HN 0.121 nan 8.230 nan 0.000 0.433 141 I N -0.402 120.188 120.570 0.034 0.000 2.226 141 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 141 I C 2.463 178.588 176.117 0.014 0.000 1.100 141 I CA 1.359 62.682 61.300 0.040 0.000 1.374 141 I CB -0.391 37.634 38.000 0.042 0.000 1.057 141 I HN 0.252 nan 8.210 nan 0.000 0.413 142 K N 1.818 122.215 120.400 -0.004 0.000 2.026 142 K HA -0.226 4.093 4.320 -0.002 0.000 0.208 142 K C 2.053 178.616 176.600 -0.061 0.000 1.048 142 K CA 1.709 57.982 56.287 -0.024 0.000 0.929 142 K CB -0.285 32.201 32.500 -0.023 0.000 0.713 142 K HN 0.118 nan 8.250 nan 0.000 0.439 143 K N -0.130 120.220 120.400 -0.083 0.000 2.032 143 K HA -0.131 4.188 4.320 -0.002 0.000 0.209 143 K C 2.085 178.504 176.600 -0.301 0.000 1.048 143 K CA 1.887 58.050 56.287 -0.206 0.000 0.927 143 K CB -0.135 32.275 32.500 -0.150 0.000 0.712 143 K HN 0.186 nan 8.250 nan 0.000 0.441 144 M N -0.215 119.336 119.600 -0.081 0.000 2.159 144 M HA -0.082 4.397 4.480 -0.002 0.000 0.263 144 M C 2.247 178.550 176.300 0.005 0.000 1.063 144 M CA 1.672 56.984 55.300 0.021 0.000 1.110 144 M CB -0.348 32.340 32.600 0.146 0.000 1.374 144 M HN 0.395 nan 8.290 nan 0.000 0.411 145 G N 0.263 109.057 108.800 -0.010 0.000 2.418 145 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.217 145 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.217 145 G C 1.000 175.891 174.900 -0.015 0.000 1.158 145 G CA 0.995 46.094 45.100 -0.003 0.000 0.771 145 G HN 0.338 nan 8.290 nan 0.000 0.545 146 D N 0.258 120.626 120.400 -0.054 0.000 2.123 146 D HA -0.090 4.549 4.640 -0.002 0.000 0.196 146 D C 2.227 178.559 176.300 0.052 0.000 0.992 146 D CA 0.926 54.907 54.000 -0.032 0.000 0.833 146 D CB -0.388 40.363 40.800 -0.083 0.000 0.954 146 D HN 0.270 nan 8.370 nan 0.000 0.455 147 H N 0.365 119.442 119.070 0.012 0.000 2.321 147 H HA 0.006 4.560 4.556 -0.002 0.000 0.300 147 H C 2.465 177.682 175.328 -0.185 0.000 1.087 147 H CA 0.496 56.538 56.048 -0.009 0.000 1.319 147 H CB -0.689 29.056 29.762 -0.028 0.000 1.379 147 H HN 0.153 nan 8.280 nan 0.000 0.501 148 L N -0.060 121.164 121.223 0.002 0.000 2.042 148 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 148 L C 2.470 179.293 176.870 -0.080 0.000 1.076 148 L CA 1.633 56.433 54.840 -0.066 0.000 0.749 148 L CB -0.575 41.477 42.059 -0.011 0.000 0.893 148 L HN 0.264 nan 8.230 nan 0.000 0.432 149 T N -0.666 113.868 114.554 -0.033 0.000 2.746 149 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 149 T C 1.731 176.408 174.700 -0.038 0.000 1.039 149 T CA 1.330 63.415 62.100 -0.025 0.000 1.142 149 T CB -0.216 68.651 68.868 -0.002 0.000 0.866 149 T HN 0.336 nan 8.240 nan 0.000 0.444 150 N N 0.851 119.534 118.700 -0.027 0.000 2.142 150 N HA 0.037 4.775 4.740 -0.002 0.000 0.186 150 N C 1.976 177.388 175.510 -0.164 0.000 1.023 150 N CA 0.946 53.990 53.050 -0.011 0.000 0.852 150 N CB -0.244 38.352 38.487 0.182 0.000 0.998 150 N HN 0.368 nan 8.380 nan 0.000 0.424 151 I N 1.796 122.099 120.570 -0.445 0.000 2.163 151 I HA -0.280 3.888 4.170 -0.002 0.000 0.243 151 I C 2.531 178.520 176.117 -0.213 0.000 1.085 151 I CA 1.139 62.135 61.300 -0.506 0.000 1.347 151 I CB -0.237 37.391 38.000 -0.620 0.000 1.044 151 I HN 0.121 nan 8.210 nan 0.000 0.408 152 Q N 0.708 120.422 119.800 -0.143 0.000 2.124 152 Q HA -0.230 4.109 4.340 -0.002 0.000 0.202 152 Q C 2.286 178.259 176.000 -0.045 0.000 0.977 152 Q CA 1.736 57.496 55.803 -0.072 0.000 0.850 152 Q CB -0.348 28.361 28.738 -0.048 0.000 0.901 152 Q HN 0.634 nan 8.270 nan 0.000 0.429 153 R N 0.158 120.635 120.500 -0.039 0.000 2.189 153 R HA -0.050 4.289 4.340 -0.002 0.000 0.223 153 R C 1.848 178.144 176.300 -0.005 0.000 1.092 153 R CA 0.971 57.063 56.100 -0.013 0.000 0.989 153 R CB -0.371 29.929 30.300 -0.000 0.000 0.876 153 R HN 0.160 nan 8.270 nan 0.000 0.457 154 L N 0.742 121.956 121.223 -0.015 0.000 2.558 154 L HA 0.068 4.407 4.340 -0.002 0.000 0.225 154 L C 1.900 178.775 176.870 0.007 0.000 1.128 154 L CA -0.152 54.692 54.840 0.007 0.000 0.868 154 L CB 0.342 42.414 42.059 0.021 0.000 1.006 154 L HN 0.034 nan 8.230 nan 0.000 0.454 155 V N -0.049 119.861 119.914 -0.007 0.000 2.283 155 V HA -0.124 3.994 4.120 -0.002 0.000 0.243 155 V C 2.636 178.737 176.094 0.011 0.000 1.039 155 V CA 1.842 64.143 62.300 0.003 0.000 1.016 155 V CB -1.165 30.656 31.823 -0.004 0.000 0.650 155 V HN 0.530 nan 8.190 nan 0.000 0.449 156 G N 1.093 109.897 108.800 0.007 0.000 2.732 156 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.222 156 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.222 156 G C 1.820 176.727 174.900 0.012 0.000 1.203 156 G CA 2.359 47.464 45.100 0.008 0.000 0.780 156 G HN 0.635 nan 8.290 nan 0.000 0.621 157 S N 0.319 116.027 115.700 0.014 0.000 2.363 157 S HA -0.053 4.415 4.470 -0.002 0.000 0.218 157 S C 1.017 175.627 174.600 0.017 0.000 1.035 157 S CA 1.663 59.872 58.200 0.015 0.000 1.043 157 S CB -0.283 62.928 63.200 0.017 0.000 0.986 157 S HN 0.740 nan 8.310 nan 0.000 0.423 158 Q N -0.034 119.779 119.800 0.022 0.000 2.374 158 Q HA 0.726 5.065 4.340 -0.002 0.000 0.250 158 Q C 0.135 176.155 176.000 0.033 0.000 0.918 158 Q CA -0.136 55.681 55.803 0.024 0.000 0.778 158 Q CB 1.772 30.523 28.738 0.022 0.000 1.328 158 Q HN 0.271 nan 8.270 nan 0.000 0.445 159 A N 3.218 126.058 122.820 0.034 0.000 1.902 159 A HA -0.054 4.264 4.320 -0.002 0.000 0.217 159 A C 1.865 179.485 177.584 0.060 0.000 1.181 159 A CA 2.058 54.120 52.037 0.042 0.000 0.623 159 A CB -0.815 18.209 19.000 0.039 0.000 0.818 159 A HN 0.878 nan 8.150 nan 0.000 0.443 160 G N -0.024 108.811 108.800 0.057 0.000 2.421 160 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.216 160 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.216 160 G C 1.502 176.459 174.900 0.096 0.000 1.171 160 G CA 1.238 46.380 45.100 0.070 0.000 0.775 160 G HN 0.529 nan 8.290 nan 0.000 0.543 161 L N 1.598 122.866 121.223 0.074 0.000 2.012 161 L HA 0.075 4.414 4.340 -0.002 0.000 0.210 161 L C 2.766 179.723 176.870 0.146 0.000 1.073 161 L CA 2.618 57.519 54.840 0.101 0.000 0.748 161 L CB -1.011 41.086 42.059 0.064 0.000 0.891 161 L HN 0.161 nan 8.230 nan 0.000 0.431 162 G N -1.465 107.397 108.800 0.103 0.000 2.408 162 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.217 162 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.217 162 G C 1.510 176.486 174.900 0.126 0.000 1.150 162 G CA 0.733 45.891 45.100 0.098 0.000 0.776 162 G HN 0.545 nan 8.290 nan 0.000 0.542 163 E N -0.795 119.482 120.200 0.128 0.000 2.077 163 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 163 E C 2.029 178.740 176.600 0.186 0.000 0.989 163 E CA 0.806 57.294 56.400 0.147 0.000 0.800 163 E CB -0.280 29.507 29.700 0.146 0.000 0.746 163 E HN 0.513 nan 8.360 nan 0.000 0.452 164 Y N 1.008 121.347 120.300 0.064 0.000 2.145 164 Y HA -0.213 4.335 4.550 -0.002 0.000 0.286 164 Y C 1.902 177.820 175.900 0.031 0.000 1.145 164 Y CA 1.713 59.838 58.100 0.041 0.000 1.148 164 Y CB -0.286 38.191 38.460 0.028 0.000 0.981 164 Y HN 0.025 nan 8.280 nan 0.000 0.507 165 L N -1.257 120.009 121.223 0.072 0.000 2.046 165 L HA -0.225 4.114 4.340 -0.002 0.000 0.208 165 L C 2.354 179.177 176.870 -0.078 0.000 1.077 165 L CA 1.620 56.436 54.840 -0.041 0.000 0.747 165 L CB -0.739 41.364 42.059 0.073 0.000 0.896 165 L HN 0.296 nan 8.230 nan 0.000 0.432 166 F N 0.804 120.676 119.950 -0.130 0.000 2.146 166 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 166 F C 2.655 178.312 175.800 -0.239 0.000 1.096 166 F CA 1.685 59.583 58.000 -0.171 0.000 1.275 166 F CB -0.179 38.728 39.000 -0.156 0.000 1.008 166 F HN 0.070 nan 8.300 nan 0.000 0.480 167 E N 0.416 120.500 120.200 -0.193 0.000 2.110 167 E HA -0.205 4.143 4.350 -0.002 0.000 0.193 167 E C 2.253 178.617 176.600 -0.393 0.000 0.988 167 E CA 0.966 57.176 56.400 -0.317 0.000 0.804 167 E CB -0.085 29.515 29.700 -0.167 0.000 0.745 167 E HN 0.308 nan 8.360 nan 0.000 0.458 168 R N -0.114 120.126 120.500 -0.433 0.000 2.090 168 R HA 0.036 4.375 4.340 -0.002 0.000 0.228 168 R C 2.411 178.521 176.300 -0.317 0.000 1.110 168 R CA 0.696 56.549 56.100 -0.411 0.000 0.973 168 R CB -0.266 29.697 30.300 -0.562 0.000 0.869 168 R HN 0.295 nan 8.270 nan 0.000 0.440 169 L N -0.973 120.055 121.223 -0.325 0.000 2.609 169 L HA 0.134 4.473 4.340 -0.002 0.000 0.230 169 L C 1.487 178.170 176.870 -0.312 0.000 1.087 169 L CA 0.416 55.105 54.840 -0.253 0.000 0.874 169 L CB 0.307 42.264 42.059 -0.169 0.000 1.114 169 L HN 0.043 nan 8.230 nan 0.000 0.488 170 T N -0.376 113.858 114.554 -0.532 0.000 3.071 170 T HA 0.278 4.626 4.350 -0.002 0.000 0.239 170 T C 0.898 175.245 174.700 -0.587 0.000 0.997 170 T CA 0.153 61.881 62.100 -0.620 0.000 1.134 170 T CB 0.389 68.621 68.868 -1.059 0.000 0.928 170 T HN -0.087 nan 8.240 nan 0.000 0.453 171 L N 0.000 120.802 121.223 -0.702 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 171 L CA 0.000 54.541 54.840 -0.498 0.000 0.813 171 L CB 0.000 41.723 42.059 -0.559 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502