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 2v2p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQIRQNYSTE VEAAVNRLVN LYLRASYTYL SLGFYFDRDD VALEGVCHFF DATA SEQUENCE RQLAQQKMQG AERLLKMQNQ RGGRALFQDL QKPSQDEWGT TPDAMKAAIV 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 -0.016 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 Q N 3.621 123.409 119.800 -0.020 0.000 2.369 3 Q HA 0.052 4.391 4.340 -0.001 0.000 0.206 3 Q C 1.412 177.393 176.000 -0.031 0.000 0.963 3 Q CA 1.615 57.404 55.803 -0.022 0.000 0.894 3 Q CB -0.455 28.271 28.738 -0.021 0.000 0.965 3 Q HN 0.893 nan 8.270 nan 0.000 0.475 4 I N -2.934 117.610 120.570 -0.042 0.000 4.187 4 I HA 0.282 4.451 4.170 -0.001 0.000 0.326 4 I C 0.950 177.026 176.117 -0.068 0.000 1.302 4 I CA -0.708 60.557 61.300 -0.059 0.000 1.196 4 I CB 0.203 38.156 38.000 -0.078 0.000 1.095 4 I HN -0.105 nan 8.210 nan 0.000 0.411 5 R N 2.953 123.421 120.500 -0.052 0.000 2.522 5 R HA 0.168 4.508 4.340 -0.001 0.000 0.284 5 R C -0.484 175.805 176.300 -0.019 0.000 1.032 5 R CA 0.423 56.499 56.100 -0.040 0.000 1.049 5 R CB 0.404 30.709 30.300 0.009 0.000 0.956 5 R HN 0.506 nan 8.270 nan 0.000 0.422 6 Q N 3.612 123.403 119.800 -0.015 0.000 2.313 6 Q HA 0.068 4.407 4.340 -0.001 0.000 0.255 6 Q C -1.115 174.900 176.000 0.026 0.000 0.944 6 Q CA -0.511 55.290 55.803 -0.004 0.000 0.881 6 Q CB 1.129 29.850 28.738 -0.028 0.000 1.375 6 Q HN 0.827 nan 8.270 nan 0.000 0.422 7 N N 2.146 120.872 118.700 0.043 0.000 2.747 7 N HA -0.260 4.479 4.740 -0.001 0.000 0.249 7 N C -2.114 173.472 175.510 0.127 0.000 1.107 7 N CA 1.045 54.130 53.050 0.059 0.000 0.707 7 N CB -0.936 37.577 38.487 0.043 0.000 1.054 7 N HN 0.579 nan 8.380 nan 0.000 0.555 8 Y N 0.751 121.024 120.300 -0.045 0.000 2.447 8 Y HA 0.469 5.018 4.550 -0.001 0.000 0.325 8 Y C 0.177 176.050 175.900 -0.045 0.000 0.976 8 Y CA -0.748 57.321 58.100 -0.051 0.000 1.280 8 Y CB 0.347 38.765 38.460 -0.069 0.000 1.104 8 Y HN 0.217 nan 8.280 nan 0.000 0.486 9 S N 1.459 116.999 115.700 -0.267 0.000 2.593 9 S HA 0.073 4.542 4.470 -0.001 0.000 0.269 9 S C 1.319 175.719 174.600 -0.333 0.000 1.334 9 S CA 0.069 58.133 58.200 -0.228 0.000 1.015 9 S CB 1.160 64.257 63.200 -0.172 0.000 0.912 9 S HN 0.783 nan 8.310 nan 0.000 0.541 10 T N -0.696 113.743 114.554 -0.192 0.000 2.867 10 T HA -0.094 4.255 4.350 -0.001 0.000 0.268 10 T C 1.212 175.801 174.700 -0.185 0.000 1.057 10 T CA 1.338 63.335 62.100 -0.171 0.000 1.136 10 T CB -0.663 68.147 68.868 -0.096 0.000 0.874 10 T HN 0.681 nan 8.240 nan 0.000 0.466 11 E N 1.061 121.160 120.200 -0.168 0.000 2.077 11 E HA -0.011 4.338 4.350 -0.001 0.000 0.193 11 E C 2.369 178.862 176.600 -0.179 0.000 0.989 11 E CA 0.886 57.202 56.400 -0.140 0.000 0.800 11 E CB -0.671 28.967 29.700 -0.104 0.000 0.746 11 E HN 0.360 nan 8.360 nan 0.000 0.452 12 V N 0.985 120.736 119.914 -0.271 0.000 2.358 12 V HA -0.249 3.870 4.120 -0.001 0.000 0.246 12 V C 2.364 178.243 176.094 -0.358 0.000 1.047 12 V CA 1.976 64.089 62.300 -0.312 0.000 1.035 12 V CB -0.426 31.162 31.823 -0.392 0.000 0.658 12 V HN 0.320 nan 8.190 nan 0.000 0.452 13 E N 0.448 120.329 120.200 -0.532 0.000 2.070 13 E HA -0.285 4.064 4.350 -0.001 0.000 0.197 13 E C 2.189 178.704 176.600 -0.140 0.000 1.004 13 E CA 1.762 57.976 56.400 -0.309 0.000 0.805 13 E CB -0.237 29.321 29.700 -0.237 0.000 0.744 13 E HN 0.560 nan 8.360 nan 0.000 0.451 14 A N 0.995 123.733 122.820 -0.137 0.000 1.898 14 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 14 A C 2.384 179.924 177.584 -0.073 0.000 1.181 14 A CA 1.683 53.667 52.037 -0.090 0.000 0.620 14 A CB -0.692 18.263 19.000 -0.076 0.000 0.819 14 A HN 0.429 nan 8.150 nan 0.000 0.442 15 A N -0.551 122.222 122.820 -0.080 0.000 1.933 15 A HA 0.028 4.347 4.320 -0.001 0.000 0.218 15 A C 2.199 179.760 177.584 -0.039 0.000 1.175 15 A CA 1.688 53.695 52.037 -0.051 0.000 0.628 15 A CB -0.808 18.160 19.000 -0.052 0.000 0.814 15 A HN 0.353 nan 8.150 nan 0.000 0.444 16 V N 0.948 120.831 119.914 -0.053 0.000 2.343 16 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 16 V C 2.306 178.373 176.094 -0.045 0.000 1.051 16 V CA 2.102 64.379 62.300 -0.040 0.000 1.036 16 V CB -0.919 30.896 31.823 -0.014 0.000 0.654 16 V HN 0.550 nan 8.190 nan 0.000 0.451 17 N N 0.268 118.928 118.700 -0.066 0.000 2.104 17 N HA -0.146 4.593 4.740 -0.001 0.000 0.190 17 N C 1.967 177.452 175.510 -0.042 0.000 1.024 17 N CA 1.361 54.354 53.050 -0.095 0.000 0.853 17 N CB -0.345 38.067 38.487 -0.126 0.000 1.008 17 N HN 0.481 nan 8.380 nan 0.000 0.424 18 R N 0.198 120.687 120.500 -0.018 0.000 2.081 18 R HA -0.065 4.274 4.340 -0.001 0.000 0.235 18 R C 2.023 178.356 176.300 0.056 0.000 1.131 18 R CA 0.681 56.791 56.100 0.017 0.000 0.960 18 R CB -0.487 29.820 30.300 0.011 0.000 0.856 18 R HN 0.129 nan 8.270 nan 0.000 0.436 19 L N 0.828 122.084 121.223 0.055 0.000 2.083 19 L HA -0.125 4.214 4.340 -0.001 0.000 0.209 19 L C 2.105 179.088 176.870 0.189 0.000 1.083 19 L CA 1.401 56.313 54.840 0.121 0.000 0.752 19 L CB -0.248 41.849 42.059 0.063 0.000 0.899 19 L HN -0.097 nan 8.230 nan 0.000 0.433 20 V N 0.139 120.116 119.914 0.105 0.000 2.287 20 V HA -0.340 3.779 4.120 -0.001 0.000 0.248 20 V C 2.512 178.731 176.094 0.208 0.000 1.053 20 V CA 2.096 64.485 62.300 0.148 0.000 1.027 20 V CB -0.937 30.930 31.823 0.074 0.000 0.646 20 V HN 0.637 nan 8.190 nan 0.000 0.447 21 N N 0.132 118.924 118.700 0.154 0.000 2.149 21 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 21 N C 1.870 177.474 175.510 0.157 0.000 1.019 21 N CA 1.554 54.697 53.050 0.155 0.000 0.857 21 N CB -0.083 38.470 38.487 0.110 0.000 0.997 21 N HN 0.447 nan 8.380 nan 0.000 0.426 22 L N -0.371 120.947 121.223 0.159 0.000 2.056 22 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 22 L C 2.129 179.065 176.870 0.110 0.000 1.078 22 L CA 1.043 55.954 54.840 0.118 0.000 0.749 22 L CB -0.558 41.566 42.059 0.108 0.000 0.901 22 L HN 0.177 nan 8.230 nan 0.000 0.433 23 Y N -0.113 120.253 120.300 0.110 0.000 2.242 23 Y HA -0.186 4.363 4.550 -0.002 0.000 0.291 23 Y C 2.391 178.374 175.900 0.139 0.000 1.137 23 Y CA 1.201 59.385 58.100 0.140 0.000 1.181 23 Y CB -0.185 38.377 38.460 0.170 0.000 0.989 23 Y HN 0.046 nan 8.280 nan 0.000 0.527 24 L N -0.862 120.522 121.223 0.268 0.000 2.093 24 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 24 L C 2.437 179.408 176.870 0.169 0.000 1.085 24 L CA 1.211 56.168 54.840 0.196 0.000 0.755 24 L CB -0.438 41.723 42.059 0.170 0.000 0.904 24 L HN 0.102 nan 8.230 nan 0.000 0.435 25 R N -0.071 120.522 120.500 0.154 0.000 2.081 25 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 25 R C 2.442 178.794 176.300 0.088 0.000 1.131 25 R CA 1.371 57.562 56.100 0.152 0.000 0.960 25 R CB -0.456 29.905 30.300 0.102 0.000 0.856 25 R HN 0.358 nan 8.270 nan 0.000 0.436 26 A N 0.186 123.015 122.820 0.016 0.000 1.877 26 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 26 A C 2.178 179.759 177.584 -0.004 0.000 1.186 26 A CA 1.881 53.859 52.037 -0.097 0.000 0.620 26 A CB -0.754 18.168 19.000 -0.129 0.000 0.822 26 A HN 0.316 nan 8.150 nan 0.000 0.443 27 S N -1.949 113.844 115.700 0.155 0.000 2.359 27 S HA -0.207 4.262 4.470 -0.001 0.000 0.224 27 S C 1.955 176.707 174.600 0.252 0.000 1.035 27 S CA 1.733 60.074 58.200 0.234 0.000 1.018 27 S CB -0.532 62.790 63.200 0.204 0.000 0.876 27 S HN 0.604 nan 8.310 nan 0.000 0.448 28 Y N 2.427 122.765 120.300 0.063 0.000 2.181 28 Y HA -0.065 4.484 4.550 -0.001 0.000 0.288 28 Y C 2.672 178.593 175.900 0.035 0.000 1.146 28 Y CA 1.805 59.942 58.100 0.062 0.000 1.164 28 Y CB -1.263 37.230 38.460 0.055 0.000 0.982 28 Y HN 0.283 nan 8.280 nan 0.000 0.515 29 T N -0.119 114.439 114.554 0.006 0.000 2.720 29 T HA -0.226 4.123 4.350 -0.001 0.000 0.268 29 T C 1.629 176.139 174.700 -0.316 0.000 1.037 29 T CA 1.912 63.882 62.100 -0.216 0.000 1.144 29 T CB -0.602 68.048 68.868 -0.363 0.000 0.864 29 T HN 0.305 nan 8.240 nan 0.000 0.444 30 Y N 0.744 120.978 120.300 -0.109 0.000 2.242 30 Y HA 0.081 4.631 4.550 -0.001 0.000 0.291 30 Y C 2.125 178.022 175.900 -0.006 0.000 1.137 30 Y CA -0.185 57.839 58.100 -0.126 0.000 1.181 30 Y CB -0.839 37.600 38.460 -0.036 0.000 0.989 30 Y HN 0.108 nan 8.280 nan 0.000 0.527 31 L N -0.850 120.526 121.223 0.255 0.000 2.017 31 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 31 L C 2.604 179.687 176.870 0.356 0.000 1.073 31 L CA 2.106 57.149 54.840 0.339 0.000 0.745 31 L CB -1.083 41.209 42.059 0.388 0.000 0.894 31 L HN 0.175 nan 8.230 nan 0.000 0.432 32 S N -1.001 114.834 115.700 0.224 0.000 2.368 32 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 32 S C 2.070 176.790 174.600 0.201 0.000 1.030 32 S CA 1.596 59.952 58.200 0.260 0.000 0.999 32 S CB -0.434 62.925 63.200 0.265 0.000 0.844 32 S HN 0.469 nan 8.310 nan 0.000 0.459 33 L N 0.859 121.935 121.223 -0.245 0.000 2.012 33 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 33 L C 2.813 179.811 176.870 0.213 0.000 1.073 33 L CA 1.433 56.000 54.840 -0.456 0.000 0.748 33 L CB -1.012 40.389 42.059 -1.097 0.000 0.891 33 L HN 0.496 nan 8.230 nan 0.000 0.431 34 G N -0.775 108.166 108.800 0.235 0.000 2.421 34 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 34 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 34 G C 1.359 176.338 174.900 0.131 0.000 1.171 34 G CA 0.577 45.823 45.100 0.243 0.000 0.775 34 G HN 0.219 nan 8.290 nan 0.000 0.543 35 F N -0.584 119.523 119.950 0.262 0.000 2.325 35 F HA 0.082 4.609 4.527 -0.001 0.000 0.299 35 F C 2.259 178.193 175.800 0.224 0.000 1.090 35 F CA 0.584 58.714 58.000 0.217 0.000 1.392 35 F CB -0.413 38.693 39.000 0.175 0.000 1.053 35 F HN 0.230 nan 8.300 nan 0.000 0.521 36 Y N -0.259 120.207 120.300 0.275 0.000 2.128 36 Y HA -0.301 4.248 4.550 -0.001 0.000 0.284 36 Y C 1.828 177.713 175.900 -0.025 0.000 1.154 36 Y CA 1.651 59.821 58.100 0.117 0.000 1.149 36 Y CB -0.848 37.706 38.460 0.158 0.000 0.976 36 Y HN 0.007 nan 8.280 nan 0.000 0.505 37 F N 0.006 120.042 119.950 0.143 0.000 2.699 37 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 37 F C 1.810 177.611 175.800 0.001 0.000 1.154 37 F CA 1.355 59.378 58.000 0.038 0.000 1.457 37 F CB -0.313 38.813 39.000 0.210 0.000 1.106 37 F HN 0.146 nan 8.300 nan 0.000 0.585 38 D N -0.220 120.259 120.400 0.131 0.000 2.340 38 D HA 0.004 4.643 4.640 -0.001 0.000 0.220 38 D C 0.725 177.065 176.300 0.065 0.000 1.039 38 D CA 0.075 54.130 54.000 0.093 0.000 0.866 38 D CB 0.170 41.020 40.800 0.083 0.000 0.913 38 D HN 0.020 nan 8.370 nan 0.000 0.523 39 R N 0.964 121.458 120.500 -0.011 0.000 2.640 39 R HA 0.009 4.348 4.340 -0.001 0.000 0.270 39 R C 1.429 177.710 176.300 -0.031 0.000 1.024 39 R CA 0.635 56.712 56.100 -0.038 0.000 1.085 39 R CB 0.456 30.668 30.300 -0.146 0.000 0.963 39 R HN 0.334 nan 8.270 nan 0.000 0.426 40 D N 1.973 122.371 120.400 -0.004 0.000 2.263 40 D HA -0.184 4.455 4.640 -0.001 0.000 0.208 40 D C 0.367 176.660 176.300 -0.011 0.000 0.971 40 D CA 1.191 55.193 54.000 0.004 0.000 0.867 40 D CB 0.018 40.827 40.800 0.014 0.000 0.929 40 D HN 0.614 nan 8.370 nan 0.000 0.492 41 D N 0.258 120.635 120.400 -0.037 0.000 2.342 41 D HA 0.015 4.655 4.640 -0.001 0.000 0.221 41 D C 1.531 177.786 176.300 -0.074 0.000 1.101 41 D CA -0.193 53.783 54.000 -0.040 0.000 0.837 41 D CB 0.620 41.401 40.800 -0.032 0.000 0.938 41 D HN 0.261 nan 8.370 nan 0.000 0.508 42 V N 0.046 119.893 119.914 -0.113 0.000 3.134 42 V HA 0.437 4.556 4.120 -0.001 0.000 0.222 42 V C 0.923 177.026 176.094 0.015 0.000 1.247 42 V CA 0.300 62.516 62.300 -0.140 0.000 1.281 42 V CB -0.584 30.945 31.823 -0.490 0.000 1.169 42 V HN 0.314 nan 8.190 nan 0.000 0.512 43 A N 0.908 123.745 122.820 0.029 0.000 2.648 43 A HA -0.180 4.140 4.320 -0.001 0.000 0.297 43 A C -0.229 177.437 177.584 0.135 0.000 1.467 43 A CA 0.756 52.841 52.037 0.079 0.000 0.731 43 A CB -2.066 16.971 19.000 0.061 0.000 1.085 43 A HN 0.480 nan 8.150 nan 0.000 0.437 44 L N 0.118 121.457 121.223 0.194 0.000 2.433 44 L HA 0.320 4.659 4.340 -0.001 0.000 0.256 44 L C 1.313 178.253 176.870 0.115 0.000 1.063 44 L CA -0.030 54.914 54.840 0.173 0.000 0.922 44 L CB 1.185 43.392 42.059 0.248 0.000 1.238 44 L HN 0.679 nan 8.230 nan 0.000 0.466 45 E N 2.253 122.488 120.200 0.057 0.000 2.085 45 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 45 E C 1.904 178.509 176.600 0.008 0.000 0.994 45 E CA 1.673 58.092 56.400 0.033 0.000 0.801 45 E CB 0.223 29.924 29.700 0.002 0.000 0.743 45 E HN 0.834 nan 8.360 nan 0.000 0.453 46 G N 0.154 108.921 108.800 -0.055 0.000 2.432 46 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.219 46 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.219 46 G C 1.607 176.447 174.900 -0.099 0.000 1.135 46 G CA 0.907 45.950 45.100 -0.095 0.000 0.767 46 G HN 0.227 nan 8.290 nan 0.000 0.550 47 V N 0.349 120.174 119.914 -0.148 0.000 2.358 47 V HA -0.194 3.925 4.120 -0.001 0.000 0.246 47 V C 2.942 178.987 176.094 -0.081 0.000 1.047 47 V CA 1.526 63.653 62.300 -0.288 0.000 1.035 47 V CB -0.839 30.631 31.823 -0.588 0.000 0.658 47 V HN 0.577 nan 8.190 nan 0.000 0.452 48 C N 0.274 119.631 119.300 0.095 0.000 2.398 48 C HA -0.277 4.183 4.460 -0.001 0.000 0.276 48 C C 2.850 177.887 174.990 0.079 0.000 1.222 48 C CA 1.988 61.104 59.018 0.164 0.000 1.746 48 C CB -1.081 26.724 27.740 0.109 0.000 2.039 48 C HN 0.795 nan 8.230 nan 0.000 0.470 49 H N -1.194 117.857 119.070 -0.031 0.000 2.389 49 H HA -0.128 4.428 4.556 -0.001 0.000 0.299 49 H C 1.893 177.187 175.328 -0.058 0.000 1.081 49 H CA 2.322 58.340 56.048 -0.050 0.000 1.345 49 H CB -0.647 29.082 29.762 -0.055 0.000 1.393 49 H HN 0.575 nan 8.280 nan 0.000 0.520 50 F N -0.072 119.719 119.950 -0.264 0.000 2.095 50 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 50 F C 1.518 177.057 175.800 -0.436 0.000 1.104 50 F CA 1.489 59.238 58.000 -0.419 0.000 1.232 50 F CB -0.607 38.042 39.000 -0.585 0.000 0.987 50 F HN 0.147 nan 8.300 nan 0.000 0.475 51 F N 0.526 120.366 119.950 -0.184 0.000 2.206 51 F HA 0.021 4.547 4.527 -0.001 0.000 0.298 51 F C 2.506 178.146 175.800 -0.265 0.000 1.090 51 F CA 1.105 58.944 58.000 -0.268 0.000 1.323 51 F CB -1.006 38.008 39.000 0.023 0.000 1.028 51 F HN -0.156 nan 8.300 nan 0.000 0.492 52 R N 0.009 120.474 120.500 -0.057 0.000 2.096 52 R HA -0.207 4.132 4.340 -0.001 0.000 0.235 52 R C 2.210 178.393 176.300 -0.196 0.000 1.127 52 R CA 1.487 57.529 56.100 -0.098 0.000 0.968 52 R CB -0.589 29.636 30.300 -0.126 0.000 0.861 52 R HN 0.392 nan 8.270 nan 0.000 0.440 53 Q N 1.054 120.631 119.800 -0.371 0.000 2.084 53 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 53 Q C 2.098 177.893 176.000 -0.341 0.000 0.978 53 Q CA 1.258 56.838 55.803 -0.372 0.000 0.844 53 Q CB -0.005 28.447 28.738 -0.477 0.000 0.898 53 Q HN 0.358 nan 8.270 nan 0.000 0.426 54 L N 0.254 121.174 121.223 -0.506 0.000 2.131 54 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 54 L C 2.589 179.286 176.870 -0.288 0.000 1.092 54 L CA 0.876 55.357 54.840 -0.598 0.000 0.759 54 L CB -0.606 40.695 42.059 -1.263 0.000 0.903 54 L HN 0.300 nan 8.230 nan 0.000 0.435 55 A N -0.385 122.372 122.820 -0.104 0.000 1.883 55 A HA -0.301 4.018 4.320 -0.001 0.000 0.217 55 A C 2.273 179.901 177.584 0.074 0.000 1.186 55 A CA 1.960 54.071 52.037 0.124 0.000 0.624 55 A CB -0.591 18.509 19.000 0.166 0.000 0.822 55 A HN 0.489 nan 8.150 nan 0.000 0.444 56 Q N -0.677 119.124 119.800 0.001 0.000 2.084 56 Q HA -0.259 4.080 4.340 -0.001 0.000 0.202 56 Q C 2.249 178.256 176.000 0.013 0.000 0.978 56 Q CA 1.857 57.664 55.803 0.007 0.000 0.844 56 Q CB -0.186 28.535 28.738 -0.029 0.000 0.898 56 Q HN 0.800 nan 8.270 nan 0.000 0.426 57 Q N -0.280 119.503 119.800 -0.029 0.000 2.096 57 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 57 Q C 2.066 178.123 176.000 0.096 0.000 0.982 57 Q CA 1.185 56.982 55.803 -0.009 0.000 0.850 57 Q CB 0.066 28.759 28.738 -0.075 0.000 0.901 57 Q HN 0.157 nan 8.270 nan 0.000 0.422 58 K N 0.338 120.827 120.400 0.148 0.000 2.097 58 K HA -0.093 4.226 4.320 -0.001 0.000 0.205 58 K C 1.895 178.686 176.600 0.318 0.000 1.050 58 K CA 0.856 57.328 56.287 0.309 0.000 0.938 58 K CB -0.304 32.360 32.500 0.273 0.000 0.718 58 K HN 0.182 nan 8.250 nan 0.000 0.442 59 M N 1.739 121.459 119.600 0.199 0.000 2.117 59 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 59 M C 1.874 178.256 176.300 0.136 0.000 1.065 59 M CA 1.691 57.088 55.300 0.161 0.000 1.114 59 M CB -0.277 32.389 32.600 0.109 0.000 1.361 59 M HN 0.101 nan 8.290 nan 0.000 0.408 60 Q N -0.738 119.122 119.800 0.099 0.000 2.124 60 Q HA -0.086 4.254 4.340 -0.001 0.000 0.202 60 Q C 2.044 178.082 176.000 0.062 0.000 0.977 60 Q CA 1.436 57.273 55.803 0.057 0.000 0.850 60 Q CB -0.664 28.082 28.738 0.012 0.000 0.901 60 Q HN 0.756 nan 8.270 nan 0.000 0.429 61 G N 0.788 109.654 108.800 0.110 0.000 2.446 61 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.217 61 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.217 61 G C 1.493 176.441 174.900 0.081 0.000 1.168 61 G CA 0.906 46.059 45.100 0.089 0.000 0.771 61 G HN 0.433 nan 8.290 nan 0.000 0.551 62 A N 0.902 123.806 122.820 0.140 0.000 1.908 62 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 62 A C 2.171 179.837 177.584 0.136 0.000 1.181 62 A CA 2.021 54.144 52.037 0.143 0.000 0.627 62 A CB -0.448 18.687 19.000 0.225 0.000 0.818 62 A HN 0.470 nan 8.150 nan 0.000 0.445 63 E N -0.944 119.332 120.200 0.127 0.000 2.077 63 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 63 E C 2.304 178.969 176.600 0.108 0.000 0.989 63 E CA 1.190 57.654 56.400 0.107 0.000 0.800 63 E CB -0.163 29.583 29.700 0.076 0.000 0.746 63 E HN 0.605 nan 8.360 nan 0.000 0.452 64 R N 0.788 121.366 120.500 0.131 0.000 2.081 64 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 64 R C 2.315 178.804 176.300 0.314 0.000 1.131 64 R CA 0.954 57.173 56.100 0.197 0.000 0.960 64 R CB -0.160 30.239 30.300 0.165 0.000 0.856 64 R HN 0.141 nan 8.270 nan 0.000 0.436 65 L N 0.516 121.914 121.223 0.292 0.000 2.042 65 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 65 L C 2.400 179.284 176.870 0.023 0.000 1.076 65 L CA 1.272 56.198 54.840 0.144 0.000 0.749 65 L CB -0.361 41.709 42.059 0.018 0.000 0.893 65 L HN 0.267 nan 8.230 nan 0.000 0.432 66 L N -0.339 120.916 121.223 0.054 0.000 2.056 66 L HA -0.234 4.105 4.340 -0.001 0.000 0.207 66 L C 2.702 179.574 176.870 0.003 0.000 1.078 66 L CA 1.303 56.163 54.840 0.033 0.000 0.749 66 L CB -0.471 41.655 42.059 0.110 0.000 0.901 66 L HN 0.254 nan 8.230 nan 0.000 0.433 67 K N 0.040 120.453 120.400 0.022 0.000 2.057 67 K HA -0.240 4.079 4.320 -0.001 0.000 0.207 67 K C 2.286 178.847 176.600 -0.065 0.000 1.049 67 K CA 1.442 57.728 56.287 -0.001 0.000 0.931 67 K CB -0.096 32.420 32.500 0.028 0.000 0.714 67 K HN 0.137 nan 8.250 nan 0.000 0.440 68 M N 1.197 120.727 119.600 -0.116 0.000 2.132 68 M HA -0.192 4.287 4.480 -0.001 0.000 0.263 68 M C 2.117 178.237 176.300 -0.300 0.000 1.065 68 M CA 1.817 56.940 55.300 -0.294 0.000 1.122 68 M CB -0.457 31.684 32.600 -0.764 0.000 1.365 68 M HN 0.226 nan 8.290 nan 0.000 0.411 69 Q N 1.065 120.738 119.800 -0.210 0.000 2.061 69 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 69 Q C 1.593 177.479 176.000 -0.191 0.000 0.984 69 Q CA 2.449 58.156 55.803 -0.161 0.000 0.846 69 Q CB -0.338 28.357 28.738 -0.072 0.000 0.902 69 Q HN 0.531 nan 8.270 nan 0.000 0.421 70 N N -0.187 118.432 118.700 -0.134 0.000 2.188 70 N HA -0.131 4.608 4.740 -0.001 0.000 0.184 70 N C 1.621 177.035 175.510 -0.161 0.000 1.018 70 N CA 1.301 54.282 53.050 -0.116 0.000 0.858 70 N CB -0.169 38.280 38.487 -0.063 0.000 0.989 70 N HN 0.437 nan 8.380 nan 0.000 0.426 71 Q N -0.024 119.665 119.800 -0.185 0.000 2.181 71 Q HA -0.009 4.330 4.340 -0.001 0.000 0.205 71 Q C 1.358 177.176 176.000 -0.303 0.000 0.980 71 Q CA 0.959 56.640 55.803 -0.203 0.000 0.862 71 Q CB 0.115 28.745 28.738 -0.180 0.000 0.905 71 Q HN 0.188 nan 8.270 nan 0.000 0.429 72 R N -1.065 119.162 120.500 -0.456 0.000 2.297 72 R HA 0.072 4.412 4.340 -0.001 0.000 0.197 72 R C 1.125 177.133 176.300 -0.487 0.000 0.943 72 R CA 0.841 56.544 56.100 -0.662 0.000 1.038 72 R CB 0.452 29.918 30.300 -1.389 0.000 0.957 72 R HN 0.435 nan 8.270 nan 0.000 0.484 73 G N 0.106 108.722 108.800 -0.306 0.000 2.141 73 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.231 73 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.231 73 G C 0.506 175.374 174.900 -0.053 0.000 0.984 73 G CA 0.042 45.055 45.100 -0.144 0.000 0.660 73 G HN 0.590 nan 8.290 nan 0.000 0.525 74 G N -0.815 107.958 108.800 -0.045 0.000 2.616 74 G HA2 0.567 4.526 3.960 -0.001 0.000 0.268 74 G HA3 0.567 4.526 3.960 -0.001 0.000 0.268 74 G C -0.105 174.808 174.900 0.022 0.000 1.213 74 G CA -0.583 44.591 45.100 0.124 0.000 0.926 74 G HN 0.318 nan 8.290 nan 0.000 0.523 75 R N -0.100 120.410 120.500 0.017 0.000 2.439 75 R HA 0.499 4.838 4.340 -0.001 0.000 0.310 75 R C -0.013 176.243 176.300 -0.073 0.000 0.955 75 R CA -0.701 55.385 56.100 -0.024 0.000 0.853 75 R CB 1.413 31.703 30.300 -0.016 0.000 1.171 75 R HN 0.644 nan 8.270 nan 0.000 0.449 76 A N 4.524 127.277 122.820 -0.112 0.000 2.477 76 A HA 0.435 4.754 4.320 -0.001 0.000 0.246 76 A C -0.180 177.207 177.584 -0.329 0.000 1.078 76 A CA 0.065 51.935 52.037 -0.277 0.000 0.770 76 A CB 0.288 19.109 19.000 -0.298 0.000 1.011 76 A HN 0.632 nan 8.150 nan 0.000 0.494 77 L N 2.377 123.326 121.223 -0.457 0.000 2.438 77 L HA 0.475 4.814 4.340 -0.001 0.000 0.270 77 L C -1.322 175.277 176.870 -0.452 0.000 0.972 77 L CA -0.330 54.321 54.840 -0.315 0.000 0.831 77 L CB 1.769 43.746 42.059 -0.137 0.000 1.273 77 L HN 0.681 nan 8.230 nan 0.000 0.405 78 F N 1.720 121.680 119.950 0.016 0.000 2.399 78 F HA 0.527 5.053 4.527 -0.001 0.000 0.334 78 F C 0.495 176.305 175.800 0.017 0.000 1.097 78 F CA -0.478 57.533 58.000 0.018 0.000 1.076 78 F CB 1.330 40.339 39.000 0.015 0.000 1.162 78 F HN 0.365 nan 8.300 nan 0.000 0.495 79 Q N 0.910 120.828 119.800 0.197 0.000 2.378 79 Q HA 0.291 4.630 4.340 -0.001 0.000 0.276 79 Q C -1.008 175.061 176.000 0.116 0.000 1.083 79 Q CA -0.997 54.878 55.803 0.121 0.000 0.856 79 Q CB 1.495 30.279 28.738 0.077 0.000 1.383 79 Q HN 0.511 nan 8.270 nan 0.000 0.458 80 D N 1.001 121.450 120.400 0.081 0.000 2.478 80 D HA 0.034 4.673 4.640 -0.001 0.000 0.234 80 D C -0.356 175.993 176.300 0.082 0.000 1.154 80 D CA 0.200 54.242 54.000 0.069 0.000 0.874 80 D CB 0.526 41.360 40.800 0.056 0.000 1.198 80 D HN 0.115 nan 8.370 nan 0.000 0.455 81 L N 2.497 123.769 121.223 0.081 0.000 2.280 81 L HA 0.133 4.472 4.340 -0.001 0.000 0.287 81 L C 0.219 177.182 176.870 0.156 0.000 1.023 81 L CA -0.484 54.423 54.840 0.111 0.000 0.819 81 L CB 1.031 43.133 42.059 0.070 0.000 1.212 81 L HN 0.283 nan 8.230 nan 0.000 0.420 82 Q N 4.118 124.002 119.800 0.141 0.000 2.392 82 Q HA 0.178 4.518 4.340 -0.001 0.000 0.262 82 Q C -0.451 175.653 176.000 0.174 0.000 1.003 82 Q CA -0.438 55.441 55.803 0.127 0.000 0.888 82 Q CB 0.682 29.465 28.738 0.076 0.000 1.260 82 Q HN 0.618 nan 8.270 nan 0.000 0.435 83 K N 1.728 122.191 120.400 0.106 0.000 2.230 83 K HA 0.320 4.639 4.320 -0.001 0.000 0.253 83 K C -2.337 174.193 176.600 -0.117 0.000 1.008 83 K CA -1.328 54.929 56.287 -0.050 0.000 0.910 83 K CB -0.352 32.109 32.500 -0.064 0.000 0.994 83 K HN 0.342 nan 8.250 nan 0.000 0.495 84 P HA -0.075 nan 4.420 nan 0.000 0.269 84 P C 0.340 177.611 177.300 -0.048 0.000 1.217 84 P CA -0.205 62.852 63.100 -0.071 0.000 0.783 84 P CB 0.719 32.433 31.700 0.023 0.000 0.898 85 S N -0.204 115.502 115.700 0.010 0.000 2.447 85 S HA -0.104 4.365 4.470 -0.001 0.000 0.233 85 S C 0.478 174.917 174.600 -0.269 0.000 1.006 85 S CA 0.742 58.892 58.200 -0.084 0.000 0.957 85 S CB -0.426 62.764 63.200 -0.017 0.000 0.773 85 S HN 0.546 nan 8.310 nan 0.000 0.507 86 Q N -0.357 119.109 119.800 -0.557 0.000 2.451 86 Q HA 0.430 4.769 4.340 -0.001 0.000 0.281 86 Q C -0.736 174.767 176.000 -0.828 0.000 1.099 86 Q CA -0.801 54.468 55.803 -0.891 0.000 0.806 86 Q CB 1.774 29.577 28.738 -1.557 0.000 1.419 86 Q HN 0.025 nan 8.270 nan 0.000 0.427 87 D N 0.482 120.506 120.400 -0.627 0.000 2.301 87 D HA 0.043 4.683 4.640 -0.001 0.000 0.206 87 D C -0.385 175.615 176.300 -0.502 0.000 0.979 87 D CA 1.007 54.759 54.000 -0.413 0.000 0.874 87 D CB 0.763 41.429 40.800 -0.224 0.000 0.968 87 D HN 0.404 nan 8.370 nan 0.000 0.510 88 E N -0.953 118.799 120.200 -0.747 0.000 2.266 88 E HA 0.276 4.626 4.350 -0.001 0.000 0.268 88 E C -0.510 175.394 176.600 -1.160 0.000 0.879 88 E CA -0.600 55.336 56.400 -0.773 0.000 0.762 88 E CB 1.902 31.422 29.700 -0.300 0.000 1.199 88 E HN 0.022 nan 8.360 nan 0.000 0.422 89 W N 1.465 121.955 121.300 -1.350 0.000 2.846 89 W HA 0.320 4.980 4.660 -0.001 0.000 0.391 89 W C 0.985 177.254 176.519 -0.417 0.000 1.011 89 W CA 0.262 57.130 57.345 -0.796 0.000 1.832 89 W CB 1.039 30.070 29.460 -0.714 0.000 1.151 89 W HN 0.974 nan 8.180 nan 0.000 0.582 90 G N 1.161 109.867 108.800 -0.156 0.000 2.528 90 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.262 90 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.262 90 G C 0.378 175.453 174.900 0.292 0.000 1.200 90 G CA 0.298 45.466 45.100 0.112 0.000 0.951 90 G HN 0.263 nan 8.290 nan 0.000 0.566 91 T N -3.207 111.512 114.554 0.275 0.000 2.862 91 T HA 0.601 4.950 4.350 -0.001 0.000 0.276 91 T C 1.629 176.599 174.700 0.450 0.000 0.974 91 T CA 0.974 63.273 62.100 0.332 0.000 0.966 91 T CB 1.085 70.071 68.868 0.197 0.000 1.072 91 T HN 1.002 nan 8.240 nan 0.000 0.538 92 T N 2.273 117.067 114.554 0.401 0.000 2.684 92 T HA -0.020 4.329 4.350 -0.001 0.000 0.267 92 T C -0.716 174.080 174.700 0.159 0.000 1.036 92 T CA 1.596 63.858 62.100 0.269 0.000 1.148 92 T CB -1.311 67.608 68.868 0.085 0.000 0.863 92 T HN 0.634 nan 8.240 nan 0.000 0.436 93 P HA -0.056 nan 4.420 nan 0.000 0.217 93 P C 0.919 178.287 177.300 0.113 0.000 1.150 93 P CA 1.154 64.280 63.100 0.043 0.000 0.832 93 P CB -0.079 31.627 31.700 0.011 0.000 0.787 94 D N 0.272 120.767 120.400 0.157 0.000 2.104 94 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 94 D C 2.138 178.570 176.300 0.220 0.000 0.994 94 D CA 1.748 55.848 54.000 0.167 0.000 0.830 94 D CB -0.768 40.133 40.800 0.169 0.000 0.959 94 D HN 0.105 nan 8.370 nan 0.000 0.452 95 A N 0.684 123.690 122.820 0.311 0.000 1.902 95 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 95 A C 2.177 179.942 177.584 0.302 0.000 1.181 95 A CA 1.721 53.947 52.037 0.315 0.000 0.623 95 A CB -0.517 18.815 19.000 0.554 0.000 0.818 95 A HN 0.149 nan 8.150 nan 0.000 0.443 96 M N -0.091 119.701 119.600 0.320 0.000 2.175 96 M HA -0.078 4.401 4.480 -0.001 0.000 0.264 96 M C 1.808 178.231 176.300 0.206 0.000 1.063 96 M CA 1.726 57.205 55.300 0.298 0.000 1.119 96 M CB -0.369 32.318 32.600 0.146 0.000 1.377 96 M HN 0.376 nan 8.290 nan 0.000 0.415 97 K N -0.519 119.969 120.400 0.147 0.000 2.057 97 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 97 K C 2.000 178.669 176.600 0.114 0.000 1.049 97 K CA 1.445 57.799 56.287 0.111 0.000 0.931 97 K CB -0.462 32.091 32.500 0.088 0.000 0.714 97 K HN 0.437 nan 8.250 nan 0.000 0.440 98 A N 1.526 124.422 122.820 0.125 0.000 1.908 98 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 98 A C 2.374 179.987 177.584 0.049 0.000 1.181 98 A CA 1.957 54.050 52.037 0.095 0.000 0.627 98 A CB -0.738 18.343 19.000 0.135 0.000 0.818 98 A HN 0.350 nan 8.150 nan 0.000 0.445 99 A N -0.248 122.639 122.820 0.112 0.000 1.902 99 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 99 A C 2.114 179.814 177.584 0.194 0.000 1.181 99 A CA 1.507 53.673 52.037 0.215 0.000 0.623 99 A CB -0.563 18.765 19.000 0.547 0.000 0.818 99 A HN 0.499 nan 8.150 nan 0.000 0.443 100 I N -0.502 120.168 120.570 0.167 0.000 2.252 100 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 100 I C 2.326 178.491 176.117 0.080 0.000 1.102 100 I CA 0.888 62.261 61.300 0.122 0.000 1.385 100 I CB -0.283 37.778 38.000 0.100 0.000 1.064 100 I HN 0.143 nan 8.210 nan 0.000 0.414 101 V N 0.890 120.843 119.914 0.066 0.000 2.282 101 V HA -0.309 3.810 4.120 -0.001 0.000 0.249 101 V C 2.436 178.544 176.094 0.024 0.000 1.057 101 V CA 1.996 64.321 62.300 0.041 0.000 1.032 101 V CB -0.661 31.186 31.823 0.039 0.000 0.645 101 V HN 0.389 nan 8.190 nan 0.000 0.447 102 L N 0.127 121.355 121.223 0.008 0.000 2.017 102 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 102 L C 2.463 179.329 176.870 -0.007 0.000 1.073 102 L CA 1.972 56.789 54.840 -0.037 0.000 0.745 102 L CB -0.866 41.109 42.059 -0.140 0.000 0.894 102 L HN 0.263 nan 8.230 nan 0.000 0.432 103 E N 0.130 120.360 120.200 0.050 0.000 2.106 103 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 103 E C 2.191 178.816 176.600 0.041 0.000 0.984 103 E CA 1.097 57.532 56.400 0.059 0.000 0.806 103 E CB -0.182 29.581 29.700 0.104 0.000 0.750 103 E HN 0.575 nan 8.360 nan 0.000 0.458 104 K N 0.810 121.235 120.400 0.042 0.000 2.097 104 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 104 K C 2.360 178.976 176.600 0.028 0.000 1.049 104 K CA 1.444 57.753 56.287 0.036 0.000 0.933 104 K CB -0.152 32.369 32.500 0.034 0.000 0.717 104 K HN 0.094 nan 8.250 nan 0.000 0.442 105 S N 1.420 117.129 115.700 0.016 0.000 2.368 105 S HA -0.121 4.348 4.470 -0.001 0.000 0.225 105 S C 2.064 176.670 174.600 0.010 0.000 1.030 105 S CA 0.858 59.065 58.200 0.010 0.000 0.999 105 S CB -0.606 62.593 63.200 -0.002 0.000 0.844 105 S HN 0.187 nan 8.310 nan 0.000 0.459 106 L N 1.648 122.863 121.223 -0.013 0.000 2.012 106 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 106 L C 2.931 179.845 176.870 0.073 0.000 1.073 106 L CA 1.773 56.603 54.840 -0.016 0.000 0.748 106 L CB -0.961 41.004 42.059 -0.158 0.000 0.891 106 L HN 0.373 nan 8.230 nan 0.000 0.431 107 N N -0.115 118.627 118.700 0.069 0.000 2.120 107 N HA -0.244 4.495 4.740 -0.001 0.000 0.188 107 N C 1.876 177.429 175.510 0.071 0.000 1.024 107 N CA 1.270 54.372 53.050 0.087 0.000 0.852 107 N CB -0.045 38.483 38.487 0.067 0.000 1.003 107 N HN 0.168 nan 8.380 nan 0.000 0.424 108 Q N 0.161 119.993 119.800 0.053 0.000 2.124 108 Q HA 0.099 4.439 4.340 -0.001 0.000 0.202 108 Q C 1.835 177.868 176.000 0.055 0.000 0.977 108 Q CA 1.809 57.639 55.803 0.046 0.000 0.850 108 Q CB -0.696 28.063 28.738 0.034 0.000 0.901 108 Q HN 0.412 nan 8.270 nan 0.000 0.429 109 A N 0.055 122.913 122.820 0.063 0.000 1.902 109 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 109 A C 2.107 179.742 177.584 0.084 0.000 1.181 109 A CA 1.444 53.523 52.037 0.071 0.000 0.623 109 A CB -0.773 18.277 19.000 0.083 0.000 0.818 109 A HN 0.448 nan 8.150 nan 0.000 0.443 110 L N -0.691 120.597 121.223 0.108 0.000 2.017 110 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 110 L C 2.583 179.519 176.870 0.110 0.000 1.073 110 L CA 1.222 56.125 54.840 0.105 0.000 0.745 110 L CB -0.619 41.524 42.059 0.141 0.000 0.894 110 L HN 0.370 nan 8.230 nan 0.000 0.432 111 L N -0.506 120.771 121.223 0.089 0.000 2.046 111 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 111 L C 2.264 179.195 176.870 0.102 0.000 1.077 111 L CA 1.081 55.969 54.840 0.081 0.000 0.747 111 L CB -0.676 41.408 42.059 0.042 0.000 0.896 111 L HN 0.297 nan 8.230 nan 0.000 0.432 112 D N -0.008 120.437 120.400 0.076 0.000 2.117 112 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 112 D C 2.057 178.395 176.300 0.064 0.000 0.987 112 D CA 1.040 55.077 54.000 0.062 0.000 0.829 112 D CB -0.174 40.651 40.800 0.043 0.000 0.961 112 D HN 0.131 nan 8.370 nan 0.000 0.460 113 L N 0.205 121.468 121.223 0.066 0.000 2.093 113 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 113 L C 2.173 179.078 176.870 0.059 0.000 1.085 113 L CA 1.823 56.690 54.840 0.045 0.000 0.755 113 L CB -0.722 41.356 42.059 0.032 0.000 0.904 113 L HN 0.091 nan 8.230 nan 0.000 0.435 114 H N -0.678 118.409 119.070 0.028 0.000 2.319 114 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 114 H C 2.119 177.463 175.328 0.026 0.000 1.092 114 H CA 1.913 57.982 56.048 0.035 0.000 1.302 114 H CB 0.024 29.809 29.762 0.038 0.000 1.373 114 H HN 0.453 nan 8.280 nan 0.000 0.497 115 A N 0.449 123.378 122.820 0.182 0.000 1.902 115 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 115 A C 2.357 179.959 177.584 0.030 0.000 1.181 115 A CA 1.562 53.668 52.037 0.114 0.000 0.623 115 A CB -0.884 18.169 19.000 0.089 0.000 0.818 115 A HN 0.492 nan 8.150 nan 0.000 0.443 116 L N 0.172 121.401 121.223 0.010 0.000 2.017 116 L HA -0.032 4.307 4.340 -0.001 0.000 0.208 116 L C 2.404 179.246 176.870 -0.048 0.000 1.073 116 L CA 2.438 57.265 54.840 -0.021 0.000 0.745 116 L CB -1.140 40.903 42.059 -0.027 0.000 0.894 116 L HN 0.296 nan 8.230 nan 0.000 0.432 117 G N -1.722 107.033 108.800 -0.075 0.000 2.440 117 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.218 117 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.218 117 G C 1.719 176.559 174.900 -0.100 0.000 1.154 117 G CA 1.012 46.052 45.100 -0.101 0.000 0.767 117 G HN 0.494 nan 8.290 nan 0.000 0.552 118 S N 0.732 116.361 115.700 -0.117 0.000 2.368 118 S HA 0.035 4.504 4.470 -0.001 0.000 0.225 118 S C 2.729 177.316 174.600 -0.021 0.000 1.030 118 S CA 1.633 59.798 58.200 -0.059 0.000 0.999 118 S CB -0.474 62.727 63.200 0.002 0.000 0.844 118 S HN 0.565 nan 8.310 nan 0.000 0.459 119 A N 0.750 123.560 122.820 -0.016 0.000 1.972 119 A HA -0.041 4.278 4.320 -0.001 0.000 0.219 119 A C 2.075 179.648 177.584 -0.018 0.000 1.169 119 A CA 1.248 53.279 52.037 -0.011 0.000 0.635 119 A CB -0.441 18.553 19.000 -0.009 0.000 0.810 119 A HN 0.576 nan 8.150 nan 0.000 0.446 120 Q N -1.393 118.390 119.800 -0.030 0.000 2.403 120 Q HA 0.331 4.670 4.340 -0.001 0.000 0.203 120 Q C 0.691 176.680 176.000 -0.018 0.000 0.932 120 Q CA 0.629 56.413 55.803 -0.031 0.000 0.945 120 Q CB -0.239 28.468 28.738 -0.052 0.000 1.045 120 Q HN 0.918 nan 8.270 nan 0.000 0.511 121 A N 2.299 125.111 122.820 -0.014 0.000 2.519 121 A HA -0.182 4.137 4.320 -0.001 0.000 0.297 121 A C -0.212 177.376 177.584 0.008 0.000 1.472 121 A CA 0.945 52.980 52.037 -0.003 0.000 0.739 121 A CB -1.660 17.342 19.000 0.003 0.000 1.096 121 A HN 0.247 nan 8.150 nan 0.000 0.414 122 D N 0.182 120.584 120.400 0.004 0.000 2.460 122 D HA 0.376 5.015 4.640 -0.001 0.000 0.268 122 D C -0.882 175.443 176.300 0.041 0.000 1.153 122 D CA -1.526 52.497 54.000 0.039 0.000 0.929 122 D CB 0.796 41.623 40.800 0.045 0.000 1.015 122 D HN 0.278 nan 8.370 nan 0.000 0.502 123 P HA -0.155 nan 4.420 nan 0.000 0.221 123 P C 1.383 178.733 177.300 0.084 0.000 1.150 123 P CA 0.725 63.855 63.100 0.050 0.000 0.800 123 P CB 0.287 32.020 31.700 0.054 0.000 0.787 124 H N 0.444 119.541 119.070 0.044 0.000 2.321 124 H HA -0.092 4.463 4.556 -0.001 0.000 0.300 124 H C 1.931 177.321 175.328 0.104 0.000 1.087 124 H CA 1.161 57.247 56.048 0.064 0.000 1.319 124 H CB -0.520 29.261 29.762 0.030 0.000 1.379 124 H HN -0.061 nan 8.280 nan 0.000 0.501 125 L N 0.969 122.299 121.223 0.180 0.000 2.012 125 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 125 L C 3.187 180.117 176.870 0.100 0.000 1.073 125 L CA 2.017 56.944 54.840 0.145 0.000 0.748 125 L CB -1.343 40.788 42.059 0.119 0.000 0.891 125 L HN 0.455 nan 8.230 nan 0.000 0.431 126 C N -0.118 119.177 119.300 -0.010 0.000 2.393 126 C HA -0.228 4.231 4.460 -0.001 0.000 0.276 126 C C 2.663 177.709 174.990 0.093 0.000 1.215 126 C CA 1.520 60.494 59.018 -0.074 0.000 1.743 126 C CB -1.171 26.497 27.740 -0.119 0.000 2.044 126 C HN 0.810 nan 8.230 nan 0.000 0.464 127 D N -1.090 119.339 120.400 0.048 0.000 2.104 127 D HA -0.220 4.419 4.640 -0.001 0.000 0.194 127 D C 1.998 178.330 176.300 0.053 0.000 0.994 127 D CA 1.823 55.839 54.000 0.026 0.000 0.830 127 D CB -0.546 40.234 40.800 -0.034 0.000 0.959 127 D HN 0.596 nan 8.370 nan 0.000 0.452 128 F N 0.708 120.599 119.950 -0.097 0.000 2.095 128 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 128 F C 1.861 177.793 175.800 0.220 0.000 1.104 128 F CA 1.438 59.469 58.000 0.052 0.000 1.232 128 F CB -0.259 38.731 39.000 -0.016 0.000 0.987 128 F HN 0.031 nan 8.300 nan 0.000 0.475 129 L N -0.123 121.219 121.223 0.199 0.000 2.072 129 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 129 L C 2.432 179.385 176.870 0.138 0.000 1.079 129 L CA 1.563 56.502 54.840 0.164 0.000 0.752 129 L CB -0.805 41.392 42.059 0.229 0.000 0.906 129 L HN 0.171 nan 8.230 nan 0.000 0.436 130 E N -0.130 120.139 120.200 0.116 0.000 2.051 130 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 130 E C 2.314 178.880 176.600 -0.056 0.000 0.991 130 E CA 1.567 57.996 56.400 0.048 0.000 0.799 130 E CB -0.020 29.720 29.700 0.066 0.000 0.748 130 E HN 0.353 nan 8.360 nan 0.000 0.449 131 S N -0.064 115.547 115.700 -0.148 0.000 2.383 131 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 131 S C 1.545 175.781 174.600 -0.607 0.000 1.026 131 S CA 0.864 58.839 58.200 -0.376 0.000 0.981 131 S CB -0.099 62.804 63.200 -0.495 0.000 0.818 131 S HN 0.343 nan 8.310 nan 0.000 0.472 132 H N -1.746 117.187 119.070 -0.228 0.000 2.740 132 H HA 0.345 4.900 4.556 -0.002 0.000 0.265 132 H C 0.581 175.533 175.328 -0.628 0.000 0.978 132 H CA 0.280 56.067 56.048 -0.434 0.000 1.198 132 H CB 0.358 29.737 29.762 -0.637 0.000 1.467 132 H HN 0.397 nan 8.280 nan 0.000 0.511 133 F N -0.658 119.223 119.950 -0.114 0.000 2.496 133 F HA 0.140 4.667 4.527 -0.001 0.000 0.274 133 F C 2.143 177.946 175.800 0.004 0.000 0.924 133 F CA -0.029 57.952 58.000 -0.032 0.000 1.147 133 F CB -0.002 38.981 39.000 -0.027 0.000 0.969 133 F HN -0.130 nan 8.300 nan 0.000 0.749 134 L N 0.168 121.491 121.223 0.168 0.000 2.056 134 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 134 L C 1.877 178.772 176.870 0.042 0.000 1.078 134 L CA 1.844 56.743 54.840 0.098 0.000 0.749 134 L CB -0.450 41.637 42.059 0.047 0.000 0.901 134 L HN 0.142 nan 8.230 nan 0.000 0.433 135 D N -0.100 120.301 120.400 0.002 0.000 2.149 135 D HA -0.155 4.484 4.640 -0.001 0.000 0.201 135 D C 1.988 178.278 176.300 -0.017 0.000 0.972 135 D CA 0.846 54.835 54.000 -0.019 0.000 0.835 135 D CB 0.255 41.029 40.800 -0.043 0.000 0.966 135 D HN 0.143 nan 8.370 nan 0.000 0.476 136 E N 0.432 120.616 120.200 -0.027 0.000 2.085 136 E HA -0.146 4.203 4.350 -0.001 0.000 0.194 136 E C 1.998 178.604 176.600 0.011 0.000 0.994 136 E CA 0.931 57.313 56.400 -0.030 0.000 0.801 136 E CB -0.084 29.572 29.700 -0.074 0.000 0.743 136 E HN 0.289 nan 8.360 nan 0.000 0.453 137 E N 0.067 120.299 120.200 0.054 0.000 2.072 137 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 137 E C 2.246 178.871 176.600 0.041 0.000 0.985 137 E CA 0.611 57.054 56.400 0.072 0.000 0.801 137 E CB -0.284 29.486 29.700 0.117 0.000 0.750 137 E HN 0.126 nan 8.360 nan 0.000 0.452 138 V N 1.714 121.644 119.914 0.028 0.000 2.295 138 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 138 V C 2.318 178.413 176.094 0.003 0.000 1.049 138 V CA 1.804 64.112 62.300 0.013 0.000 1.024 138 V CB -0.335 31.490 31.823 0.003 0.000 0.648 138 V HN 0.229 nan 8.190 nan 0.000 0.447 139 K N -0.602 119.795 120.400 -0.006 0.000 2.057 139 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 139 K C 2.087 178.677 176.600 -0.017 0.000 1.049 139 K CA 1.542 57.819 56.287 -0.017 0.000 0.931 139 K CB -0.388 32.097 32.500 -0.025 0.000 0.714 139 K HN 0.277 nan 8.250 nan 0.000 0.440 140 L N 1.524 122.743 121.223 -0.006 0.000 2.027 140 L HA -0.114 4.225 4.340 -0.001 0.000 0.206 140 L C 1.912 178.793 176.870 0.018 0.000 1.074 140 L CA 1.505 56.346 54.840 0.000 0.000 0.745 140 L CB -0.241 41.819 42.059 0.001 0.000 0.898 140 L HN 0.132 nan 8.230 nan 0.000 0.433 141 I N -0.509 120.077 120.570 0.027 0.000 2.226 141 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 141 I C 2.462 178.585 176.117 0.010 0.000 1.100 141 I CA 1.302 62.623 61.300 0.035 0.000 1.374 141 I CB -0.384 37.638 38.000 0.037 0.000 1.057 141 I HN 0.253 nan 8.210 nan 0.000 0.413 142 K N 1.851 122.246 120.400 -0.007 0.000 2.063 142 K HA -0.235 4.084 4.320 -0.001 0.000 0.208 142 K C 2.048 178.610 176.600 -0.063 0.000 1.048 142 K CA 1.726 57.998 56.287 -0.025 0.000 0.928 142 K CB -0.297 32.188 32.500 -0.025 0.000 0.713 142 K HN 0.126 nan 8.250 nan 0.000 0.442 143 K N -0.054 120.292 120.400 -0.091 0.000 2.032 143 K HA -0.151 4.168 4.320 -0.001 0.000 0.209 143 K C 2.109 178.521 176.600 -0.314 0.000 1.048 143 K CA 1.978 58.132 56.287 -0.221 0.000 0.927 143 K CB -0.171 32.220 32.500 -0.182 0.000 0.712 143 K HN 0.185 nan 8.250 nan 0.000 0.441 144 M N -0.030 119.514 119.600 -0.094 0.000 2.108 144 M HA -0.118 4.361 4.480 -0.001 0.000 0.261 144 M C 2.308 178.617 176.300 0.016 0.000 1.066 144 M CA 1.833 57.150 55.300 0.028 0.000 1.107 144 M CB -0.540 32.147 32.600 0.146 0.000 1.356 144 M HN 0.422 nan 8.290 nan 0.000 0.406 145 G N 0.225 109.023 108.800 -0.002 0.000 2.418 145 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 145 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 145 G C 1.004 175.901 174.900 -0.005 0.000 1.158 145 G CA 1.105 46.208 45.100 0.005 0.000 0.771 145 G HN 0.344 nan 8.290 nan 0.000 0.545 146 D N 0.239 120.618 120.400 -0.034 0.000 2.104 146 D HA -0.094 4.545 4.640 -0.001 0.000 0.194 146 D C 2.251 178.600 176.300 0.081 0.000 0.994 146 D CA 0.973 54.968 54.000 -0.007 0.000 0.830 146 D CB -0.441 40.328 40.800 -0.051 0.000 0.959 146 D HN 0.263 nan 8.370 nan 0.000 0.452 147 H N 0.092 119.173 119.070 0.018 0.000 2.319 147 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 147 H C 2.166 177.374 175.328 -0.200 0.000 1.092 147 H CA 0.606 56.659 56.048 0.007 0.000 1.302 147 H CB -0.808 28.951 29.762 -0.005 0.000 1.373 147 H HN 0.095 nan 8.280 nan 0.000 0.497 148 L N 0.447 121.670 121.223 -0.000 0.000 2.042 148 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 148 L C 2.257 179.072 176.870 -0.092 0.000 1.076 148 L CA 1.907 56.702 54.840 -0.075 0.000 0.749 148 L CB -0.970 41.084 42.059 -0.009 0.000 0.893 148 L HN 0.184 nan 8.230 nan 0.000 0.432 149 T N -0.080 114.450 114.554 -0.040 0.000 2.684 149 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 149 T C 1.788 176.456 174.700 -0.052 0.000 1.036 149 T CA 1.616 63.697 62.100 -0.032 0.000 1.148 149 T CB -0.329 68.536 68.868 -0.004 0.000 0.863 149 T HN 0.416 nan 8.240 nan 0.000 0.436 150 N N 0.891 119.563 118.700 -0.047 0.000 2.084 150 N HA -0.018 4.721 4.740 -0.001 0.000 0.190 150 N C 1.962 177.351 175.510 -0.202 0.000 1.030 150 N CA 1.153 54.181 53.050 -0.038 0.000 0.849 150 N CB -0.302 38.276 38.487 0.151 0.000 1.012 150 N HN 0.384 nan 8.380 nan 0.000 0.423 151 I N 1.692 121.966 120.570 -0.494 0.000 2.226 151 I HA -0.265 3.904 4.170 -0.001 0.000 0.245 151 I C 2.364 178.347 176.117 -0.224 0.000 1.100 151 I CA 1.102 62.081 61.300 -0.535 0.000 1.374 151 I CB -0.262 37.325 38.000 -0.688 0.000 1.057 151 I HN 0.115 nan 8.210 nan 0.000 0.413 152 Q N 0.223 119.929 119.800 -0.156 0.000 2.124 152 Q HA -0.239 4.100 4.340 -0.001 0.000 0.202 152 Q C 2.329 178.300 176.000 -0.049 0.000 0.977 152 Q CA 1.446 57.203 55.803 -0.077 0.000 0.850 152 Q CB -0.263 28.445 28.738 -0.051 0.000 0.901 152 Q HN 0.408 nan 8.270 nan 0.000 0.429 153 R N 0.701 121.173 120.500 -0.047 0.000 2.092 153 R HA -0.116 4.224 4.340 -0.001 0.000 0.231 153 R C 2.026 178.319 176.300 -0.011 0.000 1.119 153 R CA 0.943 57.031 56.100 -0.020 0.000 0.970 153 R CB -0.091 30.203 30.300 -0.009 0.000 0.864 153 R HN 0.214 nan 8.270 nan 0.000 0.440 154 L N 0.358 121.569 121.223 -0.020 0.000 2.056 154 L HA -0.106 4.233 4.340 -0.001 0.000 0.207 154 L C 2.285 179.159 176.870 0.006 0.000 1.078 154 L CA 1.068 55.910 54.840 0.003 0.000 0.749 154 L CB -0.181 41.887 42.059 0.015 0.000 0.901 154 L HN 0.216 nan 8.230 nan 0.000 0.433 155 V N -4.144 115.763 119.914 -0.012 0.000 3.406 155 V HA 0.184 4.304 4.120 -0.001 0.000 0.263 155 V C 2.068 178.167 176.094 0.008 0.000 1.172 155 V CA 1.011 63.314 62.300 0.005 0.000 1.140 155 V CB -0.747 31.078 31.823 0.002 0.000 0.784 155 V HN 0.305 nan 8.190 nan 0.000 0.467 156 G N 0.495 109.295 108.800 0.001 0.000 2.403 156 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.216 156 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.216 156 G C 1.619 176.524 174.900 0.009 0.000 1.154 156 G CA 1.055 46.157 45.100 0.004 0.000 0.784 156 G HN 0.520 nan 8.290 nan 0.000 0.538 157 S N -0.295 115.412 115.700 0.011 0.000 2.345 157 S HA 0.076 4.545 4.470 -0.001 0.000 0.220 157 S C 0.827 175.439 174.600 0.019 0.000 1.031 157 S CA 0.796 59.005 58.200 0.015 0.000 0.996 157 S CB -0.006 63.205 63.200 0.018 0.000 0.882 157 S HN 0.450 nan 8.310 nan 0.000 0.445 158 Q N -1.668 118.146 119.800 0.024 0.000 2.418 158 Q HA 0.404 4.743 4.340 -0.001 0.000 0.240 158 Q C 0.016 176.038 176.000 0.036 0.000 0.859 158 Q CA -0.117 55.703 55.803 0.027 0.000 0.916 158 Q CB 1.736 30.491 28.738 0.029 0.000 1.448 158 Q HN 0.258 nan 8.270 nan 0.000 0.439 159 A N 2.250 125.091 122.820 0.035 0.000 1.858 159 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 159 A C 1.741 179.363 177.584 0.063 0.000 1.190 159 A CA 2.232 54.296 52.037 0.044 0.000 0.617 159 A CB -0.750 18.276 19.000 0.043 0.000 0.827 159 A HN 0.836 nan 8.150 nan 0.000 0.443 160 G N -0.196 108.640 108.800 0.059 0.000 2.433 160 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.216 160 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.216 160 G C 1.518 176.476 174.900 0.097 0.000 1.186 160 G CA 1.221 46.364 45.100 0.072 0.000 0.779 160 G HN 0.537 nan 8.290 nan 0.000 0.543 161 L N 1.674 122.942 121.223 0.076 0.000 2.012 161 L HA 0.069 4.408 4.340 -0.001 0.000 0.210 161 L C 2.745 179.703 176.870 0.147 0.000 1.073 161 L CA 2.633 57.534 54.840 0.102 0.000 0.748 161 L CB -1.027 41.069 42.059 0.062 0.000 0.891 161 L HN 0.168 nan 8.230 nan 0.000 0.431 162 G N -1.454 107.409 108.800 0.105 0.000 2.408 162 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.217 162 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.217 162 G C 1.509 176.484 174.900 0.126 0.000 1.150 162 G CA 0.725 45.884 45.100 0.099 0.000 0.776 162 G HN 0.550 nan 8.290 nan 0.000 0.542 163 E N -0.784 119.495 120.200 0.131 0.000 2.077 163 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 163 E C 2.022 178.735 176.600 0.189 0.000 0.989 163 E CA 0.773 57.264 56.400 0.151 0.000 0.800 163 E CB -0.283 29.509 29.700 0.152 0.000 0.746 163 E HN 0.502 nan 8.360 nan 0.000 0.452 164 Y N 1.060 121.403 120.300 0.072 0.000 2.097 164 Y HA -0.240 4.309 4.550 -0.001 0.000 0.282 164 Y C 1.947 177.870 175.900 0.038 0.000 1.152 164 Y CA 1.825 59.954 58.100 0.049 0.000 1.136 164 Y CB -0.317 38.163 38.460 0.034 0.000 0.975 164 Y HN 0.034 nan 8.280 nan 0.000 0.498 165 L N -1.318 119.953 121.223 0.079 0.000 2.083 165 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 165 L C 2.335 179.162 176.870 -0.072 0.000 1.083 165 L CA 1.490 56.312 54.840 -0.031 0.000 0.752 165 L CB -0.694 41.412 42.059 0.078 0.000 0.899 165 L HN 0.290 nan 8.230 nan 0.000 0.433 166 F N 0.787 120.658 119.950 -0.131 0.000 2.134 166 F HA -0.225 4.302 4.527 -0.001 0.000 0.299 166 F C 2.648 178.304 175.800 -0.241 0.000 1.097 166 F CA 1.718 59.614 58.000 -0.173 0.000 1.264 166 F CB -0.169 38.736 39.000 -0.159 0.000 1.001 166 F HN 0.073 nan 8.300 nan 0.000 0.479 167 E N 0.324 120.403 120.200 -0.203 0.000 2.106 167 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 167 E C 2.270 178.637 176.600 -0.388 0.000 0.984 167 E CA 0.885 57.100 56.400 -0.308 0.000 0.806 167 E CB -0.056 29.550 29.700 -0.157 0.000 0.750 167 E HN 0.304 nan 8.360 nan 0.000 0.458 168 R N -0.053 120.188 120.500 -0.432 0.000 2.073 168 R HA 0.033 4.372 4.340 -0.001 0.000 0.229 168 R C 2.434 178.542 176.300 -0.319 0.000 1.120 168 R CA 0.723 56.578 56.100 -0.409 0.000 0.967 168 R CB -0.316 29.668 30.300 -0.527 0.000 0.862 168 R HN 0.289 nan 8.270 nan 0.000 0.436 169 L N -0.795 120.237 121.223 -0.319 0.000 2.609 169 L HA 0.125 4.464 4.340 -0.001 0.000 0.230 169 L C 1.507 178.197 176.870 -0.300 0.000 1.087 169 L CA 0.428 55.119 54.840 -0.248 0.000 0.874 169 L CB 0.286 42.245 42.059 -0.166 0.000 1.114 169 L HN 0.067 nan 8.230 nan 0.000 0.488 170 T N -0.411 113.839 114.554 -0.508 0.000 3.071 170 T HA 0.270 4.620 4.350 -0.001 0.000 0.239 170 T C 0.901 175.251 174.700 -0.584 0.000 0.997 170 T CA 0.149 61.883 62.100 -0.610 0.000 1.134 170 T CB 0.340 68.584 68.868 -1.040 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 -0.701 0.000 2.949 171 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 171 L CA 0.000 54.545 54.840 -0.491 0.000 0.813 171 L CB 0.000 41.731 42.059 -0.547 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502