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 3np0_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSQIRQNYST EVEAAVNRLV NLYLRASYTY LSLGFYFDRD DVALCGVCAF DATA SEQUENCE FHELAEEKRE GAERLLKMQN QRGGRALFQD LQKPSQDEWG TTLDAMKAAI DATA SEQUENCE VLEKSLNQAL LDLHALGSAQ ADPHLCDFLE SHFLDEEVKL IKKMGDHLTN DATA SEQUENCE IQRLVGSQAG LGEYLFERLT LKHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 S N -0.562 115.132 115.700 -0.010 0.000 2.546 2 S HA 0.546 5.016 4.470 -0.001 0.000 0.274 2 S C -0.771 173.818 174.600 -0.018 0.000 1.121 2 S CA -0.502 57.688 58.200 -0.017 0.000 0.887 2 S CB 1.969 65.157 63.200 -0.020 0.000 1.094 2 S HN 0.739 nan 8.310 nan 0.000 0.474 3 Q N 2.341 122.127 119.800 -0.024 0.000 2.194 3 Q HA 0.352 4.691 4.340 -0.001 0.000 0.214 3 Q C 1.092 177.073 176.000 -0.031 0.000 0.838 3 Q CA 0.117 55.906 55.803 -0.023 0.000 0.972 3 Q CB 0.287 29.012 28.738 -0.021 0.000 1.131 3 Q HN 0.827 nan 8.270 nan 0.000 0.498 4 I N -4.142 116.403 120.570 -0.042 0.000 4.403 4 I HA 0.299 4.468 4.170 -0.001 0.000 0.331 4 I C 0.635 176.711 176.117 -0.067 0.000 1.327 4 I CA -0.520 60.745 61.300 -0.059 0.000 1.175 4 I CB 0.459 38.412 38.000 -0.078 0.000 1.165 4 I HN -0.153 nan 8.210 nan 0.000 0.413 5 R N 3.115 123.585 120.500 -0.049 0.000 2.484 5 R HA 0.181 4.520 4.340 -0.001 0.000 0.293 5 R C -0.505 175.787 176.300 -0.014 0.000 1.023 5 R CA 0.487 56.567 56.100 -0.033 0.000 1.037 5 R CB 0.384 30.692 30.300 0.013 0.000 0.951 5 R HN 0.513 nan 8.270 nan 0.000 0.418 6 Q N 3.729 123.522 119.800 -0.011 0.000 2.280 6 Q HA 0.051 4.390 4.340 -0.001 0.000 0.259 6 Q C -0.956 175.061 176.000 0.029 0.000 0.964 6 Q CA -0.384 55.418 55.803 -0.002 0.000 0.844 6 Q CB 1.148 29.868 28.738 -0.029 0.000 1.334 6 Q HN 0.942 nan 8.270 nan 0.000 0.423 7 N N 2.933 121.658 118.700 0.042 0.000 2.725 7 N HA -0.264 4.475 4.740 -0.001 0.000 0.249 7 N C -1.730 173.851 175.510 0.119 0.000 1.103 7 N CA 0.504 53.586 53.050 0.053 0.000 0.707 7 N CB -0.325 38.184 38.487 0.038 0.000 1.043 7 N HN 0.552 nan 8.380 nan 0.000 0.553 8 Y N 1.639 121.910 120.300 -0.047 0.000 2.464 8 Y HA 0.342 4.892 4.550 -0.001 0.000 0.326 8 Y C 0.174 176.045 175.900 -0.048 0.000 0.969 8 Y CA -0.558 57.510 58.100 -0.053 0.000 1.270 8 Y CB 0.491 38.909 38.460 -0.070 0.000 1.103 8 Y HN 0.189 nan 8.280 nan 0.000 0.491 9 S N 1.424 116.947 115.700 -0.295 0.000 2.585 9 S HA 0.060 4.529 4.470 -0.001 0.000 0.273 9 S C 1.353 175.754 174.600 -0.332 0.000 1.339 9 S CA 0.068 58.123 58.200 -0.241 0.000 1.028 9 S CB 1.160 64.252 63.200 -0.179 0.000 0.906 9 S HN 0.783 nan 8.310 nan 0.000 0.528 10 T N -0.403 114.036 114.554 -0.192 0.000 2.833 10 T HA -0.130 4.219 4.350 -0.001 0.000 0.269 10 T C 1.227 175.819 174.700 -0.180 0.000 1.054 10 T CA 1.465 63.465 62.100 -0.167 0.000 1.135 10 T CB -0.684 68.127 68.868 -0.094 0.000 0.869 10 T HN 0.695 nan 8.240 nan 0.000 0.466 11 E N 0.962 121.063 120.200 -0.165 0.000 2.051 11 E HA -0.014 4.336 4.350 -0.001 0.000 0.192 11 E C 2.394 178.888 176.600 -0.176 0.000 0.991 11 E CA 0.941 57.258 56.400 -0.138 0.000 0.799 11 E CB -0.659 28.978 29.700 -0.104 0.000 0.748 11 E HN 0.352 nan 8.360 nan 0.000 0.449 12 V N 1.023 120.777 119.914 -0.267 0.000 2.307 12 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 12 V C 2.369 178.259 176.094 -0.340 0.000 1.045 12 V CA 2.035 64.152 62.300 -0.306 0.000 1.024 12 V CB -0.443 31.145 31.823 -0.392 0.000 0.651 12 V HN 0.331 nan 8.190 nan 0.000 0.449 13 E N 0.377 120.274 120.200 -0.505 0.000 2.070 13 E HA -0.290 4.059 4.350 -0.001 0.000 0.197 13 E C 2.181 178.704 176.600 -0.129 0.000 1.004 13 E CA 1.772 58.007 56.400 -0.274 0.000 0.805 13 E CB -0.238 29.335 29.700 -0.211 0.000 0.744 13 E HN 0.567 nan 8.360 nan 0.000 0.451 14 A N 1.013 123.755 122.820 -0.129 0.000 1.898 14 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 14 A C 2.395 179.938 177.584 -0.069 0.000 1.181 14 A CA 1.708 53.695 52.037 -0.085 0.000 0.620 14 A CB -0.719 18.237 19.000 -0.073 0.000 0.819 14 A HN 0.432 nan 8.150 nan 0.000 0.442 15 A N -0.547 122.228 122.820 -0.076 0.000 1.933 15 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 15 A C 2.205 179.766 177.584 -0.038 0.000 1.175 15 A CA 1.727 53.735 52.037 -0.048 0.000 0.628 15 A CB -0.845 18.124 19.000 -0.051 0.000 0.814 15 A HN 0.364 nan 8.150 nan 0.000 0.444 16 V N 0.641 120.523 119.914 -0.052 0.000 2.343 16 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 16 V C 2.169 178.235 176.094 -0.047 0.000 1.051 16 V CA 2.312 64.586 62.300 -0.043 0.000 1.036 16 V CB -1.130 30.681 31.823 -0.020 0.000 0.654 16 V HN 0.660 nan 8.190 nan 0.000 0.451 17 N N -0.374 118.287 118.700 -0.066 0.000 2.120 17 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 17 N C 2.049 177.533 175.510 -0.042 0.000 1.024 17 N CA 1.097 54.089 53.050 -0.096 0.000 0.852 17 N CB -0.155 38.258 38.487 -0.123 0.000 1.003 17 N HN 0.408 nan 8.380 nan 0.000 0.424 18 R N 0.278 120.769 120.500 -0.015 0.000 2.092 18 R HA -0.069 4.270 4.340 -0.001 0.000 0.231 18 R C 1.981 178.320 176.300 0.064 0.000 1.119 18 R CA 0.716 56.829 56.100 0.022 0.000 0.970 18 R CB -0.336 29.973 30.300 0.016 0.000 0.864 18 R HN 0.191 nan 8.270 nan 0.000 0.440 19 L N 0.659 121.921 121.223 0.064 0.000 2.093 19 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 19 L C 2.054 179.047 176.870 0.206 0.000 1.085 19 L CA 1.388 56.311 54.840 0.138 0.000 0.755 19 L CB -0.220 41.882 42.059 0.072 0.000 0.904 19 L HN -0.102 nan 8.230 nan 0.000 0.435 20 V N -0.050 119.930 119.914 0.110 0.000 2.287 20 V HA -0.339 3.780 4.120 -0.001 0.000 0.248 20 V C 2.373 178.596 176.094 0.213 0.000 1.053 20 V CA 2.080 64.468 62.300 0.147 0.000 1.027 20 V CB -0.877 30.980 31.823 0.057 0.000 0.646 20 V HN 0.601 nan 8.190 nan 0.000 0.447 21 N N -0.344 118.451 118.700 0.159 0.000 2.104 21 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 21 N C 1.613 177.226 175.510 0.172 0.000 1.024 21 N CA 1.226 54.374 53.050 0.163 0.000 0.853 21 N CB -0.200 38.357 38.487 0.116 0.000 1.008 21 N HN 0.287 nan 8.380 nan 0.000 0.424 22 L N -0.377 120.951 121.223 0.176 0.000 2.046 22 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 22 L C 1.501 178.454 176.870 0.138 0.000 1.077 22 L CA 1.568 56.492 54.840 0.140 0.000 0.747 22 L CB -0.888 41.247 42.059 0.126 0.000 0.896 22 L HN 0.294 nan 8.230 nan 0.000 0.432 23 Y N -1.704 118.674 120.300 0.131 0.000 2.200 23 Y HA -0.221 4.328 4.550 -0.001 0.000 0.290 23 Y C 2.288 178.283 175.900 0.159 0.000 1.137 23 Y CA 0.992 59.189 58.100 0.161 0.000 1.163 23 Y CB -0.230 38.350 38.460 0.200 0.000 0.988 23 Y HN 0.054 nan 8.280 nan 0.000 0.518 24 L N -0.253 121.147 121.223 0.296 0.000 2.093 24 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 24 L C 2.483 179.466 176.870 0.190 0.000 1.085 24 L CA 1.511 56.483 54.840 0.219 0.000 0.755 24 L CB -1.232 40.943 42.059 0.193 0.000 0.904 24 L HN 0.202 nan 8.230 nan 0.000 0.435 25 R N -0.004 120.600 120.500 0.173 0.000 2.091 25 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 25 R C 2.089 178.457 176.300 0.114 0.000 1.136 25 R CA 1.571 57.773 56.100 0.170 0.000 0.959 25 R CB -0.111 30.260 30.300 0.119 0.000 0.856 25 R HN 0.335 nan 8.270 nan 0.000 0.437 26 A N -0.218 122.626 122.820 0.041 0.000 1.902 26 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 26 A C 2.269 179.865 177.584 0.021 0.000 1.181 26 A CA 1.904 53.893 52.037 -0.079 0.000 0.623 26 A CB -0.718 18.218 19.000 -0.107 0.000 0.818 26 A HN 0.453 nan 8.150 nan 0.000 0.443 27 S N -1.891 113.921 115.700 0.185 0.000 2.370 27 S HA -0.205 4.264 4.470 -0.001 0.000 0.226 27 S C 1.957 176.736 174.600 0.297 0.000 1.033 27 S CA 1.704 60.068 58.200 0.273 0.000 1.011 27 S CB -0.539 62.805 63.200 0.239 0.000 0.852 27 S HN 0.605 nan 8.310 nan 0.000 0.457 28 Y N 2.448 122.807 120.300 0.098 0.000 2.181 28 Y HA -0.051 4.498 4.550 -0.001 0.000 0.288 28 Y C 2.663 178.607 175.900 0.073 0.000 1.146 28 Y CA 1.808 59.968 58.100 0.099 0.000 1.164 28 Y CB -1.238 37.272 38.460 0.083 0.000 0.982 28 Y HN 0.284 nan 8.280 nan 0.000 0.515 29 T N -0.136 114.427 114.554 0.015 0.000 2.720 29 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 29 T C 1.619 176.132 174.700 -0.312 0.000 1.037 29 T CA 1.922 63.895 62.100 -0.212 0.000 1.144 29 T CB -0.604 68.046 68.868 -0.362 0.000 0.864 29 T HN 0.310 nan 8.240 nan 0.000 0.444 30 Y N 0.778 121.026 120.300 -0.086 0.000 2.293 30 Y HA 0.063 4.612 4.550 -0.001 0.000 0.291 30 Y C 2.120 178.073 175.900 0.088 0.000 1.137 30 Y CA -0.160 57.887 58.100 -0.088 0.000 1.202 30 Y CB -0.843 37.627 38.460 0.015 0.000 0.990 30 Y HN 0.109 nan 8.280 nan 0.000 0.537 31 L N -0.826 120.623 121.223 0.378 0.000 2.012 31 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 31 L C 2.612 179.803 176.870 0.534 0.000 1.073 31 L CA 2.176 57.330 54.840 0.524 0.000 0.748 31 L CB -1.056 41.294 42.059 0.486 0.000 0.891 31 L HN 0.187 nan 8.230 nan 0.000 0.431 32 S N -1.096 114.783 115.700 0.298 0.000 2.368 32 S HA -0.150 4.319 4.470 -0.001 0.000 0.224 32 S C 2.080 176.827 174.600 0.244 0.000 1.029 32 S CA 1.434 59.824 58.200 0.317 0.000 0.988 32 S CB -0.427 62.935 63.200 0.271 0.000 0.838 32 S HN 0.462 nan 8.310 nan 0.000 0.462 33 L N 0.930 122.022 121.223 -0.218 0.000 2.012 33 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 33 L C 2.816 179.763 176.870 0.128 0.000 1.073 33 L CA 1.493 56.027 54.840 -0.509 0.000 0.748 33 L CB -1.020 40.365 42.059 -1.122 0.000 0.891 33 L HN 0.512 nan 8.230 nan 0.000 0.431 34 G N -0.861 107.938 108.800 -0.002 0.000 2.421 34 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 34 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 34 G C 1.346 176.175 174.900 -0.119 0.000 1.171 34 G CA 0.562 45.410 45.100 -0.420 0.000 0.775 34 G HN 0.210 nan 8.290 nan 0.000 0.543 35 F N -0.453 119.668 119.950 0.286 0.000 2.234 35 F HA 0.041 4.567 4.527 -0.001 0.000 0.299 35 F C 2.286 178.238 175.800 0.252 0.000 1.087 35 F CA 0.688 58.879 58.000 0.319 0.000 1.340 35 F CB -0.546 38.643 39.000 0.315 0.000 1.031 35 F HN 0.250 nan 8.300 nan 0.000 0.500 36 Y N -0.458 120.023 120.300 0.302 0.000 2.165 36 Y HA -0.273 4.276 4.550 -0.001 0.000 0.286 36 Y C 1.835 177.725 175.900 -0.018 0.000 1.155 36 Y CA 1.557 59.735 58.100 0.129 0.000 1.164 36 Y CB -0.855 37.700 38.460 0.158 0.000 0.978 36 Y HN 0.002 nan 8.280 nan 0.000 0.513 37 F N 0.057 120.065 119.950 0.097 0.000 2.748 37 F HA -0.003 4.524 4.527 -0.001 0.000 0.299 37 F C 1.786 177.575 175.800 -0.018 0.000 1.154 37 F CA 1.373 59.366 58.000 -0.012 0.000 1.446 37 F CB -0.263 38.817 39.000 0.134 0.000 1.112 37 F HN 0.161 nan 8.300 nan 0.000 0.584 38 D N -0.301 120.189 120.400 0.149 0.000 2.339 38 D HA 0.017 4.656 4.640 -0.001 0.000 0.217 38 D C 0.667 177.027 176.300 0.101 0.000 1.050 38 D CA 0.029 54.112 54.000 0.138 0.000 0.856 38 D CB 0.170 41.078 40.800 0.180 0.000 0.922 38 D HN -0.003 nan 8.370 nan 0.000 0.518 39 R N 1.083 121.593 120.500 0.017 0.000 2.640 39 R HA -0.002 4.337 4.340 -0.001 0.000 0.270 39 R C 1.411 177.702 176.300 -0.015 0.000 1.024 39 R CA 0.730 56.819 56.100 -0.018 0.000 1.085 39 R CB 0.436 30.656 30.300 -0.132 0.000 0.963 39 R HN 0.351 nan 8.270 nan 0.000 0.426 40 D N 2.217 122.624 120.400 0.011 0.000 2.263 40 D HA -0.189 4.450 4.640 -0.001 0.000 0.208 40 D C 0.398 176.697 176.300 -0.002 0.000 0.971 40 D CA 1.191 55.201 54.000 0.016 0.000 0.867 40 D CB 0.014 40.828 40.800 0.024 0.000 0.929 40 D HN 0.621 nan 8.370 nan 0.000 0.492 41 D N 0.428 120.811 120.400 -0.027 0.000 2.328 41 D HA -0.006 4.633 4.640 -0.001 0.000 0.221 41 D C 1.627 177.889 176.300 -0.063 0.000 1.072 41 D CA -0.131 53.849 54.000 -0.032 0.000 0.850 41 D CB 0.563 41.347 40.800 -0.026 0.000 0.922 41 D HN 0.270 nan 8.370 nan 0.000 0.516 42 V N 0.152 120.006 119.914 -0.100 0.000 3.134 42 V HA 0.399 4.518 4.120 -0.001 0.000 0.222 42 V C 1.013 177.118 176.094 0.019 0.000 1.247 42 V CA 0.335 62.560 62.300 -0.125 0.000 1.281 42 V CB -0.620 30.930 31.823 -0.455 0.000 1.169 42 V HN 0.317 nan 8.190 nan 0.000 0.512 43 A N 0.902 123.743 122.820 0.034 0.000 2.578 43 A HA -0.192 4.127 4.320 -0.001 0.000 0.298 43 A C -0.160 177.511 177.584 0.146 0.000 1.472 43 A CA 0.801 52.892 52.037 0.090 0.000 0.734 43 A CB -2.021 17.022 19.000 0.072 0.000 1.091 43 A HN 0.481 nan 8.150 nan 0.000 0.426 44 L N 0.529 121.871 121.223 0.199 0.000 2.408 44 L HA 0.223 4.563 4.340 -0.001 0.000 0.257 44 L C 1.626 178.576 176.870 0.132 0.000 1.053 44 L CA -0.374 54.579 54.840 0.188 0.000 0.922 44 L CB 1.082 43.295 42.059 0.257 0.000 1.261 44 L HN 0.940 nan 8.230 nan 0.000 0.458 45 C N -0.671 118.701 119.300 0.120 0.000 2.435 45 C HA -0.019 4.441 4.460 -0.001 0.000 0.279 45 C C 2.434 177.434 174.990 0.017 0.000 1.321 45 C CA 0.823 59.901 59.018 0.099 0.000 1.752 45 C CB -1.119 26.698 27.740 0.128 0.000 1.959 45 C HN 0.820 nan 8.230 nan 0.000 0.500 46 G N 0.950 109.746 108.800 -0.006 0.000 2.432 46 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.219 46 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.219 46 G C 1.615 176.326 174.900 -0.315 0.000 1.135 46 G CA 1.388 46.266 45.100 -0.369 0.000 0.767 46 G HN 0.530 nan 8.290 nan 0.000 0.550 47 V N 0.036 119.792 119.914 -0.263 0.000 2.407 47 V HA -0.139 3.981 4.120 -0.001 0.000 0.245 47 V C 2.882 178.827 176.094 -0.247 0.000 1.041 47 V CA 1.313 63.360 62.300 -0.422 0.000 1.040 47 V CB -0.588 30.790 31.823 -0.741 0.000 0.671 47 V HN 0.550 nan 8.190 nan 0.000 0.455 48 C N 0.865 120.119 119.300 -0.076 0.000 2.393 48 C HA -0.198 4.261 4.460 -0.001 0.000 0.276 48 C C 3.128 178.009 174.990 -0.182 0.000 1.215 48 C CA 1.267 60.224 59.018 -0.102 0.000 1.743 48 C CB -1.176 26.545 27.740 -0.033 0.000 2.044 48 C HN 0.580 nan 8.230 nan 0.000 0.464 49 A N -0.799 121.952 122.820 -0.116 0.000 1.902 49 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 49 A C 2.036 179.543 177.584 -0.129 0.000 1.181 49 A CA 1.829 53.810 52.037 -0.094 0.000 0.623 49 A CB -1.091 17.836 19.000 -0.123 0.000 0.818 49 A HN 0.704 nan 8.150 nan 0.000 0.443 50 F N -0.235 119.494 119.950 -0.368 0.000 2.069 50 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 50 F C 1.841 177.388 175.800 -0.422 0.000 1.113 50 F CA 1.868 59.593 58.000 -0.457 0.000 1.214 50 F CB -0.383 38.210 39.000 -0.677 0.000 0.978 50 F HN 0.209 nan 8.300 nan 0.000 0.474 51 F N -0.266 119.559 119.950 -0.209 0.000 2.259 51 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 51 F C 2.538 178.190 175.800 -0.247 0.000 1.088 51 F CA 1.565 59.379 58.000 -0.309 0.000 1.358 51 F CB -1.373 37.570 39.000 -0.095 0.000 1.040 51 F HN 0.134 nan 8.300 nan 0.000 0.505 52 H N -1.264 117.805 119.070 -0.002 0.000 2.428 52 H HA -0.128 4.427 4.556 -0.001 0.000 0.296 52 H C 2.093 177.361 175.328 -0.100 0.000 1.062 52 H CA 0.959 56.985 56.048 -0.037 0.000 1.350 52 H CB 0.145 29.862 29.762 -0.075 0.000 1.403 52 H HN 0.115 nan 8.280 nan 0.000 0.533 53 E N 1.471 121.627 120.200 -0.074 0.000 2.085 53 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 53 E C 1.973 178.441 176.600 -0.220 0.000 0.994 53 E CA 1.042 57.349 56.400 -0.155 0.000 0.801 53 E CB -0.359 29.206 29.700 -0.226 0.000 0.743 53 E HN 0.458 nan 8.360 nan 0.000 0.453 54 L N -0.103 120.878 121.223 -0.403 0.000 2.093 54 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 54 L C 2.560 179.305 176.870 -0.209 0.000 1.085 54 L CA 0.953 55.474 54.840 -0.531 0.000 0.755 54 L CB -0.674 40.648 42.059 -1.229 0.000 0.904 54 L HN 0.245 nan 8.230 nan 0.000 0.435 55 A N 0.103 122.922 122.820 -0.001 0.000 1.908 55 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 55 A C 2.267 179.930 177.584 0.131 0.000 1.181 55 A CA 2.132 54.294 52.037 0.208 0.000 0.627 55 A CB -0.553 18.623 19.000 0.294 0.000 0.818 55 A HN 0.500 nan 8.150 nan 0.000 0.445 56 E N -0.235 120.001 120.200 0.060 0.000 2.051 56 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 56 E C 1.932 178.554 176.600 0.037 0.000 0.991 56 E CA 1.344 57.768 56.400 0.041 0.000 0.799 56 E CB -0.173 29.531 29.700 0.006 0.000 0.748 56 E HN 0.740 nan 8.360 nan 0.000 0.449 57 E N 0.053 120.250 120.200 -0.004 0.000 2.085 57 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 57 E C 2.114 178.771 176.600 0.096 0.000 0.994 57 E CA 0.984 57.382 56.400 -0.002 0.000 0.801 57 E CB 0.089 29.747 29.700 -0.069 0.000 0.743 57 E HN 0.081 nan 8.360 nan 0.000 0.453 58 K N 0.626 121.122 120.400 0.160 0.000 2.103 58 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 58 K C 2.041 178.839 176.600 0.331 0.000 1.052 58 K CA 0.768 57.245 56.287 0.316 0.000 0.945 58 K CB -0.346 32.325 32.500 0.285 0.000 0.722 58 K HN 0.088 nan 8.250 nan 0.000 0.443 59 R N 1.719 122.349 120.500 0.216 0.000 2.073 59 R HA -0.141 4.198 4.340 -0.001 0.000 0.234 59 R C 1.829 178.221 176.300 0.152 0.000 1.134 59 R CA 1.722 57.928 56.100 0.178 0.000 0.952 59 R CB -0.044 30.331 30.300 0.124 0.000 0.850 59 R HN 0.230 nan 8.270 nan 0.000 0.433 60 E N -0.750 119.516 120.200 0.110 0.000 2.118 60 E HA -0.144 4.206 4.350 -0.001 0.000 0.195 60 E C 1.906 178.548 176.600 0.070 0.000 0.992 60 E CA 1.143 57.584 56.400 0.068 0.000 0.804 60 E CB -0.233 29.477 29.700 0.018 0.000 0.741 60 E HN 0.627 nan 8.360 nan 0.000 0.458 61 G N 1.219 110.072 108.800 0.088 0.000 2.421 61 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.216 61 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.216 61 G C 1.702 176.671 174.900 0.115 0.000 1.171 61 G CA 0.933 46.055 45.100 0.037 0.000 0.775 61 G HN 0.361 nan 8.290 nan 0.000 0.543 62 A N 0.945 123.862 122.820 0.162 0.000 1.908 62 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 62 A C 2.177 179.862 177.584 0.169 0.000 1.181 62 A CA 2.082 54.223 52.037 0.173 0.000 0.627 62 A CB -0.463 18.688 19.000 0.253 0.000 0.818 62 A HN 0.481 nan 8.150 nan 0.000 0.445 63 E N -0.716 119.581 120.200 0.161 0.000 2.110 63 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 63 E C 2.352 179.046 176.600 0.157 0.000 0.988 63 E CA 1.004 57.490 56.400 0.145 0.000 0.804 63 E CB -0.162 29.605 29.700 0.111 0.000 0.745 63 E HN 0.523 nan 8.360 nan 0.000 0.458 64 R N 0.420 121.038 120.500 0.196 0.000 2.081 64 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 64 R C 2.470 179.005 176.300 0.392 0.000 1.131 64 R CA 0.906 57.184 56.100 0.297 0.000 0.960 64 R CB -0.338 30.162 30.300 0.334 0.000 0.856 64 R HN 0.182 nan 8.270 nan 0.000 0.436 65 L N 0.602 122.036 121.223 0.351 0.000 2.042 65 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 65 L C 2.368 179.251 176.870 0.023 0.000 1.076 65 L CA 1.297 56.230 54.840 0.156 0.000 0.749 65 L CB -0.382 41.692 42.059 0.024 0.000 0.893 65 L HN 0.196 nan 8.230 nan 0.000 0.432 66 L N -0.433 120.829 121.223 0.065 0.000 2.056 66 L HA -0.220 4.119 4.340 -0.001 0.000 0.207 66 L C 2.677 179.556 176.870 0.014 0.000 1.078 66 L CA 1.228 56.090 54.840 0.036 0.000 0.749 66 L CB -0.448 41.682 42.059 0.118 0.000 0.901 66 L HN 0.228 nan 8.230 nan 0.000 0.433 67 K N 0.021 120.448 120.400 0.045 0.000 2.063 67 K HA -0.246 4.073 4.320 -0.001 0.000 0.208 67 K C 2.290 178.858 176.600 -0.053 0.000 1.048 67 K CA 1.482 57.783 56.287 0.023 0.000 0.928 67 K CB -0.103 32.439 32.500 0.071 0.000 0.713 67 K HN 0.128 nan 8.250 nan 0.000 0.442 68 M N 1.163 120.692 119.600 -0.118 0.000 2.117 68 M HA -0.206 4.273 4.480 -0.001 0.000 0.262 68 M C 2.121 178.230 176.300 -0.319 0.000 1.065 68 M CA 1.828 56.934 55.300 -0.323 0.000 1.114 68 M CB -0.477 31.597 32.600 -0.877 0.000 1.361 68 M HN 0.232 nan 8.290 nan 0.000 0.408 69 Q N 1.046 120.710 119.800 -0.227 0.000 2.045 69 Q HA -0.210 4.129 4.340 -0.001 0.000 0.206 69 Q C 1.612 177.494 176.000 -0.196 0.000 0.991 69 Q CA 2.556 58.255 55.803 -0.172 0.000 0.851 69 Q CB -0.345 28.343 28.738 -0.083 0.000 0.911 69 Q HN 0.530 nan 8.270 nan 0.000 0.418 70 N N -0.263 118.356 118.700 -0.135 0.000 2.188 70 N HA -0.131 4.609 4.740 -0.001 0.000 0.184 70 N C 1.631 177.047 175.510 -0.157 0.000 1.018 70 N CA 1.323 54.305 53.050 -0.113 0.000 0.858 70 N CB -0.178 38.274 38.487 -0.057 0.000 0.989 70 N HN 0.427 nan 8.380 nan 0.000 0.426 71 Q N -0.037 119.656 119.800 -0.179 0.000 2.181 71 Q HA -0.018 4.321 4.340 -0.001 0.000 0.205 71 Q C 1.329 177.149 176.000 -0.299 0.000 0.980 71 Q CA 0.986 56.671 55.803 -0.198 0.000 0.862 71 Q CB 0.109 28.744 28.738 -0.173 0.000 0.905 71 Q HN 0.199 nan 8.270 nan 0.000 0.429 72 R N -1.091 119.139 120.500 -0.451 0.000 2.297 72 R HA 0.078 4.417 4.340 -0.001 0.000 0.197 72 R C 1.165 177.179 176.300 -0.477 0.000 0.943 72 R CA 0.841 56.546 56.100 -0.658 0.000 1.038 72 R CB 0.445 29.916 30.300 -1.382 0.000 0.957 72 R HN 0.438 nan 8.270 nan 0.000 0.484 73 G N 0.127 108.751 108.800 -0.295 0.000 2.157 73 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.248 73 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.248 73 G C 0.525 175.394 174.900 -0.052 0.000 0.979 73 G CA 0.085 45.101 45.100 -0.140 0.000 0.650 73 G HN 0.598 nan 8.290 nan 0.000 0.529 74 G N -0.819 107.951 108.800 -0.049 0.000 2.616 74 G HA2 0.564 4.523 3.960 -0.001 0.000 0.268 74 G HA3 0.564 4.523 3.960 -0.001 0.000 0.268 74 G C -0.107 174.806 174.900 0.022 0.000 1.213 74 G CA -0.579 44.597 45.100 0.127 0.000 0.926 74 G HN 0.315 nan 8.290 nan 0.000 0.523 75 R N -0.122 120.389 120.500 0.017 0.000 2.439 75 R HA 0.492 4.831 4.340 -0.001 0.000 0.310 75 R C 0.049 176.307 176.300 -0.070 0.000 0.955 75 R CA -0.728 55.359 56.100 -0.022 0.000 0.853 75 R CB 1.391 31.684 30.300 -0.012 0.000 1.171 75 R HN 0.651 nan 8.270 nan 0.000 0.449 76 A N 3.572 126.327 122.820 -0.108 0.000 2.520 76 A HA 0.231 4.551 4.320 -0.001 0.000 0.245 76 A C -0.360 177.041 177.584 -0.305 0.000 1.072 76 A CA 0.042 51.914 52.037 -0.276 0.000 0.761 76 A CB 0.088 18.909 19.000 -0.299 0.000 1.004 76 A HN 0.488 nan 8.150 nan 0.000 0.499 77 L N 3.611 124.588 121.223 -0.410 0.000 2.372 77 L HA 0.664 5.003 4.340 -0.001 0.000 0.274 77 L C -1.291 175.362 176.870 -0.361 0.000 0.988 77 L CA -0.203 54.482 54.840 -0.258 0.000 0.833 77 L CB 0.985 42.973 42.059 -0.119 0.000 1.236 77 L HN 0.581 nan 8.230 nan 0.000 0.410 78 F N 3.221 123.183 119.950 0.019 0.000 2.399 78 F HA 0.641 5.167 4.527 -0.001 0.000 0.334 78 F C 0.537 176.349 175.800 0.020 0.000 1.097 78 F CA -0.312 57.701 58.000 0.021 0.000 1.076 78 F CB 1.296 40.306 39.000 0.018 0.000 1.162 78 F HN 0.388 nan 8.300 nan 0.000 0.495 79 Q N 0.924 120.849 119.800 0.208 0.000 2.445 79 Q HA 0.286 4.626 4.340 -0.001 0.000 0.281 79 Q C -1.033 175.041 176.000 0.122 0.000 1.101 79 Q CA -0.999 54.881 55.803 0.127 0.000 0.833 79 Q CB 1.454 30.243 28.738 0.084 0.000 1.416 79 Q HN 0.511 nan 8.270 nan 0.000 0.451 80 D N 1.059 121.511 120.400 0.086 0.000 2.478 80 D HA 0.041 4.680 4.640 -0.001 0.000 0.234 80 D C -0.170 176.181 176.300 0.085 0.000 1.154 80 D CA 0.605 54.648 54.000 0.072 0.000 0.874 80 D CB 0.608 41.444 40.800 0.060 0.000 1.198 80 D HN 0.220 nan 8.370 nan 0.000 0.455 81 L N 2.418 123.688 121.223 0.077 0.000 2.262 81 L HA 0.148 4.487 4.340 -0.001 0.000 0.288 81 L C 0.913 177.881 176.870 0.162 0.000 1.035 81 L CA -0.724 54.180 54.840 0.107 0.000 0.820 81 L CB 0.844 42.930 42.059 0.044 0.000 1.204 81 L HN 0.288 nan 8.230 nan 0.000 0.424 82 Q N 4.035 123.929 119.800 0.157 0.000 2.364 82 Q HA 0.186 4.525 4.340 -0.001 0.000 0.267 82 Q C -0.345 175.785 176.000 0.216 0.000 0.999 82 Q CA -0.613 55.280 55.803 0.150 0.000 0.886 82 Q CB 0.943 29.736 28.738 0.092 0.000 1.243 82 Q HN 0.532 nan 8.270 nan 0.000 0.415 83 K N 1.836 122.332 120.400 0.159 0.000 2.336 83 K HA 0.246 4.565 4.320 -0.001 0.000 0.262 83 K C -2.361 174.206 176.600 -0.055 0.000 0.992 83 K CA -1.206 55.098 56.287 0.028 0.000 0.927 83 K CB -0.302 32.195 32.500 -0.005 0.000 0.956 83 K HN 0.333 nan 8.250 nan 0.000 0.495 84 P HA -0.073 nan 4.420 nan 0.000 0.269 84 P C 0.319 177.604 177.300 -0.026 0.000 1.217 84 P CA -0.193 62.893 63.100 -0.024 0.000 0.783 84 P CB 0.741 32.490 31.700 0.082 0.000 0.898 85 S N -0.591 115.125 115.700 0.027 0.000 2.447 85 S HA -0.065 4.405 4.470 -0.001 0.000 0.233 85 S C 0.604 175.026 174.600 -0.296 0.000 1.006 85 S CA 0.740 58.889 58.200 -0.086 0.000 0.957 85 S CB -0.333 62.857 63.200 -0.018 0.000 0.773 85 S HN 0.398 nan 8.310 nan 0.000 0.507 86 Q N 0.120 119.549 119.800 -0.619 0.000 2.451 86 Q HA 0.426 4.765 4.340 -0.001 0.000 0.281 86 Q C -0.636 174.829 176.000 -0.891 0.000 1.099 86 Q CA -0.578 54.645 55.803 -0.967 0.000 0.806 86 Q CB 1.858 29.583 28.738 -1.689 0.000 1.419 86 Q HN 0.143 nan 8.270 nan 0.000 0.427 87 D N 0.383 120.387 120.400 -0.660 0.000 2.338 87 D HA 0.069 4.708 4.640 -0.001 0.000 0.208 87 D C -0.419 175.578 176.300 -0.504 0.000 0.997 87 D CA 0.798 54.544 54.000 -0.424 0.000 0.880 87 D CB 1.077 41.739 40.800 -0.229 0.000 0.980 87 D HN 0.425 nan 8.370 nan 0.000 0.509 88 E N -0.797 118.965 120.200 -0.730 0.000 2.266 88 E HA 0.264 4.613 4.350 -0.001 0.000 0.268 88 E C -0.499 175.440 176.600 -1.102 0.000 0.879 88 E CA -0.584 55.369 56.400 -0.744 0.000 0.762 88 E CB 1.843 31.369 29.700 -0.289 0.000 1.199 88 E HN 0.025 nan 8.360 nan 0.000 0.422 89 W N 1.744 122.199 121.300 -1.407 0.000 3.005 89 W HA 0.310 4.970 4.660 -0.001 0.000 0.374 89 W C 1.078 177.333 176.519 -0.440 0.000 1.076 89 W CA 0.300 57.145 57.345 -0.834 0.000 1.794 89 W CB 0.937 29.968 29.460 -0.715 0.000 1.113 89 W HN 0.974 nan 8.180 nan 0.000 0.584 90 G N 1.114 109.798 108.800 -0.194 0.000 2.527 90 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.268 90 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.268 90 G C 0.406 175.472 174.900 0.277 0.000 1.175 90 G CA 0.350 45.507 45.100 0.094 0.000 0.962 90 G HN 0.250 nan 8.290 nan 0.000 0.560 91 T N -2.735 111.977 114.554 0.263 0.000 2.824 91 T HA 0.565 4.914 4.350 -0.001 0.000 0.277 91 T C 1.636 176.626 174.700 0.483 0.000 0.975 91 T CA 0.983 63.280 62.100 0.328 0.000 0.966 91 T CB 1.037 70.021 68.868 0.193 0.000 1.054 91 T HN 1.015 nan 8.240 nan 0.000 0.533 92 T N 0.756 115.580 114.554 0.449 0.000 2.759 92 T HA -0.100 4.250 4.350 -0.001 0.000 0.269 92 T C 1.826 176.613 174.700 0.145 0.000 1.042 92 T CA 1.120 63.382 62.100 0.270 0.000 1.140 92 T CB -0.475 68.413 68.868 0.034 0.000 0.864 92 T HN 0.496 nan 8.240 nan 0.000 0.455 93 L N 1.026 122.296 121.223 0.079 0.000 1.989 93 L HA -0.181 4.158 4.340 -0.001 0.000 0.211 93 L C 2.247 179.178 176.870 0.101 0.000 1.071 93 L CA 1.874 56.732 54.840 0.030 0.000 0.749 93 L CB -0.504 41.559 42.059 0.006 0.000 0.890 93 L HN 0.216 nan 8.230 nan 0.000 0.431 94 D N 0.096 120.585 120.400 0.148 0.000 2.123 94 D HA -0.201 4.438 4.640 -0.001 0.000 0.196 94 D C 2.109 178.535 176.300 0.210 0.000 0.992 94 D CA 1.561 55.656 54.000 0.158 0.000 0.833 94 D CB -0.017 40.878 40.800 0.158 0.000 0.954 94 D HN 0.498 nan 8.370 nan 0.000 0.455 95 A N 0.589 123.593 122.820 0.305 0.000 1.898 95 A HA -0.139 4.180 4.320 -0.001 0.000 0.216 95 A C 2.155 179.910 177.584 0.286 0.000 1.181 95 A CA 1.479 53.700 52.037 0.306 0.000 0.620 95 A CB -0.444 18.888 19.000 0.553 0.000 0.819 95 A HN 0.135 nan 8.150 nan 0.000 0.442 96 M N -0.072 119.710 119.600 0.304 0.000 2.175 96 M HA -0.054 4.425 4.480 -0.001 0.000 0.264 96 M C 1.789 178.201 176.300 0.186 0.000 1.063 96 M CA 1.659 57.123 55.300 0.274 0.000 1.119 96 M CB -0.365 32.294 32.600 0.098 0.000 1.377 96 M HN 0.368 nan 8.290 nan 0.000 0.415 97 K N -0.553 119.926 120.400 0.131 0.000 2.026 97 K HA -0.082 4.237 4.320 -0.001 0.000 0.208 97 K C 1.987 178.649 176.600 0.103 0.000 1.048 97 K CA 1.484 57.830 56.287 0.098 0.000 0.929 97 K CB -0.453 32.093 32.500 0.077 0.000 0.713 97 K HN 0.426 nan 8.250 nan 0.000 0.439 98 A N 1.430 124.319 122.820 0.114 0.000 1.933 98 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 98 A C 2.350 179.959 177.584 0.042 0.000 1.175 98 A CA 1.815 53.905 52.037 0.088 0.000 0.628 98 A CB -0.659 18.427 19.000 0.143 0.000 0.814 98 A HN 0.343 nan 8.150 nan 0.000 0.444 99 A N -0.371 122.506 122.820 0.095 0.000 1.902 99 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 99 A C 2.171 179.868 177.584 0.189 0.000 1.181 99 A CA 1.467 53.623 52.037 0.198 0.000 0.623 99 A CB -0.505 18.814 19.000 0.531 0.000 0.818 99 A HN 0.552 nan 8.150 nan 0.000 0.443 100 I N -0.019 120.647 120.570 0.160 0.000 2.353 100 I HA -0.160 4.010 4.170 -0.001 0.000 0.248 100 I C 2.391 178.554 176.117 0.076 0.000 1.119 100 I CA 1.467 62.838 61.300 0.117 0.000 1.417 100 I CB 0.127 38.186 38.000 0.098 0.000 1.078 100 I HN 0.285 nan 8.210 nan 0.000 0.421 101 V N 0.112 120.063 119.914 0.061 0.000 2.548 101 V HA -0.193 3.926 4.120 -0.001 0.000 0.249 101 V C 2.251 178.359 176.094 0.023 0.000 1.055 101 V CA 1.603 63.927 62.300 0.039 0.000 1.065 101 V CB -0.416 31.428 31.823 0.035 0.000 0.681 101 V HN 0.457 nan 8.190 nan 0.000 0.462 102 L N 0.966 122.194 121.223 0.009 0.000 2.017 102 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 102 L C 2.600 179.467 176.870 -0.005 0.000 1.073 102 L CA 2.296 57.117 54.840 -0.032 0.000 0.745 102 L CB -1.121 40.861 42.059 -0.128 0.000 0.894 102 L HN 0.350 nan 8.230 nan 0.000 0.432 103 E N 0.076 120.306 120.200 0.050 0.000 2.106 103 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 103 E C 2.206 178.828 176.600 0.038 0.000 0.984 103 E CA 1.145 57.578 56.400 0.056 0.000 0.806 103 E CB -0.209 29.549 29.700 0.096 0.000 0.750 103 E HN 0.565 nan 8.360 nan 0.000 0.458 104 K N 0.814 121.237 120.400 0.039 0.000 2.097 104 K HA -0.106 4.214 4.320 -0.001 0.000 0.206 104 K C 2.359 178.976 176.600 0.028 0.000 1.049 104 K CA 1.482 57.790 56.287 0.034 0.000 0.933 104 K CB -0.142 32.377 32.500 0.032 0.000 0.717 104 K HN 0.097 nan 8.250 nan 0.000 0.442 105 S N 1.156 116.867 115.700 0.018 0.000 2.383 105 S HA -0.086 4.383 4.470 -0.001 0.000 0.227 105 S C 2.034 176.642 174.600 0.015 0.000 1.026 105 S CA 0.730 58.938 58.200 0.014 0.000 0.981 105 S CB -0.477 62.725 63.200 0.003 0.000 0.818 105 S HN 0.185 nan 8.310 nan 0.000 0.472 106 L N 1.838 123.056 121.223 -0.009 0.000 2.056 106 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 106 L C 2.985 179.901 176.870 0.076 0.000 1.078 106 L CA 1.709 56.539 54.840 -0.016 0.000 0.749 106 L CB -0.921 41.038 42.059 -0.167 0.000 0.901 106 L HN 0.529 nan 8.230 nan 0.000 0.433 107 N N -0.183 118.559 118.700 0.070 0.000 2.104 107 N HA -0.277 4.463 4.740 -0.001 0.000 0.190 107 N C 1.990 177.545 175.510 0.075 0.000 1.024 107 N CA 1.291 54.393 53.050 0.086 0.000 0.853 107 N CB 0.135 38.660 38.487 0.063 0.000 1.008 107 N HN 0.218 nan 8.380 nan 0.000 0.424 108 Q N 0.943 120.777 119.800 0.056 0.000 2.124 108 Q HA -0.009 4.330 4.340 -0.001 0.000 0.202 108 Q C 1.789 177.824 176.000 0.059 0.000 0.977 108 Q CA 1.794 57.626 55.803 0.049 0.000 0.850 108 Q CB -0.475 28.285 28.738 0.037 0.000 0.901 108 Q HN 0.435 nan 8.270 nan 0.000 0.429 109 A N -0.032 122.830 122.820 0.070 0.000 1.933 109 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 109 A C 2.098 179.738 177.584 0.094 0.000 1.175 109 A CA 1.343 53.428 52.037 0.081 0.000 0.628 109 A CB -0.724 18.334 19.000 0.096 0.000 0.814 109 A HN 0.445 nan 8.150 nan 0.000 0.444 110 L N -0.681 120.615 121.223 0.121 0.000 2.046 110 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 110 L C 2.573 179.507 176.870 0.107 0.000 1.077 110 L CA 1.167 56.076 54.840 0.116 0.000 0.747 110 L CB -0.613 41.539 42.059 0.155 0.000 0.896 110 L HN 0.375 nan 8.230 nan 0.000 0.432 111 L N -0.531 120.745 121.223 0.087 0.000 2.046 111 L HA -0.228 4.112 4.340 -0.001 0.000 0.208 111 L C 2.287 179.212 176.870 0.093 0.000 1.077 111 L CA 1.094 55.980 54.840 0.077 0.000 0.747 111 L CB -0.687 41.398 42.059 0.044 0.000 0.896 111 L HN 0.279 nan 8.230 nan 0.000 0.432 112 D N 0.059 120.502 120.400 0.071 0.000 2.117 112 D HA -0.189 4.450 4.640 -0.001 0.000 0.197 112 D C 2.063 178.397 176.300 0.057 0.000 0.987 112 D CA 1.095 55.129 54.000 0.057 0.000 0.829 112 D CB -0.194 40.631 40.800 0.042 0.000 0.961 112 D HN 0.137 nan 8.370 nan 0.000 0.460 113 L N 0.501 121.761 121.223 0.062 0.000 2.056 113 L HA -0.143 4.196 4.340 -0.001 0.000 0.207 113 L C 2.201 179.105 176.870 0.056 0.000 1.078 113 L CA 1.758 56.623 54.840 0.042 0.000 0.749 113 L CB -0.688 41.388 42.059 0.029 0.000 0.901 113 L HN 0.141 nan 8.230 nan 0.000 0.433 114 H N -0.289 118.792 119.070 0.018 0.000 2.353 114 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 114 H C 1.934 177.273 175.328 0.018 0.000 1.090 114 H CA 1.588 57.650 56.048 0.024 0.000 1.327 114 H CB 0.200 29.979 29.762 0.028 0.000 1.383 114 H HN 0.477 nan 8.280 nan 0.000 0.508 115 A N 0.997 123.912 122.820 0.159 0.000 1.933 115 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 115 A C 2.548 180.145 177.584 0.021 0.000 1.175 115 A CA 1.323 53.419 52.037 0.098 0.000 0.628 115 A CB -0.755 18.293 19.000 0.080 0.000 0.814 115 A HN 0.411 nan 8.150 nan 0.000 0.444 116 L N 0.126 121.351 121.223 0.003 0.000 2.056 116 L HA 0.008 4.347 4.340 -0.001 0.000 0.207 116 L C 2.403 179.239 176.870 -0.056 0.000 1.078 116 L CA 2.293 57.116 54.840 -0.027 0.000 0.749 116 L CB -1.117 40.923 42.059 -0.032 0.000 0.901 116 L HN 0.295 nan 8.230 nan 0.000 0.433 117 G N -1.460 107.289 108.800 -0.084 0.000 2.440 117 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 117 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 117 G C 1.583 176.415 174.900 -0.115 0.000 1.154 117 G CA 0.993 46.023 45.100 -0.116 0.000 0.767 117 G HN 0.488 nan 8.290 nan 0.000 0.552 118 S N 1.077 116.700 115.700 -0.129 0.000 2.356 118 S HA -0.036 4.433 4.470 -0.001 0.000 0.223 118 S C 2.797 177.379 174.600 -0.030 0.000 1.032 118 S CA 1.271 59.432 58.200 -0.066 0.000 1.005 118 S CB -0.459 62.736 63.200 -0.009 0.000 0.867 118 S HN 0.604 nan 8.310 nan 0.000 0.449 119 A N 1.017 123.823 122.820 -0.024 0.000 1.972 119 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 119 A C 1.943 179.512 177.584 -0.025 0.000 1.169 119 A CA 1.098 53.125 52.037 -0.017 0.000 0.635 119 A CB -0.302 18.689 19.000 -0.015 0.000 0.810 119 A HN 0.378 nan 8.150 nan 0.000 0.446 120 Q N -1.473 118.305 119.800 -0.037 0.000 2.360 120 Q HA 0.357 4.696 4.340 -0.001 0.000 0.202 120 Q C 0.629 176.613 176.000 -0.026 0.000 0.915 120 Q CA 0.594 56.374 55.803 -0.039 0.000 0.943 120 Q CB -0.123 28.579 28.738 -0.060 0.000 1.064 120 Q HN 0.911 nan 8.270 nan 0.000 0.511 121 A N 2.357 125.164 122.820 -0.023 0.000 2.519 121 A HA -0.182 4.138 4.320 -0.001 0.000 0.297 121 A C -0.237 177.345 177.584 -0.002 0.000 1.472 121 A CA 0.973 53.003 52.037 -0.011 0.000 0.739 121 A CB -1.646 17.352 19.000 -0.004 0.000 1.096 121 A HN 0.252 nan 8.150 nan 0.000 0.414 122 D N 0.174 120.569 120.400 -0.010 0.000 2.460 122 D HA 0.394 5.034 4.640 -0.001 0.000 0.268 122 D C -0.916 175.398 176.300 0.023 0.000 1.153 122 D CA -1.507 52.507 54.000 0.024 0.000 0.929 122 D CB 0.833 41.650 40.800 0.028 0.000 1.015 122 D HN 0.263 nan 8.370 nan 0.000 0.502 123 P HA -0.137 nan 4.420 nan 0.000 0.221 123 P C 1.372 178.713 177.300 0.069 0.000 1.150 123 P CA 0.646 63.767 63.100 0.035 0.000 0.800 123 P CB 0.251 31.978 31.700 0.045 0.000 0.787 124 H N 0.493 119.581 119.070 0.030 0.000 2.387 124 H HA -0.039 4.516 4.556 -0.001 0.000 0.299 124 H C 1.894 177.271 175.328 0.083 0.000 1.090 124 H CA 0.838 56.914 56.048 0.047 0.000 1.332 124 H CB -0.387 29.384 29.762 0.014 0.000 1.386 124 H HN 0.009 nan 8.280 nan 0.000 0.516 125 L N 0.616 121.915 121.223 0.127 0.000 2.017 125 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 125 L C 3.159 180.068 176.870 0.065 0.000 1.073 125 L CA 1.765 56.664 54.840 0.099 0.000 0.745 125 L CB -0.962 41.146 42.059 0.081 0.000 0.894 125 L HN 0.471 nan 8.230 nan 0.000 0.432 126 C N 0.888 120.167 119.300 -0.035 0.000 2.413 126 C HA -0.213 4.246 4.460 -0.001 0.000 0.276 126 C C 2.674 177.718 174.990 0.091 0.000 1.248 126 C CA 1.672 60.653 59.018 -0.062 0.000 1.742 126 C CB -1.396 26.240 27.740 -0.172 0.000 2.017 126 C HN 0.678 nan 8.230 nan 0.000 0.481 127 D N -0.687 119.730 120.400 0.029 0.000 2.117 127 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 127 D C 1.853 178.162 176.300 0.015 0.000 0.987 127 D CA 1.416 55.420 54.000 0.008 0.000 0.829 127 D CB -0.794 39.975 40.800 -0.051 0.000 0.961 127 D HN 0.647 nan 8.370 nan 0.000 0.460 128 F N 0.694 120.542 119.950 -0.170 0.000 2.102 128 F HA 0.044 4.570 4.527 -0.001 0.000 0.298 128 F C 2.166 178.006 175.800 0.066 0.000 1.105 128 F CA 1.185 59.124 58.000 -0.102 0.000 1.239 128 F CB -0.156 38.745 39.000 -0.165 0.000 0.991 128 F HN 0.109 nan 8.300 nan 0.000 0.474 129 L N 0.296 121.560 121.223 0.068 0.000 2.362 129 L HA -0.082 4.258 4.340 -0.001 0.000 0.219 129 L C 2.704 179.622 176.870 0.081 0.000 1.134 129 L CA 0.932 55.795 54.840 0.039 0.000 0.807 129 L CB -1.684 40.464 42.059 0.149 0.000 0.927 129 L HN 0.387 nan 8.230 nan 0.000 0.447 130 E N 0.752 120.983 120.200 0.052 0.000 1.995 130 E HA -0.290 4.060 4.350 -0.001 0.000 0.207 130 E C 2.332 178.931 176.600 -0.002 0.000 1.016 130 E CA 2.180 58.599 56.400 0.032 0.000 0.865 130 E CB -1.211 28.505 29.700 0.025 0.000 0.797 130 E HN 0.577 nan 8.360 nan 0.000 0.491 131 S N -0.357 115.317 115.700 -0.044 0.000 2.325 131 S HA 0.053 4.522 4.470 -0.001 0.000 0.213 131 S C 2.368 176.897 174.600 -0.118 0.000 1.031 131 S CA 2.556 60.715 58.200 -0.069 0.000 0.984 131 S CB -1.140 62.016 63.200 -0.074 0.000 0.939 131 S HN 1.346 nan 8.310 nan 0.000 0.438 132 H N -1.152 117.794 119.070 -0.208 0.000 2.567 132 H HA 0.459 5.014 4.556 -0.001 0.000 0.276 132 H C 1.420 176.338 175.328 -0.684 0.000 1.016 132 H CA 1.201 57.004 56.048 -0.410 0.000 1.186 132 H CB -0.405 29.062 29.762 -0.492 0.000 1.351 132 H HN 0.604 nan 8.280 nan 0.000 0.605 133 F N -2.039 117.819 119.950 -0.153 0.000 2.268 133 F HA 0.198 4.725 4.527 -0.001 0.000 0.262 133 F C 1.874 177.669 175.800 -0.009 0.000 0.910 133 F CA -0.119 57.844 58.000 -0.062 0.000 1.142 133 F CB -0.318 38.630 39.000 -0.087 0.000 1.229 133 F HN 0.171 nan 8.300 nan 0.000 0.781 134 L N 0.939 122.264 121.223 0.170 0.000 1.994 134 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 134 L C 1.923 178.816 176.870 0.038 0.000 1.071 134 L CA 2.058 56.952 54.840 0.090 0.000 0.745 134 L CB -1.138 40.945 42.059 0.041 0.000 0.892 134 L HN 0.164 nan 8.230 nan 0.000 0.431 135 D N -0.694 119.711 120.400 0.008 0.000 2.144 135 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 135 D C 2.126 178.415 176.300 -0.019 0.000 0.978 135 D CA 1.348 55.340 54.000 -0.013 0.000 0.833 135 D CB 0.305 41.089 40.800 -0.027 0.000 0.961 135 D HN 0.378 nan 8.370 nan 0.000 0.470 136 E N 0.901 121.081 120.200 -0.033 0.000 2.077 136 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 136 E C 2.008 178.603 176.600 -0.009 0.000 0.989 136 E CA 1.398 57.771 56.400 -0.046 0.000 0.800 136 E CB -0.762 28.878 29.700 -0.099 0.000 0.746 136 E HN 0.260 nan 8.360 nan 0.000 0.452 137 E N 0.136 120.356 120.200 0.033 0.000 2.051 137 E HA -0.087 4.262 4.350 -0.001 0.000 0.192 137 E C 2.356 178.973 176.600 0.029 0.000 0.991 137 E CA 1.201 57.633 56.400 0.053 0.000 0.799 137 E CB -0.509 29.249 29.700 0.097 0.000 0.748 137 E HN 0.411 nan 8.360 nan 0.000 0.449 138 V N 1.523 121.448 119.914 0.019 0.000 2.287 138 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 138 V C 2.314 178.405 176.094 -0.005 0.000 1.053 138 V CA 1.869 64.172 62.300 0.006 0.000 1.027 138 V CB -0.334 31.489 31.823 -0.000 0.000 0.646 138 V HN 0.232 nan 8.190 nan 0.000 0.447 139 K N -0.606 119.785 120.400 -0.014 0.000 2.057 139 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 139 K C 2.084 178.667 176.600 -0.028 0.000 1.049 139 K CA 1.501 57.773 56.287 -0.026 0.000 0.931 139 K CB -0.384 32.095 32.500 -0.034 0.000 0.714 139 K HN 0.270 nan 8.250 nan 0.000 0.440 140 L N 1.495 122.706 121.223 -0.021 0.000 2.046 140 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 140 L C 1.888 178.761 176.870 0.004 0.000 1.077 140 L CA 1.536 56.366 54.840 -0.016 0.000 0.747 140 L CB -0.232 41.816 42.059 -0.017 0.000 0.896 140 L HN 0.140 nan 8.230 nan 0.000 0.432 141 I N -0.566 120.012 120.570 0.015 0.000 2.286 141 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 141 I C 2.445 178.563 176.117 0.001 0.000 1.115 141 I CA 1.211 62.526 61.300 0.025 0.000 1.392 141 I CB -0.358 37.660 38.000 0.030 0.000 1.065 141 I HN 0.249 nan 8.210 nan 0.000 0.418 142 K N 1.878 122.269 120.400 -0.016 0.000 2.026 142 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 142 K C 2.050 178.607 176.600 -0.072 0.000 1.048 142 K CA 1.737 58.004 56.287 -0.033 0.000 0.929 142 K CB -0.293 32.188 32.500 -0.031 0.000 0.713 142 K HN 0.117 nan 8.250 nan 0.000 0.439 143 K N -0.148 120.192 120.400 -0.100 0.000 2.063 143 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 143 K C 2.084 178.486 176.600 -0.331 0.000 1.048 143 K CA 1.910 58.061 56.287 -0.227 0.000 0.928 143 K CB -0.137 32.257 32.500 -0.177 0.000 0.713 143 K HN 0.192 nan 8.250 nan 0.000 0.442 144 M N -0.181 119.355 119.600 -0.108 0.000 2.175 144 M HA -0.071 4.408 4.480 -0.001 0.000 0.264 144 M C 2.275 178.574 176.300 -0.002 0.000 1.063 144 M CA 1.641 56.941 55.300 -0.000 0.000 1.119 144 M CB -0.390 32.284 32.600 0.124 0.000 1.377 144 M HN 0.412 nan 8.290 nan 0.000 0.415 145 G N 0.453 109.245 108.800 -0.014 0.000 2.440 145 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.218 145 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.218 145 G C 0.998 175.891 174.900 -0.011 0.000 1.154 145 G CA 1.193 46.289 45.100 -0.005 0.000 0.767 145 G HN 0.345 nan 8.290 nan 0.000 0.552 146 D N 0.174 120.548 120.400 -0.043 0.000 2.104 146 D HA -0.093 4.547 4.640 -0.001 0.000 0.194 146 D C 2.240 178.594 176.300 0.089 0.000 0.994 146 D CA 0.983 54.977 54.000 -0.010 0.000 0.830 146 D CB -0.426 40.340 40.800 -0.056 0.000 0.959 146 D HN 0.275 nan 8.370 nan 0.000 0.452 147 H N 0.418 119.494 119.070 0.009 0.000 2.321 147 H HA -0.011 4.544 4.556 -0.001 0.000 0.300 147 H C 2.466 177.677 175.328 -0.194 0.000 1.087 147 H CA 0.514 56.559 56.048 -0.006 0.000 1.319 147 H CB -0.772 28.966 29.762 -0.040 0.000 1.379 147 H HN 0.139 nan 8.280 nan 0.000 0.501 148 L N -0.104 121.117 121.223 -0.003 0.000 2.013 148 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 148 L C 2.465 179.285 176.870 -0.083 0.000 1.073 148 L CA 1.789 56.584 54.840 -0.075 0.000 0.753 148 L CB -0.580 41.468 42.059 -0.019 0.000 0.890 148 L HN 0.287 nan 8.230 nan 0.000 0.432 149 T N -0.750 113.785 114.554 -0.032 0.000 2.746 149 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 149 T C 1.581 176.262 174.700 -0.032 0.000 1.039 149 T CA 1.819 63.906 62.100 -0.022 0.000 1.142 149 T CB -0.314 68.555 68.868 0.002 0.000 0.866 149 T HN 0.374 nan 8.240 nan 0.000 0.444 150 N N 0.538 119.229 118.700 -0.015 0.000 2.142 150 N HA 0.085 4.824 4.740 -0.001 0.000 0.186 150 N C 1.756 177.185 175.510 -0.134 0.000 1.023 150 N CA 0.770 53.826 53.050 0.010 0.000 0.852 150 N CB -0.234 38.374 38.487 0.202 0.000 0.998 150 N HN 0.321 nan 8.380 nan 0.000 0.424 151 I N 0.933 121.260 120.570 -0.405 0.000 2.179 151 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 151 I C 2.159 178.155 176.117 -0.201 0.000 1.088 151 I CA 1.273 62.285 61.300 -0.481 0.000 1.357 151 I CB -0.260 37.362 38.000 -0.629 0.000 1.051 151 I HN 0.212 nan 8.210 nan 0.000 0.409 152 Q N 0.120 119.837 119.800 -0.139 0.000 2.096 152 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 152 Q C 2.338 178.313 176.000 -0.042 0.000 0.982 152 Q CA 1.566 57.327 55.803 -0.070 0.000 0.850 152 Q CB -0.246 28.463 28.738 -0.048 0.000 0.901 152 Q HN 0.356 nan 8.270 nan 0.000 0.422 153 R N 0.460 120.939 120.500 -0.034 0.000 2.120 153 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 153 R C 1.756 178.054 176.300 -0.002 0.000 1.123 153 R CA 0.920 57.015 56.100 -0.010 0.000 0.975 153 R CB -0.009 30.293 30.300 0.003 0.000 0.866 153 R HN 0.233 nan 8.270 nan 0.000 0.446 154 L N -0.261 120.956 121.223 -0.011 0.000 2.492 154 L HA -0.022 4.318 4.340 -0.001 0.000 0.223 154 L C 1.909 178.785 176.870 0.010 0.000 1.132 154 L CA -0.043 54.804 54.840 0.011 0.000 0.850 154 L CB 0.212 42.287 42.059 0.028 0.000 0.966 154 L HN 0.044 nan 8.230 nan 0.000 0.454 155 V N 0.052 119.964 119.914 -0.004 0.000 2.237 155 V HA -0.174 3.946 4.120 -0.001 0.000 0.245 155 V C 2.102 178.204 176.094 0.013 0.000 1.046 155 V CA 1.647 63.950 62.300 0.005 0.000 1.007 155 V CB -1.365 30.457 31.823 -0.002 0.000 0.638 155 V HN 0.631 nan 8.190 nan 0.000 0.445 156 G N 0.775 109.581 108.800 0.009 0.000 2.684 156 G HA2 -0.443 3.516 3.960 -0.001 0.000 0.342 156 G HA3 -0.443 3.516 3.960 -0.001 0.000 0.342 156 G C 1.143 176.050 174.900 0.013 0.000 1.316 156 G CA 1.868 46.975 45.100 0.011 0.000 0.994 156 G HN 1.060 nan 8.290 nan 0.000 0.541 157 S N -0.064 115.644 115.700 0.014 0.000 2.511 157 S HA 0.278 4.748 4.470 -0.001 0.000 0.214 157 S C 0.899 175.509 174.600 0.016 0.000 0.997 157 S CA 1.202 59.410 58.200 0.013 0.000 0.908 157 S CB 0.436 63.642 63.200 0.011 0.000 0.803 157 S HN 1.221 nan 8.310 nan 0.000 0.504 158 Q N 0.807 120.620 119.800 0.021 0.000 2.932 158 Q HA 0.667 5.006 4.340 -0.001 0.000 0.248 158 Q C 0.414 176.435 176.000 0.035 0.000 0.982 158 Q CA -0.196 55.622 55.803 0.025 0.000 0.730 158 Q CB 0.998 29.751 28.738 0.024 0.000 1.249 158 Q HN 0.162 nan 8.270 nan 0.000 0.476 159 A N 2.628 125.469 122.820 0.034 0.000 1.902 159 A HA -0.032 4.287 4.320 -0.001 0.000 0.217 159 A C 1.894 179.515 177.584 0.061 0.000 1.181 159 A CA 1.891 53.954 52.037 0.042 0.000 0.623 159 A CB -0.802 18.221 19.000 0.039 0.000 0.818 159 A HN 0.758 nan 8.150 nan 0.000 0.443 160 G N 0.024 108.859 108.800 0.059 0.000 2.446 160 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 160 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 160 G C 1.507 176.466 174.900 0.098 0.000 1.168 160 G CA 1.269 46.412 45.100 0.072 0.000 0.771 160 G HN 0.536 nan 8.290 nan 0.000 0.551 161 L N 1.612 122.881 121.223 0.077 0.000 2.012 161 L HA 0.090 4.429 4.340 -0.001 0.000 0.210 161 L C 2.785 179.746 176.870 0.150 0.000 1.073 161 L CA 2.617 57.520 54.840 0.104 0.000 0.748 161 L CB -1.048 41.050 42.059 0.064 0.000 0.891 161 L HN 0.167 nan 8.230 nan 0.000 0.431 162 G N -1.360 107.504 108.800 0.106 0.000 2.418 162 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.217 162 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.217 162 G C 1.512 176.489 174.900 0.128 0.000 1.158 162 G CA 0.775 45.935 45.100 0.100 0.000 0.771 162 G HN 0.561 nan 8.290 nan 0.000 0.545 163 E N -0.821 119.458 120.200 0.131 0.000 2.077 163 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 163 E C 2.043 178.761 176.600 0.197 0.000 0.989 163 E CA 0.770 57.260 56.400 0.149 0.000 0.800 163 E CB -0.299 29.489 29.700 0.146 0.000 0.746 163 E HN 0.506 nan 8.360 nan 0.000 0.452 164 Y N 1.080 121.427 120.300 0.079 0.000 2.114 164 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 164 Y C 1.913 177.845 175.900 0.053 0.000 1.143 164 Y CA 1.777 59.914 58.100 0.061 0.000 1.135 164 Y CB -0.289 38.195 38.460 0.040 0.000 0.980 164 Y HN 0.033 nan 8.280 nan 0.000 0.499 165 L N -1.265 120.011 121.223 0.090 0.000 2.046 165 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 165 L C 2.359 179.192 176.870 -0.060 0.000 1.077 165 L CA 1.573 56.399 54.840 -0.024 0.000 0.747 165 L CB -0.747 41.360 42.059 0.081 0.000 0.896 165 L HN 0.295 nan 8.230 nan 0.000 0.432 166 F N 0.892 120.771 119.950 -0.118 0.000 2.134 166 F HA -0.240 4.287 4.527 -0.001 0.000 0.299 166 F C 2.665 178.333 175.800 -0.220 0.000 1.097 166 F CA 1.777 59.679 58.000 -0.163 0.000 1.264 166 F CB -0.156 38.747 39.000 -0.161 0.000 1.001 166 F HN 0.068 nan 8.300 nan 0.000 0.479 167 E N 0.333 120.444 120.200 -0.149 0.000 2.150 167 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 167 E C 2.213 178.683 176.600 -0.218 0.000 0.985 167 E CA 0.793 57.054 56.400 -0.230 0.000 0.814 167 E CB -0.052 29.598 29.700 -0.083 0.000 0.752 167 E HN 0.321 nan 8.360 nan 0.000 0.466 168 R N -0.232 120.077 120.500 -0.318 0.000 2.075 168 R HA -0.007 4.333 4.340 -0.001 0.000 0.226 168 R C 2.032 178.204 176.300 -0.214 0.000 1.114 168 R CA 0.576 56.490 56.100 -0.309 0.000 0.972 168 R CB -0.165 29.822 30.300 -0.523 0.000 0.869 168 R HN 0.217 nan 8.270 nan 0.000 0.437 169 L N -0.746 120.322 121.223 -0.257 0.000 2.575 169 L HA 0.164 4.503 4.340 -0.001 0.000 0.228 169 L C 1.668 178.372 176.870 -0.277 0.000 1.075 169 L CA 1.144 55.858 54.840 -0.210 0.000 0.867 169 L CB -0.345 41.623 42.059 -0.151 0.000 1.097 169 L HN 0.039 nan 8.230 nan 0.000 0.485 170 T N -0.713 113.542 114.554 -0.500 0.000 3.044 170 T HA 0.212 4.561 4.350 -0.001 0.000 0.237 170 T C 0.585 174.923 174.700 -0.603 0.000 1.001 170 T CA -0.175 61.551 62.100 -0.624 0.000 1.160 170 T CB 0.323 68.529 68.868 -1.103 0.000 0.889 170 T HN -0.186 nan 8.240 nan 0.000 0.442 171 L N 2.851 123.614 121.223 -0.767 0.000 2.416 171 L HA 0.421 4.760 4.340 -0.001 0.000 0.272 171 L C 0.660 177.241 176.870 -0.481 0.000 1.161 171 L CA -0.320 54.142 54.840 -0.630 0.000 0.845 171 L CB -0.516 41.130 42.059 -0.689 0.000 1.119 171 L HN 0.204 nan 8.230 nan 0.000 0.464 172 K N 2.808 122.976 120.400 -0.387 0.000 2.185 172 K HA 0.287 4.606 4.320 -0.001 0.000 0.271 172 K C 0.420 176.754 176.600 -0.444 0.000 1.013 172 K CA -0.124 56.000 56.287 -0.270 0.000 0.943 172 K CB 0.077 32.490 32.500 -0.144 0.000 0.998 172 K HN 0.796 nan 8.250 nan 0.000 0.468 173 H N -0.157 118.856 119.070 -0.095 0.000 2.662 173 H HA 0.157 4.712 4.556 -0.002 0.000 0.268 173 H C 0.648 175.945 175.328 -0.053 0.000 1.152 173 H CA 0.230 56.233 56.048 -0.074 0.000 1.072 173 H CB -0.122 29.594 29.762 -0.078 0.000 1.660 173 H HN 0.961 nan 8.280 nan 0.000 0.584 174 D N 0.000 120.411 120.400 0.019 0.000 6.856 174 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 174 D CA 0.000 54.003 54.000 0.005 0.000 0.868 174 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683