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 2fg4_1_A DATA FIRST_RESID 5 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRLGGPEAG LGEYLFERLT L 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.596 174.600 -0.008 0.000 1.055 5 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 5 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 6 S N 0.331 116.029 115.700 -0.003 0.000 2.399 6 S HA -0.191 4.278 4.470 -0.002 0.000 0.231 6 S C 1.933 176.528 174.600 -0.008 0.000 1.022 6 S CA 2.076 60.275 58.200 -0.002 0.000 0.983 6 S CB -0.962 62.237 63.200 -0.001 0.000 0.803 6 S HN 0.789 nan 8.310 nan 0.000 0.480 7 Q N 0.877 120.670 119.800 -0.012 0.000 2.170 7 Q HA -0.104 4.235 4.340 -0.002 0.000 0.203 7 Q C 1.976 177.962 176.000 -0.023 0.000 0.976 7 Q CA 1.914 57.708 55.803 -0.016 0.000 0.858 7 Q CB -0.596 28.133 28.738 -0.015 0.000 0.907 7 Q HN 0.883 nan 8.270 nan 0.000 0.433 8 I N -2.837 117.714 120.570 -0.032 0.000 4.181 8 I HA 0.288 4.457 4.170 -0.002 0.000 0.331 8 I C 0.817 176.901 176.117 -0.056 0.000 1.312 8 I CA -0.749 60.522 61.300 -0.048 0.000 1.146 8 I CB 0.216 38.177 38.000 -0.064 0.000 1.074 8 I HN -0.086 nan 8.210 nan 0.000 0.402 9 R N 3.105 123.583 120.500 -0.036 0.000 2.484 9 R HA 0.148 4.487 4.340 -0.002 0.000 0.293 9 R C -0.460 175.837 176.300 -0.004 0.000 1.023 9 R CA 0.427 56.517 56.100 -0.017 0.000 1.037 9 R CB 0.338 30.654 30.300 0.028 0.000 0.951 9 R HN 0.533 nan 8.270 nan 0.000 0.418 10 Q N 3.907 123.705 119.800 -0.003 0.000 2.280 10 Q HA 0.079 4.418 4.340 -0.002 0.000 0.259 10 Q C -1.088 174.932 176.000 0.034 0.000 0.964 10 Q CA -0.569 55.237 55.803 0.005 0.000 0.844 10 Q CB 1.212 29.937 28.738 -0.021 0.000 1.334 10 Q HN 0.815 nan 8.270 nan 0.000 0.423 11 N N 2.296 121.025 118.700 0.048 0.000 2.735 11 N HA -0.261 4.478 4.740 -0.002 0.000 0.248 11 N C -2.145 173.444 175.510 0.131 0.000 1.083 11 N CA 0.961 54.048 53.050 0.061 0.000 0.703 11 N CB -0.923 37.591 38.487 0.045 0.000 1.005 11 N HN 0.577 nan 8.380 nan 0.000 0.550 12 Y N 0.567 120.845 120.300 -0.037 0.000 2.575 12 Y HA 0.502 5.051 4.550 -0.001 0.000 0.326 12 Y C 0.166 176.045 175.900 -0.036 0.000 0.979 12 Y CA -1.005 57.070 58.100 -0.041 0.000 1.286 12 Y CB 0.543 38.968 38.460 -0.057 0.000 1.093 12 Y HN 0.177 nan 8.280 nan 0.000 0.501 13 S N 2.508 118.056 115.700 -0.254 0.000 2.568 13 S HA 0.014 4.483 4.470 -0.002 0.000 0.282 13 S C 1.417 175.803 174.600 -0.357 0.000 1.338 13 S CA 0.353 58.407 58.200 -0.243 0.000 1.045 13 S CB 0.630 63.725 63.200 -0.175 0.000 0.873 13 S HN 0.846 nan 8.310 nan 0.000 0.516 14 T N 1.428 115.856 114.554 -0.210 0.000 2.962 14 T HA -0.073 4.276 4.350 -0.002 0.000 0.270 14 T C 0.985 175.574 174.700 -0.185 0.000 1.088 14 T CA 1.255 63.245 62.100 -0.184 0.000 1.127 14 T CB -0.399 68.408 68.868 -0.102 0.000 0.883 14 T HN 0.630 nan 8.240 nan 0.000 0.493 15 D N 1.205 121.503 120.400 -0.170 0.000 2.117 15 D HA -0.006 4.633 4.640 -0.002 0.000 0.198 15 D C 2.322 178.525 176.300 -0.162 0.000 0.982 15 D CA 0.647 54.567 54.000 -0.133 0.000 0.828 15 D CB -0.440 40.300 40.800 -0.100 0.000 0.967 15 D HN 0.306 nan 8.370 nan 0.000 0.464 16 V N 1.084 120.850 119.914 -0.246 0.000 2.358 16 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 16 V C 2.467 178.397 176.094 -0.273 0.000 1.047 16 V CA 1.661 63.809 62.300 -0.253 0.000 1.035 16 V CB -0.427 31.200 31.823 -0.327 0.000 0.658 16 V HN 0.218 nan 8.190 nan 0.000 0.452 17 E N 0.473 120.403 120.200 -0.449 0.000 2.070 17 E HA -0.291 4.058 4.350 -0.002 0.000 0.197 17 E C 2.205 178.738 176.600 -0.112 0.000 1.004 17 E CA 1.773 58.023 56.400 -0.251 0.000 0.805 17 E CB -0.260 29.301 29.700 -0.231 0.000 0.744 17 E HN 0.556 nan 8.360 nan 0.000 0.451 18 A N 0.973 123.721 122.820 -0.120 0.000 1.902 18 A HA -0.064 4.255 4.320 -0.002 0.000 0.217 18 A C 2.378 179.926 177.584 -0.060 0.000 1.181 18 A CA 1.820 53.809 52.037 -0.080 0.000 0.623 18 A CB -0.722 18.235 19.000 -0.073 0.000 0.818 18 A HN 0.436 nan 8.150 nan 0.000 0.443 19 A N -0.673 122.110 122.820 -0.063 0.000 1.930 19 A HA 0.058 4.377 4.320 -0.002 0.000 0.217 19 A C 2.190 179.763 177.584 -0.018 0.000 1.175 19 A CA 1.605 53.622 52.037 -0.034 0.000 0.627 19 A CB -0.764 18.215 19.000 -0.034 0.000 0.815 19 A HN 0.350 nan 8.150 nan 0.000 0.443 20 V N 0.959 120.860 119.914 -0.022 0.000 2.358 20 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 20 V C 2.272 178.358 176.094 -0.014 0.000 1.047 20 V CA 2.047 64.346 62.300 -0.002 0.000 1.035 20 V CB -0.878 30.966 31.823 0.035 0.000 0.658 20 V HN 0.547 nan 8.190 nan 0.000 0.452 21 N N 0.129 118.805 118.700 -0.040 0.000 2.166 21 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 21 N C 2.098 177.586 175.510 -0.036 0.000 1.019 21 N CA 1.694 54.699 53.050 -0.075 0.000 0.856 21 N CB -0.264 38.156 38.487 -0.113 0.000 0.993 21 N HN 0.392 nan 8.380 nan 0.000 0.426 22 S N 0.992 116.684 115.700 -0.014 0.000 2.368 22 S HA -0.052 4.417 4.470 -0.002 0.000 0.224 22 S C 1.895 176.526 174.600 0.053 0.000 1.029 22 S CA 0.358 58.566 58.200 0.013 0.000 0.988 22 S CB -0.210 62.995 63.200 0.010 0.000 0.838 22 S HN 0.197 nan 8.310 nan 0.000 0.462 23 L N 1.906 123.165 121.223 0.061 0.000 2.083 23 L HA -0.017 4.322 4.340 -0.002 0.000 0.209 23 L C 2.139 179.128 176.870 0.198 0.000 1.083 23 L CA 1.422 56.338 54.840 0.127 0.000 0.752 23 L CB -0.669 41.432 42.059 0.070 0.000 0.899 23 L HN 0.106 nan 8.230 nan 0.000 0.433 24 V N 0.310 120.293 119.914 0.115 0.000 2.332 24 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 24 V C 2.530 178.719 176.094 0.159 0.000 1.055 24 V CA 2.102 64.490 62.300 0.147 0.000 1.038 24 V CB -0.936 30.928 31.823 0.069 0.000 0.651 24 V HN 0.658 nan 8.190 nan 0.000 0.450 25 N N -0.021 118.742 118.700 0.105 0.000 2.166 25 N HA -0.160 4.579 4.740 -0.002 0.000 0.186 25 N C 1.870 177.448 175.510 0.114 0.000 1.019 25 N CA 1.326 54.428 53.050 0.088 0.000 0.856 25 N CB -0.033 38.491 38.487 0.062 0.000 0.993 25 N HN 0.388 nan 8.380 nan 0.000 0.426 26 L N 0.494 121.804 121.223 0.145 0.000 2.093 26 L HA -0.086 4.253 4.340 -0.002 0.000 0.208 26 L C 1.742 178.693 176.870 0.134 0.000 1.085 26 L CA 1.474 56.386 54.840 0.121 0.000 0.755 26 L CB -0.890 41.238 42.059 0.114 0.000 0.904 26 L HN 0.138 nan 8.230 nan 0.000 0.435 27 Y N -1.047 119.342 120.300 0.147 0.000 2.314 27 Y HA -0.149 4.400 4.550 -0.002 0.000 0.293 27 Y C 2.338 178.411 175.900 0.287 0.000 1.129 27 Y CA 1.315 59.565 58.100 0.250 0.000 1.201 27 Y CB -0.266 38.407 38.460 0.354 0.000 0.999 27 Y HN 0.110 nan 8.280 nan 0.000 0.541 28 L N -0.474 120.906 121.223 0.261 0.000 2.046 28 L HA -0.277 4.062 4.340 -0.002 0.000 0.208 28 L C 2.553 179.513 176.870 0.149 0.000 1.077 28 L CA 1.676 56.550 54.840 0.056 0.000 0.747 28 L CB -0.470 41.497 42.059 -0.153 0.000 0.896 28 L HN 0.240 nan 8.230 nan 0.000 0.432 29 Q N -0.352 119.530 119.800 0.136 0.000 2.119 29 Q HA -0.202 4.137 4.340 -0.002 0.000 0.201 29 Q C 2.248 178.315 176.000 0.112 0.000 0.972 29 Q CA 1.552 57.446 55.803 0.151 0.000 0.847 29 Q CB -0.021 28.776 28.738 0.098 0.000 0.903 29 Q HN 0.523 nan 8.270 nan 0.000 0.433 30 A N -0.097 122.755 122.820 0.053 0.000 1.873 30 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 30 A C 2.181 179.786 177.584 0.035 0.000 1.186 30 A CA 1.683 53.680 52.037 -0.066 0.000 0.616 30 A CB -0.994 17.944 19.000 -0.104 0.000 0.823 30 A HN 0.433 nan 8.150 nan 0.000 0.442 31 S N -1.906 113.939 115.700 0.240 0.000 2.370 31 S HA -0.203 4.266 4.470 -0.002 0.000 0.226 31 S C 1.944 176.740 174.600 0.325 0.000 1.033 31 S CA 1.705 60.110 58.200 0.341 0.000 1.011 31 S CB -0.535 62.927 63.200 0.437 0.000 0.852 31 S HN 0.611 nan 8.310 nan 0.000 0.457 32 Y N 2.396 122.768 120.300 0.121 0.000 2.181 32 Y HA -0.056 4.493 4.550 -0.002 0.000 0.288 32 Y C 2.614 178.551 175.900 0.062 0.000 1.146 32 Y CA 1.840 59.998 58.100 0.097 0.000 1.164 32 Y CB -1.202 37.300 38.460 0.070 0.000 0.982 32 Y HN 0.267 nan 8.280 nan 0.000 0.515 33 T N -0.218 114.342 114.554 0.009 0.000 2.746 33 T HA -0.202 4.147 4.350 -0.002 0.000 0.267 33 T C 1.583 176.105 174.700 -0.297 0.000 1.039 33 T CA 1.795 63.768 62.100 -0.211 0.000 1.142 33 T CB -0.545 68.114 68.868 -0.350 0.000 0.866 33 T HN 0.306 nan 8.240 nan 0.000 0.444 34 Y N 0.779 121.026 120.300 -0.088 0.000 2.293 34 Y HA 0.089 4.639 4.550 -0.001 0.000 0.291 34 Y C 2.061 177.965 175.900 0.008 0.000 1.137 34 Y CA -0.249 57.785 58.100 -0.110 0.000 1.202 34 Y CB -0.747 37.705 38.460 -0.013 0.000 0.990 34 Y HN 0.117 nan 8.280 nan 0.000 0.537 35 L N -0.911 120.470 121.223 0.263 0.000 2.017 35 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 35 L C 2.598 179.682 176.870 0.356 0.000 1.073 35 L CA 2.111 57.158 54.840 0.345 0.000 0.745 35 L CB -1.090 41.209 42.059 0.399 0.000 0.894 35 L HN 0.155 nan 8.230 nan 0.000 0.432 36 S N -0.977 114.844 115.700 0.202 0.000 2.356 36 S HA -0.133 4.336 4.470 -0.002 0.000 0.223 36 S C 2.008 176.732 174.600 0.208 0.000 1.032 36 S CA 1.259 59.597 58.200 0.230 0.000 1.005 36 S CB -0.339 62.980 63.200 0.199 0.000 0.867 36 S HN 0.396 nan 8.310 nan 0.000 0.449 37 L N 1.400 122.522 121.223 -0.168 0.000 2.012 37 L HA -0.041 4.298 4.340 -0.002 0.000 0.210 37 L C 2.783 179.789 176.870 0.227 0.000 1.073 37 L CA 2.139 56.746 54.840 -0.388 0.000 0.748 37 L CB -2.172 39.281 42.059 -1.009 0.000 0.891 37 L HN 0.517 nan 8.230 nan 0.000 0.431 38 G N -1.015 107.931 108.800 0.244 0.000 2.446 38 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 38 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 38 G C 1.505 176.464 174.900 0.097 0.000 1.168 38 G CA 0.647 45.878 45.100 0.218 0.000 0.771 38 G HN 0.299 nan 8.290 nan 0.000 0.551 39 F N -0.915 119.188 119.950 0.255 0.000 2.456 39 F HA 0.131 4.657 4.527 -0.002 0.000 0.298 39 F C 2.216 178.150 175.800 0.223 0.000 1.104 39 F CA 0.449 58.578 58.000 0.215 0.000 1.435 39 F CB -0.237 38.866 39.000 0.171 0.000 1.078 39 F HN 0.212 nan 8.300 nan 0.000 0.546 40 Y N -0.163 120.300 120.300 0.271 0.000 2.145 40 Y HA -0.258 4.290 4.550 -0.002 0.000 0.286 40 Y C 1.750 177.652 175.900 0.003 0.000 1.145 40 Y CA 1.516 59.692 58.100 0.126 0.000 1.148 40 Y CB -0.865 37.671 38.460 0.127 0.000 0.981 40 Y HN -0.002 nan 8.280 nan 0.000 0.507 41 F N 0.253 120.293 119.950 0.150 0.000 2.771 41 F HA -0.009 4.518 4.527 -0.002 0.000 0.299 41 F C 1.737 177.539 175.800 0.003 0.000 1.177 41 F CA 1.381 59.403 58.000 0.038 0.000 1.450 41 F CB -0.313 38.818 39.000 0.218 0.000 1.114 41 F HN 0.186 nan 8.300 nan 0.000 0.587 42 D N -0.416 120.064 120.400 0.134 0.000 2.360 42 D HA 0.020 4.659 4.640 -0.002 0.000 0.210 42 D C 0.745 177.086 176.300 0.069 0.000 1.047 42 D CA 0.072 54.132 54.000 0.100 0.000 0.854 42 D CB 0.215 41.068 40.800 0.088 0.000 0.936 42 D HN 0.009 nan 8.370 nan 0.000 0.514 43 R N 1.019 121.516 120.500 -0.006 0.000 2.623 43 R HA 0.029 4.368 4.340 -0.002 0.000 0.271 43 R C 1.385 177.668 176.300 -0.029 0.000 1.043 43 R CA 0.574 56.654 56.100 -0.034 0.000 1.083 43 R CB 0.513 30.723 30.300 -0.149 0.000 0.974 43 R HN 0.322 nan 8.270 nan 0.000 0.436 44 D N 1.981 122.380 120.400 -0.002 0.000 2.263 44 D HA -0.184 4.455 4.640 -0.002 0.000 0.208 44 D C 0.295 176.589 176.300 -0.009 0.000 0.971 44 D CA 1.142 55.145 54.000 0.006 0.000 0.867 44 D CB 0.024 40.833 40.800 0.015 0.000 0.929 44 D HN 0.601 nan 8.370 nan 0.000 0.492 45 D N 0.212 120.590 120.400 -0.037 0.000 2.342 45 D HA 0.028 4.667 4.640 -0.002 0.000 0.221 45 D C 1.482 177.740 176.300 -0.070 0.000 1.101 45 D CA -0.224 53.752 54.000 -0.039 0.000 0.837 45 D CB 0.671 41.451 40.800 -0.032 0.000 0.938 45 D HN 0.260 nan 8.370 nan 0.000 0.508 46 V N -0.042 119.811 119.914 -0.101 0.000 3.161 46 V HA 0.366 4.485 4.120 -0.002 0.000 0.221 46 V C 0.978 177.090 176.094 0.030 0.000 1.296 46 V CA 0.216 62.446 62.300 -0.117 0.000 1.306 46 V CB -0.473 31.087 31.823 -0.437 0.000 1.171 46 V HN 0.301 nan 8.190 nan 0.000 0.513 47 A N 1.202 124.042 122.820 0.034 0.000 2.312 47 A HA -0.207 4.111 4.320 -0.002 0.000 0.286 47 A C -0.111 177.558 177.584 0.141 0.000 1.425 47 A CA 0.947 53.036 52.037 0.086 0.000 0.748 47 A CB -1.888 17.151 19.000 0.066 0.000 1.126 47 A HN 0.504 nan 8.150 nan 0.000 0.368 48 L N 0.279 121.623 121.223 0.201 0.000 2.433 48 L HA 0.271 4.610 4.340 -0.002 0.000 0.256 48 L C 1.323 178.262 176.870 0.115 0.000 1.063 48 L CA -0.072 54.871 54.840 0.172 0.000 0.922 48 L CB 1.047 43.253 42.059 0.244 0.000 1.238 48 L HN 0.727 nan 8.230 nan 0.000 0.466 49 E N 2.161 122.399 120.200 0.063 0.000 2.070 49 E HA -0.218 4.131 4.350 -0.002 0.000 0.197 49 E C 1.922 178.527 176.600 0.007 0.000 1.004 49 E CA 1.888 58.310 56.400 0.036 0.000 0.805 49 E CB 0.196 29.898 29.700 0.004 0.000 0.744 49 E HN 0.826 nan 8.360 nan 0.000 0.451 50 G N 0.112 108.877 108.800 -0.058 0.000 2.442 50 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.219 50 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.219 50 G C 1.620 176.458 174.900 -0.104 0.000 1.141 50 G CA 1.037 46.075 45.100 -0.104 0.000 0.763 50 G HN 0.249 nan 8.290 nan 0.000 0.554 51 V N 0.626 120.445 119.914 -0.158 0.000 2.379 51 V HA -0.142 3.977 4.120 -0.002 0.000 0.245 51 V C 2.971 178.993 176.094 -0.120 0.000 1.044 51 V CA 2.041 64.152 62.300 -0.314 0.000 1.036 51 V CB -0.320 31.121 31.823 -0.636 0.000 0.664 51 V HN 0.483 nan 8.190 nan 0.000 0.453 52 S N -0.771 114.970 115.700 0.069 0.000 2.359 52 S HA -0.306 4.163 4.470 -0.002 0.000 0.224 52 S C 2.174 176.822 174.600 0.080 0.000 1.035 52 S CA 1.953 60.258 58.200 0.175 0.000 1.018 52 S CB -0.552 62.729 63.200 0.135 0.000 0.876 52 S HN 0.767 nan 8.310 nan 0.000 0.448 53 H N -0.635 118.414 119.070 -0.036 0.000 2.387 53 H HA -0.117 4.438 4.556 -0.002 0.000 0.299 53 H C 2.055 177.336 175.328 -0.077 0.000 1.090 53 H CA 1.799 57.811 56.048 -0.060 0.000 1.332 53 H CB -0.541 29.184 29.762 -0.062 0.000 1.386 53 H HN 0.571 nan 8.280 nan 0.000 0.516 54 F N 0.741 120.555 119.950 -0.226 0.000 2.095 54 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 54 F C 2.040 177.580 175.800 -0.433 0.000 1.104 54 F CA 1.685 59.454 58.000 -0.386 0.000 1.232 54 F CB -0.970 37.691 39.000 -0.565 0.000 0.987 54 F HN 0.060 nan 8.300 nan 0.000 0.475 55 F N 0.134 119.966 119.950 -0.198 0.000 2.259 55 F HA -0.053 4.473 4.527 -0.001 0.000 0.298 55 F C 2.464 178.092 175.800 -0.287 0.000 1.088 55 F CA 0.764 58.589 58.000 -0.292 0.000 1.358 55 F CB -0.377 38.633 39.000 0.017 0.000 1.040 55 F HN -0.191 nan 8.300 nan 0.000 0.505 56 R N 0.368 120.819 120.500 -0.082 0.000 2.115 56 R HA -0.130 4.209 4.340 -0.002 0.000 0.230 56 R C 1.889 178.058 176.300 -0.219 0.000 1.111 56 R CA 1.215 57.243 56.100 -0.120 0.000 0.976 56 R CB -0.381 29.816 30.300 -0.172 0.000 0.870 56 R HN 0.403 nan 8.270 nan 0.000 0.445 57 E N 0.397 120.364 120.200 -0.388 0.000 2.072 57 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 57 E C 1.785 178.177 176.600 -0.347 0.000 0.985 57 E CA 0.799 56.969 56.400 -0.383 0.000 0.801 57 E CB 0.054 29.479 29.700 -0.458 0.000 0.750 57 E HN 0.072 nan 8.360 nan 0.000 0.452 58 L N 0.711 121.630 121.223 -0.505 0.000 2.083 58 L HA -0.140 4.199 4.340 -0.002 0.000 0.209 58 L C 2.291 178.986 176.870 -0.292 0.000 1.083 58 L CA 1.625 56.109 54.840 -0.593 0.000 0.752 58 L CB -0.979 40.343 42.059 -1.229 0.000 0.899 58 L HN 0.053 nan 8.230 nan 0.000 0.433 59 A N -0.904 121.849 122.820 -0.112 0.000 1.902 59 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 59 A C 2.360 179.985 177.584 0.070 0.000 1.181 59 A CA 1.835 53.952 52.037 0.135 0.000 0.623 59 A CB -0.564 18.546 19.000 0.183 0.000 0.818 59 A HN 0.513 nan 8.150 nan 0.000 0.443 60 E N -0.499 119.688 120.200 -0.022 0.000 2.077 60 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 60 E C 1.784 178.349 176.600 -0.059 0.000 0.989 60 E CA 1.205 57.581 56.400 -0.041 0.000 0.800 60 E CB -0.081 29.575 29.700 -0.073 0.000 0.746 60 E HN 0.524 nan 8.360 nan 0.000 0.452 61 E N 0.743 120.897 120.200 -0.076 0.000 2.077 61 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 61 E C 1.985 178.605 176.600 0.034 0.000 0.989 61 E CA 0.890 57.257 56.400 -0.056 0.000 0.800 61 E CB -0.078 29.567 29.700 -0.093 0.000 0.746 61 E HN 0.146 nan 8.360 nan 0.000 0.452 62 K N 0.576 121.044 120.400 0.114 0.000 2.148 62 K HA -0.087 4.232 4.320 -0.002 0.000 0.204 62 K C 2.104 178.796 176.600 0.153 0.000 1.050 62 K CA 0.620 57.085 56.287 0.297 0.000 0.942 62 K CB -0.316 32.391 32.500 0.344 0.000 0.724 62 K HN 0.081 nan 8.250 nan 0.000 0.446 63 R N 1.592 122.033 120.500 -0.098 0.000 2.075 63 R HA -0.102 4.237 4.340 -0.002 0.000 0.232 63 R C 1.844 177.734 176.300 -0.684 0.000 1.126 63 R CA 1.492 57.191 56.100 -0.668 0.000 0.963 63 R CB 0.038 30.158 30.300 -0.299 0.000 0.858 63 R HN 0.233 nan 8.270 nan 0.000 0.435 64 E N -0.807 119.224 120.200 -0.281 0.000 2.110 64 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 64 E C 1.855 178.362 176.600 -0.155 0.000 0.988 64 E CA 1.048 57.329 56.400 -0.199 0.000 0.804 64 E CB -0.174 29.444 29.700 -0.137 0.000 0.745 64 E HN 0.597 nan 8.360 nan 0.000 0.458 65 G N 1.345 110.108 108.800 -0.061 0.000 2.480 65 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.216 65 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.216 65 G C 1.507 176.432 174.900 0.041 0.000 1.200 65 G CA 1.319 46.452 45.100 0.056 0.000 0.782 65 G HN 0.436 nan 8.290 nan 0.000 0.554 66 Y N 0.463 120.818 120.300 0.090 0.000 2.352 66 Y HA 0.182 4.731 4.550 -0.001 0.000 0.292 66 Y C 2.314 178.282 175.900 0.114 0.000 1.136 66 Y CA 1.137 59.289 58.100 0.087 0.000 1.227 66 Y CB -0.607 37.968 38.460 0.193 0.000 0.991 66 Y HN 0.329 nan 8.280 nan 0.000 0.545 67 E N 0.667 120.919 120.200 0.087 0.000 2.106 67 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 67 E C 2.246 178.920 176.600 0.124 0.000 0.984 67 E CA 0.949 57.426 56.400 0.128 0.000 0.806 67 E CB -0.169 29.517 29.700 -0.023 0.000 0.750 67 E HN 0.511 nan 8.360 nan 0.000 0.458 68 R N 0.790 121.356 120.500 0.110 0.000 2.092 68 R HA -0.090 4.249 4.340 -0.002 0.000 0.231 68 R C 2.290 178.788 176.300 0.329 0.000 1.119 68 R CA 0.767 56.973 56.100 0.177 0.000 0.970 68 R CB -0.052 30.310 30.300 0.104 0.000 0.864 68 R HN 0.140 nan 8.270 nan 0.000 0.440 69 L N 0.289 121.705 121.223 0.323 0.000 2.056 69 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 69 L C 2.171 179.104 176.870 0.105 0.000 1.078 69 L CA 0.577 55.553 54.840 0.227 0.000 0.749 69 L CB -0.364 41.759 42.059 0.107 0.000 0.901 69 L HN 0.221 nan 8.230 nan 0.000 0.433 70 L N 0.092 121.400 121.223 0.141 0.000 2.083 70 L HA -0.210 4.129 4.340 -0.002 0.000 0.209 70 L C 2.532 179.437 176.870 0.057 0.000 1.083 70 L CA 1.676 56.581 54.840 0.110 0.000 0.752 70 L CB -0.941 41.239 42.059 0.202 0.000 0.899 70 L HN 0.164 nan 8.230 nan 0.000 0.433 71 K N -0.736 119.703 120.400 0.065 0.000 2.026 71 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 71 K C 2.074 178.646 176.600 -0.046 0.000 1.048 71 K CA 1.360 57.661 56.287 0.024 0.000 0.929 71 K CB -0.364 32.162 32.500 0.043 0.000 0.713 71 K HN 0.092 nan 8.250 nan 0.000 0.439 72 M N 0.589 120.131 119.600 -0.096 0.000 2.117 72 M HA -0.201 4.278 4.480 -0.002 0.000 0.262 72 M C 2.013 178.153 176.300 -0.267 0.000 1.065 72 M CA 1.880 57.008 55.300 -0.286 0.000 1.114 72 M CB -0.497 31.670 32.600 -0.722 0.000 1.361 72 M HN 0.269 nan 8.290 nan 0.000 0.408 73 Q N 1.017 120.717 119.800 -0.167 0.000 2.077 73 Q HA -0.200 4.139 4.340 -0.002 0.000 0.206 73 Q C 1.562 177.473 176.000 -0.150 0.000 0.989 73 Q CA 2.459 58.188 55.803 -0.124 0.000 0.853 73 Q CB -0.362 28.352 28.738 -0.041 0.000 0.907 73 Q HN 0.529 nan 8.270 nan 0.000 0.418 74 N N -0.314 118.324 118.700 -0.104 0.000 2.188 74 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 74 N C 1.551 176.981 175.510 -0.132 0.000 1.018 74 N CA 1.245 54.242 53.050 -0.088 0.000 0.858 74 N CB -0.117 38.346 38.487 -0.041 0.000 0.989 74 N HN 0.433 nan 8.380 nan 0.000 0.426 75 Q N -0.175 119.526 119.800 -0.164 0.000 2.167 75 Q HA 0.037 4.376 4.340 -0.002 0.000 0.202 75 Q C 1.260 177.089 176.000 -0.284 0.000 0.970 75 Q CA 0.807 56.497 55.803 -0.187 0.000 0.855 75 Q CB 0.161 28.798 28.738 -0.169 0.000 0.911 75 Q HN 0.175 nan 8.270 nan 0.000 0.438 76 R N -0.911 119.334 120.500 -0.424 0.000 2.297 76 R HA 0.079 4.418 4.340 -0.002 0.000 0.197 76 R C 1.135 177.180 176.300 -0.425 0.000 0.943 76 R CA 0.824 56.552 56.100 -0.620 0.000 1.038 76 R CB 0.435 29.924 30.300 -1.350 0.000 0.957 76 R HN 0.429 nan 8.270 nan 0.000 0.484 77 G N -0.085 108.563 108.800 -0.254 0.000 2.141 77 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.231 77 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.231 77 G C 0.502 175.389 174.900 -0.022 0.000 0.984 77 G CA -0.004 45.031 45.100 -0.109 0.000 0.660 77 G HN 0.597 nan 8.290 nan 0.000 0.525 78 G N -0.812 107.981 108.800 -0.012 0.000 2.580 78 G HA2 0.582 4.541 3.960 -0.002 0.000 0.278 78 G HA3 0.582 4.541 3.960 -0.002 0.000 0.278 78 G C -0.172 174.748 174.900 0.033 0.000 1.212 78 G CA -0.600 44.583 45.100 0.139 0.000 0.939 78 G HN 0.298 nan 8.290 nan 0.000 0.513 79 R N -0.203 120.308 120.500 0.019 0.000 2.439 79 R HA 0.515 4.854 4.340 -0.002 0.000 0.310 79 R C -0.033 176.218 176.300 -0.082 0.000 0.955 79 R CA -0.716 55.368 56.100 -0.026 0.000 0.853 79 R CB 1.413 31.700 30.300 -0.021 0.000 1.171 79 R HN 0.639 nan 8.270 nan 0.000 0.449 80 A N 4.647 127.388 122.820 -0.133 0.000 2.450 80 A HA 0.448 4.767 4.320 -0.002 0.000 0.255 80 A C -0.165 177.167 177.584 -0.420 0.000 1.096 80 A CA -0.060 51.786 52.037 -0.318 0.000 0.778 80 A CB 0.286 19.052 19.000 -0.390 0.000 1.031 80 A HN 0.620 nan 8.150 nan 0.000 0.494 81 L N 2.543 123.471 121.223 -0.491 0.000 2.381 81 L HA 0.503 4.842 4.340 -0.002 0.000 0.274 81 L C -1.239 175.352 176.870 -0.465 0.000 0.988 81 L CA -0.334 54.297 54.840 -0.349 0.000 0.824 81 L CB 1.622 43.586 42.059 -0.158 0.000 1.263 81 L HN 0.669 nan 8.230 nan 0.000 0.410 82 F N 1.609 121.550 119.950 -0.014 0.000 2.425 82 F HA 0.542 5.068 4.527 -0.002 0.000 0.331 82 F C 0.459 176.245 175.800 -0.023 0.000 1.085 82 F CA -0.504 57.480 58.000 -0.026 0.000 1.028 82 F CB 1.404 40.382 39.000 -0.037 0.000 1.177 82 F HN 0.371 nan 8.300 nan 0.000 0.487 83 Q N 0.626 120.524 119.800 0.162 0.000 2.496 83 Q HA 0.306 4.644 4.340 -0.002 0.000 0.286 83 Q C -1.187 174.854 176.000 0.069 0.000 1.103 83 Q CA -1.029 54.825 55.803 0.085 0.000 0.813 83 Q CB 1.631 30.398 28.738 0.048 0.000 1.444 83 Q HN 0.497 nan 8.270 nan 0.000 0.443 84 D N 0.823 121.248 120.400 0.042 0.000 2.449 84 D HA 0.123 4.762 4.640 -0.002 0.000 0.236 84 D C -0.109 176.208 176.300 0.029 0.000 1.149 84 D CA 0.561 54.576 54.000 0.025 0.000 0.878 84 D CB 0.516 41.331 40.800 0.025 0.000 1.198 84 D HN 0.268 nan 8.370 nan 0.000 0.446 85 I N 2.485 123.063 120.570 0.012 0.000 2.328 85 I HA 0.083 4.252 4.170 -0.002 0.000 0.287 85 I C 0.503 176.683 176.117 0.106 0.000 1.012 85 I CA -0.979 60.341 61.300 0.033 0.000 1.195 85 I CB 0.778 38.745 38.000 -0.055 0.000 1.350 85 I HN -0.120 nan 8.210 nan 0.000 0.464 86 K N 6.544 127.016 120.400 0.120 0.000 2.436 86 K HA 0.097 4.416 4.320 -0.002 0.000 0.275 86 K C 0.137 176.865 176.600 0.213 0.000 0.999 86 K CA -0.234 56.130 56.287 0.128 0.000 0.980 86 K CB 0.608 33.154 32.500 0.077 0.000 0.919 86 K HN 0.599 nan 8.250 nan 0.000 0.484 87 K N 2.108 122.609 120.400 0.168 0.000 2.276 87 K HA 0.213 4.532 4.320 -0.002 0.000 0.259 87 K C -2.306 174.256 176.600 -0.063 0.000 1.001 87 K CA -1.365 54.965 56.287 0.071 0.000 0.927 87 K CB -0.379 32.135 32.500 0.024 0.000 0.969 87 K HN 0.152 nan 8.250 nan 0.000 0.490 88 P HA -0.092 nan 4.420 nan 0.000 0.268 88 P C -0.032 177.230 177.300 -0.063 0.000 1.208 88 P CA 0.155 63.215 63.100 -0.067 0.000 0.777 88 P CB 0.652 32.361 31.700 0.014 0.000 0.875 89 A N 2.021 124.833 122.820 -0.015 0.000 2.019 89 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 89 A C 0.762 178.159 177.584 -0.311 0.000 1.164 89 A CA 1.498 53.469 52.037 -0.110 0.000 0.644 89 A CB -0.362 18.615 19.000 -0.038 0.000 0.805 89 A HN 0.511 nan 8.150 nan 0.000 0.449 90 E N -0.980 118.833 120.200 -0.644 0.000 2.312 90 E HA 0.301 4.650 4.350 -0.002 0.000 0.267 90 E C -0.727 175.328 176.600 -0.908 0.000 0.894 90 E CA -0.615 55.193 56.400 -0.987 0.000 0.773 90 E CB 1.326 29.988 29.700 -1.731 0.000 1.241 90 E HN 0.153 nan 8.360 nan 0.000 0.432 91 D N 0.688 120.690 120.400 -0.663 0.000 2.323 91 D HA 0.050 4.689 4.640 -0.002 0.000 0.218 91 D C -0.294 175.702 176.300 -0.507 0.000 0.973 91 D CA 0.880 54.627 54.000 -0.420 0.000 0.890 91 D CB 0.894 41.550 40.800 -0.239 0.000 1.011 91 D HN 0.356 nan 8.370 nan 0.000 0.499 92 E N -0.690 119.090 120.200 -0.699 0.000 2.266 92 E HA 0.224 4.573 4.350 -0.002 0.000 0.268 92 E C -0.531 175.434 176.600 -1.058 0.000 0.879 92 E CA -0.584 55.382 56.400 -0.724 0.000 0.762 92 E CB 1.821 31.368 29.700 -0.254 0.000 1.199 92 E HN 0.028 nan 8.360 nan 0.000 0.422 93 W N 1.882 122.461 121.300 -1.201 0.000 3.102 93 W HA 0.315 4.974 4.660 -0.001 0.000 0.401 93 W C 1.072 177.399 176.519 -0.320 0.000 1.070 93 W CA 0.257 57.189 57.345 -0.688 0.000 1.921 93 W CB 0.576 29.661 29.460 -0.625 0.000 1.118 93 W HN 0.959 nan 8.180 nan 0.000 0.647 94 G N 1.500 110.263 108.800 -0.061 0.000 2.550 94 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.277 94 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.277 94 G C 0.265 175.343 174.900 0.297 0.000 1.190 94 G CA 0.098 45.281 45.100 0.138 0.000 0.971 94 G HN 0.155 nan 8.290 nan 0.000 0.559 95 K N -0.499 120.077 120.400 0.293 0.000 2.210 95 K HA 0.607 4.926 4.320 -0.002 0.000 0.236 95 K C 1.802 178.692 176.600 0.484 0.000 1.016 95 K CA -0.090 56.420 56.287 0.372 0.000 0.913 95 K CB 0.799 33.435 32.500 0.228 0.000 1.141 95 K HN 0.446 nan 8.250 nan 0.000 0.462 96 T N 1.703 116.526 114.554 0.449 0.000 2.653 96 T HA -0.135 4.214 4.350 -0.002 0.000 0.268 96 T C -1.219 173.586 174.700 0.174 0.000 1.035 96 T CA 1.635 63.900 62.100 0.275 0.000 1.154 96 T CB -0.938 67.966 68.868 0.060 0.000 0.862 96 T HN 0.451 nan 8.240 nan 0.000 0.441 97 P HA -0.053 nan 4.420 nan 0.000 0.215 97 P C 1.194 178.574 177.300 0.133 0.000 1.153 97 P CA 1.059 64.195 63.100 0.060 0.000 0.853 97 P CB -0.103 31.615 31.700 0.030 0.000 0.788 98 D N -0.354 120.151 120.400 0.176 0.000 2.104 98 D HA -0.153 4.486 4.640 -0.002 0.000 0.194 98 D C 1.985 178.428 176.300 0.240 0.000 0.994 98 D CA 1.724 55.837 54.000 0.187 0.000 0.830 98 D CB -0.730 40.182 40.800 0.187 0.000 0.959 98 D HN 0.092 nan 8.370 nan 0.000 0.452 99 A N 0.752 123.772 122.820 0.334 0.000 1.930 99 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 99 A C 2.156 179.924 177.584 0.306 0.000 1.175 99 A CA 1.420 53.654 52.037 0.328 0.000 0.627 99 A CB -0.440 18.897 19.000 0.563 0.000 0.815 99 A HN 0.105 nan 8.150 nan 0.000 0.443 100 M N -0.120 119.682 119.600 0.337 0.000 2.175 100 M HA -0.051 4.428 4.480 -0.002 0.000 0.264 100 M C 1.802 178.238 176.300 0.228 0.000 1.063 100 M CA 1.618 57.111 55.300 0.321 0.000 1.119 100 M CB -0.354 32.351 32.600 0.174 0.000 1.377 100 M HN 0.366 nan 8.290 nan 0.000 0.415 101 K N -0.792 119.710 120.400 0.172 0.000 2.057 101 K HA -0.033 4.286 4.320 -0.002 0.000 0.206 101 K C 1.980 178.658 176.600 0.129 0.000 1.050 101 K CA 1.307 57.673 56.287 0.131 0.000 0.935 101 K CB -0.355 32.210 32.500 0.108 0.000 0.715 101 K HN 0.398 nan 8.250 nan 0.000 0.439 102 A N 1.556 124.461 122.820 0.142 0.000 1.902 102 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 102 A C 2.368 179.992 177.584 0.067 0.000 1.181 102 A CA 1.839 53.946 52.037 0.117 0.000 0.623 102 A CB -0.661 18.447 19.000 0.179 0.000 0.818 102 A HN 0.331 nan 8.150 nan 0.000 0.443 103 A N -0.865 122.023 122.820 0.113 0.000 1.902 103 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 103 A C 2.187 179.895 177.584 0.207 0.000 1.181 103 A CA 2.257 54.421 52.037 0.211 0.000 0.623 103 A CB -0.506 18.815 19.000 0.535 0.000 0.818 103 A HN 0.609 nan 8.150 nan 0.000 0.443 104 M N 0.427 120.138 119.600 0.186 0.000 2.086 104 M HA -0.046 4.433 4.480 -0.002 0.000 0.261 104 M C 2.137 178.495 176.300 0.095 0.000 1.067 104 M CA 1.995 57.379 55.300 0.140 0.000 1.116 104 M CB -0.651 32.020 32.600 0.118 0.000 1.348 104 M HN 0.346 nan 8.290 nan 0.000 0.407 105 A N -0.113 122.755 122.820 0.079 0.000 1.908 105 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 105 A C 2.155 179.761 177.584 0.037 0.000 1.181 105 A CA 1.884 53.953 52.037 0.054 0.000 0.627 105 A CB -1.235 17.796 19.000 0.051 0.000 0.818 105 A HN 0.614 nan 8.150 nan 0.000 0.445 106 L N -0.240 120.998 121.223 0.026 0.000 2.017 106 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 106 L C 2.180 179.056 176.870 0.010 0.000 1.073 106 L CA 2.321 57.151 54.840 -0.016 0.000 0.745 106 L CB -0.619 41.378 42.059 -0.104 0.000 0.894 106 L HN 0.332 nan 8.230 nan 0.000 0.432 107 E N 0.161 120.400 120.200 0.066 0.000 2.110 107 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 107 E C 2.198 178.830 176.600 0.053 0.000 0.988 107 E CA 1.193 57.638 56.400 0.075 0.000 0.804 107 E CB -0.215 29.556 29.700 0.118 0.000 0.745 107 E HN 0.568 nan 8.360 nan 0.000 0.458 108 K N 0.706 121.136 120.400 0.050 0.000 2.097 108 K HA -0.124 4.195 4.320 -0.002 0.000 0.206 108 K C 2.202 178.822 176.600 0.033 0.000 1.049 108 K CA 1.024 57.336 56.287 0.042 0.000 0.933 108 K CB -0.044 32.479 32.500 0.039 0.000 0.717 108 K HN -0.029 nan 8.250 nan 0.000 0.442 109 K N 0.859 121.273 120.400 0.023 0.000 2.057 109 K HA -0.150 4.169 4.320 -0.002 0.000 0.206 109 K C 2.019 178.628 176.600 0.015 0.000 1.050 109 K CA 0.925 57.221 56.287 0.016 0.000 0.935 109 K CB 0.022 32.524 32.500 0.004 0.000 0.715 109 K HN -0.057 nan 8.250 nan 0.000 0.439 110 L N 1.945 123.166 121.223 -0.002 0.000 2.017 110 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 110 L C 2.122 179.029 176.870 0.061 0.000 1.073 110 L CA 1.648 56.481 54.840 -0.011 0.000 0.745 110 L CB -0.948 41.046 42.059 -0.108 0.000 0.894 110 L HN 0.298 nan 8.230 nan 0.000 0.432 111 N N -0.874 117.865 118.700 0.065 0.000 2.120 111 N HA -0.250 4.489 4.740 -0.002 0.000 0.188 111 N C 1.898 177.447 175.510 0.065 0.000 1.024 111 N CA 1.274 54.371 53.050 0.080 0.000 0.852 111 N CB -0.057 38.469 38.487 0.066 0.000 1.003 111 N HN 0.285 nan 8.380 nan 0.000 0.424 112 Q N 0.114 119.944 119.800 0.050 0.000 2.124 112 Q HA 0.095 4.434 4.340 -0.002 0.000 0.202 112 Q C 1.831 177.861 176.000 0.051 0.000 0.977 112 Q CA 1.847 57.676 55.803 0.044 0.000 0.850 112 Q CB -0.689 28.069 28.738 0.034 0.000 0.901 112 Q HN 0.416 nan 8.270 nan 0.000 0.429 113 A N -0.047 122.808 122.820 0.057 0.000 1.933 113 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 113 A C 2.097 179.726 177.584 0.075 0.000 1.175 113 A CA 1.330 53.405 52.037 0.064 0.000 0.628 113 A CB -0.687 18.358 19.000 0.074 0.000 0.814 113 A HN 0.447 nan 8.150 nan 0.000 0.444 114 L N -0.718 120.558 121.223 0.089 0.000 2.056 114 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 114 L C 2.539 179.467 176.870 0.098 0.000 1.078 114 L CA 0.951 55.842 54.840 0.084 0.000 0.749 114 L CB -0.500 41.624 42.059 0.108 0.000 0.901 114 L HN 0.372 nan 8.230 nan 0.000 0.433 115 L N -0.547 120.724 121.223 0.081 0.000 2.046 115 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 115 L C 2.200 179.131 176.870 0.100 0.000 1.077 115 L CA 1.061 55.946 54.840 0.075 0.000 0.747 115 L CB -0.618 41.465 42.059 0.039 0.000 0.896 115 L HN 0.270 nan 8.230 nan 0.000 0.432 116 D N 0.009 120.455 120.400 0.076 0.000 2.144 116 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 116 D C 2.248 178.590 176.300 0.069 0.000 0.984 116 D CA 0.938 54.977 54.000 0.064 0.000 0.834 116 D CB -0.093 40.734 40.800 0.045 0.000 0.955 116 D HN 0.204 nan 8.370 nan 0.000 0.465 117 L N 0.403 121.671 121.223 0.074 0.000 2.056 117 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 117 L C 2.428 179.344 176.870 0.077 0.000 1.078 117 L CA 1.411 56.286 54.840 0.059 0.000 0.749 117 L CB -0.286 41.804 42.059 0.051 0.000 0.901 117 L HN 0.219 nan 8.230 nan 0.000 0.433 118 H N 0.044 119.136 119.070 0.036 0.000 2.353 118 H HA -0.148 4.407 4.556 -0.002 0.000 0.300 118 H C 1.979 177.328 175.328 0.034 0.000 1.090 118 H CA 1.618 57.692 56.048 0.044 0.000 1.327 118 H CB 0.275 30.064 29.762 0.045 0.000 1.383 118 H HN 0.435 nan 8.280 nan 0.000 0.508 119 A N 1.187 124.119 122.820 0.187 0.000 1.902 119 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 119 A C 2.557 180.158 177.584 0.029 0.000 1.181 119 A CA 1.386 53.495 52.037 0.120 0.000 0.623 119 A CB -0.833 18.226 19.000 0.097 0.000 0.818 119 A HN 0.420 nan 8.150 nan 0.000 0.443 120 L N 0.135 121.366 121.223 0.014 0.000 2.083 120 L HA -0.011 4.328 4.340 -0.002 0.000 0.209 120 L C 2.333 179.178 176.870 -0.042 0.000 1.083 120 L CA 2.277 57.108 54.840 -0.014 0.000 0.752 120 L CB -0.998 41.052 42.059 -0.015 0.000 0.899 120 L HN 0.287 nan 8.230 nan 0.000 0.433 121 G N -1.937 106.822 108.800 -0.068 0.000 2.422 121 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.218 121 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.218 121 G C 1.689 176.525 174.900 -0.106 0.000 1.140 121 G CA 0.845 45.890 45.100 -0.091 0.000 0.775 121 G HN 0.471 nan 8.290 nan 0.000 0.545 122 S N 0.727 116.345 115.700 -0.136 0.000 2.368 122 S HA 0.090 4.559 4.470 -0.002 0.000 0.224 122 S C 2.715 177.297 174.600 -0.031 0.000 1.029 122 S CA 1.496 59.646 58.200 -0.083 0.000 0.988 122 S CB -0.427 62.752 63.200 -0.036 0.000 0.838 122 S HN 0.499 nan 8.310 nan 0.000 0.462 123 A N 1.406 124.213 122.820 -0.022 0.000 2.019 123 A HA 0.026 4.345 4.320 -0.002 0.000 0.219 123 A C 2.006 179.580 177.584 -0.018 0.000 1.164 123 A CA 0.952 52.982 52.037 -0.012 0.000 0.644 123 A CB -0.294 18.700 19.000 -0.009 0.000 0.805 123 A HN 0.446 nan 8.150 nan 0.000 0.449 124 R N -0.001 120.483 120.500 -0.027 0.000 2.393 124 R HA 0.066 4.405 4.340 -0.002 0.000 0.244 124 R C 0.275 176.566 176.300 -0.014 0.000 0.920 124 R CA 0.877 56.962 56.100 -0.026 0.000 1.076 124 R CB -1.035 29.239 30.300 -0.042 0.000 1.119 124 R HN 0.729 nan 8.270 nan 0.000 0.524 125 T N -0.342 114.204 114.554 -0.013 0.000 3.287 125 T HA -0.204 4.144 4.350 -0.002 0.000 0.428 125 T C -0.366 174.341 174.700 0.011 0.000 0.770 125 T CA 0.706 62.804 62.100 -0.002 0.000 2.165 125 T CB -1.405 67.466 68.868 0.005 0.000 1.677 125 T HN 0.177 nan 8.240 nan 0.000 0.633 126 D N 2.524 122.929 120.400 0.009 0.000 2.434 126 D HA 0.306 4.945 4.640 -0.002 0.000 0.275 126 D C -0.728 175.602 176.300 0.051 0.000 1.172 126 D CA -2.334 51.695 54.000 0.049 0.000 0.916 126 D CB 1.546 42.386 40.800 0.068 0.000 1.041 126 D HN 0.277 nan 8.370 nan 0.000 0.501 127 P HA -0.190 nan 4.420 nan 0.000 0.219 127 P C 1.368 178.723 177.300 0.092 0.000 1.146 127 P CA 0.883 64.019 63.100 0.060 0.000 0.808 127 P CB 0.221 31.957 31.700 0.060 0.000 0.779 128 H N 0.288 119.389 119.070 0.052 0.000 2.357 128 H HA -0.068 4.487 4.556 -0.002 0.000 0.301 128 H C 1.965 177.364 175.328 0.120 0.000 1.082 128 H CA 1.041 57.132 56.048 0.072 0.000 1.342 128 H CB -0.439 29.341 29.762 0.031 0.000 1.389 128 H HN -0.017 nan 8.280 nan 0.000 0.511 129 L N 0.636 121.960 121.223 0.169 0.000 2.046 129 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 129 L C 2.744 179.700 176.870 0.144 0.000 1.077 129 L CA 1.535 56.475 54.840 0.166 0.000 0.747 129 L CB -0.917 41.236 42.059 0.157 0.000 0.896 129 L HN 0.303 nan 8.230 nan 0.000 0.432 130 C N -0.229 119.093 119.300 0.038 0.000 2.432 130 C HA -0.166 4.293 4.460 -0.002 0.000 0.277 130 C C 2.502 177.575 174.990 0.138 0.000 1.249 130 C CA 1.034 60.061 59.018 0.014 0.000 1.725 130 C CB -1.129 26.539 27.740 -0.120 0.000 2.028 130 C HN 0.733 nan 8.230 nan 0.000 0.477 131 D N -0.213 120.230 120.400 0.072 0.000 2.117 131 D HA -0.202 4.437 4.640 -0.002 0.000 0.197 131 D C 1.879 178.209 176.300 0.050 0.000 0.987 131 D CA 1.236 55.258 54.000 0.037 0.000 0.829 131 D CB -0.355 40.434 40.800 -0.018 0.000 0.961 131 D HN 0.501 nan 8.370 nan 0.000 0.460 132 F N 0.068 119.968 119.950 -0.084 0.000 2.095 132 F HA -0.145 4.381 4.527 -0.002 0.000 0.298 132 F C 1.845 177.778 175.800 0.222 0.000 1.104 132 F CA 0.977 59.005 58.000 0.047 0.000 1.232 132 F CB -0.187 38.811 39.000 -0.003 0.000 0.987 132 F HN 0.019 nan 8.300 nan 0.000 0.475 133 L N 0.734 122.095 121.223 0.231 0.000 2.056 133 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 133 L C 2.297 179.256 176.870 0.149 0.000 1.078 133 L CA 1.762 56.730 54.840 0.213 0.000 0.749 133 L CB -1.128 41.087 42.059 0.260 0.000 0.901 133 L HN 0.214 nan 8.230 nan 0.000 0.433 134 E N -1.612 118.649 120.200 0.101 0.000 2.072 134 E HA -0.159 4.190 4.350 -0.002 0.000 0.191 134 E C 1.956 178.510 176.600 -0.078 0.000 0.985 134 E CA 1.612 58.028 56.400 0.026 0.000 0.801 134 E CB -0.064 29.658 29.700 0.037 0.000 0.750 134 E HN 0.440 nan 8.360 nan 0.000 0.452 135 T N -0.094 114.351 114.554 -0.182 0.000 2.812 135 T HA -0.071 4.278 4.350 -0.002 0.000 0.264 135 T C 1.324 175.687 174.700 -0.562 0.000 1.042 135 T CA 0.937 62.803 62.100 -0.391 0.000 1.140 135 T CB -0.059 68.481 68.868 -0.546 0.000 0.870 135 T HN 0.243 nan 8.240 nan 0.000 0.445 136 H N -1.424 117.468 119.070 -0.297 0.000 2.705 136 H HA 0.337 4.891 4.556 -0.002 0.000 0.269 136 H C 0.826 175.721 175.328 -0.721 0.000 0.998 136 H CA 0.234 55.959 56.048 -0.538 0.000 1.193 136 H CB 0.447 29.716 29.762 -0.822 0.000 1.485 136 H HN 0.372 nan 8.280 nan 0.000 0.521 137 F N -0.613 119.273 119.950 -0.106 0.000 2.421 137 F HA 0.123 4.649 4.527 -0.001 0.000 0.270 137 F C 2.179 177.980 175.800 0.002 0.000 0.894 137 F CA -0.090 57.892 58.000 -0.029 0.000 1.128 137 F CB -0.093 38.898 39.000 -0.015 0.000 1.011 137 F HN -0.136 nan 8.300 nan 0.000 0.788 138 L N 0.379 121.710 121.223 0.180 0.000 1.990 138 L HA -0.248 4.091 4.340 -0.002 0.000 0.213 138 L C 2.002 178.899 176.870 0.044 0.000 1.072 138 L CA 2.043 56.940 54.840 0.094 0.000 0.755 138 L CB -0.607 41.475 42.059 0.039 0.000 0.889 138 L HN 0.166 nan 8.230 nan 0.000 0.432 139 D N -0.189 120.214 120.400 0.005 0.000 2.178 139 D HA -0.214 4.425 4.640 -0.002 0.000 0.202 139 D C 2.101 178.397 176.300 -0.007 0.000 0.974 139 D CA 0.992 54.983 54.000 -0.014 0.000 0.841 139 D CB 0.144 40.920 40.800 -0.040 0.000 0.953 139 D HN 0.303 nan 8.370 nan 0.000 0.478 140 E N -0.085 120.110 120.200 -0.008 0.000 2.077 140 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 140 E C 1.731 178.350 176.600 0.032 0.000 0.989 140 E CA 0.988 57.384 56.400 -0.007 0.000 0.800 140 E CB 0.110 29.790 29.700 -0.034 0.000 0.746 140 E HN 0.180 nan 8.360 nan 0.000 0.452 141 E N 0.238 120.482 120.200 0.074 0.000 2.072 141 E HA -0.134 4.215 4.350 -0.002 0.000 0.191 141 E C 2.292 178.922 176.600 0.050 0.000 0.985 141 E CA 0.792 57.243 56.400 0.084 0.000 0.801 141 E CB -0.299 29.472 29.700 0.118 0.000 0.750 141 E HN 0.190 nan 8.360 nan 0.000 0.452 142 V N 1.837 121.772 119.914 0.035 0.000 2.287 142 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 142 V C 2.310 178.409 176.094 0.008 0.000 1.053 142 V CA 1.916 64.227 62.300 0.018 0.000 1.027 142 V CB -0.350 31.477 31.823 0.006 0.000 0.646 142 V HN 0.245 nan 8.190 nan 0.000 0.447 143 K N -0.646 119.755 120.400 0.002 0.000 2.097 143 K HA -0.159 4.160 4.320 -0.002 0.000 0.205 143 K C 2.077 178.674 176.600 -0.006 0.000 1.050 143 K CA 1.298 57.580 56.287 -0.009 0.000 0.938 143 K CB -0.358 32.132 32.500 -0.017 0.000 0.718 143 K HN 0.284 nan 8.250 nan 0.000 0.442 144 L N 1.658 122.887 121.223 0.009 0.000 2.027 144 L HA -0.105 4.234 4.340 -0.002 0.000 0.206 144 L C 1.924 178.815 176.870 0.036 0.000 1.074 144 L CA 1.499 56.352 54.840 0.021 0.000 0.745 144 L CB -0.277 41.799 42.059 0.028 0.000 0.898 144 L HN 0.108 nan 8.230 nan 0.000 0.433 145 I N -0.431 120.162 120.570 0.039 0.000 2.286 145 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 145 I C 2.445 178.571 176.117 0.015 0.000 1.115 145 I CA 1.301 62.627 61.300 0.042 0.000 1.392 145 I CB -0.365 37.660 38.000 0.042 0.000 1.065 145 I HN 0.274 nan 8.210 nan 0.000 0.418 146 K N 1.838 122.235 120.400 -0.004 0.000 2.057 146 K HA -0.220 4.099 4.320 -0.002 0.000 0.207 146 K C 2.054 178.616 176.600 -0.063 0.000 1.049 146 K CA 1.681 57.953 56.287 -0.025 0.000 0.931 146 K CB -0.273 32.212 32.500 -0.025 0.000 0.714 146 K HN 0.106 nan 8.250 nan 0.000 0.440 147 K N -0.152 120.197 120.400 -0.084 0.000 2.057 147 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 147 K C 2.069 178.478 176.600 -0.318 0.000 1.049 147 K CA 1.751 57.913 56.287 -0.210 0.000 0.931 147 K CB -0.113 32.297 32.500 -0.150 0.000 0.714 147 K HN 0.193 nan 8.250 nan 0.000 0.440 148 M N -0.184 119.362 119.600 -0.090 0.000 2.229 148 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 148 M C 2.203 178.509 176.300 0.010 0.000 1.063 148 M CA 1.566 56.877 55.300 0.018 0.000 1.114 148 M CB -0.306 32.381 32.600 0.144 0.000 1.387 148 M HN 0.372 nan 8.290 nan 0.000 0.420 149 G N 0.408 109.200 108.800 -0.012 0.000 2.421 149 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.216 149 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.216 149 G C 0.976 175.870 174.900 -0.011 0.000 1.171 149 G CA 1.145 46.243 45.100 -0.003 0.000 0.775 149 G HN 0.328 nan 8.290 nan 0.000 0.543 150 D N 0.154 120.523 120.400 -0.052 0.000 2.104 150 D HA -0.095 4.544 4.640 -0.002 0.000 0.194 150 D C 2.257 178.604 176.300 0.079 0.000 0.994 150 D CA 0.958 54.944 54.000 -0.024 0.000 0.830 150 D CB -0.396 40.354 40.800 -0.083 0.000 0.959 150 D HN 0.283 nan 8.370 nan 0.000 0.452 151 H N 0.169 119.263 119.070 0.041 0.000 2.353 151 H HA -0.005 4.550 4.556 -0.002 0.000 0.300 151 H C 2.432 177.692 175.328 -0.114 0.000 1.090 151 H CA 0.544 56.624 56.048 0.053 0.000 1.327 151 H CB -0.680 29.110 29.762 0.047 0.000 1.383 151 H HN 0.167 nan 8.280 nan 0.000 0.508 152 L N -0.120 121.138 121.223 0.057 0.000 2.046 152 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 152 L C 2.462 179.331 176.870 -0.003 0.000 1.077 152 L CA 1.566 56.403 54.840 -0.006 0.000 0.747 152 L CB -0.522 41.551 42.059 0.024 0.000 0.896 152 L HN 0.253 nan 8.230 nan 0.000 0.432 153 T N -0.717 113.846 114.554 0.015 0.000 2.746 153 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 153 T C 1.729 176.460 174.700 0.051 0.000 1.039 153 T CA 1.239 63.352 62.100 0.021 0.000 1.142 153 T CB -0.206 68.668 68.868 0.010 0.000 0.866 153 T HN 0.326 nan 8.240 nan 0.000 0.444 154 N N 0.971 119.697 118.700 0.043 0.000 2.188 154 N HA 0.061 4.800 4.740 -0.002 0.000 0.184 154 N C 1.926 177.388 175.510 -0.079 0.000 1.018 154 N CA 0.773 53.852 53.050 0.049 0.000 0.858 154 N CB -0.238 38.367 38.487 0.197 0.000 0.989 154 N HN 0.343 nan 8.380 nan 0.000 0.426 155 L N 0.538 121.601 121.223 -0.267 0.000 2.046 155 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 155 L C 2.588 179.391 176.870 -0.112 0.000 1.077 155 L CA 1.073 55.708 54.840 -0.341 0.000 0.747 155 L CB -0.642 41.150 42.059 -0.444 0.000 0.896 155 L HN 0.338 nan 8.230 nan 0.000 0.432 156 H N 0.927 119.931 119.070 -0.109 0.000 2.387 156 H HA -0.203 4.352 4.556 -0.002 0.000 0.299 156 H C 2.314 177.620 175.328 -0.036 0.000 1.090 156 H CA 1.778 57.794 56.048 -0.055 0.000 1.332 156 H CB 0.101 29.843 29.762 -0.034 0.000 1.386 156 H HN 0.237 nan 8.280 nan 0.000 0.516 157 R N 0.476 121.034 120.500 0.098 0.000 2.193 157 R HA -0.040 4.299 4.340 -0.002 0.000 0.229 157 R C 1.625 177.912 176.300 -0.022 0.000 1.110 157 R CA 0.935 57.071 56.100 0.060 0.000 0.988 157 R CB -0.056 30.293 30.300 0.081 0.000 0.871 157 R HN 0.334 nan 8.270 nan 0.000 0.458 158 L N 0.419 121.615 121.223 -0.045 0.000 2.628 158 L HA 0.290 4.629 4.340 -0.002 0.000 0.229 158 L C 1.132 177.961 176.870 -0.068 0.000 1.137 158 L CA -0.351 54.465 54.840 -0.039 0.000 0.909 158 L CB 0.662 42.710 42.059 -0.018 0.000 1.137 158 L HN 0.196 nan 8.230 nan 0.000 0.470 159 G N -0.591 108.130 108.800 -0.132 0.000 2.553 159 G HA2 0.547 4.506 3.960 -0.002 0.000 0.278 159 G HA3 0.547 4.506 3.960 -0.002 0.000 0.278 159 G C 0.245 175.082 174.900 -0.105 0.000 1.349 159 G CA 0.458 45.477 45.100 -0.136 0.000 1.037 159 G HN 0.333 nan 8.290 nan 0.000 0.508 160 G N -1.200 107.547 108.800 -0.087 0.000 2.447 160 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.220 160 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.220 160 G C -1.065 173.817 174.900 -0.029 0.000 1.261 160 G CA 0.267 45.332 45.100 -0.057 0.000 1.000 160 G HN 0.725 nan 8.290 nan 0.000 0.515 161 P HA -0.016 nan 4.420 nan 0.000 0.216 161 P C 0.917 178.215 177.300 -0.004 0.000 1.150 161 P CA 1.990 65.085 63.100 -0.009 0.000 0.837 161 P CB -0.170 31.526 31.700 -0.007 0.000 0.786 162 E N -0.347 119.851 120.200 -0.004 0.000 2.338 162 E HA 0.463 4.812 4.350 -0.002 0.000 0.231 162 E C 1.221 177.827 176.600 0.010 0.000 1.231 162 E CA -0.254 56.149 56.400 0.005 0.000 1.490 162 E CB -0.004 29.700 29.700 0.006 0.000 1.360 162 E HN 0.077 nan 8.360 nan 0.000 0.435 163 A N 1.426 124.250 122.820 0.006 0.000 1.969 163 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 163 A C 2.238 179.844 177.584 0.037 0.000 1.169 163 A CA 1.418 53.460 52.037 0.010 0.000 0.635 163 A CB -0.780 18.222 19.000 0.003 0.000 0.810 163 A HN 0.514 nan 8.150 nan 0.000 0.445 164 G N -0.010 108.815 108.800 0.042 0.000 2.418 164 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.217 164 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.217 164 G C 1.485 176.437 174.900 0.087 0.000 1.158 164 G CA 1.217 46.354 45.100 0.062 0.000 0.771 164 G HN 0.516 nan 8.290 nan 0.000 0.545 165 L N 1.551 122.814 121.223 0.066 0.000 2.046 165 L HA 0.157 4.496 4.340 -0.002 0.000 0.208 165 L C 2.759 179.715 176.870 0.142 0.000 1.077 165 L CA 2.373 57.269 54.840 0.093 0.000 0.747 165 L CB -0.948 41.143 42.059 0.053 0.000 0.896 165 L HN 0.156 nan 8.230 nan 0.000 0.432 166 G N -1.260 107.595 108.800 0.092 0.000 2.418 166 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.217 166 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.217 166 G C 1.510 176.478 174.900 0.113 0.000 1.158 166 G CA 0.732 45.883 45.100 0.084 0.000 0.771 166 G HN 0.534 nan 8.290 nan 0.000 0.545 167 E N -0.755 119.510 120.200 0.110 0.000 2.110 167 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 167 E C 1.993 178.701 176.600 0.180 0.000 0.988 167 E CA 0.855 57.331 56.400 0.127 0.000 0.804 167 E CB -0.268 29.508 29.700 0.126 0.000 0.745 167 E HN 0.605 nan 8.360 nan 0.000 0.458 168 Y N 0.825 121.165 120.300 0.068 0.000 2.163 168 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 168 Y C 1.930 177.854 175.900 0.040 0.000 1.136 168 Y CA 1.559 59.689 58.100 0.050 0.000 1.147 168 Y CB -0.109 38.371 38.460 0.034 0.000 0.987 168 Y HN 0.002 nan 8.280 nan 0.000 0.509 169 L N -1.012 120.242 121.223 0.052 0.000 2.083 169 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 169 L C 2.329 179.149 176.870 -0.082 0.000 1.083 169 L CA 1.514 56.322 54.840 -0.053 0.000 0.752 169 L CB -0.727 41.375 42.059 0.072 0.000 0.899 169 L HN 0.311 nan 8.230 nan 0.000 0.433 170 F N 0.947 120.813 119.950 -0.141 0.000 2.134 170 F HA -0.234 4.292 4.527 -0.001 0.000 0.299 170 F C 2.678 178.333 175.800 -0.241 0.000 1.097 170 F CA 1.774 59.669 58.000 -0.174 0.000 1.264 170 F CB -0.174 38.732 39.000 -0.157 0.000 1.001 170 F HN 0.067 nan 8.300 nan 0.000 0.479 171 E N 0.368 120.468 120.200 -0.168 0.000 2.110 171 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 171 E C 2.278 178.659 176.600 -0.365 0.000 0.988 171 E CA 0.959 57.189 56.400 -0.284 0.000 0.804 171 E CB -0.064 29.544 29.700 -0.155 0.000 0.745 171 E HN 0.319 nan 8.360 nan 0.000 0.458 172 R N -0.042 120.212 120.500 -0.411 0.000 2.073 172 R HA 0.030 4.369 4.340 -0.002 0.000 0.229 172 R C 2.497 178.617 176.300 -0.300 0.000 1.120 172 R CA 0.710 56.577 56.100 -0.389 0.000 0.967 172 R CB -0.393 29.594 30.300 -0.521 0.000 0.862 172 R HN 0.288 nan 8.270 nan 0.000 0.436 173 L N -0.668 120.378 121.223 -0.295 0.000 2.513 173 L HA 0.106 4.445 4.340 -0.002 0.000 0.222 173 L C 1.615 178.307 176.870 -0.296 0.000 1.096 173 L CA 0.566 55.263 54.840 -0.239 0.000 0.857 173 L CB 0.117 42.079 42.059 -0.161 0.000 1.026 173 L HN 0.075 nan 8.230 nan 0.000 0.469 174 T N -0.505 113.756 114.554 -0.489 0.000 3.071 174 T HA 0.254 4.603 4.350 -0.002 0.000 0.239 174 T C 0.960 175.320 174.700 -0.566 0.000 0.997 174 T CA 0.028 61.774 62.100 -0.590 0.000 1.134 174 T CB 0.321 68.555 68.868 -1.056 0.000 0.928 174 T HN -0.086 nan 8.240 nan 0.000 0.453 175 L N 0.000 120.811 121.223 -0.686 0.000 2.949 175 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 175 L CA 0.000 54.549 54.840 -0.485 0.000 0.813 175 L CB 0.000 41.747 42.059 -0.519 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502