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 1zc3_1_A DATA FIRST_RESID 11 DATA SEQUENCE SLALHKVIMV GSGGVGKSAL TLQFMYDEFV EDYEPTKADS YRKKVVLDGE DATA SEQUENCE EVQIDILDTA GLEDYAAIRD NYFRSGEGFL CVFSITEMES FAATADFREQ DATA SEQUENCE ILRVKEDENV PFLLVGNKSD LEDKRQVSVE EAKNRAEQWN VNYVETSAKT DATA SEQUENCE RANVDKVFFD LMREIRARKM EDS 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.584 174.600 -0.026 0.000 1.055 11 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 11 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 12 L N 2.635 123.839 121.223 -0.031 0.000 2.578 12 L HA 0.322 4.662 4.340 -0.000 0.000 0.279 12 L C 1.143 177.965 176.870 -0.081 0.000 1.227 12 L CA 0.828 55.641 54.840 -0.046 0.000 0.900 12 L CB -0.405 41.629 42.059 -0.042 0.000 1.144 12 L HN 0.907 nan 8.230 nan 0.000 0.496 13 A N 3.897 126.648 122.820 -0.116 0.000 2.366 13 A HA 0.504 4.824 4.320 -0.000 0.000 0.250 13 A C -0.478 176.931 177.584 -0.293 0.000 1.099 13 A CA -0.168 51.746 52.037 -0.205 0.000 0.794 13 A CB 0.297 19.141 19.000 -0.259 0.000 1.056 13 A HN 0.631 nan 8.150 nan 0.000 0.499 14 L N 1.022 122.030 121.223 -0.359 0.000 2.441 14 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 14 L C -1.392 175.294 176.870 -0.307 0.000 0.973 14 L CA -0.148 54.523 54.840 -0.281 0.000 0.842 14 L CB 1.478 43.460 42.059 -0.128 0.000 1.239 14 L HN 0.707 nan 8.230 nan 0.000 0.406 15 H N 4.393 123.435 119.070 -0.046 0.000 2.541 15 H HA 0.405 4.961 4.556 -0.000 0.000 0.316 15 H C -0.691 174.593 175.328 -0.074 0.000 1.043 15 H CA -0.512 55.499 56.048 -0.061 0.000 1.232 15 H CB 1.238 30.954 29.762 -0.077 0.000 1.406 15 H HN 0.468 nan 8.280 nan 0.000 0.469 16 K N 3.060 123.479 120.400 0.031 0.000 2.267 16 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 16 K C -0.357 176.164 176.600 -0.132 0.000 1.078 16 K CA -0.462 55.798 56.287 -0.045 0.000 0.903 16 K CB 1.421 33.892 32.500 -0.048 0.000 1.111 16 K HN 0.180 nan 8.250 nan 0.000 0.475 17 V N 4.817 124.653 119.914 -0.130 0.000 2.532 17 V HA 0.379 4.499 4.120 -0.000 0.000 0.295 17 V C -0.111 175.836 176.094 -0.245 0.000 1.041 17 V CA -0.885 61.289 62.300 -0.211 0.000 0.926 17 V CB 1.515 33.278 31.823 -0.099 0.000 0.992 17 V HN 0.603 nan 8.190 nan 0.000 0.457 18 I N 5.175 125.496 120.570 -0.416 0.000 2.436 18 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 18 I C -0.246 175.731 176.117 -0.233 0.000 1.010 18 I CA -0.766 60.342 61.300 -0.320 0.000 1.098 18 I CB 1.862 39.591 38.000 -0.453 0.000 1.266 18 I HN 0.436 nan 8.210 nan 0.000 0.434 19 M N 6.458 125.975 119.600 -0.137 0.000 2.146 19 M HA 0.428 4.908 4.480 -0.000 0.000 0.357 19 M C -0.224 175.986 176.300 -0.149 0.000 1.261 19 M CA -0.477 54.739 55.300 -0.141 0.000 1.106 19 M CB 1.157 33.710 32.600 -0.078 0.000 1.612 19 M HN 0.173 nan 8.290 nan 0.000 0.470 20 V N 1.762 121.538 119.914 -0.230 0.000 2.876 20 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 20 V C 0.212 176.008 176.094 -0.496 0.000 1.085 20 V CA -0.439 61.640 62.300 -0.369 0.000 0.945 20 V CB 2.217 33.771 31.823 -0.448 0.000 1.017 20 V HN 1.070 nan 8.190 nan 0.000 0.428 21 G N 1.914 110.227 108.800 -0.811 0.000 2.350 21 G HA2 0.312 4.271 3.960 -0.000 0.000 0.305 21 G HA3 0.312 4.271 3.960 -0.000 0.000 0.305 21 G C -0.742 174.130 174.900 -0.046 0.000 1.479 21 G CA -0.475 44.322 45.100 -0.505 0.000 0.949 21 G HN 0.702 nan 8.290 nan 0.000 0.651 22 S N -0.731 115.205 115.700 0.394 0.000 2.572 22 S HA 0.480 4.950 4.470 -0.000 0.000 0.267 22 S C 1.324 176.076 174.600 0.254 0.000 1.361 22 S CA 0.420 58.869 58.200 0.416 0.000 1.009 22 S CB 0.810 64.230 63.200 0.366 0.000 0.888 22 S HN 1.645 nan 8.310 nan 0.000 0.553 23 G N -0.514 108.435 108.800 0.249 0.000 2.432 23 G HA2 0.413 4.373 3.960 -0.000 0.000 0.239 23 G HA3 0.413 4.373 3.960 -0.000 0.000 0.239 23 G C 1.145 176.196 174.900 0.251 0.000 1.291 23 G CA -0.085 45.161 45.100 0.244 0.000 0.863 23 G HN 1.513 nan 8.290 nan 0.000 0.560 24 G N -0.048 108.875 108.800 0.206 0.000 2.212 24 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.266 24 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.266 24 G C 1.408 176.340 174.900 0.054 0.000 0.978 24 G CA 1.063 46.235 45.100 0.119 0.000 0.632 24 G HN 1.992 nan 8.290 nan 0.000 0.537 25 V N -1.903 118.058 119.914 0.079 0.000 2.913 25 V HA 0.444 4.564 4.120 -0.000 0.000 0.260 25 V C 1.964 178.065 176.094 0.011 0.000 1.098 25 V CA 1.904 64.248 62.300 0.073 0.000 1.121 25 V CB -0.452 31.439 31.823 0.113 0.000 0.714 25 V HN 2.345 nan 8.190 nan 0.000 0.487 26 G N -0.077 108.705 108.800 -0.030 0.000 2.145 26 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.145 26 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.145 26 G C 0.491 175.374 174.900 -0.028 0.000 1.017 26 G CA 0.244 45.327 45.100 -0.028 0.000 0.682 26 G HN 0.487 nan 8.290 nan 0.000 0.504 27 K N 0.451 120.826 120.400 -0.042 0.000 2.026 27 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 27 K C 2.567 179.159 176.600 -0.014 0.000 1.048 27 K CA 1.717 57.982 56.287 -0.037 0.000 0.929 27 K CB -0.211 32.262 32.500 -0.045 0.000 0.713 27 K HN 0.298 nan 8.250 nan 0.000 0.439 28 S N 0.852 116.534 115.700 -0.030 0.000 2.383 28 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 28 S C 2.140 176.726 174.600 -0.024 0.000 1.026 28 S CA 1.066 59.252 58.200 -0.023 0.000 0.981 28 S CB -0.162 63.021 63.200 -0.028 0.000 0.818 28 S HN 0.423 nan 8.310 nan 0.000 0.472 29 A N 1.492 124.307 122.820 -0.007 0.000 1.902 29 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 29 A C 2.104 179.755 177.584 0.111 0.000 1.181 29 A CA 1.089 53.166 52.037 0.067 0.000 0.623 29 A CB -0.715 18.380 19.000 0.157 0.000 0.818 29 A HN 0.436 nan 8.150 nan 0.000 0.443 30 L N -0.734 120.547 121.223 0.096 0.000 2.046 30 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 30 L C 2.842 179.829 176.870 0.196 0.000 1.077 30 L CA 1.826 56.761 54.840 0.158 0.000 0.747 30 L CB -0.847 41.282 42.059 0.117 0.000 0.896 30 L HN 0.359 nan 8.230 nan 0.000 0.432 31 T N 0.171 114.781 114.554 0.093 0.000 2.708 31 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 31 T C 1.920 176.455 174.700 -0.275 0.000 1.037 31 T CA 1.302 63.339 62.100 -0.106 0.000 1.146 31 T CB -0.262 68.473 68.868 -0.221 0.000 0.865 31 T HN 0.195 nan 8.240 nan 0.000 0.435 32 L N 0.708 121.813 121.223 -0.197 0.000 2.141 32 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 32 L C 2.823 179.658 176.870 -0.060 0.000 1.094 32 L CA 0.932 55.682 54.840 -0.150 0.000 0.763 32 L CB -0.447 41.608 42.059 -0.008 0.000 0.908 32 L HN 0.226 nan 8.230 nan 0.000 0.437 33 Q N 0.346 120.158 119.800 0.021 0.000 2.046 33 Q HA -0.227 4.112 4.340 -0.000 0.000 0.200 33 Q C 2.063 178.055 176.000 -0.015 0.000 0.975 33 Q CA 1.813 57.652 55.803 0.060 0.000 0.836 33 Q CB -0.448 28.363 28.738 0.123 0.000 0.896 33 Q HN 0.426 nan 8.270 nan 0.000 0.428 34 F N -0.415 119.414 119.950 -0.202 0.000 2.102 34 F HA -0.195 4.332 4.527 -0.000 0.000 0.298 34 F C 1.775 177.334 175.800 -0.402 0.000 1.105 34 F CA 1.429 59.232 58.000 -0.328 0.000 1.239 34 F CB -0.041 38.520 39.000 -0.730 0.000 0.991 34 F HN 0.107 nan 8.300 nan 0.000 0.474 35 M N -0.931 118.310 119.600 -0.598 0.000 2.123 35 M HA -0.153 4.327 4.480 -0.000 0.000 0.263 35 M C 1.119 176.913 176.300 -0.844 0.000 1.069 35 M CA 1.785 56.524 55.300 -0.935 0.000 1.133 35 M CB -1.130 30.621 32.600 -1.415 0.000 1.356 35 M HN 0.258 nan 8.290 nan 0.000 0.415 36 Y N -0.980 119.218 120.300 -0.170 0.000 2.626 36 Y HA 0.226 4.776 4.550 -0.000 0.000 0.248 36 Y C -0.085 175.767 175.900 -0.079 0.000 1.147 36 Y CA -1.308 56.726 58.100 -0.110 0.000 1.219 36 Y CB -0.062 38.356 38.460 -0.069 0.000 1.279 36 Y HN 0.218 nan 8.280 nan 0.000 0.541 37 D N 1.277 121.684 120.400 0.011 0.000 2.945 37 D HA -0.192 4.448 4.640 -0.000 0.000 0.225 37 D C -0.431 175.914 176.300 0.074 0.000 1.158 37 D CA 1.311 55.325 54.000 0.024 0.000 0.805 37 D CB -1.100 39.703 40.800 0.006 0.000 1.098 37 D HN 0.684 nan 8.370 nan 0.000 0.426 38 E N -0.364 119.903 120.200 0.112 0.000 2.263 38 E HA 0.727 5.077 4.350 -0.000 0.000 0.264 38 E C -0.430 176.283 176.600 0.188 0.000 0.923 38 E CA -1.118 55.358 56.400 0.127 0.000 0.802 38 E CB 2.234 31.994 29.700 0.099 0.000 1.228 38 E HN 0.059 nan 8.360 nan 0.000 0.417 39 F N 1.084 121.045 119.950 0.017 0.000 2.604 39 F HA 0.430 4.957 4.527 -0.000 0.000 0.316 39 F C -1.871 173.935 175.800 0.011 0.000 1.136 39 F CA -0.707 57.299 58.000 0.011 0.000 0.989 39 F CB 1.644 40.647 39.000 0.005 0.000 1.258 39 F HN 0.443 nan 8.300 nan 0.000 0.451 40 V N 2.601 122.003 119.914 -0.854 0.000 2.769 40 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 40 V C 0.315 175.889 176.094 -0.866 0.000 1.061 40 V CA -0.651 61.294 62.300 -0.590 0.000 0.931 40 V CB 1.740 33.394 31.823 -0.281 0.000 1.010 40 V HN 0.836 nan 8.190 nan 0.000 0.433 41 E N 1.753 121.726 120.200 -0.379 0.000 2.216 41 E HA -0.054 4.296 4.350 -0.000 0.000 0.192 41 E C 0.670 177.205 176.600 -0.109 0.000 0.988 41 E CA 0.815 57.108 56.400 -0.179 0.000 0.834 41 E CB -0.064 29.654 29.700 0.030 0.000 0.772 41 E HN 0.971 nan 8.360 nan 0.000 0.479 42 D N 0.056 120.398 120.400 -0.096 0.000 2.390 42 D HA -0.130 4.510 4.640 -0.000 0.000 0.249 42 D C -0.280 176.036 176.300 0.026 0.000 1.144 42 D CA -0.370 53.625 54.000 -0.008 0.000 0.880 42 D CB 0.421 41.222 40.800 0.000 0.000 1.182 42 D HN -0.013 nan 8.370 nan 0.000 0.451 43 Y N 1.012 121.292 120.300 -0.034 0.000 2.425 43 Y HA 0.218 4.768 4.550 -0.000 0.000 0.331 43 Y C -0.098 175.797 175.900 -0.008 0.000 1.157 43 Y CA -0.284 57.807 58.100 -0.015 0.000 1.372 43 Y CB 0.954 39.420 38.460 0.010 0.000 1.253 43 Y HN 0.452 nan 8.280 nan 0.000 0.536 44 E N 7.350 127.754 120.200 0.340 0.000 2.731 44 E HA 0.394 4.744 4.350 -0.000 0.000 0.248 44 E C -2.876 173.884 176.600 0.268 0.000 1.084 44 E CA -2.389 54.159 56.400 0.246 0.000 0.776 44 E CB 0.402 30.154 29.700 0.087 0.000 1.404 44 E HN 0.344 nan 8.360 nan 0.000 0.395 45 P HA -0.022 nan 4.420 nan 0.000 0.257 45 P C -0.722 176.685 177.300 0.178 0.000 1.162 45 P CA 0.472 63.771 63.100 0.332 0.000 0.762 45 P CB 0.599 32.428 31.700 0.214 0.000 0.753 46 T N 2.817 117.460 114.554 0.148 0.000 2.909 46 T HA 0.197 4.547 4.350 -0.000 0.000 0.286 46 T C 0.963 175.722 174.700 0.097 0.000 1.002 46 T CA -0.534 61.627 62.100 0.101 0.000 1.074 46 T CB 2.200 71.114 68.868 0.075 0.000 0.984 46 T HN 0.359 nan 8.240 nan 0.000 0.495 47 K N 0.985 121.434 120.400 0.082 0.000 2.253 47 K HA 0.603 4.923 4.320 -0.000 0.000 0.225 47 K C -0.094 176.543 176.600 0.062 0.000 1.037 47 K CA 0.080 56.423 56.287 0.094 0.000 0.928 47 K CB 0.408 32.963 32.500 0.092 0.000 1.057 47 K HN 0.664 nan 8.250 nan 0.000 0.462 48 A N 1.874 124.715 122.820 0.035 0.000 2.500 48 A HA 0.372 4.692 4.320 -0.000 0.000 0.288 48 A C -2.104 175.463 177.584 -0.029 0.000 1.045 48 A CA -0.884 51.132 52.037 -0.035 0.000 0.830 48 A CB 1.007 20.017 19.000 0.017 0.000 1.337 48 A HN 0.354 nan 8.150 nan 0.000 0.400 49 D N 1.247 121.617 120.400 -0.049 0.000 2.646 49 D HA 0.556 5.196 4.640 -0.000 0.000 0.245 49 D C -0.705 175.478 176.300 -0.195 0.000 1.099 49 D CA -0.112 53.803 54.000 -0.142 0.000 0.849 49 D CB 2.228 42.947 40.800 -0.135 0.000 1.448 49 D HN 0.401 nan 8.370 nan 0.000 0.489 50 S N 1.726 117.235 115.700 -0.318 0.000 2.454 50 S HA 0.601 5.071 4.470 -0.000 0.000 0.306 50 S C -1.451 172.919 174.600 -0.383 0.000 1.100 50 S CA -0.514 57.559 58.200 -0.211 0.000 1.087 50 S CB 0.327 63.465 63.200 -0.104 0.000 1.019 50 S HN 0.285 nan 8.310 nan 0.000 0.480 51 Y N 2.275 122.571 120.300 -0.006 0.000 2.485 51 Y HA 0.662 5.212 4.550 -0.000 0.000 0.345 51 Y C 0.375 176.260 175.900 -0.026 0.000 0.998 51 Y CA -0.961 57.133 58.100 -0.010 0.000 1.059 51 Y CB 1.832 40.265 38.460 -0.045 0.000 1.234 51 Y HN 0.656 nan 8.280 nan 0.000 0.461 52 R N 2.320 122.897 120.500 0.127 0.000 2.621 52 R HA 0.590 4.930 4.340 -0.000 0.000 0.284 52 R C -1.804 174.516 176.300 0.034 0.000 0.998 52 R CA -0.915 55.219 56.100 0.057 0.000 0.895 52 R CB 1.838 32.155 30.300 0.027 0.000 1.195 52 R HN 0.800 nan 8.270 nan 0.000 0.450 53 K N 2.720 123.123 120.400 0.006 0.000 2.523 53 K HA 0.260 4.580 4.320 -0.000 0.000 0.257 53 K C -1.609 174.978 176.600 -0.021 0.000 0.932 53 K CA -0.792 55.479 56.287 -0.026 0.000 0.812 53 K CB 1.977 34.421 32.500 -0.094 0.000 1.326 53 K HN 0.449 nan 8.250 nan 0.000 0.433 54 K N 3.236 123.623 120.400 -0.023 0.000 2.234 54 K HA 0.352 4.672 4.320 -0.000 0.000 0.282 54 K C -0.634 175.964 176.600 -0.005 0.000 1.039 54 K CA -0.569 55.710 56.287 -0.012 0.000 0.928 54 K CB 0.927 33.423 32.500 -0.007 0.000 1.039 54 K HN 0.447 nan 8.250 nan 0.000 0.470 55 V N 0.250 120.175 119.914 0.018 0.000 3.181 55 V HA 0.556 4.676 4.120 -0.000 0.000 0.308 55 V C -0.979 175.175 176.094 0.099 0.000 1.214 55 V CA -1.090 61.253 62.300 0.072 0.000 1.053 55 V CB 1.895 33.770 31.823 0.086 0.000 1.069 55 V HN 0.368 nan 8.190 nan 0.000 0.441 56 V N 2.748 122.765 119.914 0.171 0.000 2.347 56 V HA 0.516 4.636 4.120 -0.000 0.000 0.280 56 V C -0.433 175.816 176.094 0.258 0.000 1.021 56 V CA -0.234 62.159 62.300 0.155 0.000 0.847 56 V CB 1.069 32.959 31.823 0.113 0.000 0.990 56 V HN 0.794 nan 8.190 nan 0.000 0.444 57 L N 5.217 126.560 121.223 0.200 0.000 2.294 57 L HA 0.602 4.942 4.340 -0.000 0.000 0.283 57 L C 0.065 177.033 176.870 0.164 0.000 1.015 57 L CA 0.206 55.189 54.840 0.239 0.000 0.831 57 L CB 0.617 42.777 42.059 0.168 0.000 1.217 57 L HN 0.705 nan 8.230 nan 0.000 0.420 58 D N 4.888 125.382 120.400 0.156 0.000 2.740 58 D HA -0.206 4.434 4.640 -0.000 0.000 0.231 58 D C 1.170 177.515 176.300 0.074 0.000 1.194 58 D CA 1.442 55.501 54.000 0.097 0.000 0.673 58 D CB -0.988 39.864 40.800 0.087 0.000 0.995 58 D HN 1.176 nan 8.370 nan 0.000 0.411 59 G N -0.770 108.072 108.800 0.071 0.000 2.225 59 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.254 59 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.254 59 G C 0.039 174.970 174.900 0.052 0.000 0.988 59 G CA 0.394 45.526 45.100 0.052 0.000 0.625 59 G HN 0.431 nan 8.290 nan 0.000 0.527 60 E N 1.106 121.345 120.200 0.065 0.000 2.179 60 E HA 0.407 4.757 4.350 -0.000 0.000 0.275 60 E C -0.211 176.423 176.600 0.055 0.000 0.945 60 E CA -0.524 55.908 56.400 0.054 0.000 0.792 60 E CB 1.283 31.016 29.700 0.056 0.000 1.125 60 E HN 0.550 nan 8.360 nan 0.000 0.397 61 E N 1.699 121.920 120.200 0.035 0.000 2.180 61 E HA 0.222 4.572 4.350 -0.000 0.000 0.283 61 E C 0.044 176.649 176.600 0.009 0.000 1.061 61 E CA -0.271 56.145 56.400 0.027 0.000 0.861 61 E CB 0.927 30.636 29.700 0.016 0.000 1.056 61 E HN 0.290 nan 8.360 nan 0.000 0.407 62 V N 0.296 120.214 119.914 0.007 0.000 3.156 62 V HA 0.505 4.625 4.120 -0.000 0.000 0.311 62 V C -0.783 175.285 176.094 -0.044 0.000 1.208 62 V CA -1.052 61.225 62.300 -0.039 0.000 1.063 62 V CB 2.086 33.883 31.823 -0.043 0.000 1.098 62 V HN 0.528 nan 8.190 nan 0.000 0.452 63 Q N 0.752 120.500 119.800 -0.087 0.000 2.365 63 Q HA 0.655 4.995 4.340 -0.000 0.000 0.269 63 Q C -1.287 174.676 176.000 -0.061 0.000 1.061 63 Q CA -0.585 55.182 55.803 -0.059 0.000 0.816 63 Q CB 3.007 31.712 28.738 -0.055 0.000 1.325 63 Q HN 0.846 nan 8.270 nan 0.000 0.446 64 I N 1.498 122.056 120.570 -0.020 0.000 2.441 64 I HA 0.359 4.529 4.170 -0.000 0.000 0.295 64 I C -1.270 174.850 176.117 0.004 0.000 0.994 64 I CA -0.409 60.890 61.300 -0.001 0.000 1.144 64 I CB 1.256 39.252 38.000 -0.007 0.000 1.314 64 I HN 0.603 nan 8.210 nan 0.000 0.445 65 D N 8.352 128.754 120.400 0.003 0.000 2.375 65 D HA 0.435 5.075 4.640 -0.000 0.000 0.247 65 D C -1.166 175.143 176.300 0.016 0.000 1.061 65 D CA -0.342 53.666 54.000 0.013 0.000 0.834 65 D CB 1.812 42.611 40.800 -0.001 0.000 1.247 65 D HN 0.429 nan 8.370 nan 0.000 0.489 66 I N 3.818 124.423 120.570 0.060 0.000 2.418 66 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 66 I C -0.629 175.554 176.117 0.110 0.000 1.008 66 I CA -1.013 60.330 61.300 0.071 0.000 1.104 66 I CB 2.141 40.188 38.000 0.077 0.000 1.264 66 I HN 0.221 nan 8.210 nan 0.000 0.438 67 L N 6.531 127.774 121.223 0.033 0.000 2.265 67 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 67 L C -0.806 176.065 176.870 0.002 0.000 1.033 67 L CA 0.150 54.996 54.840 0.010 0.000 0.814 67 L CB 1.070 43.110 42.059 -0.031 0.000 1.203 67 L HN 0.463 nan 8.230 nan 0.000 0.423 68 D N 3.057 123.484 120.400 0.046 0.000 2.381 68 D HA 0.597 5.237 4.640 -0.000 0.000 0.235 68 D C -0.631 175.643 176.300 -0.043 0.000 1.068 68 D CA -0.023 54.003 54.000 0.042 0.000 0.832 68 D CB 1.264 42.174 40.800 0.183 0.000 1.101 68 D HN 0.696 nan 8.370 nan 0.000 0.515 69 T N 0.205 114.698 114.554 -0.102 0.000 2.887 69 T HA 0.796 5.146 4.350 -0.000 0.000 0.292 69 T C 0.108 174.794 174.700 -0.023 0.000 1.087 69 T CA -0.921 61.087 62.100 -0.154 0.000 1.009 69 T CB 1.157 69.734 68.868 -0.485 0.000 1.203 69 T HN 0.401 nan 8.240 nan 0.000 0.518 70 A N 0.219 123.062 122.820 0.038 0.000 2.520 70 A HA 0.520 4.840 4.320 -0.000 0.000 0.235 70 A C 1.671 179.337 177.584 0.137 0.000 1.065 70 A CA 0.098 52.200 52.037 0.109 0.000 0.764 70 A CB -0.686 18.400 19.000 0.143 0.000 1.002 70 A HN 1.364 nan 8.150 nan 0.000 0.502 71 G N 0.471 109.366 108.800 0.159 0.000 2.509 71 G HA2 0.243 4.203 3.960 -0.000 0.000 0.218 71 G HA3 0.243 4.203 3.960 -0.000 0.000 0.218 71 G C 0.282 175.347 174.900 0.275 0.000 1.124 71 G CA 1.004 46.227 45.100 0.206 0.000 0.776 71 G HN 0.762 nan 8.290 nan 0.000 0.547 72 L N -0.357 120.997 121.223 0.219 0.000 2.376 72 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 72 L C -1.062 175.912 176.870 0.173 0.000 0.987 72 L CA -1.150 53.807 54.840 0.195 0.000 0.828 72 L CB 2.363 44.510 42.059 0.148 0.000 1.249 72 L HN -0.167 nan 8.230 nan 0.000 0.409 73 E N 1.393 121.692 120.200 0.165 0.000 2.199 73 E HA 0.294 4.644 4.350 -0.000 0.000 0.265 73 E C -0.079 176.563 176.600 0.070 0.000 0.882 73 E CA -0.400 56.091 56.400 0.152 0.000 0.759 73 E CB 1.410 31.230 29.700 0.200 0.000 1.148 73 E HN 0.584 nan 8.360 nan 0.000 0.412 74 D N 2.968 123.388 120.400 0.034 0.000 2.104 74 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 74 D C -0.031 176.099 176.300 -0.283 0.000 0.994 74 D CA 1.519 55.428 54.000 -0.151 0.000 0.830 74 D CB -0.092 40.557 40.800 -0.250 0.000 0.959 74 D HN 0.451 nan 8.370 nan 0.000 0.452 75 Y N -0.111 120.177 120.300 -0.020 0.000 2.326 75 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 75 Y C 1.185 177.041 175.900 -0.074 0.000 1.023 75 Y CA -0.717 57.355 58.100 -0.046 0.000 1.143 75 Y CB 1.623 40.048 38.460 -0.057 0.000 1.183 75 Y HN -0.164 nan 8.280 nan 0.000 0.485 76 A N 3.045 125.892 122.820 0.044 0.000 1.933 76 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 76 A C 2.268 179.826 177.584 -0.044 0.000 1.175 76 A CA 1.859 53.884 52.037 -0.020 0.000 0.628 76 A CB -0.913 18.073 19.000 -0.022 0.000 0.814 76 A HN 0.901 nan 8.150 nan 0.000 0.444 77 A N -0.090 122.730 122.820 -0.001 0.000 1.933 77 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 77 A C 2.108 179.622 177.584 -0.116 0.000 1.175 77 A CA 1.503 53.513 52.037 -0.045 0.000 0.628 77 A CB -0.540 18.444 19.000 -0.026 0.000 0.814 77 A HN 0.516 nan 8.150 nan 0.000 0.444 78 I N -1.229 119.262 120.570 -0.131 0.000 2.202 78 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 78 I C 2.723 178.543 176.117 -0.496 0.000 1.091 78 I CA 1.452 62.568 61.300 -0.306 0.000 1.368 78 I CB -0.404 37.449 38.000 -0.245 0.000 1.058 78 I HN 0.386 nan 8.210 nan 0.000 0.410 79 R N 1.212 121.520 120.500 -0.320 0.000 2.083 79 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 79 R C 1.771 177.803 176.300 -0.446 0.000 1.137 79 R CA 2.323 58.224 56.100 -0.331 0.000 0.951 79 R CB -0.283 29.841 30.300 -0.294 0.000 0.851 79 R HN 0.290 nan 8.270 nan 0.000 0.434 80 D N 0.288 120.504 120.400 -0.306 0.000 2.149 80 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 80 D C 1.567 177.856 176.300 -0.019 0.000 0.990 80 D CA 0.962 54.870 54.000 -0.153 0.000 0.839 80 D CB -0.399 40.357 40.800 -0.073 0.000 0.948 80 D HN 0.265 nan 8.370 nan 0.000 0.460 81 N N -0.286 118.359 118.700 -0.091 0.000 2.188 81 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 81 N C 1.662 177.242 175.510 0.116 0.000 1.018 81 N CA 0.629 53.662 53.050 -0.027 0.000 0.858 81 N CB -0.257 38.159 38.487 -0.119 0.000 0.989 81 N HN 0.275 nan 8.380 nan 0.000 0.426 82 Y N 0.661 121.022 120.300 0.101 0.000 2.089 82 Y HA -0.105 4.445 4.550 0.000 0.000 0.282 82 Y C 2.233 178.361 175.900 0.381 0.000 1.139 82 Y CA 0.607 58.828 58.100 0.201 0.000 1.123 82 Y CB -1.036 37.562 38.460 0.230 0.000 0.980 82 Y HN -0.051 nan 8.280 nan 0.000 0.493 83 F N 0.046 120.216 119.950 0.367 0.000 2.126 83 F HA -0.206 4.321 4.527 0.000 0.000 0.299 83 F C 2.576 178.591 175.800 0.358 0.000 1.096 83 F CA 1.469 59.721 58.000 0.420 0.000 1.255 83 F CB -1.255 37.937 39.000 0.320 0.000 0.997 83 F HN 0.013 nan 8.300 nan 0.000 0.479 84 R N 0.550 121.307 120.500 0.429 0.000 2.152 84 R HA -0.140 4.199 4.340 -0.000 0.000 0.232 84 R C 2.219 178.644 176.300 0.207 0.000 1.117 84 R CA 1.442 57.706 56.100 0.272 0.000 0.981 84 R CB -0.240 30.163 30.300 0.171 0.000 0.870 84 R HN 0.353 nan 8.270 nan 0.000 0.451 85 S N -1.177 114.643 115.700 0.198 0.000 2.561 85 S HA 0.078 4.548 4.470 -0.000 0.000 0.225 85 S C 0.802 175.443 174.600 0.067 0.000 0.977 85 S CA 0.133 58.407 58.200 0.123 0.000 0.926 85 S CB 0.325 63.601 63.200 0.127 0.000 0.769 85 S HN 0.352 nan 8.310 nan 0.000 0.533 86 G N -0.006 108.825 108.800 0.052 0.000 2.462 86 G HA2 0.560 4.520 3.960 -0.000 0.000 0.319 86 G HA3 0.560 4.520 3.960 -0.000 0.000 0.319 86 G C -0.049 174.778 174.900 -0.122 0.000 1.171 86 G CA -0.644 44.359 45.100 -0.162 0.000 0.920 86 G HN 0.336 nan 8.290 nan 0.000 0.499 87 E N -0.637 119.444 120.200 -0.199 0.000 2.399 87 E HA 0.238 4.588 4.350 -0.000 0.000 0.205 87 E C 1.000 177.555 176.600 -0.075 0.000 0.906 87 E CA 0.224 56.591 56.400 -0.056 0.000 0.998 87 E CB 1.091 30.786 29.700 -0.007 0.000 1.002 87 E HN 0.554 nan 8.360 nan 0.000 0.501 88 G N 0.241 108.838 108.800 -0.339 0.000 2.690 88 G HA2 0.564 4.524 3.960 -0.000 0.000 0.293 88 G HA3 0.564 4.524 3.960 -0.000 0.000 0.293 88 G C -1.568 172.962 174.900 -0.617 0.000 1.399 88 G CA -0.633 44.335 45.100 -0.220 0.000 0.890 88 G HN -0.054 nan 8.290 nan 0.000 0.485 89 F N -0.216 119.632 119.950 -0.169 0.000 2.556 89 F HA 0.542 5.069 4.527 -0.000 0.000 0.314 89 F C -0.033 175.477 175.800 -0.483 0.000 1.106 89 F CA -0.894 56.915 58.000 -0.318 0.000 0.911 89 F CB 2.469 41.260 39.000 -0.347 0.000 1.190 89 F HN 0.121 nan 8.300 nan 0.000 0.448 90 L N 3.185 124.209 121.223 -0.332 0.000 2.277 90 L HA 0.339 4.679 4.340 -0.000 0.000 0.284 90 L C -0.644 175.985 176.870 -0.402 0.000 1.028 90 L CA -0.527 54.066 54.840 -0.411 0.000 0.835 90 L CB 1.198 42.988 42.059 -0.448 0.000 1.215 90 L HN 0.693 nan 8.230 nan 0.000 0.425 91 C N 5.641 124.625 119.300 -0.527 0.000 2.227 91 C HA 0.458 4.918 4.460 -0.000 0.000 0.333 91 C C 0.474 175.428 174.990 -0.059 0.000 1.145 91 C CA -0.452 58.361 59.018 -0.343 0.000 1.643 91 C CB -0.454 27.037 27.740 -0.415 0.000 2.185 91 C HN 0.523 nan 8.230 nan 0.000 0.497 92 V N 7.665 127.541 119.914 -0.062 0.000 2.481 92 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 92 V C -0.059 176.157 176.094 0.203 0.000 1.042 92 V CA -0.265 62.041 62.300 0.010 0.000 0.928 92 V CB 1.054 32.827 31.823 -0.084 0.000 0.986 92 V HN 0.776 nan 8.190 nan 0.000 0.462 93 F N 1.573 121.610 119.950 0.144 0.000 2.626 93 F HA 0.802 5.329 4.527 -0.000 0.000 0.311 93 F C -0.374 175.528 175.800 0.169 0.000 1.088 93 F CA -1.038 57.084 58.000 0.204 0.000 0.949 93 F CB 1.847 41.039 39.000 0.320 0.000 1.322 93 F HN 0.363 nan 8.300 nan 0.000 0.461 94 S N 2.367 118.240 115.700 0.288 0.000 2.480 94 S HA 0.400 4.870 4.470 -0.000 0.000 0.286 94 S C 1.127 175.884 174.600 0.261 0.000 1.180 94 S CA -0.636 57.636 58.200 0.121 0.000 1.075 94 S CB 0.493 63.780 63.200 0.145 0.000 0.996 94 S HN 0.858 nan 8.310 nan 0.000 0.487 95 I N 3.045 123.670 120.570 0.091 0.000 2.756 95 I HA 0.006 4.176 4.170 -0.000 0.000 0.262 95 I C 1.814 178.025 176.117 0.156 0.000 1.225 95 I CA 1.510 62.927 61.300 0.196 0.000 1.472 95 I CB -0.889 37.163 38.000 0.086 0.000 1.094 95 I HN 0.706 nan 8.210 nan 0.000 0.454 96 T N -2.463 112.167 114.554 0.127 0.000 3.129 96 T HA 0.116 4.466 4.350 -0.000 0.000 0.251 96 T C 0.699 175.472 174.700 0.122 0.000 1.117 96 T CA 0.028 62.189 62.100 0.102 0.000 1.034 96 T CB -0.075 68.843 68.868 0.082 0.000 0.968 96 T HN 0.346 nan 8.240 nan 0.000 0.526 97 E N 0.762 121.066 120.200 0.173 0.000 2.279 97 E HA 0.348 4.698 4.350 -0.000 0.000 0.252 97 E C 0.284 177.007 176.600 0.205 0.000 0.894 97 E CA -0.452 56.051 56.400 0.172 0.000 0.785 97 E CB 1.627 31.434 29.700 0.178 0.000 1.237 97 E HN 0.155 nan 8.360 nan 0.000 0.418 98 M N 3.784 123.473 119.600 0.148 0.000 2.202 98 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 98 M C 1.031 177.435 176.300 0.174 0.000 1.063 98 M CA 1.892 57.282 55.300 0.150 0.000 1.097 98 M CB 0.029 32.683 32.600 0.091 0.000 1.382 98 M HN 0.434 nan 8.290 nan 0.000 0.413 99 E N -0.766 119.519 120.200 0.142 0.000 2.150 99 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 99 E C 1.954 178.641 176.600 0.146 0.000 0.985 99 E CA 1.385 57.855 56.400 0.116 0.000 0.814 99 E CB -0.256 29.500 29.700 0.094 0.000 0.752 99 E HN 0.754 nan 8.360 nan 0.000 0.466 100 S N 0.696 116.528 115.700 0.219 0.000 2.402 100 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 100 S C 1.887 176.664 174.600 0.295 0.000 1.021 100 S CA 0.520 58.898 58.200 0.296 0.000 0.974 100 S CB -0.410 63.008 63.200 0.364 0.000 0.800 100 S HN 0.301 nan 8.310 nan 0.000 0.484 101 F N 3.046 123.014 119.950 0.030 0.000 2.186 101 F HA 0.225 4.752 4.527 -0.000 0.000 0.299 101 F C 2.469 178.172 175.800 -0.161 0.000 1.090 101 F CA 0.561 58.361 58.000 -0.333 0.000 1.307 101 F CB -0.908 37.758 39.000 -0.557 0.000 1.019 101 F HN 0.287 nan 8.300 nan 0.000 0.489 102 A N 0.366 123.104 122.820 -0.136 0.000 1.930 102 A HA 0.021 4.341 4.320 -0.000 0.000 0.217 102 A C 2.368 179.864 177.584 -0.147 0.000 1.175 102 A CA 1.413 53.337 52.037 -0.189 0.000 0.627 102 A CB -1.488 17.484 19.000 -0.047 0.000 0.815 102 A HN 0.451 nan 8.150 nan 0.000 0.443 103 A N -0.011 122.776 122.820 -0.055 0.000 2.070 103 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 103 A C 2.309 179.860 177.584 -0.054 0.000 1.159 103 A CA 2.196 54.173 52.037 -0.101 0.000 0.656 103 A CB -1.308 17.684 19.000 -0.013 0.000 0.800 103 A HN 0.758 nan 8.150 nan 0.000 0.453 104 T N -2.000 112.639 114.554 0.142 0.000 2.833 104 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 104 T C 1.915 176.799 174.700 0.307 0.000 1.054 104 T CA 1.545 63.880 62.100 0.391 0.000 1.135 104 T CB -0.617 68.483 68.868 0.387 0.000 0.869 104 T HN 0.576 nan 8.240 nan 0.000 0.466 105 A N 2.219 125.151 122.820 0.186 0.000 1.873 105 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 105 A C 2.190 179.754 177.584 -0.034 0.000 1.193 105 A CA 2.204 54.332 52.037 0.152 0.000 0.629 105 A CB -1.273 17.790 19.000 0.105 0.000 0.826 105 A HN 0.578 nan 8.150 nan 0.000 0.447 106 D N -1.553 118.794 120.400 -0.089 0.000 2.117 106 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 106 D C 1.612 177.889 176.300 -0.038 0.000 0.987 106 D CA 1.167 55.092 54.000 -0.124 0.000 0.829 106 D CB -0.276 40.393 40.800 -0.218 0.000 0.961 106 D HN 0.325 nan 8.370 nan 0.000 0.460 107 F N 0.892 120.879 119.950 0.061 0.000 2.091 107 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 107 F C 2.630 178.432 175.800 0.003 0.000 1.103 107 F CA 1.181 59.249 58.000 0.114 0.000 1.228 107 F CB -0.781 38.299 39.000 0.134 0.000 0.984 107 F HN -0.038 nan 8.300 nan 0.000 0.477 108 R N 0.463 121.004 120.500 0.069 0.000 2.081 108 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 108 R C 2.294 178.429 176.300 -0.275 0.000 1.131 108 R CA 1.760 57.700 56.100 -0.267 0.000 0.960 108 R CB -0.411 29.357 30.300 -0.887 0.000 0.856 108 R HN 0.426 nan 8.270 nan 0.000 0.436 109 E N -0.062 120.020 120.200 -0.197 0.000 2.038 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 109 E C 1.866 178.430 176.600 -0.060 0.000 1.000 109 E CA 1.406 57.719 56.400 -0.144 0.000 0.803 109 E CB 0.064 29.706 29.700 -0.098 0.000 0.750 109 E HN 0.360 nan 8.360 nan 0.000 0.448 110 Q N 0.277 120.100 119.800 0.039 0.000 2.135 110 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 110 Q C 2.399 178.504 176.000 0.174 0.000 0.981 110 Q CA 1.282 57.170 55.803 0.142 0.000 0.856 110 Q CB -0.301 28.610 28.738 0.288 0.000 0.902 110 Q HN 0.511 nan 8.270 nan 0.000 0.425 111 I N 0.341 120.942 120.570 0.052 0.000 2.202 111 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 111 I C 2.318 178.316 176.117 -0.198 0.000 1.091 111 I CA 0.805 61.977 61.300 -0.213 0.000 1.368 111 I CB -0.318 37.281 38.000 -0.669 0.000 1.058 111 I HN 0.118 nan 8.210 nan 0.000 0.410 112 L N 0.356 121.458 121.223 -0.201 0.000 2.083 112 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 112 L C 2.788 179.609 176.870 -0.081 0.000 1.083 112 L CA 1.343 56.083 54.840 -0.166 0.000 0.752 112 L CB -0.613 41.322 42.059 -0.206 0.000 0.899 112 L HN 0.262 nan 8.230 nan 0.000 0.433 113 R N 0.198 120.668 120.500 -0.050 0.000 2.070 113 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 113 R C 2.253 178.562 176.300 0.016 0.000 1.138 113 R CA 1.838 57.929 56.100 -0.015 0.000 0.936 113 R CB -0.339 29.958 30.300 -0.004 0.000 0.839 113 R HN 0.101 nan 8.270 nan 0.000 0.429 114 V N 1.925 121.871 119.914 0.053 0.000 2.332 114 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 114 V C 2.220 178.366 176.094 0.086 0.000 1.055 114 V CA 1.933 64.288 62.300 0.091 0.000 1.038 114 V CB -0.401 31.532 31.823 0.184 0.000 0.651 114 V HN 0.362 nan 8.190 nan 0.000 0.450 115 K N -0.557 119.882 120.400 0.064 0.000 2.305 115 K HA 0.028 4.348 4.320 -0.000 0.000 0.199 115 K C 0.596 177.218 176.600 0.036 0.000 1.047 115 K CA 0.202 56.531 56.287 0.070 0.000 0.976 115 K CB -0.076 32.462 32.500 0.064 0.000 0.765 115 K HN 0.591 nan 8.250 nan 0.000 0.474 116 E N 1.604 121.809 120.200 0.009 0.000 2.297 116 E HA -0.211 4.139 4.350 -0.000 0.000 0.228 116 E C -0.729 175.868 176.600 -0.004 0.000 1.213 116 E CA 0.621 57.020 56.400 -0.001 0.000 0.712 116 E CB -1.240 28.467 29.700 0.011 0.000 1.202 116 E HN 0.287 nan 8.360 nan 0.000 0.376 117 D N -0.574 119.814 120.400 -0.019 0.000 2.738 117 D HA 0.115 4.755 4.640 -0.000 0.000 0.218 117 D C 0.696 176.967 176.300 -0.048 0.000 1.345 117 D CA -0.518 53.472 54.000 -0.017 0.000 0.943 117 D CB 1.105 41.913 40.800 0.013 0.000 1.514 117 D HN -0.103 nan 8.370 nan 0.000 0.585 118 E N 2.328 122.495 120.200 -0.054 0.000 2.150 118 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 118 E C 0.372 176.926 176.600 -0.075 0.000 0.985 118 E CA 0.793 57.143 56.400 -0.083 0.000 0.814 118 E CB -0.051 29.611 29.700 -0.064 0.000 0.752 118 E HN 0.437 nan 8.360 nan 0.000 0.466 119 N N 0.461 119.142 118.700 -0.033 0.000 2.295 119 N HA 0.022 4.762 4.740 -0.000 0.000 0.221 119 N C -0.206 175.317 175.510 0.020 0.000 1.129 119 N CA -0.051 52.995 53.050 -0.008 0.000 0.836 119 N CB 0.689 39.180 38.487 0.007 0.000 1.040 119 N HN -0.086 nan 8.380 nan 0.000 0.494 120 V N 1.773 121.696 119.914 0.015 0.000 2.617 120 V HA 0.084 4.204 4.120 -0.000 0.000 0.304 120 V C -2.065 174.122 176.094 0.155 0.000 1.040 120 V CA -1.410 60.942 62.300 0.087 0.000 1.149 120 V CB 0.542 32.407 31.823 0.069 0.000 0.914 120 V HN 0.166 nan 8.190 nan 0.000 0.487 121 P HA 0.163 nan 4.420 nan 0.000 0.260 121 P C -1.178 176.304 177.300 0.303 0.000 1.185 121 P CA 0.639 63.840 63.100 0.169 0.000 0.763 121 P CB -0.021 31.730 31.700 0.085 0.000 0.776 122 F N 4.909 124.898 119.950 0.065 0.000 2.635 122 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 122 F C -2.153 173.687 175.800 0.067 0.000 1.119 122 F CA -0.990 57.055 58.000 0.074 0.000 1.000 122 F CB 1.281 40.296 39.000 0.025 0.000 1.278 122 F HN 0.036 nan 8.300 nan 0.000 0.446 123 L N 5.914 127.097 121.223 -0.066 0.000 2.408 123 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 123 L C -1.762 175.089 176.870 -0.030 0.000 0.986 123 L CA -0.798 54.070 54.840 0.047 0.000 0.820 123 L CB 1.804 43.819 42.059 -0.074 0.000 1.303 123 L HN 0.667 nan 8.230 nan 0.000 0.411 124 L N 5.579 126.989 121.223 0.310 0.000 2.276 124 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 124 L C -1.053 176.035 176.870 0.363 0.000 1.061 124 L CA 0.040 55.149 54.840 0.448 0.000 0.807 124 L CB 1.308 43.788 42.059 0.702 0.000 1.177 124 L HN 0.373 nan 8.230 nan 0.000 0.429 125 V N 4.773 124.812 119.914 0.209 0.000 2.409 125 V HA 0.607 4.727 4.120 -0.000 0.000 0.291 125 V C 0.557 176.493 176.094 -0.264 0.000 1.020 125 V CA -0.440 61.835 62.300 -0.040 0.000 0.848 125 V CB 1.387 33.102 31.823 -0.180 0.000 0.990 125 V HN 0.906 nan 8.190 nan 0.000 0.430 126 G N 3.716 112.283 108.800 -0.388 0.000 2.504 126 G HA2 0.294 4.254 3.960 -0.000 0.000 0.326 126 G HA3 0.294 4.254 3.960 -0.000 0.000 0.326 126 G C -0.298 174.320 174.900 -0.470 0.000 1.073 126 G CA -0.360 44.234 45.100 -0.843 0.000 1.030 126 G HN 0.662 nan 8.290 nan 0.000 0.448 127 N N 1.635 120.087 118.700 -0.412 0.000 2.458 127 N HA 0.239 4.979 4.740 -0.000 0.000 0.271 127 N C 0.053 175.480 175.510 -0.138 0.000 1.210 127 N CA -0.583 52.339 53.050 -0.214 0.000 0.978 127 N CB 0.496 38.896 38.487 -0.146 0.000 1.206 127 N HN 0.427 nan 8.380 nan 0.000 0.536 128 K N -0.407 119.940 120.400 -0.089 0.000 3.218 128 K HA -0.135 4.185 4.320 -0.000 0.000 0.276 128 K C 0.864 177.429 176.600 -0.058 0.000 1.173 128 K CA 0.612 56.867 56.287 -0.053 0.000 0.812 128 K CB -2.046 30.449 32.500 -0.008 0.000 1.275 128 K HN 0.692 nan 8.250 nan 0.000 0.504 129 S N 0.237 115.887 115.700 -0.082 0.000 2.474 129 S HA -0.162 4.308 4.470 -0.000 0.000 0.235 129 S C 1.449 176.015 174.600 -0.057 0.000 0.997 129 S CA 1.265 59.424 58.200 -0.069 0.000 0.949 129 S CB -0.126 63.021 63.200 -0.088 0.000 0.766 129 S HN 0.506 nan 8.310 nan 0.000 0.517 130 D N 1.608 121.966 120.400 -0.070 0.000 2.312 130 D HA -0.071 4.568 4.640 -0.000 0.000 0.211 130 D C 1.164 177.441 176.300 -0.038 0.000 0.964 130 D CA 0.452 54.413 54.000 -0.065 0.000 0.877 130 D CB -0.299 40.443 40.800 -0.098 0.000 0.924 130 D HN 0.465 nan 8.370 nan 0.000 0.515 131 L N 1.059 122.267 121.223 -0.025 0.000 3.001 131 L HA 0.163 4.503 4.340 -0.000 0.000 0.234 131 L C 1.706 178.577 176.870 0.002 0.000 1.321 131 L CA -0.286 54.551 54.840 -0.003 0.000 1.138 131 L CB 0.145 42.212 42.059 0.013 0.000 1.503 131 L HN -0.152 nan 8.230 nan 0.000 0.487 132 E N 1.576 121.773 120.200 -0.006 0.000 2.147 132 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 132 E C 1.777 178.380 176.600 0.005 0.000 1.005 132 E CA 2.008 58.408 56.400 -0.001 0.000 0.810 132 E CB 0.103 29.799 29.700 -0.007 0.000 0.736 132 E HN 0.632 nan 8.360 nan 0.000 0.460 133 D N 0.072 120.475 120.400 0.006 0.000 2.263 133 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 133 D C 0.830 177.138 176.300 0.015 0.000 0.971 133 D CA 0.979 54.984 54.000 0.009 0.000 0.867 133 D CB -0.150 40.655 40.800 0.009 0.000 0.929 133 D HN 0.256 nan 8.370 nan 0.000 0.492 134 K N 0.180 120.591 120.400 0.020 0.000 2.399 134 K HA 0.122 4.442 4.320 -0.000 0.000 0.204 134 K C 0.656 177.275 176.600 0.033 0.000 1.023 134 K CA -0.563 55.741 56.287 0.028 0.000 1.127 134 K CB 0.789 33.311 32.500 0.036 0.000 0.856 134 K HN -0.012 nan 8.250 nan 0.000 0.514 135 R N 1.759 122.275 120.500 0.027 0.000 2.538 135 R HA -0.076 4.264 4.340 -0.000 0.000 0.282 135 R C 0.460 176.776 176.300 0.027 0.000 1.009 135 R CA 0.821 56.939 56.100 0.031 0.000 1.063 135 R CB 0.416 30.728 30.300 0.020 0.000 0.945 135 R HN 0.244 nan 8.270 nan 0.000 0.414 136 Q N 2.416 122.239 119.800 0.038 0.000 2.322 136 Q HA 0.153 4.493 4.340 -0.000 0.000 0.250 136 Q C -0.593 175.398 176.000 -0.016 0.000 0.853 136 Q CA 0.139 55.957 55.803 0.025 0.000 0.951 136 Q CB 1.289 30.059 28.738 0.053 0.000 1.114 136 Q HN 0.429 nan 8.270 nan 0.000 0.523 137 V N 2.069 121.969 119.914 -0.022 0.000 2.384 137 V HA 0.246 4.366 4.120 -0.000 0.000 0.287 137 V C 0.094 176.113 176.094 -0.125 0.000 1.020 137 V CA -0.711 61.493 62.300 -0.161 0.000 0.850 137 V CB 1.423 33.112 31.823 -0.223 0.000 0.987 137 V HN 0.207 nan 8.190 nan 0.000 0.436 138 S N 4.063 119.659 115.700 -0.174 0.000 2.603 138 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 138 S C 1.107 175.640 174.600 -0.112 0.000 1.317 138 S CA -0.437 57.699 58.200 -0.106 0.000 1.012 138 S CB 1.623 64.765 63.200 -0.096 0.000 0.926 138 S HN 0.362 nan 8.310 nan 0.000 0.539 139 V N 1.800 121.702 119.914 -0.020 0.000 2.343 139 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 139 V C 2.760 178.829 176.094 -0.041 0.000 1.051 139 V CA 2.334 64.664 62.300 0.051 0.000 1.036 139 V CB -1.287 30.595 31.823 0.098 0.000 0.654 139 V HN 1.061 nan 8.190 nan 0.000 0.451 140 E N 0.318 120.482 120.200 -0.060 0.000 2.051 140 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 140 E C 2.151 178.667 176.600 -0.141 0.000 0.991 140 E CA 1.709 58.063 56.400 -0.075 0.000 0.799 140 E CB -0.124 29.541 29.700 -0.057 0.000 0.748 140 E HN 0.725 nan 8.360 nan 0.000 0.449 141 E N 0.414 120.497 120.200 -0.196 0.000 2.048 141 E HA -0.276 4.074 4.350 -0.000 0.000 0.202 141 E C 2.155 178.572 176.600 -0.305 0.000 1.021 141 E CA 1.237 57.485 56.400 -0.254 0.000 0.825 141 E CB -0.305 29.155 29.700 -0.400 0.000 0.756 141 E HN 0.403 nan 8.360 nan 0.000 0.454 142 A N 1.612 124.126 122.820 -0.510 0.000 1.883 142 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 142 A C 2.027 179.299 177.584 -0.520 0.000 1.186 142 A CA 1.754 53.415 52.037 -0.626 0.000 0.624 142 A CB -0.400 17.928 19.000 -1.120 0.000 0.822 142 A HN 0.072 nan 8.150 nan 0.000 0.444 143 K N -0.305 119.878 120.400 -0.362 0.000 2.057 143 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 143 K C 1.915 178.453 176.600 -0.103 0.000 1.049 143 K CA 1.430 57.652 56.287 -0.109 0.000 0.931 143 K CB -0.284 32.224 32.500 0.013 0.000 0.714 143 K HN 0.530 nan 8.250 nan 0.000 0.440 144 N N 0.705 119.328 118.700 -0.128 0.000 2.120 144 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 144 N C 1.992 177.390 175.510 -0.187 0.000 1.024 144 N CA 0.967 53.945 53.050 -0.119 0.000 0.852 144 N CB -0.066 38.358 38.487 -0.104 0.000 1.003 144 N HN 0.205 nan 8.380 nan 0.000 0.424 145 R N 1.192 121.535 120.500 -0.261 0.000 2.081 145 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 145 R C 2.191 178.123 176.300 -0.613 0.000 1.131 145 R CA 1.422 57.207 56.100 -0.525 0.000 0.960 145 R CB -0.176 29.781 30.300 -0.571 0.000 0.856 145 R HN 0.115 nan 8.270 nan 0.000 0.436 146 A N 1.081 123.724 122.820 -0.296 0.000 1.902 146 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 146 A C 1.909 179.512 177.584 0.031 0.000 1.181 146 A CA 1.453 53.472 52.037 -0.030 0.000 0.623 146 A CB -0.377 18.706 19.000 0.138 0.000 0.818 146 A HN 0.375 nan 8.150 nan 0.000 0.443 147 E N 0.271 120.461 120.200 -0.016 0.000 2.110 147 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 147 E C 2.296 178.903 176.600 0.013 0.000 0.988 147 E CA 1.551 57.961 56.400 0.015 0.000 0.804 147 E CB -0.514 29.186 29.700 -0.001 0.000 0.745 147 E HN 0.985 nan 8.360 nan 0.000 0.458 148 Q N -0.697 119.071 119.800 -0.052 0.000 2.224 148 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 148 Q C 1.397 177.479 176.000 0.136 0.000 0.970 148 Q CA 0.906 56.702 55.803 -0.013 0.000 0.865 148 Q CB -0.319 28.363 28.738 -0.093 0.000 0.922 148 Q HN 0.225 nan 8.270 nan 0.000 0.445 149 W N 1.536 122.807 121.300 -0.048 0.000 3.256 149 W HA 0.185 4.845 4.660 -0.000 0.000 0.269 149 W C 0.258 176.730 176.519 -0.079 0.000 1.310 149 W CA -0.055 57.232 57.345 -0.097 0.000 1.673 149 W CB -0.676 28.697 29.460 -0.145 0.000 1.115 149 W HN 0.383 nan 8.180 nan 0.000 0.686 150 N N -0.049 118.756 118.700 0.175 0.000 2.758 150 N HA -0.189 4.551 4.740 -0.000 0.000 0.248 150 N C -0.879 174.708 175.510 0.128 0.000 1.076 150 N CA 1.137 54.253 53.050 0.111 0.000 0.696 150 N CB -1.215 37.313 38.487 0.067 0.000 0.979 150 N HN -0.029 nan 8.380 nan 0.000 0.550 151 V N -3.363 116.664 119.914 0.187 0.000 3.160 151 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 151 V C 0.143 176.375 176.094 0.228 0.000 1.181 151 V CA -1.281 61.157 62.300 0.230 0.000 1.047 151 V CB 2.066 34.110 31.823 0.368 0.000 1.068 151 V HN 0.144 nan 8.190 nan 0.000 0.441 152 N N 0.585 119.418 118.700 0.221 0.000 2.495 152 N HA 0.451 5.191 4.740 -0.000 0.000 0.280 152 N C -1.432 174.247 175.510 0.282 0.000 1.168 152 N CA -0.128 53.041 53.050 0.198 0.000 0.978 152 N CB 1.725 40.285 38.487 0.122 0.000 1.191 152 N HN 0.986 nan 8.380 nan 0.000 0.497 153 Y N 0.031 120.395 120.300 0.106 0.000 2.409 153 Y HA 0.545 5.095 4.550 -0.000 0.000 0.343 153 Y C -0.959 174.974 175.900 0.055 0.000 0.973 153 Y CA -0.827 57.340 58.100 0.112 0.000 1.064 153 Y CB 1.289 39.825 38.460 0.125 0.000 1.207 153 Y HN 0.220 nan 8.280 nan 0.000 0.452 154 V N 6.236 125.764 119.914 -0.643 0.000 2.808 154 V HA 0.432 4.552 4.120 -0.000 0.000 0.308 154 V C -1.436 174.195 176.094 -0.770 0.000 1.099 154 V CA -0.443 61.490 62.300 -0.611 0.000 0.920 154 V CB 2.081 33.737 31.823 -0.279 0.000 1.014 154 V HN 0.918 nan 8.190 nan 0.000 0.425 155 E N 3.757 123.584 120.200 -0.621 0.000 2.216 155 E HA 0.619 4.969 4.350 -0.000 0.000 0.279 155 E C -0.476 175.966 176.600 -0.262 0.000 0.997 155 E CA -0.347 55.800 56.400 -0.422 0.000 0.817 155 E CB 2.048 31.584 29.700 -0.274 0.000 1.096 155 E HN 0.922 nan 8.360 nan 0.000 0.393 156 T N -1.265 113.157 114.554 -0.220 0.000 2.887 156 T HA 0.528 4.878 4.350 -0.000 0.000 0.292 156 T C -0.470 174.152 174.700 -0.130 0.000 1.087 156 T CA -0.937 61.069 62.100 -0.156 0.000 1.009 156 T CB 1.826 70.606 68.868 -0.146 0.000 1.203 156 T HN 0.220 nan 8.240 nan 0.000 0.518 157 S N -0.451 115.184 115.700 -0.109 0.000 2.775 157 S HA 0.578 5.048 4.470 -0.000 0.000 0.277 157 S C 1.075 175.599 174.600 -0.127 0.000 1.156 157 S CA -0.158 57.967 58.200 -0.125 0.000 1.081 157 S CB 0.444 63.560 63.200 -0.140 0.000 1.054 157 S HN 1.138 nan 8.310 nan 0.000 0.482 158 A N 4.716 127.478 122.820 -0.097 0.000 2.070 158 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 158 A C 1.985 179.413 177.584 -0.260 0.000 1.159 158 A CA 1.609 53.626 52.037 -0.033 0.000 0.656 158 A CB -0.347 18.734 19.000 0.135 0.000 0.800 158 A HN 0.797 nan 8.150 nan 0.000 0.453 159 K N -0.402 119.614 120.400 -0.640 0.000 2.007 159 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 159 K C 1.876 178.172 176.600 -0.505 0.000 1.047 159 K CA 1.832 57.429 56.287 -1.150 0.000 0.937 159 K CB -0.198 31.668 32.500 -1.058 0.000 0.718 159 K HN 0.553 nan 8.250 nan 0.000 0.438 160 T N -2.460 111.916 114.554 -0.297 0.000 3.086 160 T HA 0.239 4.589 4.350 -0.000 0.000 0.250 160 T C 0.570 175.207 174.700 -0.105 0.000 1.074 160 T CA -0.206 61.794 62.100 -0.167 0.000 0.988 160 T CB 0.090 68.880 68.868 -0.130 0.000 0.988 160 T HN 0.339 nan 8.240 nan 0.000 0.530 161 R N -0.410 120.032 120.500 -0.096 0.000 3.840 161 R HA -0.126 4.214 4.340 -0.000 0.000 0.464 161 R C 0.480 176.763 176.300 -0.029 0.000 0.986 161 R CA 0.496 56.575 56.100 -0.035 0.000 1.305 161 R CB -2.372 27.918 30.300 -0.017 0.000 1.950 161 R HN 0.651 nan 8.270 nan 0.000 0.526 162 A N 2.014 124.800 122.820 -0.058 0.000 2.553 162 A HA 0.127 4.447 4.320 -0.000 0.000 0.258 162 A C 0.983 178.535 177.584 -0.052 0.000 1.069 162 A CA 0.904 52.906 52.037 -0.058 0.000 0.767 162 A CB -0.007 18.948 19.000 -0.075 0.000 0.997 162 A HN 0.484 nan 8.150 nan 0.000 0.512 163 N N 0.771 119.447 118.700 -0.039 0.000 2.778 163 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 163 N C 0.959 176.471 175.510 0.004 0.000 1.069 163 N CA 1.188 54.215 53.050 -0.037 0.000 0.831 163 N CB -1.668 36.766 38.487 -0.088 0.000 1.142 163 N HN 0.483 nan 8.380 nan 0.000 0.573 164 V N 0.624 120.572 119.914 0.057 0.000 2.261 164 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 164 V C 1.943 178.236 176.094 0.331 0.000 1.047 164 V CA 2.244 64.645 62.300 0.169 0.000 1.015 164 V CB -0.249 31.692 31.823 0.197 0.000 0.642 164 V HN 0.237 nan 8.190 nan 0.000 0.446 165 D N -0.276 120.322 120.400 0.330 0.000 2.144 165 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 165 D C 2.146 178.676 176.300 0.383 0.000 0.984 165 D CA 1.327 55.620 54.000 0.487 0.000 0.834 165 D CB -0.239 40.710 40.800 0.248 0.000 0.955 165 D HN 0.438 nan 8.370 nan 0.000 0.465 166 K N 0.931 121.427 120.400 0.160 0.000 2.032 166 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 166 K C 2.083 178.718 176.600 0.059 0.000 1.048 166 K CA 1.715 58.054 56.287 0.087 0.000 0.927 166 K CB 0.014 32.516 32.500 0.004 0.000 0.712 166 K HN 0.141 nan 8.250 nan 0.000 0.441 167 V N -1.473 118.418 119.914 -0.039 0.000 2.358 167 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 167 V C 2.028 177.942 176.094 -0.299 0.000 1.047 167 V CA 1.380 63.551 62.300 -0.215 0.000 1.035 167 V CB -0.983 30.614 31.823 -0.377 0.000 0.658 167 V HN 0.131 nan 8.190 nan 0.000 0.452 168 F N 0.095 119.919 119.950 -0.209 0.000 2.163 168 F HA 0.131 4.658 4.527 -0.000 0.000 0.297 168 F C 2.150 177.775 175.800 -0.292 0.000 1.094 168 F CA 1.808 59.559 58.000 -0.416 0.000 1.290 168 F CB -0.715 37.682 39.000 -1.005 0.000 1.017 168 F HN 0.070 nan 8.300 nan 0.000 0.483 169 F N 0.424 120.387 119.950 0.021 0.000 2.146 169 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 169 F C 2.163 177.946 175.800 -0.029 0.000 1.096 169 F CA 1.234 59.249 58.000 0.026 0.000 1.275 169 F CB -0.497 38.543 39.000 0.066 0.000 1.008 169 F HN -0.123 nan 8.300 nan 0.000 0.480 170 D N 0.147 120.618 120.400 0.119 0.000 2.117 170 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 170 D C 2.434 178.713 176.300 -0.035 0.000 0.987 170 D CA 0.835 54.855 54.000 0.033 0.000 0.829 170 D CB -0.459 40.344 40.800 0.006 0.000 0.961 170 D HN 0.186 nan 8.370 nan 0.000 0.460 171 L N 0.005 121.171 121.223 -0.094 0.000 2.046 171 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 171 L C 2.294 179.067 176.870 -0.162 0.000 1.077 171 L CA 0.941 55.702 54.840 -0.131 0.000 0.747 171 L CB -0.162 41.775 42.059 -0.203 0.000 0.896 171 L HN 0.102 nan 8.230 nan 0.000 0.432 172 M N -1.021 118.461 119.600 -0.197 0.000 2.108 172 M HA -0.260 4.220 4.480 -0.000 0.000 0.261 172 M C 2.288 178.375 176.300 -0.354 0.000 1.066 172 M CA 1.745 56.843 55.300 -0.337 0.000 1.107 172 M CB -0.323 32.096 32.600 -0.302 0.000 1.356 172 M HN 0.186 nan 8.290 nan 0.000 0.406 173 R N -0.124 120.280 120.500 -0.159 0.000 2.120 173 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 173 R C 1.915 178.161 176.300 -0.091 0.000 1.123 173 R CA 1.194 57.236 56.100 -0.096 0.000 0.975 173 R CB -0.239 30.057 30.300 -0.007 0.000 0.866 173 R HN 0.526 nan 8.270 nan 0.000 0.446 174 E N 0.424 120.576 120.200 -0.081 0.000 2.107 174 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 174 E C 1.981 178.544 176.600 -0.061 0.000 0.982 174 E CA 0.826 57.201 56.400 -0.041 0.000 0.809 174 E CB 0.019 29.715 29.700 -0.006 0.000 0.756 174 E HN 0.314 nan 8.360 nan 0.000 0.459 175 I N 1.003 121.493 120.570 -0.133 0.000 2.202 175 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 175 I C 2.754 178.799 176.117 -0.119 0.000 1.091 175 I CA 0.858 62.081 61.300 -0.128 0.000 1.368 175 I CB -0.245 37.634 38.000 -0.201 0.000 1.058 175 I HN 0.033 nan 8.210 nan 0.000 0.410 176 R N 1.640 121.993 120.500 -0.246 0.000 2.096 176 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 176 R C 2.238 178.535 176.300 -0.005 0.000 1.127 176 R CA 1.722 57.775 56.100 -0.079 0.000 0.968 176 R CB -0.276 29.964 30.300 -0.099 0.000 0.861 176 R HN 0.359 nan 8.270 nan 0.000 0.440 177 A N 1.690 124.497 122.820 -0.022 0.000 1.858 177 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 177 A C 2.185 179.778 177.584 0.016 0.000 1.190 177 A CA 1.186 53.226 52.037 0.004 0.000 0.617 177 A CB -0.429 18.573 19.000 0.003 0.000 0.827 177 A HN 0.243 nan 8.150 nan 0.000 0.443 178 R N 0.189 120.699 120.500 0.016 0.000 2.105 178 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 178 R C 1.953 178.273 176.300 0.034 0.000 1.135 178 R CA 1.709 57.825 56.100 0.027 0.000 0.967 178 R CB -0.686 29.633 30.300 0.033 0.000 0.861 178 R HN 0.636 nan 8.270 nan 0.000 0.442 179 K N -0.225 120.200 120.400 0.042 0.000 2.097 179 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 179 K C 2.048 178.673 176.600 0.043 0.000 1.050 179 K CA 1.122 57.440 56.287 0.052 0.000 0.938 179 K CB -0.151 32.398 32.500 0.081 0.000 0.718 179 K HN -0.054 nan 8.250 nan 0.000 0.442 180 M N 1.693 121.317 119.600 0.040 0.000 2.159 180 M HA -0.181 4.299 4.480 -0.000 0.000 0.263 180 M C 1.707 178.023 176.300 0.027 0.000 1.063 180 M CA 1.736 57.056 55.300 0.034 0.000 1.110 180 M CB -0.012 32.607 32.600 0.032 0.000 1.374 180 M HN 0.178 nan 8.290 nan 0.000 0.411 181 E N -1.952 118.264 120.200 0.026 0.000 2.075 181 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 181 E C 0.853 177.467 176.600 0.022 0.000 0.969 181 E CA 0.988 57.402 56.400 0.022 0.000 0.815 181 E CB -0.654 29.059 29.700 0.021 0.000 0.776 181 E HN 0.302 nan 8.360 nan 0.000 0.457 182 D N 1.604 122.019 120.400 0.025 0.000 2.400 182 D HA -0.032 4.608 4.640 -0.000 0.000 0.242 182 D C 0.275 176.589 176.300 0.024 0.000 1.077 182 D CA 0.755 54.770 54.000 0.025 0.000 0.943 182 D CB -0.066 40.751 40.800 0.029 0.000 0.882 182 D HN 0.209 nan 8.370 nan 0.000 0.529 183 S N 0.000 115.714 115.700 0.023 0.000 2.498 183 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 183 S CA 0.000 58.212 58.200 0.021 0.000 1.107 183 S CB 0.000 63.214 63.200 0.023 0.000 0.593 183 S HN 0.000 nan 8.310 nan 0.000 0.517