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 1y8i_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.018 0.000 1.182 1 V CA 0.000 62.306 62.300 0.009 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 L N 1.631 122.872 121.223 0.031 0.000 3.162 2 L HA -0.107 4.232 4.340 -0.000 0.000 0.673 2 L C 0.524 177.406 176.870 0.021 0.000 1.045 2 L CA 1.288 56.151 54.840 0.038 0.000 1.297 2 L CB -1.492 40.600 42.059 0.055 0.000 1.732 2 L HN 1.261 nan 8.230 nan 0.000 0.855 3 S N 0.479 116.188 115.700 0.015 0.000 2.713 3 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 3 S C 1.418 176.020 174.600 0.003 0.000 1.168 3 S CA -0.148 58.056 58.200 0.006 0.000 0.994 3 S CB 1.766 64.968 63.200 0.004 0.000 1.054 3 S HN 0.734 nan 8.310 nan 0.000 0.555 4 A N 0.951 123.771 122.820 -0.001 0.000 1.892 4 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 4 A C 2.390 179.972 177.584 -0.004 0.000 1.188 4 A CA 2.267 54.302 52.037 -0.004 0.000 0.631 4 A CB -1.814 17.183 19.000 -0.005 0.000 0.822 4 A HN 1.356 nan 8.150 nan 0.000 0.447 5 A N -0.412 122.406 122.820 -0.003 0.000 1.933 5 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 5 A C 1.799 179.381 177.584 -0.003 0.000 1.175 5 A CA 1.810 53.845 52.037 -0.004 0.000 0.628 5 A CB -0.545 18.452 19.000 -0.004 0.000 0.814 5 A HN 0.514 nan 8.150 nan 0.000 0.444 6 D N -0.002 120.400 120.400 0.002 0.000 2.097 6 D HA -0.126 4.513 4.640 -0.000 0.000 0.195 6 D C 1.892 178.188 176.300 -0.007 0.000 0.989 6 D CA 1.335 55.339 54.000 0.007 0.000 0.827 6 D CB -0.290 40.525 40.800 0.025 0.000 0.966 6 D HN 0.474 nan 8.370 nan 0.000 0.456 7 K N 0.232 120.626 120.400 -0.010 0.000 2.074 7 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 7 K C 2.177 178.756 176.600 -0.036 0.000 1.048 7 K CA 1.335 57.605 56.287 -0.029 0.000 0.926 7 K CB -0.311 32.178 32.500 -0.019 0.000 0.713 7 K HN 0.096 nan 8.250 nan 0.000 0.444 8 T N 1.169 115.711 114.554 -0.020 0.000 2.746 8 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 8 T C 1.554 176.248 174.700 -0.011 0.000 1.039 8 T CA 1.513 63.605 62.100 -0.014 0.000 1.142 8 T CB -0.325 68.539 68.868 -0.007 0.000 0.866 8 T HN 0.361 nan 8.240 nan 0.000 0.444 9 N N 0.496 119.190 118.700 -0.011 0.000 2.142 9 N HA -0.068 4.672 4.740 -0.000 0.000 0.186 9 N C 1.917 177.423 175.510 -0.007 0.000 1.023 9 N CA 0.893 53.942 53.050 -0.002 0.000 0.852 9 N CB -0.193 38.294 38.487 -0.000 0.000 0.998 9 N HN 0.143 nan 8.380 nan 0.000 0.424 10 V N 1.863 121.744 119.914 -0.055 0.000 2.261 10 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 10 V C 2.094 178.137 176.094 -0.085 0.000 1.047 10 V CA 1.677 63.889 62.300 -0.146 0.000 1.015 10 V CB -0.510 31.105 31.823 -0.347 0.000 0.642 10 V HN 0.253 nan 8.190 nan 0.000 0.446 11 K N 0.321 120.679 120.400 -0.071 0.000 2.063 11 K HA -0.172 4.147 4.320 -0.000 0.000 0.208 11 K C 2.325 178.957 176.600 0.055 0.000 1.048 11 K CA 1.617 57.898 56.287 -0.010 0.000 0.928 11 K CB -0.484 32.004 32.500 -0.019 0.000 0.713 11 K HN 0.486 nan 8.250 nan 0.000 0.442 12 A N 1.399 124.241 122.820 0.037 0.000 1.873 12 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 12 A C 2.374 180.003 177.584 0.076 0.000 1.186 12 A CA 1.824 53.889 52.037 0.048 0.000 0.616 12 A CB -0.716 18.302 19.000 0.030 0.000 0.823 12 A HN 0.339 nan 8.150 nan 0.000 0.442 13 A N -1.817 121.060 122.820 0.094 0.000 1.930 13 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 13 A C 2.115 179.807 177.584 0.181 0.000 1.175 13 A CA 1.198 53.314 52.037 0.132 0.000 0.627 13 A CB -0.830 18.259 19.000 0.149 0.000 0.815 13 A HN 0.820 nan 8.150 nan 0.000 0.443 14 W N 0.483 121.772 121.300 -0.018 0.000 2.425 14 W HA -0.113 4.547 4.660 -0.000 0.000 0.277 14 W C 2.497 179.023 176.519 0.012 0.000 1.231 14 W CA 1.368 58.711 57.345 -0.004 0.000 1.248 14 W CB -0.025 29.399 29.460 -0.059 0.000 1.117 14 W HN 0.458 nan 8.180 nan 0.000 0.568 15 S N 0.813 116.586 115.700 0.122 0.000 2.368 15 S HA -0.177 4.293 4.470 -0.000 0.000 0.225 15 S C 1.842 176.430 174.600 -0.020 0.000 1.030 15 S CA 1.373 59.598 58.200 0.040 0.000 0.999 15 S CB -0.199 63.032 63.200 0.051 0.000 0.844 15 S HN 0.111 nan 8.310 nan 0.000 0.459 16 K N 0.931 121.331 120.400 0.000 0.000 2.283 16 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 16 K C 2.056 178.639 176.600 -0.027 0.000 1.048 16 K CA 0.715 57.005 56.287 0.006 0.000 0.948 16 K CB -0.798 31.730 32.500 0.046 0.000 0.742 16 K HN 0.377 nan 8.250 nan 0.000 0.458 17 V N 0.680 120.507 119.914 -0.145 0.000 2.379 17 V HA -0.080 4.039 4.120 -0.000 0.000 0.245 17 V C 1.746 177.655 176.094 -0.308 0.000 1.044 17 V CA 1.488 63.634 62.300 -0.258 0.000 1.036 17 V CB -1.140 30.237 31.823 -0.743 0.000 0.664 17 V HN 0.559 nan 8.190 nan 0.000 0.453 18 G N 0.548 109.154 108.800 -0.323 0.000 2.611 18 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.301 18 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.301 18 G C 0.905 175.594 174.900 -0.351 0.000 1.233 18 G CA 0.272 45.205 45.100 -0.278 0.000 0.993 18 G HN 1.056 nan 8.290 nan 0.000 0.553 19 G N -1.081 107.460 108.800 -0.431 0.000 3.233 19 G HA2 0.373 4.333 3.960 -0.000 0.000 0.227 19 G HA3 0.373 4.333 3.960 -0.000 0.000 0.227 19 G C 0.895 175.479 174.900 -0.527 0.000 1.175 19 G CA 1.042 45.898 45.100 -0.408 0.000 0.781 19 G HN 0.713 nan 8.290 nan 0.000 0.542 20 H N 0.268 119.061 119.070 -0.461 0.000 2.539 20 H HA 0.271 4.827 4.556 -0.000 0.000 0.269 20 H C 2.443 177.291 175.328 -0.800 0.000 0.980 20 H CA 0.325 55.939 56.048 -0.723 0.000 1.152 20 H CB 0.219 29.301 29.762 -1.133 0.000 1.407 20 H HN 0.369 nan 8.280 nan 0.000 0.564 21 A N 1.079 123.638 122.820 -0.435 0.000 1.884 21 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 21 A C 2.797 180.340 177.584 -0.069 0.000 1.197 21 A CA 1.988 53.899 52.037 -0.209 0.000 0.637 21 A CB -1.251 17.746 19.000 -0.005 0.000 0.827 21 A HN 0.467 nan 8.150 nan 0.000 0.450 22 G N -0.482 108.276 108.800 -0.071 0.000 2.476 22 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 22 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 22 G C 1.401 176.297 174.900 -0.008 0.000 1.164 22 G CA 1.108 46.198 45.100 -0.016 0.000 0.768 22 G HN 0.727 nan 8.290 nan 0.000 0.560 23 E N -0.447 119.710 120.200 -0.071 0.000 2.106 23 E HA -0.104 4.245 4.350 -0.000 0.000 0.192 23 E C 2.248 178.917 176.600 0.115 0.000 0.984 23 E CA 0.795 57.184 56.400 -0.019 0.000 0.806 23 E CB -0.207 29.442 29.700 -0.084 0.000 0.750 23 E HN 0.493 nan 8.360 nan 0.000 0.458 24 Y N 0.864 121.134 120.300 -0.050 0.000 2.263 24 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 24 Y C 2.601 178.514 175.900 0.022 0.000 1.130 24 Y CA 0.872 58.948 58.100 -0.041 0.000 1.179 24 Y CB -1.140 37.283 38.460 -0.062 0.000 0.998 24 Y HN 0.072 nan 8.280 nan 0.000 0.532 25 G N -0.385 108.537 108.800 0.204 0.000 2.418 25 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 25 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 25 G C 1.959 176.928 174.900 0.115 0.000 1.158 25 G CA 1.099 46.288 45.100 0.148 0.000 0.771 25 G HN 0.440 nan 8.290 nan 0.000 0.545 26 A N 0.635 123.524 122.820 0.115 0.000 1.873 26 A HA -0.007 4.313 4.320 -0.000 0.000 0.215 26 A C 2.143 179.794 177.584 0.111 0.000 1.186 26 A CA 1.982 54.088 52.037 0.115 0.000 0.616 26 A CB -0.472 18.587 19.000 0.098 0.000 0.823 26 A HN 0.451 nan 8.150 nan 0.000 0.442 27 E N -0.232 120.040 120.200 0.120 0.000 2.077 27 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 27 E C 2.174 178.814 176.600 0.067 0.000 0.989 27 E CA 0.955 57.422 56.400 0.111 0.000 0.800 27 E CB -0.245 29.541 29.700 0.142 0.000 0.746 27 E HN 0.541 nan 8.360 nan 0.000 0.452 28 A N 1.086 123.939 122.820 0.055 0.000 1.883 28 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 28 A C 2.195 179.751 177.584 -0.047 0.000 1.186 28 A CA 1.312 53.353 52.037 0.007 0.000 0.624 28 A CB -0.768 18.248 19.000 0.027 0.000 0.822 28 A HN 0.300 nan 8.150 nan 0.000 0.444 29 L N -0.994 120.190 121.223 -0.065 0.000 2.012 29 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 29 L C 2.720 179.445 176.870 -0.242 0.000 1.073 29 L CA 2.004 56.692 54.840 -0.254 0.000 0.748 29 L CB -0.562 41.428 42.059 -0.115 0.000 0.891 29 L HN 0.605 nan 8.230 nan 0.000 0.431 30 E N 0.273 120.500 120.200 0.046 0.000 2.118 30 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 30 E C 2.342 179.009 176.600 0.111 0.000 0.992 30 E CA 1.168 57.674 56.400 0.177 0.000 0.804 30 E CB 0.105 29.913 29.700 0.179 0.000 0.741 30 E HN 0.355 nan 8.360 nan 0.000 0.458 31 R N -0.172 120.357 120.500 0.049 0.000 2.092 31 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 31 R C 2.479 178.830 176.300 0.085 0.000 1.119 31 R CA 1.483 57.615 56.100 0.053 0.000 0.970 31 R CB -0.243 30.077 30.300 0.032 0.000 0.864 31 R HN 0.332 nan 8.270 nan 0.000 0.440 32 M N -0.070 119.537 119.600 0.011 0.000 2.099 32 M HA -0.130 4.349 4.480 -0.000 0.000 0.262 32 M C 1.344 177.694 176.300 0.082 0.000 1.067 32 M CA 1.714 57.046 55.300 0.052 0.000 1.124 32 M CB -0.009 32.462 32.600 -0.214 0.000 1.353 32 M HN -0.002 nan 8.290 nan 0.000 0.410 33 F N 0.499 120.491 119.950 0.070 0.000 2.126 33 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 33 F C 2.065 177.887 175.800 0.037 0.000 1.096 33 F CA 1.243 59.264 58.000 0.034 0.000 1.255 33 F CB -1.056 37.931 39.000 -0.021 0.000 0.997 33 F HN 0.159 nan 8.300 nan 0.000 0.479 34 L N -0.636 120.714 121.223 0.211 0.000 2.179 34 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 34 L C 2.568 179.436 176.870 -0.004 0.000 1.096 34 L CA 1.666 56.561 54.840 0.092 0.000 0.779 34 L CB -1.366 40.732 42.059 0.065 0.000 0.922 34 L HN 0.137 nan 8.230 nan 0.000 0.443 35 G N -1.911 106.868 108.800 -0.035 0.000 2.453 35 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 35 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 35 G C 0.117 174.615 174.900 -0.670 0.000 1.147 35 G CA 0.030 44.930 45.100 -0.332 0.000 0.802 35 G HN 0.243 nan 8.290 nan 0.000 0.535 36 F N 0.383 120.365 119.950 0.053 0.000 2.686 36 F HA 0.388 4.915 4.527 -0.000 0.000 0.365 36 F C -1.812 174.040 175.800 0.087 0.000 1.196 36 F CA -2.243 55.790 58.000 0.055 0.000 1.198 36 F CB 2.164 41.188 39.000 0.039 0.000 1.454 36 F HN -0.101 nan 8.300 nan 0.000 0.539 37 P HA -0.262 nan 4.420 nan 0.000 0.218 37 P C 1.894 179.302 177.300 0.180 0.000 1.154 37 P CA 2.516 65.708 63.100 0.154 0.000 0.872 37 P CB -0.087 31.663 31.700 0.083 0.000 0.790 38 T N -3.616 111.045 114.554 0.178 0.000 2.802 38 T HA -0.235 4.115 4.350 -0.000 0.000 0.269 38 T C 1.614 176.446 174.700 0.220 0.000 1.062 38 T CA 2.091 64.289 62.100 0.164 0.000 1.133 38 T CB -1.880 67.083 68.868 0.158 0.000 0.852 38 T HN 0.295 nan 8.240 nan 0.000 0.485 39 T N -0.647 114.077 114.554 0.283 0.000 3.085 39 T HA 0.156 4.506 4.350 -0.000 0.000 0.263 39 T C 1.668 176.672 174.700 0.506 0.000 1.127 39 T CA 0.258 62.584 62.100 0.377 0.000 1.103 39 T CB -0.359 68.649 68.868 0.235 0.000 0.921 39 T HN 0.502 nan 8.240 nan 0.000 0.510 40 K N 0.769 121.403 120.400 0.390 0.000 2.362 40 K HA 0.013 4.333 4.320 -0.000 0.000 0.200 40 K C 2.275 179.008 176.600 0.221 0.000 1.046 40 K CA 1.044 57.503 56.287 0.287 0.000 0.952 40 K CB -0.349 32.217 32.500 0.111 0.000 0.753 40 K HN 0.273 nan 8.250 nan 0.000 0.466 41 T N 0.740 115.386 114.554 0.153 0.000 2.699 41 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 41 T C 1.175 175.814 174.700 -0.102 0.000 1.036 41 T CA 1.407 63.478 62.100 -0.048 0.000 1.147 41 T CB -0.283 68.443 68.868 -0.237 0.000 0.862 41 T HN 0.267 nan 8.240 nan 0.000 0.446 42 Y N -0.509 119.863 120.300 0.121 0.000 2.632 42 Y HA 0.167 4.717 4.550 -0.000 0.000 0.301 42 Y C 0.402 176.094 175.900 -0.347 0.000 1.172 42 Y CA 0.051 58.093 58.100 -0.096 0.000 1.328 42 Y CB -0.194 38.170 38.460 -0.160 0.000 1.016 42 Y HN 0.172 nan 8.280 nan 0.000 0.529 43 F N -1.091 118.839 119.950 -0.034 0.000 2.597 43 F HA 0.362 4.889 4.527 -0.000 0.000 0.336 43 F C -1.961 173.788 175.800 -0.085 0.000 1.432 43 F CA -2.890 54.945 58.000 -0.274 0.000 1.120 43 F CB 0.487 39.079 39.000 -0.680 0.000 1.253 43 F HN -0.109 nan 8.300 nan 0.000 0.546 44 P HA -0.198 nan 4.420 nan 0.000 0.218 44 P C 1.466 178.920 177.300 0.258 0.000 1.148 44 P CA 1.605 64.813 63.100 0.180 0.000 0.822 44 P CB -0.083 31.681 31.700 0.107 0.000 0.784 45 H N -3.367 115.785 119.070 0.138 0.000 2.539 45 H HA 0.160 4.716 4.556 -0.000 0.000 0.267 45 H C 0.366 175.898 175.328 0.341 0.000 0.982 45 H CA -0.399 55.769 56.048 0.200 0.000 1.146 45 H CB -0.971 28.905 29.762 0.191 0.000 1.382 45 H HN 0.054 nan 8.280 nan 0.000 0.577 46 F N 1.958 121.764 119.950 -0.240 0.000 2.370 46 F HA 0.222 4.749 4.527 -0.000 0.000 0.324 46 F C 0.601 176.312 175.800 -0.149 0.000 1.116 46 F CA -1.436 56.429 58.000 -0.225 0.000 1.123 46 F CB 0.998 39.861 39.000 -0.229 0.000 1.238 46 F HN -0.002 nan 8.300 nan 0.000 0.536 47 D N 2.157 122.546 120.400 -0.018 0.000 2.456 47 D HA 0.206 4.845 4.640 -0.000 0.000 0.219 47 D C 0.071 176.328 176.300 -0.072 0.000 1.126 47 D CA -0.162 53.806 54.000 -0.053 0.000 0.890 47 D CB 0.285 41.037 40.800 -0.081 0.000 1.025 47 D HN 0.216 nan 8.370 nan 0.000 0.511 48 L N 2.678 123.833 121.223 -0.113 0.000 2.660 48 L HA 0.124 4.464 4.340 -0.000 0.000 0.238 48 L C 0.867 177.685 176.870 -0.086 0.000 1.161 48 L CA 0.043 54.760 54.840 -0.205 0.000 0.937 48 L CB -1.223 40.609 42.059 -0.377 0.000 1.122 48 L HN 0.313 nan 8.230 nan 0.000 0.435 49 S N -2.239 113.438 115.700 -0.038 0.000 2.592 49 S HA 0.160 4.630 4.470 -0.000 0.000 0.271 49 S C 0.199 174.829 174.600 0.050 0.000 1.326 49 S CA -0.625 57.582 58.200 0.012 0.000 1.024 49 S CB 0.336 63.539 63.200 0.004 0.000 0.921 49 S HN 0.403 nan 8.310 nan 0.000 0.527 50 H N 1.263 120.335 119.070 0.003 0.000 3.187 50 H HA 0.354 4.910 4.556 -0.000 0.000 0.286 50 H C 1.450 176.786 175.328 0.014 0.000 0.944 50 H CA 1.385 57.443 56.048 0.017 0.000 1.429 50 H CB -0.643 29.128 29.762 0.016 0.000 1.483 50 H HN 1.209 nan 8.280 nan 0.000 0.555 51 G N 3.089 111.668 108.800 -0.369 0.000 2.163 51 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.213 51 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.213 51 G C 0.458 175.272 174.900 -0.144 0.000 0.991 51 G CA 0.165 45.062 45.100 -0.338 0.000 0.653 51 G HN 0.913 nan 8.290 nan 0.000 0.518 52 S N 0.082 115.731 115.700 -0.085 0.000 2.561 52 S HA 0.436 4.906 4.470 -0.000 0.000 0.294 52 S C 1.808 176.370 174.600 -0.063 0.000 1.294 52 S CA 0.910 59.069 58.200 -0.067 0.000 1.055 52 S CB 0.877 64.044 63.200 -0.055 0.000 0.819 52 S HN 1.680 nan 8.310 nan 0.000 0.503 53 A N 3.826 126.599 122.820 -0.078 0.000 2.132 53 A HA 0.076 4.396 4.320 -0.000 0.000 0.213 53 A C 2.087 179.619 177.584 -0.087 0.000 1.154 53 A CA 0.596 52.593 52.037 -0.068 0.000 0.753 53 A CB -0.281 18.679 19.000 -0.066 0.000 0.826 53 A HN 0.917 nan 8.150 nan 0.000 0.469 54 Q N -0.545 119.157 119.800 -0.164 0.000 2.062 54 Q HA -0.057 4.283 4.340 -0.000 0.000 0.196 54 Q C 2.104 178.036 176.000 -0.113 0.000 0.967 54 Q CA 1.407 57.024 55.803 -0.310 0.000 0.832 54 Q CB -0.176 28.125 28.738 -0.728 0.000 0.899 54 Q HN 0.457 nan 8.270 nan 0.000 0.442 55 V N 1.806 121.721 119.914 0.002 0.000 2.255 55 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 55 V C 2.361 178.565 176.094 0.184 0.000 1.051 55 V CA 2.185 64.605 62.300 0.199 0.000 1.018 55 V CB -0.611 31.320 31.823 0.180 0.000 0.641 55 V HN 0.372 nan 8.190 nan 0.000 0.445 56 K N 0.467 120.921 120.400 0.090 0.000 2.063 56 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 56 K C 2.116 178.764 176.600 0.081 0.000 1.048 56 K CA 1.833 58.163 56.287 0.071 0.000 0.928 56 K CB -0.375 32.139 32.500 0.024 0.000 0.713 56 K HN 0.411 nan 8.250 nan 0.000 0.442 57 A N 0.440 123.304 122.820 0.074 0.000 1.898 57 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 57 A C 2.004 179.675 177.584 0.145 0.000 1.181 57 A CA 1.870 53.955 52.037 0.079 0.000 0.620 57 A CB -0.918 18.108 19.000 0.043 0.000 0.819 57 A HN 0.627 nan 8.150 nan 0.000 0.442 58 H N -0.366 118.789 119.070 0.142 0.000 2.357 58 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 58 H C 2.169 177.613 175.328 0.192 0.000 1.082 58 H CA 1.719 57.911 56.048 0.240 0.000 1.342 58 H CB -0.561 29.468 29.762 0.444 0.000 1.389 58 H HN 0.347 nan 8.280 nan 0.000 0.511 59 G N 0.242 109.136 108.800 0.157 0.000 2.469 59 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.220 59 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.220 59 G C 1.760 176.682 174.900 0.036 0.000 1.136 59 G CA 1.147 46.297 45.100 0.085 0.000 0.759 59 G HN 0.335 nan 8.290 nan 0.000 0.562 60 K N 0.847 121.270 120.400 0.038 0.000 2.057 60 K HA -0.010 4.309 4.320 -0.000 0.000 0.206 60 K C 2.480 179.090 176.600 0.017 0.000 1.050 60 K CA 0.990 57.295 56.287 0.030 0.000 0.935 60 K CB -0.138 32.380 32.500 0.031 0.000 0.715 60 K HN 0.078 nan 8.250 nan 0.000 0.439 61 K N 0.146 120.533 120.400 -0.022 0.000 2.026 61 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 61 K C 2.102 178.680 176.600 -0.036 0.000 1.048 61 K CA 1.377 57.643 56.287 -0.035 0.000 0.929 61 K CB -0.639 31.812 32.500 -0.081 0.000 0.713 61 K HN 0.051 nan 8.250 nan 0.000 0.439 62 V N 0.914 120.773 119.914 -0.091 0.000 2.407 62 V HA -0.181 3.938 4.120 -0.000 0.000 0.248 62 V C 2.491 178.636 176.094 0.085 0.000 1.055 62 V CA 2.128 64.421 62.300 -0.012 0.000 1.049 62 V CB -1.117 30.698 31.823 -0.013 0.000 0.662 62 V HN 0.425 nan 8.190 nan 0.000 0.455 63 G N 0.101 108.965 108.800 0.108 0.000 2.459 63 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.217 63 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.217 63 G C 1.225 176.256 174.900 0.219 0.000 1.183 63 G CA 1.106 46.325 45.100 0.198 0.000 0.776 63 G HN 0.535 nan 8.290 nan 0.000 0.552 64 D N 1.126 121.604 120.400 0.131 0.000 2.178 64 D HA -0.006 4.634 4.640 -0.000 0.000 0.202 64 D C 2.792 179.149 176.300 0.096 0.000 0.974 64 D CA 1.051 55.122 54.000 0.119 0.000 0.841 64 D CB -0.428 40.417 40.800 0.074 0.000 0.953 64 D HN 0.324 nan 8.370 nan 0.000 0.478 65 A N 1.105 123.968 122.820 0.071 0.000 1.908 65 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 65 A C 2.388 179.984 177.584 0.019 0.000 1.181 65 A CA 0.950 53.008 52.037 0.034 0.000 0.627 65 A CB -0.811 18.207 19.000 0.030 0.000 0.818 65 A HN 0.186 nan 8.150 nan 0.000 0.445 66 L N -0.922 120.332 121.223 0.052 0.000 2.093 66 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 66 L C 2.730 179.499 176.870 -0.168 0.000 1.085 66 L CA 1.622 56.446 54.840 -0.026 0.000 0.755 66 L CB -0.729 41.348 42.059 0.031 0.000 0.904 66 L HN 0.339 nan 8.230 nan 0.000 0.435 67 T N 0.187 114.762 114.554 0.034 0.000 2.821 67 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 67 T C 1.916 176.628 174.700 0.019 0.000 1.046 67 T CA 0.989 63.130 62.100 0.070 0.000 1.139 67 T CB -0.143 68.934 68.868 0.347 0.000 0.871 67 T HN 0.230 nan 8.240 nan 0.000 0.454 68 L N 0.711 121.955 121.223 0.034 0.000 2.017 68 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 68 L C 2.803 179.684 176.870 0.018 0.000 1.073 68 L CA 1.686 56.534 54.840 0.013 0.000 0.745 68 L CB -0.636 41.384 42.059 -0.065 0.000 0.894 68 L HN 0.288 nan 8.230 nan 0.000 0.432 69 A N -0.720 122.093 122.820 -0.012 0.000 1.902 69 A HA -0.178 4.141 4.320 -0.000 0.000 0.217 69 A C 2.125 179.783 177.584 0.123 0.000 1.181 69 A CA 1.797 53.865 52.037 0.052 0.000 0.623 69 A CB -0.948 18.084 19.000 0.053 0.000 0.818 69 A HN 0.343 nan 8.150 nan 0.000 0.443 70 V N -0.289 119.610 119.914 -0.025 0.000 2.688 70 V HA -0.166 3.954 4.120 -0.000 0.000 0.256 70 V C 2.343 178.412 176.094 -0.042 0.000 1.084 70 V CA 1.749 63.933 62.300 -0.194 0.000 1.103 70 V CB -0.935 30.581 31.823 -0.513 0.000 0.688 70 V HN 0.645 nan 8.190 nan 0.000 0.480 71 G N -1.764 107.102 108.800 0.110 0.000 3.088 71 G HA2 0.036 3.996 3.960 -0.000 0.000 0.217 71 G HA3 0.036 3.996 3.960 -0.000 0.000 0.217 71 G C 0.301 175.151 174.900 -0.083 0.000 1.159 71 G CA -0.076 45.064 45.100 0.066 0.000 0.760 71 G HN 0.667 nan 8.290 nan 0.000 0.550 72 H N -0.388 118.674 119.070 -0.013 0.000 2.901 72 H HA 0.275 4.831 4.556 -0.000 0.000 0.227 72 H C 1.329 176.658 175.328 0.002 0.000 1.390 72 H CA -0.693 55.352 56.048 -0.006 0.000 1.120 72 H CB -0.011 29.750 29.762 -0.003 0.000 2.131 72 H HN 0.081 nan 8.280 nan 0.000 0.549 73 L N -0.435 120.839 121.223 0.085 0.000 2.362 73 L HA -0.075 4.265 4.340 -0.000 0.000 0.219 73 L C 1.045 177.941 176.870 0.044 0.000 1.134 73 L CA 0.988 55.870 54.840 0.071 0.000 0.807 73 L CB 0.107 42.190 42.059 0.040 0.000 0.927 73 L HN 0.316 nan 8.230 nan 0.000 0.447 74 D N -0.569 119.847 120.400 0.027 0.000 2.323 74 D HA -0.062 4.578 4.640 -0.000 0.000 0.209 74 D C 0.352 176.658 176.300 0.010 0.000 0.973 74 D CA 0.940 54.946 54.000 0.009 0.000 0.874 74 D CB 0.237 41.032 40.800 -0.007 0.000 0.930 74 D HN 0.201 nan 8.370 nan 0.000 0.521 75 D N -0.236 120.184 120.400 0.033 0.000 2.968 75 D HA 0.118 4.758 4.640 -0.000 0.000 0.301 75 D C 1.098 177.412 176.300 0.024 0.000 1.226 75 D CA -0.156 53.853 54.000 0.016 0.000 0.746 75 D CB -0.064 40.746 40.800 0.017 0.000 1.278 75 D HN -0.137 nan 8.370 nan 0.000 0.544 76 L N 0.851 122.081 121.223 0.012 0.000 2.083 76 L HA 0.038 4.377 4.340 -0.000 0.000 0.209 76 L C -0.624 176.233 176.870 -0.023 0.000 1.083 76 L CA 1.081 55.922 54.840 0.002 0.000 0.752 76 L CB -1.039 41.017 42.059 -0.006 0.000 0.899 76 L HN 0.260 nan 8.230 nan 0.000 0.433 77 P HA -0.122 nan 4.420 nan 0.000 0.220 77 P C 1.433 178.661 177.300 -0.121 0.000 1.148 77 P CA 1.536 64.545 63.100 -0.152 0.000 0.803 77 P CB -0.051 31.435 31.700 -0.356 0.000 0.782 78 G N -0.209 108.544 108.800 -0.080 0.000 2.447 78 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.211 78 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.211 78 G C 1.599 176.492 174.900 -0.012 0.000 1.184 78 G CA 0.639 45.715 45.100 -0.041 0.000 0.813 78 G HN 0.251 nan 8.290 nan 0.000 0.540 79 A N 0.302 123.104 122.820 -0.029 0.000 2.019 79 A HA 0.197 4.516 4.320 -0.000 0.000 0.219 79 A C 2.167 179.698 177.584 -0.089 0.000 1.164 79 A CA 0.927 52.898 52.037 -0.110 0.000 0.644 79 A CB -0.266 18.559 19.000 -0.292 0.000 0.805 79 A HN 0.345 nan 8.150 nan 0.000 0.449 80 L N -1.144 120.058 121.223 -0.034 0.000 2.640 80 L HA 0.074 4.414 4.340 -0.000 0.000 0.230 80 L C 2.329 179.236 176.870 0.062 0.000 1.123 80 L CA 0.535 55.373 54.840 -0.004 0.000 0.900 80 L CB -0.087 41.961 42.059 -0.018 0.000 1.146 80 L HN 0.415 nan 8.230 nan 0.000 0.484 81 S N 1.449 117.213 115.700 0.107 0.000 2.399 81 S HA -0.282 4.188 4.470 -0.000 0.000 0.235 81 S C 1.757 176.419 174.600 0.103 0.000 1.063 81 S CA 2.454 60.767 58.200 0.187 0.000 1.070 81 S CB -0.177 63.115 63.200 0.155 0.000 0.904 81 S HN 0.708 nan 8.310 nan 0.000 0.456 82 D N 0.760 121.200 120.400 0.067 0.000 2.084 82 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 82 D C 1.949 178.295 176.300 0.076 0.000 0.985 82 D CA 0.901 54.935 54.000 0.057 0.000 0.826 82 D CB -0.949 39.881 40.800 0.049 0.000 0.978 82 D HN 0.393 nan 8.370 nan 0.000 0.456 83 L N 1.003 122.280 121.223 0.092 0.000 2.127 83 L HA -0.105 4.234 4.340 -0.000 0.000 0.211 83 L C 2.732 179.715 176.870 0.188 0.000 1.089 83 L CA 1.101 56.043 54.840 0.169 0.000 0.757 83 L CB -1.289 40.833 42.059 0.105 0.000 0.899 83 L HN 0.137 nan 8.230 nan 0.000 0.434 84 S N -0.778 114.955 115.700 0.056 0.000 2.355 84 S HA -0.214 4.256 4.470 -0.000 0.000 0.222 84 S C 1.974 176.554 174.600 -0.033 0.000 1.031 84 S CA 1.575 59.750 58.200 -0.041 0.000 0.993 84 S CB -0.329 62.776 63.200 -0.159 0.000 0.859 84 S HN 0.599 nan 8.310 nan 0.000 0.453 85 N N 0.085 118.771 118.700 -0.024 0.000 2.166 85 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 85 N C 1.894 177.450 175.510 0.077 0.000 1.019 85 N CA 1.334 54.383 53.050 -0.002 0.000 0.856 85 N CB -0.197 38.283 38.487 -0.013 0.000 0.993 85 N HN 0.363 nan 8.380 nan 0.000 0.426 86 L N 0.921 122.198 121.223 0.089 0.000 2.005 86 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 86 L C 1.773 178.644 176.870 0.002 0.000 1.072 86 L CA 1.946 56.814 54.840 0.046 0.000 0.744 86 L CB -0.857 41.224 42.059 0.036 0.000 0.895 86 L HN 0.190 nan 8.230 nan 0.000 0.433 87 H N -0.970 118.127 119.070 0.044 0.000 2.403 87 H HA 0.169 4.725 4.556 -0.000 0.000 0.298 87 H C 2.027 177.386 175.328 0.051 0.000 1.059 87 H CA 1.359 57.447 56.048 0.068 0.000 1.363 87 H CB -0.227 29.637 29.762 0.171 0.000 1.410 87 H HN 0.481 nan 8.280 nan 0.000 0.528 88 A N -0.618 122.282 122.820 0.134 0.000 1.943 88 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 88 A C 1.910 179.535 177.584 0.068 0.000 1.181 88 A CA 1.328 53.404 52.037 0.065 0.000 0.653 88 A CB -0.283 18.706 19.000 -0.020 0.000 0.833 88 A HN 0.462 nan 8.150 nan 0.000 0.451 89 H N -0.487 118.567 119.070 -0.026 0.000 2.361 89 H HA 0.144 4.700 4.556 -0.000 0.000 0.308 89 H C 2.038 177.355 175.328 -0.018 0.000 1.053 89 H CA 1.865 57.896 56.048 -0.029 0.000 1.377 89 H CB 0.078 29.814 29.762 -0.043 0.000 1.434 89 H HN 0.363 nan 8.280 nan 0.000 0.548 90 K N 0.049 120.444 120.400 -0.009 0.000 2.005 90 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 90 K C 1.971 178.525 176.600 -0.077 0.000 1.044 90 K CA 1.386 57.632 56.287 -0.069 0.000 0.942 90 K CB -0.174 32.322 32.500 -0.007 0.000 0.727 90 K HN 0.301 nan 8.250 nan 0.000 0.439 91 L N 0.531 121.720 121.223 -0.057 0.000 2.209 91 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 91 L C 0.178 177.071 176.870 0.038 0.000 1.094 91 L CA 0.311 55.127 54.840 -0.041 0.000 0.790 91 L CB -0.210 41.778 42.059 -0.120 0.000 0.932 91 L HN 0.251 nan 8.230 nan 0.000 0.447 92 R N -0.062 120.461 120.500 0.038 0.000 3.209 92 R HA -0.123 4.217 4.340 -0.000 0.000 0.252 92 R C -0.606 175.794 176.300 0.167 0.000 0.958 92 R CA -0.181 55.964 56.100 0.075 0.000 0.651 92 R CB -2.437 27.885 30.300 0.036 0.000 1.142 92 R HN 0.084 nan 8.270 nan 0.000 0.441 93 V N 0.950 120.941 119.914 0.129 0.000 2.686 93 V HA 0.036 4.156 4.120 -0.000 0.000 0.295 93 V C 1.070 177.256 176.094 0.152 0.000 1.055 93 V CA -0.255 62.055 62.300 0.017 0.000 1.050 93 V CB 1.340 33.041 31.823 -0.203 0.000 0.984 93 V HN 0.194 nan 8.190 nan 0.000 0.482 94 D N 6.823 127.334 120.400 0.186 0.000 2.383 94 D HA 0.118 4.757 4.640 -0.000 0.000 0.252 94 D C -1.118 175.296 176.300 0.190 0.000 1.166 94 D CA -1.826 52.283 54.000 0.182 0.000 0.879 94 D CB 1.816 42.737 40.800 0.202 0.000 1.164 94 D HN 0.268 nan 8.370 nan 0.000 0.462 95 P HA -0.181 nan 4.420 nan 0.000 0.217 95 P C 1.627 179.049 177.300 0.203 0.000 1.148 95 P CA 0.552 63.792 63.100 0.234 0.000 0.828 95 P CB 0.360 32.106 31.700 0.077 0.000 0.783 96 V N 1.121 121.102 119.914 0.112 0.000 2.392 96 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 96 V C 2.476 178.579 176.094 0.015 0.000 1.059 96 V CA 1.962 64.296 62.300 0.056 0.000 1.051 96 V CB -1.362 30.486 31.823 0.041 0.000 0.658 96 V HN 0.154 nan 8.190 nan 0.000 0.455 97 N N -0.157 118.544 118.700 0.001 0.000 2.205 97 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 97 N C 1.684 177.061 175.510 -0.221 0.000 1.015 97 N CA 1.577 54.544 53.050 -0.137 0.000 0.862 97 N CB -0.414 37.939 38.487 -0.224 0.000 0.986 97 N HN 0.485 nan 8.380 nan 0.000 0.429 98 F N 1.552 121.444 119.950 -0.097 0.000 2.293 98 F HA -0.044 4.483 4.527 -0.000 0.000 0.300 98 F C 2.257 177.999 175.800 -0.098 0.000 1.086 98 F CA 0.948 58.888 58.000 -0.100 0.000 1.375 98 F CB 0.015 38.955 39.000 -0.101 0.000 1.045 98 F HN -0.029 nan 8.300 nan 0.000 0.516 99 K N 0.051 120.482 120.400 0.052 0.000 2.155 99 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 99 K C 1.959 178.506 176.600 -0.089 0.000 1.052 99 K CA 0.897 57.182 56.287 -0.003 0.000 0.948 99 K CB -0.204 32.285 32.500 -0.018 0.000 0.728 99 K HN 0.282 nan 8.250 nan 0.000 0.448 100 L N 0.558 121.648 121.223 -0.223 0.000 2.027 100 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 100 L C 2.393 179.124 176.870 -0.231 0.000 1.074 100 L CA 0.583 55.156 54.840 -0.444 0.000 0.745 100 L CB -0.517 41.125 42.059 -0.695 0.000 0.898 100 L HN 0.155 nan 8.230 nan 0.000 0.433 101 L N -0.251 120.864 121.223 -0.179 0.000 2.017 101 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 101 L C 2.641 179.490 176.870 -0.035 0.000 1.073 101 L CA 1.819 56.587 54.840 -0.120 0.000 0.745 101 L CB -0.656 41.310 42.059 -0.154 0.000 0.894 101 L HN 0.085 nan 8.230 nan 0.000 0.432 102 S N -1.220 114.480 115.700 0.001 0.000 2.365 102 S HA -0.328 4.142 4.470 -0.000 0.000 0.225 102 S C 1.934 176.577 174.600 0.072 0.000 1.039 102 S CA 1.669 59.900 58.200 0.052 0.000 1.033 102 S CB -0.708 62.532 63.200 0.067 0.000 0.887 102 S HN 0.798 nan 8.310 nan 0.000 0.447 103 H N 0.551 119.613 119.070 -0.013 0.000 2.293 103 H HA -0.071 4.485 4.556 -0.000 0.000 0.300 103 H C 2.212 177.553 175.328 0.021 0.000 1.082 103 H CA 1.933 57.990 56.048 0.014 0.000 1.308 103 H CB -0.854 28.900 29.762 -0.014 0.000 1.375 103 H HN 0.375 nan 8.280 nan 0.000 0.495 104 C N 0.182 119.434 119.300 -0.080 0.000 2.411 104 C HA -0.085 4.375 4.460 -0.000 0.000 0.279 104 C C 2.810 177.725 174.990 -0.124 0.000 1.288 104 C CA 0.870 59.825 59.018 -0.105 0.000 1.764 104 C CB -1.267 26.486 27.740 0.020 0.000 1.974 104 C HN 0.614 nan 8.230 nan 0.000 0.498 105 L N 0.492 121.678 121.223 -0.063 0.000 2.044 105 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 105 L C 2.318 179.149 176.870 -0.065 0.000 1.075 105 L CA 1.762 56.596 54.840 -0.011 0.000 0.747 105 L CB -0.851 41.257 42.059 0.082 0.000 0.903 105 L HN 0.277 nan 8.230 nan 0.000 0.435 106 L N -1.154 120.031 121.223 -0.064 0.000 2.079 106 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 106 L C 2.428 179.065 176.870 -0.387 0.000 1.081 106 L CA 1.340 56.116 54.840 -0.107 0.000 0.752 106 L CB -0.716 41.365 42.059 0.037 0.000 0.896 106 L HN 0.230 nan 8.230 nan 0.000 0.433 107 S N -1.021 114.448 115.700 -0.384 0.000 2.402 107 S HA -0.149 4.320 4.470 -0.000 0.000 0.229 107 S C 1.996 176.372 174.600 -0.374 0.000 1.021 107 S CA 1.610 59.567 58.200 -0.406 0.000 0.974 107 S CB -0.182 62.778 63.200 -0.399 0.000 0.800 107 S HN 0.446 nan 8.310 nan 0.000 0.484 108 T N 2.358 116.729 114.554 -0.304 0.000 2.812 108 T HA 0.053 4.403 4.350 -0.000 0.000 0.264 108 T C 1.624 176.080 174.700 -0.407 0.000 1.042 108 T CA 0.737 62.670 62.100 -0.277 0.000 1.140 108 T CB -0.269 68.503 68.868 -0.161 0.000 0.870 108 T HN 0.125 nan 8.240 nan 0.000 0.445 109 L N 1.322 122.277 121.223 -0.447 0.000 2.131 109 L HA 0.076 4.416 4.340 -0.000 0.000 0.210 109 L C 2.708 179.168 176.870 -0.684 0.000 1.092 109 L CA 1.246 55.787 54.840 -0.499 0.000 0.759 109 L CB -1.239 40.645 42.059 -0.291 0.000 0.903 109 L HN 0.233 nan 8.230 nan 0.000 0.435 110 A N -1.346 120.893 122.820 -0.969 0.000 1.969 110 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 110 A C 2.393 179.692 177.584 -0.475 0.000 1.169 110 A CA 1.578 53.075 52.037 -0.899 0.000 0.635 110 A CB -0.691 17.830 19.000 -0.799 0.000 0.810 110 A HN 0.209 nan 8.150 nan 0.000 0.445 111 V N -0.437 119.184 119.914 -0.487 0.000 2.307 111 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 111 V C 2.277 178.046 176.094 -0.541 0.000 1.045 111 V CA 1.990 63.984 62.300 -0.510 0.000 1.024 111 V CB -0.869 30.556 31.823 -0.664 0.000 0.651 111 V HN 0.677 nan 8.190 nan 0.000 0.449 112 H N -0.946 117.934 119.070 -0.316 0.000 2.547 112 H HA 0.309 4.865 4.556 -0.000 0.000 0.272 112 H C 0.779 176.024 175.328 -0.139 0.000 0.971 112 H CA 0.626 56.531 56.048 -0.237 0.000 1.245 112 H CB 0.542 30.089 29.762 -0.358 0.000 1.440 112 H HN 0.320 nan 8.280 nan 0.000 0.540 113 L N 2.547 123.735 121.223 -0.058 0.000 2.783 113 L HA 0.201 4.541 4.340 -0.000 0.000 0.265 113 L C -1.713 175.172 176.870 0.025 0.000 1.398 113 L CA -1.122 53.727 54.840 0.015 0.000 0.802 113 L CB 1.475 43.573 42.059 0.065 0.000 1.126 113 L HN -0.081 nan 8.230 nan 0.000 0.529 114 P HA -0.164 nan 4.420 nan 0.000 0.219 114 P C 0.644 177.991 177.300 0.078 0.000 1.146 114 P CA 1.353 64.464 63.100 0.019 0.000 0.808 114 P CB 0.359 32.045 31.700 -0.024 0.000 0.779 115 N N -0.479 118.260 118.700 0.065 0.000 2.373 115 N HA -0.015 4.725 4.740 -0.000 0.000 0.181 115 N C 1.026 176.585 175.510 0.082 0.000 1.082 115 N CA 0.593 53.682 53.050 0.065 0.000 0.885 115 N CB 0.066 38.579 38.487 0.043 0.000 0.977 115 N HN 0.233 nan 8.380 nan 0.000 0.462 116 D N -0.630 119.836 120.400 0.110 0.000 2.392 116 D HA 0.005 4.645 4.640 -0.000 0.000 0.206 116 D C -0.093 176.305 176.300 0.163 0.000 1.046 116 D CA -0.081 53.987 54.000 0.115 0.000 0.865 116 D CB 0.195 41.061 40.800 0.110 0.000 0.969 116 D HN 0.050 nan 8.370 nan 0.000 0.509 117 F N 3.397 123.356 119.950 0.015 0.000 2.666 117 F HA 0.070 4.597 4.527 -0.000 0.000 0.362 117 F C 0.898 176.723 175.800 0.043 0.000 1.190 117 F CA -0.503 57.507 58.000 0.017 0.000 1.328 117 F CB -0.584 38.399 39.000 -0.028 0.000 1.682 117 F HN -0.280 nan 8.300 nan 0.000 0.623 118 T N 0.404 114.930 114.554 -0.047 0.000 2.828 118 T HA 0.229 4.579 4.350 -0.000 0.000 0.290 118 T C -1.529 173.097 174.700 -0.123 0.000 1.019 118 T CA -1.603 60.470 62.100 -0.045 0.000 1.031 118 T CB 1.309 70.166 68.868 -0.019 0.000 1.001 118 T HN 0.093 nan 8.240 nan 0.000 0.531 119 P HA -0.086 nan 4.420 nan 0.000 0.216 119 P C 1.620 178.862 177.300 -0.096 0.000 1.150 119 P CA 1.618 64.681 63.100 -0.062 0.000 0.843 119 P CB -0.269 31.411 31.700 -0.034 0.000 0.787 120 A N -0.852 121.925 122.820 -0.073 0.000 1.873 120 A HA -0.135 4.184 4.320 -0.000 0.000 0.215 120 A C 2.330 179.875 177.584 -0.066 0.000 1.186 120 A CA 1.680 53.680 52.037 -0.061 0.000 0.616 120 A CB -1.595 17.382 19.000 -0.037 0.000 0.823 120 A HN 0.024 nan 8.150 nan 0.000 0.442 121 V N -0.246 119.617 119.914 -0.085 0.000 2.427 121 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 121 V C 2.406 178.422 176.094 -0.130 0.000 1.051 121 V CA 2.250 64.500 62.300 -0.083 0.000 1.048 121 V CB -1.067 30.710 31.823 -0.076 0.000 0.666 121 V HN 0.860 nan 8.190 nan 0.000 0.456 122 H N 0.295 119.089 119.070 -0.461 0.000 2.319 122 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 122 H C 2.244 177.466 175.328 -0.178 0.000 1.092 122 H CA 1.473 57.181 56.048 -0.566 0.000 1.302 122 H CB 0.095 29.462 29.762 -0.659 0.000 1.373 122 H HN 0.419 nan 8.280 nan 0.000 0.497 123 A N 0.033 122.813 122.820 -0.067 0.000 1.933 123 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 123 A C 2.570 180.167 177.584 0.022 0.000 1.175 123 A CA 1.653 53.646 52.037 -0.073 0.000 0.628 123 A CB -0.620 18.318 19.000 -0.104 0.000 0.814 123 A HN 0.489 nan 8.150 nan 0.000 0.444 124 S N -0.482 115.236 115.700 0.030 0.000 2.355 124 S HA -0.066 4.403 4.470 -0.000 0.000 0.222 124 S C 1.697 176.377 174.600 0.133 0.000 1.031 124 S CA 1.166 59.401 58.200 0.059 0.000 0.993 124 S CB -0.321 62.898 63.200 0.031 0.000 0.859 124 S HN 0.356 nan 8.310 nan 0.000 0.453 125 L N 1.955 123.274 121.223 0.160 0.000 2.265 125 L HA -0.055 4.284 4.340 -0.000 0.000 0.215 125 L C 1.840 178.900 176.870 0.317 0.000 1.117 125 L CA 1.484 56.490 54.840 0.277 0.000 0.782 125 L CB -0.899 41.334 42.059 0.289 0.000 0.914 125 L HN 0.270 nan 8.230 nan 0.000 0.441 126 D N -1.040 119.506 120.400 0.245 0.000 2.137 126 D HA -0.142 4.498 4.640 -0.000 0.000 0.202 126 D C 2.091 178.474 176.300 0.139 0.000 0.970 126 D CA 1.113 55.236 54.000 0.206 0.000 0.837 126 D CB 0.224 41.139 40.800 0.192 0.000 0.981 126 D HN 0.180 nan 8.370 nan 0.000 0.475 127 K N -0.499 119.977 120.400 0.127 0.000 2.025 127 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 127 K C 2.076 178.741 176.600 0.109 0.000 1.049 127 K CA 0.978 57.319 56.287 0.090 0.000 0.933 127 K CB -0.432 32.114 32.500 0.077 0.000 0.714 127 K HN 0.192 nan 8.250 nan 0.000 0.438 128 F N 2.364 122.322 119.950 0.014 0.000 2.065 128 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 128 F C 1.776 177.568 175.800 -0.014 0.000 1.112 128 F CA 1.494 59.489 58.000 -0.009 0.000 1.212 128 F CB -0.521 38.472 39.000 -0.012 0.000 0.975 128 F HN -0.105 nan 8.300 nan 0.000 0.476 129 L N -0.459 120.615 121.223 -0.249 0.000 2.131 129 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 129 L C 2.567 179.311 176.870 -0.211 0.000 1.092 129 L CA 1.419 56.055 54.840 -0.340 0.000 0.759 129 L CB -0.847 41.178 42.059 -0.056 0.000 0.903 129 L HN 0.175 nan 8.230 nan 0.000 0.435 130 S N -0.825 114.814 115.700 -0.103 0.000 2.368 130 S HA -0.145 4.325 4.470 -0.000 0.000 0.224 130 S C 2.187 176.712 174.600 -0.125 0.000 1.029 130 S CA 1.431 59.583 58.200 -0.079 0.000 0.988 130 S CB -0.040 63.143 63.200 -0.028 0.000 0.838 130 S HN 0.365 nan 8.310 nan 0.000 0.462 131 S N 1.181 116.804 115.700 -0.128 0.000 2.368 131 S HA -0.061 4.408 4.470 -0.000 0.000 0.225 131 S C 1.980 176.468 174.600 -0.187 0.000 1.030 131 S CA 1.004 59.130 58.200 -0.122 0.000 0.999 131 S CB -0.360 62.800 63.200 -0.068 0.000 0.844 131 S HN 0.317 nan 8.310 nan 0.000 0.459 132 V N 1.560 121.293 119.914 -0.302 0.000 2.427 132 V HA -0.119 4.001 4.120 -0.000 0.000 0.248 132 V C 2.364 178.279 176.094 -0.298 0.000 1.051 132 V CA 1.669 63.778 62.300 -0.319 0.000 1.048 132 V CB -0.785 30.752 31.823 -0.476 0.000 0.666 132 V HN 0.419 nan 8.190 nan 0.000 0.456 133 S N -0.470 115.052 115.700 -0.296 0.000 2.368 133 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 133 S C 2.108 176.413 174.600 -0.493 0.000 1.029 133 S CA 1.898 59.830 58.200 -0.446 0.000 0.988 133 S CB -0.371 62.689 63.200 -0.234 0.000 0.838 133 S HN 0.643 nan 8.310 nan 0.000 0.462 134 T N 2.014 116.400 114.554 -0.280 0.000 2.746 134 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 134 T C 1.913 176.506 174.700 -0.178 0.000 1.039 134 T CA 1.114 63.093 62.100 -0.202 0.000 1.142 134 T CB -0.333 68.467 68.868 -0.113 0.000 0.866 134 T HN 0.160 nan 8.240 nan 0.000 0.444 135 V N 1.472 121.297 119.914 -0.149 0.000 2.307 135 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 135 V C 2.428 178.442 176.094 -0.133 0.000 1.045 135 V CA 1.432 63.705 62.300 -0.046 0.000 1.024 135 V CB -0.549 31.265 31.823 -0.015 0.000 0.651 135 V HN 0.461 nan 8.190 nan 0.000 0.449 136 L N 0.538 121.588 121.223 -0.288 0.000 2.275 136 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 136 L C 2.397 179.051 176.870 -0.361 0.000 1.119 136 L CA 1.850 56.486 54.840 -0.340 0.000 0.790 136 L CB -0.802 40.968 42.059 -0.480 0.000 0.919 136 L HN 0.589 nan 8.230 nan 0.000 0.443 137 T N -5.346 108.935 114.554 -0.455 0.000 3.060 137 T HA 0.053 4.403 4.350 -0.000 0.000 0.249 137 T C 0.981 175.566 174.700 -0.190 0.000 1.079 137 T CA -0.122 61.785 62.100 -0.322 0.000 1.013 137 T CB 0.255 68.893 68.868 -0.383 0.000 0.975 137 T HN 0.078 nan 8.240 nan 0.000 0.518 138 S N 1.079 116.662 115.700 -0.194 0.000 2.600 138 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 138 S C 0.065 174.499 174.600 -0.277 0.000 1.325 138 S CA -0.536 57.572 58.200 -0.153 0.000 1.002 138 S CB 0.761 63.950 63.200 -0.018 0.000 0.921 138 S HN 0.496 nan 8.310 nan 0.000 0.554 139 K N 2.354 122.617 120.400 -0.228 0.000 3.301 139 K HA 0.189 4.509 4.320 -0.000 0.000 0.170 139 K C -1.159 175.339 176.600 -0.170 0.000 1.061 139 K CA -0.415 55.726 56.287 -0.243 0.000 0.807 139 K CB -0.041 32.406 32.500 -0.087 0.000 0.889 139 K HN 0.737 nan 8.250 nan 0.000 0.564 140 Y N -0.053 120.231 120.300 -0.028 0.000 3.103 140 Y HA 0.416 4.966 4.550 -0.000 0.000 0.389 140 Y C -0.114 175.766 175.900 -0.033 0.000 1.082 140 Y CA -0.885 57.197 58.100 -0.029 0.000 1.987 140 Y CB -0.351 38.090 38.460 -0.032 0.000 2.096 140 Y HN 0.215 nan 8.280 nan 0.000 0.423 141 R N 0.000 120.539 120.500 0.065 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.120 56.100 0.033 0.000 0.921 141 R CB 0.000 30.322 30.300 0.036 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535