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 1rq4_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA 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 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 1 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 2 L N 3.535 124.772 121.223 0.023 0.000 2.367 2 L HA 0.508 4.853 4.340 0.009 0.000 0.275 2 L C 0.888 177.769 176.870 0.019 0.000 1.129 2 L CA 0.225 55.086 54.840 0.035 0.000 0.839 2 L CB 1.444 43.542 42.059 0.065 0.000 1.133 2 L HN 0.907 nan 8.230 nan 0.000 0.453 3 S N 2.801 118.509 115.700 0.013 0.000 2.669 3 S HA 0.404 4.879 4.470 0.009 0.000 0.270 3 S C -1.934 172.667 174.600 0.002 0.000 1.225 3 S CA -1.275 56.928 58.200 0.005 0.000 0.991 3 S CB 1.352 64.552 63.200 0.001 0.000 0.987 3 S HN 0.370 nan 8.310 nan 0.000 0.552 4 P HA -0.022 nan 4.420 nan 0.000 0.216 4 P C 1.504 178.799 177.300 -0.008 0.000 1.150 4 P CA 1.873 64.970 63.100 -0.005 0.000 0.837 4 P CB -0.260 31.436 31.700 -0.006 0.000 0.786 5 A N -0.334 122.482 122.820 -0.007 0.000 1.972 5 A HA -0.204 4.121 4.320 0.009 0.000 0.219 5 A C 1.977 179.554 177.584 -0.011 0.000 1.169 5 A CA 1.838 53.870 52.037 -0.009 0.000 0.635 5 A CB -1.219 17.776 19.000 -0.008 0.000 0.810 5 A HN 0.098 nan 8.150 nan 0.000 0.446 6 D N -0.082 120.314 120.400 -0.007 0.000 2.123 6 D HA -0.095 4.550 4.640 0.009 0.000 0.200 6 D C 1.919 178.203 176.300 -0.026 0.000 0.976 6 D CA 1.293 55.290 54.000 -0.005 0.000 0.831 6 D CB -0.224 40.587 40.800 0.018 0.000 0.974 6 D HN 0.491 nan 8.370 nan 0.000 0.469 7 K N 0.254 120.639 120.400 -0.025 0.000 2.026 7 K HA -0.077 4.249 4.320 0.009 0.000 0.208 7 K C 2.213 178.778 176.600 -0.059 0.000 1.048 7 K CA 1.239 57.496 56.287 -0.050 0.000 0.929 7 K CB -0.259 32.224 32.500 -0.028 0.000 0.713 7 K HN 0.017 nan 8.250 nan 0.000 0.439 8 T N 1.630 116.163 114.554 -0.035 0.000 2.652 8 T HA -0.139 4.216 4.350 0.009 0.000 0.267 8 T C 1.615 176.298 174.700 -0.028 0.000 1.039 8 T CA 1.553 63.637 62.100 -0.027 0.000 1.153 8 T CB -0.354 68.504 68.868 -0.016 0.000 0.863 8 T HN 0.200 nan 8.240 nan 0.000 0.428 9 N N 0.786 119.469 118.700 -0.028 0.000 2.104 9 N HA -0.077 4.668 4.740 0.009 0.000 0.190 9 N C 1.892 177.385 175.510 -0.030 0.000 1.024 9 N CA 0.797 53.833 53.050 -0.022 0.000 0.853 9 N CB -0.658 37.816 38.487 -0.021 0.000 1.008 9 N HN 0.224 nan 8.380 nan 0.000 0.424 10 V N 1.317 121.179 119.914 -0.086 0.000 2.591 10 V HA -0.104 4.021 4.120 0.009 0.000 0.249 10 V C 2.113 178.154 176.094 -0.088 0.000 1.053 10 V CA 1.234 63.437 62.300 -0.162 0.000 1.068 10 V CB -0.231 31.308 31.823 -0.473 0.000 0.689 10 V HN 0.285 nan 8.190 nan 0.000 0.462 11 K N 0.394 120.752 120.400 -0.069 0.000 2.057 11 K HA -0.066 4.259 4.320 0.009 0.000 0.206 11 K C 2.343 178.978 176.600 0.058 0.000 1.050 11 K CA 1.342 57.631 56.287 0.003 0.000 0.935 11 K CB -0.381 32.110 32.500 -0.016 0.000 0.715 11 K HN 0.446 nan 8.250 nan 0.000 0.439 12 A N 1.960 124.799 122.820 0.032 0.000 1.841 12 A HA -0.200 4.125 4.320 0.009 0.000 0.216 12 A C 2.458 180.082 177.584 0.068 0.000 1.199 12 A CA 2.201 54.262 52.037 0.040 0.000 0.621 12 A CB -1.046 17.969 19.000 0.025 0.000 0.835 12 A HN 0.334 nan 8.150 nan 0.000 0.445 13 A N -1.759 121.111 122.820 0.084 0.000 1.873 13 A HA -0.256 4.070 4.320 0.009 0.000 0.218 13 A C 2.184 179.863 177.584 0.158 0.000 1.193 13 A CA 1.626 53.737 52.037 0.123 0.000 0.629 13 A CB -1.065 18.024 19.000 0.149 0.000 0.826 13 A HN 0.853 nan 8.150 nan 0.000 0.447 14 W N 0.664 121.959 121.300 -0.008 0.000 2.425 14 W HA -0.094 4.572 4.660 0.011 0.000 0.277 14 W C 2.084 178.608 176.519 0.008 0.000 1.231 14 W CA 1.157 58.504 57.345 0.005 0.000 1.248 14 W CB -0.322 29.114 29.460 -0.040 0.000 1.117 14 W HN 0.418 nan 8.180 nan 0.000 0.568 15 G N 1.159 110.015 108.800 0.094 0.000 2.440 15 G HA2 -0.294 3.671 3.960 0.009 0.000 0.218 15 G HA3 -0.294 3.671 3.960 0.009 0.000 0.218 15 G C 1.654 176.518 174.900 -0.059 0.000 1.154 15 G CA 0.891 46.001 45.100 0.017 0.000 0.767 15 G HN 0.104 nan 8.290 nan 0.000 0.552 16 K N 0.244 120.618 120.400 -0.044 0.000 1.985 16 K HA -0.029 4.296 4.320 0.009 0.000 0.210 16 K C 2.627 179.166 176.600 -0.101 0.000 1.047 16 K CA 1.033 57.298 56.287 -0.037 0.000 0.932 16 K CB -1.091 31.419 32.500 0.017 0.000 0.716 16 K HN 0.202 nan 8.250 nan 0.000 0.439 17 V N 1.014 120.820 119.914 -0.181 0.000 2.265 17 V HA -0.365 3.760 4.120 0.009 0.000 0.259 17 V C 1.952 177.815 176.094 -0.385 0.000 1.084 17 V CA 2.233 64.318 62.300 -0.359 0.000 1.076 17 V CB -1.666 29.689 31.823 -0.779 0.000 0.680 17 V HN 0.715 nan 8.190 nan 0.000 0.452 18 G N -0.264 108.311 108.800 -0.375 0.000 2.661 18 G HA2 -0.342 3.623 3.960 0.009 0.000 0.327 18 G HA3 -0.342 3.623 3.960 0.009 0.000 0.327 18 G C 1.127 175.839 174.900 -0.314 0.000 1.320 18 G CA 1.305 46.243 45.100 -0.271 0.000 0.997 18 G HN 1.463 nan 8.290 nan 0.000 0.543 19 A N -1.425 121.201 122.820 -0.322 0.000 2.131 19 A HA -0.027 4.299 4.320 0.009 0.000 0.220 19 A C 1.783 179.095 177.584 -0.453 0.000 1.158 19 A CA 2.181 54.003 52.037 -0.358 0.000 0.665 19 A CB -0.537 18.235 19.000 -0.380 0.000 0.795 19 A HN 0.724 nan 8.150 nan 0.000 0.460 20 H N -0.769 118.036 119.070 -0.441 0.000 2.536 20 H HA 0.325 4.887 4.556 0.009 0.000 0.276 20 H C 2.132 176.969 175.328 -0.819 0.000 1.019 20 H CA 0.512 56.153 56.048 -0.678 0.000 1.159 20 H CB -0.255 28.887 29.762 -1.032 0.000 1.373 20 H HN 0.565 nan 8.280 nan 0.000 0.584 21 A N 0.757 123.303 122.820 -0.456 0.000 1.883 21 A HA -0.131 4.194 4.320 0.009 0.000 0.217 21 A C 2.782 180.303 177.584 -0.104 0.000 1.186 21 A CA 1.625 53.471 52.037 -0.317 0.000 0.624 21 A CB -1.058 17.867 19.000 -0.126 0.000 0.822 21 A HN 0.458 nan 8.150 nan 0.000 0.444 22 G N -0.477 108.279 108.800 -0.074 0.000 2.440 22 G HA2 -0.231 3.735 3.960 0.009 0.000 0.218 22 G HA3 -0.231 3.735 3.960 0.009 0.000 0.218 22 G C 1.432 176.347 174.900 0.024 0.000 1.154 22 G CA 1.097 46.197 45.100 -0.000 0.000 0.767 22 G HN 0.688 nan 8.290 nan 0.000 0.552 23 E N -0.501 119.691 120.200 -0.012 0.000 2.072 23 E HA -0.080 4.276 4.350 0.009 0.000 0.190 23 E C 2.280 178.993 176.600 0.188 0.000 0.982 23 E CA 0.760 57.200 56.400 0.065 0.000 0.803 23 E CB -0.186 29.544 29.700 0.051 0.000 0.755 23 E HN 0.466 nan 8.360 nan 0.000 0.453 24 Y N 0.777 121.033 120.300 -0.072 0.000 2.242 24 Y HA -0.048 4.507 4.550 0.009 0.000 0.291 24 Y C 2.547 178.467 175.900 0.033 0.000 1.137 24 Y CA 0.925 58.990 58.100 -0.057 0.000 1.181 24 Y CB -1.307 37.090 38.460 -0.106 0.000 0.989 24 Y HN 0.073 nan 8.280 nan 0.000 0.527 25 G N -0.074 108.856 108.800 0.217 0.000 2.491 25 G HA2 -0.264 3.701 3.960 0.009 0.000 0.218 25 G HA3 -0.264 3.701 3.960 0.009 0.000 0.218 25 G C 1.989 176.969 174.900 0.133 0.000 1.180 25 G CA 1.530 46.736 45.100 0.176 0.000 0.774 25 G HN 0.458 nan 8.290 nan 0.000 0.562 26 A N 0.333 123.230 122.820 0.128 0.000 1.933 26 A HA -0.004 4.322 4.320 0.009 0.000 0.218 26 A C 2.162 179.810 177.584 0.106 0.000 1.175 26 A CA 1.997 54.106 52.037 0.120 0.000 0.628 26 A CB -0.423 18.646 19.000 0.114 0.000 0.814 26 A HN 0.490 nan 8.150 nan 0.000 0.444 27 E N -0.221 120.049 120.200 0.116 0.000 2.077 27 E HA -0.119 4.237 4.350 0.009 0.000 0.193 27 E C 2.179 178.804 176.600 0.040 0.000 0.989 27 E CA 0.910 57.368 56.400 0.095 0.000 0.800 27 E CB -0.213 29.557 29.700 0.117 0.000 0.746 27 E HN 0.557 nan 8.360 nan 0.000 0.452 28 A N 0.949 123.794 122.820 0.042 0.000 1.902 28 A HA -0.154 4.171 4.320 0.009 0.000 0.217 28 A C 2.169 179.701 177.584 -0.085 0.000 1.181 28 A CA 1.020 53.057 52.037 -0.001 0.000 0.623 28 A CB -0.607 18.419 19.000 0.043 0.000 0.818 28 A HN 0.263 nan 8.150 nan 0.000 0.443 29 L N -0.943 120.211 121.223 -0.116 0.000 2.017 29 L HA -0.219 4.126 4.340 0.009 0.000 0.208 29 L C 2.672 179.260 176.870 -0.470 0.000 1.073 29 L CA 1.929 56.540 54.840 -0.381 0.000 0.745 29 L CB -0.541 41.383 42.059 -0.225 0.000 0.894 29 L HN 0.579 nan 8.230 nan 0.000 0.432 30 E N 0.364 120.512 120.200 -0.088 0.000 2.058 30 E HA -0.243 4.113 4.350 0.009 0.000 0.194 30 E C 2.369 178.973 176.600 0.006 0.000 0.997 30 E CA 1.223 57.665 56.400 0.069 0.000 0.801 30 E CB 0.093 29.870 29.700 0.127 0.000 0.746 30 E HN 0.338 nan 8.360 nan 0.000 0.450 31 R N -0.022 120.455 120.500 -0.039 0.000 2.081 31 R HA -0.141 4.204 4.340 0.009 0.000 0.235 31 R C 2.560 178.843 176.300 -0.028 0.000 1.131 31 R CA 1.726 57.800 56.100 -0.042 0.000 0.960 31 R CB -0.371 29.898 30.300 -0.051 0.000 0.856 31 R HN 0.349 nan 8.270 nan 0.000 0.436 32 M N 0.106 119.670 119.600 -0.059 0.000 2.086 32 M HA -0.166 4.319 4.480 0.009 0.000 0.261 32 M C 1.358 177.711 176.300 0.088 0.000 1.067 32 M CA 1.783 57.109 55.300 0.044 0.000 1.116 32 M CB -0.016 32.510 32.600 -0.124 0.000 1.348 32 M HN 0.024 nan 8.290 nan 0.000 0.407 33 F N 0.468 120.456 119.950 0.062 0.000 2.216 33 F HA -0.130 4.402 4.527 0.008 0.000 0.300 33 F C 2.070 177.879 175.800 0.015 0.000 1.085 33 F CA 1.119 59.138 58.000 0.032 0.000 1.326 33 F CB -0.900 38.086 39.000 -0.023 0.000 1.027 33 F HN 0.162 nan 8.300 nan 0.000 0.497 34 L N -1.743 119.572 121.223 0.153 0.000 2.202 34 L HA -0.071 4.274 4.340 0.009 0.000 0.205 34 L C 2.360 179.194 176.870 -0.060 0.000 1.083 34 L CA 0.736 55.602 54.840 0.044 0.000 0.790 34 L CB -0.554 41.509 42.059 0.006 0.000 0.942 34 L HN -0.020 nan 8.230 nan 0.000 0.452 35 S N -0.524 115.077 115.700 -0.164 0.000 2.395 35 S HA 0.030 4.505 4.470 0.009 0.000 0.225 35 S C 0.300 174.487 174.600 -0.689 0.000 1.027 35 S CA 0.894 58.788 58.200 -0.511 0.000 0.965 35 S CB 0.053 62.784 63.200 -0.782 0.000 0.812 35 S HN 0.187 nan 8.310 nan 0.000 0.482 36 F N 0.765 120.762 119.950 0.079 0.000 2.622 36 F HA 0.394 4.927 4.527 0.009 0.000 0.338 36 F C -2.264 173.608 175.800 0.119 0.000 1.334 36 F CA -2.435 55.617 58.000 0.086 0.000 1.179 36 F CB 1.037 40.086 39.000 0.082 0.000 1.471 36 F HN -0.046 nan 8.300 nan 0.000 0.576 37 P HA -0.192 nan 4.420 nan 0.000 0.218 37 P C 1.783 179.195 177.300 0.187 0.000 1.146 37 P CA 1.717 64.923 63.100 0.177 0.000 0.813 37 P CB -0.214 31.546 31.700 0.099 0.000 0.778 38 T N -3.406 111.263 114.554 0.192 0.000 2.929 38 T HA -0.166 4.190 4.350 0.009 0.000 0.271 38 T C 1.650 176.485 174.700 0.225 0.000 1.085 38 T CA 1.925 64.122 62.100 0.161 0.000 1.125 38 T CB -1.849 67.105 68.868 0.143 0.000 0.874 38 T HN 0.266 nan 8.240 nan 0.000 0.494 39 T N 0.040 114.788 114.554 0.324 0.000 2.977 39 T HA 0.015 4.370 4.350 0.009 0.000 0.271 39 T C 1.771 176.805 174.700 0.557 0.000 1.105 39 T CA 0.752 63.128 62.100 0.460 0.000 1.116 39 T CB -0.459 68.658 68.868 0.416 0.000 0.878 39 T HN 0.458 nan 8.240 nan 0.000 0.509 40 K N 1.230 121.849 120.400 0.364 0.000 2.288 40 K HA -0.040 4.285 4.320 0.009 0.000 0.201 40 K C 2.607 179.288 176.600 0.135 0.000 1.048 40 K CA 1.470 57.875 56.287 0.196 0.000 0.956 40 K CB -0.399 32.107 32.500 0.010 0.000 0.746 40 K HN 0.679 nan 8.250 nan 0.000 0.461 41 T N -1.548 113.033 114.554 0.044 0.000 2.929 41 T HA -0.165 4.191 4.350 0.009 0.000 0.271 41 T C 1.446 176.010 174.700 -0.228 0.000 1.085 41 T CA 0.953 62.972 62.100 -0.135 0.000 1.125 41 T CB -0.332 68.365 68.868 -0.285 0.000 0.874 41 T HN 0.167 nan 8.240 nan 0.000 0.494 42 Y N 0.122 120.432 120.300 0.017 0.000 2.490 42 Y HA 0.417 4.973 4.550 0.010 0.000 0.281 42 Y C 0.387 175.937 175.900 -0.584 0.000 1.174 42 Y CA -0.897 57.057 58.100 -0.245 0.000 1.295 42 Y CB -0.015 38.258 38.460 -0.310 0.000 1.062 42 Y HN 0.253 nan 8.280 nan 0.000 0.522 43 F N -0.181 119.691 119.950 -0.129 0.000 2.619 43 F HA 0.321 4.853 4.527 0.009 0.000 0.382 43 F C -1.765 173.816 175.800 -0.365 0.000 1.466 43 F CA -1.928 55.786 58.000 -0.477 0.000 1.137 43 F CB 0.634 39.249 39.000 -0.640 0.000 1.205 43 F HN -0.135 nan 8.300 nan 0.000 0.525 44 P HA -0.203 nan 4.420 nan 0.000 0.220 44 P C 1.284 178.643 177.300 0.099 0.000 1.148 44 P CA 1.702 64.827 63.100 0.043 0.000 0.803 44 P CB -0.121 31.619 31.700 0.066 0.000 0.782 45 H N -2.811 116.307 119.070 0.080 0.000 2.548 45 H HA 0.133 4.695 4.556 0.009 0.000 0.268 45 H C 0.321 175.845 175.328 0.326 0.000 0.975 45 H CA -0.244 55.903 56.048 0.166 0.000 1.195 45 H CB -0.803 29.057 29.762 0.164 0.000 1.397 45 H HN 0.016 nan 8.280 nan 0.000 0.572 46 F N 2.435 122.219 119.950 -0.277 0.000 2.379 46 F HA 0.199 4.730 4.527 0.008 0.000 0.332 46 F C 0.739 176.460 175.800 -0.131 0.000 1.096 46 F CA -1.652 56.234 58.000 -0.191 0.000 1.105 46 F CB 0.937 39.796 39.000 -0.234 0.000 1.189 46 F HN 0.003 nan 8.300 nan 0.000 0.515 47 D N 2.794 123.212 120.400 0.031 0.000 2.348 47 D HA 0.159 4.805 4.640 0.009 0.000 0.253 47 D C 0.168 176.455 176.300 -0.023 0.000 1.161 47 D CA 0.207 54.200 54.000 -0.012 0.000 0.876 47 D CB 0.654 41.433 40.800 -0.036 0.000 1.160 47 D HN 0.502 nan 8.370 nan 0.000 0.459 48 L N 2.653 123.840 121.223 -0.060 0.000 2.910 48 L HA 0.123 4.469 4.340 0.009 0.000 0.252 48 L C 0.797 177.652 176.870 -0.024 0.000 1.195 48 L CA -0.372 54.402 54.840 -0.109 0.000 1.003 48 L CB 0.036 41.895 42.059 -0.333 0.000 1.328 48 L HN 0.249 nan 8.230 nan 0.000 0.540 49 S N -1.740 113.961 115.700 0.002 0.000 2.589 49 S HA 0.056 4.531 4.470 0.009 0.000 0.265 49 S C 0.071 174.727 174.600 0.093 0.000 1.342 49 S CA -0.495 57.731 58.200 0.042 0.000 1.005 49 S CB 0.549 63.765 63.200 0.027 0.000 0.909 49 S HN 0.263 nan 8.310 nan 0.000 0.555 50 H N 0.566 119.646 119.070 0.017 0.000 3.034 50 H HA 0.357 4.918 4.556 0.009 0.000 0.324 50 H C 1.579 176.922 175.328 0.024 0.000 1.015 50 H CA 1.027 57.091 56.048 0.027 0.000 1.429 50 H CB -0.437 29.337 29.762 0.021 0.000 1.429 50 H HN 1.075 nan 8.280 nan 0.000 0.585 51 G N 3.566 112.180 108.800 -0.310 0.000 2.175 51 G HA2 -0.320 3.646 3.960 0.009 0.000 0.265 51 G HA3 -0.320 3.646 3.960 0.009 0.000 0.265 51 G C 0.499 175.310 174.900 -0.149 0.000 0.979 51 G CA 0.788 45.678 45.100 -0.350 0.000 0.663 51 G HN 1.081 nan 8.290 nan 0.000 0.533 52 S N -0.489 115.163 115.700 -0.079 0.000 2.600 52 S HA 0.696 5.172 4.470 0.009 0.000 0.265 52 S C 1.770 176.339 174.600 -0.052 0.000 1.325 52 S CA 0.469 58.633 58.200 -0.059 0.000 1.002 52 S CB 1.700 64.873 63.200 -0.045 0.000 0.921 52 S HN 1.648 nan 8.310 nan 0.000 0.554 53 A N 1.133 123.915 122.820 -0.064 0.000 1.898 53 A HA -0.089 4.236 4.320 0.009 0.000 0.216 53 A C 2.341 179.869 177.584 -0.093 0.000 1.181 53 A CA 1.515 53.514 52.037 -0.063 0.000 0.620 53 A CB -1.118 17.846 19.000 -0.060 0.000 0.819 53 A HN 0.927 nan 8.150 nan 0.000 0.442 54 Q N -0.426 119.261 119.800 -0.189 0.000 2.045 54 Q HA -0.175 4.171 4.340 0.009 0.000 0.206 54 Q C 2.170 178.050 176.000 -0.200 0.000 0.991 54 Q CA 2.020 57.578 55.803 -0.408 0.000 0.851 54 Q CB -0.467 27.763 28.738 -0.847 0.000 0.911 54 Q HN 0.502 nan 8.270 nan 0.000 0.418 55 V N 1.247 121.144 119.914 -0.030 0.000 2.343 55 V HA -0.285 3.841 4.120 0.009 0.000 0.247 55 V C 2.132 178.318 176.094 0.153 0.000 1.051 55 V CA 1.797 64.201 62.300 0.172 0.000 1.036 55 V CB -0.547 31.390 31.823 0.190 0.000 0.654 55 V HN 0.315 nan 8.190 nan 0.000 0.451 56 K N 0.283 120.727 120.400 0.073 0.000 2.001 56 K HA -0.198 4.128 4.320 0.009 0.000 0.214 56 K C 2.290 178.940 176.600 0.084 0.000 1.050 56 K CA 1.844 58.169 56.287 0.063 0.000 0.934 56 K CB -0.885 31.627 32.500 0.020 0.000 0.718 56 K HN 0.556 nan 8.250 nan 0.000 0.443 57 G N 0.143 108.984 108.800 0.070 0.000 2.440 57 G HA2 -0.307 3.659 3.960 0.009 0.000 0.218 57 G HA3 -0.307 3.659 3.960 0.009 0.000 0.218 57 G C 1.318 176.313 174.900 0.158 0.000 1.154 57 G CA 1.378 46.530 45.100 0.087 0.000 0.767 57 G HN 0.382 nan 8.290 nan 0.000 0.552 58 H N 0.580 119.737 119.070 0.145 0.000 2.423 58 H HA 0.059 4.620 4.556 0.009 0.000 0.297 58 H C 2.683 178.124 175.328 0.189 0.000 1.075 58 H CA 1.488 57.678 56.048 0.238 0.000 1.342 58 H CB -0.404 29.617 29.762 0.432 0.000 1.395 58 H HN 0.248 nan 8.280 nan 0.000 0.530 59 G N 0.330 109.247 108.800 0.194 0.000 2.442 59 G HA2 -0.319 3.646 3.960 0.009 0.000 0.219 59 G HA3 -0.319 3.646 3.960 0.009 0.000 0.219 59 G C 1.685 176.633 174.900 0.080 0.000 1.141 59 G CA 0.856 46.031 45.100 0.126 0.000 0.763 59 G HN 0.413 nan 8.290 nan 0.000 0.554 60 K N 0.496 120.936 120.400 0.066 0.000 2.103 60 K HA 0.006 4.331 4.320 0.009 0.000 0.204 60 K C 2.437 179.062 176.600 0.041 0.000 1.052 60 K CA 0.894 57.214 56.287 0.055 0.000 0.945 60 K CB -0.140 32.387 32.500 0.045 0.000 0.722 60 K HN 0.199 nan 8.250 nan 0.000 0.443 61 K N 0.317 120.716 120.400 -0.001 0.000 2.097 61 K HA -0.096 4.229 4.320 0.009 0.000 0.206 61 K C 2.020 178.597 176.600 -0.037 0.000 1.049 61 K CA 1.282 57.550 56.287 -0.032 0.000 0.933 61 K CB -0.009 32.438 32.500 -0.088 0.000 0.717 61 K HN -0.014 nan 8.250 nan 0.000 0.442 62 V N 1.446 121.319 119.914 -0.069 0.000 2.270 62 V HA -0.242 3.884 4.120 0.009 0.000 0.245 62 V C 2.404 178.554 176.094 0.094 0.000 1.043 62 V CA 2.027 64.331 62.300 0.006 0.000 1.014 62 V CB -0.711 31.128 31.823 0.026 0.000 0.645 62 V HN 0.347 nan 8.190 nan 0.000 0.447 63 A N 0.019 122.928 122.820 0.148 0.000 1.908 63 A HA -0.296 4.030 4.320 0.009 0.000 0.218 63 A C 1.969 179.701 177.584 0.247 0.000 1.181 63 A CA 2.270 54.474 52.037 0.278 0.000 0.627 63 A CB -0.748 18.414 19.000 0.269 0.000 0.818 63 A HN 0.551 nan 8.150 nan 0.000 0.445 64 D N -0.015 120.475 120.400 0.151 0.000 2.104 64 D HA -0.078 4.567 4.640 0.009 0.000 0.194 64 D C 2.261 178.613 176.300 0.087 0.000 0.994 64 D CA 1.637 55.711 54.000 0.122 0.000 0.830 64 D CB -0.533 40.314 40.800 0.078 0.000 0.959 64 D HN 0.427 nan 8.370 nan 0.000 0.452 65 A N 0.487 123.343 122.820 0.061 0.000 1.908 65 A HA -0.162 4.163 4.320 0.009 0.000 0.218 65 A C 2.382 179.966 177.584 -0.000 0.000 1.181 65 A CA 1.112 53.167 52.037 0.031 0.000 0.627 65 A CB -0.770 18.253 19.000 0.038 0.000 0.818 65 A HN 0.240 nan 8.150 nan 0.000 0.445 66 L N -1.260 119.954 121.223 -0.016 0.000 2.072 66 L HA -0.116 4.229 4.340 0.009 0.000 0.205 66 L C 2.786 179.487 176.870 -0.282 0.000 1.079 66 L CA 1.588 56.332 54.840 -0.159 0.000 0.752 66 L CB -0.834 41.061 42.059 -0.273 0.000 0.906 66 L HN 0.329 nan 8.230 nan 0.000 0.436 67 T N -0.375 114.110 114.554 -0.114 0.000 2.720 67 T HA -0.221 4.134 4.350 0.009 0.000 0.268 67 T C 1.680 176.387 174.700 0.012 0.000 1.037 67 T CA 1.917 64.016 62.100 -0.002 0.000 1.144 67 T CB -0.340 68.715 68.868 0.312 0.000 0.864 67 T HN 0.300 nan 8.240 nan 0.000 0.444 68 N N 1.383 120.112 118.700 0.048 0.000 2.104 68 N HA -0.068 4.677 4.740 0.009 0.000 0.190 68 N C 1.854 177.428 175.510 0.107 0.000 1.024 68 N CA 1.600 54.701 53.050 0.084 0.000 0.853 68 N CB -0.445 38.054 38.487 0.020 0.000 1.008 68 N HN 0.364 nan 8.380 nan 0.000 0.424 69 A N -0.200 122.645 122.820 0.042 0.000 1.930 69 A HA -0.018 4.307 4.320 0.009 0.000 0.217 69 A C 2.405 180.077 177.584 0.147 0.000 1.175 69 A CA 1.395 53.490 52.037 0.097 0.000 0.627 69 A CB -0.741 18.298 19.000 0.065 0.000 0.815 69 A HN 0.186 nan 8.150 nan 0.000 0.443 70 V N -0.204 119.712 119.914 0.003 0.000 2.343 70 V HA -0.228 3.898 4.120 0.009 0.000 0.247 70 V C 2.977 179.043 176.094 -0.047 0.000 1.051 70 V CA 1.906 64.121 62.300 -0.143 0.000 1.036 70 V CB -1.064 30.549 31.823 -0.351 0.000 0.654 70 V HN 0.592 nan 8.190 nan 0.000 0.451 71 A N -1.117 121.713 122.820 0.017 0.000 2.066 71 A HA -0.134 4.191 4.320 0.009 0.000 0.218 71 A C 1.467 178.965 177.584 -0.143 0.000 1.157 71 A CA 1.180 53.203 52.037 -0.024 0.000 0.670 71 A CB -0.525 18.491 19.000 0.027 0.000 0.804 71 A HN 0.720 nan 8.150 nan 0.000 0.453 72 H N -1.778 117.295 119.070 0.004 0.000 2.490 72 H HA 0.321 4.884 4.556 0.012 0.000 0.285 72 H C 1.120 176.461 175.328 0.022 0.000 1.127 72 H CA 0.003 56.058 56.048 0.010 0.000 0.993 72 H CB 0.473 30.241 29.762 0.009 0.000 1.653 72 H HN 0.125 nan 8.280 nan 0.000 0.557 73 V N 0.136 120.098 119.914 0.081 0.000 2.594 73 V HA -0.194 3.931 4.120 0.009 0.000 0.253 73 V C 1.164 177.300 176.094 0.070 0.000 1.069 73 V CA 1.980 64.336 62.300 0.094 0.000 1.082 73 V CB 0.085 31.934 31.823 0.044 0.000 0.680 73 V HN 0.575 nan 8.190 nan 0.000 0.469 74 D N -0.527 119.897 120.400 0.040 0.000 2.349 74 D HA -0.007 4.638 4.640 0.009 0.000 0.224 74 D C 0.543 176.865 176.300 0.037 0.000 1.029 74 D CA 0.759 54.776 54.000 0.028 0.000 0.879 74 D CB 0.281 41.087 40.800 0.010 0.000 0.906 74 D HN 0.511 nan 8.370 nan 0.000 0.528 75 D N -0.479 119.958 120.400 0.062 0.000 2.865 75 D HA 0.157 4.802 4.640 0.009 0.000 0.347 75 D C 1.428 177.764 176.300 0.061 0.000 1.498 75 D CA -0.125 53.913 54.000 0.063 0.000 0.787 75 D CB 0.127 40.984 40.800 0.094 0.000 1.190 75 D HN -0.178 nan 8.370 nan 0.000 0.445 76 M N 0.167 119.793 119.600 0.043 0.000 2.065 76 M HA -0.059 4.426 4.480 0.009 0.000 0.259 76 M C -0.834 175.454 176.300 -0.021 0.000 1.069 76 M CA 1.940 57.250 55.300 0.016 0.000 1.110 76 M CB -0.883 31.712 32.600 -0.007 0.000 1.328 76 M HN 0.086 nan 8.290 nan 0.000 0.405 77 P HA -0.119 nan 4.420 nan 0.000 0.216 77 P C 0.528 177.810 177.300 -0.031 0.000 1.150 77 P CA 1.403 64.480 63.100 -0.039 0.000 0.843 77 P CB -0.163 31.517 31.700 -0.033 0.000 0.787 78 N N -1.068 117.622 118.700 -0.016 0.000 2.290 78 N HA 0.010 4.756 4.740 0.009 0.000 0.179 78 N C 1.641 177.125 175.510 -0.043 0.000 1.016 78 N CA 1.091 54.131 53.050 -0.017 0.000 0.871 78 N CB -0.905 37.584 38.487 0.003 0.000 0.987 78 N HN -0.004 nan 8.380 nan 0.000 0.431 79 A N -0.119 122.667 122.820 -0.057 0.000 2.066 79 A HA 0.098 4.424 4.320 0.009 0.000 0.218 79 A C 1.529 179.038 177.584 -0.125 0.000 1.157 79 A CA 0.790 52.733 52.037 -0.157 0.000 0.670 79 A CB -0.252 18.617 19.000 -0.218 0.000 0.804 79 A HN 0.230 nan 8.150 nan 0.000 0.453 80 L N 0.037 121.215 121.223 -0.075 0.000 2.728 80 L HA 0.042 4.387 4.340 0.009 0.000 0.238 80 L C 2.326 179.171 176.870 -0.041 0.000 1.143 80 L CA 0.595 55.399 54.840 -0.060 0.000 0.937 80 L CB 0.145 42.162 42.059 -0.071 0.000 1.225 80 L HN 0.496 nan 8.230 nan 0.000 0.507 81 S N 0.816 116.493 115.700 -0.038 0.000 2.365 81 S HA -0.269 4.207 4.470 0.009 0.000 0.225 81 S C 2.149 176.742 174.600 -0.010 0.000 1.039 81 S CA 1.266 59.452 58.200 -0.024 0.000 1.033 81 S CB -0.311 62.879 63.200 -0.017 0.000 0.887 81 S HN 0.373 nan 8.310 nan 0.000 0.447 82 A N 1.440 124.257 122.820 -0.004 0.000 1.969 82 A HA 0.205 4.531 4.320 0.009 0.000 0.218 82 A C 2.346 179.947 177.584 0.029 0.000 1.169 82 A CA 1.215 53.259 52.037 0.011 0.000 0.635 82 A CB -0.742 18.264 19.000 0.011 0.000 0.810 82 A HN 0.558 nan 8.150 nan 0.000 0.445 83 L N -1.025 120.223 121.223 0.041 0.000 2.072 83 L HA -0.118 4.227 4.340 0.009 0.000 0.205 83 L C 2.837 179.808 176.870 0.169 0.000 1.079 83 L CA 1.593 56.502 54.840 0.115 0.000 0.752 83 L CB -0.332 41.793 42.059 0.109 0.000 0.906 83 L HN 0.469 nan 8.230 nan 0.000 0.436 84 S N -0.271 115.463 115.700 0.057 0.000 2.370 84 S HA -0.234 4.242 4.470 0.009 0.000 0.226 84 S C 1.509 176.102 174.600 -0.012 0.000 1.033 84 S CA 1.797 60.008 58.200 0.018 0.000 1.011 84 S CB -0.186 62.988 63.200 -0.044 0.000 0.852 84 S HN 0.445 nan 8.310 nan 0.000 0.457 85 D N 0.816 121.186 120.400 -0.050 0.000 2.104 85 D HA -0.086 4.559 4.640 0.009 0.000 0.194 85 D C 1.871 178.075 176.300 -0.159 0.000 0.994 85 D CA 0.956 54.863 54.000 -0.155 0.000 0.830 85 D CB -0.533 40.253 40.800 -0.024 0.000 0.959 85 D HN 0.351 nan 8.370 nan 0.000 0.452 86 L N 0.430 121.641 121.223 -0.021 0.000 2.083 86 L HA -0.139 4.206 4.340 0.009 0.000 0.209 86 L C 2.040 178.880 176.870 -0.051 0.000 1.083 86 L CA 1.835 56.663 54.840 -0.021 0.000 0.752 86 L CB -0.660 41.395 42.059 -0.006 0.000 0.899 86 L HN 0.175 nan 8.230 nan 0.000 0.433 87 H N -0.670 118.395 119.070 -0.008 0.000 2.357 87 H HA -0.012 4.548 4.556 0.007 0.000 0.301 87 H C 2.053 177.343 175.328 -0.063 0.000 1.082 87 H CA 1.424 57.505 56.048 0.056 0.000 1.342 87 H CB 0.039 29.921 29.762 0.201 0.000 1.389 87 H HN 0.529 nan 8.280 nan 0.000 0.511 88 A N 0.701 123.489 122.820 -0.053 0.000 1.929 88 A HA -0.139 4.186 4.320 0.009 0.000 0.216 88 A C 1.702 179.148 177.584 -0.231 0.000 1.176 88 A CA 1.265 53.118 52.037 -0.307 0.000 0.628 88 A CB -0.210 18.615 19.000 -0.291 0.000 0.816 88 A HN 0.398 nan 8.150 nan 0.000 0.444 89 H N -1.713 117.312 119.070 -0.075 0.000 2.639 89 H HA 0.206 4.764 4.556 0.004 0.000 0.267 89 H C 1.693 176.978 175.328 -0.072 0.000 0.958 89 H CA 1.302 57.307 56.048 -0.071 0.000 1.221 89 H CB 0.340 30.081 29.762 -0.035 0.000 1.446 89 H HN 0.638 nan 8.280 nan 0.000 0.512 90 K N 0.435 120.847 120.400 0.020 0.000 2.353 90 K HA 0.156 4.482 4.320 0.009 0.000 0.206 90 K C 1.643 178.207 176.600 -0.059 0.000 1.191 90 K CA 0.095 56.371 56.287 -0.017 0.000 0.897 90 K CB 0.395 32.884 32.500 -0.018 0.000 1.283 90 K HN -0.014 nan 8.250 nan 0.000 0.477 91 L N 1.036 122.200 121.223 -0.098 0.000 2.044 91 L HA 0.081 4.426 4.340 0.009 0.000 0.205 91 L C 0.489 177.330 176.870 -0.047 0.000 1.075 91 L CA 0.795 55.569 54.840 -0.111 0.000 0.747 91 L CB -0.342 41.576 42.059 -0.234 0.000 0.903 91 L HN 0.227 nan 8.230 nan 0.000 0.435 92 R N -0.420 120.037 120.500 -0.072 0.000 3.333 92 R HA -0.135 4.210 4.340 0.009 0.000 0.256 92 R C -0.630 175.720 176.300 0.084 0.000 1.010 92 R CA -0.199 55.836 56.100 -0.109 0.000 0.680 92 R CB -2.148 28.087 30.300 -0.109 0.000 1.102 92 R HN 0.080 nan 8.270 nan 0.000 0.440 93 V N 1.284 121.273 119.914 0.125 0.000 2.555 93 V HA -0.004 4.121 4.120 0.009 0.000 0.286 93 V C 1.194 177.426 176.094 0.230 0.000 1.044 93 V CA -0.165 62.072 62.300 -0.106 0.000 1.026 93 V CB 1.241 32.845 31.823 -0.365 0.000 0.981 93 V HN 0.235 nan 8.190 nan 0.000 0.480 94 D N 6.621 127.162 120.400 0.235 0.000 2.493 94 D HA 0.010 4.655 4.640 0.009 0.000 0.240 94 D C -1.551 174.903 176.300 0.258 0.000 1.142 94 D CA -1.046 53.125 54.000 0.284 0.000 0.872 94 D CB 1.774 42.729 40.800 0.258 0.000 1.173 94 D HN 0.277 nan 8.370 nan 0.000 0.467 95 P HA -0.164 nan 4.420 nan 0.000 0.218 95 P C 1.432 178.835 177.300 0.172 0.000 1.146 95 P CA 0.594 63.782 63.100 0.147 0.000 0.820 95 P CB 0.281 31.945 31.700 -0.061 0.000 0.778 96 V N -0.699 119.280 119.914 0.108 0.000 2.515 96 V HA -0.238 3.888 4.120 0.009 0.000 0.250 96 V C 1.750 177.858 176.094 0.023 0.000 1.058 96 V CA 1.962 64.292 62.300 0.050 0.000 1.064 96 V CB -1.512 30.329 31.823 0.030 0.000 0.675 96 V HN 0.176 nan 8.190 nan 0.000 0.461 97 N N 0.067 118.779 118.700 0.020 0.000 2.289 97 N HA -0.112 4.633 4.740 0.009 0.000 0.184 97 N C 1.565 176.971 175.510 -0.173 0.000 1.016 97 N CA 1.129 54.115 53.050 -0.107 0.000 0.872 97 N CB -0.331 38.049 38.487 -0.178 0.000 0.973 97 N HN 0.430 nan 8.380 nan 0.000 0.433 98 F N 1.544 121.440 119.950 -0.090 0.000 2.171 98 F HA -0.104 4.428 4.527 0.008 0.000 0.300 98 F C 2.005 177.756 175.800 -0.082 0.000 1.090 98 F CA 1.050 58.994 58.000 -0.092 0.000 1.293 98 F CB -0.120 38.803 39.000 -0.130 0.000 1.013 98 F HN 0.002 nan 8.300 nan 0.000 0.486 99 K N 0.245 120.684 120.400 0.064 0.000 2.097 99 K HA -0.106 4.219 4.320 0.009 0.000 0.205 99 K C 1.996 178.566 176.600 -0.050 0.000 1.050 99 K CA 1.272 57.562 56.287 0.005 0.000 0.938 99 K CB -0.536 31.943 32.500 -0.035 0.000 0.718 99 K HN 0.322 nan 8.250 nan 0.000 0.442 100 L N 0.728 121.848 121.223 -0.172 0.000 2.056 100 L HA -0.167 4.179 4.340 0.009 0.000 0.207 100 L C 2.491 179.320 176.870 -0.069 0.000 1.078 100 L CA 0.608 55.250 54.840 -0.331 0.000 0.749 100 L CB -0.498 41.193 42.059 -0.615 0.000 0.901 100 L HN 0.110 nan 8.230 nan 0.000 0.433 101 L N -0.746 120.444 121.223 -0.056 0.000 2.109 101 L HA -0.101 4.245 4.340 0.009 0.000 0.207 101 L C 2.578 179.480 176.870 0.053 0.000 1.086 101 L CA 1.510 56.344 54.840 -0.010 0.000 0.760 101 L CB -0.377 41.643 42.059 -0.065 0.000 0.910 101 L HN 0.056 nan 8.230 nan 0.000 0.437 102 S N -1.113 114.630 115.700 0.071 0.000 2.359 102 S HA -0.298 4.177 4.470 0.009 0.000 0.224 102 S C 1.962 176.658 174.600 0.159 0.000 1.035 102 S CA 1.602 59.869 58.200 0.111 0.000 1.018 102 S CB -0.605 62.657 63.200 0.103 0.000 0.876 102 S HN 0.785 nan 8.310 nan 0.000 0.448 103 H N 0.258 119.370 119.070 0.070 0.000 2.353 103 H HA -0.047 4.514 4.556 0.009 0.000 0.300 103 H C 2.074 177.467 175.328 0.109 0.000 1.090 103 H CA 1.760 57.871 56.048 0.105 0.000 1.327 103 H CB -0.692 29.135 29.762 0.110 0.000 1.383 103 H HN 0.363 nan 8.280 nan 0.000 0.508 104 C N 0.258 119.574 119.300 0.027 0.000 2.432 104 C HA -0.031 4.435 4.460 0.009 0.000 0.280 104 C C 2.700 177.655 174.990 -0.058 0.000 1.353 104 C CA 0.306 59.288 59.018 -0.060 0.000 1.766 104 C CB -1.000 26.774 27.740 0.056 0.000 1.924 104 C HN 0.576 nan 8.230 nan 0.000 0.509 105 L N 0.297 121.533 121.223 0.021 0.000 2.072 105 L HA -0.037 4.309 4.340 0.009 0.000 0.205 105 L C 2.383 179.285 176.870 0.054 0.000 1.079 105 L CA 1.737 56.624 54.840 0.078 0.000 0.752 105 L CB -1.369 40.785 42.059 0.157 0.000 0.906 105 L HN 0.366 nan 8.230 nan 0.000 0.436 106 L N -1.248 120.003 121.223 0.045 0.000 2.042 106 L HA -0.225 4.121 4.340 0.009 0.000 0.210 106 L C 2.533 179.297 176.870 -0.176 0.000 1.076 106 L CA 0.815 55.684 54.840 0.049 0.000 0.749 106 L CB -0.504 41.627 42.059 0.119 0.000 0.893 106 L HN 0.070 nan 8.230 nan 0.000 0.432 107 V N -0.720 119.032 119.914 -0.271 0.000 2.427 107 V HA -0.265 3.860 4.120 0.009 0.000 0.248 107 V C 2.520 178.425 176.094 -0.315 0.000 1.051 107 V CA 2.232 64.325 62.300 -0.346 0.000 1.048 107 V CB -0.618 30.994 31.823 -0.352 0.000 0.666 107 V HN 0.475 nan 8.190 nan 0.000 0.456 108 T N 0.252 114.679 114.554 -0.211 0.000 2.777 108 T HA -0.083 4.272 4.350 0.009 0.000 0.266 108 T C 1.870 176.427 174.700 -0.239 0.000 1.040 108 T CA 1.352 63.342 62.100 -0.185 0.000 1.141 108 T CB -0.208 68.618 68.868 -0.071 0.000 0.868 108 T HN 0.279 nan 8.240 nan 0.000 0.444 109 L N 0.628 121.747 121.223 -0.173 0.000 2.056 109 L HA -0.027 4.318 4.340 0.009 0.000 0.207 109 L C 3.083 179.780 176.870 -0.288 0.000 1.078 109 L CA 1.142 55.909 54.840 -0.121 0.000 0.749 109 L CB -0.727 41.401 42.059 0.115 0.000 0.901 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 A N 0.205 122.629 122.820 -0.660 0.000 1.940 110 A HA -0.212 4.113 4.320 0.009 0.000 0.219 110 A C 2.497 179.757 177.584 -0.539 0.000 1.176 110 A CA 1.875 53.298 52.037 -1.024 0.000 0.631 110 A CB -0.625 17.547 19.000 -1.379 0.000 0.814 110 A HN 0.426 nan 8.150 nan 0.000 0.446 111 A N -1.682 120.842 122.820 -0.492 0.000 1.930 111 A HA -0.136 4.189 4.320 0.009 0.000 0.217 111 A C 1.976 179.228 177.584 -0.555 0.000 1.175 111 A CA 1.458 53.194 52.037 -0.501 0.000 0.627 111 A CB -0.679 17.981 19.000 -0.566 0.000 0.815 111 A HN 0.664 nan 8.150 nan 0.000 0.443 112 H N -1.595 117.257 119.070 -0.363 0.000 2.563 112 H HA 0.328 4.890 4.556 0.009 0.000 0.264 112 H C -0.136 175.102 175.328 -0.150 0.000 0.957 112 H CA 0.516 56.373 56.048 -0.319 0.000 1.173 112 H CB 0.358 29.724 29.762 -0.660 0.000 1.420 112 H HN 0.295 nan 8.280 nan 0.000 0.551 113 L N 1.470 122.673 121.223 -0.033 0.000 2.625 113 L HA 0.209 4.554 4.340 0.009 0.000 0.255 113 L C -1.980 174.915 176.870 0.042 0.000 1.493 113 L CA -1.250 53.616 54.840 0.043 0.000 0.796 113 L CB 1.879 44.001 42.059 0.106 0.000 1.064 113 L HN -0.117 nan 8.230 nan 0.000 0.516 114 P HA -0.165 nan 4.420 nan 0.000 0.216 114 P C 1.537 178.878 177.300 0.068 0.000 1.150 114 P CA 1.264 64.369 63.100 0.009 0.000 0.837 114 P CB 0.456 32.141 31.700 -0.024 0.000 0.786 115 A N -0.330 122.526 122.820 0.060 0.000 1.930 115 A HA -0.128 4.198 4.320 0.009 0.000 0.215 115 A C 2.003 179.636 177.584 0.082 0.000 1.176 115 A CA 1.349 53.423 52.037 0.062 0.000 0.632 115 A CB -0.945 18.081 19.000 0.043 0.000 0.819 115 A HN 0.076 nan 8.150 nan 0.000 0.445 116 E N -1.210 119.050 120.200 0.100 0.000 2.358 116 E HA 0.063 4.418 4.350 0.009 0.000 0.195 116 E C 0.281 176.963 176.600 0.136 0.000 1.010 116 E CA 0.107 56.569 56.400 0.103 0.000 0.856 116 E CB -0.196 29.566 29.700 0.103 0.000 0.795 116 E HN 0.556 nan 8.360 nan 0.000 0.504 117 F N 2.483 122.443 119.950 0.017 0.000 2.640 117 F HA 0.101 4.633 4.527 0.008 0.000 0.354 117 F C 0.421 176.243 175.800 0.037 0.000 1.213 117 F CA -0.475 57.534 58.000 0.015 0.000 1.314 117 F CB -0.451 38.531 39.000 -0.030 0.000 1.679 117 F HN -0.179 nan 8.300 nan 0.000 0.622 118 T N 0.523 115.051 114.554 -0.043 0.000 2.788 118 T HA 0.244 4.599 4.350 0.009 0.000 0.287 118 T C -1.650 172.978 174.700 -0.121 0.000 1.007 118 T CA -1.512 60.569 62.100 -0.032 0.000 1.005 118 T CB 1.120 69.979 68.868 -0.016 0.000 1.012 118 T HN 0.108 nan 8.240 nan 0.000 0.530 119 P HA 0.048 nan 4.420 nan 0.000 0.218 119 P C 1.541 178.792 177.300 -0.082 0.000 1.149 119 P CA 1.220 64.293 63.100 -0.045 0.000 0.817 119 P CB -0.276 31.416 31.700 -0.014 0.000 0.785 120 A N -0.711 122.070 122.820 -0.064 0.000 1.929 120 A HA -0.100 4.226 4.320 0.009 0.000 0.216 120 A C 2.261 179.804 177.584 -0.067 0.000 1.176 120 A CA 1.454 53.458 52.037 -0.056 0.000 0.628 120 A CB -1.546 17.433 19.000 -0.036 0.000 0.816 120 A HN 0.022 nan 8.150 nan 0.000 0.444 121 V N -0.587 119.269 119.914 -0.096 0.000 2.379 121 V HA -0.254 3.872 4.120 0.009 0.000 0.245 121 V C 2.348 178.343 176.094 -0.165 0.000 1.044 121 V CA 2.110 64.344 62.300 -0.110 0.000 1.036 121 V CB -1.073 30.684 31.823 -0.109 0.000 0.664 121 V HN 0.842 nan 8.190 nan 0.000 0.453 122 H N 0.545 119.314 119.070 -0.501 0.000 2.265 122 H HA -0.247 4.314 4.556 0.009 0.000 0.295 122 H C 2.305 177.519 175.328 -0.190 0.000 1.084 122 H CA 1.743 57.435 56.048 -0.592 0.000 1.261 122 H CB -0.003 29.340 29.762 -0.699 0.000 1.360 122 H HN 0.392 nan 8.280 nan 0.000 0.487 123 A N 0.172 122.960 122.820 -0.053 0.000 1.903 123 A HA -0.245 4.080 4.320 0.009 0.000 0.219 123 A C 2.616 180.212 177.584 0.019 0.000 1.191 123 A CA 2.231 54.237 52.037 -0.053 0.000 0.638 123 A CB -1.006 17.948 19.000 -0.077 0.000 0.823 123 A HN 0.539 nan 8.150 nan 0.000 0.451 124 S N -0.459 115.251 115.700 0.017 0.000 2.368 124 S HA -0.052 4.424 4.470 0.009 0.000 0.224 124 S C 1.838 176.504 174.600 0.111 0.000 1.029 124 S CA 1.346 59.572 58.200 0.044 0.000 0.988 124 S CB -0.420 62.787 63.200 0.011 0.000 0.838 124 S HN 0.497 nan 8.310 nan 0.000 0.462 125 L N 1.049 122.345 121.223 0.122 0.000 2.046 125 L HA -0.164 4.181 4.340 0.009 0.000 0.208 125 L C 2.380 179.405 176.870 0.259 0.000 1.077 125 L CA 1.452 56.423 54.840 0.218 0.000 0.747 125 L CB -0.537 41.650 42.059 0.213 0.000 0.896 125 L HN 0.287 nan 8.230 nan 0.000 0.432 126 D N 0.203 120.730 120.400 0.212 0.000 2.084 126 D HA -0.208 4.438 4.640 0.009 0.000 0.194 126 D C 2.165 178.539 176.300 0.123 0.000 0.990 126 D CA 1.439 55.549 54.000 0.183 0.000 0.826 126 D CB 0.140 41.046 40.800 0.178 0.000 0.971 126 D HN 0.054 nan 8.370 nan 0.000 0.453 127 K N -0.928 119.535 120.400 0.106 0.000 2.103 127 K HA -0.161 4.165 4.320 0.009 0.000 0.207 127 K C 2.071 178.725 176.600 0.091 0.000 1.048 127 K CA 1.084 57.415 56.287 0.074 0.000 0.930 127 K CB -0.351 32.188 32.500 0.065 0.000 0.716 127 K HN 0.217 nan 8.250 nan 0.000 0.444 128 F N 1.603 121.554 119.950 0.002 0.000 2.113 128 F HA -0.132 4.399 4.527 0.008 0.000 0.297 128 F C 1.705 177.493 175.800 -0.021 0.000 1.103 128 F CA 1.278 59.269 58.000 -0.016 0.000 1.248 128 F CB -0.256 38.735 39.000 -0.014 0.000 0.999 128 F HN -0.118 nan 8.300 nan 0.000 0.475 129 L N -0.025 121.127 121.223 -0.119 0.000 2.131 129 L HA -0.171 4.175 4.340 0.009 0.000 0.210 129 L C 2.738 179.496 176.870 -0.186 0.000 1.092 129 L CA 1.066 55.780 54.840 -0.209 0.000 0.759 129 L CB -1.118 40.952 42.059 0.018 0.000 0.903 129 L HN 0.280 nan 8.230 nan 0.000 0.435 130 A N -0.778 121.979 122.820 -0.106 0.000 1.930 130 A HA -0.143 4.182 4.320 0.009 0.000 0.217 130 A C 2.492 179.975 177.584 -0.169 0.000 1.175 130 A CA 1.794 53.768 52.037 -0.104 0.000 0.627 130 A CB -0.416 18.553 19.000 -0.052 0.000 0.815 130 A HN 0.362 nan 8.150 nan 0.000 0.443 131 S N -0.334 115.252 115.700 -0.191 0.000 2.383 131 S HA -0.107 4.368 4.470 0.009 0.000 0.227 131 S C 1.855 176.286 174.600 -0.281 0.000 1.026 131 S CA 1.292 59.372 58.200 -0.200 0.000 0.981 131 S CB -0.404 62.710 63.200 -0.144 0.000 0.818 131 S HN 0.327 nan 8.310 nan 0.000 0.472 132 V N 1.825 121.491 119.914 -0.413 0.000 2.343 132 V HA -0.169 3.956 4.120 0.009 0.000 0.247 132 V C 2.424 178.315 176.094 -0.339 0.000 1.051 132 V CA 1.890 63.948 62.300 -0.403 0.000 1.036 132 V CB -0.842 30.669 31.823 -0.520 0.000 0.654 132 V HN 0.434 nan 8.190 nan 0.000 0.451 133 S N -0.671 114.834 115.700 -0.325 0.000 2.368 133 S HA -0.196 4.280 4.470 0.009 0.000 0.224 133 S C 2.088 176.357 174.600 -0.551 0.000 1.029 133 S CA 1.856 59.776 58.200 -0.466 0.000 0.988 133 S CB -0.405 62.622 63.200 -0.288 0.000 0.838 133 S HN 0.660 nan 8.310 nan 0.000 0.462 134 T N 2.271 116.605 114.554 -0.367 0.000 2.684 134 T HA -0.089 4.266 4.350 0.009 0.000 0.267 134 T C 1.939 176.449 174.700 -0.316 0.000 1.036 134 T CA 1.402 63.313 62.100 -0.315 0.000 1.148 134 T CB -0.453 68.287 68.868 -0.213 0.000 0.863 134 T HN 0.182 nan 8.240 nan 0.000 0.436 135 V N 1.521 121.266 119.914 -0.281 0.000 2.343 135 V HA -0.112 4.013 4.120 0.009 0.000 0.247 135 V C 2.456 178.384 176.094 -0.277 0.000 1.051 135 V CA 1.472 63.631 62.300 -0.234 0.000 1.036 135 V CB -0.663 31.046 31.823 -0.189 0.000 0.654 135 V HN 0.462 nan 8.190 nan 0.000 0.451 136 L N 0.634 121.619 121.223 -0.396 0.000 2.275 136 L HA -0.097 4.249 4.340 0.009 0.000 0.215 136 L C 2.204 178.808 176.870 -0.443 0.000 1.119 136 L CA 1.819 56.388 54.840 -0.452 0.000 0.790 136 L CB -0.764 40.887 42.059 -0.680 0.000 0.919 136 L HN 0.586 nan 8.230 nan 0.000 0.443 137 T N -5.272 108.906 114.554 -0.627 0.000 3.134 137 T HA 0.062 4.418 4.350 0.009 0.000 0.260 137 T C 1.631 176.064 174.700 -0.445 0.000 1.027 137 T CA 0.344 61.953 62.100 -0.819 0.000 0.913 137 T CB 0.133 68.339 68.868 -1.103 0.000 1.046 137 T HN 0.281 nan 8.240 nan 0.000 0.553 138 S N 1.964 117.517 115.700 -0.245 0.000 2.447 138 S HA 0.042 4.517 4.470 0.009 0.000 0.233 138 S C 1.443 176.021 174.600 -0.037 0.000 1.006 138 S CA 0.256 58.374 58.200 -0.137 0.000 0.957 138 S CB -0.381 62.749 63.200 -0.115 0.000 0.773 138 S HN 0.550 nan 8.310 nan 0.000 0.507 139 K N -0.319 120.098 120.400 0.029 0.000 2.514 139 K HA 0.302 4.627 4.320 0.009 0.000 0.207 139 K C 0.154 176.861 176.600 0.178 0.000 1.035 139 K CA -0.277 56.055 56.287 0.075 0.000 1.113 139 K CB 0.087 32.593 32.500 0.010 0.000 0.846 139 K HN 0.179 nan 8.250 nan 0.000 0.491 140 Y N 1.850 122.129 120.300 -0.034 0.000 2.352 140 Y HA -0.133 4.422 4.550 0.007 0.000 0.292 140 Y C 0.915 176.835 175.900 0.034 0.000 1.136 140 Y CA 0.719 58.820 58.100 0.002 0.000 1.227 140 Y CB 0.071 38.525 38.460 -0.010 0.000 0.991 140 Y HN 0.150 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.604 120.500 0.174 0.000 2.786 141 R HA 0.000 4.345 4.340 0.009 0.000 0.208 141 R CA 0.000 56.164 56.100 0.107 0.000 0.921 141 R CB 0.000 30.359 30.300 0.098 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535