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 1jy7_1_R 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 0.000 176.107 176.094 0.022 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.827 31.823 0.006 0.000 1.184 2 L N 2.736 123.976 121.223 0.028 0.000 3.133 2 L HA -0.102 4.238 4.340 -0.000 0.000 0.697 2 L C 0.499 177.379 176.870 0.016 0.000 1.093 2 L CA 0.343 55.202 54.840 0.032 0.000 1.305 2 L CB -1.595 40.494 42.059 0.050 0.000 1.841 2 L HN 0.808 nan 8.230 nan 0.000 0.896 3 S N 2.193 117.899 115.700 0.010 0.000 2.612 3 S HA 0.356 4.826 4.470 -0.000 0.000 0.253 3 S C -0.602 173.998 174.600 0.000 0.000 1.346 3 S CA -0.373 57.830 58.200 0.004 0.000 0.976 3 S CB 0.764 63.964 63.200 0.001 0.000 0.949 3 S HN 0.510 nan 8.310 nan 0.000 0.584 4 P HA -0.144 nan 4.420 nan 0.000 0.213 4 P C 1.650 178.944 177.300 -0.009 0.000 1.170 4 P CA 2.007 65.104 63.100 -0.005 0.000 0.898 4 P CB -0.568 31.130 31.700 -0.004 0.000 0.787 5 A N 0.512 123.328 122.820 -0.007 0.000 1.903 5 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 5 A C 2.050 179.628 177.584 -0.011 0.000 1.191 5 A CA 2.520 54.552 52.037 -0.008 0.000 0.638 5 A CB -1.608 17.388 19.000 -0.007 0.000 0.823 5 A HN 0.128 nan 8.150 nan 0.000 0.451 6 D N 0.121 120.516 120.400 -0.008 0.000 2.212 6 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 6 D C 1.933 178.215 176.300 -0.031 0.000 1.004 6 D CA 2.076 56.072 54.000 -0.007 0.000 0.864 6 D CB -0.541 40.264 40.800 0.008 0.000 1.027 6 D HN 0.752 nan 8.370 nan 0.000 0.455 7 K N 0.070 120.446 120.400 -0.040 0.000 2.362 7 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 7 K C 1.838 178.393 176.600 -0.074 0.000 1.045 7 K CA 1.339 57.577 56.287 -0.081 0.000 0.936 7 K CB -0.426 32.039 32.500 -0.059 0.000 0.747 7 K HN 0.067 nan 8.250 nan 0.000 0.467 8 T N 1.386 115.916 114.554 -0.041 0.000 2.809 8 T HA -0.037 4.313 4.350 -0.000 0.000 0.260 8 T C 1.382 176.071 174.700 -0.019 0.000 1.039 8 T CA 1.421 63.505 62.100 -0.026 0.000 1.141 8 T CB -0.262 68.597 68.868 -0.013 0.000 0.869 8 T HN 0.342 nan 8.240 nan 0.000 0.437 9 N N 1.191 119.883 118.700 -0.014 0.000 2.069 9 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 9 N C 1.870 177.386 175.510 0.009 0.000 1.031 9 N CA 0.815 53.867 53.050 0.003 0.000 0.852 9 N CB -0.854 37.635 38.487 0.005 0.000 1.018 9 N HN 0.117 nan 8.380 nan 0.000 0.423 10 V N 1.328 121.218 119.914 -0.040 0.000 2.282 10 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 10 V C 2.051 178.130 176.094 -0.024 0.000 1.057 10 V CA 1.734 63.977 62.300 -0.094 0.000 1.032 10 V CB -0.518 31.096 31.823 -0.348 0.000 0.645 10 V HN 0.358 nan 8.190 nan 0.000 0.447 11 K N 0.248 120.623 120.400 -0.041 0.000 1.991 11 K HA -0.187 4.133 4.320 -0.000 0.000 0.212 11 K C 2.384 179.036 176.600 0.087 0.000 1.049 11 K CA 1.629 57.930 56.287 0.024 0.000 0.932 11 K CB -0.624 31.871 32.500 -0.008 0.000 0.717 11 K HN 0.464 nan 8.250 nan 0.000 0.441 12 A N 1.721 124.576 122.820 0.059 0.000 1.869 12 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 12 A C 2.442 180.084 177.584 0.095 0.000 1.203 12 A CA 2.459 54.535 52.037 0.064 0.000 0.638 12 A CB -1.058 17.970 19.000 0.046 0.000 0.831 12 A HN 0.404 nan 8.150 nan 0.000 0.450 13 A N -2.137 120.760 122.820 0.129 0.000 1.873 13 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 13 A C 2.155 179.870 177.584 0.218 0.000 1.186 13 A CA 1.316 53.456 52.037 0.172 0.000 0.616 13 A CB -0.894 18.232 19.000 0.209 0.000 0.823 13 A HN 0.848 nan 8.150 nan 0.000 0.442 14 W N 0.764 122.090 121.300 0.045 0.000 2.465 14 W HA -0.077 4.583 4.660 -0.000 0.000 0.268 14 W C 1.900 178.444 176.519 0.041 0.000 1.242 14 W CA 1.010 58.386 57.345 0.052 0.000 1.248 14 W CB -0.074 29.387 29.460 0.002 0.000 1.118 14 W HN 0.406 nan 8.180 nan 0.000 0.587 15 G N 0.696 109.563 108.800 0.112 0.000 2.394 15 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 15 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 15 G C 1.483 176.363 174.900 -0.032 0.000 1.165 15 G CA 0.435 45.547 45.100 0.021 0.000 0.784 15 G HN -0.002 nan 8.290 nan 0.000 0.535 16 K N 0.665 121.071 120.400 0.010 0.000 2.520 16 K HA 0.005 4.325 4.320 -0.000 0.000 0.197 16 K C 2.304 178.908 176.600 0.007 0.000 1.043 16 K CA 0.372 56.673 56.287 0.023 0.000 0.944 16 K CB -0.140 32.398 32.500 0.064 0.000 0.770 16 K HN 0.351 nan 8.250 nan 0.000 0.480 17 V N -0.262 119.584 119.914 -0.113 0.000 2.283 17 V HA -0.002 4.118 4.120 -0.000 0.000 0.239 17 V C 1.895 177.851 176.094 -0.229 0.000 1.035 17 V CA 1.551 63.734 62.300 -0.194 0.000 1.018 17 V CB -1.052 30.430 31.823 -0.570 0.000 0.658 17 V HN 0.501 nan 8.190 nan 0.000 0.459 18 G N 0.627 109.237 108.800 -0.316 0.000 2.677 18 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.321 18 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.321 18 G C 1.224 175.931 174.900 -0.322 0.000 1.181 18 G CA 0.989 45.926 45.100 -0.271 0.000 0.965 18 G HN 1.209 nan 8.290 nan 0.000 0.548 19 A N -0.898 121.679 122.820 -0.405 0.000 2.119 19 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 19 A C 1.852 179.137 177.584 -0.498 0.000 1.152 19 A CA 1.858 53.645 52.037 -0.417 0.000 0.708 19 A CB -0.491 18.247 19.000 -0.437 0.000 0.805 19 A HN 0.741 nan 8.150 nan 0.000 0.460 20 H N -0.289 118.500 119.070 -0.469 0.000 2.502 20 H HA 0.095 4.651 4.556 -0.000 0.000 0.283 20 H C 2.478 177.284 175.328 -0.871 0.000 1.015 20 H CA 0.856 56.420 56.048 -0.806 0.000 1.298 20 H CB -0.451 28.569 29.762 -1.238 0.000 1.411 20 H HN 0.524 nan 8.280 nan 0.000 0.556 21 A N 1.241 123.751 122.820 -0.518 0.000 1.915 21 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 21 A C 2.850 180.352 177.584 -0.136 0.000 1.198 21 A CA 2.138 53.964 52.037 -0.353 0.000 0.647 21 A CB -1.354 17.471 19.000 -0.292 0.000 0.825 21 A HN 0.486 nan 8.150 nan 0.000 0.456 22 G N -0.745 107.978 108.800 -0.127 0.000 2.446 22 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 22 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 22 G C 1.405 176.298 174.900 -0.012 0.000 1.168 22 G CA 1.071 46.148 45.100 -0.038 0.000 0.771 22 G HN 0.706 nan 8.290 nan 0.000 0.551 23 E N -0.217 119.938 120.200 -0.075 0.000 2.031 23 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 23 E C 2.244 178.930 176.600 0.143 0.000 0.994 23 E CA 1.167 57.565 56.400 -0.004 0.000 0.800 23 E CB -0.415 29.249 29.700 -0.060 0.000 0.752 23 E HN 0.695 nan 8.360 nan 0.000 0.447 24 Y N 0.790 121.069 120.300 -0.035 0.000 2.165 24 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 24 Y C 2.759 178.695 175.900 0.060 0.000 1.155 24 Y CA 0.169 58.269 58.100 0.001 0.000 1.164 24 Y CB -0.477 37.973 38.460 -0.016 0.000 0.978 24 Y HN 0.173 nan 8.280 nan 0.000 0.513 25 G N 0.322 109.265 108.800 0.239 0.000 2.491 25 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 25 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 25 G C 1.858 176.851 174.900 0.155 0.000 1.180 25 G CA 1.224 46.446 45.100 0.203 0.000 0.774 25 G HN 0.460 nan 8.290 nan 0.000 0.562 26 A N 0.479 123.377 122.820 0.129 0.000 1.933 26 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 26 A C 2.161 179.794 177.584 0.081 0.000 1.175 26 A CA 2.101 54.199 52.037 0.101 0.000 0.628 26 A CB -0.489 18.549 19.000 0.064 0.000 0.814 26 A HN 0.528 nan 8.150 nan 0.000 0.444 27 E N -0.083 120.175 120.200 0.097 0.000 2.058 27 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 27 E C 2.183 178.814 176.600 0.052 0.000 0.997 27 E CA 1.178 57.627 56.400 0.081 0.000 0.801 27 E CB -0.300 29.477 29.700 0.128 0.000 0.746 27 E HN 0.539 nan 8.360 nan 0.000 0.450 28 A N 1.243 124.099 122.820 0.060 0.000 1.859 28 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 28 A C 2.259 179.823 177.584 -0.034 0.000 1.198 28 A CA 1.683 53.730 52.037 0.016 0.000 0.629 28 A CB -1.015 18.016 19.000 0.052 0.000 0.830 28 A HN 0.353 nan 8.150 nan 0.000 0.446 29 L N -0.932 120.276 121.223 -0.023 0.000 1.997 29 L HA -0.306 4.034 4.340 -0.000 0.000 0.216 29 L C 2.757 179.576 176.870 -0.085 0.000 1.074 29 L CA 2.244 57.007 54.840 -0.129 0.000 0.763 29 L CB -0.580 41.510 42.059 0.052 0.000 0.890 29 L HN 0.682 nan 8.230 nan 0.000 0.434 30 E N 0.193 120.452 120.200 0.097 0.000 2.038 30 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 30 E C 2.324 178.983 176.600 0.099 0.000 1.000 30 E CA 1.385 57.885 56.400 0.167 0.000 0.803 30 E CB -0.004 29.740 29.700 0.074 0.000 0.750 30 E HN 0.307 nan 8.360 nan 0.000 0.448 31 R N -0.102 120.414 120.500 0.027 0.000 2.117 31 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 31 R C 2.532 178.838 176.300 0.009 0.000 1.143 31 R CA 1.903 58.005 56.100 0.004 0.000 0.968 31 R CB -0.371 29.912 30.300 -0.029 0.000 0.863 31 R HN 0.400 nan 8.270 nan 0.000 0.444 32 M N -0.113 119.460 119.600 -0.045 0.000 2.064 32 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 32 M C 1.526 177.832 176.300 0.010 0.000 1.073 32 M CA 1.763 57.054 55.300 -0.015 0.000 1.124 32 M CB -0.087 32.345 32.600 -0.280 0.000 1.326 32 M HN -0.008 nan 8.290 nan 0.000 0.410 33 F N 0.846 120.828 119.950 0.054 0.000 2.154 33 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 33 F C 2.187 178.005 175.800 0.029 0.000 1.087 33 F CA 1.460 59.481 58.000 0.035 0.000 1.274 33 F CB -1.036 37.950 39.000 -0.024 0.000 1.009 33 F HN 0.177 nan 8.300 nan 0.000 0.485 34 L N -1.254 120.073 121.223 0.174 0.000 2.044 34 L HA -0.189 4.151 4.340 -0.000 0.000 0.205 34 L C 2.464 179.307 176.870 -0.046 0.000 1.075 34 L CA 1.383 56.262 54.840 0.065 0.000 0.747 34 L CB -0.615 41.472 42.059 0.046 0.000 0.903 34 L HN 0.072 nan 8.230 nan 0.000 0.435 35 S N -0.728 114.883 115.700 -0.149 0.000 2.377 35 S HA -0.001 4.469 4.470 -0.000 0.000 0.223 35 S C 0.420 174.615 174.600 -0.675 0.000 1.030 35 S CA 0.839 58.751 58.200 -0.481 0.000 0.970 35 S CB -0.038 62.726 63.200 -0.727 0.000 0.830 35 S HN 0.195 nan 8.310 nan 0.000 0.473 36 F N 1.004 120.975 119.950 0.034 0.000 2.371 36 F HA 0.415 4.942 4.527 -0.000 0.000 0.343 36 F C -2.221 173.621 175.800 0.071 0.000 1.150 36 F CA -2.457 55.567 58.000 0.040 0.000 1.220 36 F CB 0.752 39.764 39.000 0.019 0.000 1.475 36 F HN -0.027 nan 8.300 nan 0.000 0.521 37 P HA -0.245 nan 4.420 nan 0.000 0.217 37 P C 2.098 179.514 177.300 0.193 0.000 1.151 37 P CA 1.769 64.968 63.100 0.164 0.000 0.849 37 P CB 0.175 31.933 31.700 0.097 0.000 0.787 38 T N -1.237 113.429 114.554 0.187 0.000 2.778 38 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 38 T C 1.669 176.511 174.700 0.237 0.000 1.050 38 T CA 2.348 64.555 62.100 0.180 0.000 1.137 38 T CB -1.228 67.736 68.868 0.160 0.000 0.860 38 T HN 0.262 nan 8.240 nan 0.000 0.468 39 T N -0.486 114.228 114.554 0.267 0.000 2.977 39 T HA 0.021 4.371 4.350 -0.000 0.000 0.271 39 T C 1.782 176.786 174.700 0.508 0.000 1.105 39 T CA 0.780 63.072 62.100 0.319 0.000 1.116 39 T CB -0.356 68.606 68.868 0.156 0.000 0.878 39 T HN 0.487 nan 8.240 nan 0.000 0.509 40 K N 0.813 121.485 120.400 0.452 0.000 2.362 40 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 40 K C 2.209 178.990 176.600 0.303 0.000 1.046 40 K CA 1.115 57.645 56.287 0.405 0.000 0.952 40 K CB -0.435 32.188 32.500 0.206 0.000 0.753 40 K HN 0.362 nan 8.250 nan 0.000 0.466 41 T N 0.650 115.353 114.554 0.247 0.000 2.849 41 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 41 T C 1.280 175.953 174.700 -0.046 0.000 1.066 41 T CA 1.226 63.363 62.100 0.062 0.000 1.130 41 T CB -0.222 68.622 68.868 -0.041 0.000 0.864 41 T HN 0.294 nan 8.240 nan 0.000 0.481 42 Y N -0.574 119.729 120.300 0.005 0.000 2.561 42 Y HA 0.192 4.742 4.550 -0.000 0.000 0.291 42 Y C 0.366 175.961 175.900 -0.509 0.000 1.141 42 Y CA 0.089 58.037 58.100 -0.255 0.000 1.303 42 Y CB 0.031 38.258 38.460 -0.389 0.000 1.015 42 Y HN 0.157 nan 8.280 nan 0.000 0.547 43 F N 0.717 120.644 119.950 -0.037 0.000 2.471 43 F HA 0.316 4.843 4.527 -0.000 0.000 0.318 43 F C -1.719 173.913 175.800 -0.281 0.000 1.308 43 F CA -2.853 54.919 58.000 -0.381 0.000 1.162 43 F CB 0.403 38.946 39.000 -0.762 0.000 1.383 43 F HN -0.131 nan 8.300 nan 0.000 0.552 44 P HA -0.238 nan 4.420 nan 0.000 0.212 44 P C 1.665 179.049 177.300 0.139 0.000 1.180 44 P CA 1.998 65.170 63.100 0.120 0.000 0.906 44 P CB -0.147 31.641 31.700 0.148 0.000 0.782 45 H N -0.956 118.196 119.070 0.136 0.000 2.492 45 H HA -0.024 4.532 4.556 -0.000 0.000 0.296 45 H C 1.002 176.504 175.328 0.290 0.000 1.095 45 H CA 0.177 56.338 56.048 0.188 0.000 1.281 45 H CB -1.931 27.954 29.762 0.204 0.000 1.374 45 H HN 0.162 nan 8.280 nan 0.000 0.545 46 F N 1.971 121.653 119.950 -0.448 0.000 2.545 46 F HA -0.006 4.521 4.527 -0.000 0.000 0.348 46 F C 0.991 176.678 175.800 -0.187 0.000 1.163 46 F CA -0.446 57.365 58.000 -0.315 0.000 1.331 46 F CB 0.537 39.312 39.000 -0.375 0.000 1.138 46 F HN 0.110 nan 8.300 nan 0.000 0.602 47 D N 3.431 123.773 120.400 -0.095 0.000 2.329 47 D HA 0.178 4.818 4.640 -0.000 0.000 0.232 47 D C -0.200 176.020 176.300 -0.133 0.000 1.088 47 D CA -0.352 53.585 54.000 -0.105 0.000 0.835 47 D CB 0.975 41.697 40.800 -0.131 0.000 1.078 47 D HN 0.209 nan 8.370 nan 0.000 0.495 48 L N 3.097 124.246 121.223 -0.124 0.000 2.818 48 L HA 0.134 4.474 4.340 -0.000 0.000 0.243 48 L C 1.145 177.954 176.870 -0.100 0.000 1.185 48 L CA -0.078 54.654 54.840 -0.179 0.000 0.988 48 L CB -1.471 40.414 42.059 -0.290 0.000 1.292 48 L HN 0.411 nan 8.230 nan 0.000 0.519 49 S N -1.559 114.106 115.700 -0.060 0.000 2.658 49 S HA -0.099 4.371 4.470 -0.000 0.000 0.249 49 S C 1.427 176.037 174.600 0.016 0.000 1.363 49 S CA 0.403 58.600 58.200 -0.005 0.000 0.964 49 S CB 0.499 63.702 63.200 0.003 0.000 0.973 49 S HN 0.453 nan 8.310 nan 0.000 0.588 50 H N 0.013 119.074 119.070 -0.015 0.000 2.333 50 H HA 0.140 4.696 4.556 -0.000 0.000 0.302 50 H C 2.145 177.473 175.328 -0.001 0.000 1.075 50 H CA 2.061 58.108 56.048 -0.001 0.000 1.348 50 H CB -0.899 28.864 29.762 0.002 0.000 1.393 50 H HN 0.682 nan 8.280 nan 0.000 0.509 51 G N -0.649 108.174 108.800 0.039 0.000 2.453 51 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 51 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 51 G C 0.435 175.300 174.900 -0.058 0.000 1.147 51 G CA 0.419 45.513 45.100 -0.010 0.000 0.802 51 G HN 0.484 nan 8.290 nan 0.000 0.535 52 S N 0.417 116.080 115.700 -0.062 0.000 4.620 52 S HA -0.039 4.431 4.470 -0.000 0.000 0.552 52 S C 1.704 176.243 174.600 -0.101 0.000 0.994 52 S CA 0.584 58.728 58.200 -0.094 0.000 0.991 52 S CB -0.021 63.105 63.200 -0.125 0.000 1.522 52 S HN 0.877 nan 8.310 nan 0.000 0.402 53 A N 4.873 127.634 122.820 -0.099 0.000 2.066 53 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 53 A C 2.070 179.586 177.584 -0.114 0.000 1.157 53 A CA 1.416 53.403 52.037 -0.083 0.000 0.670 53 A CB -0.343 18.617 19.000 -0.066 0.000 0.804 53 A HN 0.925 nan 8.150 nan 0.000 0.453 54 Q N -0.521 119.145 119.800 -0.223 0.000 2.084 54 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 54 Q C 2.100 177.971 176.000 -0.216 0.000 0.978 54 Q CA 1.746 57.317 55.803 -0.386 0.000 0.844 54 Q CB -0.218 27.973 28.738 -0.912 0.000 0.898 54 Q HN 0.517 nan 8.270 nan 0.000 0.426 55 V N 0.644 120.467 119.914 -0.153 0.000 2.323 55 V HA -0.224 3.896 4.120 -0.000 0.000 0.244 55 V C 2.141 178.278 176.094 0.071 0.000 1.041 55 V CA 1.737 64.056 62.300 0.032 0.000 1.025 55 V CB -0.402 31.413 31.823 -0.013 0.000 0.656 55 V HN 0.203 nan 8.190 nan 0.000 0.451 56 K N 1.016 121.417 120.400 0.002 0.000 2.063 56 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 56 K C 2.001 178.624 176.600 0.038 0.000 1.048 56 K CA 1.761 58.054 56.287 0.009 0.000 0.928 56 K CB -0.919 31.567 32.500 -0.022 0.000 0.713 56 K HN 0.440 nan 8.250 nan 0.000 0.442 57 G N -1.079 107.742 108.800 0.035 0.000 2.396 57 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.214 57 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.214 57 G C 1.508 176.473 174.900 0.108 0.000 1.166 57 G CA 0.564 45.694 45.100 0.049 0.000 0.793 57 G HN 0.394 nan 8.290 nan 0.000 0.533 58 H N 1.294 120.430 119.070 0.109 0.000 2.495 58 H HA -0.011 4.545 4.556 -0.000 0.000 0.287 58 H C 2.638 178.069 175.328 0.172 0.000 1.033 58 H CA 1.218 57.389 56.048 0.206 0.000 1.307 58 H CB -0.265 29.723 29.762 0.376 0.000 1.401 58 H HN 0.310 nan 8.280 nan 0.000 0.555 59 G N 0.515 109.470 108.800 0.258 0.000 2.422 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.218 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.218 59 G C 1.851 176.839 174.900 0.146 0.000 1.140 59 G CA 0.598 45.817 45.100 0.198 0.000 0.775 59 G HN 0.353 nan 8.290 nan 0.000 0.545 60 K N 0.439 120.898 120.400 0.098 0.000 2.116 60 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 60 K C 2.394 179.035 176.600 0.069 0.000 1.052 60 K CA 0.702 57.031 56.287 0.070 0.000 0.952 60 K CB -0.152 32.370 32.500 0.036 0.000 0.729 60 K HN 0.141 nan 8.250 nan 0.000 0.446 61 K N 0.349 120.764 120.400 0.025 0.000 2.074 61 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 61 K C 1.946 178.575 176.600 0.048 0.000 1.048 61 K CA 1.733 58.008 56.287 -0.021 0.000 0.926 61 K CB -0.065 32.308 32.500 -0.212 0.000 0.713 61 K HN 0.013 nan 8.250 nan 0.000 0.444 62 V N 0.849 120.825 119.914 0.104 0.000 2.453 62 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 62 V C 2.281 178.489 176.094 0.191 0.000 1.048 62 V CA 1.775 64.176 62.300 0.169 0.000 1.049 62 V CB -0.541 31.417 31.823 0.225 0.000 0.672 62 V HN 0.345 nan 8.190 nan 0.000 0.457 63 A N 0.195 123.142 122.820 0.212 0.000 1.865 63 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 63 A C 2.042 179.808 177.584 0.304 0.000 1.191 63 A CA 2.092 54.310 52.037 0.301 0.000 0.623 63 A CB -0.719 18.414 19.000 0.221 0.000 0.826 63 A HN 0.528 nan 8.150 nan 0.000 0.444 64 D N 0.093 120.610 120.400 0.194 0.000 2.133 64 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 64 D C 2.242 178.641 176.300 0.165 0.000 0.997 64 D CA 1.606 55.705 54.000 0.165 0.000 0.840 64 D CB -0.442 40.421 40.800 0.105 0.000 0.947 64 D HN 0.447 nan 8.370 nan 0.000 0.452 65 A N 0.945 123.852 122.820 0.144 0.000 1.908 65 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 65 A C 2.461 180.110 177.584 0.109 0.000 1.181 65 A CA 1.007 53.117 52.037 0.121 0.000 0.627 65 A CB -0.807 18.260 19.000 0.113 0.000 0.818 65 A HN 0.204 nan 8.150 nan 0.000 0.445 66 L N -0.976 120.316 121.223 0.115 0.000 2.093 66 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 66 L C 2.797 179.649 176.870 -0.031 0.000 1.085 66 L CA 1.667 56.508 54.840 0.001 0.000 0.755 66 L CB -0.956 41.036 42.059 -0.111 0.000 0.904 66 L HN 0.337 nan 8.230 nan 0.000 0.435 67 T N -0.407 114.272 114.554 0.208 0.000 2.652 67 T HA -0.214 4.136 4.350 -0.000 0.000 0.267 67 T C 1.831 176.595 174.700 0.107 0.000 1.039 67 T CA 1.729 64.018 62.100 0.315 0.000 1.153 67 T CB -0.377 68.732 68.868 0.401 0.000 0.863 67 T HN 0.367 nan 8.240 nan 0.000 0.428 68 N N 1.609 120.369 118.700 0.100 0.000 2.069 68 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 68 N C 2.040 177.577 175.510 0.045 0.000 1.031 68 N CA 1.787 54.874 53.050 0.061 0.000 0.852 68 N CB -0.337 38.231 38.487 0.136 0.000 1.018 68 N HN 0.393 nan 8.380 nan 0.000 0.423 69 A N 0.561 123.435 122.820 0.089 0.000 2.015 69 A HA -0.005 4.315 4.320 -0.000 0.000 0.219 69 A C 2.540 180.181 177.584 0.095 0.000 1.163 69 A CA 1.122 53.236 52.037 0.128 0.000 0.646 69 A CB -0.517 18.568 19.000 0.140 0.000 0.806 69 A HN 0.211 nan 8.150 nan 0.000 0.448 70 V N -0.346 119.549 119.914 -0.031 0.000 2.453 70 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 70 V C 2.971 178.976 176.094 -0.149 0.000 1.048 70 V CA 1.688 63.855 62.300 -0.222 0.000 1.049 70 V CB -1.087 30.536 31.823 -0.333 0.000 0.672 70 V HN 0.612 nan 8.190 nan 0.000 0.457 71 A N -0.357 122.372 122.820 -0.151 0.000 1.832 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.214 71 A C 1.740 179.167 177.584 -0.261 0.000 1.200 71 A CA 1.401 53.281 52.037 -0.261 0.000 0.610 71 A CB -0.695 18.033 19.000 -0.453 0.000 0.842 71 A HN 0.655 nan 8.150 nan 0.000 0.444 72 H N 0.037 119.121 119.070 0.023 0.000 2.770 72 H HA 0.177 4.733 4.556 -0.000 0.000 0.315 72 H C 1.633 176.977 175.328 0.026 0.000 1.127 72 H CA 0.447 56.509 56.048 0.023 0.000 1.155 72 H CB -0.585 29.193 29.762 0.026 0.000 1.397 72 H HN 0.260 nan 8.280 nan 0.000 0.538 73 V N 1.102 121.056 119.914 0.068 0.000 2.250 73 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 73 V C 1.307 177.443 176.094 0.071 0.000 1.060 73 V CA 2.171 64.510 62.300 0.064 0.000 1.030 73 V CB 0.003 31.819 31.823 -0.012 0.000 0.643 73 V HN 0.344 nan 8.190 nan 0.000 0.445 74 D N 0.199 120.632 120.400 0.056 0.000 2.400 74 D HA 0.052 4.692 4.640 -0.000 0.000 0.242 74 D C 0.202 176.532 176.300 0.049 0.000 1.077 74 D CA 1.133 55.160 54.000 0.046 0.000 0.943 74 D CB -0.218 40.604 40.800 0.036 0.000 0.882 74 D HN 0.696 nan 8.370 nan 0.000 0.529 75 D N -0.644 119.796 120.400 0.067 0.000 2.684 75 D HA 0.073 4.713 4.640 -0.000 0.000 0.233 75 D C 0.579 176.914 176.300 0.058 0.000 1.374 75 D CA -0.164 53.864 54.000 0.048 0.000 0.906 75 D CB -0.043 40.777 40.800 0.033 0.000 1.526 75 D HN -0.190 nan 8.370 nan 0.000 0.518 76 M N 1.400 121.028 119.600 0.048 0.000 2.552 76 M HA 0.155 4.635 4.480 -0.000 0.000 0.264 76 M C -0.913 175.394 176.300 0.011 0.000 1.159 76 M CA 0.285 55.612 55.300 0.045 0.000 1.176 76 M CB -0.494 32.131 32.600 0.043 0.000 1.327 76 M HN 0.193 nan 8.290 nan 0.000 0.481 77 P HA -0.113 nan 4.420 nan 0.000 0.226 77 P C 0.095 177.385 177.300 -0.017 0.000 1.146 77 P CA 1.506 64.595 63.100 -0.018 0.000 0.773 77 P CB -0.175 31.512 31.700 -0.021 0.000 0.772 78 N N 0.193 118.884 118.700 -0.014 0.000 2.428 78 N HA 0.088 4.828 4.740 -0.000 0.000 0.181 78 N C 1.948 177.441 175.510 -0.028 0.000 1.028 78 N CA 1.023 54.057 53.050 -0.025 0.000 0.877 78 N CB -1.041 37.424 38.487 -0.037 0.000 1.064 78 N HN -0.028 nan 8.380 nan 0.000 0.434 79 A N 0.346 123.151 122.820 -0.024 0.000 2.067 79 A HA 0.040 4.360 4.320 -0.000 0.000 0.219 79 A C 1.618 179.217 177.584 0.026 0.000 1.158 79 A CA 1.037 53.066 52.037 -0.012 0.000 0.661 79 A CB -0.453 18.574 19.000 0.044 0.000 0.801 79 A HN 0.233 nan 8.150 nan 0.000 0.452 80 L N -0.483 120.753 121.223 0.020 0.000 2.701 80 L HA 0.026 4.366 4.340 -0.000 0.000 0.238 80 L C 2.327 179.208 176.870 0.019 0.000 1.106 80 L CA 0.726 55.582 54.840 0.025 0.000 0.898 80 L CB -0.095 41.969 42.059 0.008 0.000 1.188 80 L HN 0.422 nan 8.230 nan 0.000 0.508 81 S N 0.989 116.692 115.700 0.004 0.000 2.461 81 S HA -0.256 4.214 4.470 -0.000 0.000 0.246 81 S C 1.967 176.576 174.600 0.015 0.000 1.007 81 S CA 1.202 59.402 58.200 0.000 0.000 0.976 81 S CB -0.327 62.868 63.200 -0.008 0.000 0.763 81 S HN 0.417 nan 8.310 nan 0.000 0.508 82 A N 1.594 124.430 122.820 0.028 0.000 1.930 82 A HA 0.345 4.665 4.320 -0.000 0.000 0.215 82 A C 2.235 179.856 177.584 0.062 0.000 1.176 82 A CA 0.887 52.946 52.037 0.036 0.000 0.632 82 A CB -0.537 18.484 19.000 0.036 0.000 0.819 82 A HN 0.529 nan 8.150 nan 0.000 0.445 83 L N -0.310 120.971 121.223 0.096 0.000 2.240 83 L HA -0.088 4.252 4.340 -0.000 0.000 0.211 83 L C 2.720 179.719 176.870 0.216 0.000 1.106 83 L CA 0.974 55.930 54.840 0.193 0.000 0.793 83 L CB -0.382 41.813 42.059 0.227 0.000 0.927 83 L HN 0.296 nan 8.230 nan 0.000 0.446 84 S N 0.008 115.765 115.700 0.094 0.000 2.353 84 S HA -0.217 4.253 4.470 -0.000 0.000 0.222 84 S C 1.558 176.182 174.600 0.039 0.000 1.035 84 S CA 1.563 59.783 58.200 0.033 0.000 1.025 84 S CB -0.351 62.830 63.200 -0.032 0.000 0.902 84 S HN 0.460 nan 8.310 nan 0.000 0.440 85 D N 1.074 121.497 120.400 0.039 0.000 2.133 85 D HA -0.118 4.522 4.640 -0.000 0.000 0.195 85 D C 1.965 178.299 176.300 0.056 0.000 0.997 85 D CA 0.950 54.980 54.000 0.051 0.000 0.840 85 D CB -0.352 40.466 40.800 0.031 0.000 0.947 85 D HN 0.217 nan 8.370 nan 0.000 0.452 86 L N 0.668 121.919 121.223 0.047 0.000 1.988 86 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 86 L C 2.125 178.990 176.870 -0.008 0.000 1.071 86 L CA 1.960 56.794 54.840 -0.009 0.000 0.744 86 L CB -0.850 41.173 42.059 -0.059 0.000 0.893 86 L HN -0.004 nan 8.230 nan 0.000 0.433 87 H N -0.855 118.267 119.070 0.087 0.000 2.389 87 H HA 0.076 4.632 4.556 -0.000 0.000 0.299 87 H C 2.021 177.437 175.328 0.146 0.000 1.081 87 H CA 1.542 57.677 56.048 0.145 0.000 1.345 87 H CB -0.146 29.761 29.762 0.241 0.000 1.393 87 H HN 0.526 nan 8.280 nan 0.000 0.520 88 A N -0.570 122.324 122.820 0.122 0.000 1.862 88 A HA -0.093 4.227 4.320 -0.000 0.000 0.211 88 A C 1.961 179.539 177.584 -0.010 0.000 1.220 88 A CA 1.327 53.272 52.037 -0.154 0.000 0.616 88 A CB -0.635 18.051 19.000 -0.523 0.000 0.878 88 A HN 0.553 nan 8.150 nan 0.000 0.453 89 H N -1.278 117.748 119.070 -0.074 0.000 2.415 89 H HA 0.110 4.666 4.556 -0.000 0.000 0.297 89 H C 2.146 177.483 175.328 0.015 0.000 1.048 89 H CA 1.167 57.200 56.048 -0.024 0.000 1.365 89 H CB 0.177 29.915 29.762 -0.040 0.000 1.421 89 H HN 0.435 nan 8.280 nan 0.000 0.533 90 K N 0.334 120.806 120.400 0.121 0.000 2.078 90 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 90 K C 1.832 178.468 176.600 0.060 0.000 1.043 90 K CA 0.652 56.959 56.287 0.032 0.000 0.960 90 K CB 0.267 32.751 32.500 -0.027 0.000 0.761 90 K HN 0.244 nan 8.250 nan 0.000 0.448 91 L N 0.310 121.579 121.223 0.077 0.000 2.307 91 L HA 0.157 4.497 4.340 -0.000 0.000 0.211 91 L C 0.246 177.236 176.870 0.199 0.000 1.099 91 L CA 0.070 54.971 54.840 0.101 0.000 0.816 91 L CB -0.099 42.000 42.059 0.067 0.000 0.952 91 L HN 0.184 nan 8.230 nan 0.000 0.455 92 R N 0.465 121.122 120.500 0.262 0.000 3.079 92 R HA -0.121 4.219 4.340 -0.000 0.000 0.254 92 R C -0.842 175.699 176.300 0.403 0.000 0.900 92 R CA -0.208 56.107 56.100 0.359 0.000 0.641 92 R CB -1.785 28.667 30.300 0.253 0.000 1.307 92 R HN 0.042 nan 8.270 nan 0.000 0.477 93 V N 1.403 121.598 119.914 0.469 0.000 2.530 93 V HA 0.046 4.166 4.120 -0.000 0.000 0.282 93 V C 0.965 177.228 176.094 0.282 0.000 1.048 93 V CA -0.362 62.151 62.300 0.355 0.000 0.997 93 V CB 1.466 33.366 31.823 0.128 0.000 0.987 93 V HN 0.250 nan 8.190 nan 0.000 0.477 94 D N 6.748 127.255 120.400 0.178 0.000 2.412 94 D HA 0.083 4.723 4.640 -0.000 0.000 0.257 94 D C -1.407 174.953 176.300 0.099 0.000 1.217 94 D CA -1.502 52.540 54.000 0.070 0.000 0.897 94 D CB 1.799 42.650 40.800 0.085 0.000 1.132 94 D HN 0.263 nan 8.370 nan 0.000 0.493 95 P HA -0.237 nan 4.420 nan 0.000 0.218 95 P C 1.576 178.992 177.300 0.192 0.000 1.152 95 P CA 0.683 63.898 63.100 0.190 0.000 0.857 95 P CB 0.188 31.876 31.700 -0.020 0.000 0.787 96 V N -0.300 119.647 119.914 0.055 0.000 2.469 96 V HA -0.333 3.787 4.120 -0.000 0.000 0.251 96 V C 1.704 177.770 176.094 -0.046 0.000 1.064 96 V CA 2.375 64.675 62.300 0.000 0.000 1.066 96 V CB -1.330 30.478 31.823 -0.026 0.000 0.667 96 V HN 0.136 nan 8.190 nan 0.000 0.461 97 N N -0.467 118.181 118.700 -0.086 0.000 2.166 97 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 97 N C 1.682 177.025 175.510 -0.278 0.000 1.019 97 N CA 1.735 54.637 53.050 -0.246 0.000 0.856 97 N CB -0.356 37.891 38.487 -0.401 0.000 0.993 97 N HN 0.562 nan 8.380 nan 0.000 0.426 98 F N 1.551 121.415 119.950 -0.143 0.000 2.202 98 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 98 F C 2.140 177.861 175.800 -0.132 0.000 1.082 98 F CA 1.061 58.981 58.000 -0.133 0.000 1.313 98 F CB -0.113 38.820 39.000 -0.112 0.000 1.024 98 F HN -0.039 nan 8.300 nan 0.000 0.495 99 K N 0.145 120.562 120.400 0.028 0.000 2.097 99 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 99 K C 1.911 178.443 176.600 -0.113 0.000 1.050 99 K CA 1.123 57.387 56.287 -0.038 0.000 0.938 99 K CB -0.335 32.127 32.500 -0.062 0.000 0.718 99 K HN 0.310 nan 8.250 nan 0.000 0.442 100 L N 0.471 121.551 121.223 -0.238 0.000 2.217 100 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 100 L C 2.213 178.951 176.870 -0.220 0.000 1.107 100 L CA 0.298 54.890 54.840 -0.413 0.000 0.783 100 L CB -0.218 41.406 42.059 -0.726 0.000 0.919 100 L HN 0.115 nan 8.230 nan 0.000 0.442 101 L N -1.248 119.872 121.223 -0.172 0.000 2.240 101 L HA -0.008 4.332 4.340 -0.000 0.000 0.211 101 L C 2.409 179.254 176.870 -0.042 0.000 1.106 101 L CA 1.359 56.125 54.840 -0.123 0.000 0.793 101 L CB -0.207 41.759 42.059 -0.156 0.000 0.927 101 L HN 0.033 nan 8.230 nan 0.000 0.446 102 S N -1.484 114.210 115.700 -0.010 0.000 2.387 102 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 102 S C 1.902 176.557 174.600 0.091 0.000 1.026 102 S CA 1.078 59.299 58.200 0.035 0.000 0.972 102 S CB -0.562 62.657 63.200 0.033 0.000 0.814 102 S HN 0.672 nan 8.310 nan 0.000 0.477 103 H N 0.102 119.165 119.070 -0.013 0.000 2.321 103 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 103 H C 1.813 177.159 175.328 0.029 0.000 1.087 103 H CA 1.676 57.737 56.048 0.022 0.000 1.319 103 H CB -0.174 29.599 29.762 0.018 0.000 1.379 103 H HN 0.388 nan 8.280 nan 0.000 0.501 104 C N 0.678 119.905 119.300 -0.123 0.000 2.432 104 C HA -0.072 4.388 4.460 -0.000 0.000 0.280 104 C C 2.772 177.697 174.990 -0.109 0.000 1.353 104 C CA 0.167 59.078 59.018 -0.178 0.000 1.766 104 C CB -0.988 26.714 27.740 -0.064 0.000 1.924 104 C HN 0.511 nan 8.230 nan 0.000 0.509 105 L N 0.176 121.380 121.223 -0.031 0.000 2.156 105 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 105 L C 2.195 179.077 176.870 0.020 0.000 1.095 105 L CA 1.650 56.512 54.840 0.036 0.000 0.770 105 L CB -0.508 41.604 42.059 0.089 0.000 0.914 105 L HN 0.297 nan 8.230 nan 0.000 0.439 106 L N -2.400 118.815 121.223 -0.012 0.000 2.131 106 L HA -0.098 4.242 4.340 -0.000 0.000 0.206 106 L C 2.313 179.009 176.870 -0.290 0.000 1.087 106 L CA 0.410 55.221 54.840 -0.048 0.000 0.767 106 L CB -0.462 41.641 42.059 0.075 0.000 0.917 106 L HN -0.005 nan 8.230 nan 0.000 0.441 107 V N -0.274 119.464 119.914 -0.293 0.000 2.469 107 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 107 V C 2.485 178.365 176.094 -0.357 0.000 1.064 107 V CA 2.252 64.339 62.300 -0.355 0.000 1.066 107 V CB -0.798 30.814 31.823 -0.351 0.000 0.667 107 V HN 0.496 nan 8.190 nan 0.000 0.461 108 T N -0.050 114.338 114.554 -0.276 0.000 2.809 108 T HA -0.044 4.306 4.350 -0.000 0.000 0.260 108 T C 1.785 176.263 174.700 -0.370 0.000 1.039 108 T CA 0.913 62.850 62.100 -0.272 0.000 1.141 108 T CB -0.259 68.531 68.868 -0.129 0.000 0.869 108 T HN 0.202 nan 8.240 nan 0.000 0.437 109 L N 1.059 122.100 121.223 -0.303 0.000 2.353 109 L HA 0.145 4.485 4.340 -0.000 0.000 0.220 109 L C 2.250 178.871 176.870 -0.415 0.000 1.133 109 L CA 0.802 55.486 54.840 -0.260 0.000 0.798 109 L CB -0.684 41.373 42.059 -0.003 0.000 0.922 109 L HN 0.257 nan 8.230 nan 0.000 0.445 110 A N -2.046 120.344 122.820 -0.717 0.000 2.387 110 A HA 0.574 4.894 4.320 -0.000 0.000 0.234 110 A C 1.902 179.201 177.584 -0.475 0.000 1.253 110 A CA 0.639 52.178 52.037 -0.830 0.000 0.894 110 A CB -0.207 17.879 19.000 -1.523 0.000 0.963 110 A HN 0.235 nan 8.150 nan 0.000 0.508 111 A N -1.772 120.752 122.820 -0.494 0.000 2.324 111 A HA 0.274 4.594 4.320 -0.000 0.000 0.220 111 A C 1.455 178.681 177.584 -0.595 0.000 1.209 111 A CA 0.314 52.041 52.037 -0.517 0.000 0.918 111 A CB -0.062 18.569 19.000 -0.615 0.000 0.959 111 A HN 0.455 nan 8.150 nan 0.000 0.507 112 H N -1.113 117.774 119.070 -0.305 0.000 3.058 112 H HA 0.379 4.935 4.556 -0.000 0.000 0.258 112 H C -0.180 175.057 175.328 -0.151 0.000 1.015 112 H CA 0.379 56.266 56.048 -0.269 0.000 1.210 112 H CB 0.657 30.100 29.762 -0.533 0.000 1.481 112 H HN 0.282 nan 8.280 nan 0.000 0.492 113 L N 3.030 124.231 121.223 -0.037 0.000 2.783 113 L HA 0.226 4.566 4.340 -0.000 0.000 0.265 113 L C -1.819 175.082 176.870 0.052 0.000 1.398 113 L CA -1.018 53.843 54.840 0.035 0.000 0.802 113 L CB 1.697 43.809 42.059 0.088 0.000 1.126 113 L HN -0.086 nan 8.230 nan 0.000 0.529 114 P HA -0.113 nan 4.420 nan 0.000 0.230 114 P C 1.229 178.581 177.300 0.086 0.000 1.158 114 P CA 0.877 64.006 63.100 0.049 0.000 0.769 114 P CB 0.593 32.294 31.700 0.001 0.000 0.807 115 A N 0.405 123.268 122.820 0.072 0.000 1.975 115 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 115 A C 2.127 179.763 177.584 0.086 0.000 1.170 115 A CA 0.973 53.051 52.037 0.068 0.000 0.656 115 A CB -0.439 18.593 19.000 0.052 0.000 0.821 115 A HN 0.039 nan 8.150 nan 0.000 0.449 116 E N -1.039 119.231 120.200 0.116 0.000 2.216 116 E HA 0.057 4.407 4.350 -0.000 0.000 0.192 116 E C -0.186 176.512 176.600 0.164 0.000 0.973 116 E CA -0.061 56.417 56.400 0.129 0.000 0.851 116 E CB -0.334 29.452 29.700 0.144 0.000 0.804 116 E HN 0.485 nan 8.360 nan 0.000 0.477 117 F N 3.862 123.832 119.950 0.033 0.000 2.650 117 F HA -0.008 4.519 4.527 -0.000 0.000 0.338 117 F C 0.650 176.485 175.800 0.058 0.000 1.311 117 F CA 0.042 58.064 58.000 0.036 0.000 1.106 117 F CB -0.365 38.629 39.000 -0.011 0.000 1.500 117 F HN -0.233 nan 8.300 nan 0.000 0.670 118 T N 2.069 116.545 114.554 -0.131 0.000 2.952 118 T HA 0.419 4.769 4.350 -0.000 0.000 0.286 118 T C -1.810 172.784 174.700 -0.177 0.000 1.024 118 T CA -2.198 59.847 62.100 -0.092 0.000 1.029 118 T CB 1.955 70.801 68.868 -0.036 0.000 1.094 118 T HN 0.064 nan 8.240 nan 0.000 0.515 119 P HA -0.094 nan 4.420 nan 0.000 0.216 119 P C 1.597 178.816 177.300 -0.135 0.000 1.153 119 P CA 1.729 64.758 63.100 -0.118 0.000 0.858 119 P CB -0.235 31.421 31.700 -0.072 0.000 0.789 120 A N -1.032 121.733 122.820 -0.092 0.000 1.930 120 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 120 A C 2.272 179.816 177.584 -0.066 0.000 1.175 120 A CA 1.722 53.718 52.037 -0.068 0.000 0.627 120 A CB -1.516 17.459 19.000 -0.041 0.000 0.815 120 A HN 0.042 nan 8.150 nan 0.000 0.443 121 V N -0.701 119.162 119.914 -0.085 0.000 2.302 121 V HA -0.231 3.889 4.120 -0.000 0.000 0.243 121 V C 2.380 178.427 176.094 -0.079 0.000 1.036 121 V CA 1.967 64.230 62.300 -0.062 0.000 1.020 121 V CB -1.188 30.602 31.823 -0.054 0.000 0.657 121 V HN 0.851 nan 8.190 nan 0.000 0.453 122 H N 0.655 119.456 119.070 -0.448 0.000 2.357 122 H HA -0.269 4.287 4.556 -0.000 0.000 0.296 122 H C 2.168 177.401 175.328 -0.159 0.000 1.108 122 H CA 1.664 57.380 56.048 -0.553 0.000 1.273 122 H CB 0.094 29.325 29.762 -0.887 0.000 1.367 122 H HN 0.425 nan 8.280 nan 0.000 0.498 123 A N -0.178 122.591 122.820 -0.084 0.000 1.969 123 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 123 A C 2.547 180.140 177.584 0.014 0.000 1.169 123 A CA 1.528 53.515 52.037 -0.082 0.000 0.635 123 A CB -0.409 18.523 19.000 -0.115 0.000 0.810 123 A HN 0.493 nan 8.150 nan 0.000 0.445 124 S N -0.302 115.417 115.700 0.031 0.000 2.377 124 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 124 S C 1.624 176.304 174.600 0.134 0.000 1.030 124 S CA 1.183 59.419 58.200 0.060 0.000 0.970 124 S CB -0.309 62.910 63.200 0.031 0.000 0.830 124 S HN 0.389 nan 8.310 nan 0.000 0.473 125 L N 1.784 123.111 121.223 0.174 0.000 2.201 125 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 125 L C 2.004 179.029 176.870 0.258 0.000 1.105 125 L CA 1.347 56.349 54.840 0.272 0.000 0.775 125 L CB -0.679 41.560 42.059 0.300 0.000 0.913 125 L HN 0.266 nan 8.230 nan 0.000 0.440 126 D N -0.312 120.212 120.400 0.206 0.000 2.091 126 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 126 D C 2.137 178.495 176.300 0.096 0.000 0.980 126 D CA 1.144 55.236 54.000 0.154 0.000 0.831 126 D CB 0.168 41.058 40.800 0.150 0.000 0.987 126 D HN 0.149 nan 8.370 nan 0.000 0.460 127 K N -0.565 119.892 120.400 0.096 0.000 2.032 127 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 127 K C 2.057 178.714 176.600 0.096 0.000 1.048 127 K CA 1.138 57.468 56.287 0.072 0.000 0.927 127 K CB -0.409 32.132 32.500 0.068 0.000 0.712 127 K HN 0.208 nan 8.250 nan 0.000 0.441 128 F N 2.106 122.051 119.950 -0.010 0.000 2.026 128 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 128 F C 1.800 177.575 175.800 -0.041 0.000 1.133 128 F CA 1.455 59.435 58.000 -0.033 0.000 1.188 128 F CB -0.632 38.340 39.000 -0.047 0.000 0.968 128 F HN -0.116 nan 8.300 nan 0.000 0.476 129 L N 0.075 121.064 121.223 -0.391 0.000 2.187 129 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 129 L C 2.731 179.432 176.870 -0.280 0.000 1.100 129 L CA 0.963 55.521 54.840 -0.471 0.000 0.765 129 L CB -1.293 40.661 42.059 -0.175 0.000 0.904 129 L HN 0.352 nan 8.230 nan 0.000 0.437 130 A N -0.096 122.633 122.820 -0.153 0.000 1.845 130 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 130 A C 2.525 180.026 177.584 -0.138 0.000 1.195 130 A CA 2.153 54.129 52.037 -0.101 0.000 0.616 130 A CB -0.713 18.260 19.000 -0.045 0.000 0.832 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 S N -0.076 115.542 115.700 -0.137 0.000 2.359 131 S HA -0.188 4.282 4.470 -0.000 0.000 0.222 131 S C 1.864 176.352 174.600 -0.187 0.000 1.038 131 S CA 1.637 59.763 58.200 -0.124 0.000 1.051 131 S CB -0.960 62.202 63.200 -0.063 0.000 0.944 131 S HN 0.355 nan 8.310 nan 0.000 0.433 132 V N 1.952 121.689 119.914 -0.295 0.000 2.428 132 V HA -0.249 3.871 4.120 -0.000 0.000 0.255 132 V C 2.417 178.358 176.094 -0.255 0.000 1.080 132 V CA 2.104 64.223 62.300 -0.303 0.000 1.083 132 V CB -1.081 30.451 31.823 -0.486 0.000 0.665 132 V HN 0.430 nan 8.190 nan 0.000 0.461 133 S N -0.638 114.909 115.700 -0.255 0.000 2.357 133 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 133 S C 2.100 176.461 174.600 -0.399 0.000 1.031 133 S CA 1.668 59.665 58.200 -0.338 0.000 0.982 133 S CB -0.382 62.691 63.200 -0.211 0.000 0.853 133 S HN 0.703 nan 8.310 nan 0.000 0.458 134 T N 2.569 116.974 114.554 -0.249 0.000 2.635 134 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 134 T C 1.938 176.519 174.700 -0.199 0.000 1.040 134 T CA 1.542 63.526 62.100 -0.193 0.000 1.156 134 T CB -0.689 68.105 68.868 -0.122 0.000 0.863 134 T HN 0.173 nan 8.240 nan 0.000 0.430 135 V N 1.579 121.385 119.914 -0.181 0.000 2.282 135 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 135 V C 2.459 178.443 176.094 -0.183 0.000 1.057 135 V CA 1.653 63.864 62.300 -0.149 0.000 1.032 135 V CB -0.727 31.026 31.823 -0.117 0.000 0.645 135 V HN 0.471 nan 8.190 nan 0.000 0.447 136 L N 0.367 121.428 121.223 -0.270 0.000 2.291 136 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 136 L C 2.140 178.805 176.870 -0.341 0.000 1.120 136 L CA 1.652 56.316 54.840 -0.292 0.000 0.799 136 L CB -0.706 41.134 42.059 -0.366 0.000 0.925 136 L HN 0.557 nan 8.230 nan 0.000 0.446 137 T N -4.701 109.623 114.554 -0.385 0.000 3.105 137 T HA 0.049 4.399 4.350 -0.000 0.000 0.253 137 T C 1.808 176.383 174.700 -0.208 0.000 1.047 137 T CA 0.371 62.330 62.100 -0.235 0.000 0.944 137 T CB 0.146 68.987 68.868 -0.045 0.000 1.016 137 T HN 0.331 nan 8.240 nan 0.000 0.544 138 S N 2.195 117.771 115.700 -0.206 0.000 2.406 138 S HA -0.272 4.198 4.470 -0.000 0.000 0.242 138 S C 1.553 176.060 174.600 -0.154 0.000 1.079 138 S CA 1.480 59.592 58.200 -0.147 0.000 1.133 138 S CB -0.673 62.451 63.200 -0.126 0.000 1.005 138 S HN 0.397 nan 8.310 nan 0.000 0.443 139 K N 0.596 120.835 120.400 -0.269 0.000 3.165 139 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 139 K C -0.094 176.362 176.600 -0.239 0.000 1.111 139 K CA -0.078 56.060 56.287 -0.249 0.000 1.216 139 K CB -1.073 31.272 32.500 -0.258 0.000 1.229 139 K HN 0.782 nan 8.250 nan 0.000 0.435 140 Y N -1.347 118.916 120.300 -0.061 0.000 2.494 140 Y HA 0.257 4.807 4.550 -0.000 0.000 0.271 140 Y C 0.542 176.413 175.900 -0.049 0.000 1.113 140 Y CA -0.918 57.151 58.100 -0.052 0.000 1.240 140 Y CB 0.714 39.145 38.460 -0.048 0.000 1.268 140 Y HN -0.069 nan 8.280 nan 0.000 0.510 141 R N 0.000 120.561 120.500 0.102 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.124 56.100 0.039 0.000 0.921 141 R CB 0.000 30.310 30.300 0.017 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535