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 1ljw_1_A 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 0.000 176.109 176.094 0.025 0.000 1.182 1 V CA 0.000 62.310 62.300 0.016 0.000 1.235 1 V CB 0.000 31.829 31.823 0.010 0.000 1.184 2 L N 5.966 127.212 121.223 0.039 0.000 2.367 2 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 2 L C 1.024 177.913 176.870 0.031 0.000 1.129 2 L CA 0.477 55.346 54.840 0.048 0.000 0.839 2 L CB 1.646 43.752 42.059 0.078 0.000 1.133 2 L HN 0.939 nan 8.230 nan 0.000 0.453 3 S N 4.038 119.752 115.700 0.024 0.000 2.632 3 S HA 0.345 4.815 4.470 -0.000 0.000 0.267 3 S C -1.577 173.029 174.600 0.011 0.000 1.276 3 S CA -1.207 57.002 58.200 0.014 0.000 0.998 3 S CB 1.225 64.430 63.200 0.009 0.000 0.953 3 S HN 0.474 nan 8.310 nan 0.000 0.547 4 P HA -0.088 nan 4.420 nan 0.000 0.216 4 P C 1.457 178.757 177.300 0.000 0.000 1.150 4 P CA 1.807 64.908 63.100 0.002 0.000 0.837 4 P CB -0.375 31.326 31.700 0.000 0.000 0.786 5 A N 0.529 123.350 122.820 0.001 0.000 1.930 5 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 5 A C 2.043 179.628 177.584 0.002 0.000 1.175 5 A CA 1.867 53.904 52.037 0.001 0.000 0.627 5 A CB -1.221 17.778 19.000 -0.000 0.000 0.815 5 A HN 0.078 nan 8.150 nan 0.000 0.443 6 D N 0.072 120.476 120.400 0.007 0.000 2.117 6 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 6 D C 1.898 178.197 176.300 -0.001 0.000 0.987 6 D CA 1.455 55.463 54.000 0.014 0.000 0.829 6 D CB -0.266 40.555 40.800 0.035 0.000 0.961 6 D HN 0.522 nan 8.370 nan 0.000 0.460 7 K N 0.157 120.552 120.400 -0.007 0.000 2.026 7 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 7 K C 2.237 178.814 176.600 -0.038 0.000 1.048 7 K CA 1.268 57.535 56.287 -0.034 0.000 0.929 7 K CB -0.293 32.192 32.500 -0.026 0.000 0.713 7 K HN 0.029 nan 8.250 nan 0.000 0.439 8 T N 1.599 116.143 114.554 -0.016 0.000 2.720 8 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 8 T C 1.593 176.296 174.700 0.005 0.000 1.037 8 T CA 1.391 63.488 62.100 -0.004 0.000 1.144 8 T CB -0.250 68.620 68.868 0.002 0.000 0.864 8 T HN 0.201 nan 8.240 nan 0.000 0.444 9 N N 0.831 119.532 118.700 0.002 0.000 2.106 9 N HA -0.045 4.695 4.740 -0.000 0.000 0.188 9 N C 2.005 177.523 175.510 0.013 0.000 1.029 9 N CA 0.777 53.834 53.050 0.012 0.000 0.848 9 N CB -0.729 37.764 38.487 0.009 0.000 1.007 9 N HN 0.216 nan 8.380 nan 0.000 0.423 10 V N 1.335 121.232 119.914 -0.030 0.000 2.343 10 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 10 V C 2.207 178.277 176.094 -0.040 0.000 1.051 10 V CA 1.427 63.670 62.300 -0.094 0.000 1.036 10 V CB -0.395 31.252 31.823 -0.294 0.000 0.654 10 V HN 0.160 nan 8.190 nan 0.000 0.451 11 K N 0.755 121.138 120.400 -0.028 0.000 2.032 11 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 11 K C 2.253 178.994 176.600 0.235 0.000 1.048 11 K CA 1.762 58.094 56.287 0.074 0.000 0.927 11 K CB -0.925 31.590 32.500 0.024 0.000 0.712 11 K HN 0.458 nan 8.250 nan 0.000 0.441 12 A N 0.675 123.572 122.820 0.129 0.000 1.883 12 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 12 A C 2.349 179.995 177.584 0.104 0.000 1.186 12 A CA 2.233 54.336 52.037 0.110 0.000 0.624 12 A CB -1.132 17.907 19.000 0.065 0.000 0.822 12 A HN 0.339 nan 8.150 nan 0.000 0.444 13 A N -1.056 121.830 122.820 0.111 0.000 1.865 13 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 13 A C 2.027 179.680 177.584 0.116 0.000 1.191 13 A CA 1.881 53.987 52.037 0.116 0.000 0.623 13 A CB -1.228 17.852 19.000 0.134 0.000 0.826 13 A HN 1.019 nan 8.150 nan 0.000 0.444 14 W N 0.803 122.095 121.300 -0.013 0.000 2.317 14 W HA -0.137 4.523 4.660 0.000 0.000 0.318 14 W C 2.095 178.611 176.519 -0.005 0.000 1.227 14 W CA 2.430 59.765 57.345 -0.016 0.000 1.269 14 W CB -0.873 28.547 29.460 -0.066 0.000 1.155 14 W HN 0.277 nan 8.180 nan 0.000 0.484 15 G N 1.447 110.102 108.800 -0.242 0.000 2.599 15 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 15 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 15 G C 1.589 176.227 174.900 -0.438 0.000 1.193 15 G CA 1.757 46.503 45.100 -0.591 0.000 0.778 15 G HN 0.233 nan 8.290 nan 0.000 0.589 16 K N 0.335 120.622 120.400 -0.189 0.000 2.057 16 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 16 K C 2.608 179.149 176.600 -0.099 0.000 1.049 16 K CA 0.846 57.070 56.287 -0.104 0.000 0.931 16 K CB -1.253 31.240 32.500 -0.012 0.000 0.714 16 K HN 0.294 nan 8.250 nan 0.000 0.440 17 V N 1.029 120.886 119.914 -0.096 0.000 2.469 17 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 17 V C 1.844 177.820 176.094 -0.196 0.000 1.064 17 V CA 1.646 63.910 62.300 -0.059 0.000 1.066 17 V CB -1.455 30.367 31.823 -0.002 0.000 0.667 17 V HN 0.593 nan 8.190 nan 0.000 0.461 18 G N 0.276 108.861 108.800 -0.360 0.000 2.661 18 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.327 18 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.327 18 G C 1.060 175.773 174.900 -0.313 0.000 1.320 18 G CA 0.807 45.679 45.100 -0.380 0.000 0.997 18 G HN 1.184 nan 8.290 nan 0.000 0.543 19 A N -1.083 121.556 122.820 -0.303 0.000 2.248 19 A HA 0.151 4.471 4.320 -0.000 0.000 0.210 19 A C 1.751 179.057 177.584 -0.463 0.000 1.174 19 A CA 1.815 53.654 52.037 -0.330 0.000 0.750 19 A CB -0.492 18.319 19.000 -0.316 0.000 0.780 19 A HN 0.687 nan 8.150 nan 0.000 0.478 20 H N -0.940 117.860 119.070 -0.450 0.000 2.551 20 H HA 0.163 4.719 4.556 -0.000 0.000 0.266 20 H C 2.426 177.282 175.328 -0.787 0.000 0.964 20 H CA 0.711 56.306 56.048 -0.755 0.000 1.180 20 H CB -0.120 28.840 29.762 -1.336 0.000 1.408 20 H HN 0.558 nan 8.280 nan 0.000 0.563 21 A N 1.216 123.806 122.820 -0.383 0.000 1.894 21 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 21 A C 2.795 180.331 177.584 -0.081 0.000 1.237 21 A CA 2.206 54.145 52.037 -0.163 0.000 0.660 21 A CB -1.381 17.599 19.000 -0.034 0.000 0.835 21 A HN 0.479 nan 8.150 nan 0.000 0.461 22 G N -0.855 107.896 108.800 -0.082 0.000 2.491 22 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 22 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 22 G C 1.523 176.424 174.900 0.001 0.000 1.180 22 G CA 1.295 46.380 45.100 -0.025 0.000 0.774 22 G HN 0.750 nan 8.290 nan 0.000 0.562 23 E N -0.317 119.860 120.200 -0.038 0.000 2.077 23 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 23 E C 2.137 178.848 176.600 0.185 0.000 0.989 23 E CA 0.795 57.224 56.400 0.048 0.000 0.800 23 E CB -0.380 29.339 29.700 0.032 0.000 0.746 23 E HN 0.734 nan 8.360 nan 0.000 0.452 24 Y N -0.210 120.081 120.300 -0.015 0.000 2.293 24 Y HA -0.074 4.476 4.550 -0.000 0.000 0.291 24 Y C 2.538 178.444 175.900 0.011 0.000 1.137 24 Y CA 0.082 58.167 58.100 -0.025 0.000 1.202 24 Y CB -0.121 38.302 38.460 -0.061 0.000 0.990 24 Y HN 0.234 nan 8.280 nan 0.000 0.537 25 G N 0.112 109.014 108.800 0.171 0.000 2.408 25 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 25 G C 1.828 176.775 174.900 0.079 0.000 1.150 25 G CA 0.857 46.020 45.100 0.105 0.000 0.776 25 G HN 0.431 nan 8.290 nan 0.000 0.542 26 A N 0.722 123.600 122.820 0.096 0.000 1.898 26 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 26 A C 2.139 179.768 177.584 0.074 0.000 1.181 26 A CA 1.944 54.037 52.037 0.093 0.000 0.620 26 A CB -0.460 18.598 19.000 0.098 0.000 0.819 26 A HN 0.464 nan 8.150 nan 0.000 0.442 27 E N -0.041 120.216 120.200 0.096 0.000 2.110 27 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 27 E C 2.093 178.698 176.600 0.008 0.000 0.988 27 E CA 1.027 57.474 56.400 0.078 0.000 0.804 27 E CB -0.239 29.530 29.700 0.114 0.000 0.745 27 E HN 0.538 nan 8.360 nan 0.000 0.458 28 A N 1.170 123.987 122.820 -0.005 0.000 1.858 28 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 28 A C 2.223 179.719 177.584 -0.147 0.000 1.190 28 A CA 1.149 53.150 52.037 -0.061 0.000 0.617 28 A CB -0.734 18.247 19.000 -0.032 0.000 0.827 28 A HN 0.306 nan 8.150 nan 0.000 0.443 29 L N -0.739 120.371 121.223 -0.189 0.000 2.012 29 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 29 L C 2.720 179.273 176.870 -0.528 0.000 1.073 29 L CA 2.057 56.609 54.840 -0.479 0.000 0.748 29 L CB -0.525 41.326 42.059 -0.346 0.000 0.891 29 L HN 0.653 nan 8.230 nan 0.000 0.431 30 E N 0.357 120.486 120.200 -0.118 0.000 2.077 30 E HA -0.247 4.103 4.350 -0.000 0.000 0.193 30 E C 2.337 178.933 176.600 -0.007 0.000 0.989 30 E CA 1.097 57.536 56.400 0.065 0.000 0.800 30 E CB 0.054 29.837 29.700 0.138 0.000 0.746 30 E HN 0.312 nan 8.360 nan 0.000 0.452 31 R N -0.056 120.406 120.500 -0.063 0.000 2.117 31 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 31 R C 2.510 178.752 176.300 -0.097 0.000 1.143 31 R CA 1.926 57.977 56.100 -0.082 0.000 0.968 31 R CB -0.297 29.946 30.300 -0.095 0.000 0.863 31 R HN 0.370 nan 8.270 nan 0.000 0.444 32 M N -0.289 119.231 119.600 -0.133 0.000 2.099 32 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 32 M C 1.340 177.650 176.300 0.016 0.000 1.067 32 M CA 1.683 56.962 55.300 -0.036 0.000 1.124 32 M CB -0.021 32.440 32.600 -0.231 0.000 1.353 32 M HN 0.004 nan 8.290 nan 0.000 0.410 33 F N 0.691 120.639 119.950 -0.004 0.000 2.095 33 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 33 F C 2.065 177.846 175.800 -0.031 0.000 1.104 33 F CA 1.231 59.218 58.000 -0.021 0.000 1.232 33 F CB -1.334 37.625 39.000 -0.069 0.000 0.987 33 F HN 0.152 nan 8.300 nan 0.000 0.475 34 L N -0.932 120.364 121.223 0.122 0.000 2.044 34 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 34 L C 2.518 179.323 176.870 -0.109 0.000 1.075 34 L CA 1.571 56.416 54.840 0.009 0.000 0.747 34 L CB -1.296 40.751 42.059 -0.021 0.000 0.903 34 L HN -0.018 nan 8.230 nan 0.000 0.435 35 S N -1.527 114.011 115.700 -0.270 0.000 2.406 35 S HA 0.052 4.522 4.470 -0.000 0.000 0.228 35 S C 0.392 174.491 174.600 -0.835 0.000 1.020 35 S CA 0.682 58.481 58.200 -0.667 0.000 0.965 35 S CB -0.117 62.419 63.200 -1.106 0.000 0.798 35 S HN 0.256 nan 8.310 nan 0.000 0.488 36 F N 0.464 120.455 119.950 0.068 0.000 2.660 36 F HA 0.371 4.898 4.527 0.000 0.000 0.352 36 F C -2.204 173.664 175.800 0.113 0.000 1.257 36 F CA -2.084 55.962 58.000 0.077 0.000 1.200 36 F CB 1.268 40.307 39.000 0.065 0.000 1.473 36 F HN -0.035 nan 8.300 nan 0.000 0.561 37 P HA -0.245 nan 4.420 nan 0.000 0.217 37 P C 1.880 179.292 177.300 0.185 0.000 1.151 37 P CA 2.156 65.352 63.100 0.159 0.000 0.849 37 P CB -0.086 31.670 31.700 0.093 0.000 0.787 38 T N -3.594 111.077 114.554 0.195 0.000 2.849 38 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 38 T C 1.707 176.556 174.700 0.249 0.000 1.066 38 T CA 2.050 64.257 62.100 0.178 0.000 1.130 38 T CB -1.907 67.058 68.868 0.163 0.000 0.864 38 T HN 0.266 nan 8.240 nan 0.000 0.481 39 T N 0.076 114.828 114.554 0.330 0.000 2.962 39 T HA 0.036 4.386 4.350 -0.000 0.000 0.270 39 T C 1.784 176.816 174.700 0.552 0.000 1.088 39 T CA 0.666 63.039 62.100 0.454 0.000 1.127 39 T CB -0.472 68.617 68.868 0.368 0.000 0.883 39 T HN 0.487 nan 8.240 nan 0.000 0.493 40 K N 1.389 122.008 120.400 0.365 0.000 2.280 40 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 40 K C 2.612 179.305 176.600 0.156 0.000 1.047 40 K CA 1.632 58.020 56.287 0.169 0.000 0.942 40 K CB -0.580 31.916 32.500 -0.005 0.000 0.739 40 K HN 0.694 nan 8.250 nan 0.000 0.457 41 T N -1.725 112.891 114.554 0.103 0.000 3.025 41 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 41 T C 1.492 176.100 174.700 -0.154 0.000 1.126 41 T CA 0.838 62.899 62.100 -0.064 0.000 1.105 41 T CB -0.335 68.429 68.868 -0.173 0.000 0.884 41 T HN 0.207 nan 8.240 nan 0.000 0.522 42 Y N 0.089 120.447 120.300 0.098 0.000 2.546 42 Y HA 0.374 4.924 4.550 -0.000 0.000 0.287 42 Y C 0.437 176.051 175.900 -0.477 0.000 1.158 42 Y CA -0.494 57.517 58.100 -0.149 0.000 1.307 42 Y CB 0.054 38.384 38.460 -0.217 0.000 1.036 42 Y HN 0.255 nan 8.280 nan 0.000 0.532 43 F N -0.851 119.039 119.950 -0.101 0.000 2.739 43 F HA 0.361 4.888 4.527 0.000 0.000 0.345 43 F C -1.970 173.696 175.800 -0.224 0.000 1.373 43 F CA -2.775 54.988 58.000 -0.394 0.000 1.160 43 F CB 0.367 38.910 39.000 -0.763 0.000 1.137 43 F HN -0.091 nan 8.300 nan 0.000 0.524 44 P HA -0.196 nan 4.420 nan 0.000 0.216 44 P C 1.427 178.818 177.300 0.151 0.000 1.150 44 P CA 1.626 64.789 63.100 0.105 0.000 0.837 44 P CB -0.120 31.652 31.700 0.119 0.000 0.786 45 H N -2.760 116.411 119.070 0.167 0.000 2.543 45 H HA 0.193 4.749 4.556 -0.000 0.000 0.269 45 H C 0.088 175.564 175.328 0.248 0.000 1.005 45 H CA -0.343 55.807 56.048 0.169 0.000 1.146 45 H CB -1.110 28.733 29.762 0.136 0.000 1.353 45 H HN 0.158 nan 8.280 nan 0.000 0.595 46 F N 1.446 121.218 119.950 -0.296 0.000 2.425 46 F HA 0.194 4.721 4.527 0.000 0.000 0.331 46 F C 0.341 176.060 175.800 -0.136 0.000 1.085 46 F CA -1.260 56.617 58.000 -0.206 0.000 1.028 46 F CB 1.663 40.544 39.000 -0.197 0.000 1.177 46 F HN 0.036 nan 8.300 nan 0.000 0.487 47 D N 2.985 123.402 120.400 0.028 0.000 2.277 47 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 47 D C -0.019 176.286 176.300 0.009 0.000 1.134 47 D CA -0.094 53.907 54.000 0.002 0.000 0.863 47 D CB 0.794 41.583 40.800 -0.019 0.000 1.143 47 D HN 0.443 nan 8.370 nan 0.000 0.458 48 L N 3.084 124.277 121.223 -0.050 0.000 2.910 48 L HA 0.191 4.531 4.340 -0.000 0.000 0.252 48 L C 0.666 177.526 176.870 -0.017 0.000 1.195 48 L CA -0.431 54.345 54.840 -0.107 0.000 1.003 48 L CB -0.272 41.566 42.059 -0.368 0.000 1.328 48 L HN 0.380 nan 8.230 nan 0.000 0.540 49 S N -2.042 113.665 115.700 0.012 0.000 2.608 49 S HA 0.092 4.562 4.470 -0.000 0.000 0.261 49 S C 0.033 174.687 174.600 0.090 0.000 1.314 49 S CA -0.457 57.773 58.200 0.051 0.000 0.992 49 S CB 0.749 63.972 63.200 0.039 0.000 0.935 49 S HN 0.298 nan 8.310 nan 0.000 0.564 50 H N 0.051 119.137 119.070 0.027 0.000 2.815 50 H HA 0.413 4.969 4.556 -0.000 0.000 0.350 50 H C 1.601 176.949 175.328 0.034 0.000 1.080 50 H CA 1.416 57.485 56.048 0.036 0.000 1.433 50 H CB -0.005 29.772 29.762 0.026 0.000 1.432 50 H HN 1.156 nan 8.280 nan 0.000 0.592 51 G N 2.906 111.380 108.800 -0.542 0.000 2.184 51 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 51 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 51 G C 0.449 175.276 174.900 -0.122 0.000 0.975 51 G CA 0.545 45.450 45.100 -0.326 0.000 0.642 51 G HN 0.887 nan 8.290 nan 0.000 0.536 52 S N 0.527 116.188 115.700 -0.065 0.000 2.509 52 S HA 0.540 5.010 4.470 -0.000 0.000 0.287 52 S C 1.886 176.484 174.600 -0.002 0.000 1.248 52 S CA 0.708 58.898 58.200 -0.016 0.000 1.089 52 S CB 0.762 63.973 63.200 0.018 0.000 0.900 52 S HN 1.635 nan 8.310 nan 0.000 0.496 53 A N 4.944 127.756 122.820 -0.015 0.000 2.024 53 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 53 A C 2.099 179.688 177.584 0.010 0.000 1.164 53 A CA 1.717 53.751 52.037 -0.005 0.000 0.643 53 A CB -0.534 18.456 19.000 -0.017 0.000 0.806 53 A HN 0.929 nan 8.150 nan 0.000 0.451 54 Q N -0.706 119.081 119.800 -0.021 0.000 2.119 54 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 54 Q C 2.088 178.188 176.000 0.166 0.000 0.972 54 Q CA 1.541 57.305 55.803 -0.064 0.000 0.847 54 Q CB -0.255 28.285 28.738 -0.330 0.000 0.903 54 Q HN 0.514 nan 8.270 nan 0.000 0.433 55 V N 2.042 122.077 119.914 0.202 0.000 2.307 55 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 55 V C 2.362 178.593 176.094 0.228 0.000 1.045 55 V CA 1.822 64.296 62.300 0.290 0.000 1.024 55 V CB -0.730 31.227 31.823 0.224 0.000 0.651 55 V HN 0.400 nan 8.190 nan 0.000 0.449 56 K N 1.686 122.166 120.400 0.133 0.000 2.057 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 56 K C 2.092 178.763 176.600 0.119 0.000 1.049 56 K CA 2.295 58.641 56.287 0.099 0.000 0.931 56 K CB -1.091 31.437 32.500 0.046 0.000 0.714 56 K HN 0.422 nan 8.250 nan 0.000 0.440 57 G N 0.139 109.019 108.800 0.133 0.000 2.422 57 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 57 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 57 G C 1.465 176.490 174.900 0.208 0.000 1.146 57 G CA 1.103 46.285 45.100 0.136 0.000 0.769 57 G HN 0.543 nan 8.290 nan 0.000 0.547 58 H N 0.405 119.599 119.070 0.206 0.000 2.428 58 H HA 0.082 4.638 4.556 -0.000 0.000 0.296 58 H C 2.708 178.143 175.328 0.179 0.000 1.062 58 H CA 1.369 57.576 56.048 0.264 0.000 1.350 58 H CB -0.320 29.704 29.762 0.437 0.000 1.403 58 H HN 0.247 nan 8.280 nan 0.000 0.533 59 G N 0.105 109.011 108.800 0.177 0.000 2.448 59 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 59 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 59 G C 1.731 176.660 174.900 0.049 0.000 1.127 59 G CA 1.041 46.197 45.100 0.093 0.000 0.766 59 G HN 0.316 nan 8.290 nan 0.000 0.552 60 K N 1.030 121.459 120.400 0.047 0.000 2.025 60 K HA 0.030 4.350 4.320 -0.000 0.000 0.207 60 K C 2.367 178.976 176.600 0.014 0.000 1.049 60 K CA 1.315 57.620 56.287 0.030 0.000 0.933 60 K CB -0.293 32.227 32.500 0.034 0.000 0.714 60 K HN 0.256 nan 8.250 nan 0.000 0.438 61 K N -0.074 120.312 120.400 -0.024 0.000 2.057 61 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 61 K C 2.025 178.600 176.600 -0.042 0.000 1.049 61 K CA 1.490 57.747 56.287 -0.050 0.000 0.931 61 K CB -0.257 32.161 32.500 -0.137 0.000 0.714 61 K HN -0.047 nan 8.250 nan 0.000 0.440 62 V N 1.642 121.511 119.914 -0.075 0.000 2.261 62 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 62 V C 2.434 178.559 176.094 0.051 0.000 1.047 62 V CA 2.119 64.417 62.300 -0.005 0.000 1.015 62 V CB -0.785 31.043 31.823 0.008 0.000 0.642 62 V HN 0.379 nan 8.190 nan 0.000 0.446 63 A N -0.156 122.700 122.820 0.060 0.000 1.908 63 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 63 A C 1.977 179.626 177.584 0.108 0.000 1.181 63 A CA 2.221 54.316 52.037 0.096 0.000 0.627 63 A CB -0.675 18.372 19.000 0.079 0.000 0.818 63 A HN 0.560 nan 8.150 nan 0.000 0.445 64 D N -0.154 120.293 120.400 0.078 0.000 2.144 64 D HA -0.005 4.635 4.640 -0.000 0.000 0.200 64 D C 2.233 178.586 176.300 0.087 0.000 0.978 64 D CA 1.455 55.505 54.000 0.082 0.000 0.833 64 D CB -0.415 40.421 40.800 0.060 0.000 0.961 64 D HN 0.425 nan 8.370 nan 0.000 0.470 65 A N 0.521 123.389 122.820 0.081 0.000 1.930 65 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 65 A C 2.348 179.999 177.584 0.111 0.000 1.175 65 A CA 0.778 52.866 52.037 0.086 0.000 0.627 65 A CB -0.696 18.351 19.000 0.078 0.000 0.815 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 L N -0.785 120.521 121.223 0.138 0.000 2.093 66 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 66 L C 2.715 179.733 176.870 0.248 0.000 1.085 66 L CA 1.681 56.659 54.840 0.231 0.000 0.755 66 L CB -0.710 41.506 42.059 0.261 0.000 0.904 66 L HN 0.344 nan 8.230 nan 0.000 0.435 67 T N -0.959 113.689 114.554 0.157 0.000 2.821 67 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 67 T C 1.741 176.424 174.700 -0.027 0.000 1.046 67 T CA 1.384 63.514 62.100 0.050 0.000 1.139 67 T CB -0.307 68.631 68.868 0.116 0.000 0.871 67 T HN 0.392 nan 8.240 nan 0.000 0.454 68 N N 1.047 119.780 118.700 0.055 0.000 2.120 68 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 68 N C 2.187 177.768 175.510 0.118 0.000 1.024 68 N CA 1.279 54.378 53.050 0.082 0.000 0.852 68 N CB -0.173 38.386 38.487 0.121 0.000 1.003 68 N HN 0.359 nan 8.380 nan 0.000 0.424 69 A N 1.012 123.926 122.820 0.158 0.000 1.892 69 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 69 A C 2.486 180.213 177.584 0.238 0.000 1.188 69 A CA 1.512 53.683 52.037 0.223 0.000 0.631 69 A CB -0.923 18.232 19.000 0.258 0.000 0.822 69 A HN 0.227 nan 8.150 nan 0.000 0.447 70 V N -0.360 119.629 119.914 0.126 0.000 2.295 70 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 70 V C 2.965 178.899 176.094 -0.266 0.000 1.049 70 V CA 1.900 64.093 62.300 -0.179 0.000 1.024 70 V CB -1.024 30.547 31.823 -0.420 0.000 0.648 70 V HN 0.620 nan 8.190 nan 0.000 0.447 71 A N -1.880 120.739 122.820 -0.334 0.000 2.172 71 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 71 A C 1.341 178.586 177.584 -0.566 0.000 1.154 71 A CA 1.150 52.893 52.037 -0.489 0.000 0.701 71 A CB -0.386 18.295 19.000 -0.532 0.000 0.789 71 A HN 0.711 nan 8.150 nan 0.000 0.465 72 H N -1.688 117.344 119.070 -0.064 0.000 2.790 72 H HA 0.159 4.715 4.556 0.000 0.000 0.232 72 H C 1.065 176.394 175.328 0.003 0.000 1.313 72 H CA -0.030 56.000 56.048 -0.030 0.000 1.011 72 H CB 0.244 29.996 29.762 -0.017 0.000 2.105 72 H HN 0.154 nan 8.280 nan 0.000 0.580 73 V N 0.506 120.458 119.914 0.064 0.000 2.568 73 V HA -0.194 3.926 4.120 -0.000 0.000 0.253 73 V C 1.158 177.299 176.094 0.080 0.000 1.072 73 V CA 2.035 64.390 62.300 0.091 0.000 1.084 73 V CB 0.143 31.988 31.823 0.036 0.000 0.676 73 V HN 0.363 nan 8.190 nan 0.000 0.469 74 D N -0.472 119.963 120.400 0.059 0.000 2.340 74 D HA 0.085 4.725 4.640 -0.000 0.000 0.220 74 D C 0.423 176.748 176.300 0.041 0.000 1.039 74 D CA 0.544 54.570 54.000 0.043 0.000 0.866 74 D CB 0.333 41.151 40.800 0.030 0.000 0.913 74 D HN 0.494 nan 8.370 nan 0.000 0.523 75 D N -0.260 120.172 120.400 0.054 0.000 3.256 75 D HA 0.128 4.768 4.640 -0.000 0.000 0.332 75 D C 1.296 177.613 176.300 0.028 0.000 1.327 75 D CA -0.103 53.914 54.000 0.028 0.000 0.735 75 D CB -0.026 40.779 40.800 0.010 0.000 1.280 75 D HN -0.141 nan 8.370 nan 0.000 0.572 76 M N -0.109 119.515 119.600 0.039 0.000 2.213 76 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 76 M C -0.882 175.412 176.300 -0.010 0.000 1.062 76 M CA 1.543 56.861 55.300 0.030 0.000 1.105 76 M CB -0.934 31.680 32.600 0.024 0.000 1.385 76 M HN 0.090 nan 8.290 nan 0.000 0.417 77 P HA -0.159 nan 4.420 nan 0.000 0.215 77 P C 0.935 178.214 177.300 -0.035 0.000 1.157 77 P CA 1.404 64.483 63.100 -0.035 0.000 0.874 77 P CB -0.148 31.533 31.700 -0.032 0.000 0.790 78 N N -0.392 118.287 118.700 -0.035 0.000 2.080 78 N HA -0.133 4.607 4.740 -0.000 0.000 0.189 78 N C 1.644 177.119 175.510 -0.058 0.000 1.036 78 N CA 1.741 54.762 53.050 -0.048 0.000 0.846 78 N CB -1.013 37.438 38.487 -0.059 0.000 1.015 78 N HN -0.072 nan 8.380 nan 0.000 0.423 79 A N 0.336 123.118 122.820 -0.063 0.000 1.940 79 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 79 A C 2.014 179.588 177.584 -0.017 0.000 1.176 79 A CA 1.067 53.069 52.037 -0.060 0.000 0.631 79 A CB -0.668 18.324 19.000 -0.014 0.000 0.814 79 A HN 0.392 nan 8.150 nan 0.000 0.446 80 L N -0.586 120.629 121.223 -0.014 0.000 2.611 80 L HA 0.076 4.416 4.340 -0.000 0.000 0.229 80 L C 2.310 179.173 176.870 -0.013 0.000 1.137 80 L CA 0.350 55.184 54.840 -0.010 0.000 0.901 80 L CB -0.088 41.951 42.059 -0.033 0.000 1.098 80 L HN 0.413 nan 8.230 nan 0.000 0.456 81 S N 0.821 116.510 115.700 -0.018 0.000 2.359 81 S HA -0.224 4.246 4.470 -0.000 0.000 0.224 81 S C 2.232 176.833 174.600 0.001 0.000 1.035 81 S CA 1.676 59.866 58.200 -0.016 0.000 1.018 81 S CB 0.081 63.269 63.200 -0.020 0.000 0.876 81 S HN 0.530 nan 8.310 nan 0.000 0.448 82 A N 1.228 124.053 122.820 0.009 0.000 1.902 82 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 82 A C 2.235 179.847 177.584 0.045 0.000 1.181 82 A CA 1.323 53.372 52.037 0.019 0.000 0.623 82 A CB -0.765 18.244 19.000 0.016 0.000 0.818 82 A HN 0.565 nan 8.150 nan 0.000 0.443 83 L N 0.317 121.583 121.223 0.072 0.000 2.056 83 L HA -0.174 4.166 4.340 -0.000 0.000 0.207 83 L C 3.030 180.035 176.870 0.225 0.000 1.078 83 L CA 1.806 56.743 54.840 0.162 0.000 0.749 83 L CB -0.405 41.751 42.059 0.162 0.000 0.901 83 L HN 0.661 nan 8.230 nan 0.000 0.433 84 S N -1.669 114.081 115.700 0.084 0.000 2.428 84 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 84 S C 1.506 176.109 174.600 0.004 0.000 1.014 84 S CA 0.882 59.088 58.200 0.010 0.000 0.957 84 S CB -0.263 62.883 63.200 -0.091 0.000 0.784 84 S HN 0.349 nan 8.310 nan 0.000 0.499 85 D N 1.752 122.169 120.400 0.027 0.000 2.084 85 D HA -0.022 4.618 4.640 -0.000 0.000 0.194 85 D C 1.996 178.332 176.300 0.060 0.000 0.990 85 D CA 0.867 54.896 54.000 0.048 0.000 0.826 85 D CB -0.489 40.335 40.800 0.040 0.000 0.971 85 D HN 0.279 nan 8.370 nan 0.000 0.453 86 L N 0.369 121.612 121.223 0.033 0.000 2.012 86 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 86 L C 2.209 179.044 176.870 -0.059 0.000 1.073 86 L CA 1.793 56.615 54.840 -0.030 0.000 0.748 86 L CB -0.366 41.642 42.059 -0.083 0.000 0.891 86 L HN 0.154 nan 8.230 nan 0.000 0.431 87 H N -0.841 118.251 119.070 0.037 0.000 2.357 87 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 87 H C 2.116 177.446 175.328 0.003 0.000 1.082 87 H CA 1.580 57.666 56.048 0.064 0.000 1.342 87 H CB -0.029 29.840 29.762 0.177 0.000 1.389 87 H HN 0.475 nan 8.280 nan 0.000 0.511 88 A N 0.103 122.875 122.820 -0.080 0.000 1.850 88 A HA -0.135 4.185 4.320 -0.000 0.000 0.212 88 A C 2.045 179.651 177.584 0.037 0.000 1.208 88 A CA 1.164 52.964 52.037 -0.396 0.000 0.609 88 A CB -0.631 17.782 19.000 -0.978 0.000 0.860 88 A HN 0.394 nan 8.150 nan 0.000 0.448 89 H N 0.111 119.158 119.070 -0.037 0.000 2.253 89 H HA -0.118 4.438 4.556 0.000 0.000 0.296 89 H C 2.107 177.465 175.328 0.049 0.000 1.067 89 H CA 2.204 58.269 56.048 0.029 0.000 1.245 89 H CB -0.202 29.559 29.762 -0.001 0.000 1.364 89 H HN 0.504 nan 8.280 nan 0.000 0.494 90 K N 0.077 120.585 120.400 0.181 0.000 2.044 90 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 90 K C 2.415 179.070 176.600 0.091 0.000 1.049 90 K CA 0.790 57.128 56.287 0.086 0.000 0.945 90 K CB 0.039 32.538 32.500 -0.002 0.000 0.724 90 K HN 0.178 nan 8.250 nan 0.000 0.440 91 L N 0.610 121.882 121.223 0.083 0.000 2.418 91 L HA 0.093 4.433 4.340 -0.000 0.000 0.218 91 L C 0.146 177.156 176.870 0.233 0.000 1.125 91 L CA -0.000 54.907 54.840 0.111 0.000 0.835 91 L CB 0.005 42.075 42.059 0.018 0.000 0.953 91 L HN 0.165 nan 8.230 nan 0.000 0.454 92 R N -0.165 120.496 120.500 0.269 0.000 3.333 92 R HA -0.130 4.210 4.340 -0.000 0.000 0.256 92 R C -0.587 175.980 176.300 0.444 0.000 1.010 92 R CA 0.168 56.494 56.100 0.377 0.000 0.680 92 R CB -2.809 27.654 30.300 0.272 0.000 1.102 92 R HN 0.103 nan 8.270 nan 0.000 0.440 93 V N 1.974 122.125 119.914 0.395 0.000 2.415 93 V HA -0.001 4.119 4.120 -0.000 0.000 0.267 93 V C 1.229 177.552 176.094 0.381 0.000 1.042 93 V CA -0.375 62.033 62.300 0.181 0.000 1.000 93 V CB 1.070 32.901 31.823 0.013 0.000 1.015 93 V HN 0.186 nan 8.190 nan 0.000 0.478 94 D N 9.166 129.731 120.400 0.275 0.000 2.586 94 D HA -0.038 4.602 4.640 -0.000 0.000 0.234 94 D C -0.908 175.563 176.300 0.283 0.000 1.132 94 D CA -1.193 52.940 54.000 0.223 0.000 0.860 94 D CB 1.577 42.496 40.800 0.198 0.000 1.159 94 D HN 0.285 nan 8.370 nan 0.000 0.490 95 P HA -0.191 nan 4.420 nan 0.000 0.217 95 P C 1.637 179.120 177.300 0.305 0.000 1.148 95 P CA 0.451 63.785 63.100 0.390 0.000 0.828 95 P CB 0.249 32.070 31.700 0.203 0.000 0.783 96 V N 0.563 120.564 119.914 0.145 0.000 2.568 96 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 96 V C 1.947 178.044 176.094 0.006 0.000 1.072 96 V CA 2.066 64.403 62.300 0.061 0.000 1.084 96 V CB -1.526 30.309 31.823 0.021 0.000 0.676 96 V HN 0.120 nan 8.190 nan 0.000 0.469 97 N N -0.824 117.866 118.700 -0.017 0.000 2.381 97 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 97 N C 1.548 176.890 175.510 -0.280 0.000 1.025 97 N CA 1.223 54.169 53.050 -0.174 0.000 0.888 97 N CB -0.205 38.134 38.487 -0.246 0.000 0.965 97 N HN 0.516 nan 8.380 nan 0.000 0.438 98 F N 1.431 121.338 119.950 -0.072 0.000 2.186 98 F HA -0.026 4.501 4.527 -0.000 0.000 0.299 98 F C 2.131 177.886 175.800 -0.076 0.000 1.090 98 F CA 0.933 58.884 58.000 -0.081 0.000 1.307 98 F CB -0.018 38.933 39.000 -0.082 0.000 1.019 98 F HN -0.091 nan 8.300 nan 0.000 0.489 99 K N 0.216 120.653 120.400 0.061 0.000 2.148 99 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 99 K C 1.950 178.504 176.600 -0.076 0.000 1.050 99 K CA 1.022 57.310 56.287 0.002 0.000 0.942 99 K CB -0.273 32.213 32.500 -0.024 0.000 0.724 99 K HN 0.295 nan 8.250 nan 0.000 0.446 100 L N 0.419 121.520 121.223 -0.205 0.000 2.056 100 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 100 L C 2.373 179.185 176.870 -0.097 0.000 1.078 100 L CA 0.590 55.201 54.840 -0.382 0.000 0.749 100 L CB -0.478 41.215 42.059 -0.609 0.000 0.901 100 L HN 0.154 nan 8.230 nan 0.000 0.433 101 L N -0.562 120.603 121.223 -0.097 0.000 2.109 101 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 101 L C 2.544 179.414 176.870 -0.000 0.000 1.086 101 L CA 1.584 56.386 54.840 -0.064 0.000 0.760 101 L CB -0.470 41.506 42.059 -0.139 0.000 0.910 101 L HN 0.053 nan 8.230 nan 0.000 0.437 102 S N -1.139 114.580 115.700 0.032 0.000 2.368 102 S HA -0.265 4.205 4.470 -0.000 0.000 0.225 102 S C 1.928 176.597 174.600 0.115 0.000 1.030 102 S CA 1.467 59.713 58.200 0.076 0.000 0.999 102 S CB -0.614 62.638 63.200 0.087 0.000 0.844 102 S HN 0.776 nan 8.310 nan 0.000 0.459 103 H N 0.774 119.866 119.070 0.037 0.000 2.321 103 H HA -0.054 4.502 4.556 0.000 0.000 0.300 103 H C 2.122 177.490 175.328 0.066 0.000 1.087 103 H CA 1.803 57.892 56.048 0.068 0.000 1.319 103 H CB -0.878 28.925 29.762 0.069 0.000 1.379 103 H HN 0.354 nan 8.280 nan 0.000 0.501 104 C N 0.243 119.501 119.300 -0.071 0.000 2.411 104 C HA -0.068 4.392 4.460 -0.000 0.000 0.279 104 C C 2.972 177.879 174.990 -0.138 0.000 1.288 104 C CA 0.905 59.834 59.018 -0.149 0.000 1.764 104 C CB -1.201 26.529 27.740 -0.016 0.000 1.974 104 C HN 0.565 nan 8.230 nan 0.000 0.498 105 L N -0.483 120.705 121.223 -0.058 0.000 2.141 105 L HA -0.118 4.222 4.340 -0.000 0.000 0.209 105 L C 2.482 179.326 176.870 -0.044 0.000 1.094 105 L CA 0.774 55.605 54.840 -0.016 0.000 0.763 105 L CB -0.462 41.629 42.059 0.053 0.000 0.908 105 L HN 0.260 nan 8.230 nan 0.000 0.437 106 L N -0.857 120.333 121.223 -0.055 0.000 2.027 106 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 106 L C 2.442 179.096 176.870 -0.361 0.000 1.074 106 L CA 1.476 56.268 54.840 -0.079 0.000 0.745 106 L CB -0.688 41.409 42.059 0.064 0.000 0.898 106 L HN -0.042 nan 8.230 nan 0.000 0.433 107 V N -0.830 118.860 119.914 -0.374 0.000 2.332 107 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 107 V C 2.444 178.304 176.094 -0.389 0.000 1.055 107 V CA 2.187 64.235 62.300 -0.419 0.000 1.038 107 V CB -1.015 30.565 31.823 -0.405 0.000 0.651 107 V HN 0.488 nan 8.190 nan 0.000 0.450 108 T N 0.424 114.807 114.554 -0.285 0.000 2.708 108 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 108 T C 1.876 176.406 174.700 -0.282 0.000 1.037 108 T CA 1.599 63.560 62.100 -0.232 0.000 1.146 108 T CB -0.299 68.500 68.868 -0.114 0.000 0.865 108 T HN 0.313 nan 8.240 nan 0.000 0.435 109 L N 0.813 121.874 121.223 -0.270 0.000 2.017 109 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 109 L C 3.116 179.728 176.870 -0.431 0.000 1.073 109 L CA 1.328 56.026 54.840 -0.238 0.000 0.745 109 L CB -0.801 41.206 42.059 -0.087 0.000 0.894 109 L HN 0.238 nan 8.230 nan 0.000 0.432 110 A N 0.210 122.504 122.820 -0.877 0.000 1.908 110 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 110 A C 2.473 179.761 177.584 -0.494 0.000 1.181 110 A CA 1.938 53.353 52.037 -1.036 0.000 0.627 110 A CB -0.791 17.410 19.000 -1.331 0.000 0.818 110 A HN 0.424 nan 8.150 nan 0.000 0.445 111 A N -2.256 120.284 122.820 -0.468 0.000 2.121 111 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 111 A C 1.852 179.111 177.584 -0.540 0.000 1.154 111 A CA 1.461 53.222 52.037 -0.459 0.000 0.679 111 A CB -0.568 18.129 19.000 -0.505 0.000 0.795 111 A HN 0.686 nan 8.150 nan 0.000 0.458 112 H N -2.002 116.851 119.070 -0.363 0.000 3.046 112 H HA 0.337 4.893 4.556 -0.000 0.000 0.262 112 H C -0.399 174.822 175.328 -0.179 0.000 1.044 112 H CA 0.214 56.060 56.048 -0.336 0.000 1.209 112 H CB 0.533 29.893 29.762 -0.670 0.000 1.507 112 H HN 0.326 nan 8.280 nan 0.000 0.507 113 L N 1.983 123.182 121.223 -0.039 0.000 2.556 113 L HA 0.251 4.591 4.340 -0.000 0.000 0.243 113 L C -1.920 174.981 176.870 0.052 0.000 1.331 113 L CA -1.497 53.362 54.840 0.032 0.000 0.927 113 L CB 1.796 43.904 42.059 0.081 0.000 1.219 113 L HN -0.122 nan 8.230 nan 0.000 0.490 114 P HA -0.243 nan 4.420 nan 0.000 0.213 114 P C 1.577 178.918 177.300 0.069 0.000 1.170 114 P CA 1.701 64.822 63.100 0.035 0.000 0.902 114 P CB 0.388 32.092 31.700 0.007 0.000 0.789 115 A N -0.422 122.430 122.820 0.054 0.000 1.968 115 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 115 A C 2.088 179.714 177.584 0.070 0.000 1.169 115 A CA 1.275 53.344 52.037 0.053 0.000 0.638 115 A CB -0.841 18.180 19.000 0.035 0.000 0.812 115 A HN 0.121 nan 8.150 nan 0.000 0.446 116 E N -0.631 119.624 120.200 0.092 0.000 2.046 116 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 116 E C 0.434 177.124 176.600 0.149 0.000 0.982 116 E CA 0.378 56.843 56.400 0.109 0.000 0.800 116 E CB -0.586 29.186 29.700 0.120 0.000 0.756 116 E HN 0.528 nan 8.360 nan 0.000 0.449 117 F N 4.053 124.014 119.950 0.017 0.000 2.546 117 F HA -0.040 4.487 4.527 -0.000 0.000 0.379 117 F C 0.615 176.444 175.800 0.047 0.000 1.179 117 F CA -0.008 58.005 58.000 0.022 0.000 1.337 117 F CB -0.804 38.183 39.000 -0.023 0.000 1.764 117 F HN -0.187 nan 8.300 nan 0.000 0.673 118 T N 0.497 115.002 114.554 -0.083 0.000 2.816 118 T HA 0.271 4.621 4.350 -0.000 0.000 0.282 118 T C -1.486 173.112 174.700 -0.171 0.000 0.993 118 T CA -1.698 60.355 62.100 -0.078 0.000 0.994 118 T CB 1.265 70.112 68.868 -0.035 0.000 1.025 118 T HN 0.032 nan 8.240 nan 0.000 0.529 119 P HA -0.092 nan 4.420 nan 0.000 0.216 119 P C 1.679 178.891 177.300 -0.147 0.000 1.153 119 P CA 1.683 64.713 63.100 -0.118 0.000 0.858 119 P CB -0.328 31.329 31.700 -0.072 0.000 0.789 120 A N -0.771 121.989 122.820 -0.100 0.000 1.877 120 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 120 A C 2.325 179.865 177.584 -0.074 0.000 1.186 120 A CA 1.866 53.857 52.037 -0.078 0.000 0.620 120 A CB -1.673 17.299 19.000 -0.046 0.000 0.822 120 A HN 0.039 nan 8.150 nan 0.000 0.443 121 V N -0.275 119.589 119.914 -0.085 0.000 2.427 121 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 121 V C 2.418 178.465 176.094 -0.078 0.000 1.051 121 V CA 2.191 64.456 62.300 -0.059 0.000 1.048 121 V CB -1.132 30.667 31.823 -0.040 0.000 0.666 121 V HN 0.865 nan 8.190 nan 0.000 0.456 122 H N 0.285 119.098 119.070 -0.428 0.000 2.387 122 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 122 H C 2.233 177.463 175.328 -0.163 0.000 1.090 122 H CA 1.309 57.019 56.048 -0.563 0.000 1.332 122 H CB 0.158 29.347 29.762 -0.955 0.000 1.386 122 H HN 0.423 nan 8.280 nan 0.000 0.516 123 A N 0.177 122.933 122.820 -0.108 0.000 1.898 123 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 123 A C 2.599 180.193 177.584 0.018 0.000 1.181 123 A CA 1.546 53.528 52.037 -0.092 0.000 0.620 123 A CB -0.699 18.232 19.000 -0.115 0.000 0.819 123 A HN 0.472 nan 8.150 nan 0.000 0.442 124 S N -0.028 115.689 115.700 0.029 0.000 2.356 124 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 124 S C 1.849 176.533 174.600 0.140 0.000 1.032 124 S CA 1.442 59.682 58.200 0.066 0.000 1.005 124 S CB -0.481 62.742 63.200 0.039 0.000 0.867 124 S HN 0.495 nan 8.310 nan 0.000 0.449 125 L N 1.150 122.471 121.223 0.163 0.000 2.083 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 125 L C 2.391 179.436 176.870 0.291 0.000 1.083 125 L CA 1.619 56.614 54.840 0.259 0.000 0.752 125 L CB -0.624 41.608 42.059 0.289 0.000 0.899 125 L HN 0.328 nan 8.230 nan 0.000 0.433 126 D N 0.171 120.719 120.400 0.247 0.000 2.097 126 D HA -0.206 4.434 4.640 -0.000 0.000 0.195 126 D C 2.140 178.533 176.300 0.155 0.000 0.989 126 D CA 1.412 55.540 54.000 0.214 0.000 0.827 126 D CB 0.150 41.061 40.800 0.185 0.000 0.966 126 D HN 0.126 nan 8.370 nan 0.000 0.456 127 K N -0.876 119.606 120.400 0.137 0.000 2.097 127 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 127 K C 1.995 178.679 176.600 0.140 0.000 1.050 127 K CA 0.863 57.215 56.287 0.108 0.000 0.938 127 K CB -0.301 32.251 32.500 0.087 0.000 0.718 127 K HN 0.233 nan 8.250 nan 0.000 0.442 128 F N 1.775 121.754 119.950 0.049 0.000 2.146 128 F HA -0.113 4.414 4.527 0.000 0.000 0.298 128 F C 1.639 177.467 175.800 0.048 0.000 1.096 128 F CA 1.246 59.272 58.000 0.044 0.000 1.275 128 F CB -0.191 38.841 39.000 0.054 0.000 1.008 128 F HN -0.140 nan 8.300 nan 0.000 0.480 129 L N 0.002 121.201 121.223 -0.040 0.000 2.141 129 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 129 L C 2.736 179.533 176.870 -0.123 0.000 1.094 129 L CA 0.967 55.714 54.840 -0.154 0.000 0.763 129 L CB -1.112 40.978 42.059 0.051 0.000 0.908 129 L HN 0.278 nan 8.230 nan 0.000 0.437 130 A N -0.553 122.238 122.820 -0.048 0.000 1.929 130 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 130 A C 2.496 180.022 177.584 -0.097 0.000 1.176 130 A CA 1.683 53.694 52.037 -0.043 0.000 0.628 130 A CB -0.404 18.596 19.000 -0.001 0.000 0.816 130 A HN 0.364 nan 8.150 nan 0.000 0.444 131 S N -0.130 115.500 115.700 -0.116 0.000 2.368 131 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 131 S C 1.859 176.337 174.600 -0.203 0.000 1.030 131 S CA 1.405 59.529 58.200 -0.127 0.000 0.999 131 S CB -0.534 62.617 63.200 -0.081 0.000 0.844 131 S HN 0.320 nan 8.310 nan 0.000 0.459 132 V N 1.905 121.618 119.914 -0.334 0.000 2.343 132 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 132 V C 2.482 178.420 176.094 -0.260 0.000 1.051 132 V CA 1.918 64.017 62.300 -0.336 0.000 1.036 132 V CB -0.919 30.620 31.823 -0.474 0.000 0.654 132 V HN 0.436 nan 8.190 nan 0.000 0.451 133 S N -0.477 115.090 115.700 -0.222 0.000 2.382 133 S HA -0.200 4.270 4.470 -0.000 0.000 0.228 133 S C 2.079 176.454 174.600 -0.375 0.000 1.027 133 S CA 1.892 59.927 58.200 -0.276 0.000 0.991 133 S CB -0.403 62.751 63.200 -0.076 0.000 0.823 133 S HN 0.686 nan 8.310 nan 0.000 0.469 134 T N 2.201 116.616 114.554 -0.231 0.000 2.652 134 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 134 T C 1.959 176.525 174.700 -0.222 0.000 1.039 134 T CA 1.397 63.382 62.100 -0.192 0.000 1.153 134 T CB -0.504 68.293 68.868 -0.118 0.000 0.863 134 T HN 0.190 nan 8.240 nan 0.000 0.428 135 V N 1.549 121.339 119.914 -0.205 0.000 2.332 135 V HA -0.128 3.992 4.120 -0.000 0.000 0.248 135 V C 2.451 178.395 176.094 -0.250 0.000 1.055 135 V CA 1.492 63.682 62.300 -0.184 0.000 1.038 135 V CB -0.673 31.064 31.823 -0.144 0.000 0.651 135 V HN 0.452 nan 8.190 nan 0.000 0.450 136 L N 0.554 121.555 121.223 -0.370 0.000 2.362 136 L HA -0.096 4.244 4.340 -0.000 0.000 0.219 136 L C 2.156 178.654 176.870 -0.620 0.000 1.134 136 L CA 1.745 56.295 54.840 -0.483 0.000 0.807 136 L CB -0.611 41.071 42.059 -0.628 0.000 0.927 136 L HN 0.599 nan 8.230 nan 0.000 0.447 137 T N -5.697 108.495 114.554 -0.603 0.000 3.092 137 T HA 0.037 4.387 4.350 -0.000 0.000 0.258 137 T C 1.689 176.226 174.700 -0.272 0.000 1.031 137 T CA 0.374 62.192 62.100 -0.469 0.000 0.925 137 T CB 0.201 68.894 68.868 -0.291 0.000 1.036 137 T HN 0.278 nan 8.240 nan 0.000 0.544 138 S N 1.649 117.204 115.700 -0.241 0.000 2.453 138 S HA 0.022 4.492 4.470 -0.000 0.000 0.231 138 S C 1.602 176.131 174.600 -0.119 0.000 1.005 138 S CA 0.101 58.219 58.200 -0.137 0.000 0.949 138 S CB -0.322 62.807 63.200 -0.118 0.000 0.774 138 S HN 0.236 nan 8.310 nan 0.000 0.510 139 K N 0.949 121.233 120.400 -0.194 0.000 2.437 139 K HA 0.218 4.538 4.320 -0.000 0.000 0.198 139 K C -0.664 175.849 176.600 -0.146 0.000 1.024 139 K CA -0.295 55.904 56.287 -0.146 0.000 1.148 139 K CB -0.603 31.825 32.500 -0.120 0.000 0.860 139 K HN 0.579 nan 8.250 nan 0.000 0.515 140 Y N 3.029 123.295 120.300 -0.056 0.000 2.713 140 Y HA -0.125 4.425 4.550 0.000 0.000 0.341 140 Y C 1.230 177.087 175.900 -0.072 0.000 1.167 140 Y CA -0.140 57.925 58.100 -0.058 0.000 1.503 140 Y CB 0.216 38.654 38.460 -0.037 0.000 1.199 140 Y HN 0.112 nan 8.280 nan 0.000 0.525 141 R N 0.000 120.551 120.500 0.084 0.000 2.786 141 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 141 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 141 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535