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 1j3y_1_G 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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 4.107 125.348 121.223 0.030 0.000 2.313 2 L HA 0.476 4.816 4.340 0.000 0.000 0.282 2 L C 0.940 177.828 176.870 0.030 0.000 1.092 2 L CA 0.090 54.957 54.840 0.045 0.000 0.831 2 L CB 1.466 43.573 42.059 0.079 0.000 1.159 2 L HN 0.878 nan 8.230 nan 0.000 0.442 3 S N 3.222 118.935 115.700 0.022 0.000 2.624 3 S HA 0.295 4.765 4.470 0.000 0.000 0.263 3 S C -1.817 172.790 174.600 0.011 0.000 1.287 3 S CA -1.103 57.105 58.200 0.013 0.000 0.990 3 S CB 1.134 64.338 63.200 0.007 0.000 0.950 3 S HN 0.385 nan 8.310 nan 0.000 0.561 4 P HA -0.048 nan 4.420 nan 0.000 0.215 4 P C 1.592 178.891 177.300 -0.001 0.000 1.153 4 P CA 1.955 65.056 63.100 0.002 0.000 0.853 4 P CB -0.259 31.442 31.700 0.000 0.000 0.788 5 A N -0.269 122.550 122.820 -0.001 0.000 1.933 5 A HA -0.225 4.095 4.320 0.000 0.000 0.218 5 A C 2.010 179.591 177.584 -0.004 0.000 1.175 5 A CA 1.969 54.004 52.037 -0.004 0.000 0.628 5 A CB -1.368 17.629 19.000 -0.005 0.000 0.814 5 A HN 0.099 nan 8.150 nan 0.000 0.444 6 D N -0.059 120.342 120.400 0.002 0.000 2.097 6 D HA -0.133 4.507 4.640 0.000 0.000 0.195 6 D C 1.930 178.225 176.300 -0.010 0.000 0.989 6 D CA 1.501 55.506 54.000 0.009 0.000 0.827 6 D CB -0.259 40.560 40.800 0.032 0.000 0.966 6 D HN 0.504 nan 8.370 nan 0.000 0.456 7 K N 0.061 120.454 120.400 -0.011 0.000 2.057 7 K HA -0.069 4.251 4.320 0.000 0.000 0.207 7 K C 2.215 178.784 176.600 -0.050 0.000 1.049 7 K CA 1.218 57.482 56.287 -0.038 0.000 0.931 7 K CB -0.188 32.302 32.500 -0.017 0.000 0.714 7 K HN 0.025 nan 8.250 nan 0.000 0.440 8 T N 1.413 115.951 114.554 -0.027 0.000 2.746 8 T HA -0.096 4.254 4.350 0.000 0.000 0.267 8 T C 1.561 176.250 174.700 -0.019 0.000 1.039 8 T CA 1.309 63.396 62.100 -0.021 0.000 1.142 8 T CB -0.241 68.620 68.868 -0.011 0.000 0.866 8 T HN 0.195 nan 8.240 nan 0.000 0.444 9 N N 0.860 119.550 118.700 -0.018 0.000 2.120 9 N HA -0.048 4.692 4.740 0.000 0.000 0.188 9 N C 1.960 177.465 175.510 -0.010 0.000 1.024 9 N CA 0.710 53.755 53.050 -0.007 0.000 0.852 9 N CB -0.688 37.796 38.487 -0.006 0.000 1.003 9 N HN 0.203 nan 8.380 nan 0.000 0.424 10 V N 1.590 121.466 119.914 -0.063 0.000 2.358 10 V HA -0.178 3.942 4.120 0.000 0.000 0.246 10 V C 2.163 178.203 176.094 -0.090 0.000 1.047 10 V CA 1.460 63.671 62.300 -0.148 0.000 1.035 10 V CB -0.326 31.240 31.823 -0.428 0.000 0.658 10 V HN 0.291 nan 8.190 nan 0.000 0.452 11 K N 0.166 120.518 120.400 -0.080 0.000 2.097 11 K HA -0.124 4.196 4.320 0.000 0.000 0.206 11 K C 2.309 178.936 176.600 0.045 0.000 1.049 11 K CA 1.424 57.704 56.287 -0.012 0.000 0.933 11 K CB -0.410 32.074 32.500 -0.026 0.000 0.717 11 K HN 0.475 nan 8.250 nan 0.000 0.442 12 A N 1.587 124.426 122.820 0.031 0.000 1.858 12 A HA -0.155 4.165 4.320 0.000 0.000 0.216 12 A C 2.391 180.017 177.584 0.071 0.000 1.190 12 A CA 2.021 54.083 52.037 0.042 0.000 0.617 12 A CB -0.798 18.220 19.000 0.030 0.000 0.827 12 A HN 0.340 nan 8.150 nan 0.000 0.443 13 A N -1.883 120.997 122.820 0.100 0.000 1.873 13 A HA -0.158 4.162 4.320 0.000 0.000 0.215 13 A C 2.164 179.852 177.584 0.173 0.000 1.186 13 A CA 1.283 53.407 52.037 0.146 0.000 0.616 13 A CB -0.862 18.254 19.000 0.194 0.000 0.823 13 A HN 0.819 nan 8.150 nan 0.000 0.442 14 W N 0.737 122.036 121.300 -0.002 0.000 2.402 14 W HA -0.096 4.564 4.660 0.000 0.000 0.286 14 W C 2.096 178.620 176.519 0.008 0.000 1.221 14 W CA 1.217 58.565 57.345 0.005 0.000 1.257 14 W CB -0.274 29.154 29.460 -0.054 0.000 1.120 14 W HN 0.414 nan 8.180 nan 0.000 0.551 15 G N 0.963 109.820 108.800 0.095 0.000 2.440 15 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 15 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 15 G C 1.574 176.447 174.900 -0.045 0.000 1.154 15 G CA 0.791 45.901 45.100 0.016 0.000 0.767 15 G HN 0.034 nan 8.290 nan 0.000 0.552 16 K N 0.380 120.766 120.400 -0.022 0.000 2.148 16 K HA 0.047 4.367 4.320 0.000 0.000 0.204 16 K C 2.609 179.176 176.600 -0.056 0.000 1.050 16 K CA 0.414 56.691 56.287 -0.016 0.000 0.942 16 K CB -0.756 31.760 32.500 0.026 0.000 0.724 16 K HN 0.283 nan 8.250 nan 0.000 0.446 17 V N 0.825 120.642 119.914 -0.161 0.000 2.282 17 V HA -0.266 3.854 4.120 0.000 0.000 0.249 17 V C 1.928 177.816 176.094 -0.344 0.000 1.057 17 V CA 1.981 64.086 62.300 -0.326 0.000 1.032 17 V CB -1.285 30.061 31.823 -0.794 0.000 0.645 17 V HN 0.589 nan 8.190 nan 0.000 0.447 18 G N 0.130 108.744 108.800 -0.310 0.000 2.685 18 G HA2 -0.399 3.561 3.960 0.000 0.000 0.329 18 G HA3 -0.399 3.561 3.960 0.000 0.000 0.329 18 G C 1.166 175.901 174.900 -0.275 0.000 1.271 18 G CA 1.027 45.995 45.100 -0.220 0.000 1.003 18 G HN 1.240 nan 8.290 nan 0.000 0.549 19 A N -1.108 121.542 122.820 -0.283 0.000 2.216 19 A HA 0.134 4.454 4.320 0.000 0.000 0.214 19 A C 1.779 179.058 177.584 -0.507 0.000 1.160 19 A CA 1.897 53.723 52.037 -0.352 0.000 0.725 19 A CB -0.465 18.323 19.000 -0.353 0.000 0.784 19 A HN 0.712 nan 8.150 nan 0.000 0.472 20 H N -0.953 117.804 119.070 -0.521 0.000 2.539 20 H HA 0.235 4.791 4.556 0.000 0.000 0.267 20 H C 2.321 177.111 175.328 -0.896 0.000 0.982 20 H CA 0.623 56.177 56.048 -0.822 0.000 1.146 20 H CB -0.066 28.839 29.762 -1.428 0.000 1.382 20 H HN 0.558 nan 8.280 nan 0.000 0.577 21 A N 1.171 123.665 122.820 -0.544 0.000 1.884 21 A HA -0.209 4.111 4.320 0.000 0.000 0.219 21 A C 2.788 180.283 177.584 -0.149 0.000 1.197 21 A CA 1.930 53.735 52.037 -0.387 0.000 0.637 21 A CB -1.258 17.610 19.000 -0.220 0.000 0.827 21 A HN 0.465 nan 8.150 nan 0.000 0.450 22 G N -0.753 107.979 108.800 -0.114 0.000 2.446 22 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 22 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 22 G C 1.512 176.405 174.900 -0.012 0.000 1.168 22 G CA 1.223 46.301 45.100 -0.035 0.000 0.771 22 G HN 0.718 nan 8.290 nan 0.000 0.551 23 E N -0.673 119.493 120.200 -0.058 0.000 2.077 23 E HA -0.178 4.172 4.350 0.000 0.000 0.193 23 E C 2.172 178.871 176.600 0.165 0.000 0.989 23 E CA 0.914 57.335 56.400 0.035 0.000 0.800 23 E CB -0.215 29.503 29.700 0.030 0.000 0.746 23 E HN 0.493 nan 8.360 nan 0.000 0.452 24 Y N 0.177 120.426 120.300 -0.085 0.000 2.242 24 Y HA 0.035 4.585 4.550 0.000 0.000 0.291 24 Y C 2.524 178.426 175.900 0.002 0.000 1.137 24 Y CA 0.923 58.964 58.100 -0.099 0.000 1.181 24 Y CB -1.251 37.090 38.460 -0.199 0.000 0.989 24 Y HN 0.166 nan 8.280 nan 0.000 0.527 25 G N -0.113 108.803 108.800 0.193 0.000 2.446 25 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 25 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 25 G C 1.989 176.952 174.900 0.105 0.000 1.168 25 G CA 1.371 46.563 45.100 0.154 0.000 0.771 25 G HN 0.444 nan 8.290 nan 0.000 0.551 26 A N 0.649 123.529 122.820 0.100 0.000 1.902 26 A HA -0.057 4.263 4.320 0.000 0.000 0.217 26 A C 2.174 179.806 177.584 0.079 0.000 1.181 26 A CA 2.085 54.176 52.037 0.089 0.000 0.623 26 A CB -0.501 18.544 19.000 0.074 0.000 0.818 26 A HN 0.512 nan 8.150 nan 0.000 0.443 27 E N -0.074 120.185 120.200 0.098 0.000 2.051 27 E HA -0.135 4.215 4.350 0.000 0.000 0.192 27 E C 2.149 178.771 176.600 0.036 0.000 0.991 27 E CA 1.103 57.556 56.400 0.089 0.000 0.799 27 E CB -0.293 29.477 29.700 0.117 0.000 0.748 27 E HN 0.514 nan 8.360 nan 0.000 0.449 28 A N 1.232 124.072 122.820 0.033 0.000 1.908 28 A HA -0.179 4.141 4.320 0.000 0.000 0.218 28 A C 2.242 179.770 177.584 -0.093 0.000 1.181 28 A CA 1.348 53.379 52.037 -0.009 0.000 0.627 28 A CB -0.732 18.290 19.000 0.037 0.000 0.818 28 A HN 0.333 nan 8.150 nan 0.000 0.445 29 L N -0.999 120.147 121.223 -0.129 0.000 2.017 29 L HA -0.228 4.112 4.340 0.000 0.000 0.208 29 L C 2.710 179.286 176.870 -0.490 0.000 1.073 29 L CA 1.966 56.567 54.840 -0.399 0.000 0.745 29 L CB -0.557 41.350 42.059 -0.252 0.000 0.894 29 L HN 0.606 nan 8.230 nan 0.000 0.432 30 E N 0.384 120.528 120.200 -0.094 0.000 2.058 30 E HA -0.252 4.098 4.350 0.000 0.000 0.194 30 E C 2.354 178.966 176.600 0.019 0.000 0.997 30 E CA 1.208 57.658 56.400 0.083 0.000 0.801 30 E CB 0.071 29.870 29.700 0.165 0.000 0.746 30 E HN 0.334 nan 8.360 nan 0.000 0.450 31 R N 0.010 120.493 120.500 -0.028 0.000 2.103 31 R HA -0.180 4.160 4.340 0.000 0.000 0.242 31 R C 2.566 178.842 176.300 -0.041 0.000 1.142 31 R CA 1.917 57.994 56.100 -0.038 0.000 0.960 31 R CB -0.395 29.875 30.300 -0.050 0.000 0.858 31 R HN 0.374 nan 8.270 nan 0.000 0.439 32 M N -0.004 119.544 119.600 -0.087 0.000 2.099 32 M HA -0.150 4.330 4.480 0.000 0.000 0.262 32 M C 1.427 177.756 176.300 0.047 0.000 1.067 32 M CA 1.744 57.049 55.300 0.008 0.000 1.124 32 M CB -0.026 32.484 32.600 -0.150 0.000 1.353 32 M HN 0.007 nan 8.290 nan 0.000 0.410 33 F N 0.890 120.880 119.950 0.067 0.000 2.134 33 F HA -0.173 4.354 4.527 0.000 0.000 0.299 33 F C 2.126 177.946 175.800 0.032 0.000 1.097 33 F CA 1.261 59.289 58.000 0.047 0.000 1.264 33 F CB -1.129 37.869 39.000 -0.003 0.000 1.001 33 F HN 0.158 nan 8.300 nan 0.000 0.479 34 L N -1.466 119.861 121.223 0.174 0.000 2.095 34 L HA -0.126 4.214 4.340 0.000 0.000 0.204 34 L C 2.334 179.178 176.870 -0.044 0.000 1.080 34 L CA 1.182 56.059 54.840 0.062 0.000 0.759 34 L CB -0.815 41.262 42.059 0.030 0.000 0.914 34 L HN 0.025 nan 8.230 nan 0.000 0.439 35 S N -0.762 114.844 115.700 -0.157 0.000 2.425 35 S HA 0.063 4.533 4.470 0.000 0.000 0.225 35 S C 0.315 174.510 174.600 -0.675 0.000 1.024 35 S CA 0.713 58.623 58.200 -0.482 0.000 0.951 35 S CB 0.070 62.845 63.200 -0.708 0.000 0.796 35 S HN 0.171 nan 8.310 nan 0.000 0.498 36 F N 1.309 121.308 119.950 0.082 0.000 2.550 36 F HA 0.392 4.919 4.527 0.000 0.000 0.348 36 F C -2.181 173.693 175.800 0.123 0.000 1.219 36 F CA -2.561 55.492 58.000 0.088 0.000 1.203 36 F CB 1.179 40.226 39.000 0.079 0.000 1.436 36 F HN -0.055 nan 8.300 nan 0.000 0.541 37 P HA -0.160 nan 4.420 nan 0.000 0.221 37 P C 1.663 179.082 177.300 0.197 0.000 1.145 37 P CA 1.529 64.741 63.100 0.186 0.000 0.795 37 P CB -0.238 31.527 31.700 0.109 0.000 0.775 38 T N -2.639 112.036 114.554 0.202 0.000 2.849 38 T HA -0.167 4.183 4.350 0.000 0.000 0.270 38 T C 1.730 176.566 174.700 0.227 0.000 1.066 38 T CA 2.056 64.256 62.100 0.167 0.000 1.130 38 T CB -1.872 67.087 68.868 0.150 0.000 0.864 38 T HN 0.274 nan 8.240 nan 0.000 0.481 39 T N 0.179 114.938 114.554 0.342 0.000 2.962 39 T HA 0.019 4.369 4.350 0.000 0.000 0.270 39 T C 1.773 176.829 174.700 0.594 0.000 1.088 39 T CA 0.739 63.141 62.100 0.504 0.000 1.127 39 T CB -0.497 68.630 68.868 0.431 0.000 0.883 39 T HN 0.477 nan 8.240 nan 0.000 0.493 40 K N 1.368 122.005 120.400 0.394 0.000 2.280 40 K HA -0.067 4.253 4.320 0.000 0.000 0.202 40 K C 2.585 179.244 176.600 0.099 0.000 1.047 40 K CA 1.564 57.958 56.287 0.178 0.000 0.942 40 K CB -0.503 32.011 32.500 0.023 0.000 0.739 40 K HN 0.694 nan 8.250 nan 0.000 0.457 41 T N -1.659 112.900 114.554 0.008 0.000 2.977 41 T HA -0.162 4.188 4.350 0.000 0.000 0.271 41 T C 1.455 175.948 174.700 -0.344 0.000 1.105 41 T CA 0.925 62.900 62.100 -0.208 0.000 1.116 41 T CB -0.311 68.343 68.868 -0.357 0.000 0.878 41 T HN 0.191 nan 8.240 nan 0.000 0.509 42 Y N -0.090 120.246 120.300 0.061 0.000 2.511 42 Y HA 0.416 4.966 4.550 0.000 0.000 0.279 42 Y C 0.571 176.196 175.900 -0.459 0.000 1.157 42 Y CA -0.808 57.192 58.100 -0.168 0.000 1.300 42 Y CB 0.050 38.385 38.460 -0.208 0.000 1.052 42 Y HN 0.253 nan 8.280 nan 0.000 0.529 43 F N 0.117 120.033 119.950 -0.057 0.000 2.818 43 F HA 0.343 4.870 4.527 0.000 0.000 0.369 43 F C -1.776 173.884 175.800 -0.233 0.000 1.327 43 F CA -2.094 55.692 58.000 -0.356 0.000 1.211 43 F CB 0.536 39.113 39.000 -0.705 0.000 1.036 43 F HN -0.116 nan 8.300 nan 0.000 0.510 44 P HA -0.169 nan 4.420 nan 0.000 0.226 44 P C 1.182 178.567 177.300 0.142 0.000 1.153 44 P CA 1.483 64.629 63.100 0.078 0.000 0.777 44 P CB -0.172 31.561 31.700 0.055 0.000 0.794 45 H N -2.859 116.260 119.070 0.081 0.000 2.539 45 H HA 0.178 4.734 4.556 0.000 0.000 0.267 45 H C 0.005 175.542 175.328 0.348 0.000 0.982 45 H CA -0.396 55.749 56.048 0.161 0.000 1.146 45 H CB -0.700 29.142 29.762 0.133 0.000 1.382 45 H HN 0.005 nan 8.280 nan 0.000 0.577 46 F N 2.073 121.842 119.950 -0.303 0.000 2.425 46 F HA 0.233 4.760 4.527 0.000 0.000 0.331 46 F C 0.402 176.123 175.800 -0.131 0.000 1.085 46 F CA -1.882 55.988 58.000 -0.216 0.000 1.028 46 F CB 1.375 40.239 39.000 -0.228 0.000 1.177 46 F HN -0.018 nan 8.300 nan 0.000 0.487 47 D N 2.694 123.108 120.400 0.023 0.000 2.325 47 D HA 0.165 4.805 4.640 0.000 0.000 0.251 47 D C 0.253 176.549 176.300 -0.006 0.000 1.196 47 D CA 0.213 54.208 54.000 -0.008 0.000 0.866 47 D CB 0.562 41.339 40.800 -0.039 0.000 1.101 47 D HN 0.497 nan 8.370 nan 0.000 0.476 48 L N 2.476 123.680 121.223 -0.031 0.000 2.653 48 L HA 0.153 4.493 4.340 0.000 0.000 0.231 48 L C 0.718 177.588 176.870 -0.001 0.000 1.153 48 L CA -0.320 54.477 54.840 -0.071 0.000 0.933 48 L CB -0.129 41.784 42.059 -0.244 0.000 1.175 48 L HN 0.220 nan 8.230 nan 0.000 0.473 49 S N -0.482 115.224 115.700 0.010 0.000 2.558 49 S HA -0.093 4.377 4.470 0.000 0.000 0.291 49 S C 0.239 174.882 174.600 0.071 0.000 1.306 49 S CA -0.082 58.143 58.200 0.042 0.000 1.056 49 S CB 0.059 63.274 63.200 0.024 0.000 0.836 49 S HN 0.319 nan 8.310 nan 0.000 0.504 50 H N 0.969 120.056 119.070 0.029 0.000 3.094 50 H HA 0.298 4.854 4.556 0.000 0.000 0.320 50 H C 1.405 176.752 175.328 0.031 0.000 1.000 50 H CA 1.511 57.582 56.048 0.038 0.000 1.413 50 H CB -0.253 29.526 29.762 0.029 0.000 1.405 50 H HN 0.837 nan 8.280 nan 0.000 0.586 51 G N 3.078 111.520 108.800 -0.597 0.000 2.179 51 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 51 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 51 G C 0.489 175.292 174.900 -0.160 0.000 0.977 51 G CA 0.478 45.338 45.100 -0.400 0.000 0.641 51 G HN 0.994 nan 8.290 nan 0.000 0.533 52 S N 0.335 115.974 115.700 -0.102 0.000 2.593 52 S HA 0.445 4.915 4.470 0.000 0.000 0.300 52 S C 1.939 176.494 174.600 -0.076 0.000 1.267 52 S CA 0.750 58.908 58.200 -0.070 0.000 1.065 52 S CB 0.886 64.059 63.200 -0.044 0.000 0.807 52 S HN 1.753 nan 8.310 nan 0.000 0.499 53 A N 4.644 127.413 122.820 -0.086 0.000 1.933 53 A HA -0.116 4.204 4.320 0.000 0.000 0.218 53 A C 2.182 179.698 177.584 -0.114 0.000 1.175 53 A CA 1.738 53.726 52.037 -0.082 0.000 0.628 53 A CB -0.733 18.223 19.000 -0.074 0.000 0.814 53 A HN 0.957 nan 8.150 nan 0.000 0.444 54 Q N -0.596 119.071 119.800 -0.223 0.000 2.084 54 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 54 Q C 2.116 177.978 176.000 -0.231 0.000 0.978 54 Q CA 1.690 57.228 55.803 -0.440 0.000 0.844 54 Q CB -0.310 27.824 28.738 -1.007 0.000 0.898 54 Q HN 0.495 nan 8.270 nan 0.000 0.426 55 V N 1.099 120.983 119.914 -0.050 0.000 2.358 55 V HA -0.254 3.866 4.120 0.000 0.000 0.246 55 V C 2.084 178.272 176.094 0.157 0.000 1.047 55 V CA 1.641 64.061 62.300 0.199 0.000 1.035 55 V CB -0.431 31.514 31.823 0.204 0.000 0.658 55 V HN 0.284 nan 8.190 nan 0.000 0.452 56 K N 0.183 120.617 120.400 0.058 0.000 2.032 56 K HA -0.152 4.168 4.320 0.000 0.000 0.209 56 K C 2.251 178.891 176.600 0.066 0.000 1.048 56 K CA 1.623 57.937 56.287 0.044 0.000 0.927 56 K CB -0.678 31.822 32.500 -0.001 0.000 0.712 56 K HN 0.561 nan 8.250 nan 0.000 0.441 57 G N -0.100 108.738 108.800 0.063 0.000 2.418 57 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 57 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 57 G C 1.302 176.295 174.900 0.156 0.000 1.158 57 G CA 1.084 46.234 45.100 0.083 0.000 0.771 57 G HN 0.339 nan 8.290 nan 0.000 0.545 58 H N 0.631 119.794 119.070 0.156 0.000 2.357 58 H HA 0.043 4.599 4.556 0.000 0.000 0.301 58 H C 2.726 178.172 175.328 0.196 0.000 1.082 58 H CA 1.643 57.844 56.048 0.255 0.000 1.342 58 H CB -0.488 29.559 29.762 0.475 0.000 1.389 58 H HN 0.237 nan 8.280 nan 0.000 0.511 59 G N 0.256 109.139 108.800 0.139 0.000 2.442 59 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 59 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 59 G C 1.761 176.690 174.900 0.049 0.000 1.141 59 G CA 1.125 46.272 45.100 0.079 0.000 0.763 59 G HN 0.316 nan 8.290 nan 0.000 0.554 60 K N 1.030 121.456 120.400 0.044 0.000 2.057 60 K HA -0.026 4.294 4.320 0.000 0.000 0.207 60 K C 2.397 179.017 176.600 0.033 0.000 1.049 60 K CA 1.457 57.767 56.287 0.038 0.000 0.931 60 K CB -0.321 32.197 32.500 0.031 0.000 0.714 60 K HN 0.321 nan 8.250 nan 0.000 0.440 61 K N -0.343 120.052 120.400 -0.008 0.000 2.057 61 K HA -0.054 4.266 4.320 0.000 0.000 0.206 61 K C 2.014 178.603 176.600 -0.019 0.000 1.050 61 K CA 1.356 57.633 56.287 -0.017 0.000 0.935 61 K CB -0.181 32.292 32.500 -0.044 0.000 0.715 61 K HN -0.066 nan 8.250 nan 0.000 0.439 62 V N 1.635 121.502 119.914 -0.079 0.000 2.295 62 V HA -0.274 3.847 4.120 0.000 0.000 0.246 62 V C 2.408 178.560 176.094 0.097 0.000 1.049 62 V CA 2.123 64.420 62.300 -0.004 0.000 1.024 62 V CB -0.739 31.076 31.823 -0.013 0.000 0.648 62 V HN 0.371 nan 8.190 nan 0.000 0.447 63 A N -0.098 122.815 122.820 0.155 0.000 1.902 63 A HA -0.259 4.061 4.320 0.000 0.000 0.217 63 A C 1.979 179.745 177.584 0.302 0.000 1.181 63 A CA 2.089 54.315 52.037 0.316 0.000 0.623 63 A CB -0.676 18.483 19.000 0.265 0.000 0.818 63 A HN 0.540 nan 8.150 nan 0.000 0.443 64 D N 0.068 120.574 120.400 0.177 0.000 2.144 64 D HA -0.048 4.592 4.640 0.000 0.000 0.199 64 D C 2.213 178.590 176.300 0.128 0.000 0.984 64 D CA 1.473 55.564 54.000 0.152 0.000 0.834 64 D CB -0.440 40.419 40.800 0.098 0.000 0.955 64 D HN 0.427 nan 8.370 nan 0.000 0.465 65 A N 0.561 123.438 122.820 0.094 0.000 1.902 65 A HA -0.137 4.183 4.320 0.000 0.000 0.217 65 A C 2.368 179.974 177.584 0.038 0.000 1.181 65 A CA 0.963 53.039 52.037 0.064 0.000 0.623 65 A CB -0.765 18.268 19.000 0.055 0.000 0.818 65 A HN 0.218 nan 8.150 nan 0.000 0.443 66 L N -0.909 120.321 121.223 0.012 0.000 2.046 66 L HA -0.161 4.179 4.340 0.000 0.000 0.208 66 L C 2.811 179.558 176.870 -0.205 0.000 1.077 66 L CA 1.749 56.499 54.840 -0.150 0.000 0.747 66 L CB -0.986 40.849 42.059 -0.374 0.000 0.896 66 L HN 0.337 nan 8.230 nan 0.000 0.432 67 T N -0.583 113.996 114.554 0.041 0.000 2.684 67 T HA -0.233 4.117 4.350 0.000 0.000 0.267 67 T C 1.678 176.449 174.700 0.119 0.000 1.036 67 T CA 1.987 64.201 62.100 0.190 0.000 1.148 67 T CB -0.372 68.727 68.868 0.385 0.000 0.863 67 T HN 0.315 nan 8.240 nan 0.000 0.436 68 N N 1.073 119.854 118.700 0.135 0.000 2.120 68 N HA -0.037 4.703 4.740 0.000 0.000 0.188 68 N C 1.900 177.549 175.510 0.232 0.000 1.024 68 N CA 1.338 54.505 53.050 0.194 0.000 0.852 68 N CB -0.375 38.191 38.487 0.132 0.000 1.003 68 N HN 0.354 nan 8.380 nan 0.000 0.424 69 A N -0.124 122.778 122.820 0.137 0.000 1.902 69 A HA -0.071 4.249 4.320 0.000 0.000 0.217 69 A C 2.367 180.079 177.584 0.214 0.000 1.181 69 A CA 1.527 53.664 52.037 0.167 0.000 0.623 69 A CB -0.869 18.200 19.000 0.115 0.000 0.818 69 A HN 0.190 nan 8.150 nan 0.000 0.443 70 V N -0.197 119.773 119.914 0.094 0.000 2.343 70 V HA -0.235 3.885 4.120 0.000 0.000 0.247 70 V C 3.018 179.093 176.094 -0.031 0.000 1.051 70 V CA 1.894 64.143 62.300 -0.086 0.000 1.036 70 V CB -1.139 30.514 31.823 -0.283 0.000 0.654 70 V HN 0.607 nan 8.190 nan 0.000 0.451 71 A N -0.826 121.992 122.820 -0.003 0.000 2.015 71 A HA -0.178 4.142 4.320 0.000 0.000 0.219 71 A C 1.504 178.897 177.584 -0.317 0.000 1.163 71 A CA 1.551 53.508 52.037 -0.134 0.000 0.646 71 A CB -0.543 18.376 19.000 -0.134 0.000 0.806 71 A HN 0.755 nan 8.150 nan 0.000 0.448 72 H N -2.044 117.046 119.070 0.033 0.000 2.481 72 H HA 0.315 4.871 4.556 0.000 0.000 0.273 72 H C 1.032 176.387 175.328 0.045 0.000 1.145 72 H CA 0.066 56.134 56.048 0.033 0.000 0.964 72 H CB 0.479 30.259 29.762 0.030 0.000 1.722 72 H HN 0.124 nan 8.280 nan 0.000 0.573 73 V N 0.332 120.312 119.914 0.110 0.000 2.688 73 V HA -0.217 3.903 4.120 0.000 0.000 0.256 73 V C 1.034 177.185 176.094 0.094 0.000 1.084 73 V CA 2.065 64.441 62.300 0.126 0.000 1.103 73 V CB 0.036 31.912 31.823 0.088 0.000 0.688 73 V HN 0.567 nan 8.190 nan 0.000 0.480 74 D N -0.536 119.906 120.400 0.069 0.000 2.355 74 D HA 0.020 4.660 4.640 0.000 0.000 0.218 74 D C 0.597 176.931 176.300 0.057 0.000 1.004 74 D CA 0.754 54.785 54.000 0.052 0.000 0.880 74 D CB 0.254 41.075 40.800 0.035 0.000 0.911 74 D HN 0.547 nan 8.370 nan 0.000 0.528 75 D N -0.386 120.063 120.400 0.081 0.000 3.100 75 D HA 0.161 4.801 4.640 0.000 0.000 0.350 75 D C 1.228 177.564 176.300 0.059 0.000 1.310 75 D CA -0.091 53.950 54.000 0.068 0.000 0.741 75 D CB 0.088 40.940 40.800 0.086 0.000 1.248 75 D HN -0.192 nan 8.370 nan 0.000 0.527 76 M N -0.079 119.549 119.600 0.047 0.000 2.200 76 M HA 0.048 4.528 4.480 0.000 0.000 0.265 76 M C -0.853 175.440 176.300 -0.012 0.000 1.066 76 M CA 1.236 56.550 55.300 0.024 0.000 1.127 76 M CB -0.945 31.660 32.600 0.007 0.000 1.379 76 M HN 0.090 nan 8.290 nan 0.000 0.420 77 P HA -0.111 nan 4.420 nan 0.000 0.215 77 P C 0.804 178.092 177.300 -0.020 0.000 1.153 77 P CA 1.298 64.384 63.100 -0.023 0.000 0.853 77 P CB -0.159 31.530 31.700 -0.019 0.000 0.788 78 N N -0.595 118.096 118.700 -0.015 0.000 2.135 78 N HA -0.078 4.662 4.740 0.000 0.000 0.186 78 N C 1.761 177.241 175.510 -0.050 0.000 1.027 78 N CA 1.553 54.589 53.050 -0.023 0.000 0.849 78 N CB -1.201 37.277 38.487 -0.015 0.000 1.002 78 N HN 0.007 nan 8.380 nan 0.000 0.425 79 A N 0.521 123.300 122.820 -0.069 0.000 1.933 79 A HA -0.023 4.297 4.320 0.000 0.000 0.218 79 A C 1.887 179.424 177.584 -0.078 0.000 1.175 79 A CA 1.014 52.969 52.037 -0.137 0.000 0.628 79 A CB -0.514 18.391 19.000 -0.158 0.000 0.814 79 A HN 0.265 nan 8.150 nan 0.000 0.444 80 L N -0.602 120.596 121.223 -0.043 0.000 2.653 80 L HA 0.097 4.437 4.340 0.000 0.000 0.231 80 L C 2.254 179.118 176.870 -0.009 0.000 1.153 80 L CA 0.372 55.198 54.840 -0.025 0.000 0.933 80 L CB 0.048 42.085 42.059 -0.038 0.000 1.175 80 L HN 0.426 nan 8.230 nan 0.000 0.473 81 S N 0.907 116.599 115.700 -0.013 0.000 2.359 81 S HA -0.254 4.216 4.470 0.000 0.000 0.224 81 S C 2.210 176.822 174.600 0.019 0.000 1.035 81 S CA 1.794 59.994 58.200 0.000 0.000 1.018 81 S CB 0.095 63.293 63.200 -0.003 0.000 0.876 81 S HN 0.528 nan 8.310 nan 0.000 0.448 82 A N 0.741 123.574 122.820 0.021 0.000 1.930 82 A HA 0.040 4.361 4.320 0.000 0.000 0.217 82 A C 2.128 179.750 177.584 0.063 0.000 1.175 82 A CA 1.496 53.555 52.037 0.036 0.000 0.627 82 A CB -0.753 18.265 19.000 0.029 0.000 0.815 82 A HN 0.535 nan 8.150 nan 0.000 0.443 83 L N -0.593 120.679 121.223 0.081 0.000 2.109 83 L HA -0.030 4.310 4.340 0.000 0.000 0.207 83 L C 2.671 179.673 176.870 0.219 0.000 1.086 83 L CA 2.076 57.017 54.840 0.168 0.000 0.760 83 L CB -0.596 41.558 42.059 0.158 0.000 0.910 83 L HN 0.365 nan 8.230 nan 0.000 0.437 84 S N -0.804 114.952 115.700 0.094 0.000 2.356 84 S HA -0.267 4.203 4.470 0.000 0.000 0.223 84 S C 1.840 176.444 174.600 0.006 0.000 1.032 84 S CA 1.775 60.005 58.200 0.049 0.000 1.005 84 S CB -0.387 62.810 63.200 -0.005 0.000 0.867 84 S HN 0.658 nan 8.310 nan 0.000 0.449 85 D N -0.020 120.389 120.400 0.015 0.000 2.123 85 D HA -0.132 4.509 4.640 0.000 0.000 0.196 85 D C 1.971 178.257 176.300 -0.023 0.000 0.992 85 D CA 1.265 55.279 54.000 0.023 0.000 0.833 85 D CB -0.243 40.620 40.800 0.105 0.000 0.954 85 D HN 0.349 nan 8.370 nan 0.000 0.455 86 L N -0.212 121.019 121.223 0.013 0.000 2.017 86 L HA -0.133 4.207 4.340 0.000 0.000 0.208 86 L C 1.871 178.652 176.870 -0.150 0.000 1.073 86 L CA 1.946 56.756 54.840 -0.050 0.000 0.745 86 L CB -0.666 41.364 42.059 -0.048 0.000 0.894 86 L HN 0.163 nan 8.230 nan 0.000 0.432 87 H N -0.830 118.206 119.070 -0.056 0.000 2.389 87 H HA 0.061 4.617 4.556 0.000 0.000 0.299 87 H C 2.153 177.232 175.328 -0.415 0.000 1.081 87 H CA 1.383 57.411 56.048 -0.033 0.000 1.345 87 H CB -0.316 29.597 29.762 0.253 0.000 1.393 87 H HN 0.494 nan 8.280 nan 0.000 0.520 88 A N 0.114 122.559 122.820 -0.625 0.000 1.929 88 A HA -0.137 4.183 4.320 0.000 0.000 0.216 88 A C 1.390 178.437 177.584 -0.895 0.000 1.176 88 A CA 1.626 52.862 52.037 -1.335 0.000 0.628 88 A CB -0.073 18.188 19.000 -1.232 0.000 0.816 88 A HN 0.460 nan 8.150 nan 0.000 0.444 89 H N -2.223 116.683 119.070 -0.273 0.000 2.927 89 H HA 0.184 4.740 4.556 0.000 0.000 0.255 89 H C 1.777 177.027 175.328 -0.130 0.000 0.974 89 H CA 1.177 57.121 56.048 -0.173 0.000 1.199 89 H CB 0.230 29.921 29.762 -0.118 0.000 1.447 89 H HN 0.568 nan 8.280 nan 0.000 0.467 90 K N 1.056 121.435 120.400 -0.036 0.000 2.161 90 K HA 0.139 4.459 4.320 0.000 0.000 0.205 90 K C 1.885 178.433 176.600 -0.086 0.000 1.035 90 K CA 0.281 56.536 56.287 -0.053 0.000 0.970 90 K CB 0.234 32.699 32.500 -0.058 0.000 0.866 90 K HN -0.024 nan 8.250 nan 0.000 0.461 91 L N 0.614 121.757 121.223 -0.133 0.000 2.095 91 L HA 0.094 4.434 4.340 0.000 0.000 0.204 91 L C 0.585 177.430 176.870 -0.043 0.000 1.080 91 L CA 0.599 55.365 54.840 -0.124 0.000 0.759 91 L CB -0.279 41.648 42.059 -0.220 0.000 0.914 91 L HN 0.250 nan 8.230 nan 0.000 0.439 92 R N -0.362 120.099 120.500 -0.066 0.000 3.416 92 R HA -0.136 4.204 4.340 0.000 0.000 0.263 92 R C -0.470 175.948 176.300 0.196 0.000 1.053 92 R CA -0.156 55.948 56.100 0.007 0.000 0.705 92 R CB -2.193 28.115 30.300 0.014 0.000 1.124 92 R HN 0.095 nan 8.270 nan 0.000 0.444 93 V N 1.364 121.378 119.914 0.167 0.000 2.599 93 V HA -0.047 4.073 4.120 0.000 0.000 0.300 93 V C 1.280 177.487 176.094 0.188 0.000 1.034 93 V CA 0.145 62.387 62.300 -0.098 0.000 1.115 93 V CB 0.926 32.567 31.823 -0.304 0.000 0.934 93 V HN 0.201 nan 8.190 nan 0.000 0.485 94 D N 6.635 127.123 120.400 0.146 0.000 2.493 94 D HA 0.016 4.656 4.640 0.000 0.000 0.240 94 D C -1.529 174.828 176.300 0.094 0.000 1.142 94 D CA -1.096 53.007 54.000 0.172 0.000 0.872 94 D CB 1.775 42.692 40.800 0.196 0.000 1.173 94 D HN 0.283 nan 8.370 nan 0.000 0.467 95 P HA -0.167 nan 4.420 nan 0.000 0.218 95 P C 1.529 178.875 177.300 0.076 0.000 1.146 95 P CA 0.344 63.394 63.100 -0.084 0.000 0.813 95 P CB 0.243 31.726 31.700 -0.361 0.000 0.778 96 V N -0.171 119.758 119.914 0.024 0.000 2.546 96 V HA -0.294 3.827 4.120 0.000 0.000 0.254 96 V C 1.463 177.551 176.094 -0.011 0.000 1.076 96 V CA 2.207 64.509 62.300 0.004 0.000 1.087 96 V CB -1.170 30.655 31.823 0.003 0.000 0.674 96 V HN 0.153 nan 8.190 nan 0.000 0.470 97 N N -0.783 117.908 118.700 -0.015 0.000 2.457 97 N HA -0.014 4.726 4.740 0.000 0.000 0.180 97 N C 1.413 176.785 175.510 -0.231 0.000 1.050 97 N CA 1.064 54.027 53.050 -0.144 0.000 0.906 97 N CB -0.218 38.140 38.487 -0.215 0.000 0.968 97 N HN 0.525 nan 8.380 nan 0.000 0.445 98 F N 1.359 121.222 119.950 -0.145 0.000 2.171 98 F HA -0.028 4.499 4.527 0.000 0.000 0.300 98 F C 2.039 177.763 175.800 -0.126 0.000 1.090 98 F CA 0.962 58.878 58.000 -0.141 0.000 1.293 98 F CB -0.122 38.775 39.000 -0.173 0.000 1.013 98 F HN -0.057 nan 8.300 nan 0.000 0.486 99 K N 0.176 120.587 120.400 0.019 0.000 2.211 99 K HA -0.104 4.217 4.320 0.000 0.000 0.203 99 K C 1.943 178.480 176.600 -0.106 0.000 1.050 99 K CA 0.928 57.192 56.287 -0.038 0.000 0.945 99 K CB -0.255 32.204 32.500 -0.069 0.000 0.732 99 K HN 0.318 nan 8.250 nan 0.000 0.451 100 L N 0.197 121.280 121.223 -0.234 0.000 2.044 100 L HA -0.157 4.183 4.340 0.000 0.000 0.205 100 L C 2.330 179.143 176.870 -0.095 0.000 1.075 100 L CA 0.494 55.077 54.840 -0.428 0.000 0.747 100 L CB -0.461 41.212 42.059 -0.642 0.000 0.903 100 L HN 0.141 nan 8.230 nan 0.000 0.435 101 L N -0.367 120.802 121.223 -0.089 0.000 2.083 101 L HA -0.146 4.194 4.340 0.000 0.000 0.209 101 L C 2.599 179.482 176.870 0.022 0.000 1.083 101 L CA 1.657 56.473 54.840 -0.041 0.000 0.752 101 L CB -0.556 41.438 42.059 -0.108 0.000 0.899 101 L HN 0.078 nan 8.230 nan 0.000 0.433 102 S N -1.240 114.478 115.700 0.031 0.000 2.359 102 S HA -0.298 4.172 4.470 0.000 0.000 0.224 102 S C 1.965 176.639 174.600 0.124 0.000 1.035 102 S CA 1.584 59.826 58.200 0.070 0.000 1.018 102 S CB -0.610 62.627 63.200 0.061 0.000 0.876 102 S HN 0.775 nan 8.310 nan 0.000 0.448 103 H N 0.355 119.460 119.070 0.058 0.000 2.353 103 H HA -0.046 4.510 4.556 0.000 0.000 0.300 103 H C 2.101 177.499 175.328 0.117 0.000 1.090 103 H CA 1.757 57.870 56.048 0.109 0.000 1.327 103 H CB -0.682 29.163 29.762 0.138 0.000 1.383 103 H HN 0.379 nan 8.280 nan 0.000 0.508 104 C N -0.017 119.304 119.300 0.035 0.000 2.435 104 C HA -0.011 4.449 4.460 0.000 0.000 0.279 104 C C 2.917 177.872 174.990 -0.059 0.000 1.321 104 C CA 0.644 59.634 59.018 -0.047 0.000 1.752 104 C CB -1.080 26.695 27.740 0.058 0.000 1.959 104 C HN 0.548 nan 8.230 nan 0.000 0.500 105 L N 0.065 121.296 121.223 0.013 0.000 2.046 105 L HA -0.164 4.176 4.340 0.000 0.000 0.208 105 L C 2.656 179.556 176.870 0.050 0.000 1.077 105 L CA 1.296 56.180 54.840 0.073 0.000 0.747 105 L CB -0.589 41.553 42.059 0.138 0.000 0.896 105 L HN 0.367 nan 8.230 nan 0.000 0.432 106 L N -0.709 120.530 121.223 0.026 0.000 2.012 106 L HA -0.239 4.101 4.340 0.000 0.000 0.210 106 L C 2.544 179.286 176.870 -0.213 0.000 1.073 106 L CA 1.311 56.160 54.840 0.016 0.000 0.748 106 L CB -0.218 41.889 42.059 0.078 0.000 0.891 106 L HN 0.089 nan 8.230 nan 0.000 0.431 107 V N -0.559 119.175 119.914 -0.300 0.000 2.332 107 V HA -0.313 3.807 4.120 0.000 0.000 0.248 107 V C 2.525 178.421 176.094 -0.330 0.000 1.055 107 V CA 2.337 64.417 62.300 -0.366 0.000 1.038 107 V CB -0.744 30.860 31.823 -0.365 0.000 0.651 107 V HN 0.510 nan 8.190 nan 0.000 0.450 108 T N 0.379 114.799 114.554 -0.222 0.000 2.708 108 T HA -0.141 4.209 4.350 0.000 0.000 0.266 108 T C 1.877 176.430 174.700 -0.244 0.000 1.037 108 T CA 1.585 63.574 62.100 -0.185 0.000 1.146 108 T CB -0.293 68.520 68.868 -0.091 0.000 0.865 108 T HN 0.304 nan 8.240 nan 0.000 0.435 109 L N 0.726 121.825 121.223 -0.208 0.000 2.046 109 L HA -0.085 4.256 4.340 0.000 0.000 0.208 109 L C 3.084 179.707 176.870 -0.412 0.000 1.077 109 L CA 1.213 55.943 54.840 -0.184 0.000 0.747 109 L CB -0.733 41.357 42.059 0.052 0.000 0.896 109 L HN 0.240 nan 8.230 nan 0.000 0.432 110 A N 0.176 122.490 122.820 -0.843 0.000 1.908 110 A HA -0.221 4.099 4.320 0.000 0.000 0.218 110 A C 2.456 179.688 177.584 -0.588 0.000 1.181 110 A CA 1.908 53.215 52.037 -1.216 0.000 0.627 110 A CB -0.719 17.407 19.000 -1.457 0.000 0.818 110 A HN 0.423 nan 8.150 nan 0.000 0.445 111 A N -2.330 120.197 122.820 -0.489 0.000 2.119 111 A HA -0.079 4.241 4.320 0.000 0.000 0.217 111 A C 1.838 179.087 177.584 -0.559 0.000 1.153 111 A CA 1.333 53.086 52.037 -0.473 0.000 0.692 111 A CB -0.547 18.152 19.000 -0.502 0.000 0.799 111 A HN 0.672 nan 8.150 nan 0.000 0.458 112 H N -1.804 117.040 119.070 -0.377 0.000 2.827 112 H HA 0.343 4.899 4.556 0.000 0.000 0.269 112 H C -0.260 174.956 175.328 -0.186 0.000 1.031 112 H CA 0.203 56.045 56.048 -0.343 0.000 1.202 112 H CB 0.530 29.891 29.762 -0.668 0.000 1.511 112 H HN 0.302 nan 8.280 nan 0.000 0.517 113 L N 2.972 124.159 121.223 -0.060 0.000 2.679 113 L HA 0.205 4.545 4.340 0.000 0.000 0.238 113 L C -1.609 175.286 176.870 0.041 0.000 1.330 113 L CA -1.313 53.542 54.840 0.024 0.000 0.935 113 L CB 1.486 43.602 42.059 0.094 0.000 1.243 113 L HN -0.069 nan 8.230 nan 0.000 0.484 114 P HA -0.217 nan 4.420 nan 0.000 0.215 114 P C 1.410 178.748 177.300 0.062 0.000 1.153 114 P CA 1.528 64.640 63.100 0.019 0.000 0.853 114 P CB 0.511 32.205 31.700 -0.010 0.000 0.788 115 A N 0.082 122.935 122.820 0.055 0.000 1.897 115 A HA -0.135 4.185 4.320 0.000 0.000 0.215 115 A C 2.096 179.726 177.584 0.077 0.000 1.181 115 A CA 1.498 53.568 52.037 0.056 0.000 0.620 115 A CB -1.002 18.022 19.000 0.040 0.000 0.821 115 A HN 0.120 nan 8.150 nan 0.000 0.443 116 E N -1.277 118.983 120.200 0.099 0.000 2.230 116 E HA 0.063 4.413 4.350 0.000 0.000 0.192 116 E C 0.359 177.046 176.600 0.146 0.000 0.987 116 E CA 0.143 56.607 56.400 0.107 0.000 0.841 116 E CB -0.146 29.619 29.700 0.109 0.000 0.783 116 E HN 0.517 nan 8.360 nan 0.000 0.481 117 F N 2.792 122.755 119.950 0.022 0.000 2.666 117 F HA 0.080 4.608 4.527 0.000 0.000 0.362 117 F C 0.335 176.165 175.800 0.051 0.000 1.190 117 F CA -0.418 57.598 58.000 0.028 0.000 1.328 117 F CB -0.750 38.242 39.000 -0.013 0.000 1.682 117 F HN -0.183 nan 8.300 nan 0.000 0.623 118 T N 0.330 114.842 114.554 -0.071 0.000 2.766 118 T HA 0.188 4.538 4.350 0.000 0.000 0.295 118 T C -1.469 173.130 174.700 -0.168 0.000 1.024 118 T CA -1.438 60.619 62.100 -0.071 0.000 1.018 118 T CB 0.990 69.835 68.868 -0.038 0.000 1.002 118 T HN 0.085 nan 8.240 nan 0.000 0.532 119 P HA -0.101 nan 4.420 nan 0.000 0.215 119 P C 1.714 178.931 177.300 -0.138 0.000 1.157 119 P CA 1.725 64.759 63.100 -0.111 0.000 0.874 119 P CB -0.359 31.301 31.700 -0.066 0.000 0.790 120 A N -0.821 121.941 122.820 -0.096 0.000 1.902 120 A HA -0.151 4.169 4.320 0.000 0.000 0.217 120 A C 2.353 179.889 177.584 -0.081 0.000 1.181 120 A CA 1.767 53.758 52.037 -0.077 0.000 0.623 120 A CB -1.661 17.311 19.000 -0.048 0.000 0.818 120 A HN 0.046 nan 8.150 nan 0.000 0.443 121 V N -0.484 119.368 119.914 -0.104 0.000 2.427 121 V HA -0.282 3.838 4.120 0.000 0.000 0.248 121 V C 2.394 178.405 176.094 -0.138 0.000 1.051 121 V CA 2.214 64.457 62.300 -0.095 0.000 1.048 121 V CB -1.022 30.757 31.823 -0.073 0.000 0.666 121 V HN 0.863 nan 8.190 nan 0.000 0.456 122 H N 0.295 119.055 119.070 -0.516 0.000 2.319 122 H HA -0.202 4.354 4.556 0.000 0.000 0.299 122 H C 2.271 177.501 175.328 -0.164 0.000 1.092 122 H CA 1.532 57.227 56.048 -0.588 0.000 1.302 122 H CB 0.072 29.316 29.762 -0.864 0.000 1.373 122 H HN 0.411 nan 8.280 nan 0.000 0.497 123 A N 0.230 123.007 122.820 -0.071 0.000 1.883 123 A HA -0.191 4.129 4.320 0.000 0.000 0.217 123 A C 2.611 180.214 177.584 0.032 0.000 1.186 123 A CA 1.929 53.932 52.037 -0.056 0.000 0.624 123 A CB -0.850 18.094 19.000 -0.093 0.000 0.822 123 A HN 0.518 nan 8.150 nan 0.000 0.444 124 S N -0.208 115.509 115.700 0.029 0.000 2.368 124 S HA -0.082 4.388 4.470 0.000 0.000 0.225 124 S C 1.845 176.524 174.600 0.131 0.000 1.030 124 S CA 1.431 59.666 58.200 0.059 0.000 0.999 124 S CB -0.466 62.751 63.200 0.028 0.000 0.844 124 S HN 0.491 nan 8.310 nan 0.000 0.459 125 L N 1.174 122.489 121.223 0.153 0.000 2.046 125 L HA -0.171 4.169 4.340 0.000 0.000 0.208 125 L C 2.409 179.445 176.870 0.276 0.000 1.077 125 L CA 1.430 56.420 54.840 0.250 0.000 0.747 125 L CB -0.579 41.649 42.059 0.281 0.000 0.896 125 L HN 0.240 nan 8.230 nan 0.000 0.432 126 D N 0.175 120.718 120.400 0.240 0.000 2.104 126 D HA -0.200 4.440 4.640 0.000 0.000 0.194 126 D C 2.174 178.554 176.300 0.133 0.000 0.994 126 D CA 1.413 55.533 54.000 0.201 0.000 0.830 126 D CB 0.136 41.058 40.800 0.204 0.000 0.959 126 D HN 0.129 nan 8.370 nan 0.000 0.452 127 K N -0.888 119.584 120.400 0.120 0.000 2.057 127 K HA -0.128 4.192 4.320 0.000 0.000 0.207 127 K C 2.111 178.769 176.600 0.096 0.000 1.049 127 K CA 0.917 57.254 56.287 0.084 0.000 0.931 127 K CB -0.353 32.191 32.500 0.073 0.000 0.714 127 K HN 0.194 nan 8.250 nan 0.000 0.440 128 F N 1.969 121.923 119.950 0.007 0.000 2.102 128 F HA -0.176 4.351 4.527 0.000 0.000 0.298 128 F C 1.740 177.524 175.800 -0.026 0.000 1.105 128 F CA 1.380 59.371 58.000 -0.016 0.000 1.239 128 F CB -0.288 38.700 39.000 -0.021 0.000 0.991 128 F HN -0.117 nan 8.300 nan 0.000 0.474 129 L N -0.008 121.145 121.223 -0.117 0.000 2.083 129 L HA -0.168 4.173 4.340 0.000 0.000 0.209 129 L C 2.810 179.568 176.870 -0.187 0.000 1.083 129 L CA 1.094 55.800 54.840 -0.222 0.000 0.752 129 L CB -1.211 40.851 42.059 0.005 0.000 0.899 129 L HN 0.278 nan 8.230 nan 0.000 0.433 130 A N -0.967 121.797 122.820 -0.093 0.000 1.933 130 A HA -0.232 4.088 4.320 0.000 0.000 0.218 130 A C 2.549 180.046 177.584 -0.145 0.000 1.175 130 A CA 2.065 54.049 52.037 -0.088 0.000 0.628 130 A CB -0.629 18.348 19.000 -0.038 0.000 0.814 130 A HN 0.358 nan 8.150 nan 0.000 0.444 131 S N -0.704 114.892 115.700 -0.174 0.000 2.368 131 S HA -0.114 4.356 4.470 0.000 0.000 0.224 131 S C 1.911 176.358 174.600 -0.256 0.000 1.029 131 S CA 1.489 59.580 58.200 -0.182 0.000 0.988 131 S CB -0.462 62.656 63.200 -0.137 0.000 0.838 131 S HN 0.298 nan 8.310 nan 0.000 0.462 132 V N 1.465 121.139 119.914 -0.400 0.000 2.332 132 V HA -0.139 3.981 4.120 0.000 0.000 0.248 132 V C 2.622 178.550 176.094 -0.277 0.000 1.055 132 V CA 2.207 64.276 62.300 -0.385 0.000 1.038 132 V CB -0.964 30.532 31.823 -0.545 0.000 0.651 132 V HN 0.477 nan 8.190 nan 0.000 0.450 133 S N -0.612 114.941 115.700 -0.244 0.000 2.383 133 S HA -0.187 4.283 4.470 0.000 0.000 0.227 133 S C 2.079 176.440 174.600 -0.398 0.000 1.026 133 S CA 1.828 59.864 58.200 -0.274 0.000 0.981 133 S CB -0.370 62.759 63.200 -0.120 0.000 0.818 133 S HN 0.684 nan 8.310 nan 0.000 0.472 134 T N 2.166 116.556 114.554 -0.274 0.000 2.708 134 T HA -0.070 4.280 4.350 0.000 0.000 0.266 134 T C 1.958 176.517 174.700 -0.234 0.000 1.037 134 T CA 1.303 63.258 62.100 -0.241 0.000 1.146 134 T CB -0.462 68.309 68.868 -0.163 0.000 0.865 134 T HN 0.177 nan 8.240 nan 0.000 0.435 135 V N 1.608 121.399 119.914 -0.205 0.000 2.287 135 V HA -0.122 3.998 4.120 0.000 0.000 0.248 135 V C 2.424 178.406 176.094 -0.185 0.000 1.053 135 V CA 1.514 63.717 62.300 -0.161 0.000 1.027 135 V CB -0.652 31.090 31.823 -0.134 0.000 0.646 135 V HN 0.461 nan 8.190 nan 0.000 0.447 136 L N 0.547 121.602 121.223 -0.279 0.000 2.456 136 L HA -0.080 4.260 4.340 0.000 0.000 0.224 136 L C 2.109 178.782 176.870 -0.329 0.000 1.148 136 L CA 1.672 56.328 54.840 -0.306 0.000 0.825 136 L CB -0.664 41.153 42.059 -0.403 0.000 0.937 136 L HN 0.598 nan 8.230 nan 0.000 0.450 137 T N -5.834 108.462 114.554 -0.431 0.000 3.085 137 T HA 0.035 4.385 4.350 0.000 0.000 0.264 137 T C 1.653 176.285 174.700 -0.113 0.000 1.019 137 T CA 0.368 62.219 62.100 -0.415 0.000 0.910 137 T CB 0.195 68.569 68.868 -0.823 0.000 1.059 137 T HN 0.261 nan 8.240 nan 0.000 0.542 138 S N 1.605 117.256 115.700 -0.082 0.000 2.515 138 S HA 0.079 4.549 4.470 0.000 0.000 0.231 138 S C 1.436 176.047 174.600 0.018 0.000 0.987 138 S CA 0.128 58.301 58.200 -0.045 0.000 0.936 138 S CB -0.405 62.759 63.200 -0.059 0.000 0.766 138 S HN 0.566 nan 8.310 nan 0.000 0.528 139 K N -0.648 119.783 120.400 0.053 0.000 2.414 139 K HA 0.282 4.602 4.320 0.000 0.000 0.204 139 K C 0.220 176.813 176.600 -0.012 0.000 1.026 139 K CA -0.215 56.082 56.287 0.016 0.000 1.108 139 K CB 0.085 32.565 32.500 -0.033 0.000 0.855 139 K HN 0.251 nan 8.250 nan 0.000 0.517 140 Y N 2.015 122.242 120.300 -0.121 0.000 2.352 140 Y HA -0.121 4.430 4.550 0.000 0.000 0.292 140 Y C 0.992 176.886 175.900 -0.010 0.000 1.136 140 Y CA 0.854 58.896 58.100 -0.097 0.000 1.227 140 Y CB 0.206 38.616 38.460 -0.083 0.000 0.991 140 Y HN 0.097 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.588 120.500 0.147 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.162 56.100 0.104 0.000 0.921 141 R CB 0.000 30.355 30.300 0.092 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535