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 1zz6_1_A DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPDERPILKG VXXXXXYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDDAKFN SXXXGNEFLF VLEGEIHMKW DATA SEQUENCE GDXXXXKEAL LPTGASMFVE EHVPHAFTAA KGTGSAKLIA VNF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.723 174.700 0.038 0.000 1.109 6 T CA 0.000 62.117 62.100 0.028 0.000 1.349 6 T CB 0.000 68.886 68.868 0.030 0.000 0.612 7 A N 1.308 124.145 122.820 0.028 0.000 1.858 7 A HA 0.176 4.496 4.320 0.000 0.000 0.216 7 A C 2.822 180.445 177.584 0.065 0.000 1.190 7 A CA 2.857 54.912 52.037 0.030 0.000 0.617 7 A CB -0.981 18.015 19.000 -0.008 0.000 0.827 7 A HN 1.359 nan 8.150 nan 0.000 0.443 8 S N -1.214 114.516 115.700 0.050 0.000 2.368 8 S HA -0.133 4.337 4.470 0.000 0.000 0.225 8 S C 2.081 176.767 174.600 0.142 0.000 1.030 8 S CA 2.140 60.394 58.200 0.090 0.000 0.999 8 S CB -0.530 62.703 63.200 0.055 0.000 0.844 8 S HN 0.667 nan 8.310 nan 0.000 0.459 9 T N 0.789 115.400 114.554 0.094 0.000 2.701 9 T HA 0.016 4.366 4.350 0.000 0.000 0.263 9 T C 1.933 176.682 174.700 0.082 0.000 1.040 9 T CA 1.260 63.408 62.100 0.080 0.000 1.147 9 T CB -1.108 67.791 68.868 0.052 0.000 0.865 9 T HN 0.536 nan 8.240 nan 0.000 0.426 10 G N 0.802 109.652 108.800 0.083 0.000 2.469 10 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 10 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 10 G C 1.392 176.353 174.900 0.102 0.000 1.150 10 G CA 0.758 45.904 45.100 0.077 0.000 0.763 10 G HN 0.508 nan 8.290 nan 0.000 0.561 11 F N 2.276 122.225 119.950 -0.003 0.000 2.134 11 F HA 0.060 4.587 4.527 0.000 0.000 0.299 11 F C 2.821 178.630 175.800 0.015 0.000 1.097 11 F CA 1.473 59.468 58.000 -0.009 0.000 1.264 11 F CB -0.141 38.835 39.000 -0.039 0.000 1.001 11 F HN 0.242 nan 8.300 nan 0.000 0.479 12 A N 0.571 123.373 122.820 -0.030 0.000 1.873 12 A HA -0.232 4.088 4.320 0.000 0.000 0.218 12 A C 2.134 179.631 177.584 -0.145 0.000 1.193 12 A CA 2.728 54.700 52.037 -0.107 0.000 0.629 12 A CB -1.711 17.315 19.000 0.043 0.000 0.826 12 A HN 0.523 nan 8.150 nan 0.000 0.447 13 E N -0.179 119.979 120.200 -0.071 0.000 2.051 13 E HA -0.074 4.276 4.350 0.000 0.000 0.192 13 E C 1.971 178.521 176.600 -0.083 0.000 0.991 13 E CA 1.391 57.759 56.400 -0.054 0.000 0.799 13 E CB -0.903 28.787 29.700 -0.017 0.000 0.748 13 E HN 0.621 nan 8.360 nan 0.000 0.449 14 L N -0.575 120.589 121.223 -0.099 0.000 2.201 14 L HA -0.032 4.308 4.340 0.000 0.000 0.212 14 L C 2.775 179.551 176.870 -0.155 0.000 1.105 14 L CA 0.939 55.724 54.840 -0.091 0.000 0.775 14 L CB -0.198 41.836 42.059 -0.042 0.000 0.913 14 L HN 0.374 nan 8.230 nan 0.000 0.440 15 L N 0.139 121.165 121.223 -0.329 0.000 2.056 15 L HA -0.192 4.148 4.340 0.000 0.000 0.207 15 L C 2.504 179.279 176.870 -0.157 0.000 1.078 15 L CA 1.811 56.428 54.840 -0.372 0.000 0.749 15 L CB -0.616 40.976 42.059 -0.779 0.000 0.901 15 L HN 0.100 nan 8.230 nan 0.000 0.433 16 K N -0.646 119.681 120.400 -0.121 0.000 2.057 16 K HA -0.183 4.137 4.320 0.000 0.000 0.207 16 K C 1.745 178.331 176.600 -0.023 0.000 1.049 16 K CA 1.715 57.983 56.287 -0.033 0.000 0.931 16 K CB -0.181 32.312 32.500 -0.013 0.000 0.714 16 K HN 0.445 nan 8.250 nan 0.000 0.440 17 D N 0.271 120.649 120.400 -0.037 0.000 2.097 17 D HA -0.184 4.456 4.640 0.000 0.000 0.195 17 D C 2.097 178.386 176.300 -0.017 0.000 0.989 17 D CA 1.122 55.108 54.000 -0.023 0.000 0.827 17 D CB -0.132 40.654 40.800 -0.023 0.000 0.966 17 D HN 0.112 nan 8.370 nan 0.000 0.456 18 R N 1.418 121.903 120.500 -0.024 0.000 2.073 18 R HA -0.058 4.282 4.340 0.000 0.000 0.234 18 R C 2.211 178.511 176.300 -0.001 0.000 1.134 18 R CA 1.411 57.504 56.100 -0.012 0.000 0.952 18 R CB -0.500 29.793 30.300 -0.012 0.000 0.850 18 R HN 0.038 nan 8.270 nan 0.000 0.433 19 R N 0.433 120.935 120.500 0.004 0.000 2.103 19 R HA -0.160 4.180 4.340 0.000 0.000 0.242 19 R C 1.857 178.167 176.300 0.017 0.000 1.142 19 R CA 2.155 58.270 56.100 0.025 0.000 0.960 19 R CB -0.202 30.131 30.300 0.055 0.000 0.858 19 R HN 0.422 nan 8.270 nan 0.000 0.439 20 E N -0.049 120.156 120.200 0.008 0.000 2.106 20 E HA -0.241 4.109 4.350 0.000 0.000 0.192 20 E C 2.046 178.644 176.600 -0.004 0.000 0.984 20 E CA 1.062 57.461 56.400 -0.001 0.000 0.806 20 E CB -0.042 29.654 29.700 -0.006 0.000 0.750 20 E HN 0.467 nan 8.360 nan 0.000 0.458 21 Q N 0.938 120.736 119.800 -0.003 0.000 2.135 21 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 21 Q C 1.906 177.905 176.000 -0.003 0.000 0.981 21 Q CA 1.762 57.563 55.803 -0.003 0.000 0.856 21 Q CB 0.162 28.898 28.738 -0.003 0.000 0.902 21 Q HN 0.288 nan 8.270 nan 0.000 0.425 22 V N -2.254 117.659 119.914 -0.001 0.000 3.499 22 V HA 0.188 4.308 4.120 0.000 0.000 0.308 22 V C -0.231 175.862 176.094 -0.001 0.000 1.319 22 V CA -0.249 62.050 62.300 -0.001 0.000 1.194 22 V CB -0.098 31.724 31.823 -0.001 0.000 1.072 22 V HN 0.197 nan 8.190 nan 0.000 0.426 23 K N -0.502 119.897 120.400 -0.002 0.000 3.096 23 K HA -0.198 4.122 4.320 0.000 0.000 0.266 23 K C -0.219 176.380 176.600 -0.002 0.000 1.043 23 K CA 1.014 57.298 56.287 -0.005 0.000 0.758 23 K CB -1.679 30.818 32.500 -0.006 0.000 1.260 23 K HN 0.686 nan 8.250 nan 0.000 0.481 24 M N 1.338 120.941 119.600 0.005 0.000 2.294 24 M HA 0.120 4.600 4.480 0.000 0.000 0.335 24 M C 0.312 176.621 176.300 0.016 0.000 1.079 24 M CA -0.611 54.698 55.300 0.015 0.000 0.982 24 M CB 1.314 33.933 32.600 0.031 0.000 1.651 24 M HN 0.190 nan 8.290 nan 0.000 0.437 25 D N 0.165 120.569 120.400 0.007 0.000 2.432 25 D HA 0.187 4.827 4.640 0.000 0.000 0.258 25 D C 0.674 177.015 176.300 0.068 0.000 1.146 25 D CA -0.193 53.794 54.000 -0.022 0.000 1.015 25 D CB 0.513 41.281 40.800 -0.052 0.000 1.107 25 D HN 0.627 nan 8.370 nan 0.000 0.529 26 H N -0.441 118.614 119.070 -0.025 0.000 2.319 26 H HA -0.185 4.371 4.556 0.000 0.000 0.297 26 H C 2.031 177.334 175.328 -0.042 0.000 1.097 26 H CA 1.144 57.168 56.048 -0.040 0.000 1.285 26 H CB 0.005 29.733 29.762 -0.056 0.000 1.368 26 H HN 0.545 nan 8.280 nan 0.000 0.495 27 A N 1.390 124.268 122.820 0.096 0.000 1.873 27 A HA -0.227 4.093 4.320 0.000 0.000 0.218 27 A C 2.617 180.218 177.584 0.029 0.000 1.193 27 A CA 1.721 53.781 52.037 0.038 0.000 0.629 27 A CB -1.123 17.888 19.000 0.019 0.000 0.826 27 A HN 0.493 nan 8.150 nan 0.000 0.447 28 A N -0.572 122.267 122.820 0.032 0.000 1.851 28 A HA -0.100 4.220 4.320 0.000 0.000 0.216 28 A C 2.168 179.775 177.584 0.039 0.000 1.195 28 A CA 1.945 53.999 52.037 0.029 0.000 0.622 28 A CB -0.822 18.193 19.000 0.024 0.000 0.831 28 A HN 0.773 nan 8.150 nan 0.000 0.444 29 L N -0.175 121.080 121.223 0.054 0.000 2.012 29 L HA -0.132 4.208 4.340 0.000 0.000 0.210 29 L C 2.725 179.629 176.870 0.057 0.000 1.073 29 L CA 2.387 57.269 54.840 0.070 0.000 0.748 29 L CB -1.061 41.054 42.059 0.093 0.000 0.891 29 L HN 0.395 nan 8.230 nan 0.000 0.431 30 A N -1.370 121.459 122.820 0.015 0.000 1.883 30 A HA -0.242 4.078 4.320 0.000 0.000 0.217 30 A C 2.369 179.959 177.584 0.009 0.000 1.186 30 A CA 2.270 54.292 52.037 -0.024 0.000 0.624 30 A CB -1.137 17.827 19.000 -0.060 0.000 0.822 30 A HN 0.564 nan 8.150 nan 0.000 0.444 31 S N -0.004 115.706 115.700 0.016 0.000 2.359 31 S HA -0.170 4.300 4.470 0.000 0.000 0.223 31 S C 1.792 176.414 174.600 0.036 0.000 1.039 31 S CA 1.695 59.908 58.200 0.021 0.000 1.042 31 S CB -0.554 62.658 63.200 0.020 0.000 0.915 31 S HN 0.494 nan 8.310 nan 0.000 0.439 32 L N 0.575 121.827 121.223 0.047 0.000 2.275 32 L HA 0.007 4.347 4.340 0.000 0.000 0.215 32 L C 1.785 178.705 176.870 0.082 0.000 1.119 32 L CA 0.825 55.702 54.840 0.062 0.000 0.790 32 L CB -0.336 41.761 42.059 0.064 0.000 0.919 32 L HN 0.289 nan 8.230 nan 0.000 0.443 33 L N -1.097 120.182 121.223 0.093 0.000 2.554 33 L HA 0.228 4.568 4.340 0.000 0.000 0.225 33 L C 1.353 178.282 176.870 0.097 0.000 1.104 33 L CA 0.439 55.354 54.840 0.124 0.000 0.866 33 L CB -0.101 42.077 42.059 0.198 0.000 1.047 33 L HN 0.378 nan 8.230 nan 0.000 0.468 34 G N 0.530 109.367 108.800 0.062 0.000 2.160 34 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 34 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 34 G C 0.039 174.960 174.900 0.034 0.000 1.022 34 G CA -0.000 45.126 45.100 0.044 0.000 0.741 34 G HN 0.329 nan 8.290 nan 0.000 0.508 35 E N -0.402 119.806 120.200 0.014 0.000 2.334 35 E HA 0.669 5.019 4.350 0.000 0.000 0.256 35 E C 0.571 177.121 176.600 -0.083 0.000 0.958 35 E CA 0.056 56.432 56.400 -0.040 0.000 0.821 35 E CB 1.225 30.868 29.700 -0.095 0.000 1.269 35 E HN 0.463 nan 8.360 nan 0.000 0.413 36 T N -2.150 112.324 114.554 -0.133 0.000 2.928 36 T HA 0.292 4.642 4.350 0.000 0.000 0.284 36 T C -1.796 172.797 174.700 -0.178 0.000 1.008 36 T CA -1.753 60.274 62.100 -0.121 0.000 1.057 36 T CB 1.611 70.416 68.868 -0.105 0.000 1.018 36 T HN 0.103 nan 8.240 nan 0.000 0.493 37 P HA -0.057 nan 4.420 nan 0.000 0.220 37 P C 0.797 177.985 177.300 -0.187 0.000 1.148 37 P CA 1.002 64.036 63.100 -0.110 0.000 0.803 37 P CB 0.247 31.942 31.700 -0.009 0.000 0.782 38 E N -0.298 119.805 120.200 -0.162 0.000 2.072 38 E HA -0.082 4.268 4.350 0.000 0.000 0.191 38 E C 2.174 178.607 176.600 -0.279 0.000 0.985 38 E CA 1.454 57.754 56.400 -0.167 0.000 0.801 38 E CB -1.533 28.104 29.700 -0.105 0.000 0.750 38 E HN 0.199 nan 8.360 nan 0.000 0.452 39 T N 0.287 114.624 114.554 -0.361 0.000 2.788 39 T HA -0.109 4.241 4.350 0.000 0.000 0.268 39 T C 1.936 176.004 174.700 -1.055 0.000 1.044 39 T CA 1.094 62.852 62.100 -0.570 0.000 1.139 39 T CB -0.220 68.327 68.868 -0.535 0.000 0.867 39 T HN -0.027 nan 8.240 nan 0.000 0.454 40 V N 1.548 120.894 119.914 -0.947 0.000 2.358 40 V HA -0.111 4.009 4.120 0.000 0.000 0.246 40 V C 2.847 178.601 176.094 -0.566 0.000 1.047 40 V CA 1.589 63.362 62.300 -0.879 0.000 1.035 40 V CB -1.081 30.398 31.823 -0.573 0.000 0.658 40 V HN 0.510 nan 8.190 nan 0.000 0.452 41 A N -0.144 122.317 122.820 -0.598 0.000 2.019 41 A HA -0.050 4.270 4.320 0.000 0.000 0.219 41 A C 2.376 179.859 177.584 -0.168 0.000 1.164 41 A CA 1.853 53.644 52.037 -0.411 0.000 0.644 41 A CB -0.562 18.284 19.000 -0.256 0.000 0.805 41 A HN 0.550 nan 8.150 nan 0.000 0.449 42 A N -0.808 121.899 122.820 -0.187 0.000 1.873 42 A HA -0.081 4.239 4.320 0.000 0.000 0.215 42 A C 1.953 179.625 177.584 0.147 0.000 1.186 42 A CA 1.380 53.397 52.037 -0.035 0.000 0.616 42 A CB -0.793 18.172 19.000 -0.059 0.000 0.823 42 A HN 0.694 nan 8.150 nan 0.000 0.442 43 W N 0.537 121.844 121.300 0.012 0.000 2.333 43 W HA -0.122 4.538 4.660 0.000 0.000 0.316 43 W C 2.004 178.547 176.519 0.040 0.000 1.215 43 W CA 1.090 58.494 57.345 0.098 0.000 1.278 43 W CB -1.322 28.237 29.460 0.165 0.000 1.154 43 W HN 0.507 nan 8.180 nan 0.000 0.486 44 E N -0.354 119.956 120.200 0.183 0.000 2.515 44 E HA -0.171 4.179 4.350 0.000 0.000 0.201 44 E C 1.040 177.675 176.600 0.058 0.000 1.071 44 E CA 0.636 57.066 56.400 0.050 0.000 0.880 44 E CB -0.422 29.284 29.700 0.009 0.000 0.828 44 E HN 0.196 nan 8.360 nan 0.000 0.540 45 N N -0.454 118.299 118.700 0.090 0.000 2.187 45 N HA 0.057 4.797 4.740 0.000 0.000 0.212 45 N C 0.548 176.112 175.510 0.090 0.000 1.152 45 N CA 0.603 53.697 53.050 0.072 0.000 0.872 45 N CB 1.026 39.545 38.487 0.053 0.000 1.025 45 N HN 0.136 nan 8.380 nan 0.000 0.514 46 G N 0.378 109.256 108.800 0.130 0.000 2.141 46 G HA2 -0.218 3.742 3.960 0.000 0.000 0.231 46 G HA3 -0.218 3.742 3.960 0.000 0.000 0.231 46 G C 0.092 175.075 174.900 0.138 0.000 0.984 46 G CA 0.053 45.231 45.100 0.130 0.000 0.660 46 G HN 0.483 nan 8.290 nan 0.000 0.525 47 E N 0.079 120.389 120.200 0.183 0.000 2.499 47 E HA 0.400 4.751 4.350 0.000 0.000 0.207 47 E C 1.698 178.433 176.600 0.225 0.000 1.034 47 E CA 0.210 56.716 56.400 0.177 0.000 1.098 47 E CB 0.449 30.249 29.700 0.167 0.000 1.148 47 E HN 0.389 nan 8.360 nan 0.000 0.447 48 G N 0.135 109.040 108.800 0.174 0.000 3.337 48 G HA2 0.030 3.990 3.960 0.000 0.000 0.246 48 G HA3 0.030 3.990 3.960 0.000 0.000 0.246 48 G C 1.241 176.045 174.900 -0.160 0.000 1.131 48 G CA 0.157 45.236 45.100 -0.035 0.000 0.773 48 G HN 0.353 nan 8.290 nan 0.000 0.544 49 G N 1.139 109.907 108.800 -0.053 0.000 2.475 49 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 49 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 49 G C 1.383 176.223 174.900 -0.100 0.000 1.125 49 G CA 0.669 45.724 45.100 -0.075 0.000 0.755 49 G HN 0.403 nan 8.290 nan 0.000 0.565 50 E N 0.003 120.156 120.200 -0.077 0.000 2.479 50 E HA 0.171 4.521 4.350 0.000 0.000 0.193 50 E C 0.869 177.400 176.600 -0.115 0.000 1.049 50 E CA -0.290 56.067 56.400 -0.071 0.000 0.870 50 E CB 0.077 29.765 29.700 -0.021 0.000 0.944 50 E HN 0.386 nan 8.360 nan 0.000 0.492 51 L N 2.237 123.333 121.223 -0.212 0.000 2.490 51 L HA 0.006 4.346 4.340 0.000 0.000 0.274 51 L C 1.123 177.854 176.870 -0.231 0.000 1.201 51 L CA 0.159 54.826 54.840 -0.288 0.000 0.869 51 L CB 0.143 41.870 42.059 -0.554 0.000 1.123 51 L HN 0.008 nan 8.230 nan 0.000 0.484 52 T N 0.004 114.454 114.554 -0.173 0.000 2.899 52 T HA 0.174 4.524 4.350 0.000 0.000 0.284 52 T C 0.963 175.575 174.700 -0.147 0.000 1.004 52 T CA -0.870 61.151 62.100 -0.132 0.000 1.043 52 T CB 1.339 70.157 68.868 -0.084 0.000 1.013 52 T HN 0.486 nan 8.240 nan 0.000 0.518 53 L N 2.015 123.168 121.223 -0.116 0.000 2.043 53 L HA -0.079 4.261 4.340 0.000 0.000 0.212 53 L C 2.523 179.340 176.870 -0.089 0.000 1.075 53 L CA 2.318 57.096 54.840 -0.105 0.000 0.752 53 L CB -1.618 40.396 42.059 -0.075 0.000 0.891 53 L HN 0.966 nan 8.230 nan 0.000 0.432 54 T N -0.746 113.765 114.554 -0.072 0.000 2.746 54 T HA -0.228 4.122 4.350 0.000 0.000 0.267 54 T C 1.833 176.498 174.700 -0.058 0.000 1.039 54 T CA 1.846 63.913 62.100 -0.054 0.000 1.142 54 T CB -0.214 68.629 68.868 -0.041 0.000 0.866 54 T HN 0.511 nan 8.240 nan 0.000 0.444 55 Q N 0.265 120.016 119.800 -0.082 0.000 2.084 55 Q HA 0.012 4.352 4.340 0.000 0.000 0.202 55 Q C 2.434 178.358 176.000 -0.127 0.000 0.978 55 Q CA 1.074 56.821 55.803 -0.093 0.000 0.844 55 Q CB -0.380 28.278 28.738 -0.132 0.000 0.898 55 Q HN 0.474 nan 8.270 nan 0.000 0.426 56 L N -0.282 120.831 121.223 -0.182 0.000 2.042 56 L HA -0.154 4.186 4.340 0.000 0.000 0.210 56 L C 2.399 179.235 176.870 -0.058 0.000 1.076 56 L CA 1.187 55.916 54.840 -0.185 0.000 0.749 56 L CB -0.805 41.113 42.059 -0.235 0.000 0.893 56 L HN 0.346 nan 8.230 nan 0.000 0.432 57 G N -0.390 108.385 108.800 -0.042 0.000 2.422 57 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 57 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 57 G C 1.957 176.889 174.900 0.053 0.000 1.146 57 G CA 1.162 46.265 45.100 0.006 0.000 0.769 57 G HN 0.401 nan 8.290 nan 0.000 0.547 58 R N 0.624 121.148 120.500 0.040 0.000 2.090 58 R HA 0.274 4.614 4.340 0.000 0.000 0.228 58 R C 2.452 178.835 176.300 0.138 0.000 1.110 58 R CA 1.235 57.391 56.100 0.093 0.000 0.973 58 R CB -0.922 29.416 30.300 0.063 0.000 0.869 58 R HN 0.472 nan 8.270 nan 0.000 0.440 59 I N 0.762 121.390 120.570 0.096 0.000 2.179 59 I HA -0.209 3.961 4.170 0.000 0.000 0.242 59 I C 3.090 179.284 176.117 0.128 0.000 1.088 59 I CA 1.321 62.700 61.300 0.131 0.000 1.357 59 I CB -0.407 37.655 38.000 0.104 0.000 1.051 59 I HN 0.459 nan 8.210 nan 0.000 0.409 60 A N 0.316 123.203 122.820 0.112 0.000 1.877 60 A HA -0.320 4.000 4.320 0.000 0.000 0.216 60 A C 2.203 179.843 177.584 0.095 0.000 1.186 60 A CA 2.262 54.359 52.037 0.099 0.000 0.620 60 A CB -1.071 17.980 19.000 0.086 0.000 0.822 60 A HN 0.553 nan 8.150 nan 0.000 0.443 61 H N -0.270 118.823 119.070 0.038 0.000 2.319 61 H HA -0.104 4.452 4.556 0.000 0.000 0.299 61 H C 1.767 177.119 175.328 0.040 0.000 1.092 61 H CA 2.180 58.248 56.048 0.033 0.000 1.302 61 H CB -0.347 29.431 29.762 0.028 0.000 1.373 61 H HN 0.110 nan 8.280 nan 0.000 0.497 62 V N 0.509 120.410 119.914 -0.020 0.000 2.490 62 V HA -0.190 3.930 4.120 0.000 0.000 0.250 62 V C 2.237 178.295 176.094 -0.060 0.000 1.061 62 V CA 1.676 63.942 62.300 -0.057 0.000 1.064 62 V CB -0.442 31.427 31.823 0.076 0.000 0.670 62 V HN 0.418 nan 8.190 nan 0.000 0.461 63 L N 0.338 121.552 121.223 -0.016 0.000 2.611 63 L HA 0.306 4.646 4.340 0.000 0.000 0.229 63 L C 1.604 178.455 176.870 -0.032 0.000 1.137 63 L CA 0.611 55.447 54.840 -0.005 0.000 0.901 63 L CB -0.529 41.548 42.059 0.031 0.000 1.098 63 L HN 0.504 nan 8.230 nan 0.000 0.456 64 G N 0.587 109.336 108.800 -0.085 0.000 2.305 64 G HA2 -0.309 3.651 3.960 0.000 0.000 0.287 64 G HA3 -0.309 3.651 3.960 0.000 0.000 0.287 64 G C 0.247 175.134 174.900 -0.023 0.000 1.036 64 G CA 0.834 45.886 45.100 -0.080 0.000 0.887 64 G HN 0.382 nan 8.290 nan 0.000 0.505 65 T N -1.738 112.818 114.554 0.002 0.000 2.572 65 T HA 0.791 5.141 4.350 0.000 0.000 0.274 65 T C 0.390 175.114 174.700 0.040 0.000 0.949 65 T CA 0.913 63.026 62.100 0.022 0.000 1.126 65 T CB 1.181 70.062 68.868 0.021 0.000 1.478 65 T HN 1.309 nan 8.240 nan 0.000 0.492 66 S N -0.434 115.290 115.700 0.042 0.000 2.689 66 S HA 0.562 5.032 4.470 0.000 0.000 0.306 66 S C 1.329 175.960 174.600 0.051 0.000 1.104 66 S CA -0.812 57.415 58.200 0.045 0.000 0.973 66 S CB 0.692 63.914 63.200 0.036 0.000 1.121 66 S HN 0.631 nan 8.310 nan 0.000 0.523 67 I N 0.999 121.595 120.570 0.043 0.000 2.361 67 I HA -0.036 4.134 4.170 0.000 0.000 0.251 67 I C 2.599 178.745 176.117 0.048 0.000 1.133 67 I CA 1.443 62.769 61.300 0.042 0.000 1.413 67 I CB -0.919 37.084 38.000 0.005 0.000 1.073 67 I HN 0.928 nan 8.210 nan 0.000 0.424 68 G N 0.617 109.439 108.800 0.036 0.000 2.432 68 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 68 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 68 G C 1.843 176.769 174.900 0.043 0.000 1.135 68 G CA 0.736 45.857 45.100 0.034 0.000 0.767 68 G HN 0.488 nan 8.290 nan 0.000 0.550 69 A N 0.213 123.059 122.820 0.044 0.000 2.067 69 A HA 0.228 4.548 4.320 0.000 0.000 0.219 69 A C 2.150 179.765 177.584 0.051 0.000 1.158 69 A CA 0.830 52.891 52.037 0.040 0.000 0.661 69 A CB -0.182 18.839 19.000 0.034 0.000 0.801 69 A HN 0.372 nan 8.150 nan 0.000 0.452 70 L N 0.010 121.285 121.223 0.085 0.000 2.640 70 L HA 0.125 4.465 4.340 0.000 0.000 0.230 70 L C 0.510 177.501 176.870 0.202 0.000 1.123 70 L CA 0.334 55.253 54.840 0.132 0.000 0.900 70 L CB -0.082 42.113 42.059 0.227 0.000 1.146 70 L HN 0.401 nan 8.230 nan 0.000 0.484 71 T N -2.386 112.247 114.554 0.131 0.000 2.912 71 T HA 0.539 4.889 4.350 0.000 0.000 0.288 71 T C -2.579 172.163 174.700 0.071 0.000 1.030 71 T CA -2.023 60.146 62.100 0.115 0.000 1.020 71 T CB 1.993 70.900 68.868 0.066 0.000 1.056 71 T HN -0.196 nan 8.240 nan 0.000 0.480 72 P HA 0.298 nan 4.420 nan 0.000 0.272 72 P C -2.191 175.127 177.300 0.031 0.000 1.240 72 P CA -1.001 62.125 63.100 0.043 0.000 0.791 72 P CB -0.564 31.161 31.700 0.043 0.000 0.978 73 P HA 0.076 nan 4.420 nan 0.000 0.273 73 P C 0.802 178.113 177.300 0.018 0.000 1.250 73 P CA -0.272 62.840 63.100 0.020 0.000 0.793 73 P CB 0.285 31.996 31.700 0.018 0.000 1.011 74 A N 0.576 123.405 122.820 0.015 0.000 1.958 74 A HA 0.146 4.466 4.320 0.000 0.000 0.221 74 A C 1.197 178.789 177.584 0.012 0.000 1.178 74 A CA 2.070 54.114 52.037 0.013 0.000 0.642 74 A CB -1.472 17.535 19.000 0.013 0.000 0.816 74 A HN 1.082 nan 8.150 nan 0.000 0.453 75 G N -2.190 106.618 108.800 0.013 0.000 2.353 75 G HA2 0.153 4.113 3.960 0.000 0.000 0.615 75 G HA3 0.153 4.113 3.960 0.000 0.000 0.615 75 G C -1.060 173.846 174.900 0.011 0.000 1.280 75 G CA -0.079 45.028 45.100 0.012 0.000 1.000 75 G HN 0.689 nan 8.290 nan 0.000 0.516 76 N N 0.731 119.436 118.700 0.009 0.000 2.491 76 N HA 0.460 5.200 4.740 0.000 0.000 0.274 76 N C -0.345 175.169 175.510 0.007 0.000 1.023 76 N CA 0.015 53.070 53.050 0.008 0.000 0.902 76 N CB 1.566 40.058 38.487 0.007 0.000 1.267 76 N HN 0.612 nan 8.380 nan 0.000 0.503 77 D N 2.908 123.312 120.400 0.007 0.000 2.462 77 D HA 0.161 4.801 4.640 0.000 0.000 0.221 77 D C 0.401 176.704 176.300 0.005 0.000 1.173 77 D CA -0.067 53.937 54.000 0.006 0.000 0.831 77 D CB 0.102 40.906 40.800 0.007 0.000 1.001 77 D HN 0.302 nan 8.370 nan 0.000 0.499 78 L N -0.132 121.093 121.223 0.004 0.000 2.399 78 L HA 0.369 4.709 4.340 0.000 0.000 0.265 78 L C 0.208 177.078 176.870 0.001 0.000 1.089 78 L CA -0.667 54.175 54.840 0.002 0.000 0.802 78 L CB 1.040 43.099 42.059 0.001 0.000 1.180 78 L HN -0.085 nan 8.230 nan 0.000 0.454 79 D N 1.816 122.215 120.400 -0.000 0.000 2.477 79 D HA 0.070 4.710 4.640 0.000 0.000 0.239 79 D C -0.626 175.673 176.300 -0.002 0.000 1.102 79 D CA -0.196 53.804 54.000 -0.001 0.000 0.901 79 D CB 0.419 41.219 40.800 -0.001 0.000 1.026 79 D HN 0.480 nan 8.370 nan 0.000 0.515 80 D N 2.868 123.267 120.400 -0.002 0.000 2.699 80 D HA -0.185 4.455 4.640 0.000 0.000 0.239 80 D C 1.038 177.335 176.300 -0.005 0.000 1.136 80 D CA 1.327 55.325 54.000 -0.003 0.000 0.668 80 D CB -1.032 39.766 40.800 -0.004 0.000 1.060 80 D HN 0.860 nan 8.370 nan 0.000 0.429 81 G N -2.278 106.519 108.800 -0.004 0.000 2.176 81 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 81 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 81 G C 0.316 175.212 174.900 -0.008 0.000 0.979 81 G CA 0.382 45.478 45.100 -0.006 0.000 0.641 81 G HN 0.603 nan 8.290 nan 0.000 0.530 82 V N 0.916 120.827 119.914 -0.006 0.000 2.823 82 V HA 0.835 4.955 4.120 0.000 0.000 0.312 82 V C -0.047 176.045 176.094 -0.004 0.000 1.072 82 V CA -0.668 61.627 62.300 -0.007 0.000 0.937 82 V CB 2.300 34.118 31.823 -0.009 0.000 1.013 82 V HN 0.452 nan 8.190 nan 0.000 0.430 83 I N 4.067 124.635 120.570 -0.004 0.000 2.607 83 I HA 0.613 4.783 4.170 0.000 0.000 0.290 83 I C -1.536 174.580 176.117 -0.001 0.000 1.129 83 I CA -0.491 60.809 61.300 -0.000 0.000 1.042 83 I CB 1.727 39.729 38.000 0.003 0.000 1.242 83 I HN 0.556 nan 8.210 nan 0.000 0.421 84 I N 6.411 126.981 120.570 0.001 0.000 2.608 84 I HA 0.411 4.581 4.170 0.000 0.000 0.295 84 I C -0.897 175.223 176.117 0.004 0.000 1.049 84 I CA -0.608 60.693 61.300 0.001 0.000 1.063 84 I CB 2.096 40.096 38.000 -0.001 0.000 1.248 84 I HN 0.514 nan 8.210 nan 0.000 0.424 85 Q N 6.191 125.995 119.800 0.006 0.000 2.310 85 Q HA 0.446 4.786 4.340 0.000 0.000 0.270 85 Q C -1.472 174.534 176.000 0.009 0.000 1.025 85 Q CA -0.890 54.918 55.803 0.009 0.000 0.772 85 Q CB 1.832 30.579 28.738 0.014 0.000 1.253 85 Q HN 0.504 nan 8.270 nan 0.000 0.450 86 M N 4.822 124.428 119.600 0.009 0.000 2.255 86 M HA 0.231 4.711 4.480 0.000 0.000 0.336 86 M C -1.541 174.766 176.300 0.011 0.000 1.135 86 M CA -2.414 52.891 55.300 0.008 0.000 1.145 86 M CB 0.265 32.869 32.600 0.007 0.000 1.473 86 M HN 0.490 nan 8.290 nan 0.000 0.462 87 P HA -0.208 nan 4.420 nan 0.000 0.220 87 P C 0.385 177.694 177.300 0.014 0.000 1.144 87 P CA 1.689 64.798 63.100 0.014 0.000 0.800 87 P CB -0.200 31.508 31.700 0.012 0.000 0.772 88 D N -0.127 120.280 120.400 0.012 0.000 2.289 88 D HA -0.134 4.507 4.640 0.000 0.000 0.207 88 D C 1.537 177.845 176.300 0.013 0.000 0.966 88 D CA 0.572 54.579 54.000 0.012 0.000 0.868 88 D CB -0.670 40.136 40.800 0.009 0.000 0.943 88 D HN 0.205 nan 8.370 nan 0.000 0.514 89 E N 0.067 120.275 120.200 0.014 0.000 2.435 89 E HA 0.036 4.386 4.350 0.000 0.000 0.195 89 E C 0.220 176.831 176.600 0.019 0.000 1.029 89 E CA -0.140 56.269 56.400 0.015 0.000 0.865 89 E CB 0.028 29.736 29.700 0.013 0.000 0.833 89 E HN 0.288 nan 8.360 nan 0.000 0.510 90 R N 3.096 123.610 120.500 0.023 0.000 2.502 90 R HA 0.031 4.371 4.340 0.000 0.000 0.292 90 R C -2.147 174.173 176.300 0.032 0.000 0.998 90 R CA -0.815 55.303 56.100 0.030 0.000 1.056 90 R CB -0.331 29.989 30.300 0.034 0.000 0.939 90 R HN 0.036 nan 8.270 nan 0.000 0.411 91 P HA 0.149 nan 4.420 nan 0.000 0.279 91 P C -0.645 176.686 177.300 0.052 0.000 1.239 91 P CA -0.222 62.900 63.100 0.037 0.000 0.789 91 P CB 0.828 32.548 31.700 0.032 0.000 0.933 92 I N 3.457 124.058 120.570 0.051 0.000 2.378 92 I HA 0.332 4.502 4.170 0.000 0.000 0.291 92 I C 0.186 176.350 176.117 0.079 0.000 0.992 92 I CA -0.281 61.058 61.300 0.065 0.000 1.154 92 I CB 1.111 39.138 38.000 0.046 0.000 1.315 92 I HN 0.141 nan 8.210 nan 0.000 0.448 93 L N 6.798 128.096 121.223 0.125 0.000 2.386 93 L HA 0.541 4.881 4.340 0.000 0.000 0.271 93 L C -0.292 176.693 176.870 0.192 0.000 0.993 93 L CA -1.156 53.771 54.840 0.145 0.000 0.819 93 L CB 1.657 43.805 42.059 0.148 0.000 1.294 93 L HN 0.491 nan 8.230 nan 0.000 0.414 94 K N 1.259 121.742 120.400 0.137 0.000 2.185 94 K HA 0.423 4.743 4.320 0.000 0.000 0.271 94 K C 0.311 177.015 176.600 0.173 0.000 1.013 94 K CA -0.522 55.834 56.287 0.116 0.000 0.943 94 K CB 1.317 33.858 32.500 0.070 0.000 0.998 94 K HN 0.686 nan 8.250 nan 0.000 0.468 95 G N 1.788 110.668 108.800 0.133 0.000 4.757 95 G HA2 0.356 4.316 3.960 0.000 0.000 0.303 95 G HA3 0.356 4.316 3.960 0.000 0.000 0.303 95 G C -0.242 174.722 174.900 0.107 0.000 1.318 95 G CA -0.528 44.672 45.100 0.167 0.000 1.020 95 G HN 0.351 nan 8.290 nan 0.000 0.589 103 Y N -0.185 120.037 120.300 -0.130 0.000 2.492 103 Y HA 0.692 5.242 4.550 0.000 0.000 0.346 103 Y C -0.668 175.014 175.900 -0.364 0.000 0.997 103 Y CA -1.844 56.081 58.100 -0.293 0.000 1.025 103 Y CB 2.464 40.680 38.460 -0.407 0.000 1.263 103 Y HN 0.414 nan 8.280 nan 0.000 0.454 104 V N 3.743 123.477 119.914 -0.300 0.000 2.483 104 V HA 0.357 4.477 4.120 0.000 0.000 0.297 104 V C -1.377 174.539 176.094 -0.297 0.000 1.027 104 V CA -1.198 60.973 62.300 -0.215 0.000 0.855 104 V CB 1.235 32.996 31.823 -0.103 0.000 0.995 104 V HN 0.615 nan 8.190 nan 0.000 0.424 105 Y N 3.102 123.445 120.300 0.071 0.000 2.434 105 Y HA 0.421 4.971 4.550 0.000 0.000 0.341 105 Y C 0.471 176.395 175.900 0.040 0.000 0.965 105 Y CA -0.571 57.565 58.100 0.060 0.000 1.205 105 Y CB 0.837 39.333 38.460 0.060 0.000 1.121 105 Y HN 0.627 nan 8.280 nan 0.000 0.507 106 N N 2.700 121.492 118.700 0.153 0.000 2.500 106 N HA 0.263 5.003 4.740 0.000 0.000 0.236 106 N C -1.228 174.345 175.510 0.105 0.000 1.022 106 N CA -0.337 52.773 53.050 0.100 0.000 0.935 106 N CB 0.486 39.008 38.487 0.058 0.000 1.147 106 N HN 0.456 nan 8.380 nan 0.000 0.512 107 C N 2.897 122.255 119.300 0.097 0.000 2.629 107 C HA 0.203 4.663 4.460 0.000 0.000 0.410 107 C C 1.123 176.148 174.990 0.058 0.000 1.339 107 C CA -0.762 58.302 59.018 0.077 0.000 1.810 107 C CB -1.285 26.490 27.740 0.058 0.000 2.549 107 C HN 0.596 nan 8.230 nan 0.000 0.589 108 L N 2.826 124.084 121.223 0.058 0.000 2.569 108 L HA 0.448 4.788 4.340 0.000 0.000 0.247 108 L C 0.703 177.596 176.870 0.038 0.000 1.135 108 L CA -0.611 54.257 54.840 0.047 0.000 0.812 108 L CB 0.035 42.125 42.059 0.052 0.000 1.431 108 L HN 0.412 nan 8.230 nan 0.000 0.499 109 V N 1.384 121.317 119.914 0.031 0.000 2.814 109 V HA 0.002 4.122 4.120 0.000 0.000 0.307 109 V C 0.191 176.301 176.094 0.028 0.000 1.089 109 V CA 0.619 62.933 62.300 0.024 0.000 1.212 109 V CB 0.189 32.022 31.823 0.016 0.000 0.912 109 V HN 0.598 nan 8.190 nan 0.000 0.497 110 R N 3.283 123.797 120.500 0.023 0.000 2.867 110 R HA 0.679 5.019 4.340 0.000 0.000 0.268 110 R C -0.979 175.333 176.300 0.019 0.000 1.014 110 R CA -0.629 55.486 56.100 0.025 0.000 0.946 110 R CB 2.241 32.555 30.300 0.023 0.000 1.208 110 R HN 0.733 nan 8.270 nan 0.000 0.477 111 T N -0.262 114.304 114.554 0.020 0.000 2.982 111 T HA 0.221 4.571 4.350 0.000 0.000 0.321 111 T C 0.078 174.788 174.700 0.017 0.000 1.229 111 T CA -0.687 61.423 62.100 0.016 0.000 1.044 111 T CB 1.484 70.360 68.868 0.014 0.000 1.184 111 T HN 0.539 nan 8.240 nan 0.000 0.477 112 K N 1.904 122.313 120.400 0.014 0.000 2.515 112 K HA 0.072 4.392 4.320 0.000 0.000 0.196 112 K C 1.686 178.295 176.600 0.015 0.000 1.038 112 K CA 0.398 56.693 56.287 0.014 0.000 0.967 112 K CB 0.150 32.657 32.500 0.011 0.000 0.780 112 K HN 0.310 nan 8.250 nan 0.000 0.483 113 R N -0.037 120.472 120.500 0.015 0.000 2.297 113 R HA 0.106 4.446 4.340 0.000 0.000 0.197 113 R C 0.362 176.674 176.300 0.020 0.000 0.943 113 R CA 0.280 56.389 56.100 0.015 0.000 1.038 113 R CB 0.680 30.986 30.300 0.011 0.000 0.957 113 R HN 0.012 nan 8.270 nan 0.000 0.484 114 A N 0.770 123.605 122.820 0.025 0.000 3.399 114 A HA 0.372 4.692 4.320 0.000 0.000 0.262 114 A C -2.201 175.408 177.584 0.042 0.000 1.145 114 A CA -0.843 51.216 52.037 0.036 0.000 0.916 114 A CB 0.812 19.834 19.000 0.037 0.000 1.360 114 A HN -0.120 nan 8.150 nan 0.000 0.628 115 P HA -0.232 nan 4.420 nan 0.000 0.218 115 P C 1.731 179.053 177.300 0.037 0.000 1.146 115 P CA 2.226 65.344 63.100 0.030 0.000 0.820 115 P CB 0.231 31.945 31.700 0.023 0.000 0.778 116 S N -1.641 114.090 115.700 0.052 0.000 2.522 116 S HA -0.014 4.456 4.470 0.000 0.000 0.227 116 S C 0.796 175.450 174.600 0.089 0.000 0.986 116 S CA -0.191 58.045 58.200 0.060 0.000 0.929 116 S CB -1.071 62.171 63.200 0.070 0.000 0.769 116 S HN 0.016 nan 8.310 nan 0.000 0.529 117 L N 2.933 124.215 121.223 0.098 0.000 2.485 117 L HA 0.453 4.793 4.340 0.000 0.000 0.279 117 L C -0.939 175.982 176.870 0.085 0.000 1.124 117 L CA 0.090 55.000 54.840 0.118 0.000 0.888 117 L CB 0.650 42.763 42.059 0.090 0.000 1.217 117 L HN 0.109 nan 8.230 nan 0.000 0.464 118 V N 8.278 128.249 119.914 0.095 0.000 2.380 118 V HA 0.415 4.535 4.120 0.000 0.000 0.268 118 V C -2.211 173.935 176.094 0.087 0.000 1.008 118 V CA -0.914 61.425 62.300 0.065 0.000 0.823 118 V CB 1.117 32.959 31.823 0.030 0.000 1.053 118 V HN 0.707 nan 8.190 nan 0.000 0.446 119 P HA 0.740 nan 4.420 nan 0.000 0.287 119 P C -1.239 176.119 177.300 0.096 0.000 1.270 119 P CA -0.517 62.648 63.100 0.108 0.000 0.844 119 P CB 2.561 34.321 31.700 0.099 0.000 1.068 120 L N 0.324 121.613 121.223 0.111 0.000 2.671 120 L HA 0.540 4.880 4.340 0.000 0.000 0.259 120 L C -0.775 176.161 176.870 0.110 0.000 1.021 120 L CA -1.282 53.630 54.840 0.120 0.000 0.871 120 L CB 1.822 43.984 42.059 0.173 0.000 1.472 120 L HN -0.014 nan 8.230 nan 0.000 0.410 121 V N 1.880 121.853 119.914 0.098 0.000 2.357 121 V HA 0.437 4.557 4.120 0.000 0.000 0.284 121 V C -0.317 175.810 176.094 0.054 0.000 1.018 121 V CA -0.576 61.761 62.300 0.062 0.000 0.841 121 V CB 1.816 33.666 31.823 0.045 0.000 0.991 121 V HN 0.435 nan 8.190 nan 0.000 0.437 122 V N 4.263 124.188 119.914 0.017 0.000 2.370 122 V HA 0.388 4.508 4.120 0.000 0.000 0.279 122 V C -0.213 175.801 176.094 -0.133 0.000 1.029 122 V CA -0.759 61.517 62.300 -0.039 0.000 0.870 122 V CB 1.608 33.436 31.823 0.008 0.000 0.984 122 V HN 0.754 nan 8.190 nan 0.000 0.451 123 D N 3.811 124.105 120.400 -0.175 0.000 2.316 123 D HA 0.273 4.913 4.640 0.000 0.000 0.245 123 D C -0.293 175.829 176.300 -0.296 0.000 1.171 123 D CA -0.011 53.879 54.000 -0.184 0.000 0.856 123 D CB 2.055 42.772 40.800 -0.139 0.000 1.090 123 D HN 0.264 nan 8.370 nan 0.000 0.476 124 V N 4.558 124.291 119.914 -0.300 0.000 2.304 124 V HA 0.096 4.216 4.120 0.000 0.000 0.269 124 V C 1.471 177.397 176.094 -0.279 0.000 1.036 124 V CA -0.310 61.740 62.300 -0.417 0.000 0.840 124 V CB 0.816 32.438 31.823 -0.336 0.000 1.036 124 V HN 0.457 nan 8.190 nan 0.000 0.466 125 L N 3.362 124.420 121.223 -0.275 0.000 2.558 125 L HA 0.127 4.467 4.340 0.000 0.000 0.225 125 L C 1.208 178.009 176.870 -0.114 0.000 1.128 125 L CA 0.449 55.195 54.840 -0.157 0.000 0.868 125 L CB -0.216 41.772 42.059 -0.118 0.000 1.006 125 L HN 0.769 nan 8.230 nan 0.000 0.454 126 T N -3.194 111.284 114.554 -0.128 0.000 2.829 126 T HA 0.357 4.708 4.350 0.000 0.000 0.280 126 T C -0.163 174.498 174.700 -0.066 0.000 0.999 126 T CA -0.818 61.238 62.100 -0.073 0.000 0.983 126 T CB 1.913 70.758 68.868 -0.039 0.000 0.968 126 T HN 0.138 nan 8.240 nan 0.000 0.446 127 D N 1.479 121.849 120.400 -0.049 0.000 2.755 127 D HA 0.160 4.800 4.640 0.000 0.000 0.257 127 D C -0.179 176.090 176.300 -0.053 0.000 1.291 127 D CA -0.524 53.449 54.000 -0.046 0.000 0.836 127 D CB -0.221 40.555 40.800 -0.039 0.000 1.059 127 D HN 0.500 nan 8.370 nan 0.000 0.486 128 N N 1.220 119.888 118.700 -0.054 0.000 2.623 128 N HA 0.213 4.953 4.740 0.000 0.000 0.256 128 N C -2.134 173.328 175.510 -0.081 0.000 1.045 128 N CA -1.632 51.380 53.050 -0.064 0.000 0.863 128 N CB 2.289 40.754 38.487 -0.037 0.000 1.182 128 N HN -0.221 nan 8.380 nan 0.000 0.523 129 P HA -0.089 nan 4.420 nan 0.000 0.217 129 P C 0.452 177.707 177.300 -0.074 0.000 1.148 129 P CA 1.094 64.068 63.100 -0.210 0.000 0.828 129 P CB 0.455 31.808 31.700 -0.579 0.000 0.783 130 D N -0.552 119.813 120.400 -0.058 0.000 2.221 130 D HA -0.140 4.500 4.640 0.000 0.000 0.204 130 D C 0.621 176.933 176.300 0.021 0.000 0.982 130 D CA 1.266 55.261 54.000 -0.008 0.000 0.857 130 D CB -0.770 40.022 40.800 -0.014 0.000 0.934 130 D HN 0.334 nan 8.370 nan 0.000 0.475 131 D N -0.352 120.057 120.400 0.015 0.000 2.358 131 D HA 0.267 4.907 4.640 0.000 0.000 0.224 131 D C 0.054 176.391 176.300 0.062 0.000 1.123 131 D CA -0.079 53.943 54.000 0.037 0.000 0.833 131 D CB 0.301 41.117 40.800 0.027 0.000 0.946 131 D HN 0.058 nan 8.370 nan 0.000 0.505 132 A N 1.892 124.750 122.820 0.062 0.000 2.477 132 A HA 0.317 4.637 4.320 0.000 0.000 0.246 132 A C 0.439 178.082 177.584 0.098 0.000 1.078 132 A CA -0.258 51.815 52.037 0.060 0.000 0.770 132 A CB 0.225 19.228 19.000 0.005 0.000 1.011 132 A HN 0.202 nan 8.150 nan 0.000 0.494 133 K N 2.277 122.717 120.400 0.067 0.000 2.376 133 K HA 0.615 4.935 4.320 0.000 0.000 0.257 133 K C -1.646 174.971 176.600 0.028 0.000 0.939 133 K CA -0.536 55.818 56.287 0.112 0.000 0.809 133 K CB 1.236 33.770 32.500 0.056 0.000 1.121 133 K HN 0.288 nan 8.250 nan 0.000 0.425 134 F N 1.365 121.279 119.950 -0.060 0.000 2.389 134 F HA 0.381 4.908 4.527 0.000 0.000 0.337 134 F C 1.193 176.913 175.800 -0.133 0.000 1.112 134 F CA 0.388 58.328 58.000 -0.101 0.000 1.192 134 F CB 0.840 39.807 39.000 -0.055 0.000 1.185 134 F HN 0.922 nan 8.300 nan 0.000 0.552 135 N N -0.492 118.173 118.700 -0.058 0.000 2.853 135 N HA 0.790 5.530 4.740 0.000 0.000 0.258 135 N C -0.223 175.212 175.510 -0.124 0.000 1.444 135 N CA -0.384 52.605 53.050 -0.102 0.000 0.837 135 N CB 0.932 39.318 38.487 -0.170 0.000 1.489 135 N HN 1.422 nan 8.380 nan 0.000 0.529 141 N N 0.992 119.478 118.700 -0.356 0.000 2.482 141 N HA 0.461 5.201 4.740 0.000 0.000 0.260 141 N C -0.428 174.704 175.510 -0.630 0.000 1.236 141 N CA 0.221 52.938 53.050 -0.555 0.000 0.938 141 N CB 1.528 39.655 38.487 -0.600 0.000 1.128 141 N HN 0.650 nan 8.380 nan 0.000 0.448 142 E N 0.563 120.458 120.200 -0.509 0.000 2.304 142 E HA 0.290 4.640 4.350 0.000 0.000 0.277 142 E C -1.722 174.935 176.600 0.095 0.000 0.898 142 E CA -0.547 55.770 56.400 -0.138 0.000 0.764 142 E CB 1.270 30.895 29.700 -0.125 0.000 1.216 142 E HN 0.369 nan 8.360 nan 0.000 0.419 143 F N 5.112 125.235 119.950 0.288 0.000 2.443 143 F HA 0.637 5.164 4.527 0.000 0.000 0.335 143 F C -1.856 174.045 175.800 0.168 0.000 1.104 143 F CA -0.457 57.722 58.000 0.298 0.000 1.013 143 F CB 0.739 39.949 39.000 0.350 0.000 1.136 143 F HN 0.375 nan 8.300 nan 0.000 0.470 144 L N 6.189 126.860 121.223 -0.921 0.000 2.371 144 L HA 0.587 4.927 4.340 0.000 0.000 0.262 144 L C -1.579 174.819 176.870 -0.786 0.000 1.006 144 L CA -0.749 53.682 54.840 -0.681 0.000 0.818 144 L CB 2.219 44.061 42.059 -0.361 0.000 1.354 144 L HN 0.678 nan 8.230 nan 0.000 0.415 145 F N 1.215 120.841 119.950 -0.541 0.000 2.574 145 F HA 0.621 5.148 4.527 0.000 0.000 0.313 145 F C -0.881 174.804 175.800 -0.192 0.000 1.130 145 F CA -0.840 56.981 58.000 -0.298 0.000 0.936 145 F CB 1.620 40.560 39.000 -0.100 0.000 1.219 145 F HN 0.051 nan 8.300 nan 0.000 0.445 146 V N 8.309 127.788 119.914 -0.726 0.000 2.370 146 V HA 0.069 4.189 4.120 0.000 0.000 0.257 146 V C 1.182 176.912 176.094 -0.608 0.000 1.064 146 V CA 0.206 62.185 62.300 -0.536 0.000 0.975 146 V CB 0.498 32.078 31.823 -0.406 0.000 1.067 146 V HN 0.953 nan 8.190 nan 0.000 0.485 147 L N 2.882 123.949 121.223 -0.261 0.000 2.044 147 L HA 0.125 4.465 4.340 0.000 0.000 0.205 147 L C 1.156 177.977 176.870 -0.080 0.000 1.075 147 L CA 1.428 56.233 54.840 -0.058 0.000 0.747 147 L CB 0.338 42.434 42.059 0.062 0.000 0.903 147 L HN 0.710 nan 8.230 nan 0.000 0.435 148 E N -1.874 118.264 120.200 -0.103 0.000 2.366 148 E HA 0.438 4.789 4.350 0.000 0.000 0.278 148 E C -0.313 176.231 176.600 -0.094 0.000 0.923 148 E CA 0.059 56.411 56.400 -0.080 0.000 0.761 148 E CB 1.759 31.428 29.700 -0.051 0.000 1.231 148 E HN 0.195 nan 8.360 nan 0.000 0.443 149 G N 2.603 111.357 108.800 -0.076 0.000 2.642 149 G HA2 -0.234 3.726 3.960 0.000 0.000 0.231 149 G HA3 -0.234 3.726 3.960 0.000 0.000 0.231 149 G C -0.759 174.098 174.900 -0.072 0.000 1.338 149 G CA -0.068 44.992 45.100 -0.067 0.000 0.883 149 G HN 0.562 nan 8.290 nan 0.000 0.570 150 E N -0.315 119.855 120.200 -0.051 0.000 2.199 150 E HA 0.496 4.846 4.350 0.000 0.000 0.265 150 E C -0.364 176.227 176.600 -0.014 0.000 0.882 150 E CA -0.869 55.510 56.400 -0.035 0.000 0.759 150 E CB 1.637 31.331 29.700 -0.010 0.000 1.148 150 E HN 0.361 nan 8.360 nan 0.000 0.412 151 I N 2.616 123.179 120.570 -0.013 0.000 2.359 151 I HA 0.172 4.342 4.170 0.000 0.000 0.294 151 I C -0.117 176.070 176.117 0.117 0.000 0.987 151 I CA -0.500 60.824 61.300 0.039 0.000 1.225 151 I CB 1.085 39.077 38.000 -0.013 0.000 1.366 151 I HN 0.579 nan 8.210 nan 0.000 0.466 152 H N 7.096 126.217 119.070 0.086 0.000 2.552 152 H HA 0.475 5.031 4.556 0.000 0.000 0.311 152 H C -0.645 174.773 175.328 0.151 0.000 1.071 152 H CA -0.352 55.752 56.048 0.094 0.000 1.307 152 H CB 1.150 30.944 29.762 0.054 0.000 1.416 152 H HN 0.593 nan 8.280 nan 0.000 0.464 153 M N 5.013 124.566 119.600 -0.078 0.000 2.436 153 M HA 0.448 4.928 4.480 0.000 0.000 0.331 153 M C -1.572 174.734 176.300 0.011 0.000 1.135 153 M CA -0.600 54.726 55.300 0.043 0.000 0.987 153 M CB 1.069 33.786 32.600 0.195 0.000 1.687 153 M HN 0.589 nan 8.290 nan 0.000 0.445 154 K N 3.732 124.124 120.400 -0.013 0.000 2.469 154 K HA 0.719 5.039 4.320 0.000 0.000 0.254 154 K C -1.949 174.794 176.600 0.238 0.000 0.939 154 K CA -0.579 55.749 56.287 0.067 0.000 0.812 154 K CB 2.482 34.940 32.500 -0.069 0.000 1.301 154 K HN 0.831 nan 8.250 nan 0.000 0.433 155 W N -0.510 120.862 121.300 0.120 0.000 2.982 155 W HA 0.529 5.189 4.660 0.000 0.000 0.344 155 W C -0.000 176.647 176.519 0.213 0.000 1.215 155 W CA -0.013 57.465 57.345 0.221 0.000 1.182 155 W CB -0.092 29.404 29.460 0.059 0.000 1.437 155 W HN 0.813 nan 8.180 nan 0.000 0.570 156 G N 0.829 109.764 108.800 0.224 0.000 4.686 156 G HA2 0.081 4.041 3.960 0.000 0.000 0.235 156 G HA3 0.081 4.041 3.960 0.000 0.000 0.235 156 G C -0.219 174.673 174.900 -0.013 0.000 1.589 156 G CA 1.285 46.390 45.100 0.008 0.000 1.172 156 G HN 1.708 nan 8.290 nan 0.000 0.660 163 E N 0.265 120.246 120.200 -0.365 0.000 2.446 163 E HA 0.849 5.199 4.350 0.000 0.000 0.276 163 E C -1.546 175.056 176.600 0.003 0.000 0.969 163 E CA -1.427 54.891 56.400 -0.138 0.000 0.800 163 E CB 2.453 32.089 29.700 -0.108 0.000 1.341 163 E HN 0.574 nan 8.360 nan 0.000 0.460 164 A N 1.326 124.119 122.820 -0.044 0.000 2.582 164 A HA 0.382 4.702 4.320 0.000 0.000 0.297 164 A C -1.957 175.579 177.584 -0.079 0.000 1.059 164 A CA -0.687 51.364 52.037 0.024 0.000 0.705 164 A CB 1.417 20.535 19.000 0.196 0.000 1.279 164 A HN 0.398 nan 8.150 nan 0.000 0.404 165 L N 3.512 124.720 121.223 -0.026 0.000 2.257 165 L HA 0.634 4.974 4.340 0.000 0.000 0.290 165 L C -1.338 175.536 176.870 0.006 0.000 1.044 165 L CA -0.349 54.490 54.840 -0.002 0.000 0.810 165 L CB 0.320 42.399 42.059 0.033 0.000 1.193 165 L HN 0.678 nan 8.230 nan 0.000 0.425 166 L N 8.228 129.451 121.223 -0.001 0.000 2.294 166 L HA 0.510 4.850 4.340 0.000 0.000 0.283 166 L C -2.091 174.746 176.870 -0.054 0.000 1.015 166 L CA -1.677 53.146 54.840 -0.027 0.000 0.831 166 L CB 1.790 43.826 42.059 -0.038 0.000 1.217 166 L HN 0.456 nan 8.230 nan 0.000 0.420 167 P HA 0.117 nan 4.420 nan 0.000 0.276 167 P C -0.353 176.868 177.300 -0.131 0.000 1.261 167 P CA -0.388 62.669 63.100 -0.072 0.000 0.800 167 P CB 0.538 32.210 31.700 -0.047 0.000 1.066 168 T N 0.171 114.646 114.554 -0.131 0.000 2.908 168 T HA 0.322 4.672 4.350 0.000 0.000 0.301 168 T C 1.372 175.931 174.700 -0.236 0.000 1.019 168 T CA 1.456 63.438 62.100 -0.196 0.000 1.152 168 T CB -0.552 68.240 68.868 -0.126 0.000 0.966 168 T HN 0.843 nan 8.240 nan 0.000 0.540 169 G N 1.550 110.067 108.800 -0.472 0.000 2.194 169 G HA2 -0.064 3.896 3.960 0.000 0.000 0.236 169 G HA3 -0.064 3.896 3.960 0.000 0.000 0.236 169 G C 0.285 174.996 174.900 -0.314 0.000 0.987 169 G CA -0.105 44.736 45.100 -0.432 0.000 0.635 169 G HN 1.175 nan 8.290 nan 0.000 0.520 170 A N 0.146 122.783 122.820 -0.304 0.000 2.386 170 A HA 0.783 5.103 4.320 0.000 0.000 0.248 170 A C 0.746 178.237 177.584 -0.154 0.000 1.082 170 A CA 1.041 52.988 52.037 -0.150 0.000 0.789 170 A CB 0.607 19.534 19.000 -0.122 0.000 1.025 170 A HN 2.005 nan 8.150 nan 0.000 0.490 171 S N 1.857 117.556 115.700 -0.001 0.000 2.548 171 S HA 0.853 5.323 4.470 0.000 0.000 0.286 171 S C -0.505 174.089 174.600 -0.011 0.000 1.098 171 S CA -0.737 57.483 58.200 0.032 0.000 0.930 171 S CB 1.604 64.993 63.200 0.316 0.000 1.070 171 S HN 1.140 nan 8.310 nan 0.000 0.480 172 M N 1.113 120.642 119.600 -0.118 0.000 2.618 172 M HA 0.699 5.179 4.480 0.000 0.000 0.281 172 M C -1.971 174.348 176.300 0.032 0.000 1.267 172 M CA -0.743 54.530 55.300 -0.045 0.000 0.845 172 M CB 1.123 33.652 32.600 -0.118 0.000 1.732 172 M HN 0.807 nan 8.290 nan 0.000 0.461 173 F N 1.203 121.130 119.950 -0.040 0.000 2.529 173 F HA 0.785 5.312 4.527 0.000 0.000 0.320 173 F C -1.974 173.769 175.800 -0.095 0.000 1.118 173 F CA -0.672 57.348 58.000 0.034 0.000 0.915 173 F CB 1.711 40.788 39.000 0.129 0.000 1.161 173 F HN 0.424 nan 8.300 nan 0.000 0.445 174 V N 5.379 124.685 119.914 -1.014 0.000 2.531 174 V HA 0.338 4.458 4.120 0.000 0.000 0.301 174 V C -0.217 175.229 176.094 -1.080 0.000 1.034 174 V CA -0.887 60.893 62.300 -0.867 0.000 0.865 174 V CB 1.508 32.903 31.823 -0.714 0.000 0.995 174 V HN 0.860 nan 8.190 nan 0.000 0.424 175 E N 2.473 122.291 120.200 -0.637 0.000 2.371 175 E HA 0.489 4.839 4.350 0.000 0.000 0.257 175 E C 0.467 176.966 176.600 -0.168 0.000 1.134 175 E CA 0.065 56.278 56.400 -0.311 0.000 0.919 175 E CB 0.906 30.623 29.700 0.027 0.000 1.025 175 E HN 0.881 nan 8.360 nan 0.000 0.438 176 E N 1.013 121.197 120.200 -0.028 0.000 2.437 176 E HA -0.020 4.330 4.350 0.000 0.000 0.263 176 E C -0.057 176.715 176.600 0.286 0.000 1.030 176 E CA 0.667 57.125 56.400 0.097 0.000 0.934 176 E CB -0.336 29.506 29.700 0.237 0.000 0.943 176 E HN 0.834 nan 8.360 nan 0.000 0.444 177 H N -1.966 117.099 119.070 -0.008 0.000 3.395 177 H HA -0.146 4.411 4.556 0.000 0.000 0.222 177 H C -0.041 175.321 175.328 0.056 0.000 1.099 177 H CA 0.789 56.852 56.048 0.024 0.000 1.182 177 H CB -2.351 27.422 29.762 0.020 0.000 1.188 177 H HN 0.424 nan 8.280 nan 0.000 0.317 178 V N 3.450 123.451 119.914 0.145 0.000 2.389 178 V HA 0.241 4.361 4.120 0.000 0.000 0.264 178 V C -1.577 174.700 176.094 0.306 0.000 1.049 178 V CA -1.292 61.108 62.300 0.167 0.000 0.932 178 V CB 1.145 32.998 31.823 0.050 0.000 1.011 178 V HN 0.062 nan 8.190 nan 0.000 0.475 179 P HA 0.262 nan 4.420 nan 0.000 0.271 179 P C -0.917 176.725 177.300 0.569 0.000 1.216 179 P CA 0.371 63.706 63.100 0.392 0.000 0.771 179 P CB 0.708 32.585 31.700 0.295 0.000 0.864 180 H N 0.528 119.680 119.070 0.137 0.000 3.014 180 H HA 0.802 5.358 4.556 0.000 0.000 0.337 180 H C -1.962 173.001 175.328 -0.609 0.000 1.320 180 H CA -1.224 54.704 56.048 -0.199 0.000 1.128 180 H CB 1.184 30.800 29.762 -0.244 0.000 1.862 180 H HN 0.592 nan 8.280 nan 0.000 0.536 181 A N 1.005 123.271 122.820 -0.923 0.000 2.574 181 A HA 0.659 4.979 4.320 0.000 0.000 0.297 181 A C -2.033 175.123 177.584 -0.713 0.000 1.062 181 A CA -0.734 50.817 52.037 -0.810 0.000 0.686 181 A CB 1.473 19.959 19.000 -0.856 0.000 1.285 181 A HN 0.405 nan 8.150 nan 0.000 0.403 182 F N 0.295 120.269 119.950 0.040 0.000 2.593 182 F HA 0.851 5.378 4.527 0.000 0.000 0.320 182 F C 0.643 176.452 175.800 0.014 0.000 1.060 182 F CA -0.108 57.920 58.000 0.046 0.000 0.940 182 F CB 2.943 41.962 39.000 0.032 0.000 1.268 182 F HN 0.771 nan 8.300 nan 0.000 0.475 183 T N -1.176 113.501 114.554 0.206 0.000 2.885 183 T HA 0.763 5.113 4.350 0.000 0.000 0.322 183 T C -0.906 173.829 174.700 0.059 0.000 1.387 183 T CA -1.027 61.107 62.100 0.057 0.000 1.041 183 T CB 1.214 70.101 68.868 0.032 0.000 1.287 183 T HN 0.929 nan 8.240 nan 0.000 0.491 184 A N 1.530 124.340 122.820 -0.016 0.000 2.425 184 A HA 0.745 5.065 4.320 0.000 0.000 0.242 184 A C 1.082 178.676 177.584 0.018 0.000 1.077 184 A CA -0.159 51.871 52.037 -0.012 0.000 0.781 184 A CB -0.617 18.355 19.000 -0.048 0.000 1.020 184 A HN 1.880 nan 8.150 nan 0.000 0.494 185 A N 1.306 124.147 122.820 0.035 0.000 2.561 185 A HA 0.335 4.655 4.320 0.000 0.000 0.234 185 A C 0.720 178.303 177.584 -0.001 0.000 1.055 185 A CA 0.236 52.302 52.037 0.047 0.000 0.756 185 A CB -0.233 18.794 19.000 0.045 0.000 0.986 185 A HN 0.927 nan 8.150 nan 0.000 0.505 186 K N 1.607 121.993 120.400 -0.023 0.000 2.404 186 K HA 0.216 4.536 4.320 0.000 0.000 0.271 186 K C 1.230 177.816 176.600 -0.024 0.000 1.130 186 K CA 1.666 57.928 56.287 -0.042 0.000 1.181 186 K CB -0.938 31.531 32.500 -0.051 0.000 0.840 186 K HN 1.913 nan 8.250 nan 0.000 0.483 187 G N 2.949 111.734 108.800 -0.026 0.000 2.157 187 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 187 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 187 G C 0.706 175.595 174.900 -0.019 0.000 0.979 187 G CA 0.563 45.651 45.100 -0.020 0.000 0.650 187 G HN 0.632 nan 8.290 nan 0.000 0.529 188 T N 0.045 114.587 114.554 -0.020 0.000 3.100 188 T HA 0.422 4.772 4.350 0.000 0.000 0.253 188 T C 2.362 177.045 174.700 -0.028 0.000 1.118 188 T CA 1.718 63.806 62.100 -0.021 0.000 1.058 188 T CB 0.144 69.001 68.868 -0.018 0.000 0.953 188 T HN 2.013 nan 8.240 nan 0.000 0.515 189 G N 2.073 110.854 108.800 -0.031 0.000 5.347 189 G HA2 -0.284 3.676 3.960 0.000 0.000 0.299 189 G HA3 -0.284 3.676 3.960 0.000 0.000 0.299 189 G C 0.339 175.210 174.900 -0.050 0.000 1.492 189 G CA 0.343 45.421 45.100 -0.037 0.000 0.991 189 G HN 1.283 nan 8.290 nan 0.000 0.749 190 S N -0.737 114.930 115.700 -0.055 0.000 2.656 190 S HA 1.017 5.487 4.470 0.000 0.000 0.273 190 S C -0.471 174.083 174.600 -0.077 0.000 1.168 190 S CA 0.465 58.619 58.200 -0.076 0.000 0.817 190 S CB 1.638 64.789 63.200 -0.082 0.000 1.146 190 S HN 2.559 nan 8.310 nan 0.000 0.475 191 A N 0.392 123.150 122.820 -0.102 0.000 2.581 191 A HA 0.866 5.186 4.320 0.000 0.000 0.290 191 A C -1.766 175.742 177.584 -0.127 0.000 1.119 191 A CA -0.977 50.999 52.037 -0.103 0.000 0.670 191 A CB 1.366 20.307 19.000 -0.099 0.000 1.280 191 A HN 0.780 nan 8.150 nan 0.000 0.425 192 K N 0.112 120.440 120.400 -0.120 0.000 2.422 192 K HA 0.759 5.079 4.320 0.000 0.000 0.251 192 K C -1.618 174.900 176.600 -0.136 0.000 0.933 192 K CA -0.416 55.800 56.287 -0.117 0.000 0.798 192 K CB 2.413 34.870 32.500 -0.071 0.000 1.238 192 K HN 0.542 nan 8.250 nan 0.000 0.428 193 L N 2.395 123.534 121.223 -0.140 0.000 2.354 193 L HA 0.555 4.895 4.340 0.000 0.000 0.264 193 L C -1.046 175.793 176.870 -0.052 0.000 1.008 193 L CA -1.323 53.422 54.840 -0.158 0.000 0.819 193 L CB 1.988 43.865 42.059 -0.303 0.000 1.339 193 L HN 0.560 nan 8.230 nan 0.000 0.420 194 I N 2.107 122.682 120.570 0.009 0.000 2.355 194 I HA 0.685 4.855 4.170 0.000 0.000 0.288 194 I C -0.525 175.619 176.117 0.045 0.000 0.999 194 I CA -0.219 61.131 61.300 0.083 0.000 1.163 194 I CB 1.295 39.404 38.000 0.183 0.000 1.316 194 I HN 0.514 nan 8.210 nan 0.000 0.454 195 A N 6.857 129.716 122.820 0.064 0.000 2.318 195 A HA 0.782 5.102 4.320 0.000 0.000 0.317 195 A C -1.220 176.461 177.584 0.161 0.000 1.159 195 A CA -0.548 51.532 52.037 0.072 0.000 0.799 195 A CB 1.288 20.331 19.000 0.072 0.000 1.194 195 A HN 0.555 nan 8.150 nan 0.000 0.479 196 V N 4.762 124.828 119.914 0.254 0.000 2.304 196 V HA 0.234 4.354 4.120 0.000 0.000 0.278 196 V C -0.408 175.921 176.094 0.393 0.000 1.018 196 V CA -0.899 61.599 62.300 0.330 0.000 0.814 196 V CB 0.952 33.027 31.823 0.421 0.000 1.021 196 V HN 0.880 nan 8.190 nan 0.000 0.440 197 N N 5.461 124.313 118.700 0.253 0.000 2.455 197 N HA 0.632 5.372 4.740 0.000 0.000 0.280 197 N C -0.696 174.967 175.510 0.256 0.000 1.055 197 N CA 0.005 53.150 53.050 0.158 0.000 0.961 197 N CB 2.101 40.621 38.487 0.054 0.000 1.121 197 N HN 0.615 nan 8.380 nan 0.000 0.476 198 F N 0.000 119.996 119.950 0.077 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 58.041 58.000 0.069 0.000 1.383 198 F CB 0.000 39.046 39.000 0.077 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574