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 2et2_1_A DATA FIRST_RESID 4 DATA SEQUENCE DDDLVDAEGN LVEAGGTYYL LPHIWAHGGG IETAKTGNEP cPLTVVRSPN DATA SEQUENCE EVSKGEPIRI SSQFLSLFIP RGSLVALGFA NPPScAASPW WTVVDSPQGP DATA SEQUENCE AVKLSQQKLP EKDILVFKFE KVSHSNIHVY KLLYcQHDEE DVKcDQYIGI DATA SEQUENCE HRDRNGNRRL VVTEENPLEL VLLKA 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.315 176.300 0.025 0.000 2.045 4 D CA 0.000 54.014 54.000 0.023 0.000 0.868 4 D CB 0.000 40.804 40.800 0.006 0.000 0.688 5 D N 1.715 122.137 120.400 0.036 0.000 2.533 5 D HA 0.045 4.685 4.640 -0.001 0.000 0.236 5 D C 0.319 176.635 176.300 0.026 0.000 1.137 5 D CA 0.729 54.748 54.000 0.032 0.000 0.867 5 D CB 0.817 41.660 40.800 0.072 0.000 1.170 5 D HN 0.110 nan 8.370 nan 0.000 0.474 6 D N 1.074 121.463 120.400 -0.018 0.000 2.388 6 D HA 0.250 4.890 4.640 -0.001 0.000 0.254 6 D C 0.654 176.916 176.300 -0.063 0.000 1.111 6 D CA -0.480 53.506 54.000 -0.024 0.000 0.993 6 D CB 1.063 41.833 40.800 -0.049 0.000 1.118 6 D HN 0.196 nan 8.370 nan 0.000 0.502 7 L N 0.701 121.855 121.223 -0.114 0.000 2.461 7 L HA 0.114 4.453 4.340 -0.001 0.000 0.272 7 L C -0.094 176.648 176.870 -0.214 0.000 1.197 7 L CA -0.151 54.540 54.840 -0.247 0.000 0.836 7 L CB 0.575 42.359 42.059 -0.459 0.000 1.105 7 L HN -0.026 nan 8.230 nan 0.000 0.477 8 V N 1.325 121.152 119.914 -0.145 0.000 2.555 8 V HA 0.233 4.353 4.120 -0.001 0.000 0.302 8 V C -0.206 175.842 176.094 -0.076 0.000 1.038 8 V CA -0.967 61.201 62.300 -0.220 0.000 0.887 8 V CB 1.875 33.298 31.823 -0.665 0.000 0.991 8 V HN 0.828 nan 8.190 nan 0.000 0.434 9 D N 3.982 124.346 120.400 -0.060 0.000 2.447 9 D HA 0.335 4.975 4.640 -0.001 0.000 0.265 9 D C 1.231 177.592 176.300 0.101 0.000 1.250 9 D CA 0.037 54.063 54.000 0.042 0.000 1.046 9 D CB 1.106 42.008 40.800 0.170 0.000 1.095 9 D HN 0.499 nan 8.370 nan 0.000 0.555 10 A N -0.643 122.264 122.820 0.144 0.000 2.070 10 A HA -0.156 4.164 4.320 -0.001 0.000 0.220 10 A C 1.581 179.237 177.584 0.120 0.000 1.159 10 A CA 1.189 53.312 52.037 0.144 0.000 0.656 10 A CB -0.665 18.434 19.000 0.165 0.000 0.800 10 A HN 0.655 nan 8.150 nan 0.000 0.453 11 E N -1.601 118.661 120.200 0.104 0.000 2.465 11 E HA 0.329 4.679 4.350 -0.001 0.000 0.195 11 E C 0.966 177.602 176.600 0.060 0.000 1.028 11 E CA 0.181 56.629 56.400 0.080 0.000 0.899 11 E CB 0.085 29.828 29.700 0.072 0.000 1.032 11 E HN 0.667 nan 8.360 nan 0.000 0.468 12 G N 1.694 110.526 108.800 0.054 0.000 2.176 12 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.253 12 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.253 12 G C 0.019 174.888 174.900 -0.052 0.000 0.979 12 G CA -0.198 44.911 45.100 0.014 0.000 0.641 12 G HN 0.193 nan 8.290 nan 0.000 0.530 13 N N 0.163 118.844 118.700 -0.031 0.000 2.466 13 N HA 0.561 5.301 4.740 -0.001 0.000 0.294 13 N C 0.746 176.205 175.510 -0.085 0.000 1.129 13 N CA -0.615 52.404 53.050 -0.051 0.000 0.931 13 N CB 1.064 39.556 38.487 0.008 0.000 1.193 13 N HN 0.230 nan 8.380 nan 0.000 0.500 14 L N 0.994 122.121 121.223 -0.160 0.000 2.525 14 L HA 0.056 4.396 4.340 -0.001 0.000 0.278 14 L C 0.324 177.188 176.870 -0.010 0.000 1.218 14 L CA -0.307 54.409 54.840 -0.206 0.000 0.878 14 L CB 0.145 41.858 42.059 -0.577 0.000 1.127 14 L HN 0.109 nan 8.230 nan 0.000 0.492 15 V N 3.380 123.256 119.914 -0.063 0.000 2.572 15 V HA -0.004 4.115 4.120 -0.001 0.000 0.291 15 V C 0.484 176.670 176.094 0.153 0.000 1.039 15 V CA -0.248 61.978 62.300 -0.123 0.000 1.055 15 V CB 0.663 32.200 31.823 -0.477 0.000 0.969 15 V HN 0.697 nan 8.190 nan 0.000 0.482 16 E N 3.646 124.018 120.200 0.287 0.000 2.194 16 E HA 0.498 4.848 4.350 -0.001 0.000 0.284 16 E C 0.188 176.870 176.600 0.138 0.000 1.035 16 E CA -0.459 56.086 56.400 0.241 0.000 0.836 16 E CB 1.236 31.068 29.700 0.220 0.000 1.070 16 E HN 0.833 nan 8.360 nan 0.000 0.401 17 A N 2.727 125.569 122.820 0.035 0.000 2.567 17 A HA 0.292 4.611 4.320 -0.001 0.000 0.240 17 A C 1.438 179.048 177.584 0.044 0.000 1.053 17 A CA 0.808 52.857 52.037 0.020 0.000 0.755 17 A CB -0.436 18.550 19.000 -0.023 0.000 0.978 17 A HN 0.918 nan 8.150 nan 0.000 0.507 18 G N 1.628 110.473 108.800 0.074 0.000 2.189 18 G HA2 -0.050 3.909 3.960 -0.001 0.000 0.267 18 G HA3 -0.050 3.909 3.960 -0.001 0.000 0.267 18 G C 0.964 175.922 174.900 0.096 0.000 0.975 18 G CA 0.832 45.988 45.100 0.093 0.000 0.644 18 G HN 1.983 nan 8.290 nan 0.000 0.537 19 G N -0.438 108.451 108.800 0.148 0.000 2.562 19 G HA2 0.646 4.605 3.960 -0.001 0.000 0.275 19 G HA3 0.646 4.605 3.960 -0.001 0.000 0.275 19 G C 0.378 175.359 174.900 0.135 0.000 1.196 19 G CA 0.678 45.859 45.100 0.135 0.000 0.908 19 G HN 1.248 nan 8.290 nan 0.000 0.524 20 T N -1.715 112.773 114.554 -0.111 0.000 2.799 20 T HA 0.632 4.982 4.350 -0.001 0.000 0.286 20 T C -1.056 173.343 174.700 -0.502 0.000 0.973 20 T CA -0.422 61.572 62.100 -0.176 0.000 1.035 20 T CB 1.056 69.795 68.868 -0.214 0.000 0.932 20 T HN 0.370 nan 8.240 nan 0.000 0.469 21 Y N 0.187 120.360 120.300 -0.212 0.000 2.553 21 Y HA 0.485 5.035 4.550 0.000 0.000 0.347 21 Y C -0.713 175.068 175.900 -0.198 0.000 1.019 21 Y CA -1.683 56.287 58.100 -0.216 0.000 1.032 21 Y CB 1.811 40.214 38.460 -0.095 0.000 1.284 21 Y HN 0.675 nan 8.280 nan 0.000 0.466 22 Y N 2.056 122.471 120.300 0.191 0.000 2.320 22 Y HA 0.467 5.017 4.550 -0.001 0.000 0.334 22 Y C -0.701 175.316 175.900 0.196 0.000 1.055 22 Y CA -0.883 57.319 58.100 0.170 0.000 1.143 22 Y CB 0.881 39.417 38.460 0.127 0.000 1.193 22 Y HN 0.264 nan 8.280 nan 0.000 0.477 23 L N 5.648 127.089 121.223 0.363 0.000 2.272 23 L HA 0.357 4.697 4.340 -0.001 0.000 0.284 23 L C -0.596 176.447 176.870 0.287 0.000 1.045 23 L CA 0.003 55.024 54.840 0.302 0.000 0.842 23 L CB 0.047 42.296 42.059 0.316 0.000 1.224 23 L HN 0.484 nan 8.230 nan 0.000 0.430 24 L N 5.147 126.529 121.223 0.264 0.000 2.334 24 L HA 0.680 5.019 4.340 -0.001 0.000 0.272 24 L C -2.061 174.955 176.870 0.244 0.000 1.020 24 L CA -1.973 53.010 54.840 0.238 0.000 0.812 24 L CB 1.692 43.884 42.059 0.222 0.000 1.264 24 L HN 0.339 nan 8.230 nan 0.000 0.439 25 P HA 0.009 nan 4.420 nan 0.000 0.274 25 P C -0.022 177.426 177.300 0.247 0.000 1.246 25 P CA -0.146 63.102 63.100 0.246 0.000 0.795 25 P CB 0.921 32.771 31.700 0.249 0.000 1.006 26 H N 1.022 120.145 119.070 0.087 0.000 2.333 26 H HA 0.019 4.575 4.556 -0.001 0.000 0.302 26 H C 0.348 175.589 175.328 -0.144 0.000 1.075 26 H CA 0.525 56.574 56.048 0.002 0.000 1.348 26 H CB 0.216 29.965 29.762 -0.021 0.000 1.393 26 H HN 0.150 nan 8.280 nan 0.000 0.509 27 I N 2.084 122.435 120.570 -0.366 0.000 2.322 27 I HA -0.174 3.996 4.170 -0.001 0.000 0.292 27 I C 0.598 176.525 176.117 -0.317 0.000 1.060 27 I CA -0.241 60.657 61.300 -0.671 0.000 1.309 27 I CB 0.161 37.536 38.000 -1.041 0.000 1.415 27 I HN 0.523 nan 8.210 nan 0.000 0.492 28 W N 4.915 126.112 121.300 -0.170 0.000 2.325 28 W HA -0.214 4.446 4.660 0.001 0.000 0.299 28 W C 2.125 178.613 176.519 -0.051 0.000 1.215 28 W CA 1.122 58.423 57.345 -0.073 0.000 1.244 28 W CB -1.253 28.176 29.460 -0.052 0.000 1.140 28 W HN 0.658 nan 8.180 nan 0.000 0.523 29 A N -0.397 122.483 122.820 0.100 0.000 2.125 29 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 29 A C 1.541 179.243 177.584 0.197 0.000 1.156 29 A CA 1.308 53.411 52.037 0.109 0.000 0.671 29 A CB -1.356 17.676 19.000 0.053 0.000 0.794 29 A HN 0.519 nan 8.150 nan 0.000 0.459 30 H N -1.094 118.016 119.070 0.066 0.000 2.556 30 H HA 0.314 4.870 4.556 -0.001 0.000 0.268 30 H C 1.318 176.687 175.328 0.069 0.000 0.996 30 H CA -0.239 55.843 56.048 0.057 0.000 1.157 30 H CB 0.135 29.929 29.762 0.054 0.000 1.355 30 H HN 0.683 nan 8.280 nan 0.000 0.597 31 G N -0.609 108.308 108.800 0.195 0.000 2.318 31 G HA2 0.009 3.969 3.960 -0.001 0.000 0.367 31 G HA3 0.009 3.969 3.960 -0.001 0.000 0.367 31 G C -0.002 174.975 174.900 0.128 0.000 1.260 31 G CA -0.628 44.553 45.100 0.134 0.000 1.055 31 G HN 0.415 nan 8.290 nan 0.000 0.484 32 G N -0.938 107.922 108.800 0.100 0.000 2.890 32 G HA2 0.819 4.778 3.960 -0.001 0.000 0.189 32 G HA3 0.819 4.778 3.960 -0.001 0.000 0.189 32 G C 0.891 175.861 174.900 0.117 0.000 1.342 32 G CA 0.511 45.664 45.100 0.088 0.000 1.026 32 G HN 1.779 nan 8.290 nan 0.000 0.579 33 G N -1.340 107.524 108.800 0.107 0.000 2.553 33 G HA2 0.420 4.380 3.960 -0.001 0.000 0.278 33 G HA3 0.420 4.380 3.960 -0.001 0.000 0.278 33 G C -0.242 174.772 174.900 0.190 0.000 1.349 33 G CA -0.498 44.704 45.100 0.169 0.000 1.037 33 G HN 0.350 nan 8.290 nan 0.000 0.508 34 I N 0.862 121.592 120.570 0.267 0.000 2.396 34 I HA 0.362 4.532 4.170 -0.001 0.000 0.292 34 I C 0.493 176.829 176.117 0.365 0.000 0.999 34 I CA -0.214 61.257 61.300 0.285 0.000 1.310 34 I CB 0.688 38.902 38.000 0.358 0.000 1.404 34 I HN 0.878 nan 8.210 nan 0.000 0.496 35 E N 3.663 124.012 120.200 0.248 0.000 2.350 35 E HA 0.637 4.987 4.350 -0.001 0.000 0.243 35 E C -0.990 175.577 176.600 -0.054 0.000 0.959 35 E CA -0.828 55.640 56.400 0.114 0.000 0.883 35 E CB 1.513 31.228 29.700 0.024 0.000 1.820 35 E HN 0.463 nan 8.360 nan 0.000 0.441 36 T N -1.924 112.496 114.554 -0.224 0.000 2.930 36 T HA 0.859 5.209 4.350 -0.001 0.000 0.290 36 T C -0.628 173.995 174.700 -0.128 0.000 1.052 36 T CA -0.449 61.519 62.100 -0.220 0.000 1.017 36 T CB 1.709 70.361 68.868 -0.361 0.000 1.137 36 T HN 0.859 nan 8.240 nan 0.000 0.511 37 A N 1.141 123.903 122.820 -0.097 0.000 2.549 37 A HA 0.727 5.047 4.320 -0.001 0.000 0.297 37 A C -0.858 176.693 177.584 -0.056 0.000 1.061 37 A CA -1.037 50.960 52.037 -0.066 0.000 0.690 37 A CB 1.641 20.612 19.000 -0.048 0.000 1.287 37 A HN 0.989 nan 8.150 nan 0.000 0.402 38 K N 1.575 121.948 120.400 -0.044 0.000 2.253 38 K HA 0.554 4.874 4.320 -0.001 0.000 0.277 38 K C -0.285 176.301 176.600 -0.023 0.000 1.053 38 K CA 0.249 56.517 56.287 -0.033 0.000 0.892 38 K CB 0.593 33.075 32.500 -0.030 0.000 1.102 38 K HN 0.925 nan 8.250 nan 0.000 0.469 39 T N 0.506 115.050 114.554 -0.017 0.000 2.887 39 T HA 0.673 5.023 4.350 -0.001 0.000 0.292 39 T C 0.755 175.453 174.700 -0.004 0.000 1.087 39 T CA -0.047 62.047 62.100 -0.009 0.000 1.009 39 T CB 1.504 70.369 68.868 -0.006 0.000 1.203 39 T HN 0.759 nan 8.240 nan 0.000 0.518 40 G N 1.949 110.749 108.800 -0.000 0.000 2.634 40 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.309 40 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.309 40 G C 0.518 175.418 174.900 0.000 0.000 1.265 40 G CA 0.712 45.813 45.100 0.002 0.000 0.998 40 G HN 1.030 nan 8.290 nan 0.000 0.551 41 N N 1.721 120.422 118.700 0.002 0.000 2.336 41 N HA 0.227 4.967 4.740 -0.001 0.000 0.189 41 N C 0.106 175.616 175.510 0.001 0.000 1.113 41 N CA 0.154 53.205 53.050 0.002 0.000 0.858 41 N CB 0.280 38.769 38.487 0.003 0.000 0.970 41 N HN 0.618 nan 8.380 nan 0.000 0.471 42 E N 1.979 122.179 120.200 -0.000 0.000 2.529 42 E HA -0.059 4.290 4.350 -0.001 0.000 0.259 42 E C -1.360 175.237 176.600 -0.004 0.000 0.966 42 E CA -0.935 55.464 56.400 -0.001 0.000 0.937 42 E CB 0.648 30.345 29.700 -0.005 0.000 0.923 42 E HN 0.245 nan 8.360 nan 0.000 0.468 43 P HA -0.072 nan 4.420 nan 0.000 0.225 43 P C 0.412 177.706 177.300 -0.010 0.000 1.156 43 P CA 0.662 63.759 63.100 -0.004 0.000 0.787 43 P CB 0.093 31.793 31.700 -0.000 0.000 0.802 44 c N -4.283 114.308 118.600 -0.014 0.000 3.336 44 c HA 0.635 5.204 4.570 -0.001 0.000 0.339 44 c C -3.053 171.017 174.090 -0.033 0.000 1.468 44 c CA -2.631 53.683 56.329 -0.024 0.000 1.287 44 c CB 0.863 43.358 42.510 -0.024 0.000 1.682 44 c HN -0.186 nan 8.230 nan 0.000 0.451 45 P HA 0.287 nan 4.420 nan 0.000 0.263 45 P C 0.028 177.285 177.300 -0.072 0.000 1.276 45 P CA 0.624 63.681 63.100 -0.073 0.000 0.986 45 P CB -0.261 31.375 31.700 -0.107 0.000 1.105 46 L N 1.540 122.738 121.223 -0.041 0.000 2.959 46 L HA 0.177 4.516 4.340 -0.001 0.000 0.259 46 L C 0.364 177.226 176.870 -0.014 0.000 1.185 46 L CA 0.249 55.080 54.840 -0.014 0.000 0.998 46 L CB 0.378 42.442 42.059 0.009 0.000 1.337 46 L HN 0.153 nan 8.230 nan 0.000 0.555 47 T N 0.776 115.306 114.554 -0.040 0.000 2.758 47 T HA 0.356 4.706 4.350 -0.001 0.000 0.285 47 T C 0.109 174.764 174.700 -0.076 0.000 0.981 47 T CA -0.247 61.826 62.100 -0.046 0.000 0.965 47 T CB 2.290 71.137 68.868 -0.035 0.000 0.927 47 T HN -0.251 nan 8.240 nan 0.000 0.448 48 V N 5.450 125.293 119.914 -0.119 0.000 2.508 48 V HA 0.461 4.581 4.120 -0.001 0.000 0.281 48 V C 0.528 176.534 176.094 -0.146 0.000 1.041 48 V CA -0.244 61.939 62.300 -0.196 0.000 1.016 48 V CB 0.384 31.868 31.823 -0.565 0.000 0.984 48 V HN 0.775 nan 8.190 nan 0.000 0.478 49 V N 2.905 122.771 119.914 -0.080 0.000 3.167 49 V HA 0.723 4.842 4.120 -0.001 0.000 0.310 49 V C -0.530 175.569 176.094 0.008 0.000 1.207 49 V CA -1.366 60.910 62.300 -0.039 0.000 1.059 49 V CB 2.170 33.976 31.823 -0.028 0.000 1.079 49 V HN 0.810 nan 8.190 nan 0.000 0.446 50 R N 1.226 121.741 120.500 0.024 0.000 2.294 50 R HA 0.614 4.953 4.340 -0.001 0.000 0.319 50 R C 0.064 176.394 176.300 0.049 0.000 0.984 50 R CA -0.006 56.130 56.100 0.061 0.000 0.861 50 R CB 1.565 31.908 30.300 0.072 0.000 1.104 50 R HN 1.097 nan 8.270 nan 0.000 0.451 51 S N 4.416 120.153 115.700 0.061 0.000 2.549 51 S HA 0.126 4.596 4.470 -0.001 0.000 0.286 51 S C -1.430 173.196 174.600 0.042 0.000 1.314 51 S CA -1.279 56.946 58.200 0.042 0.000 1.062 51 S CB 0.940 64.166 63.200 0.043 0.000 0.865 51 S HN 0.669 nan 8.310 nan 0.000 0.498 52 P HA 0.008 nan 4.420 nan 0.000 0.245 52 P C -0.097 177.222 177.300 0.031 0.000 1.206 52 P CA 0.123 63.240 63.100 0.028 0.000 0.781 52 P CB -0.089 31.619 31.700 0.012 0.000 0.994 53 N N 1.476 120.190 118.700 0.024 0.000 2.401 53 N HA 0.012 4.752 4.740 -0.001 0.000 0.255 53 N C 0.610 176.134 175.510 0.023 0.000 1.110 53 N CA 0.174 53.233 53.050 0.016 0.000 0.949 53 N CB 0.783 39.271 38.487 0.003 0.000 1.110 53 N HN -0.203 nan 8.380 nan 0.000 0.490 54 E N 1.960 122.178 120.200 0.029 0.000 2.333 54 E HA -0.083 4.267 4.350 -0.001 0.000 0.198 54 E C 1.368 177.967 176.600 -0.003 0.000 1.007 54 E CA 0.453 56.874 56.400 0.036 0.000 0.845 54 E CB 0.217 29.948 29.700 0.052 0.000 0.766 54 E HN 0.390 nan 8.360 nan 0.000 0.507 55 V N -0.486 119.414 119.914 -0.024 0.000 3.354 55 V HA 0.075 4.195 4.120 -0.001 0.000 0.258 55 V C 0.704 176.759 176.094 -0.065 0.000 1.159 55 V CA 0.300 62.568 62.300 -0.053 0.000 1.125 55 V CB 0.416 32.207 31.823 -0.054 0.000 0.774 55 V HN 0.141 nan 8.190 nan 0.000 0.464 56 S N 0.210 115.882 115.700 -0.046 0.000 2.528 56 S HA 0.163 4.632 4.470 -0.001 0.000 0.277 56 S C 0.908 175.455 174.600 -0.088 0.000 1.297 56 S CA -0.267 57.896 58.200 -0.062 0.000 1.052 56 S CB 0.732 63.916 63.200 -0.026 0.000 0.917 56 S HN 0.540 nan 8.310 nan 0.000 0.492 57 K N 3.653 123.930 120.400 -0.204 0.000 2.444 57 K HA 0.215 4.535 4.320 -0.001 0.000 0.193 57 K C 1.328 177.845 176.600 -0.140 0.000 1.024 57 K CA 0.341 56.421 56.287 -0.345 0.000 1.077 57 K CB -0.313 31.575 32.500 -1.021 0.000 0.833 57 K HN 0.936 nan 8.250 nan 0.000 0.517 58 G N 1.935 110.725 108.800 -0.017 0.000 2.601 58 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.252 58 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.252 58 G C -0.756 174.286 174.900 0.237 0.000 1.294 58 G CA -0.548 44.629 45.100 0.129 0.000 0.912 58 G HN 0.185 nan 8.290 nan 0.000 0.574 59 E N 1.990 122.400 120.200 0.349 0.000 2.277 59 E HA 0.424 4.774 4.350 -0.001 0.000 0.274 59 E C -2.006 174.873 176.600 0.465 0.000 1.022 59 E CA -1.458 55.184 56.400 0.404 0.000 0.853 59 E CB 1.353 31.330 29.700 0.460 0.000 1.086 59 E HN 0.387 nan 8.360 nan 0.000 0.397 60 P HA 0.187 nan 4.420 nan 0.000 0.276 60 P C -0.408 176.947 177.300 0.092 0.000 1.235 60 P CA -0.067 63.044 63.100 0.019 0.000 0.772 60 P CB 0.679 32.330 31.700 -0.081 0.000 0.871 61 I N 3.106 123.693 120.570 0.028 0.000 2.474 61 I HA 0.399 4.568 4.170 -0.001 0.000 0.294 61 I C 0.837 176.937 176.117 -0.030 0.000 1.005 61 I CA -0.955 60.332 61.300 -0.021 0.000 1.113 61 I CB 1.757 39.728 38.000 -0.047 0.000 1.289 61 I HN 0.361 nan 8.210 nan 0.000 0.436 62 R N 6.204 126.654 120.500 -0.084 0.000 2.265 62 R HA 0.640 4.980 4.340 -0.001 0.000 0.319 62 R C -1.087 175.238 176.300 0.043 0.000 1.006 62 R CA -0.412 55.690 56.100 0.003 0.000 0.880 62 R CB 0.847 31.131 30.300 -0.027 0.000 1.077 62 R HN 0.568 nan 8.270 nan 0.000 0.454 63 I N 3.334 123.951 120.570 0.079 0.000 2.330 63 I HA 0.250 4.420 4.170 -0.001 0.000 0.289 63 I C -0.472 175.684 176.117 0.064 0.000 1.001 63 I CA -0.406 60.918 61.300 0.039 0.000 1.193 63 I CB 1.990 39.970 38.000 -0.033 0.000 1.345 63 I HN 0.559 nan 8.210 nan 0.000 0.461 64 S N 3.755 119.482 115.700 0.046 0.000 2.500 64 S HA 0.439 4.909 4.470 -0.001 0.000 0.301 64 S C -0.337 174.212 174.600 -0.085 0.000 1.092 64 S CA -0.579 57.614 58.200 -0.012 0.000 1.030 64 S CB 2.072 65.250 63.200 -0.037 0.000 1.031 64 S HN 0.655 nan 8.310 nan 0.000 0.483 65 S N 0.872 116.530 115.700 -0.069 0.000 2.672 65 S HA 0.185 4.654 4.470 -0.001 0.000 0.276 65 S C 1.247 175.735 174.600 -0.187 0.000 1.207 65 S CA -0.519 57.624 58.200 -0.096 0.000 1.002 65 S CB 0.777 63.975 63.200 -0.004 0.000 0.998 65 S HN 0.797 nan 8.310 nan 0.000 0.542 66 Q N 0.861 120.459 119.800 -0.337 0.000 2.378 66 Q HA 0.123 4.462 4.340 -0.001 0.000 0.205 66 Q C -0.690 175.023 176.000 -0.477 0.000 0.954 66 Q CA 0.789 56.304 55.803 -0.480 0.000 0.901 66 Q CB -0.173 28.148 28.738 -0.696 0.000 0.981 66 Q HN 0.504 nan 8.270 nan 0.000 0.483 67 F N 0.739 120.662 119.950 -0.045 0.000 2.507 67 F HA 0.429 4.955 4.527 -0.001 0.000 0.327 67 F C -0.234 175.544 175.800 -0.036 0.000 1.068 67 F CA -1.952 56.027 58.000 -0.035 0.000 0.965 67 F CB 1.224 40.211 39.000 -0.022 0.000 1.192 67 F HN -0.091 nan 8.300 nan 0.000 0.476 68 L N 2.317 123.652 121.223 0.185 0.000 2.313 68 L HA 0.520 4.860 4.340 -0.001 0.000 0.282 68 L C 0.013 176.918 176.870 0.058 0.000 1.092 68 L CA 0.532 55.416 54.840 0.075 0.000 0.831 68 L CB 0.477 42.563 42.059 0.044 0.000 1.159 68 L HN 0.722 nan 8.230 nan 0.000 0.442 69 S N 2.779 118.487 115.700 0.013 0.000 2.622 69 S HA 0.306 4.776 4.470 -0.001 0.000 0.275 69 S C 0.306 174.825 174.600 -0.134 0.000 1.112 69 S CA -0.763 57.419 58.200 -0.029 0.000 0.837 69 S CB 0.570 63.796 63.200 0.044 0.000 1.082 69 S HN 0.542 nan 8.310 nan 0.000 0.456 70 L N 1.571 122.601 121.223 -0.322 0.000 2.313 70 L HA 0.294 4.634 4.340 -0.001 0.000 0.214 70 L C 0.091 176.485 176.870 -0.793 0.000 1.119 70 L CA 0.777 55.240 54.840 -0.628 0.000 0.809 70 L CB -0.250 41.223 42.059 -0.978 0.000 0.933 70 L HN 0.486 nan 8.230 nan 0.000 0.449 71 F N -1.255 118.701 119.950 0.011 0.000 2.661 71 F HA 0.504 5.030 4.527 -0.001 0.000 0.347 71 F C 0.103 175.902 175.800 -0.002 0.000 1.086 71 F CA -1.168 56.829 58.000 -0.005 0.000 1.016 71 F CB 1.364 40.355 39.000 -0.015 0.000 1.368 71 F HN -0.396 nan 8.300 nan 0.000 0.505 72 I N 2.088 122.774 120.570 0.193 0.000 2.354 72 I HA 0.284 4.454 4.170 -0.001 0.000 0.286 72 I C -2.679 173.490 176.117 0.087 0.000 1.007 72 I CA -2.638 58.717 61.300 0.093 0.000 1.167 72 I CB 0.850 38.852 38.000 0.002 0.000 1.320 72 I HN 0.082 nan 8.210 nan 0.000 0.458 73 P HA 0.174 nan 4.420 nan 0.000 0.273 73 P C 1.040 178.402 177.300 0.103 0.000 1.319 73 P CA -0.321 62.850 63.100 0.118 0.000 0.885 73 P CB 0.246 32.047 31.700 0.169 0.000 1.015 74 R N 3.383 123.922 120.500 0.066 0.000 2.267 74 R HA -0.191 4.148 4.340 -0.001 0.000 0.259 74 R C 1.491 177.851 176.300 0.101 0.000 1.192 74 R CA 2.241 58.385 56.100 0.073 0.000 1.013 74 R CB -1.202 29.156 30.300 0.096 0.000 0.877 74 R HN 0.455 nan 8.270 nan 0.000 0.474 75 G N 0.539 109.401 108.800 0.103 0.000 2.985 75 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.209 75 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.209 75 G C 0.167 175.129 174.900 0.104 0.000 1.165 75 G CA 0.195 45.354 45.100 0.097 0.000 0.776 75 G HN 0.494 nan 8.290 nan 0.000 0.541 76 S N -0.322 115.447 115.700 0.115 0.000 2.654 76 S HA 0.672 5.142 4.470 -0.001 0.000 0.283 76 S C -0.053 174.521 174.600 -0.042 0.000 1.180 76 S CA -0.844 57.396 58.200 0.068 0.000 1.021 76 S CB 1.707 64.987 63.200 0.134 0.000 1.018 76 S HN 0.037 nan 8.310 nan 0.000 0.532 77 L N 1.796 122.929 121.223 -0.151 0.000 2.417 77 L HA 0.581 4.921 4.340 -0.001 0.000 0.268 77 L C 0.029 176.809 176.870 -0.149 0.000 1.158 77 L CA -0.649 54.099 54.840 -0.153 0.000 0.819 77 L CB 1.143 43.081 42.059 -0.203 0.000 1.112 77 L HN 0.740 nan 8.230 nan 0.000 0.458 78 V N -0.463 119.391 119.914 -0.100 0.000 3.078 78 V HA 0.957 5.077 4.120 -0.001 0.000 0.311 78 V C -0.543 175.519 176.094 -0.054 0.000 1.138 78 V CA -0.804 61.444 62.300 -0.088 0.000 1.007 78 V CB 1.743 33.543 31.823 -0.039 0.000 1.045 78 V HN 0.813 nan 8.190 nan 0.000 0.432 79 A N 2.874 125.621 122.820 -0.122 0.000 2.355 79 A HA 0.948 5.268 4.320 -0.001 0.000 0.324 79 A C -0.902 176.649 177.584 -0.054 0.000 1.117 79 A CA -0.803 51.163 52.037 -0.119 0.000 0.785 79 A CB 1.335 19.999 19.000 -0.560 0.000 1.254 79 A HN 1.023 nan 8.150 nan 0.000 0.453 80 L N 1.599 122.760 121.223 -0.104 0.000 2.362 80 L HA 0.765 5.105 4.340 -0.001 0.000 0.275 80 L C 0.362 176.880 176.870 -0.587 0.000 0.998 80 L CA -0.464 54.026 54.840 -0.585 0.000 0.820 80 L CB 2.397 43.513 42.059 -1.572 0.000 1.270 80 L HN 0.878 nan 8.230 nan 0.000 0.415 81 G N 1.509 110.003 108.800 -0.511 0.000 2.706 81 G HA2 0.622 4.582 3.960 -0.001 0.000 0.297 81 G HA3 0.622 4.582 3.960 -0.001 0.000 0.297 81 G C -1.403 173.235 174.900 -0.437 0.000 1.403 81 G CA -0.515 44.240 45.100 -0.576 0.000 0.954 81 G HN 0.236 nan 8.290 nan 0.000 0.500 82 F N 1.342 121.280 119.950 -0.020 0.000 2.456 82 F HA 0.390 4.916 4.527 -0.001 0.000 0.358 82 F C 1.743 177.483 175.800 -0.102 0.000 1.095 82 F CA 0.204 58.225 58.000 0.035 0.000 1.216 82 F CB 1.827 40.891 39.000 0.105 0.000 1.125 82 F HN 0.581 nan 8.300 nan 0.000 0.549 83 A N 2.855 125.739 122.820 0.107 0.000 1.969 83 A HA -0.107 4.213 4.320 -0.001 0.000 0.218 83 A C 0.786 178.386 177.584 0.026 0.000 1.169 83 A CA 1.118 53.160 52.037 0.009 0.000 0.635 83 A CB -0.311 18.692 19.000 0.005 0.000 0.810 83 A HN 0.697 nan 8.150 nan 0.000 0.445 84 N N 0.681 119.432 118.700 0.085 0.000 2.841 84 N HA 0.271 5.011 4.740 -0.001 0.000 0.257 84 N C -3.067 172.460 175.510 0.028 0.000 1.396 84 N CA -0.985 52.089 53.050 0.039 0.000 0.823 84 N CB 0.986 39.490 38.487 0.028 0.000 1.162 84 N HN 0.331 nan 8.380 nan 0.000 0.503 85 P HA 0.299 nan 4.420 nan 0.000 0.272 85 P C -2.429 174.846 177.300 -0.042 0.000 1.223 85 P CA -0.716 62.394 63.100 0.016 0.000 0.784 85 P CB 0.156 31.891 31.700 0.059 0.000 0.923 86 P HA -0.023 nan 4.420 nan 0.000 0.270 86 P C 1.333 178.614 177.300 -0.031 0.000 1.227 86 P CA -0.004 63.054 63.100 -0.070 0.000 0.788 86 P CB 0.145 31.793 31.700 -0.087 0.000 0.926 87 S N -0.203 115.481 115.700 -0.027 0.000 2.382 87 S HA -0.202 4.268 4.470 -0.001 0.000 0.228 87 S C 1.834 176.432 174.600 -0.004 0.000 1.027 87 S CA 1.451 59.643 58.200 -0.013 0.000 0.991 87 S CB -1.647 61.545 63.200 -0.014 0.000 0.823 87 S HN 0.721 nan 8.310 nan 0.000 0.469 88 c N 1.788 120.386 118.600 -0.004 0.000 2.562 88 c HA 0.724 5.294 4.570 -0.001 0.000 0.266 88 c C 1.330 175.431 174.090 0.018 0.000 1.382 88 c CA -0.995 55.337 56.329 0.006 0.000 1.742 88 c CB -2.051 40.460 42.510 0.003 0.000 1.812 88 c HN 0.645 nan 8.230 nan 0.000 0.559 89 A N 0.624 123.456 122.820 0.021 0.000 2.425 89 A HA 0.630 4.950 4.320 -0.001 0.000 0.249 89 A C 1.491 179.102 177.584 0.045 0.000 1.084 89 A CA 0.460 52.523 52.037 0.044 0.000 0.781 89 A CB 0.319 19.354 19.000 0.058 0.000 1.019 89 A HN 1.055 nan 8.150 nan 0.000 0.490 90 A N 1.887 124.744 122.820 0.061 0.000 1.970 90 A HA 0.360 4.680 4.320 -0.001 0.000 0.216 90 A C 1.281 178.904 177.584 0.066 0.000 1.170 90 A CA 1.537 53.611 52.037 0.061 0.000 0.645 90 A CB -0.422 18.621 19.000 0.071 0.000 0.816 90 A HN 1.852 nan 8.150 nan 0.000 0.447 91 S N -2.836 112.911 115.700 0.078 0.000 2.638 91 S HA 0.563 5.033 4.470 -0.001 0.000 0.274 91 S C -2.622 171.958 174.600 -0.033 0.000 1.157 91 S CA -0.476 57.748 58.200 0.039 0.000 0.826 91 S CB 1.501 64.802 63.200 0.168 0.000 1.139 91 S HN -0.014 nan 8.310 nan 0.000 0.474 92 P HA 0.144 nan 4.420 nan 0.000 0.236 92 P C -0.402 176.776 177.300 -0.204 0.000 1.177 92 P CA 0.135 63.067 63.100 -0.281 0.000 0.773 92 P CB -0.142 31.249 31.700 -0.515 0.000 0.878 93 W N 0.647 122.053 121.300 0.176 0.000 2.216 93 W HA 0.135 4.795 4.660 -0.000 0.000 0.326 93 W C 0.358 177.088 176.519 0.350 0.000 1.319 93 W CA -1.144 56.302 57.345 0.169 0.000 1.213 93 W CB 0.012 29.534 29.460 0.104 0.000 1.171 93 W HN -0.080 nan 8.180 nan 0.000 0.557 94 W N 2.321 123.816 121.300 0.325 0.000 2.202 94 W HA 0.445 5.105 4.660 -0.001 0.000 0.332 94 W C 0.463 177.201 176.519 0.366 0.000 1.263 94 W CA -1.209 56.295 57.345 0.266 0.000 1.223 94 W CB 0.124 29.669 29.460 0.141 0.000 1.128 94 W HN 0.225 nan 8.180 nan 0.000 0.573 95 T N -2.039 112.810 114.554 0.493 0.000 2.841 95 T HA 0.722 5.072 4.350 -0.001 0.000 0.296 95 T C -1.341 173.463 174.700 0.172 0.000 1.166 95 T CA -0.958 61.318 62.100 0.292 0.000 1.007 95 T CB 1.720 70.705 68.868 0.195 0.000 1.253 95 T HN 0.091 nan 8.240 nan 0.000 0.511 96 V N 1.611 121.515 119.914 -0.017 0.000 2.384 96 V HA 0.613 4.732 4.120 -0.001 0.000 0.287 96 V C -0.431 175.597 176.094 -0.111 0.000 1.020 96 V CA -0.637 61.544 62.300 -0.199 0.000 0.850 96 V CB 1.340 32.681 31.823 -0.804 0.000 0.987 96 V HN 0.868 nan 8.190 nan 0.000 0.436 97 V N 3.741 123.615 119.914 -0.066 0.000 2.555 97 V HA 0.450 4.569 4.120 -0.001 0.000 0.302 97 V C -0.171 175.905 176.094 -0.030 0.000 1.038 97 V CA -0.888 61.399 62.300 -0.022 0.000 0.887 97 V CB 2.001 33.828 31.823 0.006 0.000 0.991 97 V HN 0.775 nan 8.190 nan 0.000 0.434 98 D N 2.502 122.898 120.400 -0.008 0.000 2.362 98 D HA 0.541 5.180 4.640 -0.001 0.000 0.242 98 D C 0.196 176.493 176.300 -0.005 0.000 1.132 98 D CA 0.401 54.398 54.000 -0.006 0.000 0.907 98 D CB 1.711 42.518 40.800 0.011 0.000 1.195 98 D HN 0.810 nan 8.370 nan 0.000 0.429 99 S N -0.205 115.490 115.700 -0.009 0.000 2.636 99 S HA 0.408 4.878 4.470 -0.001 0.000 0.268 99 S C -2.519 172.075 174.600 -0.012 0.000 1.159 99 S CA -0.941 57.255 58.200 -0.008 0.000 0.815 99 S CB 1.602 64.796 63.200 -0.010 0.000 1.130 99 S HN 0.014 nan 8.310 nan 0.000 0.471 100 P HA 0.005 nan 4.420 nan 0.000 0.219 100 P C 0.765 178.051 177.300 -0.024 0.000 1.146 100 P CA 1.222 64.315 63.100 -0.012 0.000 0.808 100 P CB 0.001 31.697 31.700 -0.008 0.000 0.779 101 Q N -1.269 118.511 119.800 -0.034 0.000 2.425 101 Q HA 0.371 4.711 4.340 -0.001 0.000 0.204 101 Q C 0.988 176.946 176.000 -0.070 0.000 0.933 101 Q CA 0.583 56.348 55.803 -0.063 0.000 0.939 101 Q CB 0.047 28.736 28.738 -0.083 0.000 1.044 101 Q HN 0.194 nan 8.270 nan 0.000 0.513 102 G N -0.034 108.740 108.800 -0.045 0.000 2.423 102 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.684 102 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.684 102 G C -2.970 171.907 174.900 -0.038 0.000 1.309 102 G CA -1.348 43.729 45.100 -0.038 0.000 0.950 102 G HN -0.125 nan 8.290 nan 0.000 0.587 103 P HA 0.473 nan 4.420 nan 0.000 0.267 103 P C -0.081 177.176 177.300 -0.073 0.000 1.209 103 P CA 0.924 63.980 63.100 -0.073 0.000 0.763 103 P CB 1.141 32.778 31.700 -0.106 0.000 0.816 104 A N 3.341 126.120 122.820 -0.069 0.000 2.401 104 A HA 0.570 4.889 4.320 -0.001 0.000 0.310 104 A C -0.731 176.829 177.584 -0.040 0.000 1.075 104 A CA -0.704 51.309 52.037 -0.041 0.000 0.746 104 A CB 1.202 20.190 19.000 -0.019 0.000 1.277 104 A HN 0.301 nan 8.150 nan 0.000 0.425 105 V N 3.254 123.156 119.914 -0.020 0.000 2.455 105 V HA 0.371 4.491 4.120 -0.001 0.000 0.273 105 V C 0.073 176.144 176.094 -0.038 0.000 1.045 105 V CA -0.090 62.213 62.300 0.005 0.000 0.976 105 V CB 0.436 32.244 31.823 -0.024 0.000 0.993 105 V HN 0.853 nan 8.190 nan 0.000 0.475 106 K N 4.378 124.791 120.400 0.022 0.000 2.439 106 K HA 0.672 4.991 4.320 -0.001 0.000 0.260 106 K C -1.085 175.578 176.600 0.106 0.000 1.032 106 K CA -0.837 55.466 56.287 0.027 0.000 0.882 106 K CB 2.697 35.220 32.500 0.039 0.000 1.420 106 K HN 0.352 nan 8.250 nan 0.000 0.455 107 L N 0.274 121.564 121.223 0.113 0.000 2.334 107 L HA 0.469 4.809 4.340 -0.001 0.000 0.270 107 L C 0.290 177.240 176.870 0.133 0.000 1.018 107 L CA -0.719 54.231 54.840 0.183 0.000 0.811 107 L CB 1.858 44.024 42.059 0.177 0.000 1.271 107 L HN 0.556 nan 8.230 nan 0.000 0.443 108 S N -0.392 115.395 115.700 0.145 0.000 2.566 108 S HA 0.270 4.739 4.470 -0.001 0.000 0.298 108 S C 0.160 174.812 174.600 0.087 0.000 1.083 108 S CA -0.481 57.784 58.200 0.109 0.000 0.978 108 S CB 1.988 65.260 63.200 0.121 0.000 1.073 108 S HN 0.693 nan 8.310 nan 0.000 0.491 109 Q N 0.691 120.529 119.800 0.064 0.000 2.432 109 Q HA 0.162 4.502 4.340 -0.001 0.000 0.205 109 Q C 0.058 176.090 176.000 0.054 0.000 0.945 109 Q CA 0.590 56.423 55.803 0.050 0.000 0.924 109 Q CB 0.283 29.043 28.738 0.037 0.000 1.016 109 Q HN 0.584 nan 8.270 nan 0.000 0.503 110 Q N 0.523 120.361 119.800 0.063 0.000 2.214 110 Q HA 0.234 4.574 4.340 -0.001 0.000 0.251 110 Q C -0.497 175.551 176.000 0.080 0.000 0.936 110 Q CA -0.450 55.390 55.803 0.062 0.000 0.894 110 Q CB 1.160 29.931 28.738 0.055 0.000 1.252 110 Q HN -0.131 nan 8.270 nan 0.000 0.448 111 K N 1.773 122.215 120.400 0.071 0.000 2.326 111 K HA 0.359 4.679 4.320 -0.001 0.000 0.275 111 K C -0.124 176.527 176.600 0.085 0.000 1.018 111 K CA -0.043 56.295 56.287 0.085 0.000 0.962 111 K CB 0.246 32.785 32.500 0.065 0.000 0.953 111 K HN 0.443 nan 8.250 nan 0.000 0.475 112 L N 4.217 125.506 121.223 0.109 0.000 2.342 112 L HA 0.477 4.817 4.340 -0.001 0.000 0.271 112 L C -1.877 175.017 176.870 0.040 0.000 1.008 112 L CA -2.004 52.887 54.840 0.084 0.000 0.818 112 L CB 1.685 43.820 42.059 0.127 0.000 1.296 112 L HN 0.477 nan 8.230 nan 0.000 0.427 113 P HA 0.216 nan 4.420 nan 0.000 0.282 113 P C -0.028 177.233 177.300 -0.065 0.000 1.249 113 P CA -0.508 62.575 63.100 -0.029 0.000 0.806 113 P CB 1.425 33.104 31.700 -0.035 0.000 0.984 114 E N 1.744 121.886 120.200 -0.097 0.000 2.136 114 E HA -0.264 4.086 4.350 -0.001 0.000 0.202 114 E C 1.635 178.149 176.600 -0.143 0.000 1.019 114 E CA 1.874 58.183 56.400 -0.153 0.000 0.819 114 E CB -0.126 29.484 29.700 -0.151 0.000 0.739 114 E HN 0.619 nan 8.360 nan 0.000 0.458 115 K N 0.558 120.891 120.400 -0.113 0.000 2.280 115 K HA -0.156 4.164 4.320 -0.001 0.000 0.202 115 K C 1.071 177.619 176.600 -0.086 0.000 1.047 115 K CA 1.687 57.909 56.287 -0.108 0.000 0.942 115 K CB 0.104 32.538 32.500 -0.110 0.000 0.739 115 K HN -0.037 nan 8.250 nan 0.000 0.457 116 D N 0.993 121.354 120.400 -0.065 0.000 2.333 116 D HA 0.038 4.678 4.640 -0.001 0.000 0.208 116 D C 1.796 178.096 176.300 0.000 0.000 0.984 116 D CA 0.714 54.705 54.000 -0.016 0.000 0.873 116 D CB 0.213 41.018 40.800 0.009 0.000 0.935 116 D HN 0.564 nan 8.370 nan 0.000 0.521 117 I N -3.062 117.477 120.570 -0.052 0.000 3.790 117 I HA 0.140 4.310 4.170 -0.001 0.000 0.305 117 I C 0.450 176.508 176.117 -0.097 0.000 1.253 117 I CA -0.071 61.209 61.300 -0.034 0.000 1.355 117 I CB 0.316 38.229 38.000 -0.144 0.000 1.137 117 I HN -0.249 nan 8.210 nan 0.000 0.435 118 L N 3.728 124.850 121.223 -0.169 0.000 2.583 118 L HA 0.236 4.575 4.340 -0.001 0.000 0.239 118 L C 0.630 177.391 176.870 -0.181 0.000 1.347 118 L CA 0.069 54.798 54.840 -0.185 0.000 1.246 118 L CB 0.210 42.136 42.059 -0.221 0.000 1.496 118 L HN 0.374 nan 8.230 nan 0.000 0.413 119 V N -2.511 117.264 119.914 -0.232 0.000 3.166 119 V HA 0.460 4.580 4.120 -0.001 0.000 0.332 119 V C 0.069 175.850 176.094 -0.521 0.000 1.434 119 V CA -0.337 61.749 62.300 -0.357 0.000 1.121 119 V CB -0.657 30.998 31.823 -0.280 0.000 1.062 119 V HN 0.104 nan 8.190 nan 0.000 0.489 120 F N 1.053 120.951 119.950 -0.087 0.000 2.538 120 F HA 0.835 5.361 4.527 -0.000 0.000 0.325 120 F C 0.044 175.700 175.800 -0.240 0.000 1.066 120 F CA -0.904 57.003 58.000 -0.155 0.000 0.946 120 F CB 2.209 41.072 39.000 -0.228 0.000 1.199 120 F HN -0.021 nan 8.300 nan 0.000 0.473 121 K N 1.684 122.041 120.400 -0.072 0.000 2.550 121 K HA 0.494 4.814 4.320 -0.001 0.000 0.252 121 K C -1.983 174.525 176.600 -0.154 0.000 0.943 121 K CA -0.518 55.698 56.287 -0.118 0.000 0.806 121 K CB 1.240 33.700 32.500 -0.067 0.000 1.289 121 K HN 0.406 nan 8.250 nan 0.000 0.435 122 F N 2.131 122.086 119.950 0.009 0.000 2.384 122 F HA 0.287 4.814 4.527 -0.000 0.000 0.338 122 F C 0.451 176.333 175.800 0.136 0.000 1.103 122 F CA -0.087 57.931 58.000 0.029 0.000 1.157 122 F CB 1.379 40.241 39.000 -0.230 0.000 1.167 122 F HN 0.477 nan 8.300 nan 0.000 0.529 123 E N 3.868 124.350 120.200 0.470 0.000 2.216 123 E HA 0.193 4.542 4.350 -0.001 0.000 0.260 123 E C -0.889 175.973 176.600 0.436 0.000 0.880 123 E CA -0.869 55.761 56.400 0.384 0.000 0.765 123 E CB 1.071 30.941 29.700 0.283 0.000 1.174 123 E HN 0.569 nan 8.360 nan 0.000 0.417 124 K N 3.188 123.811 120.400 0.372 0.000 2.436 124 K HA 0.102 4.422 4.320 -0.001 0.000 0.275 124 K C -0.207 176.401 176.600 0.014 0.000 0.999 124 K CA -0.312 56.011 56.287 0.060 0.000 0.980 124 K CB 0.703 33.220 32.500 0.028 0.000 0.919 124 K HN 0.388 nan 8.250 nan 0.000 0.484 125 V N 1.647 121.501 119.914 -0.101 0.000 2.472 125 V HA 0.199 4.319 4.120 -0.001 0.000 0.290 125 V C 0.983 177.025 176.094 -0.086 0.000 1.037 125 V CA 0.055 62.328 62.300 -0.045 0.000 0.908 125 V CB 1.429 33.225 31.823 -0.044 0.000 0.985 125 V HN 0.938 nan 8.190 nan 0.000 0.454 126 S N 2.579 118.266 115.700 -0.022 0.000 2.371 126 S HA -0.116 4.354 4.470 -0.001 0.000 0.224 126 S C 1.175 175.762 174.600 -0.021 0.000 1.029 126 S CA 1.147 59.332 58.200 -0.025 0.000 0.978 126 S CB -0.753 62.459 63.200 0.020 0.000 0.833 126 S HN 0.988 nan 8.310 nan 0.000 0.466 127 H N 1.624 120.650 119.070 -0.073 0.000 2.998 127 H HA 0.662 5.217 4.556 -0.000 0.000 0.241 127 H C -0.423 174.854 175.328 -0.085 0.000 1.852 127 H CA 0.196 56.205 56.048 -0.064 0.000 1.419 127 H CB -0.486 29.256 29.762 -0.033 0.000 1.793 127 H HN 0.336 nan 8.280 nan 0.000 0.553 128 S N 1.848 117.400 115.700 -0.247 0.000 2.543 128 S HA 0.173 4.643 4.470 -0.001 0.000 0.274 128 S C 0.247 174.686 174.600 -0.269 0.000 1.149 128 S CA -0.922 57.121 58.200 -0.262 0.000 0.866 128 S CB 0.936 63.926 63.200 -0.350 0.000 1.111 128 S HN 0.616 nan 8.310 nan 0.000 0.457 129 N N 1.586 120.160 118.700 -0.211 0.000 2.395 129 N HA 0.179 4.918 4.740 -0.001 0.000 0.175 129 N C 0.962 176.361 175.510 -0.184 0.000 1.029 129 N CA 0.986 53.932 53.050 -0.173 0.000 0.897 129 N CB -0.239 38.186 38.487 -0.104 0.000 0.991 129 N HN 0.777 nan 8.380 nan 0.000 0.441 130 I N -1.842 118.609 120.570 -0.197 0.000 3.619 130 I HA 0.371 4.540 4.170 -0.001 0.000 0.284 130 I C -0.544 175.374 176.117 -0.332 0.000 1.240 130 I CA -0.851 60.354 61.300 -0.159 0.000 1.016 130 I CB 0.710 38.685 38.000 -0.041 0.000 1.374 130 I HN -0.215 nan 8.210 nan 0.000 0.553 131 H N 0.769 119.739 119.070 -0.167 0.000 2.640 131 H HA 0.612 5.168 4.556 -0.001 0.000 0.297 131 H C -0.848 174.245 175.328 -0.391 0.000 1.073 131 H CA -0.232 55.634 56.048 -0.305 0.000 1.305 131 H CB 1.228 30.889 29.762 -0.168 0.000 1.404 131 H HN 0.315 nan 8.280 nan 0.000 0.459 132 V N 4.744 124.347 119.914 -0.518 0.000 2.628 132 V HA 0.372 4.491 4.120 -0.001 0.000 0.306 132 V C -0.883 174.904 176.094 -0.512 0.000 1.045 132 V CA -0.833 61.240 62.300 -0.379 0.000 0.905 132 V CB 1.172 32.757 31.823 -0.398 0.000 0.997 132 V HN 0.653 nan 8.190 nan 0.000 0.436 133 Y N 1.901 122.245 120.300 0.072 0.000 2.477 133 Y HA 0.561 5.110 4.550 -0.001 0.000 0.347 133 Y C 0.204 176.268 175.900 0.273 0.000 0.981 133 Y CA -0.965 57.241 58.100 0.176 0.000 1.033 133 Y CB 1.962 40.538 38.460 0.193 0.000 1.245 133 Y HN 0.454 nan 8.280 nan 0.000 0.455 134 K N 1.687 122.360 120.400 0.454 0.000 2.090 134 K HA 0.581 4.900 4.320 -0.001 0.000 0.249 134 K C -1.463 175.409 176.600 0.454 0.000 0.995 134 K CA -1.008 55.535 56.287 0.427 0.000 0.914 134 K CB 1.333 34.109 32.500 0.461 0.000 1.057 134 K HN 0.440 nan 8.250 nan 0.000 0.462 135 L N 2.882 124.329 121.223 0.373 0.000 2.298 135 L HA 0.382 4.722 4.340 -0.001 0.000 0.284 135 L C -1.374 175.606 176.870 0.183 0.000 1.013 135 L CA -0.262 54.692 54.840 0.190 0.000 0.824 135 L CB 0.806 42.947 42.059 0.137 0.000 1.221 135 L HN 0.476 nan 8.230 nan 0.000 0.418 136 L N 4.654 125.902 121.223 0.043 0.000 2.360 136 L HA 0.429 4.768 4.340 -0.001 0.000 0.271 136 L C -1.074 175.863 176.870 0.111 0.000 1.057 136 L CA -0.797 54.006 54.840 -0.061 0.000 0.803 136 L CB 1.476 43.396 42.059 -0.231 0.000 1.207 136 L HN 0.574 nan 8.230 nan 0.000 0.445 137 Y N 1.717 121.973 120.300 -0.072 0.000 2.377 137 Y HA 0.469 5.019 4.550 -0.001 0.000 0.339 137 Y C -0.844 174.938 175.900 -0.198 0.000 1.011 137 Y CA -1.709 56.299 58.100 -0.154 0.000 1.093 137 Y CB 1.399 39.804 38.460 -0.093 0.000 1.201 137 Y HN 0.493 nan 8.280 nan 0.000 0.455 138 c N 7.483 125.562 118.600 -0.868 0.000 2.321 138 c HA 0.414 4.983 4.570 -0.001 0.000 0.323 138 c C -0.203 173.316 174.090 -0.950 0.000 1.191 138 c CA -1.003 54.873 56.329 -0.754 0.000 1.455 138 c CB -0.408 41.864 42.510 -0.397 0.000 2.083 138 c HN 0.881 nan 8.230 nan 0.000 0.442 139 Q N 2.275 121.491 119.800 -0.974 0.000 2.316 139 Q HA 0.355 4.694 4.340 -0.001 0.000 0.215 139 Q C -0.360 175.406 176.000 -0.390 0.000 1.020 139 Q CA -0.326 55.049 55.803 -0.713 0.000 0.970 139 Q CB 0.520 28.876 28.738 -0.636 0.000 1.187 139 Q HN 0.780 nan 8.270 nan 0.000 0.546 140 H N 0.531 119.502 119.070 -0.165 0.000 3.026 140 H HA 0.054 4.610 4.556 -0.001 0.000 0.289 140 H C -0.835 174.435 175.328 -0.097 0.000 1.022 140 H CA -0.247 55.732 56.048 -0.116 0.000 1.477 140 H CB 0.055 29.773 29.762 -0.073 0.000 1.510 140 H HN 0.762 nan 8.280 nan 0.000 0.535 141 D N 2.834 123.223 120.400 -0.019 0.000 2.894 141 D HA 0.065 4.704 4.640 -0.001 0.000 0.248 141 D C 0.522 176.819 176.300 -0.005 0.000 1.291 141 D CA -0.275 53.703 54.000 -0.037 0.000 0.840 141 D CB -0.035 40.729 40.800 -0.059 0.000 1.044 141 D HN 0.724 nan 8.370 nan 0.000 0.484 142 E N -0.422 119.799 120.200 0.035 0.000 4.201 142 E HA -0.327 4.023 4.350 -0.001 0.000 0.197 142 E C 1.139 177.741 176.600 0.003 0.000 1.283 142 E CA 1.854 58.275 56.400 0.036 0.000 2.240 142 E CB -0.868 28.847 29.700 0.025 0.000 1.878 142 E HN 0.173 nan 8.360 nan 0.000 0.315 143 E N 0.981 121.175 120.200 -0.009 0.000 2.371 143 E HA -0.015 4.335 4.350 -0.001 0.000 0.194 143 E C 0.166 176.752 176.600 -0.024 0.000 1.012 143 E CA 0.846 57.234 56.400 -0.019 0.000 0.860 143 E CB 0.113 29.802 29.700 -0.017 0.000 0.811 143 E HN 0.290 nan 8.360 nan 0.000 0.502 144 D N -1.268 119.120 120.400 -0.020 0.000 2.538 144 D HA 0.388 5.027 4.640 -0.001 0.000 0.262 144 D C -0.336 175.944 176.300 -0.033 0.000 1.186 144 D CA -0.755 53.227 54.000 -0.030 0.000 1.090 144 D CB 0.826 41.608 40.800 -0.030 0.000 1.187 144 D HN -0.265 nan 8.370 nan 0.000 0.614 145 V N -0.816 119.063 119.914 -0.058 0.000 3.225 145 V HA 0.392 4.512 4.120 -0.001 0.000 0.293 145 V C -1.670 174.352 176.094 -0.121 0.000 1.405 145 V CA -0.801 61.442 62.300 -0.095 0.000 1.038 145 V CB 2.672 34.426 31.823 -0.116 0.000 1.123 145 V HN 0.497 nan 8.190 nan 0.000 0.447 146 K N 2.586 122.881 120.400 -0.174 0.000 2.535 146 K HA 0.543 4.863 4.320 -0.001 0.000 0.250 146 K C -1.431 175.034 176.600 -0.226 0.000 0.948 146 K CA -0.458 55.730 56.287 -0.165 0.000 0.796 146 K CB 1.619 34.041 32.500 -0.131 0.000 1.216 146 K HN 0.731 nan 8.250 nan 0.000 0.432 147 c N 4.642 123.127 118.600 -0.193 0.000 2.116 147 c HA 0.249 4.819 4.570 -0.001 0.000 0.367 147 c C 0.475 174.445 174.090 -0.201 0.000 1.039 147 c CA -0.665 55.533 56.329 -0.219 0.000 1.465 147 c CB -1.309 41.092 42.510 -0.181 0.000 1.783 147 c HN 0.917 nan 8.230 nan 0.000 0.470 148 D N 0.192 120.472 120.400 -0.201 0.000 2.457 148 D HA -0.002 4.637 4.640 -0.001 0.000 0.254 148 D C 0.411 176.633 176.300 -0.131 0.000 1.097 148 D CA 0.155 54.067 54.000 -0.146 0.000 0.870 148 D CB -0.192 40.555 40.800 -0.088 0.000 1.253 148 D HN 0.517 nan 8.370 nan 0.000 0.500 149 Q N 0.119 119.851 119.800 -0.113 0.000 2.296 149 Q HA 0.307 4.647 4.340 -0.001 0.000 0.257 149 Q C -1.050 174.968 176.000 0.029 0.000 0.942 149 Q CA -0.469 55.347 55.803 0.023 0.000 0.939 149 Q CB 1.071 29.873 28.738 0.107 0.000 1.198 149 Q HN 0.174 nan 8.270 nan 0.000 0.429 150 Y N 1.582 121.949 120.300 0.111 0.000 2.316 150 Y HA 0.216 4.766 4.550 -0.001 0.000 0.324 150 Y C 0.442 176.430 175.900 0.146 0.000 1.267 150 Y CA -0.606 57.572 58.100 0.130 0.000 1.311 150 Y CB 0.809 39.332 38.460 0.105 0.000 1.267 150 Y HN 0.409 nan 8.280 nan 0.000 0.516 151 I N 1.776 122.558 120.570 0.354 0.000 2.353 151 I HA 0.434 4.604 4.170 -0.001 0.000 0.293 151 I C 0.554 176.802 176.117 0.219 0.000 0.992 151 I CA -0.037 61.420 61.300 0.261 0.000 1.268 151 I CB 0.664 38.827 38.000 0.271 0.000 1.387 151 I HN 0.763 nan 8.210 nan 0.000 0.478 152 G N 6.360 115.254 108.800 0.157 0.000 3.135 152 G HA2 0.699 4.659 3.960 -0.001 0.000 0.278 152 G HA3 0.699 4.659 3.960 -0.001 0.000 0.278 152 G C -1.067 173.890 174.900 0.095 0.000 1.302 152 G CA -0.395 44.776 45.100 0.119 0.000 0.880 152 G HN 0.275 nan 8.290 nan 0.000 0.574 153 I N 0.399 121.014 120.570 0.075 0.000 2.474 153 I HA 0.406 4.576 4.170 -0.001 0.000 0.294 153 I C -1.205 174.972 176.117 0.100 0.000 1.005 153 I CA -0.639 60.700 61.300 0.065 0.000 1.113 153 I CB 1.629 39.643 38.000 0.024 0.000 1.289 153 I HN 0.634 nan 8.210 nan 0.000 0.436 154 H N 5.080 124.150 119.070 -0.001 0.000 2.906 154 H HA 0.507 5.063 4.556 -0.001 0.000 0.324 154 H C -0.854 174.470 175.328 -0.008 0.000 0.973 154 H CA -0.666 55.379 56.048 -0.004 0.000 1.321 154 H CB 0.898 30.660 29.762 -0.002 0.000 1.535 154 H HN 0.324 nan 8.280 nan 0.000 0.518 155 R N 3.242 123.462 120.500 -0.467 0.000 2.296 155 R HA 0.198 4.537 4.340 -0.001 0.000 0.323 155 R C -0.107 175.881 176.300 -0.519 0.000 1.067 155 R CA -0.385 55.502 56.100 -0.355 0.000 0.946 155 R CB 0.010 30.182 30.300 -0.214 0.000 0.991 155 R HN 0.763 nan 8.270 nan 0.000 0.448 156 D N 1.530 121.763 120.400 -0.277 0.000 2.447 156 D HA 0.011 4.650 4.640 -0.001 0.000 0.265 156 D C 0.807 177.049 176.300 -0.097 0.000 1.250 156 D CA -0.580 53.328 54.000 -0.154 0.000 1.046 156 D CB 0.515 41.299 40.800 -0.027 0.000 1.095 156 D HN 0.473 nan 8.370 nan 0.000 0.555 157 R N -0.198 120.280 120.500 -0.037 0.000 2.159 157 R HA -0.159 4.181 4.340 -0.001 0.000 0.237 157 R C 0.428 176.711 176.300 -0.028 0.000 1.131 157 R CA 1.439 57.524 56.100 -0.025 0.000 0.982 157 R CB -0.907 29.391 30.300 -0.004 0.000 0.868 157 R HN 0.361 nan 8.270 nan 0.000 0.453 158 N N -0.144 118.538 118.700 -0.029 0.000 2.322 158 N HA 0.142 4.882 4.740 -0.001 0.000 0.194 158 N C 0.455 175.945 175.510 -0.033 0.000 1.126 158 N CA 0.642 53.677 53.050 -0.026 0.000 0.845 158 N CB 1.329 39.805 38.487 -0.020 0.000 0.976 158 N HN 0.519 nan 8.380 nan 0.000 0.475 159 G N 0.042 108.813 108.800 -0.047 0.000 2.176 159 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.253 159 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.253 159 G C -0.378 174.493 174.900 -0.049 0.000 0.979 159 G CA -0.510 44.560 45.100 -0.050 0.000 0.641 159 G HN 0.286 nan 8.290 nan 0.000 0.530 160 N N 0.757 119.427 118.700 -0.049 0.000 2.475 160 N HA 0.256 4.995 4.740 -0.001 0.000 0.267 160 N C 0.531 176.009 175.510 -0.052 0.000 1.169 160 N CA 0.095 53.121 53.050 -0.041 0.000 0.947 160 N CB 0.432 38.899 38.487 -0.032 0.000 1.061 160 N HN 0.394 nan 8.380 nan 0.000 0.466 161 R N 2.744 123.222 120.500 -0.036 0.000 3.235 161 R HA 0.174 4.513 4.340 -0.001 0.000 0.232 161 R C 0.063 176.355 176.300 -0.014 0.000 1.475 161 R CA -0.382 55.699 56.100 -0.032 0.000 1.405 161 R CB 0.342 30.633 30.300 -0.014 0.000 1.266 161 R HN 0.243 nan 8.270 nan 0.000 0.650 162 R N 1.508 122.003 120.500 -0.008 0.000 2.537 162 R HA 0.059 4.399 4.340 -0.001 0.000 0.280 162 R C -0.162 176.152 176.300 0.022 0.000 1.058 162 R CA -0.421 55.684 56.100 0.008 0.000 1.057 162 R CB 0.432 30.755 30.300 0.039 0.000 0.973 162 R HN 0.106 nan 8.270 nan 0.000 0.438 163 L N 3.900 125.114 121.223 -0.015 0.000 2.319 163 L HA 0.220 4.560 4.340 -0.001 0.000 0.280 163 L C 0.048 176.930 176.870 0.019 0.000 1.099 163 L CA 0.258 55.098 54.840 -0.000 0.000 0.828 163 L CB 1.332 43.350 42.059 -0.069 0.000 1.150 163 L HN 0.482 nan 8.230 nan 0.000 0.442 164 V N 1.547 121.493 119.914 0.054 0.000 3.206 164 V HA 0.617 4.737 4.120 -0.001 0.000 0.305 164 V C -0.462 175.670 176.094 0.063 0.000 1.257 164 V CA -1.062 61.262 62.300 0.041 0.000 1.057 164 V CB 1.896 33.742 31.823 0.038 0.000 1.075 164 V HN 0.193 nan 8.190 nan 0.000 0.443 165 V N 1.712 121.649 119.914 0.038 0.000 2.555 165 V HA 0.507 4.627 4.120 -0.001 0.000 0.286 165 V C 0.604 176.744 176.094 0.077 0.000 1.044 165 V CA 1.012 63.360 62.300 0.080 0.000 1.026 165 V CB 0.981 32.842 31.823 0.064 0.000 0.981 165 V HN 1.186 nan 8.190 nan 0.000 0.480 166 T N 2.862 117.483 114.554 0.113 0.000 2.916 166 T HA 0.392 4.742 4.350 -0.001 0.000 0.292 166 T C 0.706 175.464 174.700 0.097 0.000 1.055 166 T CA -0.535 61.616 62.100 0.085 0.000 1.009 166 T CB 1.863 70.781 68.868 0.083 0.000 1.118 166 T HN 0.794 nan 8.240 nan 0.000 0.497 167 E N 0.698 120.935 120.200 0.062 0.000 2.102 167 E HA 0.125 4.475 4.350 -0.001 0.000 0.190 167 E C 0.143 176.768 176.600 0.041 0.000 0.971 167 E CA 0.383 56.818 56.400 0.060 0.000 0.821 167 E CB 0.364 30.086 29.700 0.036 0.000 0.777 167 E HN 0.513 nan 8.360 nan 0.000 0.460 168 E N 0.687 120.899 120.200 0.021 0.000 2.320 168 E HA 0.224 4.574 4.350 -0.001 0.000 0.264 168 E C -0.500 176.093 176.600 -0.011 0.000 0.923 168 E CA -0.753 55.643 56.400 -0.007 0.000 0.796 168 E CB 1.172 30.870 29.700 -0.005 0.000 1.262 168 E HN -0.012 nan 8.360 nan 0.000 0.428 169 N N 1.519 120.196 118.700 -0.038 0.000 2.648 169 N HA -0.092 4.648 4.740 -0.001 0.000 0.265 169 N C -2.448 173.056 175.510 -0.011 0.000 1.100 169 N CA 0.268 53.300 53.050 -0.030 0.000 0.715 169 N CB -0.703 37.774 38.487 -0.016 0.000 0.881 169 N HN 0.285 nan 8.380 nan 0.000 0.548 170 P HA 0.164 nan 4.420 nan 0.000 0.277 170 P C 0.263 177.609 177.300 0.077 0.000 1.240 170 P CA -0.604 62.511 63.100 0.025 0.000 0.798 170 P CB 0.705 32.330 31.700 -0.126 0.000 0.979 171 L N -0.384 120.925 121.223 0.144 0.000 2.466 171 L HA 0.536 4.876 4.340 -0.001 0.000 0.257 171 L C 0.224 177.222 176.870 0.213 0.000 1.189 171 L CA 0.047 54.988 54.840 0.167 0.000 0.813 171 L CB -0.324 41.841 42.059 0.177 0.000 1.118 171 L HN 0.337 nan 8.230 nan 0.000 0.471 172 E N 1.234 121.573 120.200 0.233 0.000 2.288 172 E HA 0.798 5.148 4.350 -0.001 0.000 0.268 172 E C -1.309 175.452 176.600 0.268 0.000 0.885 172 E CA -0.730 55.817 56.400 0.245 0.000 0.767 172 E CB 2.473 32.306 29.700 0.221 0.000 1.220 172 E HN 0.526 nan 8.360 nan 0.000 0.427 173 L N 1.036 122.426 121.223 0.279 0.000 2.415 173 L HA 0.671 5.010 4.340 -0.001 0.000 0.256 173 L C -0.885 176.123 176.870 0.231 0.000 1.010 173 L CA -1.335 53.670 54.840 0.275 0.000 0.826 173 L CB 2.068 44.324 42.059 0.328 0.000 1.405 173 L HN 0.384 nan 8.230 nan 0.000 0.410 174 V N -0.117 119.924 119.914 0.211 0.000 2.735 174 V HA 0.599 4.719 4.120 -0.001 0.000 0.310 174 V C -0.813 175.386 176.094 0.175 0.000 1.061 174 V CA -0.705 61.704 62.300 0.182 0.000 0.913 174 V CB 1.963 33.891 31.823 0.174 0.000 1.005 174 V HN 0.599 nan 8.190 nan 0.000 0.428 175 L N 5.169 126.467 121.223 0.125 0.000 2.264 175 L HA 0.522 4.862 4.340 -0.001 0.000 0.287 175 L C -0.501 176.532 176.870 0.272 0.000 1.039 175 L CA -0.451 54.460 54.840 0.118 0.000 0.829 175 L CB 1.242 43.195 42.059 -0.176 0.000 1.211 175 L HN 0.611 nan 8.230 nan 0.000 0.427 176 L N 4.232 125.650 121.223 0.326 0.000 2.257 176 L HA 0.351 4.691 4.340 -0.001 0.000 0.290 176 L C 0.225 177.224 176.870 0.215 0.000 1.044 176 L CA -0.408 54.614 54.840 0.302 0.000 0.810 176 L CB 0.864 43.109 42.059 0.309 0.000 1.193 176 L HN 0.336 nan 8.230 nan 0.000 0.425 177 K N 4.396 124.833 120.400 0.063 0.000 2.447 177 K HA 0.423 4.742 4.320 -0.001 0.000 0.281 177 K C 0.069 176.487 176.600 -0.304 0.000 1.031 177 K CA 0.714 56.735 56.287 -0.443 0.000 1.019 177 K CB 0.532 32.838 32.500 -0.323 0.000 0.918 177 K HN 0.769 nan 8.250 nan 0.000 0.476 178 A N 0.000 122.489 122.820 -0.551 0.000 2.254 178 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 178 A CA 0.000 51.769 52.037 -0.447 0.000 0.836 178 A CB 0.000 18.599 19.000 -0.669 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486