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 1le7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GILELAGTVG cVGPRTPIAY MKYGcFcGLG GHGQPRDAID WccHGHDccY DATA SEQUENCE TRAEEAGcSP KTERYSWQcV NQSVLcGPAE NKcQELLcKc DQEIANcLAQ DATA SEQUENCE TEYNLKYLFY PQFLcEPDSP KcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.954 174.900 0.090 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 I N 0.555 121.184 120.570 0.099 0.000 2.335 2 I HA -0.090 4.080 4.170 0.000 0.000 0.251 2 I C 2.706 178.862 176.117 0.066 0.000 1.129 2 I CA 1.152 62.515 61.300 0.106 0.000 1.402 2 I CB -1.170 36.889 38.000 0.099 0.000 1.069 2 I HN 0.402 nan 8.210 nan 0.000 0.424 3 L N 0.101 121.349 121.223 0.041 0.000 2.093 3 L HA -0.175 4.165 4.340 0.000 0.000 0.208 3 L C 2.446 179.338 176.870 0.036 0.000 1.085 3 L CA 1.271 56.136 54.840 0.041 0.000 0.755 3 L CB -0.615 41.465 42.059 0.035 0.000 0.904 3 L HN 0.152 nan 8.230 nan 0.000 0.435 4 E N 0.257 120.426 120.200 -0.052 0.000 2.107 4 E HA -0.177 4.173 4.350 0.000 0.000 0.191 4 E C 1.885 178.376 176.600 -0.182 0.000 0.982 4 E CA 0.631 56.916 56.400 -0.191 0.000 0.809 4 E CB -0.281 28.977 29.700 -0.737 0.000 0.756 4 E HN 0.176 nan 8.360 nan 0.000 0.459 5 L N 0.708 121.912 121.223 -0.032 0.000 2.017 5 L HA -0.100 4.240 4.340 0.000 0.000 0.208 5 L C 2.046 178.886 176.870 -0.050 0.000 1.073 5 L CA 2.230 57.067 54.840 -0.005 0.000 0.745 5 L CB -0.952 41.165 42.059 0.097 0.000 0.894 5 L HN 0.112 nan 8.230 nan 0.000 0.432 6 A N -0.656 122.167 122.820 0.004 0.000 1.930 6 A HA -0.019 4.301 4.320 0.000 0.000 0.217 6 A C 2.321 179.928 177.584 0.039 0.000 1.175 6 A CA 1.437 53.492 52.037 0.030 0.000 0.627 6 A CB -1.531 17.504 19.000 0.058 0.000 0.815 6 A HN 0.550 nan 8.150 nan 0.000 0.443 7 G N -0.231 108.606 108.800 0.062 0.000 2.421 7 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 7 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 7 G C 1.790 176.717 174.900 0.046 0.000 1.171 7 G CA 2.161 47.384 45.100 0.205 0.000 0.775 7 G HN 0.653 nan 8.290 nan 0.000 0.543 8 T N -0.512 113.801 114.554 -0.402 0.000 2.746 8 T HA -0.096 4.254 4.350 0.000 0.000 0.267 8 T C 2.295 176.901 174.700 -0.157 0.000 1.039 8 T CA 1.405 63.210 62.100 -0.491 0.000 1.142 8 T CB -0.594 67.930 68.868 -0.574 0.000 0.866 8 T HN 0.002 nan 8.240 nan 0.000 0.444 9 V N 2.001 121.844 119.914 -0.118 0.000 2.407 9 V HA -0.013 4.108 4.120 0.000 0.000 0.248 9 V C 3.041 179.146 176.094 0.018 0.000 1.055 9 V CA 1.876 64.136 62.300 -0.066 0.000 1.049 9 V CB -1.380 30.402 31.823 -0.069 0.000 0.662 9 V HN 0.716 nan 8.190 nan 0.000 0.455 10 G N -1.721 107.110 108.800 0.051 0.000 2.448 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 10 G C 1.839 176.797 174.900 0.097 0.000 1.135 10 G CA 0.910 46.059 45.100 0.081 0.000 0.784 10 G HN 0.558 nan 8.290 nan 0.000 0.543 11 c N 0.272 118.951 118.600 0.132 0.000 2.453 11 c HA 0.003 4.573 4.570 0.000 0.000 0.277 11 c C 2.940 177.090 174.090 0.100 0.000 1.262 11 c CA 1.309 57.737 56.329 0.166 0.000 1.718 11 c CB -0.897 41.793 42.510 0.299 0.000 2.031 11 c HN 0.217 nan 8.230 nan 0.000 0.480 12 V N 1.700 121.652 119.914 0.064 0.000 2.809 12 V HA 0.238 4.358 4.120 0.000 0.000 0.256 12 V C 1.639 177.755 176.094 0.036 0.000 1.080 12 V CA 1.328 63.651 62.300 0.040 0.000 1.102 12 V CB -1.899 29.929 31.823 0.008 0.000 0.705 12 V HN 1.067 nan 8.190 nan 0.000 0.475 13 G N 1.119 109.945 108.800 0.044 0.000 2.782 13 G HA2 -0.175 3.786 3.960 0.000 0.000 0.228 13 G HA3 -0.175 3.786 3.960 0.000 0.000 0.228 13 G C -1.586 173.345 174.900 0.052 0.000 1.372 13 G CA 0.018 45.144 45.100 0.044 0.000 0.862 13 G HN 0.282 nan 8.290 nan 0.000 0.547 14 P HA 0.180 nan 4.420 nan 0.000 0.267 14 P C 0.527 177.825 177.300 -0.003 0.000 1.289 14 P CA 0.439 63.554 63.100 0.024 0.000 0.866 14 P CB 0.253 31.965 31.700 0.021 0.000 1.309 15 R N -1.884 118.614 120.500 -0.003 0.000 2.912 15 R HA 0.602 4.942 4.340 0.000 0.000 0.262 15 R C -0.411 175.846 176.300 -0.073 0.000 1.057 15 R CA -0.685 55.359 56.100 -0.093 0.000 0.981 15 R CB -0.253 29.900 30.300 -0.245 0.000 1.201 15 R HN -0.329 nan 8.270 nan 0.000 0.484 16 T N 0.879 115.354 114.554 -0.132 0.000 2.928 16 T HA 0.093 4.443 4.350 0.000 0.000 0.305 16 T C -1.648 173.004 174.700 -0.080 0.000 1.035 16 T CA -1.219 60.831 62.100 -0.085 0.000 1.145 16 T CB 0.510 69.320 68.868 -0.096 0.000 0.963 16 T HN 0.411 nan 8.240 nan 0.000 0.545 17 P HA -0.059 nan 4.420 nan 0.000 0.219 17 P C 1.429 178.780 177.300 0.085 0.000 1.146 17 P CA 0.611 63.792 63.100 0.135 0.000 0.808 17 P CB 0.022 31.781 31.700 0.099 0.000 0.779 18 I N -0.696 119.874 120.570 -0.000 0.000 2.756 18 I HA -0.130 4.040 4.170 0.000 0.000 0.262 18 I C 2.033 178.105 176.117 -0.075 0.000 1.225 18 I CA 0.962 62.262 61.300 0.001 0.000 1.472 18 I CB -1.859 36.144 38.000 0.005 0.000 1.094 18 I HN -0.075 nan 8.210 nan 0.000 0.454 19 A N -0.114 122.543 122.820 -0.272 0.000 2.125 19 A HA -0.152 4.168 4.320 0.000 0.000 0.219 19 A C 1.628 178.991 177.584 -0.369 0.000 1.156 19 A CA 1.109 52.874 52.037 -0.453 0.000 0.671 19 A CB -0.716 17.747 19.000 -0.894 0.000 0.794 19 A HN 0.512 nan 8.150 nan 0.000 0.459 20 Y N -2.328 117.988 120.300 0.027 0.000 2.531 20 Y HA 0.320 4.870 4.550 0.000 0.000 0.249 20 Y C 1.807 177.743 175.900 0.060 0.000 1.168 20 Y CA 0.022 58.130 58.100 0.013 0.000 1.226 20 Y CB -0.220 38.197 38.460 -0.072 0.000 1.177 20 Y HN 0.255 nan 8.280 nan 0.000 0.527 21 M N 0.271 119.979 119.600 0.181 0.000 2.106 21 M HA -0.180 4.300 4.480 0.000 0.000 0.259 21 M C 0.276 176.703 176.300 0.212 0.000 1.068 21 M CA 1.937 57.344 55.300 0.180 0.000 1.100 21 M CB 0.352 33.056 32.600 0.173 0.000 1.351 21 M HN -0.146 nan 8.290 nan 0.000 0.404 22 K N -0.016 120.529 120.400 0.242 0.000 2.716 22 K HA 0.216 4.536 4.320 0.000 0.000 0.249 22 K C -2.331 174.421 176.600 0.253 0.000 1.004 22 K CA -0.293 56.164 56.287 0.282 0.000 0.968 22 K CB 1.054 33.820 32.500 0.443 0.000 1.214 22 K HN 0.231 nan 8.250 nan 0.000 0.476 23 Y N 1.214 121.566 120.300 0.087 0.000 2.513 23 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 23 Y C 0.465 176.378 175.900 0.021 0.000 1.055 23 Y CA 0.565 58.691 58.100 0.044 0.000 1.020 23 Y CB 1.577 40.070 38.460 0.055 0.000 1.301 23 Y HN 0.803 nan 8.280 nan 0.000 0.453 24 G N 2.207 110.902 108.800 -0.175 0.000 2.578 24 G HA2 -0.324 3.636 3.960 0.000 0.000 0.275 24 G HA3 -0.324 3.636 3.960 0.000 0.000 0.275 24 G C 0.681 175.491 174.900 -0.150 0.000 1.271 24 G CA 0.126 45.051 45.100 -0.292 0.000 0.941 24 G HN 1.065 nan 8.290 nan 0.000 0.564 25 c N -0.845 117.616 118.600 -0.232 0.000 2.673 25 c HA 0.463 5.034 4.570 0.000 0.000 0.264 25 c C 1.989 175.715 174.090 -0.608 0.000 1.304 25 c CA 1.135 57.229 56.329 -0.391 0.000 1.727 25 c CB -1.191 41.015 42.510 -0.506 0.000 1.932 25 c HN 0.438 nan 8.230 nan 0.000 0.563 26 F N -1.275 118.623 119.950 -0.087 0.000 2.784 26 F HA 0.240 4.767 4.527 0.000 0.000 0.323 26 F C 1.037 176.847 175.800 0.017 0.000 1.085 26 F CA -0.300 57.678 58.000 -0.036 0.000 1.196 26 F CB -0.220 38.755 39.000 -0.041 0.000 1.053 26 F HN -0.013 nan 8.300 nan 0.000 0.578 27 c N 2.145 120.865 118.600 0.200 0.000 2.349 27 c HA 0.731 5.301 4.570 0.000 0.000 0.348 27 c C 0.866 175.051 174.090 0.158 0.000 1.223 27 c CA -0.404 56.031 56.329 0.176 0.000 1.746 27 c CB -1.006 41.633 42.510 0.215 0.000 2.360 27 c HN 0.699 nan 8.230 nan 0.000 0.533 28 G N 2.804 111.683 108.800 0.133 0.000 2.340 28 G HA2 0.250 4.210 3.960 0.000 0.000 0.527 28 G HA3 0.250 4.210 3.960 0.000 0.000 0.527 28 G C -1.065 173.899 174.900 0.107 0.000 1.381 28 G CA -1.148 44.028 45.100 0.126 0.000 1.001 28 G HN 0.713 nan 8.290 nan 0.000 0.626 29 L N 1.623 122.909 121.223 0.104 0.000 2.678 29 L HA 0.408 4.748 4.340 0.000 0.000 0.285 29 L C 1.632 178.550 176.870 0.081 0.000 1.233 29 L CA 3.075 57.972 54.840 0.096 0.000 0.920 29 L CB -0.290 41.820 42.059 0.086 0.000 1.176 29 L HN 2.821 nan 8.230 nan 0.000 0.495 30 G N 2.864 111.718 108.800 0.090 0.000 2.601 30 G HA2 0.325 4.285 3.960 0.000 0.000 0.261 30 G HA3 0.325 4.285 3.960 0.000 0.000 0.261 30 G C 0.157 175.084 174.900 0.044 0.000 1.289 30 G CA -0.360 44.790 45.100 0.082 0.000 0.920 30 G HN 2.333 nan 8.290 nan 0.000 0.571 31 G N -1.262 107.533 108.800 -0.009 0.000 2.307 31 G HA2 0.697 4.658 3.960 0.000 0.000 0.348 31 G HA3 0.697 4.658 3.960 0.000 0.000 0.348 31 G C -0.974 173.685 174.900 -0.403 0.000 1.603 31 G CA 0.442 45.337 45.100 -0.342 0.000 0.961 31 G HN 2.971 nan 8.290 nan 0.000 0.686 32 H N -0.555 118.038 119.070 -0.794 0.000 3.003 32 H HA 0.843 5.399 4.556 0.000 0.000 0.327 32 H C 0.456 175.530 175.328 -0.424 0.000 1.353 32 H CA -0.291 55.497 56.048 -0.432 0.000 1.142 32 H CB 1.478 31.153 29.762 -0.145 0.000 1.864 32 H HN 2.613 nan 8.280 nan 0.000 0.529 33 G N 0.574 109.393 108.800 0.032 0.000 2.447 33 G HA2 -0.073 3.888 3.960 0.000 0.000 0.220 33 G HA3 -0.073 3.888 3.960 0.000 0.000 0.220 33 G C -1.173 173.786 174.900 0.099 0.000 1.261 33 G CA -0.224 44.883 45.100 0.011 0.000 1.000 33 G HN 0.809 nan 8.290 nan 0.000 0.515 34 Q N 0.944 120.731 119.800 -0.022 0.000 2.303 34 Q HA 0.624 4.965 4.340 0.000 0.000 0.257 34 Q C -2.298 173.574 176.000 -0.213 0.000 0.941 34 Q CA -1.704 54.037 55.803 -0.103 0.000 0.931 34 Q CB 1.203 29.888 28.738 -0.088 0.000 1.215 34 Q HN 0.420 nan 8.270 nan 0.000 0.437 35 P HA -0.060 nan 4.420 nan 0.000 0.263 35 P C -0.092 176.917 177.300 -0.486 0.000 1.175 35 P CA 0.089 62.792 63.100 -0.663 0.000 0.761 35 P CB 0.668 31.260 31.700 -1.845 0.000 0.794 36 R N 2.148 122.360 120.500 -0.480 0.000 2.127 36 R HA 0.049 4.389 4.340 0.000 0.000 0.217 36 R C 0.621 176.762 176.300 -0.266 0.000 1.074 36 R CA 1.286 57.023 56.100 -0.606 0.000 0.991 36 R CB -0.618 28.838 30.300 -1.406 0.000 0.895 36 R HN 0.666 nan 8.270 nan 0.000 0.450 37 D N -3.348 116.995 120.400 -0.095 0.000 2.865 37 D HA 0.172 4.812 4.640 0.000 0.000 0.343 37 D C 0.424 176.885 176.300 0.267 0.000 1.372 37 D CA -0.018 54.075 54.000 0.155 0.000 0.862 37 D CB -0.127 40.819 40.800 0.244 0.000 1.425 37 D HN -0.155 nan 8.370 nan 0.000 0.501 38 A N 0.086 123.064 122.820 0.264 0.000 1.892 38 A HA -0.123 4.197 4.320 0.000 0.000 0.218 38 A C 2.274 179.967 177.584 0.182 0.000 1.188 38 A CA 2.146 54.324 52.037 0.235 0.000 0.631 38 A CB -1.124 17.950 19.000 0.124 0.000 0.822 38 A HN 0.559 nan 8.150 nan 0.000 0.447 39 I N -0.574 120.065 120.570 0.116 0.000 2.163 39 I HA -0.250 3.921 4.170 0.000 0.000 0.243 39 I C 2.253 178.389 176.117 0.032 0.000 1.085 39 I CA 1.851 63.155 61.300 0.006 0.000 1.347 39 I CB -0.486 37.432 38.000 -0.136 0.000 1.044 39 I HN 0.279 nan 8.210 nan 0.000 0.408 40 D N -0.086 120.374 120.400 0.100 0.000 2.218 40 D HA -0.208 4.432 4.640 0.000 0.000 0.204 40 D C 1.979 178.243 176.300 -0.060 0.000 0.976 40 D CA 1.257 55.286 54.000 0.049 0.000 0.853 40 D CB -0.106 40.662 40.800 -0.054 0.000 0.939 40 D HN 0.326 nan 8.370 nan 0.000 0.481 41 W N -0.212 121.065 121.300 -0.038 0.000 2.418 41 W HA -0.088 4.572 4.660 0.000 0.000 0.292 41 W C 2.719 179.199 176.519 -0.065 0.000 1.213 41 W CA 0.378 57.668 57.345 -0.092 0.000 1.283 41 W CB -0.300 29.102 29.460 -0.097 0.000 1.119 41 W HN 0.042 nan 8.180 nan 0.000 0.542 42 c N -1.267 117.425 118.600 0.154 0.000 2.429 42 c HA -0.204 4.366 4.570 0.000 0.000 0.277 42 c C 2.640 176.732 174.090 0.004 0.000 1.262 42 c CA 0.762 57.113 56.329 0.037 0.000 1.733 42 c CB -1.435 41.029 42.510 -0.077 0.000 2.010 42 c HN 0.424 nan 8.230 nan 0.000 0.483 43 c N -0.607 117.989 118.600 -0.006 0.000 2.435 43 c HA -0.111 4.460 4.570 0.000 0.000 0.279 43 c C 2.708 176.813 174.090 0.024 0.000 1.321 43 c CA 0.936 57.274 56.329 0.016 0.000 1.752 43 c CB -1.805 40.751 42.510 0.077 0.000 1.959 43 c HN 0.712 nan 8.230 nan 0.000 0.500 44 H N 1.147 120.100 119.070 -0.195 0.000 2.326 44 H HA -0.084 4.472 4.556 0.000 0.000 0.301 44 H C 2.411 177.632 175.328 -0.178 0.000 1.081 44 H CA 2.122 57.884 56.048 -0.477 0.000 1.334 44 H CB -0.574 28.676 29.762 -0.855 0.000 1.385 44 H HN 0.441 nan 8.280 nan 0.000 0.504 45 G N -0.097 108.723 108.800 0.033 0.000 2.432 45 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 45 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 45 G C 1.792 176.663 174.900 -0.049 0.000 1.135 45 G CA 0.817 45.928 45.100 0.019 0.000 0.767 45 G HN 0.552 nan 8.290 nan 0.000 0.550 46 H N 0.836 119.814 119.070 -0.154 0.000 2.326 46 H HA -0.075 4.481 4.556 0.000 0.000 0.301 46 H C 2.026 177.194 175.328 -0.267 0.000 1.081 46 H CA 1.563 57.470 56.048 -0.235 0.000 1.334 46 H CB 0.099 29.685 29.762 -0.293 0.000 1.385 46 H HN 0.202 nan 8.280 nan 0.000 0.504 47 D N 0.239 120.528 120.400 -0.185 0.000 2.104 47 D HA -0.156 4.484 4.640 0.000 0.000 0.194 47 D C 2.574 178.787 176.300 -0.145 0.000 0.994 47 D CA 1.242 55.149 54.000 -0.154 0.000 0.830 47 D CB -0.823 39.948 40.800 -0.048 0.000 0.959 47 D HN 0.349 nan 8.370 nan 0.000 0.452 48 c N 0.222 118.698 118.600 -0.208 0.000 2.398 48 c HA -0.192 4.378 4.570 0.000 0.000 0.276 48 c C 3.066 177.110 174.090 -0.077 0.000 1.222 48 c CA 0.450 56.690 56.329 -0.148 0.000 1.746 48 c CB -1.056 41.351 42.510 -0.171 0.000 2.039 48 c HN 0.509 nan 8.230 nan 0.000 0.470 49 c N -0.395 118.149 118.600 -0.093 0.000 2.413 49 c HA -0.158 4.412 4.570 0.000 0.000 0.276 49 c C 2.629 176.745 174.090 0.044 0.000 1.236 49 c CA 1.086 57.389 56.329 -0.043 0.000 1.735 49 c CB -1.560 40.908 42.510 -0.070 0.000 2.031 49 c HN 0.656 nan 8.230 nan 0.000 0.474 50 Y N 1.238 121.392 120.300 -0.244 0.000 2.224 50 Y HA -0.101 4.449 4.550 0.000 0.000 0.289 50 Y C 2.830 178.665 175.900 -0.108 0.000 1.146 50 Y CA 1.957 59.940 58.100 -0.195 0.000 1.182 50 Y CB -1.352 36.971 38.460 -0.228 0.000 0.983 50 Y HN 0.367 nan 8.280 nan 0.000 0.524 51 T N -0.293 114.301 114.554 0.066 0.000 2.746 51 T HA -0.160 4.190 4.350 0.000 0.000 0.267 51 T C 2.088 176.790 174.700 0.003 0.000 1.039 51 T CA 1.278 63.393 62.100 0.025 0.000 1.142 51 T CB -0.115 68.760 68.868 0.011 0.000 0.866 51 T HN 0.281 nan 8.240 nan 0.000 0.444 52 R N 0.825 121.323 120.500 -0.002 0.000 2.096 52 R HA 0.009 4.349 4.340 0.000 0.000 0.235 52 R C 2.789 179.076 176.300 -0.022 0.000 1.127 52 R CA 1.297 57.390 56.100 -0.011 0.000 0.968 52 R CB -0.440 29.853 30.300 -0.012 0.000 0.861 52 R HN 0.366 nan 8.270 nan 0.000 0.440 53 A N 1.355 124.156 122.820 -0.032 0.000 1.898 53 A HA -0.180 4.140 4.320 0.000 0.000 0.216 53 A C 1.890 179.435 177.584 -0.065 0.000 1.181 53 A CA 1.280 53.280 52.037 -0.062 0.000 0.620 53 A CB -0.296 18.637 19.000 -0.112 0.000 0.819 53 A HN 0.321 nan 8.150 nan 0.000 0.442 54 E N -0.011 120.153 120.200 -0.060 0.000 2.085 54 E HA -0.218 4.132 4.350 0.000 0.000 0.194 54 E C 1.873 178.456 176.600 -0.030 0.000 0.994 54 E CA 1.451 57.822 56.400 -0.048 0.000 0.801 54 E CB -0.235 29.446 29.700 -0.031 0.000 0.743 54 E HN 0.746 nan 8.360 nan 0.000 0.453 55 E N 0.406 120.593 120.200 -0.021 0.000 2.268 55 E HA -0.093 4.257 4.350 0.000 0.000 0.195 55 E C 1.651 178.241 176.600 -0.017 0.000 0.995 55 E CA 0.675 57.066 56.400 -0.014 0.000 0.836 55 E CB 0.014 29.708 29.700 -0.009 0.000 0.763 55 E HN 0.184 nan 8.360 nan 0.000 0.491 56 A N 0.736 123.542 122.820 -0.024 0.000 2.259 56 A HA 0.287 4.608 4.320 0.000 0.000 0.208 56 A C 1.429 178.998 177.584 -0.025 0.000 1.201 56 A CA 0.594 52.617 52.037 -0.024 0.000 0.824 56 A CB -0.308 18.674 19.000 -0.029 0.000 0.838 56 A HN 0.264 nan 8.150 nan 0.000 0.485 57 G N -1.416 107.368 108.800 -0.026 0.000 2.291 57 G HA2 -0.198 3.762 3.960 0.000 0.000 0.271 57 G HA3 -0.198 3.762 3.960 0.000 0.000 0.271 57 G C -0.043 174.838 174.900 -0.031 0.000 1.099 57 G CA 0.009 45.095 45.100 -0.024 0.000 0.919 57 G HN 0.677 nan 8.290 nan 0.000 0.496 58 c N -0.850 117.723 118.600 -0.046 0.000 2.973 58 c HA 0.897 5.467 4.570 0.000 0.000 0.329 58 c C 0.865 174.909 174.090 -0.077 0.000 1.327 58 c CA -0.099 56.194 56.329 -0.059 0.000 1.632 58 c CB 2.152 44.616 42.510 -0.078 0.000 2.098 58 c HN 0.781 nan 8.230 nan 0.000 0.469 59 S N 0.750 116.399 115.700 -0.085 0.000 2.130 59 S HA 0.355 4.825 4.470 0.000 0.000 0.165 59 S C -1.890 172.618 174.600 -0.155 0.000 1.677 59 S CA -0.910 57.233 58.200 -0.094 0.000 1.227 59 S CB 0.147 63.319 63.200 -0.047 0.000 1.115 59 S HN 0.560 nan 8.310 nan 0.000 0.452 60 P HA -0.141 nan 4.420 nan 0.000 0.217 60 P C 0.612 177.664 177.300 -0.413 0.000 1.151 60 P CA 1.364 64.081 63.100 -0.638 0.000 0.849 60 P CB 0.152 31.034 31.700 -1.363 0.000 0.787 61 K N -1.785 118.502 120.400 -0.189 0.000 2.400 61 K HA 0.049 4.369 4.320 0.000 0.000 0.194 61 K C 1.763 178.376 176.600 0.021 0.000 1.033 61 K CA 1.338 57.627 56.287 0.003 0.000 1.021 61 K CB -0.185 32.352 32.500 0.062 0.000 0.808 61 K HN 0.314 nan 8.250 nan 0.000 0.505 62 T N -2.823 111.727 114.554 -0.006 0.000 3.098 62 T HA 0.046 4.396 4.350 0.000 0.000 0.246 62 T C 0.636 175.348 174.700 0.020 0.000 0.983 62 T CA -0.459 61.649 62.100 0.012 0.000 1.094 62 T CB -0.130 68.743 68.868 0.008 0.000 1.035 62 T HN 0.040 nan 8.240 nan 0.000 0.456 63 E N 2.650 122.862 120.200 0.020 0.000 2.415 63 E HA 0.193 4.543 4.350 0.000 0.000 0.263 63 E C 0.043 176.693 176.600 0.083 0.000 0.995 63 E CA -0.605 55.823 56.400 0.047 0.000 0.915 63 E CB 0.593 30.322 29.700 0.048 0.000 0.951 63 E HN 0.541 nan 8.360 nan 0.000 0.449 64 R N 2.762 123.299 120.500 0.061 0.000 2.577 64 R HA 0.399 4.739 4.340 0.000 0.000 0.269 64 R C -0.828 175.551 176.300 0.132 0.000 1.084 64 R CA -0.456 55.657 56.100 0.022 0.000 1.163 64 R CB 0.381 30.683 30.300 0.005 0.000 1.100 64 R HN 0.520 nan 8.270 nan 0.000 0.547 65 Y N -3.207 117.168 120.300 0.125 0.000 2.592 65 Y HA 0.509 5.060 4.550 0.001 0.000 0.334 65 Y C -1.395 174.650 175.900 0.242 0.000 1.136 65 Y CA -1.427 56.757 58.100 0.140 0.000 1.042 65 Y CB 1.002 39.528 38.460 0.109 0.000 1.325 65 Y HN 0.630 nan 8.280 nan 0.000 0.457 66 S N 3.695 119.635 115.700 0.401 0.000 2.584 66 S HA 0.648 5.118 4.470 0.000 0.000 0.273 66 S C -1.028 173.877 174.600 0.508 0.000 1.311 66 S CA -0.331 58.048 58.200 0.298 0.000 1.034 66 S CB 0.255 63.545 63.200 0.149 0.000 0.939 66 S HN 0.842 nan 8.310 nan 0.000 0.513 67 W N 1.038 122.422 121.300 0.139 0.000 3.057 67 W HA 0.464 5.125 4.660 0.000 0.000 0.328 67 W C -2.072 174.494 176.519 0.078 0.000 1.232 67 W CA -0.805 56.626 57.345 0.143 0.000 1.187 67 W CB 0.429 30.035 29.460 0.244 0.000 1.417 67 W HN 0.484 nan 8.180 nan 0.000 0.569 68 Q N 1.230 121.115 119.800 0.142 0.000 2.394 68 Q HA 0.523 4.863 4.340 0.000 0.000 0.273 68 Q C -1.116 174.969 176.000 0.142 0.000 1.089 68 Q CA -0.624 55.132 55.803 -0.078 0.000 0.812 68 Q CB 3.239 31.969 28.738 -0.013 0.000 1.353 68 Q HN 0.515 nan 8.270 nan 0.000 0.438 69 c N 2.529 121.128 118.600 -0.003 0.000 2.281 69 c HA 0.738 5.308 4.570 0.000 0.000 0.323 69 c C -0.823 173.311 174.090 0.073 0.000 1.270 69 c CA -0.149 56.278 56.329 0.163 0.000 1.559 69 c CB -0.371 42.239 42.510 0.167 0.000 2.239 69 c HN 0.600 nan 8.230 nan 0.000 0.488 70 V N 7.282 127.250 119.914 0.089 0.000 2.525 70 V HA 0.453 4.574 4.120 0.000 0.000 0.299 70 V C 0.237 176.363 176.094 0.053 0.000 1.034 70 V CA -0.493 61.839 62.300 0.053 0.000 0.863 70 V CB 1.473 33.322 31.823 0.044 0.000 0.999 70 V HN 1.042 nan 8.190 nan 0.000 0.423 71 N N 4.183 122.907 118.700 0.040 0.000 2.716 71 N HA -0.224 4.516 4.740 0.000 0.000 0.250 71 N C 0.307 175.843 175.510 0.044 0.000 1.033 71 N CA 0.694 53.765 53.050 0.035 0.000 0.727 71 N CB -0.619 37.885 38.487 0.029 0.000 0.950 71 N HN 0.915 nan 8.380 nan 0.000 0.541 72 Q N -2.865 116.969 119.800 0.058 0.000 2.494 72 Q HA -0.205 4.135 4.340 0.000 0.000 0.272 72 Q C -1.100 174.944 176.000 0.072 0.000 1.145 72 Q CA 0.990 56.834 55.803 0.067 0.000 0.943 72 Q CB -1.458 27.309 28.738 0.048 0.000 1.338 72 Q HN 0.524 nan 8.270 nan 0.000 0.492 73 S N -0.069 115.683 115.700 0.088 0.000 2.521 73 S HA 0.581 5.051 4.470 0.000 0.000 0.295 73 S C -0.060 174.624 174.600 0.140 0.000 1.098 73 S CA -0.739 57.513 58.200 0.087 0.000 0.999 73 S CB 2.544 65.782 63.200 0.063 0.000 1.034 73 S HN 0.150 nan 8.310 nan 0.000 0.483 74 V N 4.037 124.032 119.914 0.135 0.000 2.432 74 V HA 0.401 4.521 4.120 0.000 0.000 0.275 74 V C -0.459 175.742 176.094 0.178 0.000 1.043 74 V CA -0.359 62.065 62.300 0.207 0.000 0.925 74 V CB 0.690 32.563 31.823 0.085 0.000 0.985 74 V HN 0.682 nan 8.190 nan 0.000 0.466 75 L N 4.711 126.082 121.223 0.247 0.000 2.319 75 L HA 0.463 4.803 4.340 0.000 0.000 0.281 75 L C -0.502 176.507 176.870 0.232 0.000 1.005 75 L CA -0.309 54.637 54.840 0.177 0.000 0.828 75 L CB 1.666 43.805 42.059 0.133 0.000 1.227 75 L HN 0.585 nan 8.230 nan 0.000 0.415 76 c N 3.161 121.856 118.600 0.159 0.000 2.415 76 c HA 0.855 5.425 4.570 0.000 0.000 0.369 76 c C 0.921 175.091 174.090 0.134 0.000 1.279 76 c CA -0.029 56.396 56.329 0.160 0.000 1.886 76 c CB -0.186 42.347 42.510 0.039 0.000 2.468 76 c HN 1.053 nan 8.230 nan 0.000 0.553 77 G N 5.167 114.078 108.800 0.184 0.000 2.340 77 G HA2 0.163 4.123 3.960 0.000 0.000 0.527 77 G HA3 0.163 4.123 3.960 0.000 0.000 0.527 77 G C -3.502 171.477 174.900 0.132 0.000 1.381 77 G CA -1.052 44.126 45.100 0.131 0.000 1.001 77 G HN 0.403 nan 8.290 nan 0.000 0.626 78 P HA 0.543 nan 4.420 nan 0.000 0.275 78 P C -0.161 177.189 177.300 0.084 0.000 1.228 78 P CA 0.258 63.401 63.100 0.071 0.000 0.786 78 P CB 1.367 33.097 31.700 0.050 0.000 0.927 79 A N 2.287 125.144 122.820 0.061 0.000 2.292 79 A HA 0.277 4.597 4.320 0.000 0.000 0.319 79 A C 0.763 178.373 177.584 0.043 0.000 1.206 79 A CA -0.415 51.656 52.037 0.056 0.000 0.835 79 A CB 0.319 19.335 19.000 0.026 0.000 1.164 79 A HN 0.584 nan 8.150 nan 0.000 0.505 80 E N 0.701 120.930 120.200 0.048 0.000 2.400 80 E HA 0.017 4.368 4.350 0.000 0.000 0.195 80 E C -0.165 176.450 176.600 0.025 0.000 1.012 80 E CA 0.697 57.118 56.400 0.036 0.000 0.875 80 E CB 0.126 29.851 29.700 0.041 0.000 0.859 80 E HN 0.877 nan 8.360 nan 0.000 0.498 81 N N -1.265 117.448 118.700 0.022 0.000 3.106 81 N HA 0.024 4.764 4.740 0.000 0.000 0.253 81 N C 0.088 175.598 175.510 -0.001 0.000 1.506 81 N CA -0.786 52.270 53.050 0.010 0.000 0.876 81 N CB 0.570 39.063 38.487 0.010 0.000 1.452 81 N HN -0.192 nan 8.380 nan 0.000 0.542 82 K N -1.114 119.281 120.400 -0.008 0.000 2.211 82 K HA 0.050 4.370 4.320 0.000 0.000 0.203 82 K C 0.648 177.229 176.600 -0.032 0.000 1.050 82 K CA 1.314 57.589 56.287 -0.019 0.000 0.945 82 K CB -0.610 31.879 32.500 -0.018 0.000 0.732 82 K HN 0.503 nan 8.250 nan 0.000 0.451 83 c N 1.632 120.215 118.600 -0.027 0.000 2.440 83 c HA -0.035 4.535 4.570 0.000 0.000 0.278 83 c C 2.643 176.700 174.090 -0.055 0.000 1.295 83 c CA 0.734 57.039 56.329 -0.040 0.000 1.738 83 c CB -0.784 41.710 42.510 -0.027 0.000 1.987 83 c HN 0.581 nan 8.230 nan 0.000 0.492 84 Q N 0.394 120.178 119.800 -0.026 0.000 2.170 84 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 84 Q C 2.084 177.983 176.000 -0.169 0.000 0.976 84 Q CA 1.268 57.049 55.803 -0.037 0.000 0.858 84 Q CB -0.128 28.649 28.738 0.065 0.000 0.907 84 Q HN 0.722 nan 8.270 nan 0.000 0.433 85 E N 0.213 120.349 120.200 -0.107 0.000 2.047 85 E HA -0.187 4.164 4.350 0.000 0.000 0.191 85 E C 1.910 178.420 176.600 -0.150 0.000 0.987 85 E CA 0.781 57.112 56.400 -0.115 0.000 0.799 85 E CB 0.013 29.676 29.700 -0.061 0.000 0.752 85 E HN 0.166 nan 8.360 nan 0.000 0.449 86 L N 0.966 122.117 121.223 -0.120 0.000 1.994 86 L HA -0.203 4.137 4.340 0.000 0.000 0.208 86 L C 2.356 179.142 176.870 -0.139 0.000 1.071 86 L CA 1.536 56.313 54.840 -0.106 0.000 0.745 86 L CB -0.859 41.152 42.059 -0.080 0.000 0.892 86 L HN 0.165 nan 8.230 nan 0.000 0.431 87 L N -1.754 119.352 121.223 -0.195 0.000 2.012 87 L HA -0.312 4.028 4.340 0.000 0.000 0.210 87 L C 2.787 179.452 176.870 -0.342 0.000 1.073 87 L CA 1.577 56.298 54.840 -0.197 0.000 0.748 87 L CB -1.054 40.927 42.059 -0.130 0.000 0.891 87 L HN 0.423 nan 8.230 nan 0.000 0.431 88 c N 0.367 118.475 118.600 -0.821 0.000 2.422 88 c HA -0.176 4.394 4.570 0.000 0.000 0.279 88 c C 2.993 176.911 174.090 -0.287 0.000 1.305 88 c CA 1.043 56.859 56.329 -0.854 0.000 1.757 88 c CB -0.630 41.360 42.510 -0.866 0.000 1.962 88 c HN 0.432 nan 8.230 nan 0.000 0.499 89 K N -0.433 119.849 120.400 -0.197 0.000 2.057 89 K HA -0.138 4.182 4.320 0.000 0.000 0.206 89 K C 2.097 178.677 176.600 -0.033 0.000 1.050 89 K CA 2.118 58.351 56.287 -0.090 0.000 0.935 89 K CB -0.324 32.133 32.500 -0.072 0.000 0.715 89 K HN 0.620 nan 8.250 nan 0.000 0.439 90 c N 1.520 120.124 118.600 0.007 0.000 2.436 90 c HA -0.090 4.480 4.570 0.000 0.000 0.277 90 c C 2.176 176.365 174.090 0.166 0.000 1.241 90 c CA 0.841 57.226 56.329 0.092 0.000 1.721 90 c CB -0.779 41.835 42.510 0.173 0.000 2.043 90 c HN 0.579 nan 8.230 nan 0.000 0.472 91 D N 0.084 120.591 120.400 0.179 0.000 2.117 91 D HA -0.178 4.463 4.640 0.000 0.000 0.197 91 D C 2.120 178.398 176.300 -0.036 0.000 0.987 91 D CA 1.173 55.238 54.000 0.110 0.000 0.829 91 D CB -0.745 40.138 40.800 0.138 0.000 0.961 91 D HN 0.634 nan 8.370 nan 0.000 0.460 92 Q N 0.597 120.364 119.800 -0.055 0.000 2.124 92 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 92 Q C 2.049 178.019 176.000 -0.051 0.000 0.977 92 Q CA 1.502 57.263 55.803 -0.070 0.000 0.850 92 Q CB 0.042 28.747 28.738 -0.054 0.000 0.901 92 Q HN 0.362 nan 8.270 nan 0.000 0.429 93 E N 0.238 120.422 120.200 -0.026 0.000 2.072 93 E HA -0.182 4.168 4.350 0.000 0.000 0.191 93 E C 2.019 178.592 176.600 -0.045 0.000 0.985 93 E CA 1.031 57.417 56.400 -0.023 0.000 0.801 93 E CB -0.215 29.484 29.700 -0.002 0.000 0.750 93 E HN 0.544 nan 8.360 nan 0.000 0.452 94 I N 0.259 120.795 120.570 -0.057 0.000 2.439 94 I HA -0.157 4.013 4.170 0.000 0.000 0.251 94 I C 2.240 178.238 176.117 -0.199 0.000 1.139 94 I CA 1.001 62.209 61.300 -0.153 0.000 1.438 94 I CB -0.121 37.680 38.000 -0.331 0.000 1.085 94 I HN 0.223 nan 8.210 nan 0.000 0.427 95 A N 1.110 123.828 122.820 -0.169 0.000 1.858 95 A HA -0.237 4.084 4.320 0.000 0.000 0.216 95 A C 1.997 179.516 177.584 -0.108 0.000 1.190 95 A CA 2.008 53.953 52.037 -0.154 0.000 0.617 95 A CB -0.805 18.119 19.000 -0.128 0.000 0.827 95 A HN 0.489 nan 8.150 nan 0.000 0.443 96 N N -0.238 118.416 118.700 -0.076 0.000 2.084 96 N HA -0.167 4.573 4.740 0.000 0.000 0.190 96 N C 1.875 177.350 175.510 -0.057 0.000 1.030 96 N CA 1.519 54.539 53.050 -0.050 0.000 0.849 96 N CB -1.154 37.312 38.487 -0.035 0.000 1.012 96 N HN 0.597 nan 8.380 nan 0.000 0.423 97 c N 0.889 119.447 118.600 -0.071 0.000 2.413 97 c HA -0.066 4.504 4.570 0.000 0.000 0.278 97 c C 2.656 176.695 174.090 -0.085 0.000 1.224 97 c CA 0.455 56.744 56.329 -0.067 0.000 1.732 97 c CB -1.183 41.288 42.510 -0.065 0.000 2.050 97 c HN 0.315 nan 8.230 nan 0.000 0.463 98 L N 1.646 122.776 121.223 -0.155 0.000 2.079 98 L HA -0.050 4.290 4.340 0.000 0.000 0.210 98 L C 2.835 179.652 176.870 -0.089 0.000 1.081 98 L CA 2.276 56.987 54.840 -0.214 0.000 0.752 98 L CB -1.377 40.401 42.059 -0.469 0.000 0.896 98 L HN 0.472 nan 8.230 nan 0.000 0.433 99 A N -1.446 121.336 122.820 -0.063 0.000 1.986 99 A HA -0.258 4.062 4.320 0.000 0.000 0.220 99 A C 2.050 179.639 177.584 0.009 0.000 1.171 99 A CA 1.635 53.666 52.037 -0.010 0.000 0.640 99 A CB -0.476 18.517 19.000 -0.012 0.000 0.811 99 A HN 0.620 nan 8.150 nan 0.000 0.451 100 Q N -0.028 119.770 119.800 -0.002 0.000 2.365 100 Q HA 0.059 4.399 4.340 0.000 0.000 0.203 100 Q C 0.309 176.323 176.000 0.024 0.000 0.929 100 Q CA 0.547 56.355 55.803 0.008 0.000 0.948 100 Q CB 0.032 28.767 28.738 -0.005 0.000 1.043 100 Q HN 0.789 nan 8.270 nan 0.000 0.505 101 T N -2.350 112.228 114.554 0.040 0.000 2.944 101 T HA 0.387 4.737 4.350 0.000 0.000 0.284 101 T C -0.003 174.758 174.700 0.101 0.000 1.010 101 T CA -0.995 61.146 62.100 0.068 0.000 1.025 101 T CB 2.099 71.010 68.868 0.073 0.000 1.079 101 T HN -0.176 nan 8.240 nan 0.000 0.516 102 E N 0.413 120.679 120.200 0.110 0.000 2.248 102 E HA 0.290 4.640 4.350 0.000 0.000 0.272 102 E C -1.471 175.245 176.600 0.193 0.000 1.008 102 E CA -0.548 55.929 56.400 0.130 0.000 0.856 102 E CB 1.630 31.387 29.700 0.095 0.000 1.120 102 E HN 0.753 nan 8.360 nan 0.000 0.397 103 Y N 1.431 121.770 120.300 0.065 0.000 2.330 103 Y HA 0.237 4.788 4.550 0.000 0.000 0.336 103 Y C -0.362 175.608 175.900 0.117 0.000 1.036 103 Y CA -0.293 57.862 58.100 0.091 0.000 1.125 103 Y CB 0.884 39.358 38.460 0.023 0.000 1.194 103 Y HN 0.378 nan 8.280 nan 0.000 0.469 104 N N 6.483 125.082 118.700 -0.167 0.000 2.558 104 N HA 0.133 4.873 4.740 0.000 0.000 0.242 104 N C 0.376 175.667 175.510 -0.365 0.000 0.979 104 N CA -0.434 52.498 53.050 -0.197 0.000 0.931 104 N CB 1.335 39.696 38.487 -0.210 0.000 1.122 104 N HN 0.652 nan 8.380 nan 0.000 0.508 105 L N 4.260 125.388 121.223 -0.158 0.000 2.127 105 L HA -0.209 4.131 4.340 0.000 0.000 0.211 105 L C 2.231 178.983 176.870 -0.196 0.000 1.089 105 L CA 1.794 56.592 54.840 -0.070 0.000 0.757 105 L CB -0.263 41.825 42.059 0.049 0.000 0.899 105 L HN 0.537 nan 8.230 nan 0.000 0.434 106 K N -2.136 118.079 120.400 -0.309 0.000 2.442 106 K HA -0.215 4.105 4.320 0.000 0.000 0.199 106 K C 1.250 177.676 176.600 -0.291 0.000 1.044 106 K CA 1.822 57.914 56.287 -0.325 0.000 0.941 106 K CB -0.560 31.668 32.500 -0.454 0.000 0.759 106 K HN 0.483 nan 8.250 nan 0.000 0.472 107 Y N 0.572 120.626 120.300 -0.410 0.000 2.467 107 Y HA 0.180 4.730 4.550 0.000 0.000 0.250 107 Y C 0.408 175.870 175.900 -0.729 0.000 1.155 107 Y CA -1.367 56.344 58.100 -0.649 0.000 1.249 107 Y CB 0.713 38.508 38.460 -1.109 0.000 1.146 107 Y HN -0.007 nan 8.280 nan 0.000 0.524 108 L N 0.952 121.940 121.223 -0.392 0.000 2.418 108 L HA 0.102 4.442 4.340 0.000 0.000 0.274 108 L C -0.174 176.612 176.870 -0.141 0.000 1.135 108 L CA 0.305 54.954 54.840 -0.319 0.000 0.870 108 L CB -1.023 40.883 42.059 -0.255 0.000 1.154 108 L HN 0.392 nan 8.230 nan 0.000 0.462 109 F N 2.966 122.966 119.950 0.083 0.000 3.058 109 F HA -0.318 4.209 4.527 -0.000 0.000 0.295 109 F C 0.038 175.882 175.800 0.073 0.000 0.875 109 F CA 0.133 58.178 58.000 0.076 0.000 1.150 109 F CB -2.087 36.948 39.000 0.058 0.000 1.175 109 F HN 0.513 nan 8.300 nan 0.000 0.599 110 Y N 3.173 123.517 120.300 0.074 0.000 2.544 110 Y HA 0.256 4.806 4.550 0.000 0.000 0.330 110 Y C -1.771 174.144 175.900 0.025 0.000 1.136 110 Y CA -1.824 56.288 58.100 0.020 0.000 1.417 110 Y CB 0.600 39.012 38.460 -0.080 0.000 1.229 110 Y HN -0.192 nan 8.280 nan 0.000 0.532 111 P HA -0.047 nan 4.420 nan 0.000 0.265 111 P C -0.249 176.973 177.300 -0.131 0.000 1.222 111 P CA 0.138 63.139 63.100 -0.166 0.000 0.767 111 P CB 0.625 32.229 31.700 -0.160 0.000 0.801 112 Q N 2.699 122.490 119.800 -0.014 0.000 2.368 112 Q HA -0.216 4.124 4.340 0.000 0.000 0.210 112 Q C 1.383 177.409 176.000 0.042 0.000 0.982 112 Q CA 1.171 56.953 55.803 -0.035 0.000 0.884 112 Q CB -0.733 28.002 28.738 -0.006 0.000 0.933 112 Q HN 0.383 nan 8.270 nan 0.000 0.460 113 F N 1.535 121.453 119.950 -0.053 0.000 2.216 113 F HA -0.032 4.495 4.527 0.000 0.000 0.300 113 F C 1.318 177.097 175.800 -0.035 0.000 1.085 113 F CA 1.025 59.008 58.000 -0.028 0.000 1.326 113 F CB 0.011 38.978 39.000 -0.055 0.000 1.027 113 F HN 0.065 nan 8.300 nan 0.000 0.497 114 L N -0.244 120.761 121.223 -0.364 0.000 2.591 114 L HA 0.037 4.377 4.340 0.000 0.000 0.228 114 L C 0.282 177.068 176.870 -0.140 0.000 1.133 114 L CA -0.345 54.257 54.840 -0.397 0.000 0.880 114 L CB -0.676 41.161 42.059 -0.371 0.000 1.033 114 L HN 0.067 nan 8.230 nan 0.000 0.450 115 c N 0.633 119.165 118.600 -0.112 0.000 2.369 115 c HA 0.289 4.859 4.570 0.000 0.000 0.358 115 c C 0.766 174.832 174.090 -0.039 0.000 1.274 115 c CA -1.173 55.084 56.329 -0.119 0.000 1.935 115 c CB 0.563 42.858 42.510 -0.359 0.000 2.431 115 c HN 0.319 nan 8.230 nan 0.000 0.545 116 E N 3.398 123.586 120.200 -0.020 0.000 2.422 116 E HA 0.074 4.424 4.350 0.000 0.000 0.260 116 E C -1.708 174.991 176.600 0.165 0.000 1.108 116 E CA -0.596 55.826 56.400 0.036 0.000 0.943 116 E CB 0.166 29.873 29.700 0.012 0.000 0.961 116 E HN 0.416 nan 8.360 nan 0.000 0.443 117 P HA -0.059 nan 4.420 nan 0.000 0.217 117 P C -0.621 176.712 177.300 0.056 0.000 1.151 117 P CA 1.097 64.216 63.100 0.032 0.000 0.828 117 P CB 0.354 32.048 31.700 -0.009 0.000 0.788 118 D N -1.451 118.992 120.400 0.072 0.000 2.294 118 D HA 0.413 5.053 4.640 0.000 0.000 0.250 118 D C -0.164 176.216 176.300 0.133 0.000 1.058 118 D CA 0.043 54.094 54.000 0.086 0.000 0.950 118 D CB 0.741 41.575 40.800 0.058 0.000 1.158 118 D HN -0.154 nan 8.370 nan 0.000 0.453 119 S N 0.334 116.131 115.700 0.162 0.000 2.570 119 S HA 0.650 5.120 4.470 0.000 0.000 0.286 119 S C -2.465 172.227 174.600 0.153 0.000 1.099 119 S CA -1.177 57.161 58.200 0.229 0.000 0.913 119 S CB 1.621 65.066 63.200 0.408 0.000 1.085 119 S HN 0.270 nan 8.310 nan 0.000 0.480 120 P HA 0.201 nan 4.420 nan 0.000 0.270 120 P C -0.494 176.907 177.300 0.170 0.000 1.223 120 P CA -0.580 62.555 63.100 0.058 0.000 0.785 120 P CB 0.326 31.990 31.700 -0.060 0.000 0.923 121 K N 0.699 121.183 120.400 0.141 0.000 2.276 121 K HA 0.256 4.576 4.320 0.000 0.000 0.259 121 K C -0.766 175.952 176.600 0.198 0.000 1.001 121 K CA -0.481 55.891 56.287 0.142 0.000 0.927 121 K CB 0.057 32.609 32.500 0.087 0.000 0.969 121 K HN 0.273 nan 8.250 nan 0.000 0.490 122 c N 2.592 121.272 118.600 0.134 0.000 2.466 122 c HA 0.244 4.814 4.570 0.000 0.000 0.379 122 c C 0.218 174.350 174.090 0.070 0.000 1.251 122 c CA -0.627 55.762 56.329 0.101 0.000 2.263 122 c CB 0.186 42.705 42.510 0.015 0.000 2.511 122 c HN 0.832 nan 8.230 nan 0.000 0.573 123 D N 0.000 120.436 120.400 0.060 0.000 6.856 123 D HA 0.000 4.640 4.640 0.000 0.000 0.175 123 D CA 0.000 54.019 54.000 0.031 0.000 0.868 123 D CB 0.000 40.813 40.800 0.021 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683