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 1fpo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDYFTLFGLP ARYQLDTQAL SLRFQDLQRQ YHPDKFASGS QAEQLAAVQQ DATA SEQUENCE SATINQAWQT LRHPLMRAEY LLSLHGFDLA SEQHTVRDTA FLMEQLELRE DATA SEQUENCE ELDEIEQAKD EARLESFIKR VKKMFDTRHQ LMVEQLDNET WDAAADTCRK DATA SEQUENCE LRFLDKLRSS AEQLEEKLLD F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.506 176.300 0.344 0.000 1.140 1 M CA 0.000 55.427 55.300 0.212 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 D N 0.724 121.258 120.400 0.224 0.000 2.221 2 D HA -0.130 4.427 4.640 -0.137 0.000 0.204 2 D C 1.327 177.834 176.300 0.346 0.000 0.982 2 D CA 1.624 55.764 54.000 0.233 0.000 0.857 2 D CB -0.274 40.620 40.800 0.156 0.000 0.934 2 D HN 0.621 nan 8.370 nan 0.000 0.475 3 Y N -0.588 119.809 120.300 0.161 0.000 2.165 3 Y HA -0.261 4.207 4.550 -0.138 0.000 0.286 3 Y C 2.224 178.199 175.900 0.125 0.000 1.155 3 Y CA 0.394 58.490 58.100 -0.007 0.000 1.164 3 Y CB -0.301 37.848 38.460 -0.518 0.000 0.978 3 Y HN -0.014 nan 8.280 nan 0.000 0.513 4 F N -0.117 120.107 119.950 0.456 0.000 2.113 4 F HA -0.231 4.213 4.527 -0.138 0.000 0.297 4 F C 2.521 178.498 175.800 0.295 0.000 1.103 4 F CA 1.609 59.819 58.000 0.351 0.000 1.248 4 F CB -0.919 38.247 39.000 0.277 0.000 0.999 4 F HN -0.110 nan 8.300 nan 0.000 0.475 5 T N 0.988 115.798 114.554 0.426 0.000 2.720 5 T HA -0.242 4.026 4.350 -0.137 0.000 0.268 5 T C 1.929 176.750 174.700 0.201 0.000 1.037 5 T CA 1.390 63.650 62.100 0.267 0.000 1.144 5 T CB -0.641 68.346 68.868 0.200 0.000 0.864 5 T HN 0.119 nan 8.240 nan 0.000 0.444 6 L N 0.546 121.875 121.223 0.178 0.000 2.043 6 L HA -0.039 4.218 4.340 -0.137 0.000 0.212 6 L C 1.499 178.297 176.870 -0.119 0.000 1.075 6 L CA 1.811 56.648 54.840 -0.006 0.000 0.752 6 L CB -0.750 41.256 42.059 -0.089 0.000 0.891 6 L HN 0.239 nan 8.230 nan 0.000 0.432 7 F N 0.189 120.230 119.950 0.152 0.000 2.732 7 F HA 0.366 4.811 4.527 -0.137 0.000 0.303 7 F C 1.741 177.630 175.800 0.148 0.000 1.110 7 F CA 0.357 58.447 58.000 0.149 0.000 1.355 7 F CB -0.501 38.594 39.000 0.158 0.000 1.081 7 F HN 0.209 nan 8.300 nan 0.000 0.565 8 G N 1.485 110.443 108.800 0.263 0.000 2.249 8 G HA2 -0.299 3.579 3.960 -0.137 0.000 0.273 8 G HA3 -0.299 3.579 3.960 -0.137 0.000 0.273 8 G C -0.111 174.924 174.900 0.224 0.000 1.036 8 G CA 0.019 45.242 45.100 0.204 0.000 0.824 8 G HN 0.334 nan 8.290 nan 0.000 0.504 9 L N 0.474 121.878 121.223 0.301 0.000 2.330 9 L HA 0.630 4.888 4.340 -0.137 0.000 0.271 9 L C -1.552 175.452 176.870 0.224 0.000 1.013 9 L CA -2.492 52.515 54.840 0.278 0.000 0.816 9 L CB 1.996 44.278 42.059 0.371 0.000 1.287 9 L HN -0.025 nan 8.230 nan 0.000 0.435 10 P HA 0.155 nan 4.420 nan 0.000 0.277 10 P C -1.031 176.075 177.300 -0.323 0.000 1.240 10 P CA -0.560 62.520 63.100 -0.034 0.000 0.798 10 P CB 1.249 32.941 31.700 -0.014 0.000 0.979 11 A N 3.920 126.438 122.820 -0.502 0.000 2.797 11 A HA 0.272 4.510 4.320 -0.137 0.000 0.296 11 A C 0.412 177.648 177.584 -0.581 0.000 1.580 11 A CA -0.081 51.281 52.037 -1.125 0.000 1.277 11 A CB -0.795 17.849 19.000 -0.593 0.000 1.101 11 A HN 0.471 nan 8.150 nan 0.000 0.562 12 R N 0.039 120.237 120.500 -0.504 0.000 2.764 12 R HA 0.286 4.544 4.340 -0.137 0.000 0.270 12 R C -0.007 176.351 176.300 0.098 0.000 1.014 12 R CA -0.781 55.279 56.100 -0.066 0.000 0.904 12 R CB 0.768 31.067 30.300 -0.002 0.000 1.236 12 R HN 0.539 nan 8.270 nan 0.000 0.466 13 Y N 1.056 121.420 120.300 0.107 0.000 2.263 13 Y HA -0.002 4.466 4.550 -0.136 0.000 0.292 13 Y C 0.886 176.861 175.900 0.125 0.000 1.130 13 Y CA 1.301 59.495 58.100 0.155 0.000 1.179 13 Y CB 0.465 39.002 38.460 0.128 0.000 0.998 13 Y HN 0.447 nan 8.280 nan 0.000 0.532 14 Q N 1.921 121.810 119.800 0.148 0.000 2.297 14 Q HA 0.401 4.658 4.340 -0.137 0.000 0.267 14 Q C -1.484 174.516 176.000 0.000 0.000 1.006 14 Q CA -0.199 55.642 55.803 0.063 0.000 0.896 14 Q CB 0.504 29.311 28.738 0.116 0.000 1.186 14 Q HN 0.466 nan 8.270 nan 0.000 0.392 15 L N 1.070 122.268 121.223 -0.042 0.000 2.775 15 L HA 0.508 4.766 4.340 -0.137 0.000 0.263 15 L C -1.285 175.577 176.870 -0.013 0.000 1.017 15 L CA -0.954 53.882 54.840 -0.008 0.000 0.891 15 L CB 1.498 43.557 42.059 -0.001 0.000 1.482 15 L HN 0.385 nan 8.230 nan 0.000 0.410 16 D N 0.833 121.243 120.400 0.017 0.000 2.441 16 D HA 0.212 4.769 4.640 -0.137 0.000 0.221 16 D C 1.050 177.365 176.300 0.024 0.000 1.156 16 D CA 0.558 54.573 54.000 0.025 0.000 0.896 16 D CB 1.480 42.308 40.800 0.047 0.000 1.028 16 D HN 0.875 nan 8.370 nan 0.000 0.509 17 T N 0.875 115.429 114.554 -0.000 0.000 2.929 17 T HA -0.215 4.052 4.350 -0.137 0.000 0.271 17 T C 1.458 176.218 174.700 0.100 0.000 1.085 17 T CA 0.856 62.959 62.100 0.005 0.000 1.125 17 T CB 0.144 68.986 68.868 -0.043 0.000 0.874 17 T HN 0.280 nan 8.240 nan 0.000 0.494 18 Q N 1.606 121.456 119.800 0.082 0.000 2.049 18 Q HA 0.098 4.355 4.340 -0.137 0.000 0.198 18 Q C 2.559 178.626 176.000 0.111 0.000 0.971 18 Q CA 1.935 57.796 55.803 0.097 0.000 0.833 18 Q CB -0.755 28.024 28.738 0.067 0.000 0.896 18 Q HN 0.645 nan 8.270 nan 0.000 0.434 19 A N 0.803 123.682 122.820 0.100 0.000 2.015 19 A HA -0.118 4.119 4.320 -0.137 0.000 0.219 19 A C 2.059 179.738 177.584 0.158 0.000 1.163 19 A CA 1.091 53.195 52.037 0.112 0.000 0.646 19 A CB -0.549 18.510 19.000 0.098 0.000 0.806 19 A HN 0.405 nan 8.150 nan 0.000 0.448 20 L N -0.225 121.096 121.223 0.162 0.000 2.093 20 L HA -0.071 4.187 4.340 -0.137 0.000 0.208 20 L C 2.429 179.501 176.870 0.337 0.000 1.085 20 L CA 2.409 57.367 54.840 0.197 0.000 0.755 20 L CB -0.526 41.582 42.059 0.082 0.000 0.904 20 L HN 0.264 nan 8.230 nan 0.000 0.435 21 S N -0.492 115.392 115.700 0.307 0.000 2.368 21 S HA -0.065 4.323 4.470 -0.137 0.000 0.224 21 S C 1.837 176.486 174.600 0.081 0.000 1.029 21 S CA 1.088 59.357 58.200 0.116 0.000 0.988 21 S CB -0.320 62.976 63.200 0.161 0.000 0.838 21 S HN 0.323 nan 8.310 nan 0.000 0.462 22 L N 1.502 122.788 121.223 0.106 0.000 2.131 22 L HA -0.001 4.257 4.340 -0.137 0.000 0.210 22 L C 2.376 179.295 176.870 0.082 0.000 1.092 22 L CA 1.578 56.459 54.840 0.068 0.000 0.759 22 L CB -1.028 41.071 42.059 0.066 0.000 0.903 22 L HN 0.325 nan 8.230 nan 0.000 0.435 23 R N -1.404 119.205 120.500 0.182 0.000 2.093 23 R HA -0.135 4.123 4.340 -0.137 0.000 0.224 23 R C 2.196 178.642 176.300 0.244 0.000 1.101 23 R CA 0.822 57.055 56.100 0.222 0.000 0.979 23 R CB -0.377 30.144 30.300 0.369 0.000 0.877 23 R HN 0.162 nan 8.270 nan 0.000 0.441 24 F N 2.442 122.522 119.950 0.217 0.000 2.102 24 F HA -0.189 4.256 4.527 -0.136 0.000 0.298 24 F C 2.036 177.773 175.800 -0.105 0.000 1.105 24 F CA 1.601 59.671 58.000 0.116 0.000 1.239 24 F CB -0.217 38.596 39.000 -0.312 0.000 0.991 24 F HN -0.080 nan 8.300 nan 0.000 0.474 25 Q N -0.360 119.217 119.800 -0.372 0.000 2.119 25 Q HA -0.209 4.048 4.340 -0.137 0.000 0.201 25 Q C 1.928 177.756 176.000 -0.287 0.000 0.972 25 Q CA 1.550 57.087 55.803 -0.442 0.000 0.847 25 Q CB -0.407 28.196 28.738 -0.225 0.000 0.903 25 Q HN 0.441 nan 8.270 nan 0.000 0.433 26 D N 0.796 121.097 120.400 -0.164 0.000 2.097 26 D HA -0.152 4.406 4.640 -0.137 0.000 0.195 26 D C 1.780 177.976 176.300 -0.173 0.000 0.989 26 D CA 1.122 55.045 54.000 -0.129 0.000 0.827 26 D CB -0.112 40.648 40.800 -0.066 0.000 0.966 26 D HN 0.157 nan 8.370 nan 0.000 0.456 27 L N 0.031 121.148 121.223 -0.178 0.000 2.046 27 L HA -0.158 4.099 4.340 -0.137 0.000 0.208 27 L C 2.783 179.532 176.870 -0.202 0.000 1.077 27 L CA 1.175 55.908 54.840 -0.177 0.000 0.747 27 L CB -0.516 41.468 42.059 -0.126 0.000 0.896 27 L HN 0.173 nan 8.230 nan 0.000 0.432 28 Q N 0.089 119.707 119.800 -0.303 0.000 2.135 28 Q HA -0.230 4.028 4.340 -0.137 0.000 0.204 28 Q C 2.364 178.277 176.000 -0.145 0.000 0.981 28 Q CA 1.495 57.133 55.803 -0.275 0.000 0.856 28 Q CB 0.077 28.445 28.738 -0.617 0.000 0.902 28 Q HN 0.403 nan 8.270 nan 0.000 0.425 29 R N -0.305 120.092 120.500 -0.171 0.000 2.120 29 R HA -0.137 4.121 4.340 -0.137 0.000 0.234 29 R C 2.197 178.422 176.300 -0.125 0.000 1.123 29 R CA 1.157 57.197 56.100 -0.101 0.000 0.975 29 R CB -0.074 30.148 30.300 -0.130 0.000 0.866 29 R HN 0.354 nan 8.270 nan 0.000 0.446 30 Q N -0.343 119.285 119.800 -0.286 0.000 2.226 30 Q HA -0.146 4.112 4.340 -0.137 0.000 0.204 30 Q C 0.748 176.495 176.000 -0.421 0.000 0.975 30 Q CA 1.439 56.965 55.803 -0.461 0.000 0.866 30 Q CB -0.023 28.248 28.738 -0.777 0.000 0.915 30 Q HN 0.504 nan 8.270 nan 0.000 0.440 31 Y N -1.361 119.025 120.300 0.143 0.000 2.636 31 Y HA 0.199 4.667 4.550 -0.137 0.000 0.260 31 Y C 0.237 176.275 175.900 0.230 0.000 1.177 31 Y CA -1.073 57.158 58.100 0.217 0.000 1.209 31 Y CB -0.546 37.932 38.460 0.030 0.000 1.166 31 Y HN 0.137 nan 8.280 nan 0.000 0.531 32 H N 3.975 123.149 119.070 0.173 0.000 3.034 32 H HA 0.007 4.481 4.556 -0.137 0.000 0.324 32 H C -1.282 174.169 175.328 0.205 0.000 1.015 32 H CA -1.043 55.072 56.048 0.111 0.000 1.429 32 H CB 1.156 30.924 29.762 0.011 0.000 1.429 32 H HN -0.002 nan 8.280 nan 0.000 0.585 33 P HA -0.223 nan 4.420 nan 0.000 0.217 33 P C 0.659 178.133 177.300 0.290 0.000 1.148 33 P CA 1.360 64.579 63.100 0.198 0.000 0.828 33 P CB 0.390 32.097 31.700 0.011 0.000 0.783 34 D N 0.394 121.041 120.400 0.411 0.000 2.182 34 D HA -0.128 4.430 4.640 -0.137 0.000 0.201 34 D C 1.843 178.175 176.300 0.053 0.000 0.986 34 D CA 1.068 55.196 54.000 0.213 0.000 0.847 34 D CB -0.478 40.412 40.800 0.151 0.000 0.942 34 D HN 0.313 nan 8.370 nan 0.000 0.467 35 K N -0.610 119.787 120.400 -0.004 0.000 2.362 35 K HA -0.048 4.190 4.320 -0.137 0.000 0.200 35 K C 0.537 176.753 176.600 -0.640 0.000 1.046 35 K CA 0.633 56.693 56.287 -0.378 0.000 0.952 35 K CB 0.062 32.216 32.500 -0.575 0.000 0.753 35 K HN 0.221 nan 8.250 nan 0.000 0.466 36 F N -1.299 118.679 119.950 0.047 0.000 2.775 36 F HA 0.317 4.762 4.527 -0.137 0.000 0.313 36 F C 1.488 177.304 175.800 0.028 0.000 1.121 36 F CA -0.517 57.505 58.000 0.035 0.000 1.206 36 F CB 0.202 39.228 39.000 0.043 0.000 1.052 36 F HN -0.153 nan 8.300 nan 0.000 0.524 37 A N -0.352 122.551 122.820 0.139 0.000 1.940 37 A HA -0.209 4.029 4.320 -0.137 0.000 0.219 37 A C 2.316 179.942 177.584 0.071 0.000 1.176 37 A CA 2.272 54.367 52.037 0.096 0.000 0.631 37 A CB -0.652 18.386 19.000 0.063 0.000 0.814 37 A HN 0.285 nan 8.150 nan 0.000 0.446 38 S N -0.974 114.757 115.700 0.052 0.000 2.575 38 S HA 0.349 4.736 4.470 -0.137 0.000 0.215 38 S C 0.975 175.608 174.600 0.054 0.000 0.966 38 S CA 0.446 58.669 58.200 0.038 0.000 0.911 38 S CB -0.594 62.613 63.200 0.012 0.000 0.780 38 S HN 0.729 nan 8.310 nan 0.000 0.514 39 G N 0.990 109.848 108.800 0.096 0.000 2.522 39 G HA2 0.471 4.349 3.960 -0.137 0.000 0.304 39 G HA3 0.471 4.349 3.960 -0.137 0.000 0.304 39 G C 0.095 175.044 174.900 0.082 0.000 1.210 39 G CA -0.132 45.034 45.100 0.111 0.000 0.960 39 G HN 0.501 nan 8.290 nan 0.000 0.497 40 S N -1.276 114.464 115.700 0.067 0.000 2.617 40 S HA 0.020 4.408 4.470 -0.137 0.000 0.255 40 S C 1.561 176.180 174.600 0.033 0.000 1.318 40 S CA 0.644 58.869 58.200 0.041 0.000 0.978 40 S CB 0.815 64.033 63.200 0.031 0.000 0.961 40 S HN 0.864 nan 8.310 nan 0.000 0.582 41 Q N 0.287 120.097 119.800 0.017 0.000 2.123 41 Q HA 0.054 4.312 4.340 -0.137 0.000 0.199 41 Q C 2.092 178.085 176.000 -0.012 0.000 0.966 41 Q CA 1.108 56.914 55.803 0.004 0.000 0.845 41 Q CB -0.733 28.005 28.738 0.001 0.000 0.907 41 Q HN 0.815 nan 8.270 nan 0.000 0.439 42 A N 1.425 124.239 122.820 -0.010 0.000 1.933 42 A HA -0.206 4.032 4.320 -0.137 0.000 0.218 42 A C 1.901 179.458 177.584 -0.044 0.000 1.175 42 A CA 1.531 53.553 52.037 -0.024 0.000 0.628 42 A CB -0.426 18.566 19.000 -0.014 0.000 0.814 42 A HN 0.539 nan 8.150 nan 0.000 0.444 43 E N -0.399 119.786 120.200 -0.024 0.000 2.047 43 E HA -0.212 4.055 4.350 -0.137 0.000 0.191 43 E C 2.297 178.800 176.600 -0.162 0.000 0.987 43 E CA 1.336 57.708 56.400 -0.048 0.000 0.799 43 E CB -0.223 29.522 29.700 0.075 0.000 0.752 43 E HN 0.725 nan 8.360 nan 0.000 0.449 44 Q N 0.342 120.098 119.800 -0.073 0.000 2.170 44 Q HA -0.175 4.083 4.340 -0.137 0.000 0.203 44 Q C 2.302 178.218 176.000 -0.139 0.000 0.976 44 Q CA 0.859 56.608 55.803 -0.090 0.000 0.858 44 Q CB -0.101 28.640 28.738 0.006 0.000 0.907 44 Q HN 0.180 nan 8.270 nan 0.000 0.433 45 L N 0.619 121.777 121.223 -0.108 0.000 2.005 45 L HA -0.062 4.195 4.340 -0.137 0.000 0.207 45 L C 2.209 178.990 176.870 -0.149 0.000 1.072 45 L CA 2.109 56.887 54.840 -0.103 0.000 0.744 45 L CB -0.929 41.088 42.059 -0.070 0.000 0.895 45 L HN 0.093 nan 8.230 nan 0.000 0.433 46 A N -0.187 122.533 122.820 -0.168 0.000 1.948 46 A HA -0.195 4.043 4.320 -0.137 0.000 0.220 46 A C 2.453 179.863 177.584 -0.291 0.000 1.177 46 A CA 2.180 54.100 52.037 -0.194 0.000 0.636 46 A CB -1.302 17.599 19.000 -0.165 0.000 0.815 46 A HN 0.644 nan 8.150 nan 0.000 0.449 47 A N -0.781 121.795 122.820 -0.407 0.000 1.933 47 A HA 0.036 4.274 4.320 -0.137 0.000 0.218 47 A C 2.232 179.642 177.584 -0.290 0.000 1.175 47 A CA 1.701 53.451 52.037 -0.478 0.000 0.628 47 A CB -0.839 17.649 19.000 -0.854 0.000 0.814 47 A HN 0.389 nan 8.150 nan 0.000 0.444 48 V N 0.153 119.939 119.914 -0.213 0.000 2.295 48 V HA -0.328 3.710 4.120 -0.137 0.000 0.246 48 V C 2.664 178.666 176.094 -0.153 0.000 1.049 48 V CA 2.297 64.514 62.300 -0.138 0.000 1.024 48 V CB -0.955 30.809 31.823 -0.097 0.000 0.648 48 V HN 0.667 nan 8.190 nan 0.000 0.447 49 Q N -0.500 119.198 119.800 -0.169 0.000 2.084 49 Q HA -0.270 3.988 4.340 -0.137 0.000 0.202 49 Q C 2.326 178.195 176.000 -0.218 0.000 0.978 49 Q CA 1.725 57.436 55.803 -0.154 0.000 0.844 49 Q CB -0.254 28.404 28.738 -0.133 0.000 0.898 49 Q HN 0.679 nan 8.270 nan 0.000 0.426 50 Q N -0.006 119.574 119.800 -0.367 0.000 2.119 50 Q HA -0.126 4.132 4.340 -0.137 0.000 0.201 50 Q C 2.263 177.924 176.000 -0.565 0.000 0.972 50 Q CA 1.229 56.675 55.803 -0.595 0.000 0.847 50 Q CB -0.103 27.966 28.738 -1.115 0.000 0.903 50 Q HN 0.208 nan 8.270 nan 0.000 0.433 51 S N 0.209 115.664 115.700 -0.410 0.000 2.368 51 S HA -0.150 4.238 4.470 -0.137 0.000 0.225 51 S C 1.985 176.552 174.600 -0.055 0.000 1.030 51 S CA 1.048 59.163 58.200 -0.141 0.000 0.999 51 S CB -0.145 63.027 63.200 -0.047 0.000 0.844 51 S HN 0.464 nan 8.310 nan 0.000 0.459 52 A N 0.460 123.234 122.820 -0.077 0.000 1.902 52 A HA -0.078 4.160 4.320 -0.137 0.000 0.217 52 A C 2.360 179.935 177.584 -0.016 0.000 1.181 52 A CA 2.294 54.315 52.037 -0.027 0.000 0.623 52 A CB -1.549 17.427 19.000 -0.040 0.000 0.818 52 A HN 0.563 nan 8.150 nan 0.000 0.443 53 T N 0.548 115.069 114.554 -0.055 0.000 2.708 53 T HA -0.118 4.150 4.350 -0.137 0.000 0.266 53 T C 1.801 176.487 174.700 -0.023 0.000 1.037 53 T CA 1.493 63.574 62.100 -0.032 0.000 1.146 53 T CB -0.316 68.522 68.868 -0.050 0.000 0.865 53 T HN 0.315 nan 8.240 nan 0.000 0.435 54 I N 2.229 122.804 120.570 0.008 0.000 2.264 54 I HA -0.158 3.930 4.170 -0.137 0.000 0.248 54 I C 2.197 178.494 176.117 0.300 0.000 1.111 54 I CA 1.298 62.677 61.300 0.132 0.000 1.382 54 I CB -1.230 36.872 38.000 0.170 0.000 1.060 54 I HN 0.371 nan 8.210 nan 0.000 0.418 55 N N 0.172 119.031 118.700 0.264 0.000 2.216 55 N HA -0.180 4.478 4.740 -0.137 0.000 0.183 55 N C 1.840 177.405 175.510 0.091 0.000 1.017 55 N CA 0.743 53.967 53.050 0.289 0.000 0.861 55 N CB -0.007 38.622 38.487 0.236 0.000 0.986 55 N HN 0.414 nan 8.380 nan 0.000 0.428 56 Q N 1.239 121.025 119.800 -0.023 0.000 2.079 56 Q HA 0.001 4.259 4.340 -0.137 0.000 0.200 56 Q C 1.933 177.673 176.000 -0.432 0.000 0.974 56 Q CA 1.057 56.777 55.803 -0.139 0.000 0.840 56 Q CB -0.220 28.481 28.738 -0.062 0.000 0.898 56 Q HN 0.316 nan 8.270 nan 0.000 0.430 57 A N 0.697 123.127 122.820 -0.651 0.000 1.898 57 A HA -0.170 4.068 4.320 -0.137 0.000 0.216 57 A C 1.898 179.209 177.584 -0.455 0.000 1.181 57 A CA 1.296 52.648 52.037 -1.142 0.000 0.620 57 A CB -1.305 17.297 19.000 -0.665 0.000 0.819 57 A HN 0.726 nan 8.150 nan 0.000 0.442 58 W N 0.562 121.682 121.300 -0.301 0.000 2.355 58 W HA -0.189 4.390 4.660 -0.135 0.000 0.309 58 W C 1.753 177.985 176.519 -0.479 0.000 1.206 58 W CA 1.922 58.986 57.345 -0.470 0.000 1.284 58 W CB -0.358 28.658 29.460 -0.740 0.000 1.145 58 W HN 0.358 nan 8.180 nan 0.000 0.502 59 Q N 0.408 119.871 119.800 -0.562 0.000 2.084 59 Q HA -0.147 4.111 4.340 -0.137 0.000 0.202 59 Q C 2.170 177.895 176.000 -0.457 0.000 0.978 59 Q CA 2.557 58.021 55.803 -0.565 0.000 0.844 59 Q CB -1.227 27.360 28.738 -0.252 0.000 0.898 59 Q HN 0.271 nan 8.270 nan 0.000 0.426 60 T N 1.760 116.079 114.554 -0.393 0.000 2.708 60 T HA -0.058 4.210 4.350 -0.137 0.000 0.266 60 T C 2.015 176.524 174.700 -0.319 0.000 1.037 60 T CA 0.871 62.792 62.100 -0.299 0.000 1.146 60 T CB -0.158 68.550 68.868 -0.266 0.000 0.865 60 T HN 0.172 nan 8.240 nan 0.000 0.435 61 L N 0.952 121.896 121.223 -0.466 0.000 2.240 61 L HA -0.002 4.256 4.340 -0.137 0.000 0.211 61 L C 2.710 179.305 176.870 -0.458 0.000 1.106 61 L CA 0.905 55.479 54.840 -0.442 0.000 0.793 61 L CB -0.399 41.333 42.059 -0.545 0.000 0.927 61 L HN 0.278 nan 8.230 nan 0.000 0.446 62 R N -1.092 119.002 120.500 -0.676 0.000 2.090 62 R HA -0.087 4.171 4.340 -0.137 0.000 0.228 62 R C 1.378 177.441 176.300 -0.395 0.000 1.110 62 R CA 0.864 56.534 56.100 -0.717 0.000 0.973 62 R CB -0.970 28.529 30.300 -1.334 0.000 0.869 62 R HN 0.157 nan 8.270 nan 0.000 0.440 63 H N 2.212 121.053 119.070 -0.383 0.000 2.878 63 H HA 0.143 4.615 4.556 -0.139 0.000 0.290 63 H C -1.777 173.486 175.328 -0.108 0.000 1.065 63 H CA -2.289 53.632 56.048 -0.211 0.000 1.477 63 H CB 1.447 31.101 29.762 -0.181 0.000 1.484 63 H HN -0.068 nan 8.280 nan 0.000 0.504 64 P HA -0.213 nan 4.420 nan 0.000 0.215 64 P C 1.814 179.309 177.300 0.326 0.000 1.163 64 P CA 1.360 64.553 63.100 0.155 0.000 0.894 64 P CB 0.314 32.099 31.700 0.142 0.000 0.791 65 L N -2.425 119.043 121.223 0.408 0.000 2.072 65 L HA -0.112 4.145 4.340 -0.137 0.000 0.205 65 L C 2.570 179.568 176.870 0.213 0.000 1.079 65 L CA 1.425 56.449 54.840 0.306 0.000 0.752 65 L CB -0.714 41.538 42.059 0.321 0.000 0.906 65 L HN 0.015 nan 8.230 nan 0.000 0.436 66 M N -0.767 118.930 119.600 0.163 0.000 2.159 66 M HA -0.213 4.185 4.480 -0.137 0.000 0.263 66 M C 2.472 178.841 176.300 0.115 0.000 1.063 66 M CA 1.525 56.821 55.300 -0.007 0.000 1.110 66 M CB -0.405 32.086 32.600 -0.182 0.000 1.374 66 M HN 0.171 nan 8.290 nan 0.000 0.411 67 R N 0.520 121.104 120.500 0.139 0.000 2.091 67 R HA -0.152 4.106 4.340 -0.137 0.000 0.238 67 R C 2.064 178.555 176.300 0.317 0.000 1.136 67 R CA 1.723 57.922 56.100 0.165 0.000 0.959 67 R CB -0.204 30.120 30.300 0.041 0.000 0.856 67 R HN 0.362 nan 8.270 nan 0.000 0.437 68 A N 0.929 123.953 122.820 0.340 0.000 1.898 68 A HA -0.141 4.096 4.320 -0.137 0.000 0.216 68 A C 1.888 179.610 177.584 0.230 0.000 1.181 68 A CA 1.399 53.642 52.037 0.344 0.000 0.620 68 A CB -0.359 18.818 19.000 0.295 0.000 0.819 68 A HN 0.483 nan 8.150 nan 0.000 0.442 69 E N -1.605 118.705 120.200 0.184 0.000 2.110 69 E HA -0.218 4.049 4.350 -0.137 0.000 0.193 69 E C 1.847 178.550 176.600 0.173 0.000 0.988 69 E CA 1.493 57.977 56.400 0.141 0.000 0.804 69 E CB -0.307 29.454 29.700 0.102 0.000 0.745 69 E HN 0.778 nan 8.360 nan 0.000 0.458 70 Y N 1.248 121.602 120.300 0.090 0.000 2.163 70 Y HA -0.212 4.255 4.550 -0.138 0.000 0.288 70 Y C 2.150 178.126 175.900 0.127 0.000 1.136 70 Y CA 1.136 59.280 58.100 0.073 0.000 1.147 70 Y CB -0.416 38.073 38.460 0.049 0.000 0.987 70 Y HN 0.023 nan 8.280 nan 0.000 0.509 71 L N 0.306 121.628 121.223 0.165 0.000 2.043 71 L HA -0.243 4.014 4.340 -0.137 0.000 0.212 71 L C 2.156 179.018 176.870 -0.013 0.000 1.075 71 L CA 1.879 56.797 54.840 0.129 0.000 0.752 71 L CB -0.936 41.312 42.059 0.315 0.000 0.891 71 L HN 0.380 nan 8.230 nan 0.000 0.432 72 L N -0.840 120.408 121.223 0.042 0.000 2.201 72 L HA -0.151 4.106 4.340 -0.137 0.000 0.212 72 L C 2.575 179.498 176.870 0.087 0.000 1.105 72 L CA 1.197 56.066 54.840 0.048 0.000 0.775 72 L CB -0.668 41.406 42.059 0.025 0.000 0.913 72 L HN 0.512 nan 8.230 nan 0.000 0.440 73 S N -0.184 115.504 115.700 -0.020 0.000 2.474 73 S HA -0.086 4.302 4.470 -0.137 0.000 0.235 73 S C 1.736 176.217 174.600 -0.198 0.000 0.997 73 S CA 0.643 58.806 58.200 -0.062 0.000 0.949 73 S CB -0.454 62.694 63.200 -0.086 0.000 0.766 73 S HN 0.440 nan 8.310 nan 0.000 0.517 74 L N 0.351 121.371 121.223 -0.338 0.000 2.554 74 L HA 0.183 4.441 4.340 -0.137 0.000 0.226 74 L C 1.293 177.752 176.870 -0.685 0.000 1.137 74 L CA 0.568 55.110 54.840 -0.498 0.000 0.863 74 L CB -0.396 41.318 42.059 -0.576 0.000 0.985 74 L HN 0.433 nan 8.230 nan 0.000 0.451 75 H N -0.386 118.512 119.070 -0.287 0.000 2.510 75 H HA 0.271 4.744 4.556 -0.138 0.000 0.266 75 H C 1.138 176.365 175.328 -0.169 0.000 1.146 75 H CA 0.617 56.474 56.048 -0.319 0.000 0.993 75 H CB 1.008 30.299 29.762 -0.784 0.000 1.727 75 H HN 0.289 nan 8.280 nan 0.000 0.590 76 G N 0.900 109.626 108.800 -0.124 0.000 2.132 76 G HA2 -0.252 3.626 3.960 -0.137 0.000 0.234 76 G HA3 -0.252 3.626 3.960 -0.137 0.000 0.234 76 G C -0.319 174.329 174.900 -0.419 0.000 0.989 76 G CA -0.296 44.648 45.100 -0.259 0.000 0.676 76 G HN 0.209 nan 8.290 nan 0.000 0.522 77 F N 0.375 120.316 119.950 -0.015 0.000 2.469 77 F HA 0.624 5.067 4.527 -0.140 0.000 0.332 77 F C 0.010 175.835 175.800 0.041 0.000 1.103 77 F CA -1.146 56.874 58.000 0.035 0.000 0.979 77 F CB 2.123 41.151 39.000 0.045 0.000 1.137 77 F HN -0.044 nan 8.300 nan 0.000 0.463 78 D N 3.776 124.332 120.400 0.259 0.000 2.412 78 D HA 0.258 4.816 4.640 -0.137 0.000 0.276 78 D C 0.556 176.965 176.300 0.182 0.000 1.196 78 D CA -0.084 54.014 54.000 0.164 0.000 0.905 78 D CB 0.591 41.446 40.800 0.092 0.000 1.081 78 D HN 0.500 nan 8.370 nan 0.000 0.502 79 L N 1.411 122.734 121.223 0.168 0.000 2.549 79 L HA -0.004 4.254 4.340 -0.137 0.000 0.229 79 L C 2.109 179.024 176.870 0.076 0.000 1.158 79 L CA 0.634 55.554 54.840 0.134 0.000 0.842 79 L CB -0.247 41.873 42.059 0.101 0.000 0.952 79 L HN 0.312 nan 8.230 nan 0.000 0.452 80 A N -0.096 122.757 122.820 0.055 0.000 2.016 80 A HA -0.025 4.213 4.320 -0.137 0.000 0.217 80 A C 1.629 179.210 177.584 -0.004 0.000 1.162 80 A CA 0.658 52.705 52.037 0.017 0.000 0.662 80 A CB -0.248 18.759 19.000 0.012 0.000 0.812 80 A HN 0.460 nan 8.150 nan 0.000 0.450 81 S N -0.394 115.296 115.700 -0.017 0.000 2.587 81 S HA 0.169 4.557 4.470 -0.137 0.000 0.260 81 S C 0.424 174.990 174.600 -0.055 0.000 1.353 81 S CA 0.419 58.565 58.200 -0.090 0.000 0.995 81 S CB 0.798 63.842 63.200 -0.260 0.000 0.912 81 S HN 0.473 nan 8.310 nan 0.000 0.568 82 E N -0.423 119.733 120.200 -0.074 0.000 2.399 82 E HA 0.011 4.278 4.350 -0.137 0.000 0.205 82 E C 1.883 178.487 176.600 0.007 0.000 0.906 82 E CA 0.027 56.419 56.400 -0.012 0.000 0.998 82 E CB -0.093 29.603 29.700 -0.007 0.000 1.002 82 E HN 0.828 nan 8.360 nan 0.000 0.501 83 Q N 0.764 120.526 119.800 -0.063 0.000 2.364 83 Q HA -0.092 4.165 4.340 -0.137 0.000 0.209 83 Q C -0.097 176.000 176.000 0.160 0.000 0.977 83 Q CA 0.856 56.662 55.803 0.005 0.000 0.885 83 Q CB 0.091 28.800 28.738 -0.048 0.000 0.941 83 Q HN 0.372 nan 8.270 nan 0.000 0.464 84 H N 0.730 119.840 119.070 0.067 0.000 2.741 84 H HA 0.182 4.653 4.556 -0.141 0.000 0.282 84 H C -0.128 175.263 175.328 0.105 0.000 1.122 84 H CA -0.575 55.523 56.048 0.084 0.000 1.293 84 H CB 0.703 30.522 29.762 0.095 0.000 1.415 84 H HN 0.190 nan 8.280 nan 0.000 0.472 85 T N -0.562 114.125 114.554 0.221 0.000 2.923 85 T HA 0.334 4.602 4.350 -0.137 0.000 0.281 85 T C 0.495 175.296 174.700 0.167 0.000 0.995 85 T CA -0.979 61.238 62.100 0.195 0.000 0.985 85 T CB 1.184 70.152 68.868 0.166 0.000 1.114 85 T HN 0.154 nan 8.240 nan 0.000 0.548 86 V N 2.191 122.211 119.914 0.176 0.000 2.599 86 V HA 0.115 4.153 4.120 -0.137 0.000 0.300 86 V C 1.556 177.697 176.094 0.078 0.000 1.034 86 V CA 0.039 62.411 62.300 0.118 0.000 1.115 86 V CB 0.119 32.013 31.823 0.118 0.000 0.934 86 V HN 0.830 nan 8.190 nan 0.000 0.485 87 R N 1.726 122.256 120.500 0.050 0.000 2.210 87 R HA 0.052 4.309 4.340 -0.137 0.000 0.203 87 R C 0.534 176.852 176.300 0.030 0.000 1.010 87 R CA 0.064 56.187 56.100 0.038 0.000 1.008 87 R CB 0.117 30.434 30.300 0.029 0.000 0.923 87 R HN 0.707 nan 8.270 nan 0.000 0.469 88 D N 1.407 121.824 120.400 0.029 0.000 2.435 88 D HA -0.031 4.527 4.640 -0.137 0.000 0.230 88 D C 1.041 177.393 176.300 0.086 0.000 1.215 88 D CA 0.125 54.152 54.000 0.045 0.000 0.947 88 D CB 1.003 41.819 40.800 0.025 0.000 1.048 88 D HN 0.169 nan 8.370 nan 0.000 0.512 89 T N 0.811 115.395 114.554 0.050 0.000 2.833 89 T HA -0.137 4.131 4.350 -0.137 0.000 0.269 89 T C 1.874 176.589 174.700 0.025 0.000 1.054 89 T CA 0.954 63.074 62.100 0.033 0.000 1.135 89 T CB -0.116 68.762 68.868 0.017 0.000 0.869 89 T HN 0.244 nan 8.240 nan 0.000 0.466 90 A N 0.869 123.712 122.820 0.039 0.000 1.933 90 A HA 0.104 4.341 4.320 -0.137 0.000 0.218 90 A C 2.009 179.610 177.584 0.028 0.000 1.175 90 A CA 1.375 53.427 52.037 0.025 0.000 0.628 90 A CB -1.124 17.895 19.000 0.032 0.000 0.814 90 A HN 0.568 nan 8.150 nan 0.000 0.444 91 F N 0.739 120.649 119.950 -0.067 0.000 2.134 91 F HA -0.133 4.339 4.527 -0.092 0.000 0.299 91 F C 1.825 177.548 175.800 -0.130 0.000 1.097 91 F CA 1.605 59.553 58.000 -0.088 0.000 1.264 91 F CB -0.272 38.670 39.000 -0.096 0.000 1.001 91 F HN 0.147 nan 8.300 nan 0.000 0.479 92 L N -0.535 120.563 121.223 -0.209 0.000 2.046 92 L HA -0.243 4.015 4.340 -0.137 0.000 0.208 92 L C 2.511 179.205 176.870 -0.293 0.000 1.077 92 L CA 1.643 56.280 54.840 -0.339 0.000 0.747 92 L CB -0.749 41.214 42.059 -0.159 0.000 0.896 92 L HN 0.304 nan 8.230 nan 0.000 0.432 93 M N 0.134 119.628 119.600 -0.176 0.000 2.175 93 M HA -0.205 4.193 4.480 -0.137 0.000 0.264 93 M C 2.138 178.347 176.300 -0.152 0.000 1.063 93 M CA 1.705 56.929 55.300 -0.127 0.000 1.119 93 M CB -0.483 32.074 32.600 -0.071 0.000 1.377 93 M HN 0.200 nan 8.290 nan 0.000 0.415 94 E N -0.733 119.352 120.200 -0.193 0.000 2.085 94 E HA -0.253 4.015 4.350 -0.137 0.000 0.194 94 E C 1.860 178.322 176.600 -0.230 0.000 0.994 94 E CA 1.357 57.649 56.400 -0.180 0.000 0.801 94 E CB -0.062 29.535 29.700 -0.171 0.000 0.743 94 E HN 0.552 nan 8.360 nan 0.000 0.453 95 Q N 0.293 119.841 119.800 -0.420 0.000 2.124 95 Q HA -0.127 4.131 4.340 -0.137 0.000 0.202 95 Q C 2.441 178.351 176.000 -0.149 0.000 0.977 95 Q CA 0.938 56.536 55.803 -0.341 0.000 0.850 95 Q CB -0.249 28.162 28.738 -0.546 0.000 0.901 95 Q HN 0.422 nan 8.270 nan 0.000 0.429 96 L N 0.335 121.472 121.223 -0.144 0.000 2.072 96 L HA -0.153 4.105 4.340 -0.137 0.000 0.205 96 L C 2.314 179.163 176.870 -0.034 0.000 1.079 96 L CA 0.983 55.781 54.840 -0.070 0.000 0.752 96 L CB -0.309 41.708 42.059 -0.069 0.000 0.906 96 L HN 0.226 nan 8.230 nan 0.000 0.436 97 E N 0.237 120.413 120.200 -0.040 0.000 2.051 97 E HA -0.224 4.044 4.350 -0.137 0.000 0.192 97 E C 2.341 178.965 176.600 0.041 0.000 0.991 97 E CA 1.153 57.549 56.400 -0.006 0.000 0.799 97 E CB -0.140 29.552 29.700 -0.013 0.000 0.748 97 E HN 0.443 nan 8.360 nan 0.000 0.449 98 L N 0.366 121.627 121.223 0.063 0.000 2.083 98 L HA -0.186 4.072 4.340 -0.137 0.000 0.209 98 L C 2.594 179.604 176.870 0.233 0.000 1.083 98 L CA 1.155 56.121 54.840 0.210 0.000 0.752 98 L CB -0.289 41.872 42.059 0.169 0.000 0.899 98 L HN 0.042 nan 8.230 nan 0.000 0.433 99 R N -0.185 120.381 120.500 0.111 0.000 2.092 99 R HA -0.132 4.125 4.340 -0.137 0.000 0.231 99 R C 2.177 178.468 176.300 -0.015 0.000 1.119 99 R CA 1.102 57.231 56.100 0.049 0.000 0.970 99 R CB -0.137 30.185 30.300 0.036 0.000 0.864 99 R HN 0.413 nan 8.270 nan 0.000 0.440 100 E N 0.327 120.525 120.200 -0.003 0.000 2.110 100 E HA -0.225 4.042 4.350 -0.137 0.000 0.193 100 E C 1.861 178.439 176.600 -0.038 0.000 0.988 100 E CA 0.980 57.368 56.400 -0.021 0.000 0.804 100 E CB 0.074 29.768 29.700 -0.010 0.000 0.745 100 E HN 0.369 nan 8.360 nan 0.000 0.458 101 E N 0.747 120.938 120.200 -0.016 0.000 2.072 101 E HA -0.207 4.061 4.350 -0.137 0.000 0.191 101 E C 2.156 178.641 176.600 -0.192 0.000 0.985 101 E CA 0.587 56.967 56.400 -0.033 0.000 0.801 101 E CB 0.023 29.780 29.700 0.095 0.000 0.750 101 E HN 0.112 nan 8.360 nan 0.000 0.452 102 L N 1.725 122.726 121.223 -0.370 0.000 2.083 102 L HA -0.180 4.078 4.340 -0.137 0.000 0.209 102 L C 1.531 178.225 176.870 -0.294 0.000 1.083 102 L CA 1.962 56.438 54.840 -0.607 0.000 0.752 102 L CB -0.413 41.221 42.059 -0.708 0.000 0.899 102 L HN 0.104 nan 8.230 nan 0.000 0.433 103 D N -0.397 119.898 120.400 -0.174 0.000 2.144 103 D HA -0.178 4.379 4.640 -0.137 0.000 0.199 103 D C 2.053 178.296 176.300 -0.094 0.000 0.984 103 D CA 1.323 55.258 54.000 -0.109 0.000 0.834 103 D CB -0.003 40.756 40.800 -0.068 0.000 0.955 103 D HN 0.547 nan 8.370 nan 0.000 0.465 104 E N 0.013 120.158 120.200 -0.091 0.000 2.072 104 E HA -0.132 4.136 4.350 -0.137 0.000 0.191 104 E C 2.088 178.644 176.600 -0.073 0.000 0.985 104 E CA 0.433 56.794 56.400 -0.065 0.000 0.801 104 E CB 0.016 29.688 29.700 -0.047 0.000 0.750 104 E HN 0.188 nan 8.360 nan 0.000 0.452 105 I N 1.630 122.133 120.570 -0.111 0.000 2.208 105 I HA -0.265 3.823 4.170 -0.137 0.000 0.245 105 I C 2.418 178.482 176.117 -0.088 0.000 1.097 105 I CA 1.382 62.620 61.300 -0.104 0.000 1.363 105 I CB -0.587 37.313 38.000 -0.167 0.000 1.051 105 I HN 0.131 nan 8.210 nan 0.000 0.413 106 E N 0.236 120.374 120.200 -0.103 0.000 2.047 106 E HA -0.285 3.983 4.350 -0.137 0.000 0.191 106 E C 2.238 178.807 176.600 -0.051 0.000 0.987 106 E CA 1.161 57.516 56.400 -0.076 0.000 0.799 106 E CB -0.179 29.473 29.700 -0.080 0.000 0.752 106 E HN 0.551 nan 8.360 nan 0.000 0.449 107 Q N -0.189 119.582 119.800 -0.049 0.000 2.124 107 Q HA -0.151 4.107 4.340 -0.137 0.000 0.202 107 Q C 1.819 177.802 176.000 -0.028 0.000 0.977 107 Q CA 1.415 57.197 55.803 -0.034 0.000 0.850 107 Q CB -0.099 28.620 28.738 -0.032 0.000 0.901 107 Q HN 0.349 nan 8.270 nan 0.000 0.429 108 A N 0.431 123.233 122.820 -0.031 0.000 2.169 108 A HA 0.002 4.240 4.320 -0.137 0.000 0.212 108 A C 0.469 178.041 177.584 -0.020 0.000 1.153 108 A CA 0.431 52.455 52.037 -0.022 0.000 0.756 108 A CB 0.015 19.002 19.000 -0.021 0.000 0.813 108 A HN 0.424 nan 8.150 nan 0.000 0.471 109 K N 0.294 120.678 120.400 -0.025 0.000 3.077 109 K HA -0.171 4.067 4.320 -0.137 0.000 0.264 109 K C -0.791 175.799 176.600 -0.015 0.000 1.008 109 K CA 0.847 57.122 56.287 -0.021 0.000 0.740 109 K CB -1.288 31.203 32.500 -0.015 0.000 1.273 109 K HN 0.564 nan 8.250 nan 0.000 0.477 110 D N 1.279 121.669 120.400 -0.017 0.000 2.456 110 D HA 0.088 4.646 4.640 -0.137 0.000 0.219 110 D C 0.916 177.214 176.300 -0.003 0.000 1.126 110 D CA -0.084 53.912 54.000 -0.008 0.000 0.890 110 D CB 0.648 41.444 40.800 -0.006 0.000 1.025 110 D HN 0.211 nan 8.370 nan 0.000 0.511 111 E N 2.030 122.231 120.200 0.002 0.000 2.085 111 E HA -0.208 4.059 4.350 -0.137 0.000 0.194 111 E C 1.773 178.385 176.600 0.019 0.000 0.994 111 E CA 1.195 57.600 56.400 0.008 0.000 0.801 111 E CB 0.133 29.838 29.700 0.008 0.000 0.743 111 E HN 0.543 nan 8.360 nan 0.000 0.453 112 A N 1.545 124.377 122.820 0.019 0.000 1.902 112 A HA -0.177 4.061 4.320 -0.137 0.000 0.217 112 A C 2.096 179.704 177.584 0.040 0.000 1.181 112 A CA 1.263 53.316 52.037 0.026 0.000 0.623 112 A CB -0.349 18.663 19.000 0.021 0.000 0.818 112 A HN 0.065 nan 8.150 nan 0.000 0.443 113 R N -1.284 119.239 120.500 0.037 0.000 2.092 113 R HA -0.064 4.193 4.340 -0.137 0.000 0.231 113 R C 2.081 178.435 176.300 0.091 0.000 1.119 113 R CA 1.292 57.426 56.100 0.057 0.000 0.970 113 R CB -0.458 29.863 30.300 0.035 0.000 0.864 113 R HN 0.480 nan 8.270 nan 0.000 0.440 114 L N 1.462 122.719 121.223 0.057 0.000 2.056 114 L HA -0.143 4.115 4.340 -0.137 0.000 0.207 114 L C 2.173 179.119 176.870 0.127 0.000 1.078 114 L CA 1.821 56.706 54.840 0.075 0.000 0.749 114 L CB -0.486 41.584 42.059 0.018 0.000 0.901 114 L HN 0.149 nan 8.230 nan 0.000 0.433 115 E N -1.318 118.931 120.200 0.083 0.000 2.085 115 E HA -0.256 4.012 4.350 -0.137 0.000 0.194 115 E C 2.238 178.889 176.600 0.085 0.000 0.994 115 E CA 1.370 57.814 56.400 0.073 0.000 0.801 115 E CB -0.146 29.581 29.700 0.046 0.000 0.743 115 E HN 0.566 nan 8.360 nan 0.000 0.453 116 S N -0.501 115.254 115.700 0.092 0.000 2.356 116 S HA -0.181 4.207 4.470 -0.137 0.000 0.223 116 S C 1.749 176.409 174.600 0.101 0.000 1.032 116 S CA 1.177 59.425 58.200 0.081 0.000 1.005 116 S CB -0.542 62.705 63.200 0.077 0.000 0.867 116 S HN 0.463 nan 8.310 nan 0.000 0.449 117 F N 1.636 121.593 119.950 0.012 0.000 2.091 117 F HA -0.120 4.318 4.527 -0.148 0.000 0.299 117 F C 1.750 177.561 175.800 0.019 0.000 1.103 117 F CA 1.575 59.583 58.000 0.014 0.000 1.228 117 F CB -0.432 38.574 39.000 0.010 0.000 0.984 117 F HN 0.226 nan 8.300 nan 0.000 0.477 118 I N 0.900 121.598 120.570 0.213 0.000 2.163 118 I HA -0.304 3.783 4.170 -0.137 0.000 0.243 118 I C 2.275 178.392 176.117 0.001 0.000 1.085 118 I CA 1.581 62.947 61.300 0.110 0.000 1.347 118 I CB -0.981 37.090 38.000 0.117 0.000 1.044 118 I HN 0.095 nan 8.210 nan 0.000 0.408 119 K N -0.146 120.258 120.400 0.007 0.000 2.097 119 K HA -0.099 4.138 4.320 -0.137 0.000 0.205 119 K C 2.248 178.826 176.600 -0.037 0.000 1.050 119 K CA 1.062 57.345 56.287 -0.006 0.000 0.938 119 K CB -0.175 32.330 32.500 0.008 0.000 0.718 119 K HN 0.284 nan 8.250 nan 0.000 0.442 120 R N 0.428 120.877 120.500 -0.085 0.000 2.092 120 R HA -0.067 4.191 4.340 -0.137 0.000 0.231 120 R C 2.282 178.496 176.300 -0.143 0.000 1.119 120 R CA 0.985 57.015 56.100 -0.116 0.000 0.970 120 R CB -0.304 29.903 30.300 -0.156 0.000 0.864 120 R HN -0.002 nan 8.270 nan 0.000 0.440 121 V N 1.452 121.228 119.914 -0.229 0.000 2.358 121 V HA -0.217 3.821 4.120 -0.137 0.000 0.246 121 V C 2.073 178.168 176.094 0.002 0.000 1.047 121 V CA 1.643 63.846 62.300 -0.163 0.000 1.035 121 V CB -0.334 31.351 31.823 -0.229 0.000 0.658 121 V HN 0.279 nan 8.190 nan 0.000 0.452 122 K N 0.132 120.532 120.400 -0.000 0.000 2.097 122 K HA -0.237 4.001 4.320 -0.137 0.000 0.206 122 K C 2.228 178.897 176.600 0.116 0.000 1.049 122 K CA 1.475 57.796 56.287 0.057 0.000 0.933 122 K CB -0.175 32.334 32.500 0.015 0.000 0.717 122 K HN 0.210 nan 8.250 nan 0.000 0.442 123 K N 1.286 121.720 120.400 0.058 0.000 2.057 123 K HA -0.019 4.219 4.320 -0.137 0.000 0.206 123 K C 1.898 178.540 176.600 0.070 0.000 1.050 123 K CA 1.396 57.716 56.287 0.056 0.000 0.935 123 K CB -0.051 32.459 32.500 0.017 0.000 0.715 123 K HN 0.032 nan 8.250 nan 0.000 0.439 124 M N -0.744 118.894 119.600 0.063 0.000 2.175 124 M HA -0.091 4.307 4.480 -0.137 0.000 0.264 124 M C 1.858 178.218 176.300 0.100 0.000 1.063 124 M CA 1.390 56.728 55.300 0.063 0.000 1.119 124 M CB -0.290 32.343 32.600 0.055 0.000 1.377 124 M HN 0.178 nan 8.290 nan 0.000 0.415 125 F N 1.666 121.632 119.950 0.028 0.000 2.102 125 F HA -0.273 4.168 4.527 -0.143 0.000 0.298 125 F C 1.881 177.721 175.800 0.067 0.000 1.105 125 F CA 1.847 59.873 58.000 0.045 0.000 1.239 125 F CB -0.257 38.764 39.000 0.035 0.000 0.991 125 F HN 0.133 nan 8.300 nan 0.000 0.474 126 D N -0.415 120.130 120.400 0.241 0.000 2.117 126 D HA -0.151 4.407 4.640 -0.137 0.000 0.197 126 D C 2.305 178.613 176.300 0.014 0.000 0.987 126 D CA 1.973 56.066 54.000 0.156 0.000 0.829 126 D CB -0.686 40.206 40.800 0.153 0.000 0.961 126 D HN 0.297 nan 8.370 nan 0.000 0.460 127 T N 0.623 115.177 114.554 -0.001 0.000 2.777 127 T HA -0.077 4.190 4.350 -0.137 0.000 0.266 127 T C 2.003 176.655 174.700 -0.080 0.000 1.040 127 T CA 0.802 62.879 62.100 -0.038 0.000 1.141 127 T CB 0.030 68.885 68.868 -0.021 0.000 0.868 127 T HN 0.129 nan 8.240 nan 0.000 0.444 128 R N -0.186 120.250 120.500 -0.107 0.000 2.115 128 R HA -0.022 4.235 4.340 -0.137 0.000 0.230 128 R C 2.356 178.545 176.300 -0.184 0.000 1.111 128 R CA 1.003 57.011 56.100 -0.155 0.000 0.976 128 R CB -0.343 29.850 30.300 -0.178 0.000 0.870 128 R HN 0.624 nan 8.270 nan 0.000 0.445 129 H N 0.545 119.385 119.070 -0.383 0.000 2.353 129 H HA -0.164 4.310 4.556 -0.137 0.000 0.300 129 H C 2.267 177.430 175.328 -0.274 0.000 1.090 129 H CA 1.550 57.365 56.048 -0.388 0.000 1.327 129 H CB 0.286 29.807 29.762 -0.402 0.000 1.383 129 H HN 0.198 nan 8.280 nan 0.000 0.508 130 Q N 0.264 119.957 119.800 -0.178 0.000 2.084 130 Q HA -0.161 4.097 4.340 -0.137 0.000 0.202 130 Q C 2.405 178.294 176.000 -0.185 0.000 0.978 130 Q CA 1.456 57.126 55.803 -0.222 0.000 0.844 130 Q CB -0.023 28.624 28.738 -0.152 0.000 0.898 130 Q HN 0.450 nan 8.270 nan 0.000 0.426 131 L N 0.489 121.622 121.223 -0.149 0.000 2.046 131 L HA -0.169 4.089 4.340 -0.137 0.000 0.208 131 L C 2.319 179.092 176.870 -0.162 0.000 1.077 131 L CA 1.955 56.710 54.840 -0.141 0.000 0.747 131 L CB -0.538 41.445 42.059 -0.126 0.000 0.896 131 L HN 0.416 nan 8.230 nan 0.000 0.432 132 M N -1.767 117.731 119.600 -0.169 0.000 2.117 132 M HA -0.192 4.206 4.480 -0.137 0.000 0.262 132 M C 2.024 178.190 176.300 -0.223 0.000 1.065 132 M CA 1.990 57.185 55.300 -0.174 0.000 1.114 132 M CB -0.085 32.426 32.600 -0.149 0.000 1.361 132 M HN 0.162 nan 8.290 nan 0.000 0.408 133 V N 0.838 120.566 119.914 -0.311 0.000 2.332 133 V HA -0.285 3.753 4.120 -0.137 0.000 0.248 133 V C 1.985 177.942 176.094 -0.229 0.000 1.055 133 V CA 2.231 64.288 62.300 -0.405 0.000 1.038 133 V CB -0.898 30.627 31.823 -0.496 0.000 0.651 133 V HN 0.545 nan 8.190 nan 0.000 0.450 134 E N -0.346 119.739 120.200 -0.192 0.000 2.077 134 E HA -0.259 4.009 4.350 -0.137 0.000 0.193 134 E C 2.355 178.855 176.600 -0.168 0.000 0.989 134 E CA 1.329 57.637 56.400 -0.153 0.000 0.800 134 E CB -0.162 29.457 29.700 -0.135 0.000 0.746 134 E HN 0.662 nan 8.360 nan 0.000 0.452 135 Q N 0.243 119.935 119.800 -0.180 0.000 2.119 135 Q HA -0.113 4.145 4.340 -0.137 0.000 0.201 135 Q C 2.279 178.120 176.000 -0.265 0.000 0.972 135 Q CA 0.892 56.569 55.803 -0.210 0.000 0.847 135 Q CB -0.002 28.624 28.738 -0.186 0.000 0.903 135 Q HN 0.299 nan 8.270 nan 0.000 0.433 136 L N 0.385 121.497 121.223 -0.184 0.000 2.056 136 L HA -0.204 4.054 4.340 -0.137 0.000 0.207 136 L C 2.084 178.844 176.870 -0.184 0.000 1.078 136 L CA 1.181 55.954 54.840 -0.110 0.000 0.749 136 L CB -0.335 41.765 42.059 0.070 0.000 0.901 136 L HN 0.238 nan 8.230 nan 0.000 0.433 137 D N 0.303 120.621 120.400 -0.136 0.000 2.144 137 D HA -0.186 4.371 4.640 -0.137 0.000 0.199 137 D C 1.691 177.876 176.300 -0.193 0.000 0.984 137 D CA 1.318 55.251 54.000 -0.113 0.000 0.834 137 D CB -0.053 40.699 40.800 -0.081 0.000 0.955 137 D HN 0.321 nan 8.370 nan 0.000 0.465 138 N N -0.001 118.546 118.700 -0.256 0.000 2.515 138 N HA -0.010 4.648 4.740 -0.137 0.000 0.185 138 N C -0.279 174.960 175.510 -0.452 0.000 1.109 138 N CA 0.290 53.172 53.050 -0.280 0.000 0.903 138 N CB 0.187 38.529 38.487 -0.240 0.000 0.969 138 N HN 0.191 nan 8.380 nan 0.000 0.450 139 E N -0.389 119.367 120.200 -0.740 0.000 2.791 139 E HA -0.161 4.106 4.350 -0.137 0.000 0.271 139 E C -0.748 174.978 176.600 -1.456 0.000 1.044 139 E CA 0.743 56.265 56.400 -1.464 0.000 0.814 139 E CB -1.816 27.394 29.700 -0.816 0.000 1.400 139 E HN 0.421 nan 8.360 nan 0.000 0.423 140 T N -2.789 111.221 114.554 -0.905 0.000 3.477 140 T HA 0.295 4.562 4.350 -0.137 0.000 0.347 140 T C 0.821 175.255 174.700 -0.443 0.000 1.567 140 T CA -0.642 61.131 62.100 -0.546 0.000 1.169 140 T CB -0.433 68.250 68.868 -0.308 0.000 1.196 140 T HN 0.276 nan 8.240 nan 0.000 0.768 141 W N 1.516 122.741 121.300 -0.126 0.000 2.321 141 W HA -0.115 4.461 4.660 -0.140 0.000 0.306 141 W C 1.977 178.240 176.519 -0.428 0.000 1.217 141 W CA 0.641 57.849 57.345 -0.229 0.000 1.257 141 W CB -0.379 29.080 29.460 -0.003 0.000 1.145 141 W HN 0.488 nan 8.180 nan 0.000 0.509 142 D N 0.371 120.824 120.400 0.088 0.000 2.104 142 D HA -0.190 4.368 4.640 -0.137 0.000 0.194 142 D C 2.241 178.485 176.300 -0.092 0.000 0.994 142 D CA 1.953 55.990 54.000 0.063 0.000 0.830 142 D CB -0.415 40.510 40.800 0.208 0.000 0.959 142 D HN 0.179 nan 8.370 nan 0.000 0.452 143 A N 1.282 124.046 122.820 -0.094 0.000 1.898 143 A HA -0.045 4.193 4.320 -0.137 0.000 0.216 143 A C 2.358 179.853 177.584 -0.149 0.000 1.181 143 A CA 2.072 54.041 52.037 -0.113 0.000 0.620 143 A CB -0.629 18.299 19.000 -0.119 0.000 0.819 143 A HN 0.249 nan 8.150 nan 0.000 0.442 144 A N -0.103 122.614 122.820 -0.172 0.000 1.902 144 A HA 0.131 4.368 4.320 -0.137 0.000 0.217 144 A C 2.484 179.964 177.584 -0.174 0.000 1.181 144 A CA 2.149 54.093 52.037 -0.156 0.000 0.623 144 A CB -0.971 17.970 19.000 -0.098 0.000 0.818 144 A HN 1.063 nan 8.150 nan 0.000 0.443 145 A N -0.430 122.220 122.820 -0.283 0.000 1.930 145 A HA -0.160 4.078 4.320 -0.137 0.000 0.217 145 A C 1.845 179.351 177.584 -0.131 0.000 1.175 145 A CA 2.061 53.932 52.037 -0.277 0.000 0.627 145 A CB -0.599 18.044 19.000 -0.594 0.000 0.815 145 A HN 0.502 nan 8.150 nan 0.000 0.443 146 D N -1.059 119.269 120.400 -0.120 0.000 2.144 146 D HA -0.079 4.479 4.640 -0.137 0.000 0.200 146 D C 1.952 178.167 176.300 -0.142 0.000 0.978 146 D CA 1.751 55.701 54.000 -0.084 0.000 0.833 146 D CB -0.054 40.703 40.800 -0.072 0.000 0.961 146 D HN 0.367 nan 8.370 nan 0.000 0.470 147 T N -0.992 113.463 114.554 -0.165 0.000 2.821 147 T HA -0.163 4.105 4.350 -0.137 0.000 0.267 147 T C 2.153 176.747 174.700 -0.177 0.000 1.046 147 T CA 0.974 62.950 62.100 -0.206 0.000 1.139 147 T CB -0.678 68.080 68.868 -0.184 0.000 0.871 147 T HN 0.303 nan 8.240 nan 0.000 0.454 148 C N 1.839 121.067 119.300 -0.121 0.000 2.425 148 C HA -0.021 4.357 4.460 -0.137 0.000 0.277 148 C C 2.842 177.813 174.990 -0.031 0.000 1.280 148 C CA 0.667 59.641 59.018 -0.074 0.000 1.744 148 C CB -1.001 26.716 27.740 -0.037 0.000 1.989 148 C HN 0.493 nan 8.230 nan 0.000 0.491 149 R N 0.391 120.885 120.500 -0.011 0.000 2.092 149 R HA -0.080 4.178 4.340 -0.137 0.000 0.231 149 R C 2.337 178.734 176.300 0.162 0.000 1.119 149 R CA 1.331 57.482 56.100 0.084 0.000 0.970 149 R CB -0.229 30.151 30.300 0.133 0.000 0.864 149 R HN 0.598 nan 8.270 nan 0.000 0.440 150 K N 0.660 121.011 120.400 -0.082 0.000 2.057 150 K HA -0.088 4.149 4.320 -0.137 0.000 0.207 150 K C 2.075 178.701 176.600 0.044 0.000 1.049 150 K CA 1.078 57.162 56.287 -0.338 0.000 0.931 150 K CB -0.130 31.760 32.500 -1.016 0.000 0.714 150 K HN 0.140 nan 8.250 nan 0.000 0.440 151 L N 0.748 121.958 121.223 -0.022 0.000 2.131 151 L HA -0.169 4.089 4.340 -0.137 0.000 0.210 151 L C 2.495 179.538 176.870 0.289 0.000 1.092 151 L CA 0.891 55.764 54.840 0.056 0.000 0.759 151 L CB -0.328 41.616 42.059 -0.191 0.000 0.903 151 L HN 0.137 nan 8.230 nan 0.000 0.435 152 R N -0.398 120.212 120.500 0.183 0.000 2.075 152 R HA -0.097 4.161 4.340 -0.137 0.000 0.232 152 R C 2.211 178.579 176.300 0.114 0.000 1.126 152 R CA 1.375 57.540 56.100 0.109 0.000 0.963 152 R CB -0.843 29.440 30.300 -0.028 0.000 0.858 152 R HN 0.282 nan 8.270 nan 0.000 0.435 153 F N 0.890 120.966 119.950 0.210 0.000 2.113 153 F HA -0.120 4.394 4.527 -0.021 0.000 0.297 153 F C 2.447 178.397 175.800 0.251 0.000 1.103 153 F CA 1.026 59.176 58.000 0.251 0.000 1.248 153 F CB -0.429 38.818 39.000 0.411 0.000 0.999 153 F HN -0.089 nan 8.300 nan 0.000 0.475 154 L N -0.243 121.296 121.223 0.526 0.000 2.046 154 L HA -0.251 4.006 4.340 -0.137 0.000 0.208 154 L C 2.091 179.128 176.870 0.277 0.000 1.077 154 L CA 1.660 56.747 54.840 0.412 0.000 0.747 154 L CB -0.578 41.774 42.059 0.489 0.000 0.896 154 L HN 0.130 nan 8.230 nan 0.000 0.432 155 D N 0.099 120.651 120.400 0.255 0.000 2.123 155 D HA -0.210 4.348 4.640 -0.137 0.000 0.196 155 D C 2.135 178.452 176.300 0.029 0.000 0.992 155 D CA 1.460 55.470 54.000 0.018 0.000 0.833 155 D CB 0.165 40.978 40.800 0.021 0.000 0.954 155 D HN 0.124 nan 8.370 nan 0.000 0.455 156 K N -0.579 119.869 120.400 0.079 0.000 2.057 156 K HA -0.092 4.146 4.320 -0.137 0.000 0.206 156 K C 2.031 178.685 176.600 0.090 0.000 1.050 156 K CA 0.737 57.060 56.287 0.061 0.000 0.935 156 K CB -0.212 32.316 32.500 0.048 0.000 0.715 156 K HN 0.154 nan 8.250 nan 0.000 0.439 157 L N 1.768 123.076 121.223 0.143 0.000 2.046 157 L HA -0.162 4.096 4.340 -0.137 0.000 0.208 157 L C 2.351 179.311 176.870 0.151 0.000 1.077 157 L CA 1.664 56.603 54.840 0.164 0.000 0.747 157 L CB -0.450 41.728 42.059 0.198 0.000 0.896 157 L HN 0.070 nan 8.230 nan 0.000 0.432 158 R N -0.379 120.182 120.500 0.101 0.000 2.083 158 R HA -0.171 4.086 4.340 -0.137 0.000 0.237 158 R C 2.349 178.674 176.300 0.042 0.000 1.137 158 R CA 1.960 58.094 56.100 0.057 0.000 0.951 158 R CB -0.507 29.769 30.300 -0.040 0.000 0.851 158 R HN 0.704 nan 8.270 nan 0.000 0.434 159 S N 0.096 115.805 115.700 0.016 0.000 2.383 159 S HA -0.143 4.244 4.470 -0.137 0.000 0.227 159 S C 2.162 176.778 174.600 0.027 0.000 1.026 159 S CA 1.463 59.668 58.200 0.008 0.000 0.981 159 S CB -0.420 62.776 63.200 -0.006 0.000 0.818 159 S HN 0.536 nan 8.310 nan 0.000 0.472 160 S N 2.724 118.451 115.700 0.046 0.000 2.383 160 S HA 0.128 4.516 4.470 -0.137 0.000 0.227 160 S C 2.107 176.731 174.600 0.040 0.000 1.026 160 S CA 0.776 59.000 58.200 0.040 0.000 0.981 160 S CB -0.967 62.262 63.200 0.048 0.000 0.818 160 S HN 0.797 nan 8.310 nan 0.000 0.472 161 A N 1.872 124.740 122.820 0.080 0.000 1.930 161 A HA -0.013 4.225 4.320 -0.137 0.000 0.217 161 A C 2.163 179.783 177.584 0.059 0.000 1.175 161 A CA 1.299 53.387 52.037 0.085 0.000 0.627 161 A CB -0.592 18.554 19.000 0.243 0.000 0.815 161 A HN 0.661 nan 8.150 nan 0.000 0.443 162 E N -0.497 119.734 120.200 0.053 0.000 2.208 162 E HA -0.189 4.078 4.350 -0.137 0.000 0.193 162 E C 2.163 178.773 176.600 0.017 0.000 0.988 162 E CA 1.041 57.459 56.400 0.031 0.000 0.828 162 E CB -0.133 29.578 29.700 0.018 0.000 0.763 162 E HN 0.734 nan 8.360 nan 0.000 0.478 163 Q N 0.373 120.181 119.800 0.013 0.000 2.123 163 Q HA -0.133 4.124 4.340 -0.137 0.000 0.199 163 Q C 2.256 178.256 176.000 0.001 0.000 0.966 163 Q CA 0.734 56.540 55.803 0.005 0.000 0.845 163 Q CB -0.028 28.712 28.738 0.004 0.000 0.907 163 Q HN 0.164 nan 8.270 nan 0.000 0.439 164 L N 1.152 122.373 121.223 -0.002 0.000 2.046 164 L HA -0.194 4.063 4.340 -0.137 0.000 0.208 164 L C 2.111 178.976 176.870 -0.009 0.000 1.077 164 L CA 1.920 56.752 54.840 -0.014 0.000 0.747 164 L CB -0.457 41.582 42.059 -0.033 0.000 0.896 164 L HN 0.214 nan 8.230 nan 0.000 0.432 165 E N -0.174 120.027 120.200 0.000 0.000 2.118 165 E HA -0.275 3.993 4.350 -0.137 0.000 0.195 165 E C 1.713 178.315 176.600 0.003 0.000 0.992 165 E CA 1.580 57.983 56.400 0.005 0.000 0.804 165 E CB -0.160 29.550 29.700 0.017 0.000 0.741 165 E HN 0.699 nan 8.360 nan 0.000 0.458 166 E N -0.303 119.899 120.200 0.002 0.000 2.515 166 E HA -0.113 4.155 4.350 -0.137 0.000 0.201 166 E C 1.347 177.947 176.600 -0.001 0.000 1.071 166 E CA 0.519 56.920 56.400 0.001 0.000 0.880 166 E CB 0.230 29.931 29.700 0.001 0.000 0.828 166 E HN 0.281 nan 8.360 nan 0.000 0.540 167 K N -0.409 119.989 120.400 -0.004 0.000 2.418 167 K HA 0.074 4.312 4.320 -0.137 0.000 0.208 167 K C 1.679 178.274 176.600 -0.007 0.000 1.261 167 K CA -0.289 55.995 56.287 -0.006 0.000 0.874 167 K CB -0.332 32.163 32.500 -0.008 0.000 1.451 167 K HN -0.110 nan 8.250 nan 0.000 0.466 168 L N 2.515 123.732 121.223 -0.010 0.000 2.411 168 L HA -0.314 3.944 4.340 -0.137 0.000 0.234 168 L C 1.772 178.635 176.870 -0.012 0.000 1.140 168 L CA 2.012 56.844 54.840 -0.014 0.000 0.850 168 L CB -0.919 41.132 42.059 -0.013 0.000 0.970 168 L HN 0.256 nan 8.230 nan 0.000 0.441 169 L N -0.815 120.403 121.223 -0.008 0.000 2.456 169 L HA -0.086 4.172 4.340 -0.137 0.000 0.224 169 L C 0.068 176.934 176.870 -0.007 0.000 1.148 169 L CA 0.675 55.511 54.840 -0.007 0.000 0.825 169 L CB -0.751 41.306 42.059 -0.004 0.000 0.937 169 L HN 0.447 nan 8.230 nan 0.000 0.450 170 D N -0.559 119.837 120.400 -0.007 0.000 3.908 170 D HA -0.199 4.359 4.640 -0.137 0.000 0.237 170 D C 0.267 176.564 176.300 -0.005 0.000 1.091 170 D CA 1.317 55.313 54.000 -0.007 0.000 1.147 170 D CB -1.208 39.587 40.800 -0.008 0.000 0.857 170 D HN 0.174 nan 8.370 nan 0.000 0.410 171 F N 0.000 119.948 119.950 -0.004 0.000 2.286 171 F HA 0.000 4.445 4.527 -0.137 0.000 0.279 171 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 171 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 171 F HN 0.000 nan 8.300 nan 0.000 0.574