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 2gcn_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVFSKDQFPE VYVPTVFENY IADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR QDEHTRRELA KMKQEPVRSE EGRDMANRIS DATA SEQUENCE AFGYLECSAK TKEGVREVFE MATRAGL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.600 177.584 0.027 0.000 1.274 3 A CA 0.000 52.051 52.037 0.024 0.000 0.836 3 A CB 0.000 19.014 19.000 0.024 0.000 0.831 4 I N 1.931 122.520 120.570 0.032 0.000 2.472 4 I HA 0.408 4.722 4.170 0.240 0.000 0.290 4 I C 0.546 176.688 176.117 0.040 0.000 1.016 4 I CA -0.271 61.048 61.300 0.032 0.000 1.348 4 I CB 1.193 39.211 38.000 0.030 0.000 1.417 4 I HN 0.569 nan 8.210 nan 0.000 0.521 5 R N 6.056 126.580 120.500 0.039 0.000 2.387 5 R HA 0.558 5.042 4.340 0.240 0.000 0.314 5 R C -0.951 175.380 176.300 0.052 0.000 0.958 5 R CA -1.020 55.111 56.100 0.051 0.000 0.846 5 R CB 1.622 31.952 30.300 0.049 0.000 1.147 5 R HN 0.392 nan 8.270 nan 0.000 0.447 6 K N 2.293 122.735 120.400 0.069 0.000 2.426 6 K HA 0.304 4.768 4.320 0.240 0.000 0.251 6 K C -0.841 175.813 176.600 0.090 0.000 0.941 6 K CA -0.839 55.483 56.287 0.059 0.000 0.808 6 K CB 2.994 35.520 32.500 0.044 0.000 1.265 6 K HN 0.416 nan 8.250 nan 0.000 0.432 7 K N 3.102 123.530 120.400 0.047 0.000 2.235 7 K HA 0.403 4.867 4.320 0.240 0.000 0.266 7 K C -1.023 175.580 176.600 0.005 0.000 0.980 7 K CA -0.579 55.728 56.287 0.034 0.000 0.849 7 K CB 0.924 33.346 32.500 -0.131 0.000 1.098 7 K HN 0.586 nan 8.250 nan 0.000 0.445 8 L N 5.009 126.299 121.223 0.111 0.000 2.322 8 L HA 0.525 5.009 4.340 0.240 0.000 0.281 8 L C -1.517 175.439 176.870 0.143 0.000 1.014 8 L CA -0.838 54.067 54.840 0.109 0.000 0.815 8 L CB 1.747 43.913 42.059 0.177 0.000 1.247 8 L HN 0.438 nan 8.230 nan 0.000 0.421 9 V N 6.428 126.386 119.914 0.075 0.000 2.487 9 V HA 0.427 4.692 4.120 0.240 0.000 0.298 9 V C -0.195 175.953 176.094 0.089 0.000 1.028 9 V CA -0.475 61.889 62.300 0.108 0.000 0.860 9 V CB 1.814 33.665 31.823 0.047 0.000 0.991 9 V HN 0.664 nan 8.190 nan 0.000 0.427 10 I N 6.703 127.325 120.570 0.088 0.000 2.377 10 I HA 0.765 5.079 4.170 0.240 0.000 0.293 10 I C -0.493 175.593 176.117 -0.053 0.000 0.987 10 I CA -0.342 60.962 61.300 0.006 0.000 1.185 10 I CB 1.395 39.402 38.000 0.010 0.000 1.341 10 I HN 0.599 nan 8.210 nan 0.000 0.455 11 V N 3.912 123.734 119.914 -0.153 0.000 3.181 11 V HA 1.110 5.374 4.120 0.240 0.000 0.308 11 V C -0.359 175.295 176.094 -0.734 0.000 1.214 11 V CA 0.048 62.128 62.300 -0.367 0.000 1.053 11 V CB 1.206 32.917 31.823 -0.188 0.000 1.069 11 V HN 1.142 nan 8.190 nan 0.000 0.441 12 G N 0.366 108.263 108.800 -1.505 0.000 2.359 12 G HA2 0.290 4.395 3.960 0.240 0.000 0.314 12 G HA3 0.290 4.395 3.960 0.240 0.000 0.314 12 G C -1.667 172.822 174.900 -0.685 0.000 1.364 12 G CA -0.480 43.706 45.100 -1.522 0.000 0.978 12 G HN 1.018 nan 8.290 nan 0.000 0.615 13 D N 0.159 120.518 120.400 -0.068 0.000 2.449 13 D HA 0.436 5.220 4.640 0.240 0.000 0.236 13 D C 1.394 177.767 176.300 0.121 0.000 1.149 13 D CA 1.337 55.512 54.000 0.291 0.000 0.878 13 D CB 0.621 41.602 40.800 0.301 0.000 1.198 13 D HN 0.891 nan 8.370 nan 0.000 0.446 14 G N 0.614 109.511 108.800 0.163 0.000 2.287 14 G HA2 0.288 4.392 3.960 0.240 0.000 0.235 14 G HA3 0.288 4.392 3.960 0.240 0.000 0.235 14 G C 0.867 175.801 174.900 0.056 0.000 1.258 14 G CA 0.230 45.382 45.100 0.087 0.000 0.884 14 G HN 0.974 nan 8.290 nan 0.000 0.518 15 A N 0.694 123.524 122.820 0.017 0.000 2.979 15 A HA -0.234 4.231 4.320 0.240 0.000 0.260 15 A C 1.790 179.382 177.584 0.014 0.000 1.282 15 A CA 1.293 53.337 52.037 0.011 0.000 0.971 15 A CB -1.963 17.053 19.000 0.027 0.000 1.124 15 A HN 1.175 nan 8.150 nan 0.000 0.826 16 C N -0.743 118.559 119.300 0.004 0.000 2.539 16 C HA 0.457 5.062 4.460 0.240 0.000 0.271 16 C C 2.167 177.134 174.990 -0.037 0.000 1.412 16 C CA 1.020 60.035 59.018 -0.005 0.000 1.729 16 C CB -1.213 26.522 27.740 -0.008 0.000 1.739 16 C HN 2.329 nan 8.230 nan 0.000 0.570 17 G N 0.627 109.405 108.800 -0.036 0.000 2.135 17 G HA2 -0.195 3.909 3.960 0.240 0.000 0.183 17 G HA3 -0.195 3.909 3.960 0.240 0.000 0.183 17 G C 0.780 175.648 174.900 -0.053 0.000 1.004 17 G CA 0.264 45.347 45.100 -0.028 0.000 0.677 17 G HN 0.502 nan 8.290 nan 0.000 0.512 18 K N -0.331 120.023 120.400 -0.077 0.000 2.009 18 K HA -0.074 4.390 4.320 0.240 0.000 0.210 18 K C 2.574 179.135 176.600 -0.065 0.000 1.049 18 K CA 1.957 58.197 56.287 -0.078 0.000 0.929 18 K CB -0.316 32.125 32.500 -0.098 0.000 0.714 18 K HN 0.315 nan 8.250 nan 0.000 0.440 19 T N 0.826 115.326 114.554 -0.090 0.000 2.777 19 T HA -0.148 4.346 4.350 0.240 0.000 0.266 19 T C 2.138 176.717 174.700 -0.201 0.000 1.040 19 T CA 1.127 63.154 62.100 -0.122 0.000 1.141 19 T CB -0.381 68.412 68.868 -0.125 0.000 0.868 19 T HN 0.299 nan 8.240 nan 0.000 0.444 20 C N 0.955 120.157 119.300 -0.164 0.000 2.425 20 C HA 0.058 4.662 4.460 0.240 0.000 0.277 20 C C 2.598 177.533 174.990 -0.091 0.000 1.280 20 C CA 0.122 59.033 59.018 -0.178 0.000 1.744 20 C CB -1.290 26.401 27.740 -0.081 0.000 1.989 20 C HN 0.479 nan 8.230 nan 0.000 0.491 21 L N 0.438 121.643 121.223 -0.029 0.000 2.017 21 L HA -0.077 4.408 4.340 0.240 0.000 0.208 21 L C 2.223 179.122 176.870 0.049 0.000 1.073 21 L CA 1.947 56.818 54.840 0.051 0.000 0.745 21 L CB -0.943 41.151 42.059 0.059 0.000 0.894 21 L HN 0.109 nan 8.230 nan 0.000 0.432 22 L N -0.389 120.809 121.223 -0.042 0.000 2.042 22 L HA -0.221 4.263 4.340 0.240 0.000 0.210 22 L C 2.503 179.014 176.870 -0.598 0.000 1.076 22 L CA 1.871 56.597 54.840 -0.190 0.000 0.749 22 L CB -0.942 41.012 42.059 -0.176 0.000 0.893 22 L HN 0.281 nan 8.230 nan 0.000 0.432 23 I N -1.763 118.354 120.570 -0.754 0.000 2.179 23 I HA -0.276 4.038 4.170 0.240 0.000 0.242 23 I C 2.369 178.213 176.117 -0.456 0.000 1.088 23 I CA 0.826 61.609 61.300 -0.862 0.000 1.357 23 I CB -0.345 37.257 38.000 -0.663 0.000 1.051 23 I HN 0.001 nan 8.210 nan 0.000 0.409 24 V N 0.687 120.460 119.914 -0.236 0.000 2.332 24 V HA -0.315 3.949 4.120 0.240 0.000 0.248 24 V C 2.292 178.329 176.094 -0.096 0.000 1.055 24 V CA 2.014 64.260 62.300 -0.089 0.000 1.038 24 V CB -0.737 31.122 31.823 0.059 0.000 0.651 24 V HN 0.381 nan 8.190 nan 0.000 0.450 25 F N 1.359 121.133 119.950 -0.292 0.000 2.102 25 F HA -0.170 4.475 4.527 0.196 0.000 0.298 25 F C 2.509 178.079 175.800 -0.383 0.000 1.105 25 F CA 1.995 59.752 58.000 -0.405 0.000 1.239 25 F CB -0.438 38.009 39.000 -0.922 0.000 0.991 25 F HN 0.102 nan 8.300 nan 0.000 0.474 26 S N -0.238 115.098 115.700 -0.607 0.000 2.387 26 S HA -0.071 4.543 4.470 0.240 0.000 0.226 26 S C 1.717 176.068 174.600 -0.414 0.000 1.026 26 S CA 1.222 59.019 58.200 -0.671 0.000 0.972 26 S CB -0.131 62.488 63.200 -0.968 0.000 0.814 26 S HN 0.376 nan 8.310 nan 0.000 0.477 27 K N 0.280 120.481 120.400 -0.330 0.000 2.373 27 K HA 0.137 4.602 4.320 0.240 0.000 0.200 27 K C -0.326 176.195 176.600 -0.131 0.000 1.054 27 K CA 0.273 56.453 56.287 -0.178 0.000 1.065 27 K CB 0.444 32.858 32.500 -0.144 0.000 0.886 27 K HN 0.050 nan 8.250 nan 0.000 0.546 28 D N 2.352 122.664 120.400 -0.148 0.000 2.751 28 D HA -0.217 4.567 4.640 0.240 0.000 0.233 28 D C -0.858 175.418 176.300 -0.039 0.000 1.149 28 D CA 1.166 55.117 54.000 -0.082 0.000 0.682 28 D CB -0.724 40.031 40.800 -0.075 0.000 1.068 28 D HN 0.361 nan 8.370 nan 0.000 0.429 29 Q N 0.029 119.805 119.800 -0.039 0.000 2.313 29 Q HA 0.298 4.783 4.340 0.240 0.000 0.260 29 Q C -1.316 174.696 176.000 0.020 0.000 0.972 29 Q CA -0.907 54.898 55.803 0.004 0.000 0.886 29 Q CB 0.630 29.361 28.738 -0.013 0.000 1.373 29 Q HN 0.124 nan 8.270 nan 0.000 0.416 30 F N 6.435 126.346 119.950 -0.065 0.000 2.506 30 F HA 0.349 4.836 4.527 -0.067 0.000 0.371 30 F C -1.918 173.847 175.800 -0.058 0.000 1.078 30 F CA -1.640 56.319 58.000 -0.068 0.000 1.195 30 F CB 0.812 39.780 39.000 -0.052 0.000 1.099 30 F HN 0.343 nan 8.300 nan 0.000 0.548 31 P HA 0.091 nan 4.420 nan 0.000 0.275 31 P C -0.145 176.896 177.300 -0.432 0.000 1.276 31 P CA 0.131 62.959 63.100 -0.454 0.000 0.782 31 P CB 1.199 32.649 31.700 -0.417 0.000 0.851 32 E N 2.258 122.368 120.200 -0.149 0.000 2.047 32 E HA -0.092 4.402 4.350 0.240 0.000 0.191 32 E C 1.383 177.956 176.600 -0.045 0.000 0.987 32 E CA 1.354 57.731 56.400 -0.038 0.000 0.799 32 E CB -0.203 29.514 29.700 0.029 0.000 0.752 32 E HN 0.219 nan 8.360 nan 0.000 0.449 33 V N -2.221 117.679 119.914 -0.024 0.000 3.029 33 V HA 0.194 4.458 4.120 0.240 0.000 0.230 33 V C -0.646 175.503 176.094 0.092 0.000 1.254 33 V CA 0.088 62.409 62.300 0.034 0.000 1.276 33 V CB 0.638 32.486 31.823 0.043 0.000 1.080 33 V HN 0.190 nan 8.190 nan 0.000 0.495 34 Y N -0.126 120.130 120.300 -0.073 0.000 2.470 34 Y HA 0.681 5.379 4.550 0.246 0.000 0.341 34 Y C -1.433 174.412 175.900 -0.093 0.000 1.021 34 Y CA -0.788 57.274 58.100 -0.064 0.000 1.025 34 Y CB 2.152 40.589 38.460 -0.039 0.000 1.266 34 Y HN -0.146 nan 8.280 nan 0.000 0.448 35 V N 7.989 127.425 119.914 -0.797 0.000 2.443 35 V HA 0.449 4.714 4.120 0.240 0.000 0.293 35 V C -2.187 173.346 176.094 -0.935 0.000 1.021 35 V CA -1.580 60.306 62.300 -0.689 0.000 0.848 35 V CB 1.419 32.999 31.823 -0.404 0.000 0.998 35 V HN 0.697 nan 8.190 nan 0.000 0.424 36 P HA 0.231 nan 4.420 nan 0.000 0.274 36 P C 0.829 177.996 177.300 -0.222 0.000 1.246 36 P CA -0.146 62.742 63.100 -0.353 0.000 0.795 36 P CB 1.009 32.721 31.700 0.021 0.000 1.006 37 T N -0.488 113.971 114.554 -0.158 0.000 2.746 37 T HA -0.021 4.474 4.350 0.240 0.000 0.267 37 T C 0.959 175.485 174.700 -0.291 0.000 1.039 37 T CA 1.404 63.367 62.100 -0.228 0.000 1.142 37 T CB -0.352 68.358 68.868 -0.263 0.000 0.866 37 T HN 0.516 nan 8.240 nan 0.000 0.444 38 V N -1.438 118.334 119.914 -0.237 0.000 2.789 38 V HA 0.700 4.964 4.120 0.240 0.000 0.311 38 V C -0.498 175.617 176.094 0.036 0.000 1.073 38 V CA -1.855 60.362 62.300 -0.137 0.000 0.921 38 V CB 1.382 33.085 31.823 -0.200 0.000 1.009 38 V HN 0.089 nan 8.190 nan 0.000 0.426 39 F N 4.361 124.256 119.950 -0.092 0.000 2.553 39 F HA 0.319 5.035 4.527 0.315 0.000 0.356 39 F C 1.131 176.915 175.800 -0.026 0.000 1.142 39 F CA -0.434 57.529 58.000 -0.061 0.000 1.322 39 F CB 0.626 39.583 39.000 -0.072 0.000 1.126 39 F HN 0.975 nan 8.300 nan 0.000 0.599 40 E N 3.961 123.836 120.200 -0.542 0.000 2.459 40 E HA -0.118 4.377 4.350 0.240 0.000 0.264 40 E C -0.545 175.718 176.600 -0.562 0.000 1.055 40 E CA -0.483 55.608 56.400 -0.514 0.000 0.957 40 E CB 0.042 29.461 29.700 -0.470 0.000 0.952 40 E HN 0.496 nan 8.360 nan 0.000 0.448 41 N N 1.356 119.857 118.700 -0.332 0.000 2.359 41 N HA 0.003 4.887 4.740 0.240 0.000 0.261 41 N C -1.362 174.012 175.510 -0.227 0.000 1.267 41 N CA 0.650 53.528 53.050 -0.287 0.000 0.864 41 N CB -0.185 38.145 38.487 -0.263 0.000 1.063 41 N HN 0.441 nan 8.380 nan 0.000 0.474 42 Y N 1.332 121.465 120.300 -0.278 0.000 2.482 42 Y HA 0.475 5.187 4.550 0.271 0.000 0.334 42 Y C -1.158 174.724 175.900 -0.029 0.000 1.091 42 Y CA -0.844 57.155 58.100 -0.168 0.000 1.027 42 Y CB 1.245 39.619 38.460 -0.142 0.000 1.306 42 Y HN 0.383 nan 8.280 nan 0.000 0.446 43 I N 5.127 125.532 120.570 -0.274 0.000 2.382 43 I HA 0.676 4.990 4.170 0.240 0.000 0.286 43 I C -0.390 175.715 176.117 -0.020 0.000 1.002 43 I CA -0.769 60.504 61.300 -0.046 0.000 1.135 43 I CB 1.594 39.545 38.000 -0.081 0.000 1.288 43 I HN 0.715 nan 8.210 nan 0.000 0.448 44 A N 5.474 128.442 122.820 0.247 0.000 2.303 44 A HA 0.557 5.021 4.320 0.240 0.000 0.317 44 A C -0.729 176.936 177.584 0.136 0.000 1.149 44 A CA -0.616 51.562 52.037 0.235 0.000 0.822 44 A CB 0.543 19.717 19.000 0.290 0.000 1.131 44 A HN 0.639 nan 8.150 nan 0.000 0.493 45 D N 1.097 121.532 120.400 0.058 0.000 2.193 45 D HA 0.522 5.306 4.640 0.240 0.000 0.244 45 D C -0.984 175.367 176.300 0.086 0.000 1.064 45 D CA 0.313 54.349 54.000 0.059 0.000 0.845 45 D CB 2.108 42.917 40.800 0.015 0.000 1.148 45 D HN 0.464 nan 8.370 nan 0.000 0.464 46 I N 0.715 121.364 120.570 0.132 0.000 2.656 46 I HA 0.163 4.477 4.170 0.240 0.000 0.292 46 I C -1.013 175.171 176.117 0.111 0.000 1.144 46 I CA -0.651 60.748 61.300 0.164 0.000 1.038 46 I CB 2.505 40.677 38.000 0.287 0.000 1.244 46 I HN 0.140 nan 8.210 nan 0.000 0.420 47 E N 6.238 126.495 120.200 0.094 0.000 2.156 47 E HA 0.574 5.068 4.350 0.240 0.000 0.279 47 E C -1.784 174.861 176.600 0.075 0.000 0.965 47 E CA -0.587 55.856 56.400 0.072 0.000 0.789 47 E CB 1.849 31.580 29.700 0.052 0.000 1.098 47 E HN 0.395 nan 8.360 nan 0.000 0.397 48 V N 4.584 124.537 119.914 0.065 0.000 2.569 48 V HA 0.126 4.390 4.120 0.240 0.000 0.301 48 V C -0.749 175.374 176.094 0.048 0.000 1.044 48 V CA -0.853 61.483 62.300 0.060 0.000 0.874 48 V CB 1.803 33.663 31.823 0.062 0.000 1.002 48 V HN 0.853 nan 8.190 nan 0.000 0.424 49 D N 3.866 124.293 120.400 0.045 0.000 2.708 49 D HA -0.184 4.601 4.640 0.240 0.000 0.236 49 D C 1.347 177.668 176.300 0.034 0.000 1.146 49 D CA 1.766 55.789 54.000 0.039 0.000 0.662 49 D CB -1.097 39.727 40.800 0.041 0.000 1.059 49 D HN 1.542 nan 8.370 nan 0.000 0.428 50 G N -0.613 108.207 108.800 0.034 0.000 2.166 50 G HA2 -0.395 3.710 3.960 0.240 0.000 0.260 50 G HA3 -0.395 3.710 3.960 0.240 0.000 0.260 50 G C 0.278 175.196 174.900 0.030 0.000 0.986 50 G CA 0.957 46.074 45.100 0.030 0.000 0.683 50 G HN 0.513 nan 8.290 nan 0.000 0.527 51 K N -0.282 120.139 120.400 0.034 0.000 2.182 51 K HA 0.524 4.988 4.320 0.240 0.000 0.262 51 K C 0.029 176.653 176.600 0.039 0.000 0.957 51 K CA -0.763 55.544 56.287 0.034 0.000 0.842 51 K CB 1.267 33.788 32.500 0.034 0.000 1.099 51 K HN 0.110 nan 8.250 nan 0.000 0.438 52 Q N 2.416 122.237 119.800 0.036 0.000 2.279 52 Q HA 0.375 4.859 4.340 0.240 0.000 0.256 52 Q C -1.370 174.657 176.000 0.044 0.000 0.937 52 Q CA -0.340 55.487 55.803 0.040 0.000 0.933 52 Q CB 1.396 30.152 28.738 0.030 0.000 1.189 52 Q HN 0.415 nan 8.270 nan 0.000 0.417 53 V N 2.884 122.833 119.914 0.058 0.000 2.841 53 V HA 0.583 4.847 4.120 0.240 0.000 0.310 53 V C -1.567 174.576 176.094 0.082 0.000 1.090 53 V CA -0.592 61.747 62.300 0.065 0.000 0.930 53 V CB 2.366 34.227 31.823 0.064 0.000 1.014 53 V HN 0.909 nan 8.190 nan 0.000 0.425 54 E N 5.086 125.332 120.200 0.078 0.000 2.133 54 E HA 0.502 4.996 4.350 0.240 0.000 0.274 54 E C -1.487 175.186 176.600 0.122 0.000 0.930 54 E CA -0.748 55.705 56.400 0.088 0.000 0.770 54 E CB 2.122 31.856 29.700 0.058 0.000 1.104 54 E HN 0.485 nan 8.360 nan 0.000 0.403 55 L N 2.839 124.164 121.223 0.172 0.000 2.277 55 L HA 0.326 4.810 4.340 0.240 0.000 0.284 55 L C -0.249 176.774 176.870 0.255 0.000 1.028 55 L CA -0.379 54.594 54.840 0.221 0.000 0.835 55 L CB 1.005 43.240 42.059 0.294 0.000 1.215 55 L HN 0.614 nan 8.230 nan 0.000 0.425 56 A N 5.805 128.780 122.820 0.259 0.000 2.451 56 A HA 0.449 4.913 4.320 0.240 0.000 0.266 56 A C -0.188 177.661 177.584 0.442 0.000 1.119 56 A CA -0.128 52.103 52.037 0.324 0.000 0.786 56 A CB -0.292 18.961 19.000 0.422 0.000 1.061 56 A HN 0.659 nan 8.150 nan 0.000 0.503 57 L N 3.204 124.654 121.223 0.378 0.000 2.272 57 L HA 0.249 4.733 4.340 0.240 0.000 0.284 57 L C -1.090 175.984 176.870 0.341 0.000 1.045 57 L CA -0.291 54.792 54.840 0.406 0.000 0.842 57 L CB 0.470 42.780 42.059 0.418 0.000 1.224 57 L HN 0.755 nan 8.230 nan 0.000 0.430 58 W N 2.636 124.011 121.300 0.125 0.000 2.317 58 W HA 0.251 5.052 4.660 0.235 0.000 0.327 58 W C 0.465 177.020 176.519 0.059 0.000 1.036 58 W CA -0.518 56.871 57.345 0.074 0.000 1.419 58 W CB 0.410 29.890 29.460 0.033 0.000 1.253 58 W HN 0.335 nan 8.180 nan 0.000 0.392 59 D N 1.797 122.317 120.400 0.200 0.000 2.304 59 D HA 0.362 5.146 4.640 0.240 0.000 0.247 59 D C 0.268 176.615 176.300 0.078 0.000 1.089 59 D CA 0.374 54.447 54.000 0.120 0.000 0.910 59 D CB 1.258 42.117 40.800 0.098 0.000 1.199 59 D HN 0.314 nan 8.370 nan 0.000 0.426 60 T N -0.795 113.770 114.554 0.019 0.000 2.865 60 T HA 0.883 5.378 4.350 0.240 0.000 0.294 60 T C -0.711 173.957 174.700 -0.053 0.000 1.119 60 T CA -0.628 61.478 62.100 0.011 0.000 1.007 60 T CB 1.653 70.535 68.868 0.023 0.000 1.225 60 T HN 0.459 nan 8.240 nan 0.000 0.515 61 A N -0.572 122.245 122.820 -0.004 0.000 2.534 61 A HA 0.925 5.389 4.320 0.240 0.000 0.300 61 A C 0.445 178.129 177.584 0.167 0.000 1.223 61 A CA -0.381 51.650 52.037 -0.011 0.000 0.666 61 A CB 0.676 19.510 19.000 -0.277 0.000 1.316 61 A HN 1.647 nan 8.150 nan 0.000 0.468 62 G N -0.923 107.978 108.800 0.169 0.000 3.443 62 G HA2 0.303 4.407 3.960 0.240 0.000 0.252 62 G HA3 0.303 4.407 3.960 0.240 0.000 0.252 62 G C 0.025 175.033 174.900 0.180 0.000 1.015 62 G CA 0.260 45.488 45.100 0.213 0.000 0.891 62 G HN 0.701 nan 8.290 nan 0.000 0.510 63 Q N 0.932 120.846 119.800 0.190 0.000 3.027 63 Q HA 0.524 5.008 4.340 0.240 0.000 0.260 63 Q C 0.181 176.272 176.000 0.152 0.000 1.379 63 Q CA 0.017 55.915 55.803 0.158 0.000 1.038 63 Q CB 0.205 29.024 28.738 0.135 0.000 1.578 63 Q HN 0.538 nan 8.270 nan 0.000 0.571 64 E N 0.006 120.275 120.200 0.114 0.000 3.943 64 E HA -0.204 4.290 4.350 0.240 0.000 0.159 64 E C 0.209 176.836 176.600 0.045 0.000 1.001 64 E CA 1.366 57.808 56.400 0.071 0.000 2.707 64 E CB -1.139 28.596 29.700 0.058 0.000 1.555 64 E HN 0.543 nan 8.360 nan 0.000 0.602 65 D N -0.991 119.421 120.400 0.021 0.000 2.431 65 D HA 0.119 4.904 4.640 0.240 0.000 0.227 65 D C 1.471 177.720 176.300 -0.086 0.000 1.030 65 D CA 0.525 54.485 54.000 -0.066 0.000 0.897 65 D CB -0.115 40.593 40.800 -0.153 0.000 1.058 65 D HN 0.215 nan 8.370 nan 0.000 0.500 66 Y N 2.304 122.625 120.300 0.035 0.000 2.274 66 Y HA -0.181 4.519 4.550 0.250 0.000 0.290 66 Y C 2.129 178.057 175.900 0.048 0.000 1.145 66 Y CA 1.319 59.441 58.100 0.038 0.000 1.203 66 Y CB -0.063 38.423 38.460 0.043 0.000 0.984 66 Y HN 0.032 nan 8.280 nan 0.000 0.533 67 D N 0.331 120.849 120.400 0.198 0.000 2.117 67 D HA -0.196 4.588 4.640 0.240 0.000 0.197 67 D C 1.729 178.087 176.300 0.097 0.000 0.987 67 D CA 1.435 55.527 54.000 0.153 0.000 0.829 67 D CB -0.603 40.276 40.800 0.133 0.000 0.961 67 D HN 0.295 nan 8.370 nan 0.000 0.460 68 R N -0.595 119.941 120.500 0.062 0.000 2.115 68 R HA 0.079 4.564 4.340 0.240 0.000 0.226 68 R C 2.328 178.638 176.300 0.016 0.000 1.100 68 R CA 0.391 56.513 56.100 0.036 0.000 0.980 68 R CB -0.331 29.982 30.300 0.021 0.000 0.875 68 R HN 0.163 nan 8.270 nan 0.000 0.445 69 L N 1.357 122.588 121.223 0.014 0.000 2.201 69 L HA -0.083 4.401 4.340 0.240 0.000 0.212 69 L C 2.351 179.220 176.870 -0.002 0.000 1.105 69 L CA 1.480 56.325 54.840 0.008 0.000 0.775 69 L CB -0.383 41.679 42.059 0.004 0.000 0.913 69 L HN 0.004 nan 8.230 nan 0.000 0.440 70 R N 0.180 120.684 120.500 0.007 0.000 2.082 70 R HA -0.131 4.353 4.340 0.240 0.000 0.234 70 R C -0.501 175.600 176.300 -0.332 0.000 1.136 70 R CA 2.105 58.154 56.100 -0.085 0.000 0.935 70 R CB -1.455 28.868 30.300 0.039 0.000 0.842 70 R HN 0.320 nan 8.270 nan 0.000 0.430 71 P HA -0.154 nan 4.420 nan 0.000 0.217 71 P C 1.091 178.158 177.300 -0.389 0.000 1.148 71 P CA 1.081 63.854 63.100 -0.545 0.000 0.828 71 P CB -0.098 31.255 31.700 -0.578 0.000 0.783 72 L N -0.399 120.710 121.223 -0.189 0.000 2.450 72 L HA -0.061 4.424 4.340 0.240 0.000 0.224 72 L C 2.205 179.039 176.870 -0.059 0.000 1.149 72 L CA 1.623 56.421 54.840 -0.071 0.000 0.816 72 L CB -1.539 40.518 42.059 -0.003 0.000 0.932 72 L HN -0.063 nan 8.230 nan 0.000 0.449 73 S N -2.372 113.224 115.700 -0.174 0.000 2.528 73 S HA 0.019 4.633 4.470 0.240 0.000 0.219 73 S C 1.555 175.930 174.600 -0.375 0.000 0.985 73 S CA -0.017 58.089 58.200 -0.156 0.000 0.914 73 S CB -0.157 63.023 63.200 -0.034 0.000 0.776 73 S HN 0.338 nan 8.310 nan 0.000 0.526 74 Y N 1.604 121.796 120.300 -0.180 0.000 2.337 74 Y HA 0.150 4.844 4.550 0.239 0.000 0.293 74 Y C -1.767 174.036 175.900 -0.162 0.000 1.123 74 Y CA -1.136 56.868 58.100 -0.159 0.000 1.201 74 Y CB -1.959 36.456 38.460 -0.075 0.000 1.011 74 Y HN 0.126 nan 8.280 nan 0.000 0.545 75 P HA -0.051 nan 4.420 nan 0.000 0.261 75 P C -0.058 177.175 177.300 -0.111 0.000 1.173 75 P CA 1.205 64.291 63.100 -0.022 0.000 0.760 75 P CB 0.198 31.890 31.700 -0.014 0.000 0.783 76 D N -0.266 120.095 120.400 -0.066 0.000 3.012 76 D HA -0.132 4.652 4.640 0.240 0.000 0.222 76 D C -0.385 175.839 176.300 -0.127 0.000 1.167 76 D CA 1.146 55.097 54.000 -0.081 0.000 0.854 76 D CB -2.045 38.713 40.800 -0.069 0.000 1.107 76 D HN 0.329 nan 8.370 nan 0.000 0.421 77 T N 0.787 115.261 114.554 -0.133 0.000 2.916 77 T HA 0.062 4.556 4.350 0.240 0.000 0.303 77 T C 1.227 175.884 174.700 -0.071 0.000 1.025 77 T CA -0.031 61.988 62.100 -0.135 0.000 1.142 77 T CB 1.080 69.913 68.868 -0.059 0.000 0.947 77 T HN -0.015 nan 8.240 nan 0.000 0.544 78 D N 1.025 121.385 120.400 -0.066 0.000 2.338 78 D HA 0.183 4.967 4.640 0.240 0.000 0.208 78 D C 0.392 176.658 176.300 -0.057 0.000 0.997 78 D CA 0.484 54.456 54.000 -0.047 0.000 0.880 78 D CB 0.701 41.481 40.800 -0.034 0.000 0.980 78 D HN 0.281 nan 8.370 nan 0.000 0.509 79 V N 1.019 120.901 119.914 -0.052 0.000 3.077 79 V HA 0.286 4.551 4.120 0.240 0.000 0.299 79 V C -1.913 174.161 176.094 -0.034 0.000 1.276 79 V CA -0.798 61.460 62.300 -0.069 0.000 0.993 79 V CB 2.788 34.539 31.823 -0.121 0.000 1.076 79 V HN -0.172 nan 8.190 nan 0.000 0.434 80 I N 6.101 126.655 120.570 -0.026 0.000 2.404 80 I HA 0.448 4.762 4.170 0.240 0.000 0.293 80 I C -0.406 175.688 176.117 -0.038 0.000 0.992 80 I CA -0.500 60.806 61.300 0.009 0.000 1.149 80 I CB 1.770 39.804 38.000 0.056 0.000 1.315 80 I HN 0.481 nan 8.210 nan 0.000 0.446 81 L N 6.628 127.815 121.223 -0.061 0.000 2.257 81 L HA 0.466 4.950 4.340 0.240 0.000 0.290 81 L C 0.040 176.859 176.870 -0.085 0.000 1.044 81 L CA -0.102 54.668 54.840 -0.117 0.000 0.810 81 L CB 1.097 43.031 42.059 -0.209 0.000 1.193 81 L HN 0.504 nan 8.230 nan 0.000 0.425 82 M N 4.354 123.921 119.600 -0.055 0.000 2.047 82 M HA 0.389 5.013 4.480 0.240 0.000 0.342 82 M C -1.214 175.058 176.300 -0.048 0.000 1.058 82 M CA -0.248 55.023 55.300 -0.048 0.000 0.991 82 M CB 0.789 33.426 32.600 0.062 0.000 1.474 82 M HN 0.641 nan 8.290 nan 0.000 0.419 83 C N 5.405 124.611 119.300 -0.157 0.000 2.391 83 C HA 0.806 5.410 4.460 0.240 0.000 0.339 83 C C -0.279 174.696 174.990 -0.025 0.000 1.205 83 C CA -0.652 58.275 59.018 -0.152 0.000 1.937 83 C CB 0.572 28.184 27.740 -0.213 0.000 2.341 83 C HN 0.872 nan 8.230 nan 0.000 0.516 84 F N -0.097 119.829 119.950 -0.040 0.000 2.675 84 F HA 0.800 5.484 4.527 0.262 0.000 0.324 84 F C -0.318 175.489 175.800 0.011 0.000 1.106 84 F CA -0.893 57.109 58.000 0.002 0.000 0.970 84 F CB 1.047 40.080 39.000 0.054 0.000 1.385 84 F HN 0.420 nan 8.300 nan 0.000 0.489 85 S N 0.841 116.636 115.700 0.159 0.000 2.451 85 S HA 0.484 5.098 4.470 0.240 0.000 0.301 85 S C 0.748 175.481 174.600 0.222 0.000 1.116 85 S CA -0.751 57.475 58.200 0.044 0.000 1.093 85 S CB 0.673 63.911 63.200 0.062 0.000 1.017 85 S HN 0.725 nan 8.310 nan 0.000 0.482 86 I N 2.730 123.361 120.570 0.101 0.000 2.567 86 I HA -0.118 4.196 4.170 0.240 0.000 0.257 86 I C 1.857 178.061 176.117 0.145 0.000 1.184 86 I CA 1.146 62.566 61.300 0.198 0.000 1.451 86 I CB -0.122 37.942 38.000 0.106 0.000 1.089 86 I HN 0.730 nan 8.210 nan 0.000 0.441 87 D N -0.423 120.036 120.400 0.098 0.000 2.328 87 D HA -0.061 4.723 4.640 0.240 0.000 0.226 87 D C 0.666 177.013 176.300 0.079 0.000 1.066 87 D CA 0.275 54.318 54.000 0.072 0.000 0.861 87 D CB 0.198 41.029 40.800 0.050 0.000 0.912 87 D HN 0.093 nan 8.370 nan 0.000 0.521 88 S N 0.305 116.077 115.700 0.120 0.000 2.389 88 S HA 0.394 5.008 4.470 0.240 0.000 0.201 88 S C -2.160 172.512 174.600 0.120 0.000 1.422 88 S CA -1.204 57.063 58.200 0.112 0.000 1.216 88 S CB 1.472 64.744 63.200 0.119 0.000 1.130 88 S HN -0.266 nan 8.310 nan 0.000 0.465 89 P HA -0.146 nan 4.420 nan 0.000 0.216 89 P C 0.951 178.261 177.300 0.017 0.000 1.154 89 P CA 1.226 64.341 63.100 0.024 0.000 0.865 89 P CB 0.155 31.861 31.700 0.010 0.000 0.789 90 D N -0.876 119.549 120.400 0.042 0.000 2.126 90 D HA -0.169 4.615 4.640 0.240 0.000 0.190 90 D C 2.109 178.460 176.300 0.085 0.000 1.001 90 D CA 2.087 56.118 54.000 0.053 0.000 0.841 90 D CB -0.830 40.009 40.800 0.065 0.000 0.949 90 D HN 0.223 nan 8.370 nan 0.000 0.446 91 S N -0.076 115.702 115.700 0.130 0.000 2.399 91 S HA -0.148 4.467 4.470 0.240 0.000 0.231 91 S C 2.015 176.723 174.600 0.181 0.000 1.022 91 S CA 0.657 58.982 58.200 0.208 0.000 0.983 91 S CB -0.498 62.853 63.200 0.253 0.000 0.803 91 S HN 0.229 nan 8.310 nan 0.000 0.480 92 L N 1.954 123.183 121.223 0.009 0.000 2.056 92 L HA 0.042 4.526 4.340 0.240 0.000 0.207 92 L C 2.462 179.254 176.870 -0.130 0.000 1.078 92 L CA 1.855 56.515 54.840 -0.300 0.000 0.749 92 L CB -0.762 40.958 42.059 -0.564 0.000 0.901 92 L HN 0.161 nan 8.230 nan 0.000 0.433 93 E N -0.244 119.925 120.200 -0.052 0.000 2.204 93 E HA -0.153 4.341 4.350 0.240 0.000 0.194 93 E C 1.773 178.386 176.600 0.022 0.000 0.989 93 E CA 0.693 57.078 56.400 -0.026 0.000 0.824 93 E CB -0.398 29.292 29.700 -0.017 0.000 0.756 93 E HN 0.569 nan 8.360 nan 0.000 0.477 94 N N 0.864 119.616 118.700 0.087 0.000 2.512 94 N HA -0.066 4.818 4.740 0.240 0.000 0.183 94 N C 1.697 177.344 175.510 0.228 0.000 1.073 94 N CA 0.261 53.389 53.050 0.130 0.000 0.911 94 N CB 0.007 38.628 38.487 0.223 0.000 0.964 94 N HN 0.177 nan 8.380 nan 0.000 0.447 95 I N 1.910 122.626 120.570 0.243 0.000 2.113 95 I HA -0.180 4.134 4.170 0.240 0.000 0.238 95 I C -0.608 175.606 176.117 0.162 0.000 1.070 95 I CA 1.604 63.069 61.300 0.274 0.000 1.332 95 I CB -2.222 35.868 38.000 0.150 0.000 1.044 95 I HN 0.067 nan 8.210 nan 0.000 0.402 96 P HA -0.081 nan 4.420 nan 0.000 0.224 96 P C 1.278 178.582 177.300 0.007 0.000 1.157 96 P CA 1.241 64.361 63.100 0.032 0.000 0.799 96 P CB 0.041 31.741 31.700 -0.001 0.000 0.809 97 E N 0.070 120.265 120.200 -0.008 0.000 2.122 97 E HA -0.061 4.433 4.350 0.240 0.000 0.190 97 E C 1.901 178.440 176.600 -0.102 0.000 0.977 97 E CA 0.969 57.341 56.400 -0.048 0.000 0.820 97 E CB 0.142 29.814 29.700 -0.046 0.000 0.770 97 E HN 0.370 nan 8.360 nan 0.000 0.462 98 K N -1.012 119.290 120.400 -0.165 0.000 2.410 98 K HA 0.029 4.493 4.320 0.240 0.000 0.204 98 K C 1.805 178.194 176.600 -0.351 0.000 1.268 98 K CA -0.030 56.036 56.287 -0.368 0.000 0.896 98 K CB -0.174 31.927 32.500 -0.665 0.000 1.401 98 K HN -0.050 nan 8.250 nan 0.000 0.479 99 W N 1.601 122.946 121.300 0.076 0.000 2.409 99 W HA -0.032 4.782 4.660 0.256 0.000 0.299 99 W C 2.110 178.676 176.519 0.078 0.000 1.203 99 W CA 1.229 58.633 57.345 0.098 0.000 1.298 99 W CB -0.267 29.259 29.460 0.110 0.000 1.127 99 W HN 0.105 nan 8.180 nan 0.000 0.528 100 T N 0.295 114.986 114.554 0.230 0.000 2.770 100 T HA -0.094 4.400 4.350 0.240 0.000 0.263 100 T C -0.729 174.020 174.700 0.082 0.000 1.039 100 T CA 1.374 63.561 62.100 0.146 0.000 1.142 100 T CB -1.572 67.359 68.868 0.105 0.000 0.868 100 T HN -0.085 nan 8.240 nan 0.000 0.435 101 P HA -0.082 nan 4.420 nan 0.000 0.215 101 P C 1.435 178.749 177.300 0.024 0.000 1.153 101 P CA 1.100 64.203 63.100 0.004 0.000 0.853 101 P CB 0.018 31.695 31.700 -0.039 0.000 0.788 102 E N -0.359 119.879 120.200 0.064 0.000 2.031 102 E HA -0.145 4.349 4.350 0.240 0.000 0.193 102 E C 1.820 178.512 176.600 0.154 0.000 0.994 102 E CA 1.284 57.787 56.400 0.171 0.000 0.800 102 E CB -0.418 29.436 29.700 0.256 0.000 0.752 102 E HN -0.083 nan 8.360 nan 0.000 0.447 103 V N 1.554 121.525 119.914 0.094 0.000 2.358 103 V HA -0.217 4.047 4.120 0.240 0.000 0.246 103 V C 2.367 178.422 176.094 -0.064 0.000 1.047 103 V CA 1.672 63.932 62.300 -0.066 0.000 1.035 103 V CB -0.436 31.422 31.823 0.058 0.000 0.658 103 V HN 0.204 nan 8.190 nan 0.000 0.452 104 K N -0.412 119.987 120.400 -0.002 0.000 2.147 104 K HA -0.208 4.256 4.320 0.240 0.000 0.205 104 K C 2.084 178.652 176.600 -0.055 0.000 1.049 104 K CA 1.739 58.015 56.287 -0.018 0.000 0.936 104 K CB -0.518 31.985 32.500 0.004 0.000 0.722 104 K HN 0.652 nan 8.250 nan 0.000 0.446 105 H N -0.279 118.684 119.070 -0.178 0.000 2.299 105 H HA -0.049 4.651 4.556 0.240 0.000 0.302 105 H C 1.597 176.696 175.328 -0.382 0.000 1.078 105 H CA 1.816 57.670 56.048 -0.323 0.000 1.323 105 H CB -0.131 29.340 29.762 -0.486 0.000 1.381 105 H HN 0.049 nan 8.280 nan 0.000 0.498 106 F N -0.959 118.849 119.950 -0.238 0.000 2.512 106 F HA 0.140 4.812 4.527 0.241 0.000 0.296 106 F C 1.128 176.775 175.800 -0.254 0.000 1.110 106 F CA 0.325 58.151 58.000 -0.291 0.000 1.446 106 F CB 0.303 39.097 39.000 -0.343 0.000 1.092 106 F HN 0.151 nan 8.300 nan 0.000 0.554 107 C N 2.197 121.435 119.300 -0.103 0.000 3.401 107 C HA 0.341 4.945 4.460 0.240 0.000 0.204 107 C C -2.226 172.729 174.990 -0.059 0.000 1.522 107 C CA -1.682 57.295 59.018 -0.068 0.000 1.409 107 C CB -0.995 26.700 27.740 -0.074 0.000 1.967 107 C HN -0.025 nan 8.230 nan 0.000 0.496 108 P HA 0.161 nan 4.420 nan 0.000 0.271 108 P C 0.309 177.593 177.300 -0.028 0.000 1.216 108 P CA 0.967 64.037 63.100 -0.051 0.000 0.776 108 P CB 0.533 32.193 31.700 -0.066 0.000 0.881 109 N N -1.417 117.276 118.700 -0.012 0.000 2.965 109 N HA -0.111 4.774 4.740 0.240 0.000 0.232 109 N C -0.338 175.175 175.510 0.007 0.000 0.913 109 N CA 0.616 53.667 53.050 0.001 0.000 0.981 109 N CB -1.807 36.679 38.487 -0.002 0.000 1.077 109 N HN 0.235 nan 8.380 nan 0.000 0.589 110 V N 3.548 123.462 119.914 -0.001 0.000 2.488 110 V HA 0.260 4.525 4.120 0.240 0.000 0.277 110 V C -1.467 174.633 176.094 0.010 0.000 1.046 110 V CA -0.888 61.409 62.300 -0.004 0.000 0.986 110 V CB 1.096 32.914 31.823 -0.009 0.000 0.989 110 V HN 0.013 nan 8.190 nan 0.000 0.475 111 P HA 0.345 nan 4.420 nan 0.000 0.275 111 P C -0.759 176.546 177.300 0.009 0.000 1.227 111 P CA -0.100 63.015 63.100 0.024 0.000 0.781 111 P CB 1.038 32.705 31.700 -0.056 0.000 0.906 112 I N 3.393 124.007 120.570 0.073 0.000 2.404 112 I HA 0.292 4.606 4.170 0.240 0.000 0.293 112 I C 0.242 176.417 176.117 0.097 0.000 0.992 112 I CA -1.010 60.330 61.300 0.067 0.000 1.149 112 I CB 1.425 39.479 38.000 0.091 0.000 1.315 112 I HN 0.089 nan 8.210 nan 0.000 0.446 113 I N 6.806 127.394 120.570 0.031 0.000 2.304 113 I HA 0.213 4.527 4.170 0.240 0.000 0.291 113 I C -0.174 175.971 176.117 0.047 0.000 1.018 113 I CA -0.713 60.611 61.300 0.040 0.000 1.260 113 I CB 1.019 38.971 38.000 -0.080 0.000 1.390 113 I HN 0.358 nan 8.210 nan 0.000 0.475 114 L N 8.791 130.100 121.223 0.143 0.000 2.313 114 L HA 0.330 4.815 4.340 0.240 0.000 0.282 114 L C -0.334 176.631 176.870 0.158 0.000 1.092 114 L CA 0.249 55.227 54.840 0.231 0.000 0.831 114 L CB 0.864 43.151 42.059 0.381 0.000 1.159 114 L HN 0.312 nan 8.230 nan 0.000 0.442 115 V N 4.952 124.875 119.914 0.015 0.000 2.409 115 V HA 0.575 4.839 4.120 0.240 0.000 0.291 115 V C 0.611 176.381 176.094 -0.541 0.000 1.020 115 V CA -0.484 61.671 62.300 -0.242 0.000 0.848 115 V CB 1.364 33.022 31.823 -0.275 0.000 0.990 115 V HN 0.890 nan 8.190 nan 0.000 0.430 116 G N 3.758 112.155 108.800 -0.671 0.000 2.404 116 G HA2 0.350 4.455 3.960 0.240 0.000 0.316 116 G HA3 0.350 4.455 3.960 0.240 0.000 0.316 116 G C -0.157 174.395 174.900 -0.579 0.000 1.074 116 G CA -0.406 44.032 45.100 -1.103 0.000 0.989 116 G HN 0.569 nan 8.290 nan 0.000 0.430 117 N N 1.165 119.551 118.700 -0.523 0.000 2.408 117 N HA 0.208 5.093 4.740 0.240 0.000 0.260 117 N C 0.569 175.978 175.510 -0.168 0.000 1.242 117 N CA -0.201 52.689 53.050 -0.268 0.000 0.959 117 N CB 0.566 38.932 38.487 -0.203 0.000 1.201 117 N HN 0.570 nan 8.380 nan 0.000 0.511 118 K N -0.671 119.665 120.400 -0.106 0.000 3.096 118 K HA -0.242 4.222 4.320 0.240 0.000 0.266 118 K C 0.612 177.176 176.600 -0.060 0.000 1.043 118 K CA 0.438 56.683 56.287 -0.070 0.000 0.758 118 K CB -0.880 31.599 32.500 -0.034 0.000 1.260 118 K HN 0.553 nan 8.250 nan 0.000 0.481 119 K N 1.861 122.217 120.400 -0.074 0.000 2.280 119 K HA -0.172 4.292 4.320 0.240 0.000 0.202 119 K C 1.559 178.136 176.600 -0.038 0.000 1.047 119 K CA 1.929 58.187 56.287 -0.049 0.000 0.942 119 K CB 0.053 32.515 32.500 -0.063 0.000 0.739 119 K HN 0.484 nan 8.250 nan 0.000 0.457 120 D N 0.664 121.029 120.400 -0.058 0.000 2.311 120 D HA -0.204 4.581 4.640 0.240 0.000 0.212 120 D C 1.553 177.834 176.300 -0.033 0.000 0.972 120 D CA 0.812 54.778 54.000 -0.057 0.000 0.887 120 D CB -0.150 40.592 40.800 -0.096 0.000 0.915 120 D HN 0.334 nan 8.370 nan 0.000 0.497 121 L N -0.308 120.903 121.223 -0.020 0.000 2.591 121 L HA 0.175 4.659 4.340 0.240 0.000 0.228 121 L C 2.652 179.531 176.870 0.014 0.000 1.133 121 L CA -0.234 54.609 54.840 0.004 0.000 0.880 121 L CB -0.203 41.865 42.059 0.016 0.000 1.033 121 L HN -0.086 nan 8.230 nan 0.000 0.450 122 R N 0.502 121.010 120.500 0.013 0.000 2.081 122 R HA -0.134 4.350 4.340 0.240 0.000 0.235 122 R C 1.668 177.978 176.300 0.017 0.000 1.131 122 R CA 1.270 57.384 56.100 0.024 0.000 0.960 122 R CB 0.172 30.490 30.300 0.030 0.000 0.856 122 R HN 0.243 nan 8.270 nan 0.000 0.436 123 Q N 0.423 120.229 119.800 0.011 0.000 2.204 123 Q HA 0.065 4.550 4.340 0.240 0.000 0.209 123 Q C -0.857 175.149 176.000 0.011 0.000 0.861 123 Q CA 0.067 55.876 55.803 0.009 0.000 0.971 123 Q CB 0.558 29.299 28.738 0.006 0.000 1.095 123 Q HN 0.299 nan 8.270 nan 0.000 0.486 124 D N 1.299 121.709 120.400 0.016 0.000 2.343 124 D HA -0.052 4.732 4.640 0.240 0.000 0.255 124 D C 1.270 177.592 176.300 0.036 0.000 1.187 124 D CA 0.056 54.073 54.000 0.028 0.000 0.875 124 D CB 0.944 41.768 40.800 0.040 0.000 1.136 124 D HN -0.073 nan 8.370 nan 0.000 0.469 125 E N 3.606 123.832 120.200 0.044 0.000 2.058 125 E HA -0.334 4.160 4.350 0.240 0.000 0.194 125 E C 1.290 177.924 176.600 0.057 0.000 0.997 125 E CA 1.471 57.897 56.400 0.043 0.000 0.801 125 E CB -0.220 29.507 29.700 0.045 0.000 0.746 125 E HN 0.821 nan 8.360 nan 0.000 0.450 126 H N 0.137 119.210 119.070 0.004 0.000 2.319 126 H HA -0.059 4.640 4.556 0.238 0.000 0.299 126 H C 2.019 177.352 175.328 0.009 0.000 1.092 126 H CA 2.881 58.933 56.048 0.006 0.000 1.302 126 H CB -0.454 29.311 29.762 0.006 0.000 1.373 126 H HN 0.097 nan 8.280 nan 0.000 0.497 127 T N 0.810 115.314 114.554 -0.082 0.000 2.684 127 T HA -0.157 4.337 4.350 0.240 0.000 0.267 127 T C 2.080 176.713 174.700 -0.112 0.000 1.036 127 T CA 1.742 63.772 62.100 -0.117 0.000 1.148 127 T CB -0.151 68.716 68.868 -0.001 0.000 0.863 127 T HN 0.382 nan 8.240 nan 0.000 0.436 128 R N 0.428 120.893 120.500 -0.058 0.000 2.081 128 R HA -0.009 4.476 4.340 0.240 0.000 0.235 128 R C 2.716 178.982 176.300 -0.058 0.000 1.131 128 R CA 1.180 57.256 56.100 -0.040 0.000 0.960 128 R CB -0.256 30.036 30.300 -0.014 0.000 0.856 128 R HN 0.318 nan 8.270 nan 0.000 0.436 129 R N 1.001 121.455 120.500 -0.077 0.000 2.066 129 R HA -0.132 4.352 4.340 0.240 0.000 0.232 129 R C 1.888 178.126 176.300 -0.102 0.000 1.131 129 R CA 1.353 57.410 56.100 -0.072 0.000 0.955 129 R CB 0.042 30.311 30.300 -0.052 0.000 0.851 129 R HN 0.111 nan 8.270 nan 0.000 0.432 130 E N 0.860 120.942 120.200 -0.196 0.000 2.058 130 E HA -0.206 4.288 4.350 0.240 0.000 0.194 130 E C 2.119 178.663 176.600 -0.093 0.000 0.997 130 E CA 1.262 57.554 56.400 -0.180 0.000 0.801 130 E CB -0.245 29.267 29.700 -0.312 0.000 0.746 130 E HN 0.420 nan 8.360 nan 0.000 0.450 131 L N 0.362 121.537 121.223 -0.080 0.000 2.093 131 L HA -0.122 4.362 4.340 0.240 0.000 0.208 131 L C 2.531 179.384 176.870 -0.029 0.000 1.085 131 L CA 0.892 55.708 54.840 -0.040 0.000 0.755 131 L CB -0.500 41.544 42.059 -0.025 0.000 0.904 131 L HN 0.056 nan 8.230 nan 0.000 0.435 132 A N 1.367 124.168 122.820 -0.033 0.000 1.940 132 A HA -0.263 4.201 4.320 0.240 0.000 0.219 132 A C 2.280 179.853 177.584 -0.018 0.000 1.176 132 A CA 2.116 54.140 52.037 -0.022 0.000 0.631 132 A CB -0.486 18.502 19.000 -0.021 0.000 0.814 132 A HN 0.551 nan 8.150 nan 0.000 0.446 133 K N -1.294 119.093 120.400 -0.022 0.000 2.362 133 K HA -0.035 4.430 4.320 0.240 0.000 0.200 133 K C 1.104 177.698 176.600 -0.010 0.000 1.046 133 K CA 1.476 57.755 56.287 -0.014 0.000 0.952 133 K CB -0.136 32.355 32.500 -0.015 0.000 0.753 133 K HN 0.328 nan 8.250 nan 0.000 0.466 134 M N 1.086 120.679 119.600 -0.012 0.000 2.431 134 M HA 0.172 4.796 4.480 0.240 0.000 0.237 134 M C -0.379 175.917 176.300 -0.007 0.000 1.130 134 M CA 0.362 55.658 55.300 -0.007 0.000 1.002 134 M CB -0.193 32.404 32.600 -0.005 0.000 1.524 134 M HN 0.139 nan 8.290 nan 0.000 0.482 135 K N 1.067 121.462 120.400 -0.008 0.000 3.071 135 K HA -0.214 4.250 4.320 0.240 0.000 0.265 135 K C -0.194 176.402 176.600 -0.008 0.000 1.060 135 K CA 0.714 56.997 56.287 -0.008 0.000 0.767 135 K CB -1.428 31.068 32.500 -0.006 0.000 1.241 135 K HN 0.549 nan 8.250 nan 0.000 0.486 136 Q N 0.063 119.858 119.800 -0.008 0.000 2.418 136 Q HA 0.494 4.978 4.340 0.240 0.000 0.276 136 Q C -0.360 175.637 176.000 -0.006 0.000 1.081 136 Q CA -0.982 54.818 55.803 -0.006 0.000 0.864 136 Q CB 2.015 30.752 28.738 -0.003 0.000 1.384 136 Q HN 0.351 nan 8.270 nan 0.000 0.467 137 E N -0.971 119.228 120.200 -0.000 0.000 2.433 137 E HA 0.545 5.039 4.350 0.240 0.000 0.278 137 E C -2.822 173.788 176.600 0.016 0.000 0.976 137 E CA -2.338 54.064 56.400 0.004 0.000 0.793 137 E CB 1.428 31.130 29.700 0.004 0.000 1.311 137 E HN 0.141 nan 8.360 nan 0.000 0.460 138 P HA -0.040 nan 4.420 nan 0.000 0.267 138 P C -0.403 176.934 177.300 0.061 0.000 1.201 138 P CA -0.276 62.853 63.100 0.048 0.000 0.775 138 P CB 0.397 32.125 31.700 0.046 0.000 0.854 139 V N 4.097 124.071 119.914 0.101 0.000 2.557 139 V HA -0.086 4.178 4.120 0.240 0.000 0.301 139 V C 1.218 177.378 176.094 0.110 0.000 1.026 139 V CA 0.602 62.967 62.300 0.108 0.000 1.137 139 V CB -0.595 31.363 31.823 0.225 0.000 0.917 139 V HN 0.462 nan 8.190 nan 0.000 0.484 140 R N 3.410 123.947 120.500 0.061 0.000 2.490 140 R HA 0.192 4.676 4.340 0.240 0.000 0.278 140 R C 1.648 178.000 176.300 0.087 0.000 1.069 140 R CA 0.315 56.451 56.100 0.060 0.000 1.080 140 R CB 0.627 30.940 30.300 0.022 0.000 1.030 140 R HN 0.915 nan 8.270 nan 0.000 0.491 141 S N 1.128 116.901 115.700 0.123 0.000 2.387 141 S HA -0.276 4.338 4.470 0.240 0.000 0.230 141 S C 1.694 176.331 174.600 0.062 0.000 1.035 141 S CA 1.498 59.813 58.200 0.192 0.000 1.014 141 S CB -0.203 63.117 63.200 0.199 0.000 0.836 141 S HN 0.770 nan 8.310 nan 0.000 0.466 142 E N 1.301 121.510 120.200 0.015 0.000 2.110 142 E HA -0.188 4.307 4.350 0.240 0.000 0.193 142 E C 2.042 178.579 176.600 -0.106 0.000 0.988 142 E CA 1.280 57.658 56.400 -0.037 0.000 0.804 142 E CB -0.112 29.574 29.700 -0.022 0.000 0.745 142 E HN 0.767 nan 8.360 nan 0.000 0.458 143 E N -0.551 119.588 120.200 -0.103 0.000 2.072 143 E HA -0.113 4.381 4.350 0.240 0.000 0.191 143 E C 2.061 178.490 176.600 -0.285 0.000 0.985 143 E CA 0.746 57.053 56.400 -0.155 0.000 0.801 143 E CB -0.187 29.442 29.700 -0.119 0.000 0.750 143 E HN 0.362 nan 8.360 nan 0.000 0.452 144 G N 1.384 109.972 108.800 -0.353 0.000 2.459 144 G HA2 -0.306 3.799 3.960 0.240 0.000 0.217 144 G HA3 -0.306 3.799 3.960 0.240 0.000 0.217 144 G C 1.580 175.762 174.900 -1.197 0.000 1.183 144 G CA 0.713 45.308 45.100 -0.841 0.000 0.776 144 G HN 0.090 nan 8.290 nan 0.000 0.552 145 R N -0.027 119.953 120.500 -0.867 0.000 2.081 145 R HA -0.071 4.413 4.340 0.240 0.000 0.235 145 R C 2.340 178.491 176.300 -0.249 0.000 1.131 145 R CA 1.566 57.412 56.100 -0.424 0.000 0.960 145 R CB -0.404 29.817 30.300 -0.132 0.000 0.856 145 R HN 0.474 nan 8.270 nan 0.000 0.436 146 D N -0.045 120.226 120.400 -0.215 0.000 2.104 146 D HA -0.220 4.564 4.640 0.240 0.000 0.194 146 D C 1.849 178.065 176.300 -0.140 0.000 0.994 146 D CA 1.322 55.236 54.000 -0.142 0.000 0.830 146 D CB 0.064 40.790 40.800 -0.123 0.000 0.959 146 D HN -0.020 nan 8.370 nan 0.000 0.452 147 M N 0.399 119.883 119.600 -0.194 0.000 2.117 147 M HA 0.024 4.648 4.480 0.240 0.000 0.262 147 M C 1.950 178.198 176.300 -0.086 0.000 1.065 147 M CA 1.740 56.950 55.300 -0.151 0.000 1.114 147 M CB -0.717 31.755 32.600 -0.213 0.000 1.361 147 M HN 0.118 nan 8.290 nan 0.000 0.408 148 A N 0.231 122.992 122.820 -0.098 0.000 1.908 148 A HA -0.204 4.260 4.320 0.240 0.000 0.218 148 A C 1.992 179.577 177.584 0.001 0.000 1.181 148 A CA 2.109 54.151 52.037 0.007 0.000 0.627 148 A CB -1.028 18.012 19.000 0.066 0.000 0.818 148 A HN 0.636 nan 8.150 nan 0.000 0.445 149 N N -0.429 118.251 118.700 -0.034 0.000 2.084 149 N HA -0.171 4.713 4.740 0.240 0.000 0.190 149 N C 1.851 177.348 175.510 -0.020 0.000 1.030 149 N CA 1.570 54.604 53.050 -0.027 0.000 0.849 149 N CB -0.502 37.962 38.487 -0.039 0.000 1.012 149 N HN 0.605 nan 8.380 nan 0.000 0.423 150 R N 1.150 121.631 120.500 -0.030 0.000 2.105 150 R HA -0.058 4.427 4.340 0.240 0.000 0.239 150 R C 1.953 178.249 176.300 -0.006 0.000 1.135 150 R CA 1.232 57.317 56.100 -0.024 0.000 0.967 150 R CB -0.177 30.101 30.300 -0.037 0.000 0.861 150 R HN 0.407 nan 8.270 nan 0.000 0.442 151 I N -2.692 117.882 120.570 0.007 0.000 3.883 151 I HA 0.248 4.562 4.170 0.240 0.000 0.326 151 I C -0.290 175.849 176.117 0.035 0.000 1.283 151 I CA -0.066 61.250 61.300 0.027 0.000 1.161 151 I CB 0.530 38.559 38.000 0.050 0.000 1.012 151 I HN -0.076 nan 8.210 nan 0.000 0.421 152 S N 1.530 117.246 115.700 0.026 0.000 3.631 152 S HA -0.171 4.443 4.470 0.240 0.000 0.366 152 S C 0.758 175.393 174.600 0.059 0.000 0.993 152 S CA 0.411 58.629 58.200 0.030 0.000 1.167 152 S CB -1.879 61.335 63.200 0.024 0.000 0.909 152 S HN 0.909 nan 8.310 nan 0.000 0.478 153 A N 0.248 123.113 122.820 0.075 0.000 2.466 153 A HA 0.561 5.025 4.320 0.240 0.000 0.238 153 A C 0.846 178.512 177.584 0.136 0.000 1.074 153 A CA 0.316 52.427 52.037 0.123 0.000 0.774 153 A CB 0.005 19.091 19.000 0.143 0.000 1.015 153 A HN 0.643 nan 8.150 nan 0.000 0.498 154 F N 1.272 121.239 119.950 0.028 0.000 2.216 154 F HA 0.239 4.909 4.527 0.239 0.000 0.300 154 F C 1.139 176.955 175.800 0.026 0.000 1.085 154 F CA 1.811 59.822 58.000 0.019 0.000 1.326 154 F CB 0.046 39.050 39.000 0.006 0.000 1.027 154 F HN 0.773 nan 8.300 nan 0.000 0.497 155 G N -1.919 107.009 108.800 0.214 0.000 2.547 155 G HA2 0.355 4.459 3.960 0.240 0.000 0.291 155 G HA3 0.355 4.459 3.960 0.240 0.000 0.291 155 G C -2.545 172.480 174.900 0.208 0.000 1.471 155 G CA -0.582 44.610 45.100 0.153 0.000 0.798 155 G HN 0.046 nan 8.290 nan 0.000 0.504 156 Y N 0.569 120.897 120.300 0.047 0.000 2.350 156 Y HA 0.828 5.527 4.550 0.248 0.000 0.338 156 Y C -1.092 174.823 175.900 0.025 0.000 0.961 156 Y CA -1.236 56.895 58.100 0.051 0.000 1.100 156 Y CB 1.507 40.004 38.460 0.062 0.000 1.179 156 Y HN 0.536 nan 8.280 nan 0.000 0.454 157 L N 5.352 126.176 121.223 -0.664 0.000 2.393 157 L HA 0.571 5.055 4.340 0.240 0.000 0.260 157 L C -1.048 175.367 176.870 -0.759 0.000 1.002 157 L CA -0.945 53.526 54.840 -0.614 0.000 0.818 157 L CB 2.777 44.651 42.059 -0.308 0.000 1.369 157 L HN 0.603 nan 8.230 nan 0.000 0.412 158 E N 0.952 120.841 120.200 -0.517 0.000 2.227 158 E HA 0.651 5.145 4.350 0.240 0.000 0.268 158 E C -1.263 175.200 176.600 -0.228 0.000 0.907 158 E CA -0.709 55.475 56.400 -0.358 0.000 0.786 158 E CB 2.620 32.186 29.700 -0.223 0.000 1.191 158 E HN 0.667 nan 8.360 nan 0.000 0.411 159 C N -0.525 118.657 119.300 -0.196 0.000 3.318 159 C HA 0.807 5.411 4.460 0.240 0.000 0.322 159 C C -0.735 174.187 174.990 -0.113 0.000 1.398 159 C CA -0.918 58.020 59.018 -0.133 0.000 1.339 159 C CB 1.343 29.011 27.740 -0.120 0.000 1.668 159 C HN 0.622 nan 8.230 nan 0.000 0.462 160 S N 0.200 115.849 115.700 -0.085 0.000 2.756 160 S HA 0.628 5.242 4.470 0.240 0.000 0.303 160 S C 0.731 175.286 174.600 -0.075 0.000 1.135 160 S CA 0.324 58.467 58.200 -0.095 0.000 1.066 160 S CB 1.178 64.311 63.200 -0.112 0.000 1.008 160 S HN 2.014 nan 8.310 nan 0.000 0.482 161 A N 5.123 127.924 122.820 -0.031 0.000 1.972 161 A HA -0.067 4.397 4.320 0.240 0.000 0.219 161 A C 2.027 179.571 177.584 -0.066 0.000 1.169 161 A CA 1.742 53.823 52.037 0.074 0.000 0.635 161 A CB -0.498 18.645 19.000 0.237 0.000 0.810 161 A HN 0.833 nan 8.150 nan 0.000 0.446 162 K N -0.483 119.628 120.400 -0.482 0.000 2.057 162 K HA -0.146 4.319 4.320 0.240 0.000 0.207 162 K C 1.868 178.178 176.600 -0.483 0.000 1.049 162 K CA 1.915 57.541 56.287 -1.101 0.000 0.931 162 K CB -0.201 31.691 32.500 -1.014 0.000 0.714 162 K HN 0.618 nan 8.250 nan 0.000 0.440 163 T N -2.523 111.873 114.554 -0.264 0.000 3.060 163 T HA 0.203 4.697 4.350 0.240 0.000 0.249 163 T C 0.384 175.038 174.700 -0.077 0.000 1.079 163 T CA 0.151 62.163 62.100 -0.146 0.000 1.013 163 T CB 0.052 68.852 68.868 -0.113 0.000 0.975 163 T HN 0.317 nan 8.240 nan 0.000 0.518 164 K N 0.250 120.615 120.400 -0.059 0.000 3.547 164 K HA -0.198 4.266 4.320 0.240 0.000 0.309 164 K C 0.172 176.769 176.600 -0.005 0.000 1.324 164 K CA 1.152 57.436 56.287 -0.005 0.000 0.988 164 K CB -1.708 30.800 32.500 0.014 0.000 1.261 164 K HN 0.709 nan 8.250 nan 0.000 0.444 165 E N 0.812 120.993 120.200 -0.031 0.000 2.480 165 E HA 0.093 4.588 4.350 0.240 0.000 0.258 165 E C 1.287 177.870 176.600 -0.029 0.000 0.984 165 E CA 1.140 57.523 56.400 -0.028 0.000 0.930 165 E CB 0.196 29.871 29.700 -0.042 0.000 0.936 165 E HN 0.392 nan 8.360 nan 0.000 0.466 166 G N 2.936 111.725 108.800 -0.018 0.000 2.184 166 G HA2 -0.335 3.769 3.960 0.240 0.000 0.264 166 G HA3 -0.335 3.769 3.960 0.240 0.000 0.264 166 G C 0.906 175.796 174.900 -0.016 0.000 0.975 166 G CA 0.361 45.441 45.100 -0.033 0.000 0.642 166 G HN 0.493 nan 8.290 nan 0.000 0.536 167 V N 0.918 120.853 119.914 0.036 0.000 2.255 167 V HA -0.209 4.056 4.120 0.240 0.000 0.247 167 V C 2.815 179.026 176.094 0.195 0.000 1.051 167 V CA 2.985 65.356 62.300 0.119 0.000 1.018 167 V CB -0.542 31.380 31.823 0.166 0.000 0.641 167 V HN 0.590 nan 8.190 nan 0.000 0.445 168 R N -0.034 120.579 120.500 0.189 0.000 2.083 168 R HA -0.251 4.233 4.340 0.240 0.000 0.237 168 R C 2.396 178.762 176.300 0.111 0.000 1.137 168 R CA 2.254 58.489 56.100 0.224 0.000 0.951 168 R CB -0.344 30.070 30.300 0.190 0.000 0.851 168 R HN 0.663 nan 8.270 nan 0.000 0.434 169 E N -0.267 119.957 120.200 0.041 0.000 2.118 169 E HA -0.183 4.312 4.350 0.240 0.000 0.195 169 E C 1.868 178.412 176.600 -0.094 0.000 0.992 169 E CA 1.596 57.988 56.400 -0.013 0.000 0.804 169 E CB 0.073 29.757 29.700 -0.026 0.000 0.741 169 E HN 0.227 nan 8.360 nan 0.000 0.458 170 V N 0.369 120.178 119.914 -0.175 0.000 2.250 170 V HA -0.295 3.969 4.120 0.240 0.000 0.250 170 V C 2.014 177.767 176.094 -0.567 0.000 1.060 170 V CA 2.133 64.192 62.300 -0.401 0.000 1.030 170 V CB -0.630 30.863 31.823 -0.549 0.000 0.643 170 V HN 0.315 nan 8.190 nan 0.000 0.445 171 F N -0.108 119.612 119.950 -0.383 0.000 2.293 171 F HA -0.033 4.613 4.527 0.197 0.000 0.297 171 F C 2.468 178.126 175.800 -0.237 0.000 1.089 171 F CA 1.174 58.884 58.000 -0.484 0.000 1.377 171 F CB -0.432 37.815 39.000 -1.256 0.000 1.051 171 F HN 0.154 nan 8.300 nan 0.000 0.511 172 E N 0.092 120.288 120.200 -0.007 0.000 2.051 172 E HA -0.275 4.220 4.350 0.240 0.000 0.192 172 E C 2.230 178.821 176.600 -0.015 0.000 0.991 172 E CA 1.523 57.938 56.400 0.026 0.000 0.799 172 E CB -0.333 29.397 29.700 0.051 0.000 0.748 172 E HN 0.423 nan 8.360 nan 0.000 0.449 173 M N 0.585 120.157 119.600 -0.046 0.000 2.132 173 M HA -0.137 4.487 4.480 0.240 0.000 0.263 173 M C 2.315 178.522 176.300 -0.155 0.000 1.065 173 M CA 1.539 56.827 55.300 -0.020 0.000 1.122 173 M CB -0.060 32.555 32.600 0.025 0.000 1.365 173 M HN 0.093 nan 8.290 nan 0.000 0.411 174 A N -0.159 122.537 122.820 -0.208 0.000 1.908 174 A HA -0.177 4.287 4.320 0.240 0.000 0.218 174 A C 2.055 179.517 177.584 -0.202 0.000 1.181 174 A CA 2.415 54.301 52.037 -0.252 0.000 0.627 174 A CB -1.350 17.490 19.000 -0.266 0.000 0.818 174 A HN 0.580 nan 8.150 nan 0.000 0.445 175 T N -0.347 114.144 114.554 -0.105 0.000 2.708 175 T HA -0.155 4.339 4.350 0.240 0.000 0.266 175 T C 2.059 176.707 174.700 -0.087 0.000 1.037 175 T CA 1.542 63.613 62.100 -0.048 0.000 1.146 175 T CB -0.262 68.623 68.868 0.028 0.000 0.865 175 T HN 0.509 nan 8.240 nan 0.000 0.435 176 R N 0.911 121.357 120.500 -0.091 0.000 2.091 176 R HA -0.023 4.462 4.340 0.240 0.000 0.238 176 R C 2.844 179.021 176.300 -0.205 0.000 1.136 176 R CA 1.348 57.410 56.100 -0.063 0.000 0.959 176 R CB -0.550 29.782 30.300 0.053 0.000 0.856 176 R HN 0.384 nan 8.270 nan 0.000 0.437 177 A N 0.741 123.189 122.820 -0.620 0.000 1.877 177 A HA -0.103 4.362 4.320 0.240 0.000 0.216 177 A C 2.415 179.763 177.584 -0.393 0.000 1.186 177 A CA 1.826 53.261 52.037 -1.004 0.000 0.620 177 A CB -1.183 16.901 19.000 -1.527 0.000 0.822 177 A HN 0.479 nan 8.150 nan 0.000 0.443 178 G N -0.514 108.126 108.800 -0.266 0.000 2.422 178 G HA2 0.060 4.165 3.960 0.240 0.000 0.218 178 G HA3 0.060 4.165 3.960 0.240 0.000 0.218 178 G C 0.796 175.651 174.900 -0.075 0.000 1.146 178 G CA 0.636 45.656 45.100 -0.132 0.000 0.769 178 G HN 0.326 nan 8.290 nan 0.000 0.547 179 L N 0.000 121.185 121.223 -0.064 0.000 2.949 179 L HA 0.000 4.484 4.340 0.240 0.000 0.249 179 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 179 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502