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 2g9t_1_T DATA FIRST_RESID 9 DATA SEQUENCE ANSTVLSFCA FAVDPAKAYK DYLASGGQPI TNCVKMLCTH TGTGQAITVT DATA SEQUENCE PEANMDQESF GGASCCLYCR CHIDHPNXXX FCDLKGKYVQ IPTTCANDPV DATA SEQUENCE GFTLRNTVcT VCGMWKGYGc S 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.595 177.584 0.018 0.000 1.274 9 A CA 0.000 52.056 52.037 0.032 0.000 0.836 9 A CB 0.000 19.033 19.000 0.055 0.000 0.831 10 N N 1.467 120.176 118.700 0.015 0.000 2.036 10 N HA -0.129 4.611 4.740 0.000 0.000 0.195 10 N C 1.808 177.303 175.510 -0.025 0.000 1.037 10 N CA 1.997 55.042 53.050 -0.009 0.000 0.855 10 N CB -0.391 38.091 38.487 -0.009 0.000 1.033 10 N HN 0.457 nan 8.380 nan 0.000 0.423 11 S N -0.030 115.667 115.700 -0.004 0.000 2.383 11 S HA -0.104 4.366 4.470 0.000 0.000 0.229 11 S C 1.983 176.591 174.600 0.014 0.000 1.030 11 S CA 1.458 59.663 58.200 0.007 0.000 1.002 11 S CB -0.430 62.784 63.200 0.023 0.000 0.829 11 S HN 0.453 nan 8.310 nan 0.000 0.467 12 T N 1.662 116.223 114.554 0.012 0.000 2.777 12 T HA -0.038 4.312 4.350 0.000 0.000 0.266 12 T C 1.902 176.602 174.700 0.001 0.000 1.040 12 T CA 1.193 63.305 62.100 0.020 0.000 1.141 12 T CB -0.290 68.584 68.868 0.010 0.000 0.868 12 T HN 0.208 nan 8.240 nan 0.000 0.444 13 V N 1.416 121.283 119.914 -0.077 0.000 2.379 13 V HA -0.054 4.066 4.120 0.000 0.000 0.245 13 V C 2.454 178.500 176.094 -0.079 0.000 1.044 13 V CA 1.318 63.508 62.300 -0.184 0.000 1.036 13 V CB -0.655 30.955 31.823 -0.355 0.000 0.664 13 V HN 0.420 nan 8.190 nan 0.000 0.453 14 L N -0.101 121.061 121.223 -0.101 0.000 2.083 14 L HA -0.157 4.183 4.340 0.000 0.000 0.209 14 L C 2.724 179.544 176.870 -0.083 0.000 1.083 14 L CA 1.751 56.509 54.840 -0.137 0.000 0.752 14 L CB -0.690 41.288 42.059 -0.136 0.000 0.899 14 L HN 0.369 nan 8.230 nan 0.000 0.433 15 S N -0.030 115.682 115.700 0.021 0.000 2.356 15 S HA -0.244 4.226 4.470 0.000 0.000 0.223 15 S C 2.004 176.742 174.600 0.230 0.000 1.032 15 S CA 1.453 59.736 58.200 0.138 0.000 1.005 15 S CB -0.377 62.947 63.200 0.207 0.000 0.867 15 S HN 0.430 nan 8.310 nan 0.000 0.449 16 F N 1.854 121.830 119.950 0.043 0.000 2.126 16 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 16 F C 2.359 178.179 175.800 0.034 0.000 1.096 16 F CA 1.586 59.616 58.000 0.051 0.000 1.255 16 F CB -1.019 37.965 39.000 -0.027 0.000 0.997 16 F HN 0.335 nan 8.300 nan 0.000 0.479 17 C N 0.659 119.799 119.300 -0.268 0.000 2.457 17 C HA 0.095 4.555 4.460 0.000 0.000 0.278 17 C C 3.178 177.975 174.990 -0.320 0.000 1.309 17 C CA 0.823 59.598 59.018 -0.405 0.000 1.735 17 C CB -1.769 25.820 27.740 -0.252 0.000 1.992 17 C HN 0.652 nan 8.230 nan 0.000 0.493 18 A N 0.276 122.901 122.820 -0.325 0.000 1.948 18 A HA -0.164 4.156 4.320 0.000 0.000 0.220 18 A C 1.610 178.899 177.584 -0.491 0.000 1.177 18 A CA 1.670 53.423 52.037 -0.474 0.000 0.636 18 A CB -0.756 17.816 19.000 -0.714 0.000 0.815 18 A HN 0.637 nan 8.150 nan 0.000 0.449 19 F N -0.352 119.524 119.950 -0.123 0.000 2.727 19 F HA 0.455 4.982 4.527 0.000 0.000 0.302 19 F C 1.381 177.102 175.800 -0.131 0.000 1.097 19 F CA -0.104 57.837 58.000 -0.097 0.000 1.330 19 F CB -0.033 38.931 39.000 -0.058 0.000 1.084 19 F HN 0.197 nan 8.300 nan 0.000 0.578 20 A N 0.560 123.324 122.820 -0.093 0.000 2.386 20 A HA 0.343 4.663 4.320 0.000 0.000 0.248 20 A C 1.504 179.048 177.584 -0.067 0.000 1.082 20 A CA 0.012 51.962 52.037 -0.143 0.000 0.789 20 A CB 0.418 19.224 19.000 -0.325 0.000 1.025 20 A HN 0.252 nan 8.150 nan 0.000 0.490 21 V N -1.433 118.458 119.914 -0.038 0.000 2.970 21 V HA 0.057 4.177 4.120 0.000 0.000 0.260 21 V C 0.413 176.495 176.094 -0.021 0.000 1.100 21 V CA 1.876 64.165 62.300 -0.017 0.000 1.122 21 V CB -0.577 31.243 31.823 -0.004 0.000 0.721 21 V HN 0.758 nan 8.190 nan 0.000 0.483 22 D N -0.062 120.318 120.400 -0.033 0.000 2.346 22 D HA 0.356 4.996 4.640 0.000 0.000 0.255 22 D C -2.180 174.100 176.300 -0.033 0.000 1.276 22 D CA -1.874 52.119 54.000 -0.011 0.000 0.941 22 D CB 2.000 42.803 40.800 0.004 0.000 1.199 22 D HN 0.057 nan 8.370 nan 0.000 0.537 23 P HA -0.102 nan 4.420 nan 0.000 0.215 23 P C 1.162 178.432 177.300 -0.050 0.000 1.153 23 P CA 1.365 64.411 63.100 -0.089 0.000 0.853 23 P CB 0.373 32.031 31.700 -0.071 0.000 0.788 24 A N -0.243 122.585 122.820 0.014 0.000 1.930 24 A HA -0.202 4.118 4.320 0.000 0.000 0.217 24 A C 2.281 179.914 177.584 0.081 0.000 1.175 24 A CA 1.686 53.751 52.037 0.046 0.000 0.627 24 A CB -1.100 17.946 19.000 0.076 0.000 0.815 24 A HN 0.121 nan 8.150 nan 0.000 0.443 25 K N -0.307 120.126 120.400 0.055 0.000 2.097 25 K HA -0.026 4.294 4.320 0.000 0.000 0.205 25 K C 2.148 178.801 176.600 0.089 0.000 1.050 25 K CA 1.046 57.368 56.287 0.058 0.000 0.938 25 K CB -0.296 32.228 32.500 0.040 0.000 0.718 25 K HN 0.354 nan 8.250 nan 0.000 0.442 26 A N 0.543 123.394 122.820 0.053 0.000 1.877 26 A HA -0.212 4.108 4.320 0.000 0.000 0.216 26 A C 2.067 179.847 177.584 0.327 0.000 1.186 26 A CA 1.451 53.539 52.037 0.085 0.000 0.620 26 A CB -0.929 17.859 19.000 -0.353 0.000 0.822 26 A HN 0.549 nan 8.150 nan 0.000 0.443 27 Y N 0.726 121.079 120.300 0.088 0.000 2.181 27 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 27 Y C 2.358 178.380 175.900 0.204 0.000 1.146 27 Y CA 2.055 60.248 58.100 0.155 0.000 1.164 27 Y CB -0.393 38.078 38.460 0.019 0.000 0.982 27 Y HN 0.379 nan 8.280 nan 0.000 0.515 28 K N -0.061 120.388 120.400 0.082 0.000 2.026 28 K HA -0.206 4.114 4.320 0.000 0.000 0.208 28 K C 1.689 178.287 176.600 -0.004 0.000 1.048 28 K CA 2.061 58.324 56.287 -0.039 0.000 0.929 28 K CB -0.313 32.191 32.500 0.006 0.000 0.713 28 K HN 0.229 nan 8.250 nan 0.000 0.439 29 D N -0.161 120.294 120.400 0.092 0.000 2.104 29 D HA -0.204 4.436 4.640 0.000 0.000 0.194 29 D C 1.736 178.093 176.300 0.095 0.000 0.994 29 D CA 1.192 55.251 54.000 0.099 0.000 0.830 29 D CB -0.502 40.397 40.800 0.165 0.000 0.959 29 D HN 0.349 nan 8.370 nan 0.000 0.452 30 Y N 1.406 121.743 120.300 0.063 0.000 2.128 30 Y HA -0.197 4.353 4.550 0.000 0.000 0.284 30 Y C 2.134 177.980 175.900 -0.090 0.000 1.154 30 Y CA 1.437 59.542 58.100 0.008 0.000 1.149 30 Y CB -0.492 38.049 38.460 0.134 0.000 0.976 30 Y HN -0.063 nan 8.280 nan 0.000 0.505 31 L N -0.106 120.928 121.223 -0.316 0.000 2.056 31 L HA -0.182 4.158 4.340 0.000 0.000 0.207 31 L C 2.850 179.542 176.870 -0.297 0.000 1.078 31 L CA 1.105 55.684 54.840 -0.434 0.000 0.749 31 L CB -1.055 40.765 42.059 -0.398 0.000 0.901 31 L HN 0.364 nan 8.230 nan 0.000 0.433 32 A N -0.578 122.130 122.820 -0.188 0.000 1.940 32 A HA -0.185 4.135 4.320 0.000 0.000 0.219 32 A C 2.324 179.827 177.584 -0.136 0.000 1.176 32 A CA 1.998 53.959 52.037 -0.127 0.000 0.631 32 A CB -0.549 18.407 19.000 -0.072 0.000 0.814 32 A HN 0.396 nan 8.150 nan 0.000 0.446 33 S N -1.386 114.217 115.700 -0.163 0.000 2.660 33 S HA 0.330 4.800 4.470 0.000 0.000 0.223 33 S C 1.366 175.845 174.600 -0.201 0.000 0.963 33 S CA 0.887 58.995 58.200 -0.152 0.000 0.932 33 S CB -0.198 62.922 63.200 -0.134 0.000 0.775 33 S HN 1.637 nan 8.310 nan 0.000 0.531 34 G N 0.988 109.639 108.800 -0.249 0.000 2.157 34 G HA2 -0.159 3.801 3.960 0.000 0.000 0.239 34 G HA3 -0.159 3.801 3.960 0.000 0.000 0.239 34 G C 0.315 175.010 174.900 -0.341 0.000 0.982 34 G CA -0.387 44.571 45.100 -0.237 0.000 0.650 34 G HN 0.809 nan 8.290 nan 0.000 0.527 35 G N -0.471 107.935 108.800 -0.657 0.000 2.554 35 G HA2 0.454 4.414 3.960 0.000 0.000 0.238 35 G HA3 0.454 4.414 3.960 0.000 0.000 0.238 35 G C 0.228 174.842 174.900 -0.478 0.000 1.259 35 G CA 0.602 45.120 45.100 -0.971 0.000 0.843 35 G HN 0.747 nan 8.290 nan 0.000 0.582 36 Q N 1.366 121.108 119.800 -0.097 0.000 2.314 36 Q HA 0.263 4.603 4.340 0.000 0.000 0.258 36 Q C -2.202 173.931 176.000 0.222 0.000 0.954 36 Q CA -1.359 54.478 55.803 0.058 0.000 0.890 36 Q CB 0.878 29.673 28.738 0.095 0.000 1.210 36 Q HN 0.208 nan 8.270 nan 0.000 0.410 37 P HA 0.017 nan 4.420 nan 0.000 0.269 37 P C -0.733 176.709 177.300 0.237 0.000 1.215 37 P CA 0.128 63.375 63.100 0.244 0.000 0.780 37 P CB 0.473 32.244 31.700 0.119 0.000 0.898 38 I N 1.225 121.947 120.570 0.254 0.000 2.648 38 I HA 0.060 4.230 4.170 0.000 0.000 0.284 38 I C 1.444 177.578 176.117 0.029 0.000 1.153 38 I CA 0.532 61.876 61.300 0.072 0.000 1.426 38 I CB 0.358 38.300 38.000 -0.098 0.000 1.381 38 I HN 0.459 nan 8.210 nan 0.000 0.571 39 T N 1.358 115.925 114.554 0.021 0.000 2.864 39 T HA 0.359 4.709 4.350 0.000 0.000 0.276 39 T C 0.539 175.247 174.700 0.013 0.000 1.006 39 T CA -0.690 61.422 62.100 0.021 0.000 0.970 39 T CB 0.972 69.862 68.868 0.036 0.000 1.420 39 T HN 0.625 nan 8.240 nan 0.000 0.601 40 N N -0.918 117.804 118.700 0.036 0.000 2.776 40 N HA -0.142 4.598 4.740 0.000 0.000 0.249 40 N C -0.558 174.983 175.510 0.052 0.000 1.111 40 N CA 0.441 53.516 53.050 0.042 0.000 0.711 40 N CB -2.323 36.179 38.487 0.025 0.000 1.065 40 N HN 0.718 nan 8.380 nan 0.000 0.556 41 C N 0.644 119.990 119.300 0.076 0.000 2.536 41 C HA 0.514 4.974 4.460 0.000 0.000 0.396 41 C C 1.517 176.646 174.990 0.231 0.000 1.279 41 C CA -1.124 57.961 59.018 0.112 0.000 2.148 41 C CB 0.833 28.588 27.740 0.026 0.000 2.584 41 C HN 0.253 nan 8.230 nan 0.000 0.579 42 V N 1.764 121.810 119.914 0.220 0.000 2.498 42 V HA 0.442 4.562 4.120 0.000 0.000 0.279 42 V C -0.197 175.996 176.094 0.166 0.000 1.048 42 V CA -0.363 62.041 62.300 0.174 0.000 0.967 42 V CB 0.390 32.284 31.823 0.118 0.000 0.988 42 V HN 0.828 nan 8.190 nan 0.000 0.473 43 K N 5.420 125.825 120.400 0.008 0.000 2.156 43 K HA 0.576 4.896 4.320 0.000 0.000 0.271 43 K C -0.597 175.919 176.600 -0.141 0.000 0.995 43 K CA -0.795 55.349 56.287 -0.239 0.000 0.890 43 K CB 1.457 33.775 32.500 -0.304 0.000 1.073 43 K HN 0.634 nan 8.250 nan 0.000 0.454 44 M N 3.158 122.649 119.600 -0.183 0.000 2.233 44 M HA 0.208 4.688 4.480 0.000 0.000 0.355 44 M C -0.309 175.902 176.300 -0.148 0.000 1.191 44 M CA -1.187 54.045 55.300 -0.113 0.000 1.101 44 M CB 0.342 32.880 32.600 -0.104 0.000 1.592 44 M HN 0.410 nan 8.290 nan 0.000 0.461 45 L N 4.017 125.176 121.223 -0.108 0.000 2.342 45 L HA 0.233 4.573 4.340 0.000 0.000 0.285 45 L C -0.724 176.064 176.870 -0.137 0.000 1.095 45 L CA 0.281 55.055 54.840 -0.110 0.000 0.843 45 L CB 0.360 42.378 42.059 -0.068 0.000 1.201 45 L HN 0.854 nan 8.230 nan 0.000 0.445 46 C N 4.380 123.556 119.300 -0.206 0.000 2.492 46 C HA 0.378 4.838 4.460 0.000 0.000 0.284 46 C C 1.506 176.212 174.990 -0.474 0.000 1.082 46 C CA -0.313 58.484 59.018 -0.368 0.000 1.555 46 C CB -0.405 27.157 27.740 -0.296 0.000 1.798 46 C HN 1.016 nan 8.230 nan 0.000 0.413 47 T N 2.626 116.895 114.554 -0.475 0.000 3.043 47 T HA 0.017 4.367 4.350 0.000 0.000 0.263 47 T C 0.910 175.440 174.700 -0.284 0.000 1.094 47 T CA 0.941 62.869 62.100 -0.287 0.000 1.127 47 T CB -0.320 68.483 68.868 -0.108 0.000 0.905 47 T HN 0.823 nan 8.240 nan 0.000 0.490 48 H N 0.743 119.792 119.070 -0.036 0.000 2.505 48 H HA 0.345 4.901 4.556 0.000 0.000 0.351 48 H C -0.365 174.949 175.328 -0.024 0.000 1.151 48 H CA -0.424 55.608 56.048 -0.028 0.000 1.339 48 H CB -0.020 29.723 29.762 -0.031 0.000 1.483 48 H HN -0.154 nan 8.280 nan 0.000 0.558 49 T N 2.169 116.752 114.554 0.048 0.000 2.799 49 T HA 0.261 4.611 4.350 0.000 0.000 0.296 49 T C 1.012 175.756 174.700 0.074 0.000 0.947 49 T CA 0.104 62.218 62.100 0.024 0.000 1.141 49 T CB 0.367 69.252 68.868 0.028 0.000 0.891 49 T HN 0.728 nan 8.240 nan 0.000 0.533 50 G N 1.595 110.425 108.800 0.050 0.000 2.531 50 G HA2 0.400 4.360 3.960 0.000 0.000 0.313 50 G HA3 0.400 4.360 3.960 0.000 0.000 0.313 50 G C 1.233 176.165 174.900 0.053 0.000 1.238 50 G CA -0.312 44.834 45.100 0.076 0.000 0.994 50 G HN 0.688 nan 8.290 nan 0.000 0.493 51 T N -3.476 111.108 114.554 0.051 0.000 3.035 51 T HA 0.210 4.560 4.350 0.000 0.000 0.268 51 T C 1.952 176.678 174.700 0.044 0.000 1.109 51 T CA 1.262 63.386 62.100 0.040 0.000 1.119 51 T CB -0.238 68.650 68.868 0.033 0.000 0.900 51 T HN 2.158 nan 8.240 nan 0.000 0.503 52 G N 0.873 109.705 108.800 0.054 0.000 2.162 52 G HA2 -0.249 3.711 3.960 0.000 0.000 0.260 52 G HA3 -0.249 3.711 3.960 0.000 0.000 0.260 52 G C -0.013 174.928 174.900 0.069 0.000 0.976 52 G CA 0.071 45.212 45.100 0.069 0.000 0.655 52 G HN 0.661 nan 8.290 nan 0.000 0.533 53 Q N -0.320 119.506 119.800 0.042 0.000 2.392 53 Q HA 0.501 4.841 4.340 0.000 0.000 0.262 53 Q C 1.748 177.741 176.000 -0.012 0.000 1.003 53 Q CA 0.446 56.248 55.803 -0.002 0.000 0.888 53 Q CB 0.991 29.725 28.738 -0.006 0.000 1.260 53 Q HN 0.561 nan 8.270 nan 0.000 0.435 54 A N 3.851 126.571 122.820 -0.167 0.000 1.865 54 A HA -0.093 4.227 4.320 0.000 0.000 0.217 54 A C 0.962 178.517 177.584 -0.050 0.000 1.191 54 A CA 1.216 53.070 52.037 -0.306 0.000 0.623 54 A CB 0.072 18.359 19.000 -1.189 0.000 0.826 54 A HN 0.689 nan 8.150 nan 0.000 0.444 55 I N 0.311 120.827 120.570 -0.090 0.000 2.447 55 I HA 0.383 4.553 4.170 0.000 0.000 0.287 55 I C -0.416 175.726 176.117 0.041 0.000 1.023 55 I CA -0.345 60.969 61.300 0.025 0.000 1.083 55 I CB 2.237 40.230 38.000 -0.012 0.000 1.245 55 I HN 0.332 nan 8.210 nan 0.000 0.434 56 T N 1.230 115.851 114.554 0.111 0.000 2.865 56 T HA 0.345 4.695 4.350 0.000 0.000 0.294 56 T C 0.727 175.540 174.700 0.188 0.000 1.119 56 T CA -0.640 61.534 62.100 0.123 0.000 1.007 56 T CB 1.915 70.862 68.868 0.131 0.000 1.225 56 T HN 0.318 nan 8.240 nan 0.000 0.515 57 V N -1.582 118.429 119.914 0.161 0.000 3.129 57 V HA 0.298 4.418 4.120 0.000 0.000 0.259 57 V C 0.755 177.048 176.094 0.331 0.000 1.116 57 V CA 1.136 63.550 62.300 0.191 0.000 1.127 57 V CB -1.535 30.348 31.823 0.100 0.000 0.742 57 V HN 1.271 nan 8.190 nan 0.000 0.474 58 T N -3.823 110.885 114.554 0.257 0.000 2.883 58 T HA 0.605 4.955 4.350 0.000 0.000 0.301 58 T C -3.383 171.254 174.700 -0.106 0.000 1.158 58 T CA -2.092 60.012 62.100 0.007 0.000 1.007 58 T CB 1.707 70.542 68.868 -0.055 0.000 1.186 58 T HN 0.018 nan 8.240 nan 0.000 0.499 59 P HA 0.213 nan 4.420 nan 0.000 0.262 59 P C -0.022 177.275 177.300 -0.005 0.000 1.182 59 P CA 0.233 63.211 63.100 -0.202 0.000 0.761 59 P CB 0.260 31.793 31.700 -0.278 0.000 0.795 60 E N 1.388 121.614 120.200 0.045 0.000 2.968 60 E HA 0.201 4.551 4.350 0.000 0.000 0.202 60 E C -0.085 176.542 176.600 0.045 0.000 0.979 60 E CA -0.432 56.005 56.400 0.061 0.000 1.192 60 E CB 0.586 30.328 29.700 0.071 0.000 1.059 60 E HN 0.382 nan 8.360 nan 0.000 0.470 61 A N 2.162 124.987 122.820 0.008 0.000 2.524 61 A HA 0.194 4.514 4.320 0.000 0.000 0.250 61 A C 0.695 178.270 177.584 -0.016 0.000 1.078 61 A CA -0.214 51.821 52.037 -0.004 0.000 0.761 61 A CB -0.171 18.796 19.000 -0.055 0.000 1.012 61 A HN 0.280 nan 8.150 nan 0.000 0.500 62 N N 1.842 120.549 118.700 0.012 0.000 2.514 62 N HA 0.325 5.065 4.740 0.000 0.000 0.299 62 N C 0.942 176.448 175.510 -0.007 0.000 1.292 62 N CA -0.065 52.990 53.050 0.008 0.000 0.963 62 N CB -0.129 38.377 38.487 0.031 0.000 1.124 62 N HN 0.624 nan 8.380 nan 0.000 0.580 63 M N -3.007 116.591 119.600 -0.003 0.000 2.446 63 M HA 0.109 4.589 4.480 0.000 0.000 0.263 63 M C -0.412 175.888 176.300 -0.000 0.000 1.066 63 M CA 1.506 56.801 55.300 -0.009 0.000 1.087 63 M CB -0.201 32.397 32.600 -0.003 0.000 1.406 63 M HN 0.261 nan 8.290 nan 0.000 0.459 64 D N 0.962 121.372 120.400 0.017 0.000 2.388 64 D HA 0.209 4.849 4.640 0.000 0.000 0.221 64 D C 0.058 176.372 176.300 0.023 0.000 1.133 64 D CA 0.219 54.235 54.000 0.025 0.000 0.831 64 D CB 0.453 41.281 40.800 0.048 0.000 0.962 64 D HN 0.593 nan 8.370 nan 0.000 0.502 65 Q N -0.120 119.688 119.800 0.013 0.000 2.587 65 Q HA 0.438 4.778 4.340 0.000 0.000 0.293 65 Q C -0.644 175.347 176.000 -0.015 0.000 1.083 65 Q CA -0.863 54.949 55.803 0.014 0.000 0.792 65 Q CB 2.432 31.203 28.738 0.055 0.000 1.484 65 Q HN -0.161 nan 8.270 nan 0.000 0.446 66 E N 0.447 120.647 120.200 -0.001 0.000 2.293 66 E HA 0.458 4.808 4.350 0.000 0.000 0.270 66 E C -1.385 175.160 176.600 -0.092 0.000 0.879 66 E CA -0.450 55.886 56.400 -0.106 0.000 0.756 66 E CB 2.409 32.048 29.700 -0.102 0.000 1.208 66 E HN 0.416 nan 8.360 nan 0.000 0.428 67 S N 1.887 117.443 115.700 -0.239 0.000 2.489 67 S HA 0.681 5.151 4.470 0.000 0.000 0.291 67 S C -0.697 173.720 174.600 -0.305 0.000 1.151 67 S CA -0.513 57.636 58.200 -0.086 0.000 1.082 67 S CB 0.392 63.568 63.200 -0.039 0.000 1.019 67 S HN 0.268 nan 8.310 nan 0.000 0.492 68 F N 0.387 120.417 119.950 0.133 0.000 2.593 68 F HA 0.600 5.127 4.527 0.000 0.000 0.320 68 F C 0.910 176.815 175.800 0.175 0.000 1.060 68 F CA -0.881 57.192 58.000 0.121 0.000 0.940 68 F CB 1.276 40.316 39.000 0.068 0.000 1.268 68 F HN 0.643 nan 8.300 nan 0.000 0.475 69 G N 0.422 109.413 108.800 0.318 0.000 2.378 69 G HA2 0.383 4.343 3.960 0.000 0.000 0.255 69 G HA3 0.383 4.343 3.960 0.000 0.000 0.255 69 G C 0.857 175.814 174.900 0.096 0.000 1.270 69 G CA -0.013 45.184 45.100 0.161 0.000 0.876 69 G HN 0.952 nan 8.290 nan 0.000 0.521 70 G N 2.204 110.987 108.800 -0.028 0.000 2.514 70 G HA2 -0.087 3.873 3.960 0.000 0.000 0.217 70 G HA3 -0.087 3.873 3.960 0.000 0.000 0.217 70 G C 2.064 176.982 174.900 0.030 0.000 1.198 70 G CA 1.696 46.805 45.100 0.016 0.000 0.780 70 G HN 1.006 nan 8.290 nan 0.000 0.565 71 A N 0.267 123.093 122.820 0.011 0.000 1.948 71 A HA -0.075 4.245 4.320 0.000 0.000 0.220 71 A C 2.627 180.207 177.584 -0.008 0.000 1.177 71 A CA 2.405 54.454 52.037 0.019 0.000 0.636 71 A CB -0.875 18.137 19.000 0.020 0.000 0.815 71 A HN 0.406 nan 8.150 nan 0.000 0.449 72 S N -1.417 114.290 115.700 0.011 0.000 2.383 72 S HA -0.191 4.279 4.470 0.000 0.000 0.229 72 S C 1.534 176.113 174.600 -0.035 0.000 1.030 72 S CA 1.607 59.812 58.200 0.008 0.000 1.002 72 S CB -0.544 62.702 63.200 0.077 0.000 0.829 72 S HN 0.711 nan 8.310 nan 0.000 0.467 73 C N 0.390 119.674 119.300 -0.027 0.000 2.791 73 C HA 0.458 4.918 4.460 0.000 0.000 0.270 73 C C 1.124 176.061 174.990 -0.088 0.000 1.257 73 C CA -1.450 57.520 59.018 -0.080 0.000 1.699 73 C CB -1.836 25.870 27.740 -0.058 0.000 1.904 73 C HN 0.654 nan 8.230 nan 0.000 0.603 74 C N 1.762 121.016 119.300 -0.077 0.000 2.325 74 C HA 0.424 4.884 4.460 0.000 0.000 0.347 74 C C 1.781 176.616 174.990 -0.258 0.000 1.263 74 C CA -0.501 58.461 59.018 -0.093 0.000 1.806 74 C CB -0.934 26.827 27.740 0.035 0.000 2.405 74 C HN 0.646 nan 8.230 nan 0.000 0.537 75 L N 6.008 126.970 121.223 -0.436 0.000 2.042 75 L HA -0.036 4.304 4.340 0.000 0.000 0.210 75 L C 1.717 178.184 176.870 -0.672 0.000 1.076 75 L CA 2.187 56.651 54.840 -0.627 0.000 0.749 75 L CB -0.836 40.750 42.059 -0.789 0.000 0.893 75 L HN 0.894 nan 8.230 nan 0.000 0.432 76 Y N -2.064 118.032 120.300 -0.341 0.000 2.242 76 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 76 Y C 2.696 178.295 175.900 -0.502 0.000 1.137 76 Y CA 1.139 58.923 58.100 -0.528 0.000 1.181 76 Y CB -1.113 36.794 38.460 -0.922 0.000 0.989 76 Y HN 0.230 nan 8.280 nan 0.000 0.527 77 C N -0.030 119.127 119.300 -0.239 0.000 2.446 77 C HA -0.107 4.353 4.460 0.000 0.000 0.277 77 C C 2.678 177.431 174.990 -0.395 0.000 1.275 77 C CA 0.654 59.564 59.018 -0.179 0.000 1.727 77 C CB -0.745 26.974 27.740 -0.034 0.000 2.010 77 C HN 0.454 nan 8.230 nan 0.000 0.486 78 R N -0.145 120.133 120.500 -0.370 0.000 2.148 78 R HA -0.065 4.275 4.340 0.000 0.000 0.227 78 R C 1.765 177.791 176.300 -0.458 0.000 1.103 78 R CA 1.067 56.920 56.100 -0.411 0.000 0.983 78 R CB -0.756 29.361 30.300 -0.304 0.000 0.874 78 R HN 0.519 nan 8.270 nan 0.000 0.451 79 C N -0.654 118.405 119.300 -0.401 0.000 2.696 79 C HA 0.145 4.605 4.460 0.000 0.000 0.264 79 C C 0.407 175.289 174.990 -0.179 0.000 1.288 79 C CA -0.388 58.457 59.018 -0.290 0.000 1.717 79 C CB -1.006 26.551 27.740 -0.305 0.000 1.893 79 C HN 0.563 nan 8.230 nan 0.000 0.577 80 H N 0.278 119.252 119.070 -0.160 0.000 2.862 80 H HA -0.166 4.390 4.556 0.000 0.000 0.290 80 H C 0.108 175.354 175.328 -0.138 0.000 1.211 80 H CA 1.462 57.437 56.048 -0.121 0.000 1.140 80 H CB -2.016 27.686 29.762 -0.100 0.000 1.341 80 H HN 0.639 nan 8.280 nan 0.000 0.392 81 I N -2.743 117.765 120.570 -0.104 0.000 3.023 81 I HA 0.496 4.666 4.170 0.000 0.000 0.312 81 I C 0.400 176.435 176.117 -0.137 0.000 1.056 81 I CA -1.121 60.111 61.300 -0.112 0.000 1.033 81 I CB 1.532 39.449 38.000 -0.139 0.000 1.233 81 I HN -0.311 nan 8.210 nan 0.000 0.462 82 D N 1.484 121.817 120.400 -0.111 0.000 2.423 82 D HA 0.149 4.789 4.640 0.000 0.000 0.238 82 D C -0.287 175.872 176.300 -0.235 0.000 1.142 82 D CA 0.518 54.457 54.000 -0.102 0.000 0.884 82 D CB 0.386 41.139 40.800 -0.079 0.000 1.199 82 D HN 0.492 nan 8.370 nan 0.000 0.438 83 H N 0.902 119.785 119.070 -0.311 0.000 2.546 83 H HA 0.226 4.782 4.556 0.000 0.000 0.365 83 H C -1.064 173.972 175.328 -0.488 0.000 1.220 83 H CA -1.006 54.737 56.048 -0.508 0.000 1.386 83 H CB 0.643 30.191 29.762 -0.357 0.000 1.510 83 H HN 0.276 nan 8.280 nan 0.000 0.591 84 P HA 0.055 nan 4.420 nan 0.000 0.233 84 P C -0.323 176.874 177.300 -0.172 0.000 1.119 84 P CA -0.004 62.906 63.100 -0.317 0.000 0.951 84 P CB 0.879 32.346 31.700 -0.389 0.000 1.004 90 C N 2.227 121.504 119.300 -0.038 0.000 2.396 90 C HA 0.503 4.963 4.460 0.000 0.000 0.321 90 C C 0.090 175.133 174.990 0.088 0.000 1.233 90 C CA -0.166 58.761 59.018 -0.153 0.000 1.440 90 C CB 0.108 27.611 27.740 -0.394 0.000 2.110 90 C HN 0.680 nan 8.230 nan 0.000 0.473 91 D N 3.505 123.953 120.400 0.081 0.000 2.349 91 D HA -0.021 4.619 4.640 0.000 0.000 0.224 91 D C 1.163 177.509 176.300 0.077 0.000 1.029 91 D CA 0.548 54.593 54.000 0.074 0.000 0.879 91 D CB -0.029 40.813 40.800 0.069 0.000 0.906 91 D HN 0.645 nan 8.370 nan 0.000 0.528 92 L N -0.888 120.392 121.223 0.095 0.000 2.467 92 L HA 0.166 4.506 4.340 0.000 0.000 0.213 92 L C 1.213 178.105 176.870 0.036 0.000 1.053 92 L CA -0.419 54.469 54.840 0.080 0.000 0.847 92 L CB -0.066 42.059 42.059 0.112 0.000 1.075 92 L HN -0.157 nan 8.230 nan 0.000 0.479 93 K N 0.986 121.425 120.400 0.065 0.000 2.491 93 K HA 0.102 4.422 4.320 0.000 0.000 0.279 93 K C 1.086 177.684 176.600 -0.003 0.000 1.026 93 K CA 1.071 57.392 56.287 0.056 0.000 1.070 93 K CB 0.262 32.856 32.500 0.157 0.000 0.887 93 K HN 0.270 nan 8.250 nan 0.000 0.481 94 G N 2.872 111.630 108.800 -0.070 0.000 2.184 94 G HA2 -0.289 3.671 3.960 0.000 0.000 0.264 94 G HA3 -0.289 3.671 3.960 0.000 0.000 0.264 94 G C -0.046 174.709 174.900 -0.242 0.000 0.975 94 G CA 0.688 45.715 45.100 -0.122 0.000 0.642 94 G HN 0.593 nan 8.290 nan 0.000 0.536 95 K N -1.235 119.003 120.400 -0.269 0.000 2.354 95 K HA 0.705 5.025 4.320 0.000 0.000 0.238 95 K C -0.936 175.311 176.600 -0.588 0.000 1.068 95 K CA -0.883 55.218 56.287 -0.309 0.000 0.925 95 K CB 1.144 33.604 32.500 -0.067 0.000 1.286 95 K HN 0.093 nan 8.250 nan 0.000 0.500 96 Y N -0.169 120.186 120.300 0.092 0.000 2.409 96 Y HA 0.339 4.889 4.550 0.000 0.000 0.343 96 Y C -0.412 175.579 175.900 0.151 0.000 0.973 96 Y CA -1.052 57.117 58.100 0.115 0.000 1.064 96 Y CB 1.878 40.391 38.460 0.088 0.000 1.207 96 Y HN 0.041 nan 8.280 nan 0.000 0.452 97 V N 3.025 123.134 119.914 0.325 0.000 2.459 97 V HA 0.405 4.525 4.120 0.000 0.000 0.295 97 V C -0.705 175.628 176.094 0.399 0.000 1.029 97 V CA -0.979 61.536 62.300 0.358 0.000 0.874 97 V CB 1.400 33.439 31.823 0.360 0.000 0.985 97 V HN 0.624 nan 8.190 nan 0.000 0.438 98 Q N 3.999 124.035 119.800 0.393 0.000 2.314 98 Q HA 0.655 4.995 4.340 0.000 0.000 0.259 98 Q C -0.847 175.381 176.000 0.380 0.000 0.951 98 Q CA 0.099 56.099 55.803 0.328 0.000 0.909 98 Q CB 1.780 30.663 28.738 0.242 0.000 1.236 98 Q HN 0.671 nan 8.270 nan 0.000 0.444 99 I N 4.184 124.853 120.570 0.165 0.000 2.509 99 I HA 0.413 4.583 4.170 0.000 0.000 0.293 99 I C -2.257 173.704 176.117 -0.260 0.000 1.020 99 I CA -2.708 58.434 61.300 -0.264 0.000 1.088 99 I CB 2.246 39.958 38.000 -0.480 0.000 1.267 99 I HN 0.341 nan 8.210 nan 0.000 0.430 100 P HA 0.017 nan 4.420 nan 0.000 0.264 100 P C 0.686 177.861 177.300 -0.208 0.000 1.183 100 P CA 0.256 63.227 63.100 -0.215 0.000 0.763 100 P CB 0.494 32.053 31.700 -0.236 0.000 0.807 101 T N 0.822 115.329 114.554 -0.078 0.000 2.778 101 T HA -0.170 4.180 4.350 0.000 0.000 0.269 101 T C 1.591 176.256 174.700 -0.059 0.000 1.050 101 T CA 2.257 64.328 62.100 -0.049 0.000 1.137 101 T CB -0.910 67.949 68.868 -0.015 0.000 0.860 101 T HN 0.603 nan 8.240 nan 0.000 0.468 102 T N -1.598 112.925 114.554 -0.051 0.000 3.072 102 T HA -0.018 4.332 4.350 0.000 0.000 0.266 102 T C 1.646 176.305 174.700 -0.069 0.000 1.127 102 T CA 0.608 62.695 62.100 -0.021 0.000 1.107 102 T CB -0.569 68.332 68.868 0.054 0.000 0.910 102 T HN 0.462 nan 8.240 nan 0.000 0.513 103 C N 0.671 119.847 119.300 -0.207 0.000 3.642 103 C HA 0.728 5.188 4.460 0.000 0.000 0.305 103 C C 2.499 177.280 174.990 -0.349 0.000 1.492 103 C CA -0.588 58.255 59.018 -0.292 0.000 1.809 103 C CB -0.689 26.721 27.740 -0.550 0.000 2.639 103 C HN 0.664 nan 8.230 nan 0.000 0.672 104 A N 2.090 124.761 122.820 -0.248 0.000 2.248 104 A HA -0.127 4.193 4.320 0.000 0.000 0.210 104 A C 1.644 179.165 177.584 -0.105 0.000 1.174 104 A CA 1.475 53.416 52.037 -0.159 0.000 0.750 104 A CB -0.846 18.201 19.000 0.078 0.000 0.780 104 A HN 0.885 nan 8.150 nan 0.000 0.478 105 N N -1.519 117.127 118.700 -0.091 0.000 2.463 105 N HA -0.021 4.719 4.740 0.000 0.000 0.181 105 N C 0.160 175.633 175.510 -0.063 0.000 1.078 105 N CA 0.819 53.841 53.050 -0.046 0.000 0.902 105 N CB 0.088 38.560 38.487 -0.024 0.000 0.970 105 N HN 0.171 nan 8.380 nan 0.000 0.451 106 D N -0.490 119.848 120.400 -0.103 0.000 2.656 106 D HA 0.277 4.917 4.640 0.000 0.000 0.303 106 D C -2.120 174.117 176.300 -0.105 0.000 1.199 106 D CA -2.337 51.633 54.000 -0.050 0.000 0.797 106 D CB 1.065 41.874 40.800 0.014 0.000 1.170 106 D HN -0.068 nan 8.370 nan 0.000 0.509 107 P HA -0.125 nan 4.420 nan 0.000 0.217 107 P C 1.621 178.828 177.300 -0.156 0.000 1.150 107 P CA 0.471 63.350 63.100 -0.369 0.000 0.832 107 P CB 0.489 31.711 31.700 -0.797 0.000 0.787 108 V N 0.256 120.099 119.914 -0.118 0.000 2.237 108 V HA -0.196 3.924 4.120 0.000 0.000 0.245 108 V C 2.627 178.736 176.094 0.025 0.000 1.046 108 V CA 2.644 64.881 62.300 -0.106 0.000 1.007 108 V CB -1.917 29.762 31.823 -0.239 0.000 0.638 108 V HN 0.172 nan 8.190 nan 0.000 0.445 109 G N -1.421 107.529 108.800 0.250 0.000 2.422 109 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 109 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 109 G C 1.545 176.472 174.900 0.045 0.000 1.140 109 G CA 0.765 46.022 45.100 0.261 0.000 0.775 109 G HN 0.452 nan 8.290 nan 0.000 0.545 110 F N 2.758 122.616 119.950 -0.154 0.000 2.095 110 F HA -0.190 4.337 4.527 0.000 0.000 0.298 110 F C 3.059 178.642 175.800 -0.362 0.000 1.104 110 F CA 2.407 60.222 58.000 -0.309 0.000 1.232 110 F CB -0.493 38.238 39.000 -0.448 0.000 0.987 110 F HN 0.224 nan 8.300 nan 0.000 0.475 111 T N -1.408 113.047 114.554 -0.165 0.000 2.915 111 T HA -0.141 4.209 4.350 0.000 0.000 0.269 111 T C 2.081 176.742 174.700 -0.066 0.000 1.071 111 T CA 1.452 63.480 62.100 -0.120 0.000 1.132 111 T CB -0.838 68.120 68.868 0.149 0.000 0.878 111 T HN 0.386 nan 8.240 nan 0.000 0.479 112 L N -0.057 121.125 121.223 -0.067 0.000 2.109 112 L HA 0.125 4.465 4.340 0.000 0.000 0.207 112 L C 3.204 180.039 176.870 -0.058 0.000 1.086 112 L CA 1.160 55.989 54.840 -0.017 0.000 0.760 112 L CB -0.323 41.743 42.059 0.012 0.000 0.910 112 L HN 0.161 nan 8.230 nan 0.000 0.437 113 R N -0.696 119.708 120.500 -0.161 0.000 2.240 113 R HA 0.073 4.413 4.340 0.000 0.000 0.203 113 R C 0.375 176.541 176.300 -0.223 0.000 1.011 113 R CA 0.223 56.218 56.100 -0.175 0.000 1.007 113 R CB 0.065 30.248 30.300 -0.194 0.000 0.911 113 R HN 0.421 nan 8.270 nan 0.000 0.468 114 N N -0.091 118.388 118.700 -0.369 0.000 2.525 114 N HA 0.286 5.026 4.740 0.000 0.000 0.288 114 N C -0.796 174.809 175.510 0.158 0.000 1.242 114 N CA -0.233 52.672 53.050 -0.241 0.000 0.905 114 N CB 2.103 40.117 38.487 -0.789 0.000 1.258 114 N HN -0.224 nan 8.380 nan 0.000 0.551 115 T N 0.247 114.998 114.554 0.329 0.000 2.876 115 T HA 0.327 4.677 4.350 0.000 0.000 0.289 115 T C -0.214 174.673 174.700 0.312 0.000 1.014 115 T CA -0.504 61.782 62.100 0.311 0.000 0.986 115 T CB 1.942 70.903 68.868 0.155 0.000 1.021 115 T HN 0.066 nan 8.240 nan 0.000 0.458 116 V N 2.117 122.048 119.914 0.027 0.000 2.461 116 V HA 0.157 4.277 4.120 0.000 0.000 0.275 116 V C 0.604 176.656 176.094 -0.070 0.000 1.047 116 V CA -0.769 61.402 62.300 -0.216 0.000 0.955 116 V CB 0.704 32.286 31.823 -0.401 0.000 0.988 116 V HN 1.072 nan 8.190 nan 0.000 0.471 117 c N 4.934 123.511 118.600 -0.038 0.000 2.633 117 c HA 0.102 4.671 4.570 0.000 0.000 0.415 117 c C 2.193 176.264 174.090 -0.033 0.000 1.393 117 c CA 0.283 56.608 56.329 -0.006 0.000 1.700 117 c CB -0.041 42.478 42.510 0.016 0.000 2.541 117 c HN 1.070 nan 8.230 nan 0.000 0.603 118 T N 1.091 115.633 114.554 -0.019 0.000 2.915 118 T HA -0.100 4.250 4.350 0.000 0.000 0.269 118 T C 1.578 176.267 174.700 -0.018 0.000 1.071 118 T CA 1.252 63.338 62.100 -0.022 0.000 1.132 118 T CB -0.167 68.695 68.868 -0.011 0.000 0.878 118 T HN 0.535 nan 8.240 nan 0.000 0.479 119 V N 0.494 120.403 119.914 -0.009 0.000 2.256 119 V HA -0.106 4.014 4.120 0.000 0.000 0.240 119 V C 3.010 179.100 176.094 -0.008 0.000 1.036 119 V CA 1.191 63.488 62.300 -0.005 0.000 1.008 119 V CB -0.981 30.843 31.823 0.002 0.000 0.648 119 V HN 0.612 nan 8.190 nan 0.000 0.453 120 C N 0.150 119.447 119.300 -0.006 0.000 2.413 120 C HA 0.073 4.533 4.460 0.000 0.000 0.277 120 C C 2.385 177.362 174.990 -0.022 0.000 1.228 120 C CA 1.481 60.496 59.018 -0.004 0.000 1.731 120 C CB -0.982 26.763 27.740 0.008 0.000 2.042 120 C HN 1.001 nan 8.230 nan 0.000 0.468 121 G N -1.202 107.567 108.800 -0.051 0.000 2.175 121 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 121 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 121 G C 0.084 174.901 174.900 -0.138 0.000 0.982 121 G CA 0.533 45.579 45.100 -0.089 0.000 0.641 121 G HN 0.529 nan 8.290 nan 0.000 0.527 122 M N -0.974 118.572 119.600 -0.090 0.000 2.762 122 M HA 0.594 5.074 4.480 0.000 0.000 0.306 122 M C -0.166 176.106 176.300 -0.047 0.000 1.223 122 M CA -1.023 54.232 55.300 -0.075 0.000 0.896 122 M CB 1.129 33.765 32.600 0.061 0.000 1.684 122 M HN 0.132 nan 8.290 nan 0.000 0.491 123 W N 1.557 122.973 121.300 0.193 0.000 2.308 123 W HA 0.205 4.865 4.660 -0.000 0.000 0.324 123 W C 0.252 176.914 176.519 0.239 0.000 1.387 123 W CA -0.077 57.416 57.345 0.246 0.000 1.250 123 W CB 0.079 29.775 29.460 0.394 0.000 1.257 123 W HN 0.403 nan 8.180 nan 0.000 0.554 124 K N 2.132 122.775 120.400 0.406 0.000 2.447 124 K HA 0.244 4.564 4.320 0.000 0.000 0.281 124 K C 1.081 177.807 176.600 0.211 0.000 1.031 124 K CA 1.434 57.863 56.287 0.237 0.000 1.019 124 K CB 0.136 32.733 32.500 0.162 0.000 0.918 124 K HN 0.756 nan 8.250 nan 0.000 0.476 125 G N 3.302 112.144 108.800 0.069 0.000 2.195 125 G HA2 -0.277 3.683 3.960 0.000 0.000 0.246 125 G HA3 -0.277 3.683 3.960 0.000 0.000 0.246 125 G C -0.442 174.235 174.900 -0.372 0.000 0.984 125 G CA 0.130 45.130 45.100 -0.166 0.000 0.633 125 G HN 0.608 nan 8.290 nan 0.000 0.525 126 Y N -0.310 120.112 120.300 0.204 0.000 2.535 126 Y HA 0.496 5.046 4.550 0.000 0.000 0.351 126 Y C 1.262 177.291 175.900 0.216 0.000 1.050 126 Y CA -0.082 58.148 58.100 0.217 0.000 1.168 126 Y CB 1.227 39.870 38.460 0.305 0.000 1.116 126 Y HN 0.972 nan 8.280 nan 0.000 0.654 127 G N -0.501 108.442 108.800 0.238 0.000 2.284 127 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 127 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 127 G C 0.300 175.286 174.900 0.143 0.000 1.009 127 G CA -0.372 44.844 45.100 0.193 0.000 0.625 127 G HN 0.606 nan 8.290 nan 0.000 0.501 128 c N 2.448 121.141 118.600 0.154 0.000 2.653 128 c HA 0.610 5.180 4.570 0.000 0.000 0.421 128 c C 1.723 175.853 174.090 0.066 0.000 1.334 128 c CA 1.037 57.427 56.329 0.101 0.000 1.885 128 c CB -0.911 41.664 42.510 0.108 0.000 2.645 128 c HN 1.716 nan 8.230 nan 0.000 0.601 129 S N 0.000 115.729 115.700 0.049 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.221 58.200 0.035 0.000 1.107 129 S CB 0.000 63.216 63.200 0.027 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517