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 3o0r_1_C DATA FIRST_RESID 5 DATA SEQUENCE FTKGMARNIY FGGSVFFILL FLALTYHTEK TLPERTNEAA MSAAVVRGKL DATA SEQUENCE VWEQNNCVGC HTLLGEGAYF APELGNVVGR RGGEEGFNTF LQAWMKIQPL DATA SEQUENCE NVPGRRAMPQ FHLSEGQVDD LAEFLKWSSK IDTNQWPPNK EG 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.793 175.800 -0.011 0.000 0.967 5 F CA 0.000 57.995 58.000 -0.008 0.000 1.383 5 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 6 T N 1.151 115.483 114.554 -0.371 0.000 2.938 6 T HA 0.313 4.663 4.350 -0.000 0.000 0.285 6 T C 1.113 175.509 174.700 -0.507 0.000 1.028 6 T CA -0.352 61.534 62.100 -0.356 0.000 1.005 6 T CB 1.982 70.744 68.868 -0.177 0.000 1.157 6 T HN 0.751 nan 8.240 nan 0.000 0.550 7 K N 0.123 120.324 120.400 -0.332 0.000 2.228 7 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 7 K C 1.995 178.442 176.600 -0.256 0.000 1.045 7 K CA 1.966 58.087 56.287 -0.278 0.000 0.931 7 K CB -1.086 31.310 32.500 -0.175 0.000 0.727 7 K HN 0.778 nan 8.250 nan 0.000 0.458 8 G N 0.985 109.649 108.800 -0.226 0.000 2.404 8 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.214 8 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.214 8 G C 1.363 176.157 174.900 -0.177 0.000 1.189 8 G CA 0.821 45.812 45.100 -0.181 0.000 0.789 8 G HN 0.232 nan 8.290 nan 0.000 0.533 9 M N 1.146 120.628 119.600 -0.197 0.000 2.279 9 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 9 M C 2.829 179.058 176.300 -0.119 0.000 1.062 9 M CA 1.249 56.473 55.300 -0.128 0.000 1.099 9 M CB -0.110 32.442 32.600 -0.079 0.000 1.394 9 M HN 0.296 nan 8.290 nan 0.000 0.426 10 A N 0.102 122.746 122.820 -0.293 0.000 1.855 10 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 10 A C 2.232 179.796 177.584 -0.033 0.000 1.191 10 A CA 1.738 53.685 52.037 -0.149 0.000 0.613 10 A CB -0.677 18.163 19.000 -0.267 0.000 0.829 10 A HN 0.452 nan 8.150 nan 0.000 0.442 11 R N -0.373 120.062 120.500 -0.109 0.000 2.120 11 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 11 R C 1.620 177.885 176.300 -0.059 0.000 1.123 11 R CA 1.612 57.648 56.100 -0.107 0.000 0.975 11 R CB -0.272 29.878 30.300 -0.249 0.000 0.866 11 R HN 0.542 nan 8.270 nan 0.000 0.446 12 N N 0.790 119.448 118.700 -0.070 0.000 2.171 12 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 12 N C 1.931 177.519 175.510 0.130 0.000 1.021 12 N CA 1.208 54.260 53.050 0.004 0.000 0.854 12 N CB -0.239 38.245 38.487 -0.005 0.000 0.994 12 N HN 0.240 nan 8.380 nan 0.000 0.426 13 I N 0.669 121.316 120.570 0.129 0.000 2.113 13 I HA -0.390 3.780 4.170 -0.000 0.000 0.242 13 I C 2.314 178.563 176.117 0.220 0.000 1.064 13 I CA 1.554 62.952 61.300 0.164 0.000 1.320 13 I CB -0.495 37.610 38.000 0.176 0.000 1.028 13 I HN 0.135 nan 8.210 nan 0.000 0.406 14 Y N 1.242 121.623 120.300 0.134 0.000 2.053 14 Y HA -0.341 4.209 4.550 -0.000 0.000 0.277 14 Y C 2.385 178.466 175.900 0.302 0.000 1.159 14 Y CA 1.781 59.992 58.100 0.186 0.000 1.125 14 Y CB -0.726 37.828 38.460 0.158 0.000 0.969 14 Y HN -0.036 nan 8.280 nan 0.000 0.492 15 F N 0.145 120.058 119.950 -0.062 0.000 2.000 15 F HA -0.270 4.257 4.527 -0.000 0.000 0.296 15 F C 2.690 178.424 175.800 -0.110 0.000 1.159 15 F CA 0.981 58.884 58.000 -0.162 0.000 1.183 15 F CB -0.965 38.039 39.000 0.006 0.000 0.959 15 F HN 0.253 nan 8.300 nan 0.000 0.490 16 G N -0.586 108.340 108.800 0.210 0.000 2.418 16 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.217 16 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.217 16 G C 1.782 176.755 174.900 0.122 0.000 1.158 16 G CA 0.751 45.927 45.100 0.126 0.000 0.771 16 G HN 0.552 nan 8.290 nan 0.000 0.545 17 G N 0.755 109.639 108.800 0.140 0.000 2.475 17 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 17 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 17 G C 2.107 177.179 174.900 0.286 0.000 1.125 17 G CA 2.039 47.265 45.100 0.210 0.000 0.755 17 G HN 0.757 nan 8.290 nan 0.000 0.565 18 S N -0.818 114.953 115.700 0.120 0.000 2.483 18 S HA 0.142 4.612 4.470 -0.000 0.000 0.221 18 S C 2.135 176.774 174.600 0.064 0.000 1.030 18 S CA 0.734 58.987 58.200 0.089 0.000 0.925 18 S CB 0.269 63.408 63.200 -0.103 0.000 0.795 18 S HN 0.061 nan 8.310 nan 0.000 0.511 19 V N 1.542 121.466 119.914 0.017 0.000 2.358 19 V HA -0.071 4.049 4.120 -0.000 0.000 0.246 19 V C 2.063 178.171 176.094 0.023 0.000 1.047 19 V CA 2.000 64.298 62.300 -0.004 0.000 1.035 19 V CB -0.970 30.837 31.823 -0.028 0.000 0.658 19 V HN 0.545 nan 8.190 nan 0.000 0.452 20 F N 0.409 120.300 119.950 -0.099 0.000 2.095 20 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 20 F C 2.012 177.664 175.800 -0.246 0.000 1.104 20 F CA 1.941 59.800 58.000 -0.235 0.000 1.232 20 F CB -0.325 38.434 39.000 -0.402 0.000 0.987 20 F HN 0.143 nan 8.300 nan 0.000 0.475 21 F N 0.083 120.127 119.950 0.156 0.000 2.293 21 F HA -0.041 4.486 4.527 0.000 0.000 0.297 21 F C 2.203 178.018 175.800 0.026 0.000 1.089 21 F CA 0.902 58.954 58.000 0.087 0.000 1.377 21 F CB -0.717 38.358 39.000 0.125 0.000 1.051 21 F HN -0.058 nan 8.300 nan 0.000 0.511 22 I N -0.271 120.391 120.570 0.153 0.000 2.142 22 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 22 I C 2.317 178.488 176.117 0.089 0.000 1.078 22 I CA 1.387 62.762 61.300 0.126 0.000 1.343 22 I CB -0.579 37.458 38.000 0.062 0.000 1.046 22 I HN 0.089 nan 8.210 nan 0.000 0.405 23 L N 0.070 121.269 121.223 -0.039 0.000 2.042 23 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 23 L C 2.592 179.388 176.870 -0.123 0.000 1.076 23 L CA 1.211 55.988 54.840 -0.106 0.000 0.749 23 L CB -0.549 41.399 42.059 -0.185 0.000 0.893 23 L HN 0.368 nan 8.230 nan 0.000 0.432 24 L N -0.772 120.330 121.223 -0.202 0.000 2.042 24 L HA -0.290 4.049 4.340 -0.000 0.000 0.210 24 L C 2.552 179.471 176.870 0.082 0.000 1.076 24 L CA 1.852 56.603 54.840 -0.147 0.000 0.749 24 L CB -0.319 41.624 42.059 -0.194 0.000 0.893 24 L HN 0.214 nan 8.230 nan 0.000 0.432 25 F N 0.211 120.160 119.950 -0.001 0.000 2.113 25 F HA -0.263 4.263 4.527 -0.000 0.000 0.297 25 F C 2.387 178.201 175.800 0.023 0.000 1.103 25 F CA 1.244 59.263 58.000 0.032 0.000 1.248 25 F CB 0.039 39.071 39.000 0.052 0.000 0.999 25 F HN -0.028 nan 8.300 nan 0.000 0.475 26 L N -0.117 121.124 121.223 0.030 0.000 2.187 26 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 26 L C 2.695 179.537 176.870 -0.046 0.000 1.100 26 L CA 0.958 55.760 54.840 -0.063 0.000 0.765 26 L CB -1.049 41.005 42.059 -0.008 0.000 0.904 26 L HN 0.279 nan 8.230 nan 0.000 0.437 27 A N 0.234 123.034 122.820 -0.034 0.000 1.873 27 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 27 A C 2.188 179.814 177.584 0.070 0.000 1.186 27 A CA 1.205 53.239 52.037 -0.004 0.000 0.616 27 A CB -0.559 18.411 19.000 -0.049 0.000 0.823 27 A HN 0.341 nan 8.150 nan 0.000 0.442 28 L N -0.320 120.905 121.223 0.003 0.000 2.141 28 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 28 L C 2.968 179.816 176.870 -0.036 0.000 1.094 28 L CA 1.698 56.535 54.840 -0.005 0.000 0.763 28 L CB -0.653 41.394 42.059 -0.020 0.000 0.908 28 L HN 0.630 nan 8.230 nan 0.000 0.437 29 T N -2.093 112.354 114.554 -0.179 0.000 2.857 29 T HA -0.273 4.077 4.350 -0.000 0.000 0.266 29 T C 1.908 176.575 174.700 -0.055 0.000 1.048 29 T CA 1.003 62.979 62.100 -0.206 0.000 1.139 29 T CB -0.456 68.164 68.868 -0.414 0.000 0.874 29 T HN 0.372 nan 8.240 nan 0.000 0.455 30 Y N 1.160 121.405 120.300 -0.092 0.000 2.114 30 Y HA -0.243 4.307 4.550 -0.000 0.000 0.282 30 Y C 2.464 178.362 175.900 -0.003 0.000 1.165 30 Y CA 2.342 60.415 58.100 -0.044 0.000 1.148 30 Y CB -0.843 37.596 38.460 -0.036 0.000 0.972 30 Y HN 0.599 nan 8.280 nan 0.000 0.504 31 H N -1.190 117.933 119.070 0.089 0.000 2.326 31 H HA -0.125 4.431 4.556 -0.000 0.000 0.301 31 H C 2.131 177.409 175.328 -0.084 0.000 1.081 31 H CA 2.195 58.255 56.048 0.021 0.000 1.334 31 H CB -0.277 29.528 29.762 0.071 0.000 1.385 31 H HN 0.322 nan 8.280 nan 0.000 0.504 32 T N 0.139 114.783 114.554 0.150 0.000 2.684 32 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 32 T C 1.764 176.431 174.700 -0.054 0.000 1.036 32 T CA 1.767 63.908 62.100 0.069 0.000 1.148 32 T CB -0.314 68.563 68.868 0.016 0.000 0.863 32 T HN 0.447 nan 8.240 nan 0.000 0.436 33 E N 0.227 120.351 120.200 -0.125 0.000 2.267 33 E HA -0.110 4.240 4.350 -0.000 0.000 0.197 33 E C 1.746 178.233 176.600 -0.189 0.000 0.998 33 E CA 0.748 57.055 56.400 -0.154 0.000 0.830 33 E CB 0.162 29.756 29.700 -0.176 0.000 0.751 33 E HN 0.176 nan 8.360 nan 0.000 0.491 34 K N -0.680 119.565 120.400 -0.258 0.000 2.404 34 K HA 0.020 4.340 4.320 -0.000 0.000 0.194 34 K C 1.743 178.239 176.600 -0.173 0.000 1.023 34 K CA 0.989 57.127 56.287 -0.248 0.000 1.094 34 K CB 0.635 32.934 32.500 -0.335 0.000 0.841 34 K HN 0.233 nan 8.250 nan 0.000 0.523 35 T N -2.119 112.355 114.554 -0.134 0.000 3.015 35 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 35 T C 1.864 176.535 174.700 -0.048 0.000 1.057 35 T CA -0.134 61.919 62.100 -0.079 0.000 1.066 35 T CB 0.002 68.848 68.868 -0.038 0.000 0.959 35 T HN -0.166 nan 8.240 nan 0.000 0.488 36 L N 2.327 123.523 121.223 -0.045 0.000 2.021 36 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 36 L C -0.590 176.280 176.870 0.001 0.000 1.074 36 L CA 1.898 56.727 54.840 -0.019 0.000 0.760 36 L CB -1.723 40.328 42.059 -0.013 0.000 0.889 36 L HN 0.243 nan 8.230 nan 0.000 0.433 37 P HA -0.160 nan 4.420 nan 0.000 0.221 37 P C 1.566 178.876 177.300 0.016 0.000 1.145 37 P CA 1.195 64.307 63.100 0.020 0.000 0.795 37 P CB 0.127 31.827 31.700 0.000 0.000 0.775 38 E N -0.883 119.313 120.200 -0.007 0.000 2.075 38 E HA -0.049 4.301 4.350 -0.000 0.000 0.190 38 E C 2.088 178.672 176.600 -0.027 0.000 0.969 38 E CA 0.466 56.858 56.400 -0.014 0.000 0.815 38 E CB 0.084 29.771 29.700 -0.021 0.000 0.776 38 E HN 0.087 nan 8.360 nan 0.000 0.457 39 R N 0.108 120.588 120.500 -0.033 0.000 2.081 39 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 39 R C 2.372 178.612 176.300 -0.100 0.000 1.131 39 R CA 1.839 57.905 56.100 -0.056 0.000 0.960 39 R CB -0.831 29.442 30.300 -0.045 0.000 0.856 39 R HN 0.262 nan 8.270 nan 0.000 0.436 40 T N -2.413 112.094 114.554 -0.078 0.000 3.060 40 T HA 0.079 4.429 4.350 -0.000 0.000 0.249 40 T C 0.453 175.088 174.700 -0.109 0.000 1.079 40 T CA -0.272 61.731 62.100 -0.161 0.000 1.013 40 T CB -0.021 68.837 68.868 -0.016 0.000 0.975 40 T HN 0.185 nan 8.240 nan 0.000 0.518 41 N N 1.649 120.354 118.700 0.007 0.000 2.783 41 N HA -0.148 4.592 4.740 -0.000 0.000 0.247 41 N C 0.441 176.128 175.510 0.294 0.000 1.089 41 N CA 0.782 53.883 53.050 0.084 0.000 0.690 41 N CB -1.242 37.237 38.487 -0.013 0.000 0.991 41 N HN 0.669 nan 8.380 nan 0.000 0.552 42 E N 0.363 120.721 120.200 0.262 0.000 2.233 42 E HA -0.217 4.133 4.350 -0.000 0.000 0.199 42 E C 1.930 178.618 176.600 0.146 0.000 1.004 42 E CA 1.356 57.902 56.400 0.242 0.000 0.819 42 E CB -0.001 29.779 29.700 0.133 0.000 0.738 42 E HN 0.611 nan 8.360 nan 0.000 0.478 43 A N 0.868 123.760 122.820 0.120 0.000 1.978 43 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 43 A C 2.145 179.781 177.584 0.086 0.000 1.170 43 A CA 1.638 53.720 52.037 0.075 0.000 0.636 43 A CB -0.243 18.792 19.000 0.057 0.000 0.810 43 A HN 0.277 nan 8.150 nan 0.000 0.448 44 A N -1.646 121.274 122.820 0.166 0.000 2.379 44 A HA 0.481 4.801 4.320 -0.000 0.000 0.236 44 A C 0.955 178.592 177.584 0.087 0.000 1.272 44 A CA -0.188 51.958 52.037 0.182 0.000 0.886 44 A CB -0.456 18.700 19.000 0.259 0.000 0.962 44 A HN 0.476 nan 8.150 nan 0.000 0.504 45 M N 2.728 122.280 119.600 -0.079 0.000 2.974 45 M HA 0.144 4.624 4.480 -0.000 0.000 0.301 45 M C 0.456 176.564 176.300 -0.320 0.000 1.409 45 M CA -0.240 54.721 55.300 -0.564 0.000 1.515 45 M CB -0.143 32.136 32.600 -0.535 0.000 1.163 45 M HN 0.495 nan 8.290 nan 0.000 0.520 46 S N 2.199 117.753 115.700 -0.243 0.000 2.624 46 S HA 0.469 4.939 4.470 -0.000 0.000 0.263 46 S C 1.333 175.856 174.600 -0.128 0.000 1.287 46 S CA -0.278 57.846 58.200 -0.127 0.000 0.990 46 S CB 1.274 64.438 63.200 -0.061 0.000 0.950 46 S HN 0.694 nan 8.310 nan 0.000 0.561 47 A N 1.410 124.181 122.820 -0.081 0.000 1.927 47 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 47 A C 2.438 179.985 177.584 -0.061 0.000 1.185 47 A CA 2.330 54.326 52.037 -0.068 0.000 0.639 47 A CB -1.857 17.118 19.000 -0.043 0.000 0.820 47 A HN 1.408 nan 8.150 nan 0.000 0.451 48 A N -0.351 122.444 122.820 -0.040 0.000 1.873 48 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 48 A C 2.448 180.024 177.584 -0.013 0.000 1.193 48 A CA 2.631 54.661 52.037 -0.011 0.000 0.629 48 A CB -1.296 17.714 19.000 0.016 0.000 0.826 48 A HN 1.332 nan 8.150 nan 0.000 0.447 49 V N -1.578 118.302 119.914 -0.056 0.000 2.548 49 V HA -0.087 4.033 4.120 -0.000 0.000 0.249 49 V C 2.092 178.124 176.094 -0.103 0.000 1.055 49 V CA 2.175 64.456 62.300 -0.033 0.000 1.065 49 V CB -0.585 31.139 31.823 -0.166 0.000 0.681 49 V HN 0.213 nan 8.190 nan 0.000 0.462 50 V N 0.409 120.216 119.914 -0.177 0.000 2.515 50 V HA -0.123 3.997 4.120 -0.000 0.000 0.250 50 V C 2.891 178.885 176.094 -0.168 0.000 1.058 50 V CA 2.431 64.617 62.300 -0.190 0.000 1.064 50 V CB -0.887 30.838 31.823 -0.163 0.000 0.675 50 V HN 0.514 nan 8.190 nan 0.000 0.461 51 R N -0.102 120.329 120.500 -0.115 0.000 2.090 51 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 51 R C 2.448 178.683 176.300 -0.110 0.000 1.110 51 R CA 1.249 57.295 56.100 -0.091 0.000 0.973 51 R CB -0.678 29.593 30.300 -0.048 0.000 0.869 51 R HN 0.578 nan 8.270 nan 0.000 0.440 52 G N 1.167 109.915 108.800 -0.087 0.000 2.446 52 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.217 52 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.217 52 G C 1.323 175.987 174.900 -0.394 0.000 1.168 52 G CA 0.874 45.945 45.100 -0.049 0.000 0.771 52 G HN 0.269 nan 8.290 nan 0.000 0.551 53 K N -0.180 119.707 120.400 -0.855 0.000 2.074 53 K HA -0.034 4.285 4.320 -0.000 0.000 0.209 53 K C 2.507 178.871 176.600 -0.394 0.000 1.048 53 K CA 1.044 56.648 56.287 -1.139 0.000 0.926 53 K CB -0.274 31.745 32.500 -0.801 0.000 0.713 53 K HN 0.354 nan 8.250 nan 0.000 0.444 54 L N 0.282 121.364 121.223 -0.235 0.000 1.976 54 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 54 L C 2.340 179.169 176.870 -0.068 0.000 1.071 54 L CA 1.219 55.992 54.840 -0.111 0.000 0.746 54 L CB -0.386 41.621 42.059 -0.087 0.000 0.890 54 L HN 0.059 nan 8.230 nan 0.000 0.432 55 V N -0.573 119.306 119.914 -0.060 0.000 2.278 55 V HA -0.389 3.731 4.120 -0.000 0.000 0.251 55 V C 2.075 178.156 176.094 -0.021 0.000 1.062 55 V CA 2.374 64.655 62.300 -0.031 0.000 1.038 55 V CB -0.899 30.929 31.823 0.009 0.000 0.646 55 V HN 0.691 nan 8.190 nan 0.000 0.447 56 W N 1.400 122.592 121.300 -0.180 0.000 2.333 56 W HA -0.200 4.459 4.660 -0.001 0.000 0.316 56 W C 2.317 178.767 176.519 -0.116 0.000 1.215 56 W CA 2.282 59.552 57.345 -0.126 0.000 1.278 56 W CB -0.256 29.132 29.460 -0.120 0.000 1.154 56 W HN 0.403 nan 8.180 nan 0.000 0.486 57 E N 0.080 120.334 120.200 0.090 0.000 2.106 57 E HA -0.249 4.101 4.350 -0.000 0.000 0.192 57 E C 2.159 178.703 176.600 -0.094 0.000 0.984 57 E CA 1.193 57.600 56.400 0.011 0.000 0.806 57 E CB -0.549 29.187 29.700 0.059 0.000 0.750 57 E HN 0.429 nan 8.360 nan 0.000 0.458 58 Q N 0.150 119.894 119.800 -0.094 0.000 2.369 58 Q HA -0.010 4.329 4.340 -0.000 0.000 0.206 58 Q C 1.264 177.175 176.000 -0.149 0.000 0.963 58 Q CA 0.582 56.328 55.803 -0.094 0.000 0.894 58 Q CB 0.267 28.963 28.738 -0.071 0.000 0.965 58 Q HN 0.206 nan 8.270 nan 0.000 0.475 59 N N 0.195 118.736 118.700 -0.266 0.000 2.205 59 N HA -0.018 4.722 4.740 -0.000 0.000 0.201 59 N C -0.360 174.896 175.510 -0.425 0.000 1.128 59 N CA 0.149 52.942 53.050 -0.428 0.000 0.867 59 N CB 0.545 38.575 38.487 -0.761 0.000 0.996 59 N HN 0.150 nan 8.380 nan 0.000 0.503 60 N N 0.270 118.746 118.700 -0.374 0.000 2.756 60 N HA -0.185 4.554 4.740 -0.000 0.000 0.248 60 N C 0.551 175.818 175.510 -0.405 0.000 1.062 60 N CA 0.352 53.211 53.050 -0.318 0.000 0.696 60 N CB -1.686 36.707 38.487 -0.156 0.000 0.946 60 N HN 0.173 nan 8.380 nan 0.000 0.548 61 C N -1.816 117.029 119.300 -0.758 0.000 2.413 61 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 61 C C 2.527 177.269 174.990 -0.413 0.000 1.248 61 C CA 0.736 59.325 59.018 -0.714 0.000 1.742 61 C CB -1.293 25.573 27.740 -1.457 0.000 2.017 61 C HN 0.611 nan 8.230 nan 0.000 0.481 62 V N 1.812 121.453 119.914 -0.454 0.000 2.794 62 V HA -0.116 4.004 4.120 -0.000 0.000 0.260 62 V C 2.277 178.355 176.094 -0.027 0.000 1.103 62 V CA 2.143 64.452 62.300 0.016 0.000 1.125 62 V CB -0.943 30.977 31.823 0.161 0.000 0.702 62 V HN 0.666 nan 8.190 nan 0.000 0.494 63 G N -2.590 106.154 108.800 -0.092 0.000 2.679 63 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.212 63 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.212 63 G C 1.316 176.174 174.900 -0.070 0.000 1.137 63 G CA 1.083 46.136 45.100 -0.080 0.000 0.787 63 G HN 0.595 nan 8.290 nan 0.000 0.534 64 C N -1.879 117.413 119.300 -0.013 0.000 3.721 64 C HA 0.377 4.837 4.460 -0.000 0.000 0.562 64 C C 0.770 175.761 174.990 0.001 0.000 1.399 64 C CA -0.594 58.432 59.018 0.013 0.000 2.478 64 C CB -0.270 27.507 27.740 0.062 0.000 3.668 64 C HN 0.362 nan 8.230 nan 0.000 0.565 65 H N 0.887 120.033 119.070 0.127 0.000 2.570 65 H HA 0.432 4.988 4.556 -0.000 0.000 0.342 65 H C -0.070 175.391 175.328 0.221 0.000 1.245 65 H CA 0.636 56.809 56.048 0.208 0.000 1.318 65 H CB 1.326 31.258 29.762 0.282 0.000 1.694 65 H HN 0.293 nan 8.280 nan 0.000 0.592 66 T N -0.324 114.485 114.554 0.426 0.000 2.855 66 T HA 0.503 4.853 4.350 -0.000 0.000 0.281 66 T C -0.196 174.728 174.700 0.373 0.000 1.007 66 T CA -0.967 61.348 62.100 0.358 0.000 1.009 66 T CB 1.133 70.209 68.868 0.346 0.000 0.983 66 T HN 0.258 nan 8.240 nan 0.000 0.455 67 L N 4.787 126.189 121.223 0.298 0.000 2.343 67 L HA 0.420 4.760 4.340 -0.000 0.000 0.278 67 L C 0.112 177.019 176.870 0.060 0.000 0.996 67 L CA -1.030 53.890 54.840 0.133 0.000 0.831 67 L CB 0.758 42.814 42.059 -0.005 0.000 1.232 67 L HN 0.869 nan 8.230 nan 0.000 0.413 68 L N 5.343 126.603 121.223 0.062 0.000 3.865 68 L HA -0.272 4.068 4.340 -0.000 0.000 0.408 68 L C 1.069 177.779 176.870 -0.267 0.000 1.209 68 L CA 0.677 55.502 54.840 -0.026 0.000 0.940 68 L CB -1.946 40.056 42.059 -0.095 0.000 1.971 68 L HN 1.091 nan 8.230 nan 0.000 0.899 69 G N -0.764 108.008 108.800 -0.046 0.000 2.179 69 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 69 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 69 G C 0.117 175.026 174.900 0.016 0.000 0.977 69 G CA 0.725 45.776 45.100 -0.082 0.000 0.641 69 G HN 0.637 nan 8.290 nan 0.000 0.533 70 E N -0.445 119.783 120.200 0.046 0.000 2.195 70 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 70 E C 0.708 177.405 176.600 0.161 0.000 0.923 70 E CA -0.447 56.020 56.400 0.112 0.000 0.790 70 E CB 2.099 31.836 29.700 0.061 0.000 1.155 70 E HN 1.103 nan 8.360 nan 0.000 0.402 71 G N 1.260 110.132 108.800 0.119 0.000 2.249 71 G HA2 0.329 4.289 3.960 -0.000 0.000 0.089 71 G HA3 0.329 4.289 3.960 -0.000 0.000 0.089 71 G C -1.428 173.315 174.900 -0.261 0.000 1.206 71 G CA -0.201 44.923 45.100 0.041 0.000 1.190 71 G HN 0.777 nan 8.290 nan 0.000 0.454 72 A N -1.154 121.496 122.820 -0.283 0.000 2.423 72 A HA 0.796 5.116 4.320 -0.000 0.000 0.304 72 A C -0.707 176.622 177.584 -0.424 0.000 1.104 72 A CA -0.424 51.282 52.037 -0.553 0.000 0.757 72 A CB 1.100 19.969 19.000 -0.218 0.000 1.313 72 A HN 1.165 nan 8.150 nan 0.000 0.423 73 Y N 0.513 120.904 120.300 0.152 0.000 2.658 73 Y HA 0.225 4.775 4.550 -0.000 0.000 0.276 73 Y C 0.911 176.918 175.900 0.177 0.000 1.167 73 Y CA -0.716 57.474 58.100 0.150 0.000 1.230 73 Y CB -0.239 38.293 38.460 0.120 0.000 1.144 73 Y HN 0.732 nan 8.280 nan 0.000 0.529 74 F N 1.002 120.976 119.950 0.039 0.000 2.293 74 F HA 0.459 4.987 4.527 0.001 0.000 0.297 74 F C 1.006 176.799 175.800 -0.013 0.000 1.089 74 F CA 0.020 58.026 58.000 0.010 0.000 1.377 74 F CB 0.027 39.000 39.000 -0.044 0.000 1.051 74 F HN -0.030 nan 8.300 nan 0.000 0.511 75 A N -0.626 122.201 122.820 0.012 0.000 2.527 75 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 75 A C -2.628 174.976 177.584 0.034 0.000 1.117 75 A CA -1.696 50.236 52.037 -0.174 0.000 0.723 75 A CB 0.296 18.945 19.000 -0.586 0.000 1.313 75 A HN -0.084 nan 8.150 nan 0.000 0.411 76 P HA 0.179 nan 4.420 nan 0.000 0.267 76 P C -0.434 177.094 177.300 0.380 0.000 1.200 76 P CA 0.089 63.342 63.100 0.255 0.000 0.772 76 P CB 0.389 32.209 31.700 0.201 0.000 0.855 77 E N 1.974 122.333 120.200 0.265 0.000 2.585 77 E HA -0.066 4.284 4.350 -0.000 0.000 0.252 77 E C 0.093 176.799 176.600 0.178 0.000 0.981 77 E CA 0.787 57.339 56.400 0.253 0.000 0.943 77 E CB -0.418 29.404 29.700 0.204 0.000 0.923 77 E HN 0.342 nan 8.360 nan 0.000 0.486 78 L N 3.668 124.999 121.223 0.180 0.000 2.616 78 L HA 0.215 4.555 4.340 -0.000 0.000 0.229 78 L C 1.891 178.750 176.870 -0.018 0.000 1.110 78 L CA 0.423 55.313 54.840 0.084 0.000 0.884 78 L CB 0.096 42.234 42.059 0.130 0.000 1.115 78 L HN 0.718 nan 8.230 nan 0.000 0.481 79 G N 1.785 110.587 108.800 0.004 0.000 2.450 79 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 79 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 79 G C 1.021 175.856 174.900 -0.109 0.000 1.130 79 G CA 1.263 46.326 45.100 -0.062 0.000 0.760 79 G HN 0.696 nan 8.290 nan 0.000 0.557 80 N N -1.694 116.953 118.700 -0.088 0.000 2.170 80 N HA 0.201 4.941 4.740 -0.000 0.000 0.222 80 N C 1.404 176.807 175.510 -0.178 0.000 1.218 80 N CA 0.149 53.112 53.050 -0.145 0.000 0.889 80 N CB 0.734 39.143 38.487 -0.130 0.000 1.083 80 N HN -0.019 nan 8.380 nan 0.000 0.520 81 V N 0.388 120.211 119.914 -0.152 0.000 2.439 81 V HA -0.269 3.851 4.120 -0.000 0.000 0.253 81 V C 1.998 177.921 176.094 -0.285 0.000 1.074 81 V CA 1.651 63.863 62.300 -0.147 0.000 1.076 81 V CB -0.337 31.476 31.823 -0.016 0.000 0.664 81 V HN 0.345 nan 8.190 nan 0.000 0.461 82 V N 0.813 120.391 119.914 -0.560 0.000 2.250 82 V HA -0.285 3.834 4.120 -0.000 0.000 0.250 82 V C 2.701 178.573 176.094 -0.369 0.000 1.060 82 V CA 2.451 64.265 62.300 -0.810 0.000 1.030 82 V CB -1.589 29.805 31.823 -0.716 0.000 0.643 82 V HN 0.675 nan 8.190 nan 0.000 0.445 83 G N -0.923 107.714 108.800 -0.271 0.000 2.516 83 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.221 83 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.221 83 G C 1.537 176.341 174.900 -0.159 0.000 1.107 83 G CA 0.984 45.973 45.100 -0.185 0.000 0.747 83 G HN 0.513 nan 8.290 nan 0.000 0.567 84 R N -0.988 119.405 120.500 -0.179 0.000 2.572 84 R HA 0.208 4.548 4.340 -0.000 0.000 0.370 84 R C 0.021 176.188 176.300 -0.221 0.000 1.005 84 R CA -0.344 55.656 56.100 -0.167 0.000 1.146 84 R CB 0.436 30.644 30.300 -0.154 0.000 1.390 84 R HN -0.022 nan 8.270 nan 0.000 0.553 85 R N -0.243 120.112 120.500 -0.242 0.000 2.583 85 R HA 0.200 4.540 4.340 -0.000 0.000 0.282 85 R C 0.046 176.236 176.300 -0.183 0.000 1.288 85 R CA 0.216 56.082 56.100 -0.389 0.000 1.415 85 R CB 0.842 30.683 30.300 -0.765 0.000 1.331 85 R HN 0.378 nan 8.270 nan 0.000 0.719 86 G N 0.367 109.103 108.800 -0.106 0.000 2.175 86 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.265 86 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.265 86 G C 0.789 175.697 174.900 0.014 0.000 0.979 86 G CA 0.791 45.876 45.100 -0.025 0.000 0.663 86 G HN 0.925 nan 8.290 nan 0.000 0.533 87 G N 0.127 108.920 108.800 -0.013 0.000 2.566 87 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.280 87 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.280 87 G C 1.067 175.967 174.900 0.001 0.000 1.225 87 G CA 1.951 47.020 45.100 -0.052 0.000 0.966 87 G HN 1.948 nan 8.290 nan 0.000 0.560 88 E N -0.164 120.026 120.200 -0.017 0.000 2.019 88 E HA -0.216 4.134 4.350 -0.000 0.000 0.208 88 E C 2.170 178.814 176.600 0.073 0.000 1.030 88 E CA 2.022 58.431 56.400 0.014 0.000 0.856 88 E CB -0.609 29.090 29.700 -0.002 0.000 0.781 88 E HN 0.745 nan 8.360 nan 0.000 0.471 89 E N 0.341 120.576 120.200 0.059 0.000 2.035 89 E HA -0.197 4.153 4.350 -0.000 0.000 0.204 89 E C 1.915 178.576 176.600 0.103 0.000 1.025 89 E CA 1.688 58.130 56.400 0.070 0.000 0.835 89 E CB -0.475 29.254 29.700 0.048 0.000 0.764 89 E HN 0.476 nan 8.360 nan 0.000 0.457 90 G N -1.126 107.744 108.800 0.118 0.000 3.233 90 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.234 90 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.234 90 G C 0.895 175.924 174.900 0.215 0.000 1.137 90 G CA -0.335 44.849 45.100 0.140 0.000 0.763 90 G HN 0.294 nan 8.290 nan 0.000 0.549 91 F N 2.045 122.052 119.950 0.095 0.000 2.069 91 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 91 F C 2.381 178.315 175.800 0.222 0.000 1.113 91 F CA 1.891 59.985 58.000 0.156 0.000 1.214 91 F CB 0.090 39.146 39.000 0.093 0.000 0.978 91 F HN 0.140 nan 8.300 nan 0.000 0.474 92 N N 0.011 118.811 118.700 0.166 0.000 2.007 92 N HA -0.214 4.526 4.740 -0.000 0.000 0.197 92 N C 1.718 177.224 175.510 -0.006 0.000 1.050 92 N CA 2.583 55.662 53.050 0.049 0.000 0.856 92 N CB -1.213 37.336 38.487 0.102 0.000 1.050 92 N HN 0.240 nan 8.380 nan 0.000 0.423 93 T N 0.758 115.342 114.554 0.050 0.000 2.649 93 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 93 T C 1.638 176.367 174.700 0.048 0.000 1.036 93 T CA 1.631 63.760 62.100 0.049 0.000 1.157 93 T CB -0.759 68.156 68.868 0.078 0.000 0.861 93 T HN 0.346 nan 8.240 nan 0.000 0.445 94 F N 1.257 121.166 119.950 -0.068 0.000 2.069 94 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 94 F C 2.139 177.894 175.800 -0.074 0.000 1.113 94 F CA 1.181 59.144 58.000 -0.062 0.000 1.214 94 F CB -0.376 38.571 39.000 -0.089 0.000 0.978 94 F HN 0.044 nan 8.300 nan 0.000 0.474 95 L N 0.278 121.235 121.223 -0.443 0.000 2.201 95 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 95 L C 2.392 179.099 176.870 -0.271 0.000 1.105 95 L CA 1.142 55.674 54.840 -0.513 0.000 0.775 95 L CB -0.613 41.174 42.059 -0.454 0.000 0.913 95 L HN 0.322 nan 8.230 nan 0.000 0.440 96 Q N -0.204 119.489 119.800 -0.179 0.000 2.061 96 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 96 Q C 2.240 178.161 176.000 -0.131 0.000 0.984 96 Q CA 1.929 57.670 55.803 -0.102 0.000 0.846 96 Q CB -0.369 28.337 28.738 -0.053 0.000 0.902 96 Q HN 0.597 nan 8.270 nan 0.000 0.421 97 A N 0.698 123.417 122.820 -0.168 0.000 1.855 97 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 97 A C 1.888 179.332 177.584 -0.233 0.000 1.191 97 A CA 1.126 53.068 52.037 -0.158 0.000 0.613 97 A CB -1.333 17.613 19.000 -0.090 0.000 0.829 97 A HN 0.637 nan 8.150 nan 0.000 0.442 98 W N 0.380 121.308 121.300 -0.620 0.000 2.290 98 W HA -0.276 4.383 4.660 -0.001 0.000 0.311 98 W C 1.831 178.185 176.519 -0.275 0.000 1.238 98 W CA 2.535 59.529 57.345 -0.585 0.000 1.255 98 W CB -0.255 28.593 29.460 -1.019 0.000 1.145 98 W HN 0.294 nan 8.180 nan 0.000 0.506 99 M N 0.938 120.415 119.600 -0.206 0.000 2.236 99 M HA -0.137 4.343 4.480 -0.000 0.000 0.266 99 M C 2.017 178.180 176.300 -0.227 0.000 1.070 99 M CA 1.940 57.143 55.300 -0.161 0.000 1.137 99 M CB -1.376 31.233 32.600 0.015 0.000 1.378 99 M HN 0.085 nan 8.290 nan 0.000 0.426 100 K N 1.437 121.717 120.400 -0.199 0.000 2.288 100 K HA -0.049 4.270 4.320 -0.000 0.000 0.201 100 K C 1.615 178.079 176.600 -0.228 0.000 1.048 100 K CA 1.193 57.374 56.287 -0.176 0.000 0.956 100 K CB -0.701 31.734 32.500 -0.109 0.000 0.746 100 K HN 0.515 nan 8.250 nan 0.000 0.461 101 I N -1.209 119.175 120.570 -0.310 0.000 3.251 101 I HA 0.014 4.184 4.170 -0.000 0.000 0.277 101 I C 0.074 175.967 176.117 -0.374 0.000 1.268 101 I CA -0.415 60.696 61.300 -0.314 0.000 1.449 101 I CB -0.123 37.693 38.000 -0.307 0.000 1.083 101 I HN -0.050 nan 8.210 nan 0.000 0.464 102 Q N 3.243 122.771 119.800 -0.454 0.000 2.394 102 Q HA 0.346 4.686 4.340 -0.000 0.000 0.248 102 Q C -2.228 173.590 176.000 -0.304 0.000 0.992 102 Q CA -1.893 53.664 55.803 -0.410 0.000 0.888 102 Q CB -0.071 28.410 28.738 -0.429 0.000 1.257 102 Q HN 0.183 nan 8.270 nan 0.000 0.462 103 P HA 0.171 nan 4.420 nan 0.000 0.276 103 P C 0.405 177.597 177.300 -0.180 0.000 1.244 103 P CA -0.299 62.678 63.100 -0.204 0.000 0.801 103 P CB 0.806 32.420 31.700 -0.143 0.000 1.006 104 L N 0.566 121.693 121.223 -0.161 0.000 2.156 104 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 104 L C 0.482 177.309 176.870 -0.071 0.000 1.095 104 L CA 0.829 55.595 54.840 -0.124 0.000 0.770 104 L CB -0.684 41.322 42.059 -0.088 0.000 0.914 104 L HN 0.475 nan 8.230 nan 0.000 0.439 105 N N -0.815 117.852 118.700 -0.054 0.000 2.776 105 N HA -0.151 4.589 4.740 -0.000 0.000 0.250 105 N C -0.002 175.498 175.510 -0.016 0.000 1.112 105 N CA 0.862 53.892 53.050 -0.034 0.000 0.733 105 N CB -1.747 36.717 38.487 -0.038 0.000 1.097 105 N HN 0.265 nan 8.380 nan 0.000 0.558 106 V N 0.523 120.433 119.914 -0.007 0.000 2.521 106 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 106 V C -1.798 174.300 176.094 0.006 0.000 1.034 106 V CA -0.977 61.326 62.300 0.004 0.000 1.045 106 V CB 0.564 32.395 31.823 0.014 0.000 0.974 106 V HN -0.070 nan 8.190 nan 0.000 0.480 107 P HA 0.356 nan 4.420 nan 0.000 0.266 107 P C 0.889 178.197 177.300 0.012 0.000 1.215 107 P CA 1.298 64.403 63.100 0.008 0.000 0.763 107 P CB 0.775 32.478 31.700 0.006 0.000 0.806 108 G N 2.670 111.480 108.800 0.017 0.000 2.253 108 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.251 108 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.251 108 G C 0.558 175.471 174.900 0.021 0.000 0.998 108 G CA -0.112 45.001 45.100 0.022 0.000 0.621 108 G HN 0.673 nan 8.290 nan 0.000 0.524 109 R N 1.122 121.631 120.500 0.016 0.000 2.679 109 R HA 0.430 4.769 4.340 -0.000 0.000 0.268 109 R C 0.767 177.074 176.300 0.011 0.000 1.044 109 R CA -0.388 55.715 56.100 0.005 0.000 1.105 109 R CB 0.240 30.547 30.300 0.012 0.000 0.989 109 R HN 0.415 nan 8.270 nan 0.000 0.447 110 R N 1.522 121.996 120.500 -0.044 0.000 2.570 110 R HA 0.130 4.470 4.340 -0.000 0.000 0.277 110 R C -0.461 175.859 176.300 0.034 0.000 1.039 110 R CA 0.275 56.346 56.100 -0.049 0.000 1.065 110 R CB 0.736 30.701 30.300 -0.558 0.000 0.964 110 R HN 0.559 nan 8.270 nan 0.000 0.428 111 A N 3.337 126.250 122.820 0.155 0.000 2.340 111 A HA 0.581 4.901 4.320 -0.000 0.000 0.331 111 A C -0.677 176.995 177.584 0.147 0.000 1.140 111 A CA -0.818 51.282 52.037 0.106 0.000 0.801 111 A CB 1.340 20.376 19.000 0.060 0.000 1.234 111 A HN 0.763 nan 8.150 nan 0.000 0.469 112 M N 3.031 122.676 119.600 0.075 0.000 2.294 112 M HA 0.553 5.033 4.480 -0.000 0.000 0.335 112 M C -2.639 173.574 176.300 -0.146 0.000 1.079 112 M CA -1.882 53.465 55.300 0.078 0.000 0.982 112 M CB 1.894 34.613 32.600 0.199 0.000 1.651 112 M HN 0.362 nan 8.290 nan 0.000 0.437 113 P HA 0.136 nan 4.420 nan 0.000 0.273 113 P C -1.723 175.037 177.300 -0.900 0.000 1.250 113 P CA -0.333 62.405 63.100 -0.604 0.000 0.793 113 P CB 0.430 31.686 31.700 -0.740 0.000 1.011 114 Q N 0.354 119.720 119.800 -0.723 0.000 2.314 114 Q HA 0.259 4.599 4.340 -0.000 0.000 0.257 114 Q C -0.763 174.771 176.000 -0.776 0.000 0.975 114 Q CA 0.413 55.793 55.803 -0.705 0.000 0.933 114 Q CB -0.339 28.038 28.738 -0.601 0.000 1.195 114 Q HN 0.281 nan 8.270 nan 0.000 0.426 115 F N 1.392 121.182 119.950 -0.266 0.000 2.746 115 F HA 0.166 4.692 4.527 -0.000 0.000 0.297 115 F C 0.249 176.024 175.800 -0.041 0.000 1.113 115 F CA 0.020 57.946 58.000 -0.125 0.000 1.367 115 F CB 0.143 39.113 39.000 -0.050 0.000 1.111 115 F HN 0.679 nan 8.300 nan 0.000 0.590 116 H N 0.665 119.792 119.070 0.095 0.000 2.765 116 H HA -0.117 4.439 4.556 0.000 0.000 0.332 116 H C -0.191 175.178 175.328 0.068 0.000 1.180 116 H CA 0.149 56.227 56.048 0.049 0.000 1.142 116 H CB -1.751 28.029 29.762 0.030 0.000 1.576 116 H HN 0.223 nan 8.280 nan 0.000 0.420 117 L N 0.837 122.142 121.223 0.137 0.000 2.334 117 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 117 L C 1.159 178.072 176.870 0.072 0.000 1.036 117 L CA -0.551 54.352 54.840 0.105 0.000 0.807 117 L CB 1.641 43.758 42.059 0.097 0.000 1.231 117 L HN 0.410 nan 8.230 nan 0.000 0.438 118 S N -0.073 115.661 115.700 0.056 0.000 2.593 118 S HA 0.040 4.510 4.470 -0.000 0.000 0.269 118 S C 0.986 175.608 174.600 0.035 0.000 1.334 118 S CA -0.118 58.107 58.200 0.041 0.000 1.015 118 S CB 1.081 64.301 63.200 0.032 0.000 0.912 118 S HN 0.804 nan 8.310 nan 0.000 0.541 119 E N 2.124 122.341 120.200 0.027 0.000 2.160 119 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 119 E C 1.875 178.492 176.600 0.028 0.000 0.991 119 E CA 1.305 57.719 56.400 0.023 0.000 0.810 119 E CB -1.152 28.558 29.700 0.017 0.000 0.742 119 E HN 0.796 nan 8.360 nan 0.000 0.466 120 G N 0.744 109.560 108.800 0.027 0.000 2.446 120 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.217 120 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.217 120 G C 1.596 176.517 174.900 0.034 0.000 1.168 120 G CA 0.981 46.098 45.100 0.028 0.000 0.771 120 G HN 0.307 nan 8.290 nan 0.000 0.551 121 Q N -0.351 119.470 119.800 0.035 0.000 2.079 121 Q HA -0.035 4.305 4.340 -0.000 0.000 0.200 121 Q C 2.904 178.939 176.000 0.060 0.000 0.974 121 Q CA 1.293 57.121 55.803 0.041 0.000 0.840 121 Q CB -0.176 28.584 28.738 0.037 0.000 0.898 121 Q HN 0.394 nan 8.270 nan 0.000 0.430 122 V N 1.038 120.986 119.914 0.057 0.000 2.343 122 V HA -0.262 3.857 4.120 -0.000 0.000 0.247 122 V C 1.633 177.773 176.094 0.078 0.000 1.051 122 V CA 2.120 64.460 62.300 0.066 0.000 1.036 122 V CB -0.545 31.301 31.823 0.039 0.000 0.654 122 V HN 0.356 nan 8.190 nan 0.000 0.451 123 D N -0.255 120.183 120.400 0.063 0.000 2.218 123 D HA -0.177 4.463 4.640 -0.000 0.000 0.204 123 D C 1.791 178.151 176.300 0.100 0.000 0.976 123 D CA 1.093 55.138 54.000 0.074 0.000 0.853 123 D CB -0.036 40.798 40.800 0.056 0.000 0.939 123 D HN 0.412 nan 8.370 nan 0.000 0.481 124 D N -0.352 120.104 120.400 0.093 0.000 2.103 124 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 124 D C 2.264 178.668 176.300 0.173 0.000 0.978 124 D CA 0.295 54.356 54.000 0.102 0.000 0.829 124 D CB -0.320 40.515 40.800 0.059 0.000 0.981 124 D HN 0.251 nan 8.370 nan 0.000 0.464 125 L N 0.820 122.156 121.223 0.188 0.000 2.013 125 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 125 L C 2.429 179.510 176.870 0.353 0.000 1.073 125 L CA 1.433 56.450 54.840 0.296 0.000 0.753 125 L CB -0.348 41.864 42.059 0.255 0.000 0.890 125 L HN -0.006 nan 8.230 nan 0.000 0.432 126 A N -0.371 122.619 122.820 0.282 0.000 1.858 126 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 126 A C 2.072 179.862 177.584 0.344 0.000 1.190 126 A CA 1.652 53.913 52.037 0.373 0.000 0.617 126 A CB -0.445 18.714 19.000 0.265 0.000 0.827 126 A HN 0.449 nan 8.150 nan 0.000 0.443 127 E N -0.758 119.593 120.200 0.252 0.000 2.085 127 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 127 E C 1.844 178.588 176.600 0.239 0.000 0.994 127 E CA 1.349 57.875 56.400 0.210 0.000 0.801 127 E CB -0.659 29.130 29.700 0.148 0.000 0.743 127 E HN 0.750 nan 8.360 nan 0.000 0.453 128 F N 1.697 121.713 119.950 0.109 0.000 2.120 128 F HA -0.236 4.291 4.527 -0.000 0.000 0.300 128 F C 2.165 178.047 175.800 0.137 0.000 1.095 128 F CA 1.307 59.365 58.000 0.096 0.000 1.249 128 F CB -0.069 38.954 39.000 0.038 0.000 0.995 128 F HN -0.086 nan 8.300 nan 0.000 0.480 129 L N 0.068 121.230 121.223 -0.102 0.000 2.044 129 L HA -0.177 4.163 4.340 -0.000 0.000 0.205 129 L C 2.511 179.255 176.870 -0.210 0.000 1.075 129 L CA 1.338 56.032 54.840 -0.243 0.000 0.747 129 L CB -0.764 41.326 42.059 0.051 0.000 0.903 129 L HN 0.053 nan 8.230 nan 0.000 0.435 130 K N -0.605 119.751 120.400 -0.074 0.000 2.044 130 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 130 K C 1.959 178.529 176.600 -0.049 0.000 1.049 130 K CA 2.294 58.521 56.287 -0.100 0.000 0.927 130 K CB -0.327 32.192 32.500 0.031 0.000 0.713 130 K HN 0.336 nan 8.250 nan 0.000 0.443 131 W N 1.238 122.441 121.300 -0.161 0.000 2.407 131 W HA -0.117 4.543 4.660 0.000 0.000 0.305 131 W C 2.163 178.556 176.519 -0.210 0.000 1.196 131 W CA 1.298 58.559 57.345 -0.140 0.000 1.311 131 W CB -0.281 29.137 29.460 -0.070 0.000 1.135 131 W HN -0.111 nan 8.180 nan 0.000 0.514 132 S N 0.203 115.800 115.700 -0.172 0.000 2.400 132 S HA -0.315 4.155 4.470 -0.000 0.000 0.234 132 S C 1.966 176.317 174.600 -0.414 0.000 1.049 132 S CA 2.104 60.048 58.200 -0.427 0.000 1.039 132 S CB -0.901 61.952 63.200 -0.579 0.000 0.856 132 S HN 0.495 nan 8.310 nan 0.000 0.465 133 S N 0.667 116.166 115.700 -0.334 0.000 2.489 133 S HA 0.100 4.570 4.470 -0.000 0.000 0.228 133 S C 1.231 175.674 174.600 -0.261 0.000 0.995 133 S CA 0.338 58.376 58.200 -0.269 0.000 0.934 133 S CB -0.124 62.920 63.200 -0.259 0.000 0.771 133 S HN 0.449 nan 8.310 nan 0.000 0.522 134 K N 0.608 120.809 120.400 -0.332 0.000 2.372 134 K HA 0.360 4.680 4.320 -0.000 0.000 0.200 134 K C -0.090 176.289 176.600 -0.368 0.000 1.022 134 K CA -0.203 55.903 56.287 -0.302 0.000 1.125 134 K CB 0.150 32.494 32.500 -0.259 0.000 0.855 134 K HN 0.443 nan 8.250 nan 0.000 0.524 135 I N 2.445 122.739 120.570 -0.460 0.000 2.710 135 I HA -0.095 4.075 4.170 -0.000 0.000 0.286 135 I C 0.697 176.676 176.117 -0.230 0.000 1.181 135 I CA 0.046 61.097 61.300 -0.416 0.000 1.430 135 I CB 0.289 38.031 38.000 -0.430 0.000 1.367 135 I HN 0.042 nan 8.210 nan 0.000 0.577 136 D N 5.180 125.476 120.400 -0.172 0.000 2.346 136 D HA -0.038 4.602 4.640 -0.000 0.000 0.267 136 D C 0.557 176.814 176.300 -0.072 0.000 1.320 136 D CA 0.496 54.435 54.000 -0.100 0.000 0.951 136 D CB 0.661 41.417 40.800 -0.074 0.000 1.079 136 D HN 0.493 nan 8.370 nan 0.000 0.509 137 T N 3.112 117.641 114.554 -0.043 0.000 3.176 137 T HA 0.024 4.374 4.350 -0.000 0.000 0.263 137 T C 0.295 175.021 174.700 0.043 0.000 1.021 137 T CA -0.291 61.806 62.100 -0.005 0.000 0.905 137 T CB -0.282 68.603 68.868 0.028 0.000 1.057 137 T HN 0.489 nan 8.240 nan 0.000 0.558 138 N N 2.296 121.011 118.700 0.024 0.000 2.754 138 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 138 N C -0.075 175.478 175.510 0.071 0.000 1.093 138 N CA 0.961 54.034 53.050 0.038 0.000 0.699 138 N CB -1.087 37.421 38.487 0.035 0.000 1.016 138 N HN 0.541 nan 8.380 nan 0.000 0.552 139 Q N -4.375 115.461 119.800 0.059 0.000 2.493 139 Q HA -0.240 4.100 4.340 -0.000 0.000 0.260 139 Q C -0.189 175.858 176.000 0.079 0.000 0.905 139 Q CA 1.283 57.111 55.803 0.041 0.000 1.140 139 Q CB -1.826 26.918 28.738 0.010 0.000 1.435 139 Q HN 0.707 nan 8.270 nan 0.000 0.581 140 W N 2.296 123.566 121.300 -0.050 0.000 2.438 140 W HA 0.458 5.119 4.660 0.001 0.000 0.324 140 W C -1.991 174.495 176.519 -0.056 0.000 1.119 140 W CA -1.469 55.850 57.345 -0.044 0.000 1.221 140 W CB 0.820 30.260 29.460 -0.033 0.000 1.253 140 W HN -0.099 nan 8.180 nan 0.000 0.555 141 P HA 0.280 nan 4.420 nan 0.000 0.277 141 P C -2.210 174.616 177.300 -0.789 0.000 1.271 141 P CA -1.061 60.970 63.100 -1.782 0.000 0.795 141 P CB 0.406 31.174 31.700 -1.554 0.000 1.101 142 P HA -0.101 nan 4.420 nan 0.000 0.218 142 P C 0.010 177.159 177.300 -0.250 0.000 1.148 142 P CA 1.646 64.547 63.100 -0.332 0.000 0.822 142 P CB -0.037 31.511 31.700 -0.254 0.000 0.784 143 N N -2.854 115.681 118.700 -0.276 0.000 3.364 143 N HA 0.079 4.819 4.740 -0.000 0.000 0.294 143 N C 0.475 175.871 175.510 -0.191 0.000 1.562 143 N CA -0.845 52.090 53.050 -0.193 0.000 0.862 143 N CB 0.223 38.622 38.487 -0.146 0.000 1.691 143 N HN -0.238 nan 8.380 nan 0.000 0.572 144 K N -1.008 119.305 120.400 -0.144 0.000 2.209 144 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 144 K C 0.458 176.979 176.600 -0.131 0.000 1.048 144 K CA 1.271 57.478 56.287 -0.133 0.000 0.940 144 K CB -0.108 32.327 32.500 -0.108 0.000 0.729 144 K HN 0.415 nan 8.250 nan 0.000 0.451 145 E N 0.981 121.106 120.200 -0.125 0.000 2.208 145 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 145 E C 1.119 177.653 176.600 -0.109 0.000 0.988 145 E CA 1.003 57.343 56.400 -0.101 0.000 0.828 145 E CB -0.224 29.429 29.700 -0.079 0.000 0.763 145 E HN 0.569 nan 8.360 nan 0.000 0.478 146 G N 0.000 108.692 108.800 -0.179 0.000 5.446 146 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 146 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 146 G CA 0.000 44.971 45.100 -0.214 0.000 0.502 146 G HN 0.000 nan 8.290 nan 0.000 0.925