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 1myt_1_A DATA FIRST_RESID 5 DATA SEQUENCE ADFDAVLKCW GPVEADYTTM GGLVLTRLFK EHPETQKLFP KFAGIXAQAD DATA SEQUENCE IAGNAAISAH GATVLKKLGE LLKAKGSHAA ILKPLANSHA TKHKIPINNF DATA SEQUENCE KLISEVLVKV MHEKAGLDXX AGGQTALRNV MGIIIADLEA NYKELGFSG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.625 177.584 0.068 0.000 1.274 5 A CA 0.000 52.093 52.037 0.094 0.000 0.836 5 A CB 0.000 19.035 19.000 0.059 0.000 0.831 6 D N -0.543 119.880 120.400 0.038 0.000 2.317 6 D HA 0.087 4.727 4.640 -0.000 0.000 0.211 6 D C 1.114 177.337 176.300 -0.128 0.000 0.966 6 D CA 1.117 55.073 54.000 -0.074 0.000 0.876 6 D CB -0.128 40.581 40.800 -0.151 0.000 0.927 6 D HN 0.551 nan 8.370 nan 0.000 0.519 7 F N 0.221 120.169 119.950 -0.004 0.000 2.317 7 F HA 0.027 4.554 4.527 -0.000 0.000 0.293 7 F C 2.120 177.916 175.800 -0.007 0.000 1.085 7 F CA 0.485 58.477 58.000 -0.015 0.000 1.390 7 F CB -0.056 38.932 39.000 -0.020 0.000 1.077 7 F HN -0.164 nan 8.300 nan 0.000 0.517 8 D N 0.066 120.579 120.400 0.188 0.000 2.144 8 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 8 D C 2.229 178.580 176.300 0.085 0.000 0.984 8 D CA 1.256 55.324 54.000 0.114 0.000 0.834 8 D CB -0.032 40.819 40.800 0.085 0.000 0.955 8 D HN 0.156 nan 8.370 nan 0.000 0.465 9 A N -0.340 122.521 122.820 0.067 0.000 1.898 9 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 9 A C 2.419 180.041 177.584 0.063 0.000 1.181 9 A CA 1.254 53.322 52.037 0.051 0.000 0.620 9 A CB -0.743 18.274 19.000 0.028 0.000 0.819 9 A HN 0.192 nan 8.150 nan 0.000 0.442 10 V N 0.188 120.132 119.914 0.050 0.000 2.358 10 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 10 V C 2.496 178.671 176.094 0.136 0.000 1.047 10 V CA 1.835 64.175 62.300 0.065 0.000 1.035 10 V CB -0.725 31.082 31.823 -0.026 0.000 0.658 10 V HN 0.561 nan 8.190 nan 0.000 0.452 11 L N -0.516 120.777 121.223 0.117 0.000 2.265 11 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 11 L C 2.581 179.556 176.870 0.175 0.000 1.117 11 L CA 1.036 55.967 54.840 0.151 0.000 0.782 11 L CB -0.520 41.599 42.059 0.101 0.000 0.914 11 L HN 0.255 nan 8.230 nan 0.000 0.441 12 K N -0.467 120.011 120.400 0.129 0.000 2.103 12 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 12 K C 1.977 178.645 176.600 0.113 0.000 1.052 12 K CA 1.124 57.472 56.287 0.102 0.000 0.945 12 K CB -0.623 31.920 32.500 0.072 0.000 0.722 12 K HN 0.338 nan 8.250 nan 0.000 0.443 13 C N 0.028 119.413 119.300 0.140 0.000 2.562 13 C HA 0.074 4.534 4.460 -0.000 0.000 0.266 13 C C 2.145 177.246 174.990 0.185 0.000 1.382 13 C CA -0.808 58.290 59.018 0.134 0.000 1.742 13 C CB -1.045 26.771 27.740 0.127 0.000 1.812 13 C HN 0.550 nan 8.230 nan 0.000 0.559 14 W N 1.799 123.109 121.300 0.017 0.000 2.518 14 W HA 0.028 4.688 4.660 -0.000 0.000 0.273 14 W C 1.956 178.463 176.519 -0.019 0.000 1.247 14 W CA 1.175 58.531 57.345 0.019 0.000 1.288 14 W CB -0.427 29.063 29.460 0.050 0.000 1.107 14 W HN 0.429 nan 8.180 nan 0.000 0.586 15 G N 2.059 110.880 108.800 0.036 0.000 2.574 15 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 15 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 15 G C -0.780 174.003 174.900 -0.194 0.000 1.173 15 G CA 1.475 46.532 45.100 -0.070 0.000 0.772 15 G HN 0.208 nan 8.290 nan 0.000 0.585 16 P HA -0.023 nan 4.420 nan 0.000 0.219 16 P C 1.941 179.050 177.300 -0.320 0.000 1.146 16 P CA 0.810 63.788 63.100 -0.203 0.000 0.808 16 P CB -0.024 31.590 31.700 -0.143 0.000 0.779 17 V N -0.218 119.396 119.914 -0.500 0.000 2.302 17 V HA -0.157 3.963 4.120 -0.000 0.000 0.243 17 V C 2.392 177.984 176.094 -0.836 0.000 1.036 17 V CA 1.616 63.502 62.300 -0.691 0.000 1.020 17 V CB -1.139 30.006 31.823 -1.131 0.000 0.657 17 V HN 0.127 nan 8.190 nan 0.000 0.453 18 E N 0.323 119.925 120.200 -0.996 0.000 2.333 18 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 18 E C 2.076 178.255 176.600 -0.701 0.000 1.007 18 E CA 0.922 56.630 56.400 -1.153 0.000 0.845 18 E CB -0.140 29.251 29.700 -0.516 0.000 0.766 18 E HN 0.587 nan 8.360 nan 0.000 0.507 19 A N 0.560 123.111 122.820 -0.449 0.000 2.067 19 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 19 A C 0.860 178.295 177.584 -0.248 0.000 1.158 19 A CA 1.306 53.179 52.037 -0.273 0.000 0.661 19 A CB 0.260 19.142 19.000 -0.196 0.000 0.801 19 A HN 0.254 nan 8.150 nan 0.000 0.452 20 D N -2.527 117.691 120.400 -0.304 0.000 2.634 20 D HA 0.219 4.859 4.640 -0.000 0.000 0.236 20 D C -0.292 175.933 176.300 -0.125 0.000 1.323 20 D CA -0.541 53.353 54.000 -0.176 0.000 0.884 20 D CB -0.365 40.365 40.800 -0.117 0.000 1.496 20 D HN 0.063 nan 8.370 nan 0.000 0.525 21 Y N 0.728 120.973 120.300 -0.093 0.000 2.274 21 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 21 Y C 2.404 178.260 175.900 -0.074 0.000 1.145 21 Y CA 1.368 59.414 58.100 -0.089 0.000 1.203 21 Y CB -0.456 37.981 38.460 -0.040 0.000 0.984 21 Y HN 0.288 nan 8.280 nan 0.000 0.533 22 T N -1.337 113.277 114.554 0.100 0.000 2.737 22 T HA -0.142 4.208 4.350 -0.000 0.000 0.265 22 T C 1.956 176.653 174.700 -0.005 0.000 1.038 22 T CA 1.977 64.097 62.100 0.035 0.000 1.144 22 T CB -0.551 68.330 68.868 0.023 0.000 0.866 22 T HN 0.307 nan 8.240 nan 0.000 0.434 23 T N 1.846 116.386 114.554 -0.024 0.000 2.737 23 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 23 T C 1.993 176.661 174.700 -0.054 0.000 1.038 23 T CA 1.129 63.203 62.100 -0.045 0.000 1.144 23 T CB -0.320 68.516 68.868 -0.053 0.000 0.866 23 T HN 0.140 nan 8.240 nan 0.000 0.434 24 M N 1.405 120.973 119.600 -0.054 0.000 2.254 24 M HA 0.151 4.631 4.480 -0.000 0.000 0.265 24 M C 2.204 178.473 176.300 -0.052 0.000 1.066 24 M CA 1.187 56.448 55.300 -0.066 0.000 1.123 24 M CB -0.711 31.831 32.600 -0.097 0.000 1.388 24 M HN 0.256 nan 8.290 nan 0.000 0.425 25 G N -0.904 107.879 108.800 -0.028 0.000 2.421 25 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 25 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 25 G C 1.518 176.360 174.900 -0.097 0.000 1.171 25 G CA 0.738 45.808 45.100 -0.050 0.000 0.775 25 G HN 0.601 nan 8.290 nan 0.000 0.543 26 G N 0.607 109.350 108.800 -0.095 0.000 2.440 26 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 26 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 26 G C 1.697 176.516 174.900 -0.134 0.000 1.154 26 G CA 0.928 45.955 45.100 -0.123 0.000 0.767 26 G HN 0.307 nan 8.290 nan 0.000 0.552 27 L N 0.454 121.615 121.223 -0.103 0.000 2.027 27 L HA 0.011 4.351 4.340 -0.000 0.000 0.206 27 L C 3.184 179.985 176.870 -0.115 0.000 1.074 27 L CA 0.843 55.625 54.840 -0.096 0.000 0.745 27 L CB -1.014 41.000 42.059 -0.074 0.000 0.898 27 L HN 0.115 nan 8.230 nan 0.000 0.433 28 V N -0.790 119.058 119.914 -0.110 0.000 2.261 28 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 28 V C 2.456 178.425 176.094 -0.208 0.000 1.047 28 V CA 1.223 63.457 62.300 -0.110 0.000 1.015 28 V CB -0.519 31.265 31.823 -0.066 0.000 0.642 28 V HN 0.262 nan 8.190 nan 0.000 0.446 29 L N -0.079 120.961 121.223 -0.304 0.000 2.141 29 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 29 L C 2.562 179.000 176.870 -0.720 0.000 1.094 29 L CA 2.039 56.502 54.840 -0.628 0.000 0.763 29 L CB -1.575 40.075 42.059 -0.681 0.000 0.908 29 L HN 0.361 nan 8.230 nan 0.000 0.437 30 T N -1.140 113.189 114.554 -0.375 0.000 2.684 30 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 30 T C 2.112 176.726 174.700 -0.144 0.000 1.036 30 T CA 1.699 63.675 62.100 -0.206 0.000 1.148 30 T CB -0.111 68.685 68.868 -0.121 0.000 0.863 30 T HN 0.151 nan 8.240 nan 0.000 0.436 31 R N 0.548 120.964 120.500 -0.140 0.000 2.075 31 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 31 R C 2.264 178.535 176.300 -0.048 0.000 1.126 31 R CA 0.918 56.975 56.100 -0.072 0.000 0.963 31 R CB -0.771 29.498 30.300 -0.052 0.000 0.858 31 R HN 0.294 nan 8.270 nan 0.000 0.435 32 L N -0.148 121.011 121.223 -0.107 0.000 1.990 32 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 32 L C 1.699 178.669 176.870 0.167 0.000 1.072 32 L CA 1.864 56.708 54.840 0.008 0.000 0.755 32 L CB -0.621 41.359 42.059 -0.133 0.000 0.889 32 L HN 0.155 nan 8.230 nan 0.000 0.432 33 F N 0.021 119.992 119.950 0.035 0.000 2.234 33 F HA -0.105 4.422 4.527 0.000 0.000 0.299 33 F C 2.396 178.201 175.800 0.009 0.000 1.087 33 F CA 0.978 58.996 58.000 0.030 0.000 1.340 33 F CB -1.084 37.910 39.000 -0.012 0.000 1.031 33 F HN 0.141 nan 8.300 nan 0.000 0.500 34 K N 0.136 120.624 120.400 0.146 0.000 2.076 34 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 34 K C 1.816 178.413 176.600 -0.004 0.000 1.051 34 K CA 1.097 57.418 56.287 0.057 0.000 0.949 34 K CB -0.159 32.351 32.500 0.017 0.000 0.726 34 K HN 0.299 nan 8.250 nan 0.000 0.443 35 E N -0.303 119.860 120.200 -0.062 0.000 2.230 35 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 35 E C 0.088 176.410 176.600 -0.463 0.000 0.987 35 E CA 0.640 56.874 56.400 -0.276 0.000 0.841 35 E CB 0.310 29.776 29.700 -0.390 0.000 0.783 35 E HN 0.307 nan 8.360 nan 0.000 0.481 36 H N -0.685 118.447 119.070 0.104 0.000 2.439 36 H HA 0.155 4.711 4.556 -0.000 0.000 0.228 36 H C -2.070 173.346 175.328 0.147 0.000 1.423 36 H CA -1.746 54.369 56.048 0.112 0.000 1.386 36 H CB 0.879 30.708 29.762 0.113 0.000 1.641 36 H HN 0.054 nan 8.280 nan 0.000 0.508 37 P HA -0.208 nan 4.420 nan 0.000 0.218 37 P C 1.727 179.091 177.300 0.105 0.000 1.146 37 P CA 1.220 64.398 63.100 0.130 0.000 0.813 37 P CB 0.418 32.161 31.700 0.071 0.000 0.778 38 E N 0.231 120.505 120.200 0.123 0.000 2.209 38 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 38 E C 1.483 178.148 176.600 0.109 0.000 0.993 38 E CA 2.113 58.569 56.400 0.094 0.000 0.819 38 E CB -1.815 27.938 29.700 0.089 0.000 0.745 38 E HN 0.357 nan 8.360 nan 0.000 0.477 39 T N -1.686 112.981 114.554 0.189 0.000 2.951 39 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 39 T C 1.994 176.854 174.700 0.267 0.000 1.073 39 T CA 1.201 63.457 62.100 0.260 0.000 1.134 39 T CB -0.187 68.914 68.868 0.389 0.000 0.884 39 T HN 0.239 nan 8.240 nan 0.000 0.479 40 Q N 1.108 120.912 119.800 0.006 0.000 2.170 40 Q HA -0.101 4.239 4.340 -0.000 0.000 0.203 40 Q C 2.108 178.049 176.000 -0.099 0.000 0.976 40 Q CA 1.224 56.758 55.803 -0.450 0.000 0.858 40 Q CB -0.145 28.185 28.738 -0.679 0.000 0.907 40 Q HN 0.592 nan 8.270 nan 0.000 0.433 41 K N 0.034 120.418 120.400 -0.027 0.000 2.280 41 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 41 K C 1.773 178.372 176.600 -0.002 0.000 1.047 41 K CA 0.724 57.006 56.287 -0.009 0.000 0.942 41 K CB 0.020 32.519 32.500 -0.002 0.000 0.739 41 K HN 0.268 nan 8.250 nan 0.000 0.457 42 L N -0.015 121.212 121.223 0.006 0.000 2.552 42 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 42 L C 0.121 176.825 176.870 -0.277 0.000 1.146 42 L CA 0.332 55.099 54.840 -0.122 0.000 0.858 42 L CB 0.017 41.975 42.059 -0.169 0.000 0.969 42 L HN 0.019 nan 8.230 nan 0.000 0.451 43 F N -0.129 119.754 119.950 -0.111 0.000 2.300 43 F HA 0.301 4.828 4.527 -0.000 0.000 0.364 43 F C -1.414 174.226 175.800 -0.267 0.000 1.090 43 F CA -2.155 55.711 58.000 -0.224 0.000 1.200 43 F CB 0.522 39.427 39.000 -0.158 0.000 1.493 43 F HN -0.198 nan 8.300 nan 0.000 0.518 44 P HA -0.232 nan 4.420 nan 0.000 0.217 44 P C 1.288 178.510 177.300 -0.129 0.000 1.148 44 P CA 1.640 64.680 63.100 -0.099 0.000 0.834 44 P CB 0.221 31.860 31.700 -0.101 0.000 0.783 45 K N -2.237 117.995 120.400 -0.280 0.000 2.211 45 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 45 K C 1.101 177.605 176.600 -0.161 0.000 1.050 45 K CA 1.060 57.144 56.287 -0.338 0.000 0.945 45 K CB -0.196 31.929 32.500 -0.625 0.000 0.732 45 K HN 0.171 nan 8.250 nan 0.000 0.451 46 F N -0.219 119.719 119.950 -0.019 0.000 2.724 46 F HA 0.338 4.865 4.527 -0.000 0.000 0.306 46 F C 0.708 176.424 175.800 -0.141 0.000 1.100 46 F CA -1.322 56.624 58.000 -0.090 0.000 1.255 46 F CB -0.440 38.457 39.000 -0.171 0.000 1.072 46 F HN -0.242 nan 8.300 nan 0.000 0.589 47 A N 0.229 123.069 122.820 0.033 0.000 2.511 47 A HA 0.443 4.763 4.320 -0.000 0.000 0.242 47 A C 1.575 179.151 177.584 -0.013 0.000 1.069 47 A CA 0.873 52.895 52.037 -0.026 0.000 0.763 47 A CB -0.638 18.347 19.000 -0.025 0.000 1.001 47 A HN 1.015 nan 8.150 nan 0.000 0.498 48 G N 1.538 110.320 108.800 -0.029 0.000 2.176 48 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 48 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 48 G C 0.322 175.219 174.900 -0.006 0.000 0.979 48 G CA 0.322 45.414 45.100 -0.014 0.000 0.641 48 G HN 0.745 nan 8.290 nan 0.000 0.530 52 Q N 0.873 120.676 119.800 0.005 0.000 2.135 52 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 52 Q C 2.094 178.099 176.000 0.009 0.000 0.981 52 Q CA 2.079 57.890 55.803 0.014 0.000 0.856 52 Q CB -0.070 28.677 28.738 0.015 0.000 0.902 52 Q HN 1.126 nan 8.270 nan 0.000 0.425 53 A N 0.554 123.376 122.820 0.003 0.000 2.070 53 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 53 A C 1.027 178.609 177.584 -0.004 0.000 1.159 53 A CA 1.788 53.824 52.037 -0.001 0.000 0.656 53 A CB -0.126 18.872 19.000 -0.002 0.000 0.800 53 A HN 0.336 nan 8.150 nan 0.000 0.453 54 D N -1.171 119.226 120.400 -0.004 0.000 2.349 54 D HA 0.205 4.845 4.640 -0.000 0.000 0.214 54 D C 1.417 177.707 176.300 -0.016 0.000 1.063 54 D CA -0.014 53.981 54.000 -0.009 0.000 0.847 54 D CB 0.029 40.826 40.800 -0.005 0.000 0.933 54 D HN 0.471 nan 8.370 nan 0.000 0.513 55 I N 0.926 121.491 120.570 -0.009 0.000 2.202 55 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 55 I C 1.275 177.365 176.117 -0.045 0.000 1.091 55 I CA 0.401 61.692 61.300 -0.014 0.000 1.368 55 I CB -0.214 37.816 38.000 0.049 0.000 1.058 55 I HN -0.050 nan 8.210 nan 0.000 0.410 56 A N 0.753 123.552 122.820 -0.035 0.000 2.488 56 A HA 0.397 4.717 4.320 -0.000 0.000 0.249 56 A C 1.362 178.917 177.584 -0.048 0.000 1.083 56 A CA 0.500 52.509 52.037 -0.048 0.000 0.768 56 A CB -0.366 18.611 19.000 -0.037 0.000 1.017 56 A HN 0.749 nan 8.150 nan 0.000 0.496 57 G N 1.730 110.495 108.800 -0.058 0.000 2.184 57 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 57 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 57 G C 0.434 175.304 174.900 -0.051 0.000 0.975 57 G CA 0.330 45.401 45.100 -0.049 0.000 0.642 57 G HN 1.067 nan 8.290 nan 0.000 0.536 58 N N 0.931 119.590 118.700 -0.068 0.000 2.440 58 N HA 0.356 5.096 4.740 -0.000 0.000 0.265 58 N C 1.615 177.081 175.510 -0.073 0.000 1.239 58 N CA 0.765 53.772 53.050 -0.071 0.000 0.909 58 N CB 0.919 39.344 38.487 -0.103 0.000 1.066 58 N HN 0.449 nan 8.380 nan 0.000 0.474 59 A N 4.558 127.357 122.820 -0.036 0.000 1.898 59 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 59 A C 2.136 179.718 177.584 -0.003 0.000 1.181 59 A CA 1.630 53.657 52.037 -0.017 0.000 0.620 59 A CB -0.718 18.285 19.000 0.005 0.000 0.819 59 A HN 0.800 nan 8.150 nan 0.000 0.442 60 A N 0.035 122.866 122.820 0.019 0.000 1.933 60 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 60 A C 2.107 179.702 177.584 0.020 0.000 1.175 60 A CA 1.507 53.611 52.037 0.112 0.000 0.628 60 A CB -0.597 18.540 19.000 0.228 0.000 0.814 60 A HN 0.506 nan 8.150 nan 0.000 0.444 61 I N -0.396 119.990 120.570 -0.307 0.000 2.142 61 I HA -0.236 3.934 4.170 -0.000 0.000 0.240 61 I C 2.720 178.711 176.117 -0.210 0.000 1.078 61 I CA 1.577 62.531 61.300 -0.577 0.000 1.343 61 I CB -0.451 37.157 38.000 -0.653 0.000 1.046 61 I HN 0.229 nan 8.210 nan 0.000 0.405 62 S N 0.797 116.415 115.700 -0.136 0.000 2.383 62 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 62 S C 2.221 176.806 174.600 -0.024 0.000 1.030 62 S CA 1.421 59.574 58.200 -0.078 0.000 1.002 62 S CB -0.438 62.727 63.200 -0.058 0.000 0.829 62 S HN 0.558 nan 8.310 nan 0.000 0.467 63 A N 0.918 123.751 122.820 0.022 0.000 1.902 63 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 63 A C 1.911 179.543 177.584 0.079 0.000 1.181 63 A CA 2.036 54.109 52.037 0.060 0.000 0.623 63 A CB -0.904 18.153 19.000 0.094 0.000 0.818 63 A HN 0.601 nan 8.150 nan 0.000 0.443 64 H N -0.460 118.664 119.070 0.090 0.000 2.389 64 H HA 0.035 4.591 4.556 0.000 0.000 0.299 64 H C 2.145 177.516 175.328 0.072 0.000 1.081 64 H CA 1.545 57.678 56.048 0.141 0.000 1.345 64 H CB -0.456 29.510 29.762 0.340 0.000 1.393 64 H HN 0.350 nan 8.280 nan 0.000 0.520 65 G N -0.143 108.606 108.800 -0.085 0.000 2.422 65 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 65 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 65 G C 1.906 176.732 174.900 -0.124 0.000 1.146 65 G CA 0.806 45.832 45.100 -0.124 0.000 0.769 65 G HN 0.577 nan 8.290 nan 0.000 0.547 66 A N 0.363 123.130 122.820 -0.088 0.000 1.902 66 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 66 A C 2.533 180.008 177.584 -0.182 0.000 1.181 66 A CA 2.462 54.454 52.037 -0.076 0.000 0.623 66 A CB -0.961 18.041 19.000 0.002 0.000 0.818 66 A HN 0.293 nan 8.150 nan 0.000 0.443 67 T N -0.254 114.195 114.554 -0.175 0.000 2.746 67 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 67 T C 1.898 176.482 174.700 -0.194 0.000 1.039 67 T CA 1.514 63.506 62.100 -0.180 0.000 1.142 67 T CB -0.505 68.266 68.868 -0.162 0.000 0.866 67 T HN 0.161 nan 8.240 nan 0.000 0.444 68 V N 1.816 121.589 119.914 -0.235 0.000 2.231 68 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 68 V C 2.528 178.583 176.094 -0.064 0.000 1.054 68 V CA 1.773 64.006 62.300 -0.112 0.000 1.015 68 V CB -0.765 31.012 31.823 -0.076 0.000 0.638 68 V HN 0.452 nan 8.190 nan 0.000 0.444 69 L N -0.744 120.420 121.223 -0.099 0.000 2.083 69 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 69 L C 2.598 179.335 176.870 -0.221 0.000 1.083 69 L CA 1.598 56.428 54.840 -0.018 0.000 0.752 69 L CB -0.719 41.365 42.059 0.041 0.000 0.899 69 L HN 0.327 nan 8.230 nan 0.000 0.433 70 K N 0.460 120.479 120.400 -0.634 0.000 2.057 70 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 70 K C 2.177 178.679 176.600 -0.163 0.000 1.049 70 K CA 1.528 57.452 56.287 -0.606 0.000 0.931 70 K CB -0.110 32.133 32.500 -0.428 0.000 0.714 70 K HN 0.064 nan 8.250 nan 0.000 0.440 71 K N 1.333 121.671 120.400 -0.103 0.000 2.057 71 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 71 K C 2.006 178.589 176.600 -0.029 0.000 1.050 71 K CA 0.700 56.965 56.287 -0.036 0.000 0.935 71 K CB -0.249 32.246 32.500 -0.009 0.000 0.715 71 K HN -0.024 nan 8.250 nan 0.000 0.439 72 L N 0.719 121.938 121.223 -0.007 0.000 2.042 72 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 72 L C 2.099 178.858 176.870 -0.186 0.000 1.076 72 L CA 2.424 57.237 54.840 -0.046 0.000 0.749 72 L CB -1.225 40.872 42.059 0.063 0.000 0.893 72 L HN 0.344 nan 8.230 nan 0.000 0.432 73 G N -1.161 107.609 108.800 -0.050 0.000 2.476 73 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 73 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 73 G C 1.462 176.286 174.900 -0.125 0.000 1.164 73 G CA 0.933 45.945 45.100 -0.148 0.000 0.768 73 G HN 0.550 nan 8.290 nan 0.000 0.560 74 E N -0.477 119.705 120.200 -0.031 0.000 2.110 74 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 74 E C 2.501 179.073 176.600 -0.048 0.000 0.988 74 E CA 0.494 56.882 56.400 -0.020 0.000 0.804 74 E CB -0.137 29.562 29.700 -0.002 0.000 0.745 74 E HN 0.237 nan 8.360 nan 0.000 0.458 75 L N 0.600 121.779 121.223 -0.073 0.000 2.017 75 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 75 L C 2.194 179.045 176.870 -0.031 0.000 1.073 75 L CA 1.514 56.315 54.840 -0.065 0.000 0.745 75 L CB -0.754 41.236 42.059 -0.114 0.000 0.894 75 L HN 0.184 nan 8.230 nan 0.000 0.432 76 L N -0.996 120.159 121.223 -0.112 0.000 2.046 76 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 76 L C 2.407 179.271 176.870 -0.010 0.000 1.077 76 L CA 1.264 56.078 54.840 -0.042 0.000 0.747 76 L CB -0.532 41.288 42.059 -0.398 0.000 0.896 76 L HN 0.239 nan 8.230 nan 0.000 0.432 77 K N 0.083 120.434 120.400 -0.083 0.000 2.283 77 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 77 K C 2.085 178.642 176.600 -0.071 0.000 1.048 77 K CA 0.981 57.237 56.287 -0.052 0.000 0.948 77 K CB -0.142 32.342 32.500 -0.027 0.000 0.742 77 K HN 0.268 nan 8.250 nan 0.000 0.458 78 A N 1.644 124.415 122.820 -0.082 0.000 2.121 78 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 78 A C 0.279 177.698 177.584 -0.274 0.000 1.154 78 A CA 0.688 52.655 52.037 -0.117 0.000 0.679 78 A CB -0.347 18.627 19.000 -0.043 0.000 0.795 78 A HN 0.325 nan 8.150 nan 0.000 0.458 79 K N -2.066 118.058 120.400 -0.459 0.000 3.156 79 K HA -0.225 4.095 4.320 -0.000 0.000 0.266 79 K C 0.830 176.684 176.600 -1.244 0.000 0.966 79 K CA 0.327 55.980 56.287 -1.058 0.000 0.719 79 K CB -2.401 29.809 32.500 -0.484 0.000 1.333 79 K HN 1.539 nan 8.250 nan 0.000 0.468 80 G N -0.986 107.151 108.800 -1.105 0.000 2.199 80 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 80 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 80 G C 0.209 174.804 174.900 -0.508 0.000 0.982 80 G CA 0.275 45.021 45.100 -0.590 0.000 0.632 80 G HN 0.389 nan 8.290 nan 0.000 0.529 81 S N 1.462 116.941 115.700 -0.369 0.000 2.835 81 S HA 0.354 4.824 4.470 -0.000 0.000 0.194 81 S C 1.055 175.550 174.600 -0.174 0.000 1.364 81 S CA 0.102 58.137 58.200 -0.274 0.000 1.167 81 S CB -0.300 62.790 63.200 -0.183 0.000 1.223 81 S HN 0.739 nan 8.310 nan 0.000 0.512 82 H N -0.814 118.198 119.070 -0.097 0.000 2.586 82 H HA 0.407 4.963 4.556 0.000 0.000 0.273 82 H C 1.690 176.990 175.328 -0.047 0.000 0.997 82 H CA 0.259 56.265 56.048 -0.069 0.000 1.177 82 H CB -0.025 29.701 29.762 -0.060 0.000 1.471 82 H HN 0.467 nan 8.280 nan 0.000 0.538 83 A N 2.109 124.961 122.820 0.053 0.000 1.903 83 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 83 A C 2.643 180.259 177.584 0.054 0.000 1.191 83 A CA 2.267 54.346 52.037 0.070 0.000 0.638 83 A CB -1.052 17.947 19.000 -0.002 0.000 0.823 83 A HN 0.580 nan 8.150 nan 0.000 0.451 84 A N -0.899 121.939 122.820 0.029 0.000 2.067 84 A HA 0.078 4.398 4.320 -0.000 0.000 0.219 84 A C 2.001 179.599 177.584 0.025 0.000 1.158 84 A CA 1.386 53.435 52.037 0.020 0.000 0.661 84 A CB -0.504 18.500 19.000 0.007 0.000 0.801 84 A HN 0.555 nan 8.150 nan 0.000 0.452 85 I N -1.675 118.916 120.570 0.034 0.000 2.731 85 I HA -0.034 4.136 4.170 -0.000 0.000 0.260 85 I C 2.220 178.344 176.117 0.012 0.000 1.138 85 I CA 0.394 61.708 61.300 0.023 0.000 1.461 85 I CB -0.077 37.935 38.000 0.020 0.000 1.128 85 I HN 0.312 nan 8.210 nan 0.000 0.438 86 L N 1.389 122.623 121.223 0.017 0.000 2.095 86 L HA -0.092 4.248 4.340 -0.000 0.000 0.204 86 L C 2.393 179.260 176.870 -0.006 0.000 1.080 86 L CA 1.832 56.656 54.840 -0.026 0.000 0.759 86 L CB -0.528 41.508 42.059 -0.038 0.000 0.914 86 L HN 0.001 nan 8.230 nan 0.000 0.439 87 K N 0.266 120.679 120.400 0.021 0.000 2.032 87 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 87 K C -0.711 175.904 176.600 0.026 0.000 1.048 87 K CA 1.963 58.264 56.287 0.024 0.000 0.927 87 K CB -1.517 30.998 32.500 0.025 0.000 0.712 87 K HN 0.225 nan 8.250 nan 0.000 0.441 88 P HA -0.140 nan 4.420 nan 0.000 0.218 88 P C 1.232 178.575 177.300 0.073 0.000 1.148 88 P CA 0.934 64.057 63.100 0.039 0.000 0.822 88 P CB 0.006 31.728 31.700 0.037 0.000 0.784 89 L N -0.557 120.704 121.223 0.064 0.000 2.072 89 L HA 0.014 4.354 4.340 -0.000 0.000 0.205 89 L C 2.280 179.234 176.870 0.140 0.000 1.079 89 L CA 1.754 56.653 54.840 0.098 0.000 0.752 89 L CB -1.322 40.726 42.059 -0.019 0.000 0.906 89 L HN -0.125 nan 8.230 nan 0.000 0.436 90 A N -0.487 122.375 122.820 0.069 0.000 1.930 90 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 90 A C 2.054 179.689 177.584 0.084 0.000 1.175 90 A CA 1.961 54.089 52.037 0.150 0.000 0.627 90 A CB -0.956 18.117 19.000 0.122 0.000 0.815 90 A HN 0.673 nan 8.150 nan 0.000 0.443 91 N N 0.279 119.000 118.700 0.035 0.000 2.043 91 N HA -0.187 4.553 4.740 -0.000 0.000 0.193 91 N C 2.126 177.580 175.510 -0.094 0.000 1.037 91 N CA 1.829 54.852 53.050 -0.045 0.000 0.851 91 N CB -0.175 38.296 38.487 -0.028 0.000 1.027 91 N HN 0.646 nan 8.380 nan 0.000 0.422 92 S N 0.351 116.048 115.700 -0.006 0.000 2.368 92 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 92 S C 1.625 176.086 174.600 -0.232 0.000 1.029 92 S CA 0.970 59.090 58.200 -0.134 0.000 0.988 92 S CB -0.514 62.679 63.200 -0.012 0.000 0.838 92 S HN 0.340 nan 8.310 nan 0.000 0.462 93 H N 1.743 120.808 119.070 -0.009 0.000 2.428 93 H HA 0.389 4.945 4.556 0.000 0.000 0.296 93 H C 2.396 177.590 175.328 -0.222 0.000 1.062 93 H CA 1.135 57.261 56.048 0.130 0.000 1.350 93 H CB -0.515 29.531 29.762 0.473 0.000 1.403 93 H HN 0.596 nan 8.280 nan 0.000 0.533 94 A N -0.200 122.311 122.820 -0.515 0.000 1.878 94 A HA -0.100 4.220 4.320 -0.000 0.000 0.213 94 A C 2.424 179.421 177.584 -0.979 0.000 1.192 94 A CA 1.780 52.980 52.037 -1.395 0.000 0.619 94 A CB -0.666 17.478 19.000 -1.426 0.000 0.837 94 A HN 0.534 nan 8.150 nan 0.000 0.446 95 T N -2.890 111.336 114.554 -0.547 0.000 3.031 95 T HA 0.130 4.480 4.350 -0.000 0.000 0.254 95 T C 1.703 176.220 174.700 -0.305 0.000 1.060 95 T CA 1.055 62.944 62.100 -0.352 0.000 1.135 95 T CB -0.034 68.689 68.868 -0.242 0.000 0.896 95 T HN 0.439 nan 8.240 nan 0.000 0.472 96 K N -0.124 120.028 120.400 -0.415 0.000 2.190 96 K HA 0.174 4.494 4.320 -0.000 0.000 0.202 96 K C 2.227 178.586 176.600 -0.402 0.000 1.045 96 K CA 0.600 56.622 56.287 -0.442 0.000 0.976 96 K CB 0.007 32.140 32.500 -0.611 0.000 0.849 96 K HN 0.351 nan 8.250 nan 0.000 0.468 97 H N 1.080 120.009 119.070 -0.235 0.000 2.547 97 H HA 0.202 4.758 4.556 -0.000 0.000 0.272 97 H C -0.099 175.125 175.328 -0.173 0.000 0.971 97 H CA 0.310 56.210 56.048 -0.247 0.000 1.245 97 H CB 0.262 29.787 29.762 -0.395 0.000 1.440 97 H HN 0.033 nan 8.280 nan 0.000 0.540 98 K N 0.937 121.275 120.400 -0.104 0.000 3.419 98 K HA -0.123 4.197 4.320 -0.000 0.000 0.272 98 K C -0.853 175.868 176.600 0.202 0.000 0.973 98 K CA 0.081 56.353 56.287 -0.026 0.000 0.749 98 K CB -1.096 31.463 32.500 0.099 0.000 1.403 98 K HN 0.149 nan 8.250 nan 0.000 0.456 99 I N 1.213 121.906 120.570 0.205 0.000 2.304 99 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 99 I C -1.872 174.608 176.117 0.605 0.000 1.018 99 I CA -2.824 58.668 61.300 0.321 0.000 1.260 99 I CB 0.379 38.534 38.000 0.258 0.000 1.390 99 I HN -0.050 nan 8.210 nan 0.000 0.475 100 P HA 0.178 nan 4.420 nan 0.000 0.271 100 P C 1.360 178.911 177.300 0.418 0.000 1.216 100 P CA -0.364 63.018 63.100 0.470 0.000 0.776 100 P CB 1.120 32.958 31.700 0.230 0.000 0.881 101 I N 2.167 122.957 120.570 0.367 0.000 2.248 101 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 101 I C 1.865 178.128 176.117 0.244 0.000 1.107 101 I CA 1.866 63.308 61.300 0.238 0.000 1.373 101 I CB -1.202 36.784 38.000 -0.023 0.000 1.055 101 I HN 0.499 nan 8.210 nan 0.000 0.418 102 N N 1.593 120.380 118.700 0.144 0.000 2.192 102 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 102 N C 1.380 176.921 175.510 0.051 0.000 1.013 102 N CA 1.763 54.859 53.050 0.077 0.000 0.863 102 N CB -0.284 38.229 38.487 0.043 0.000 0.990 102 N HN 0.419 nan 8.380 nan 0.000 0.430 103 N N -1.287 117.434 118.700 0.035 0.000 2.289 103 N HA -0.062 4.678 4.740 -0.000 0.000 0.184 103 N C 0.944 176.361 175.510 -0.156 0.000 1.016 103 N CA 0.896 53.895 53.050 -0.085 0.000 0.872 103 N CB -0.167 38.235 38.487 -0.142 0.000 0.973 103 N HN 0.259 nan 8.380 nan 0.000 0.433 104 F N 1.279 121.232 119.950 0.006 0.000 2.234 104 F HA -0.011 4.516 4.527 0.000 0.000 0.299 104 F C 2.002 177.789 175.800 -0.022 0.000 1.087 104 F CA 0.871 58.862 58.000 -0.015 0.000 1.340 104 F CB -0.074 38.886 39.000 -0.067 0.000 1.031 104 F HN -0.054 nan 8.300 nan 0.000 0.500 105 K N 0.311 120.786 120.400 0.125 0.000 2.097 105 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 105 K C 1.962 178.567 176.600 0.007 0.000 1.050 105 K CA 1.178 57.497 56.287 0.053 0.000 0.938 105 K CB -0.390 32.127 32.500 0.029 0.000 0.718 105 K HN 0.298 nan 8.250 nan 0.000 0.442 106 L N 0.766 121.962 121.223 -0.045 0.000 2.027 106 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 106 L C 2.494 179.356 176.870 -0.013 0.000 1.074 106 L CA 1.034 55.803 54.840 -0.119 0.000 0.745 106 L CB -0.321 41.559 42.059 -0.299 0.000 0.898 106 L HN 0.166 nan 8.230 nan 0.000 0.433 107 I N -0.817 119.754 120.570 0.002 0.000 2.546 107 I HA -0.225 3.945 4.170 -0.000 0.000 0.255 107 I C 2.441 178.592 176.117 0.056 0.000 1.163 107 I CA 0.720 62.042 61.300 0.037 0.000 1.457 107 I CB 0.184 38.201 38.000 0.027 0.000 1.092 107 I HN 0.200 nan 8.210 nan 0.000 0.434 108 S N 0.618 116.355 115.700 0.061 0.000 2.370 108 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 108 S C 1.870 176.502 174.600 0.053 0.000 1.033 108 S CA 1.836 60.072 58.200 0.061 0.000 1.011 108 S CB -0.332 62.900 63.200 0.053 0.000 0.852 108 S HN 0.624 nan 8.310 nan 0.000 0.457 109 E N 1.198 121.428 120.200 0.050 0.000 2.107 109 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 109 E C 1.935 178.574 176.600 0.066 0.000 0.982 109 E CA 0.966 57.399 56.400 0.054 0.000 0.809 109 E CB -0.161 29.574 29.700 0.059 0.000 0.756 109 E HN 0.342 nan 8.360 nan 0.000 0.459 110 V N 2.163 122.124 119.914 0.077 0.000 2.307 110 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 110 V C 2.616 178.740 176.094 0.051 0.000 1.045 110 V CA 1.428 63.769 62.300 0.068 0.000 1.024 110 V CB -0.542 31.322 31.823 0.070 0.000 0.651 110 V HN 0.380 nan 8.190 nan 0.000 0.449 111 L N -0.137 121.121 121.223 0.059 0.000 2.042 111 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 111 L C 2.463 179.380 176.870 0.078 0.000 1.076 111 L CA 1.838 56.721 54.840 0.072 0.000 0.749 111 L CB -0.228 41.895 42.059 0.106 0.000 0.893 111 L HN 0.218 nan 8.230 nan 0.000 0.432 112 V N 0.024 119.981 119.914 0.071 0.000 2.295 112 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 112 V C 2.569 178.709 176.094 0.076 0.000 1.049 112 V CA 1.687 64.027 62.300 0.067 0.000 1.024 112 V CB -0.556 31.290 31.823 0.038 0.000 0.648 112 V HN 0.369 nan 8.190 nan 0.000 0.447 113 K N 0.165 120.604 120.400 0.065 0.000 2.063 113 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 113 K C 1.970 178.625 176.600 0.091 0.000 1.048 113 K CA 1.229 57.564 56.287 0.080 0.000 0.928 113 K CB -1.151 31.382 32.500 0.055 0.000 0.713 113 K HN 0.366 nan 8.250 nan 0.000 0.442 114 V N 0.810 120.756 119.914 0.054 0.000 2.358 114 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 114 V C 2.231 178.339 176.094 0.024 0.000 1.047 114 V CA 1.634 63.948 62.300 0.024 0.000 1.035 114 V CB -0.400 31.421 31.823 -0.002 0.000 0.658 114 V HN 0.285 nan 8.190 nan 0.000 0.452 115 M N -0.753 118.875 119.600 0.047 0.000 2.175 115 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 115 M C 2.263 178.596 176.300 0.055 0.000 1.063 115 M CA 1.911 57.232 55.300 0.036 0.000 1.119 115 M CB -0.560 32.077 32.600 0.063 0.000 1.377 115 M HN 0.475 nan 8.290 nan 0.000 0.415 116 H N 0.580 119.651 119.070 0.001 0.000 2.387 116 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 116 H C 1.649 176.971 175.328 -0.009 0.000 1.090 116 H CA 1.993 58.040 56.048 -0.000 0.000 1.332 116 H CB 0.163 29.927 29.762 0.004 0.000 1.386 116 H HN 0.411 nan 8.280 nan 0.000 0.516 117 E N -0.761 119.392 120.200 -0.079 0.000 2.190 117 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 117 E C 1.422 177.959 176.600 -0.105 0.000 0.978 117 E CA 0.556 56.883 56.400 -0.122 0.000 0.839 117 E CB 0.436 30.120 29.700 -0.027 0.000 0.787 117 E HN 0.329 nan 8.360 nan 0.000 0.473 118 K N -0.964 119.390 120.400 -0.077 0.000 2.464 118 K HA 0.268 4.588 4.320 -0.000 0.000 0.206 118 K C 0.746 177.298 176.600 -0.080 0.000 1.186 118 K CA 0.326 56.569 56.287 -0.074 0.000 0.990 118 K CB 1.781 34.243 32.500 -0.063 0.000 1.003 118 K HN -0.059 nan 8.250 nan 0.000 0.562 119 A N 0.409 123.184 122.820 -0.074 0.000 2.609 119 A HA 0.477 4.797 4.320 -0.000 0.000 0.286 119 A C 0.911 178.461 177.584 -0.056 0.000 1.138 119 A CA 0.393 52.384 52.037 -0.077 0.000 0.960 119 A CB 0.235 19.178 19.000 -0.095 0.000 1.208 119 A HN 0.231 nan 8.150 nan 0.000 0.541 120 G N -0.653 108.109 108.800 -0.062 0.000 2.148 120 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.254 120 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.254 120 G C 0.083 174.981 174.900 -0.003 0.000 0.981 120 G CA 0.292 45.364 45.100 -0.046 0.000 0.670 120 G HN 0.945 nan 8.290 nan 0.000 0.528 121 L N 2.577 123.819 121.223 0.031 0.000 2.485 121 L HA 0.450 4.790 4.340 -0.000 0.000 0.279 121 L C 0.805 177.781 176.870 0.177 0.000 1.124 121 L CA -0.356 54.542 54.840 0.096 0.000 0.888 121 L CB 0.158 42.289 42.059 0.121 0.000 1.217 121 L HN 0.399 nan 8.230 nan 0.000 0.464 126 G N 0.399 109.211 108.800 0.020 0.000 2.421 126 G HA2 0.126 4.086 3.960 -0.000 0.000 0.216 126 G HA3 0.126 4.086 3.960 -0.000 0.000 0.216 126 G C 1.562 176.471 174.900 0.015 0.000 1.171 126 G CA 1.731 46.839 45.100 0.014 0.000 0.775 126 G HN 1.235 nan 8.290 nan 0.000 0.543 127 G N 0.155 108.973 108.800 0.031 0.000 2.422 127 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 127 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 127 G C 1.807 176.724 174.900 0.028 0.000 1.146 127 G CA 1.130 46.252 45.100 0.037 0.000 0.769 127 G HN 0.516 nan 8.290 nan 0.000 0.547 128 Q N -0.204 119.610 119.800 0.024 0.000 2.030 128 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 128 Q C 2.875 178.865 176.000 -0.016 0.000 0.986 128 Q CA 1.923 57.727 55.803 0.002 0.000 0.843 128 Q CB -0.478 28.236 28.738 -0.040 0.000 0.904 128 Q HN 0.398 nan 8.270 nan 0.000 0.420 129 T N 0.989 115.531 114.554 -0.020 0.000 2.684 129 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 129 T C 1.917 176.594 174.700 -0.039 0.000 1.036 129 T CA 1.409 63.493 62.100 -0.027 0.000 1.148 129 T CB -0.432 68.424 68.868 -0.021 0.000 0.863 129 T HN 0.441 nan 8.240 nan 0.000 0.436 130 A N 1.029 123.826 122.820 -0.039 0.000 1.877 130 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 130 A C 2.257 179.777 177.584 -0.107 0.000 1.186 130 A CA 1.375 53.371 52.037 -0.069 0.000 0.620 130 A CB -0.838 18.132 19.000 -0.051 0.000 0.822 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 L N -0.159 121.027 121.223 -0.061 0.000 2.027 131 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 131 L C 2.492 179.320 176.870 -0.071 0.000 1.074 131 L CA 1.846 56.648 54.840 -0.063 0.000 0.745 131 L CB -0.580 41.486 42.059 0.012 0.000 0.898 131 L HN 0.338 nan 8.230 nan 0.000 0.433 132 R N -0.434 120.037 120.500 -0.048 0.000 2.105 132 R HA -0.182 4.157 4.340 -0.000 0.000 0.239 132 R C 2.027 178.288 176.300 -0.065 0.000 1.135 132 R CA 1.918 57.993 56.100 -0.043 0.000 0.967 132 R CB -0.674 29.608 30.300 -0.030 0.000 0.861 132 R HN 0.612 nan 8.270 nan 0.000 0.442 133 N N -0.166 118.482 118.700 -0.087 0.000 2.106 133 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 133 N C 1.826 177.244 175.510 -0.153 0.000 1.029 133 N CA 1.061 54.052 53.050 -0.099 0.000 0.848 133 N CB -0.026 38.405 38.487 -0.094 0.000 1.007 133 N HN -0.054 nan 8.380 nan 0.000 0.423 134 V N 1.705 121.462 119.914 -0.262 0.000 2.287 134 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 134 V C 2.325 178.302 176.094 -0.195 0.000 1.053 134 V CA 1.431 63.487 62.300 -0.408 0.000 1.027 134 V CB -0.407 31.014 31.823 -0.671 0.000 0.646 134 V HN 0.377 nan 8.190 nan 0.000 0.447 135 M N 0.298 119.817 119.600 -0.134 0.000 2.159 135 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 135 M C 2.353 178.620 176.300 -0.055 0.000 1.063 135 M CA 2.051 57.307 55.300 -0.072 0.000 1.110 135 M CB -1.883 30.697 32.600 -0.033 0.000 1.374 135 M HN 0.458 nan 8.290 nan 0.000 0.411 136 G N 0.409 109.178 108.800 -0.051 0.000 2.422 136 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 136 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 136 G C 1.705 176.592 174.900 -0.022 0.000 1.146 136 G CA 0.528 45.608 45.100 -0.033 0.000 0.769 136 G HN 0.424 nan 8.290 nan 0.000 0.547 137 I N 0.406 120.972 120.570 -0.007 0.000 2.163 137 I HA -0.117 4.053 4.170 -0.000 0.000 0.240 137 I C 2.690 178.836 176.117 0.049 0.000 1.081 137 I CA 0.863 62.197 61.300 0.056 0.000 1.353 137 I CB -0.240 37.844 38.000 0.141 0.000 1.054 137 I HN 0.130 nan 8.210 nan 0.000 0.407 138 I N 0.931 121.497 120.570 -0.008 0.000 2.163 138 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 138 I C 2.614 178.640 176.117 -0.152 0.000 1.085 138 I CA 1.809 63.027 61.300 -0.136 0.000 1.347 138 I CB -0.368 37.516 38.000 -0.193 0.000 1.044 138 I HN 0.323 nan 8.210 nan 0.000 0.408 139 I N 0.136 120.633 120.570 -0.123 0.000 2.439 139 I HA -0.098 4.072 4.170 -0.000 0.000 0.251 139 I C 2.493 178.524 176.117 -0.143 0.000 1.139 139 I CA 1.605 62.805 61.300 -0.167 0.000 1.438 139 I CB -0.388 37.551 38.000 -0.102 0.000 1.085 139 I HN 0.032 nan 8.210 nan 0.000 0.427 140 A N 0.783 123.558 122.820 -0.074 0.000 1.933 140 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 140 A C 1.909 179.465 177.584 -0.045 0.000 1.175 140 A CA 2.141 54.151 52.037 -0.046 0.000 0.628 140 A CB -0.894 18.100 19.000 -0.011 0.000 0.814 140 A HN 0.527 nan 8.150 nan 0.000 0.444 141 D N -0.178 120.204 120.400 -0.030 0.000 2.149 141 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 141 D C 1.930 178.188 176.300 -0.070 0.000 0.972 141 D CA 0.670 54.672 54.000 0.003 0.000 0.835 141 D CB -0.280 40.598 40.800 0.129 0.000 0.966 141 D HN 0.402 nan 8.370 nan 0.000 0.476 142 L N 0.647 121.757 121.223 -0.188 0.000 2.046 142 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 142 L C 2.389 179.079 176.870 -0.299 0.000 1.077 142 L CA 1.162 55.811 54.840 -0.318 0.000 0.747 142 L CB -0.243 41.437 42.059 -0.632 0.000 0.896 142 L HN 0.071 nan 8.230 nan 0.000 0.432 143 E N -0.161 119.883 120.200 -0.260 0.000 2.058 143 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 143 E C 2.205 178.808 176.600 0.005 0.000 0.997 143 E CA 1.314 57.625 56.400 -0.149 0.000 0.801 143 E CB -0.037 29.606 29.700 -0.094 0.000 0.746 143 E HN 0.503 nan 8.360 nan 0.000 0.450 144 A N 1.412 124.233 122.820 0.002 0.000 1.883 144 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 144 A C 1.880 179.508 177.584 0.074 0.000 1.186 144 A CA 1.709 53.769 52.037 0.037 0.000 0.624 144 A CB -0.606 18.407 19.000 0.022 0.000 0.822 144 A HN 0.226 nan 8.150 nan 0.000 0.444 145 N N -1.107 117.639 118.700 0.078 0.000 2.166 145 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 145 N C 1.522 177.157 175.510 0.208 0.000 1.019 145 N CA 1.462 54.580 53.050 0.112 0.000 0.856 145 N CB -0.580 37.962 38.487 0.093 0.000 0.993 145 N HN 0.552 nan 8.380 nan 0.000 0.426 146 Y N 1.705 122.020 120.300 0.025 0.000 2.224 146 Y HA -0.074 4.476 4.550 -0.000 0.000 0.289 146 Y C 2.244 178.212 175.900 0.114 0.000 1.146 146 Y CA 0.755 58.915 58.100 0.100 0.000 1.182 146 Y CB -0.350 38.215 38.460 0.175 0.000 0.983 146 Y HN 0.050 nan 8.280 nan 0.000 0.524 147 K N -0.084 120.459 120.400 0.238 0.000 2.032 147 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 147 K C 2.053 178.710 176.600 0.096 0.000 1.048 147 K CA 1.633 58.003 56.287 0.139 0.000 0.927 147 K CB -0.209 32.348 32.500 0.095 0.000 0.712 147 K HN 0.312 nan 8.250 nan 0.000 0.441 148 E N 0.177 120.428 120.200 0.085 0.000 2.268 148 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 148 E C 1.406 178.032 176.600 0.044 0.000 0.995 148 E CA 0.513 56.946 56.400 0.054 0.000 0.836 148 E CB 0.225 29.953 29.700 0.046 0.000 0.763 148 E HN 0.069 nan 8.360 nan 0.000 0.491 149 L N -0.628 120.626 121.223 0.052 0.000 2.446 149 L HA 0.134 4.474 4.340 -0.000 0.000 0.219 149 L C 1.268 178.166 176.870 0.046 0.000 1.116 149 L CA 1.256 56.110 54.840 0.023 0.000 0.844 149 L CB -0.103 41.940 42.059 -0.027 0.000 0.970 149 L HN 0.211 nan 8.230 nan 0.000 0.457 150 G N -0.414 108.430 108.800 0.074 0.000 2.212 150 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.255 150 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.255 150 G C 0.343 175.306 174.900 0.105 0.000 1.062 150 G CA 0.280 45.422 45.100 0.071 0.000 0.815 150 G HN 0.290 nan 8.290 nan 0.000 0.497 151 F N 1.689 121.612 119.950 -0.044 0.000 2.975 151 F HA 0.577 5.104 4.527 -0.000 0.000 0.311 151 F C 0.772 176.587 175.800 0.024 0.000 1.239 151 F CA 0.457 58.414 58.000 -0.072 0.000 1.282 151 F CB 0.076 38.925 39.000 -0.251 0.000 1.071 151 F HN 0.540 nan 8.300 nan 0.000 0.516 152 S N -0.468 115.147 115.700 -0.142 0.000 3.949 152 S HA 0.133 4.603 4.470 -0.000 0.000 0.637 152 S C -0.056 174.564 174.600 0.034 0.000 1.767 152 S CA -0.213 57.929 58.200 -0.098 0.000 1.963 152 S CB -1.325 61.759 63.200 -0.194 0.000 0.329 152 S HN 0.912 nan 8.310 nan 0.000 1.760 153 G N 0.000 108.825 108.800 0.041 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.124 45.100 0.040 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925