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 3lzg_1_H DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KYSEEAKLNR E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.881 174.900 -0.031 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 2 L N 0.482 121.677 121.223 -0.046 0.000 2.079 2 L HA 0.301 4.642 4.340 0.001 0.000 0.210 2 L C 2.155 178.776 176.870 -0.415 0.000 1.081 2 L CA 1.958 56.661 54.840 -0.227 0.000 0.752 2 L CB -0.360 41.536 42.059 -0.271 0.000 0.896 2 L HN 0.336 nan 8.230 nan 0.000 0.433 3 F N -1.027 118.914 119.950 -0.015 0.000 2.695 3 F HA 0.330 4.857 4.527 0.001 0.000 0.303 3 F C 1.831 177.644 175.800 0.022 0.000 1.091 3 F CA 0.377 58.375 58.000 -0.004 0.000 1.300 3 F CB -0.279 38.707 39.000 -0.023 0.000 1.071 3 F HN 0.103 nan 8.300 nan 0.000 0.578 4 G N 0.666 109.531 108.800 0.109 0.000 2.200 4 G HA2 -0.372 3.589 3.960 0.001 0.000 0.267 4 G HA3 -0.372 3.589 3.960 0.001 0.000 0.267 4 G C 1.172 176.140 174.900 0.113 0.000 0.993 4 G CA 0.645 45.804 45.100 0.099 0.000 0.701 4 G HN 0.551 nan 8.290 nan 0.000 0.524 5 A N -0.527 122.287 122.820 -0.011 0.000 1.881 5 A HA 0.611 4.932 4.320 0.001 0.000 0.210 5 A C 1.226 178.541 177.584 -0.448 0.000 1.239 5 A CA 0.721 52.502 52.037 -0.427 0.000 0.629 5 A CB 0.138 18.950 19.000 -0.312 0.000 0.906 5 A HN 0.648 nan 8.150 nan 0.000 0.460 6 I N 0.440 120.858 120.570 -0.253 0.000 2.517 6 I HA 0.257 4.428 4.170 0.001 0.000 0.285 6 I C 1.242 177.264 176.117 -0.158 0.000 1.106 6 I CA 0.627 61.798 61.300 -0.215 0.000 1.402 6 I CB 0.772 38.682 38.000 -0.149 0.000 1.399 6 I HN 0.601 nan 8.210 nan 0.000 0.535 7 A N 4.441 127.161 122.820 -0.167 0.000 2.847 7 A HA -0.178 4.143 4.320 0.001 0.000 0.263 7 A C 0.965 178.491 177.584 -0.097 0.000 1.391 7 A CA 1.098 53.066 52.037 -0.115 0.000 0.866 7 A CB -2.126 16.827 19.000 -0.079 0.000 1.057 7 A HN 0.964 nan 8.150 nan 0.000 0.673 8 G N -1.018 107.701 108.800 -0.135 0.000 3.306 8 G HA2 0.487 4.448 3.960 0.001 0.000 0.202 8 G HA3 0.487 4.448 3.960 0.001 0.000 0.202 8 G C 0.789 175.651 174.900 -0.063 0.000 1.673 8 G CA 0.271 45.328 45.100 -0.070 0.000 0.776 8 G HN 1.083 nan 8.290 nan 0.000 0.740 9 F N 0.344 120.213 119.950 -0.134 0.000 2.325 9 F HA 0.407 4.935 4.527 0.001 0.000 0.299 9 F C 0.977 176.673 175.800 -0.174 0.000 1.090 9 F CA 0.039 57.940 58.000 -0.165 0.000 1.392 9 F CB -0.242 38.624 39.000 -0.222 0.000 1.053 9 F HN -0.129 nan 8.300 nan 0.000 0.521 10 I N 1.857 122.002 120.570 -0.709 0.000 2.256 10 I HA 0.119 4.290 4.170 0.001 0.000 0.294 10 I C 0.988 176.925 176.117 -0.301 0.000 1.127 10 I CA -0.270 60.733 61.300 -0.494 0.000 1.247 10 I CB 0.744 38.371 38.000 -0.623 0.000 1.460 10 I HN 0.032 nan 8.210 nan 0.000 0.511 11 E N 3.691 123.791 120.200 -0.166 0.000 2.086 11 E HA -0.155 4.195 4.350 0.001 0.000 0.205 11 E C 1.050 177.585 176.600 -0.109 0.000 1.027 11 E CA 1.808 58.147 56.400 -0.101 0.000 0.830 11 E CB 0.058 29.733 29.700 -0.043 0.000 0.751 11 E HN 0.807 nan 8.360 nan 0.000 0.456 12 G N -2.575 106.154 108.800 -0.118 0.000 2.788 12 G HA2 0.590 4.551 3.960 0.001 0.000 0.293 12 G HA3 0.590 4.551 3.960 0.001 0.000 0.293 12 G C -0.379 174.403 174.900 -0.196 0.000 1.392 12 G CA -0.440 44.593 45.100 -0.112 0.000 0.810 12 G HN 0.312 nan 8.290 nan 0.000 0.508 13 G N -1.721 106.999 108.800 -0.134 0.000 2.522 13 G HA2 0.515 4.476 3.960 0.001 0.000 0.304 13 G HA3 0.515 4.476 3.960 0.001 0.000 0.304 13 G C -1.197 173.740 174.900 0.063 0.000 1.210 13 G CA -0.542 44.462 45.100 -0.159 0.000 0.960 13 G HN 0.376 nan 8.290 nan 0.000 0.497 14 W N 0.401 121.713 121.300 0.020 0.000 2.532 14 W HA 0.385 5.046 4.660 0.002 0.000 0.321 14 W C 1.073 177.537 176.519 -0.093 0.000 1.037 14 W CA -0.945 56.400 57.345 0.000 0.000 1.220 14 W CB 1.014 30.550 29.460 0.127 0.000 1.361 14 W HN 0.685 nan 8.180 nan 0.000 0.468 15 T N -1.724 112.870 114.554 0.065 0.000 3.014 15 T HA 0.009 4.360 4.350 0.001 0.000 0.263 15 T C 1.861 176.460 174.700 -0.169 0.000 1.078 15 T CA 1.179 63.258 62.100 -0.035 0.000 1.135 15 T CB -0.066 68.784 68.868 -0.030 0.000 0.895 15 T HN 0.460 nan 8.240 nan 0.000 0.480 16 G N 1.068 109.613 108.800 -0.424 0.000 2.470 16 G HA2 0.011 3.972 3.960 0.001 0.000 0.220 16 G HA3 0.011 3.972 3.960 0.001 0.000 0.220 16 G C 0.736 175.239 174.900 -0.663 0.000 1.121 16 G CA 0.028 44.639 45.100 -0.815 0.000 0.766 16 G HN 0.563 nan 8.290 nan 0.000 0.553 17 M N 1.889 121.278 119.600 -0.351 0.000 2.435 17 M HA 0.347 4.828 4.480 0.001 0.000 0.344 17 M C 0.724 177.036 176.300 0.020 0.000 1.329 17 M CA -0.440 54.864 55.300 0.008 0.000 1.320 17 M CB 1.055 33.855 32.600 0.334 0.000 1.309 17 M HN -0.082 nan 8.290 nan 0.000 0.451 18 V N 2.808 122.716 119.914 -0.010 0.000 2.379 18 V HA -0.160 3.960 4.120 0.001 0.000 0.243 18 V C 1.615 177.705 176.094 -0.007 0.000 1.035 18 V CA 1.886 64.178 62.300 -0.014 0.000 1.035 18 V CB -0.573 31.235 31.823 -0.026 0.000 0.673 18 V HN 0.888 nan 8.190 nan 0.000 0.457 19 D N 0.546 120.958 120.400 0.019 0.000 2.397 19 D HA 0.151 4.792 4.640 0.001 0.000 0.219 19 D C 0.821 177.113 176.300 -0.012 0.000 0.975 19 D CA 1.395 55.405 54.000 0.017 0.000 0.940 19 D CB -0.320 40.514 40.800 0.058 0.000 0.884 19 D HN 0.561 nan 8.370 nan 0.000 0.505 20 G N -2.596 106.190 108.800 -0.023 0.000 2.315 20 G HA2 0.122 4.083 3.960 0.001 0.000 0.294 20 G HA3 0.122 4.083 3.960 0.001 0.000 0.294 20 G C -0.729 174.150 174.900 -0.036 0.000 1.300 20 G CA -0.444 44.599 45.100 -0.096 0.000 0.843 20 G HN -0.042 nan 8.290 nan 0.000 0.527 21 W N -0.105 121.031 121.300 -0.275 0.000 2.407 21 W HA 0.253 4.914 4.660 0.001 0.000 0.305 21 W C 0.396 176.658 176.519 -0.428 0.000 1.196 21 W CA 1.067 58.107 57.345 -0.508 0.000 1.311 21 W CB -0.437 28.442 29.460 -0.969 0.000 1.135 21 W HN 0.393 nan 8.180 nan 0.000 0.514 22 Y N -0.937 119.483 120.300 0.200 0.000 2.406 22 Y HA 0.703 5.254 4.550 0.001 0.000 0.340 22 Y C 0.585 176.497 175.900 0.020 0.000 0.975 22 Y CA -0.982 57.143 58.100 0.041 0.000 1.056 22 Y CB 1.147 39.593 38.460 -0.023 0.000 1.210 22 Y HN -0.076 nan 8.280 nan 0.000 0.448 23 G N 0.686 109.562 108.800 0.127 0.000 2.677 23 G HA2 0.546 4.507 3.960 0.001 0.000 0.283 23 G HA3 0.546 4.507 3.960 0.001 0.000 0.283 23 G C -2.202 172.698 174.900 -0.000 0.000 1.221 23 G CA -0.836 44.283 45.100 0.031 0.000 0.851 23 G HN 0.391 nan 8.290 nan 0.000 0.504 24 Y N -0.983 119.608 120.300 0.484 0.000 2.602 24 Y HA 0.749 5.300 4.550 0.001 0.000 0.342 24 Y C -0.228 175.905 175.900 0.388 0.000 1.029 24 Y CA -0.787 57.606 58.100 0.488 0.000 1.080 24 Y CB 2.383 41.013 38.460 0.284 0.000 1.284 24 Y HN 0.784 nan 8.280 nan 0.000 0.485 25 H N 1.392 120.629 119.070 0.279 0.000 2.717 25 H HA 0.495 5.052 4.556 0.001 0.000 0.366 25 H C -1.387 173.948 175.328 0.011 0.000 1.132 25 H CA -0.703 55.185 56.048 -0.267 0.000 1.180 25 H CB 1.166 30.245 29.762 -1.139 0.000 1.678 25 H HN 0.761 nan 8.280 nan 0.000 0.537 26 H N 3.116 121.597 119.070 -0.981 0.000 2.894 26 H HA 0.384 4.941 4.556 0.001 0.000 0.367 26 H C -1.516 173.480 175.328 -0.553 0.000 1.144 26 H CA -1.058 54.685 56.048 -0.508 0.000 1.180 26 H CB 1.698 31.289 29.762 -0.285 0.000 1.758 26 H HN 0.515 nan 8.280 nan 0.000 0.541 27 Q N 2.781 122.423 119.800 -0.263 0.000 2.309 27 Q HA 0.235 4.576 4.340 0.001 0.000 0.270 27 Q C -0.745 175.203 176.000 -0.087 0.000 1.023 27 Q CA -0.544 55.145 55.803 -0.191 0.000 0.758 27 Q CB 2.284 30.974 28.738 -0.080 0.000 1.247 27 Q HN 0.921 nan 8.270 nan 0.000 0.455 28 N N 0.068 118.725 118.700 -0.072 0.000 3.343 28 N HA 0.136 4.877 4.740 0.001 0.000 0.330 28 N C 0.653 176.133 175.510 -0.050 0.000 1.560 28 N CA -0.480 52.532 53.050 -0.063 0.000 0.752 28 N CB 0.379 38.819 38.487 -0.077 0.000 1.863 28 N HN 0.190 nan 8.380 nan 0.000 0.636 29 E N -0.821 119.351 120.200 -0.046 0.000 2.058 29 E HA -0.162 4.189 4.350 0.001 0.000 0.194 29 E C 0.076 176.661 176.600 -0.025 0.000 0.997 29 E CA 1.550 57.932 56.400 -0.031 0.000 0.801 29 E CB -0.023 29.661 29.700 -0.027 0.000 0.746 29 E HN 0.603 nan 8.360 nan 0.000 0.450 30 Q N 0.328 120.115 119.800 -0.022 0.000 2.636 30 Q HA 0.374 4.715 4.340 0.001 0.000 0.233 30 Q C 0.102 176.097 176.000 -0.009 0.000 1.143 30 Q CA 0.010 55.805 55.803 -0.013 0.000 0.969 30 Q CB 0.174 28.907 28.738 -0.009 0.000 1.185 30 Q HN 0.239 nan 8.270 nan 0.000 0.546 31 G N 1.846 110.629 108.800 -0.029 0.000 2.814 31 G HA2 -0.164 3.797 3.960 0.001 0.000 0.677 31 G HA3 -0.164 3.797 3.960 0.001 0.000 0.677 31 G C -0.670 174.143 174.900 -0.146 0.000 1.429 31 G CA -0.296 44.771 45.100 -0.055 0.000 0.868 31 G HN 1.273 nan 8.290 nan 0.000 0.553 32 S N -0.347 115.216 115.700 -0.230 0.000 2.513 32 S HA 0.991 5.462 4.470 0.001 0.000 0.299 32 S C 0.116 174.419 174.600 -0.494 0.000 1.087 32 S CA 0.343 58.254 58.200 -0.480 0.000 1.012 32 S CB 2.329 65.393 63.200 -0.225 0.000 1.044 32 S HN 2.564 nan 8.310 nan 0.000 0.485 33 G N 0.962 109.191 108.800 -0.952 0.000 2.732 33 G HA2 0.527 4.488 3.960 0.001 0.000 0.296 33 G HA3 0.527 4.488 3.960 0.001 0.000 0.296 33 G C -1.994 172.766 174.900 -0.232 0.000 1.448 33 G CA -0.722 44.163 45.100 -0.357 0.000 0.911 33 G HN 0.574 nan 8.290 nan 0.000 0.528 34 Y N 0.413 120.774 120.300 0.101 0.000 2.304 34 Y HA 0.577 5.128 4.550 0.001 0.000 0.328 34 Y C 0.749 176.759 175.900 0.183 0.000 1.123 34 Y CA 0.451 58.642 58.100 0.151 0.000 1.218 34 Y CB 2.047 40.551 38.460 0.075 0.000 1.207 34 Y HN 0.793 nan 8.280 nan 0.000 0.495 35 A N 2.068 125.131 122.820 0.405 0.000 2.437 35 A HA 0.782 5.102 4.320 0.001 0.000 0.293 35 A C -0.997 176.818 177.584 0.384 0.000 1.038 35 A CA -0.587 51.650 52.037 0.334 0.000 0.708 35 A CB 0.491 19.652 19.000 0.269 0.000 1.251 35 A HN 0.850 nan 8.150 nan 0.000 0.409 36 A N 1.397 124.389 122.820 0.285 0.000 2.351 36 A HA 0.540 4.861 4.320 0.001 0.000 0.257 36 A C -0.039 177.709 177.584 0.274 0.000 1.087 36 A CA -0.025 52.165 52.037 0.255 0.000 0.798 36 A CB 0.148 19.241 19.000 0.156 0.000 1.033 36 A HN 0.835 nan 8.150 nan 0.000 0.488 37 D N 2.019 122.570 120.400 0.252 0.000 2.453 37 D HA 0.328 4.969 4.640 0.001 0.000 0.223 37 D C 1.036 177.461 176.300 0.208 0.000 1.183 37 D CA -0.117 54.055 54.000 0.288 0.000 0.933 37 D CB -0.184 40.742 40.800 0.210 0.000 1.038 37 D HN 0.445 nan 8.370 nan 0.000 0.513 38 L N 2.915 124.241 121.223 0.171 0.000 2.051 38 L HA -0.225 4.116 4.340 0.001 0.000 0.214 38 L C 2.414 179.353 176.870 0.115 0.000 1.076 38 L CA 1.292 56.201 54.840 0.115 0.000 0.758 38 L CB -0.299 41.812 42.059 0.087 0.000 0.890 38 L HN 0.437 nan 8.230 nan 0.000 0.433 39 K N -0.410 120.069 120.400 0.132 0.000 2.002 39 K HA -0.163 4.158 4.320 0.001 0.000 0.209 39 K C 2.294 178.987 176.600 0.156 0.000 1.048 39 K CA 1.780 58.141 56.287 0.124 0.000 0.930 39 K CB -0.022 32.547 32.500 0.114 0.000 0.714 39 K HN 0.153 nan 8.250 nan 0.000 0.438 40 S N 0.168 115.986 115.700 0.196 0.000 2.359 40 S HA -0.170 4.300 4.470 0.001 0.000 0.223 40 S C 1.967 176.800 174.600 0.389 0.000 1.039 40 S CA 2.015 60.380 58.200 0.275 0.000 1.042 40 S CB -0.601 62.786 63.200 0.312 0.000 0.915 40 S HN 0.442 nan 8.310 nan 0.000 0.439 41 T N 1.585 116.319 114.554 0.300 0.000 2.622 41 T HA -0.181 4.170 4.350 0.001 0.000 0.266 41 T C 2.016 176.794 174.700 0.131 0.000 1.047 41 T CA 1.735 63.926 62.100 0.151 0.000 1.159 41 T CB -0.451 68.421 68.868 0.008 0.000 0.863 41 T HN 0.282 nan 8.240 nan 0.000 0.422 42 Q N 1.086 120.942 119.800 0.093 0.000 2.124 42 Q HA -0.071 4.270 4.340 0.001 0.000 0.202 42 Q C 2.150 178.221 176.000 0.118 0.000 0.977 42 Q CA 1.316 57.159 55.803 0.067 0.000 0.850 42 Q CB -0.312 28.450 28.738 0.041 0.000 0.901 42 Q HN 0.373 nan 8.270 nan 0.000 0.429 43 N N -0.173 118.626 118.700 0.164 0.000 2.058 43 N HA -0.131 4.610 4.740 0.001 0.000 0.191 43 N C 1.503 177.174 175.510 0.269 0.000 1.037 43 N CA 1.547 54.707 53.050 0.183 0.000 0.848 43 N CB -0.669 37.921 38.487 0.172 0.000 1.021 43 N HN 0.366 nan 8.380 nan 0.000 0.422 44 A N 1.977 125.036 122.820 0.398 0.000 1.883 44 A HA -0.111 4.210 4.320 0.001 0.000 0.217 44 A C 2.249 180.191 177.584 0.597 0.000 1.186 44 A CA 0.994 53.397 52.037 0.609 0.000 0.624 44 A CB -0.602 18.884 19.000 0.811 0.000 0.822 44 A HN 0.163 nan 8.150 nan 0.000 0.444 45 I N 0.376 121.191 120.570 0.408 0.000 2.091 45 I HA -0.271 3.900 4.170 0.001 0.000 0.239 45 I C 1.992 178.209 176.117 0.168 0.000 1.061 45 I CA 2.183 63.587 61.300 0.174 0.000 1.317 45 I CB -1.540 36.400 38.000 -0.100 0.000 1.031 45 I HN 0.292 nan 8.210 nan 0.000 0.401 46 D N 0.783 121.260 120.400 0.129 0.000 2.104 46 D HA -0.185 4.456 4.640 0.001 0.000 0.194 46 D C 2.191 178.546 176.300 0.092 0.000 0.994 46 D CA 1.256 55.311 54.000 0.092 0.000 0.830 46 D CB -0.237 40.610 40.800 0.079 0.000 0.959 46 D HN 0.435 nan 8.370 nan 0.000 0.452 47 E N -0.148 120.127 120.200 0.126 0.000 2.047 47 E HA -0.104 4.247 4.350 0.001 0.000 0.191 47 E C 2.187 178.779 176.600 -0.014 0.000 0.987 47 E CA 0.425 56.854 56.400 0.049 0.000 0.799 47 E CB 0.074 29.815 29.700 0.069 0.000 0.752 47 E HN 0.218 nan 8.360 nan 0.000 0.449 48 I N 1.567 122.182 120.570 0.075 0.000 2.252 48 I HA -0.217 3.954 4.170 0.001 0.000 0.245 48 I C 2.803 178.965 176.117 0.076 0.000 1.102 48 I CA 1.681 63.021 61.300 0.067 0.000 1.385 48 I CB -1.669 36.475 38.000 0.240 0.000 1.064 48 I HN 0.262 nan 8.210 nan 0.000 0.414 49 T N -0.821 113.792 114.554 0.097 0.000 2.720 49 T HA -0.239 4.112 4.350 0.001 0.000 0.268 49 T C 1.718 176.436 174.700 0.030 0.000 1.037 49 T CA 1.901 64.038 62.100 0.061 0.000 1.144 49 T CB -0.853 68.045 68.868 0.050 0.000 0.864 49 T HN 0.253 nan 8.240 nan 0.000 0.444 50 N N 1.465 120.176 118.700 0.019 0.000 2.069 50 N HA -0.133 4.608 4.740 0.001 0.000 0.191 50 N C 1.880 177.383 175.510 -0.011 0.000 1.031 50 N CA 1.647 54.698 53.050 0.002 0.000 0.852 50 N CB -0.315 38.170 38.487 -0.003 0.000 1.018 50 N HN 0.573 nan 8.380 nan 0.000 0.423 51 K N 0.112 120.493 120.400 -0.031 0.000 2.015 51 K HA -0.182 4.138 4.320 0.001 0.000 0.216 51 K C 1.747 178.336 176.600 -0.018 0.000 1.052 51 K CA 1.965 58.225 56.287 -0.045 0.000 0.937 51 K CB -0.397 32.050 32.500 -0.089 0.000 0.719 51 K HN 0.068 nan 8.250 nan 0.000 0.446 52 V N 2.097 122.011 119.914 0.000 0.000 2.219 52 V HA -0.326 3.795 4.120 0.001 0.000 0.248 52 V C 2.065 178.162 176.094 0.005 0.000 1.053 52 V CA 2.336 64.642 62.300 0.010 0.000 1.009 52 V CB -0.962 30.877 31.823 0.027 0.000 0.636 52 V HN 0.433 nan 8.190 nan 0.000 0.445 53 N N 0.451 119.154 118.700 0.006 0.000 2.132 53 N HA -0.161 4.580 4.740 0.001 0.000 0.191 53 N C 2.008 177.518 175.510 0.000 0.000 1.015 53 N CA 1.872 54.924 53.050 0.003 0.000 0.864 53 N CB -0.529 37.960 38.487 0.005 0.000 1.006 53 N HN 0.508 nan 8.380 nan 0.000 0.430 54 S N -0.309 115.390 115.700 -0.001 0.000 2.383 54 S HA -0.006 4.465 4.470 0.001 0.000 0.227 54 S C 2.165 176.767 174.600 0.004 0.000 1.026 54 S CA 0.566 58.766 58.200 0.000 0.000 0.981 54 S CB -0.135 63.062 63.200 -0.005 0.000 0.818 54 S HN 0.105 nan 8.310 nan 0.000 0.472 55 V N 1.955 121.870 119.914 0.003 0.000 2.453 55 V HA -0.091 4.030 4.120 0.001 0.000 0.247 55 V C 1.980 178.074 176.094 0.000 0.000 1.048 55 V CA 1.302 63.607 62.300 0.008 0.000 1.049 55 V CB -0.607 31.220 31.823 0.006 0.000 0.672 55 V HN 0.419 nan 8.190 nan 0.000 0.457 56 I N -0.149 120.418 120.570 -0.006 0.000 2.130 56 I HA -0.166 4.005 4.170 0.001 0.000 0.232 56 I C 2.495 178.600 176.117 -0.019 0.000 1.064 56 I CA 1.458 62.748 61.300 -0.018 0.000 1.338 56 I CB -0.609 37.382 38.000 -0.015 0.000 1.084 56 I HN 0.231 nan 8.210 nan 0.000 0.404 57 E N 1.046 121.240 120.200 -0.011 0.000 2.273 57 E HA -0.220 4.131 4.350 0.001 0.000 0.198 57 E C 1.824 178.421 176.600 -0.004 0.000 1.002 57 E CA 0.819 57.214 56.400 -0.008 0.000 0.828 57 E CB -0.043 29.655 29.700 -0.003 0.000 0.747 57 E HN 0.302 nan 8.360 nan 0.000 0.491 58 K N 0.098 120.500 120.400 0.003 0.000 2.439 58 K HA -0.075 4.246 4.320 0.001 0.000 0.197 58 K C 1.783 178.393 176.600 0.016 0.000 1.041 58 K CA 0.375 56.671 56.287 0.015 0.000 0.970 58 K CB -0.067 32.449 32.500 0.027 0.000 0.773 58 K HN 0.138 nan 8.250 nan 0.000 0.479 59 M N 1.352 120.946 119.600 -0.011 0.000 2.139 59 M HA -0.200 4.281 4.480 0.001 0.000 0.260 59 M C 1.292 177.572 176.300 -0.034 0.000 1.078 59 M CA 1.768 57.042 55.300 -0.043 0.000 1.106 59 M CB -0.447 32.092 32.600 -0.102 0.000 1.275 59 M HN 0.359 nan 8.290 nan 0.000 0.425 60 N N -0.786 117.893 118.700 -0.035 0.000 3.788 60 N HA -0.277 4.464 4.740 0.001 0.000 0.214 60 N C -0.321 175.168 175.510 -0.035 0.000 0.294 60 N CA 3.492 56.528 53.050 -0.023 0.000 2.466 60 N CB -1.632 36.853 38.487 -0.003 0.000 1.407 60 N HN 1.072 nan 8.380 nan 0.000 0.362 61 T N -0.365 114.171 114.554 -0.030 0.000 0.542 61 T HA -0.199 4.152 4.350 0.001 0.000 0.774 61 T C -0.053 174.640 174.700 -0.012 0.000 0.992 61 T CA 1.550 63.627 62.100 -0.038 0.000 4.076 61 T CB -0.808 68.004 68.868 -0.094 0.000 2.303 61 T HN 0.869 nan 8.240 nan 0.000 0.398 62 Q N 3.367 123.170 119.800 0.006 0.000 2.318 62 Q HA 0.531 4.872 4.340 0.001 0.000 0.222 62 Q C -0.005 176.035 176.000 0.067 0.000 1.003 62 Q CA -0.937 54.898 55.803 0.053 0.000 0.936 62 Q CB 0.466 29.242 28.738 0.064 0.000 1.204 62 Q HN 0.777 nan 8.270 nan 0.000 0.524 63 F N 1.389 121.330 119.950 -0.014 0.000 2.541 63 F HA 0.222 4.750 4.527 0.001 0.000 0.378 63 F C -0.461 175.335 175.800 -0.007 0.000 1.068 63 F CA 0.730 58.722 58.000 -0.013 0.000 1.199 63 F CB 0.572 39.567 39.000 -0.009 0.000 1.091 63 F HN 0.465 nan 8.300 nan 0.000 0.555 64 T N 4.756 119.229 114.554 -0.135 0.000 2.883 64 T HA 0.661 5.012 4.350 0.001 0.000 0.301 64 T C 0.234 174.870 174.700 -0.107 0.000 1.158 64 T CA -0.326 61.755 62.100 -0.031 0.000 1.007 64 T CB 1.651 70.496 68.868 -0.039 0.000 1.186 64 T HN 0.622 nan 8.240 nan 0.000 0.499 65 A N 0.756 123.574 122.820 -0.002 0.000 3.325 65 A HA 0.733 5.054 4.320 0.001 0.000 0.187 65 A C 1.150 178.724 177.584 -0.017 0.000 1.800 65 A CA 1.179 53.213 52.037 -0.006 0.000 0.766 65 A CB -0.616 18.401 19.000 0.030 0.000 1.206 65 A HN 1.201 nan 8.150 nan 0.000 0.449 66 V N -2.896 117.029 119.914 0.020 0.000 0.421 66 V HA -0.056 4.065 4.120 0.001 0.000 0.092 66 V C 1.251 177.375 176.094 0.050 0.000 2.632 66 V CA 0.229 62.557 62.300 0.046 0.000 3.758 66 V CB -1.837 30.006 31.823 0.033 0.000 1.023 66 V HN 1.331 nan 8.190 nan 0.000 1.076 67 G N 1.310 110.123 108.800 0.021 0.000 2.484 67 G HA2 0.436 4.397 3.960 0.001 0.000 0.235 67 G HA3 0.436 4.397 3.960 0.001 0.000 0.235 67 G C -0.599 174.285 174.900 -0.027 0.000 1.282 67 G CA 0.767 45.873 45.100 0.009 0.000 0.857 67 G HN 0.448 nan 8.290 nan 0.000 0.571 68 K N 0.556 120.918 120.400 -0.064 0.000 2.501 68 K HA 0.335 4.656 4.320 0.001 0.000 0.252 68 K C -0.661 175.701 176.600 -0.397 0.000 0.934 68 K CA -0.463 55.660 56.287 -0.274 0.000 0.797 68 K CB 2.343 34.680 32.500 -0.272 0.000 1.270 68 K HN 0.559 nan 8.250 nan 0.000 0.431 69 E N 2.896 122.771 120.200 -0.541 0.000 2.129 69 E HA 0.378 4.728 4.350 0.001 0.000 0.268 69 E C -1.036 175.224 176.600 -0.566 0.000 0.900 69 E CA -0.571 55.604 56.400 -0.374 0.000 0.755 69 E CB 0.973 30.562 29.700 -0.184 0.000 1.117 69 E HN 0.233 nan 8.360 nan 0.000 0.410 70 F N 1.966 121.935 119.950 0.031 0.000 2.540 70 F HA 0.231 4.759 4.527 0.001 0.000 0.317 70 F C 0.634 176.465 175.800 0.052 0.000 1.104 70 F CA -1.180 56.842 58.000 0.036 0.000 0.913 70 F CB 1.252 40.269 39.000 0.029 0.000 1.170 70 F HN 0.390 nan 8.300 nan 0.000 0.450 71 N N 0.375 119.228 118.700 0.255 0.000 2.374 71 N HA 0.072 4.813 4.740 0.001 0.000 0.284 71 N C 1.192 176.862 175.510 0.266 0.000 1.280 71 N CA -0.222 52.971 53.050 0.238 0.000 0.963 71 N CB 0.062 38.704 38.487 0.258 0.000 1.141 71 N HN 0.657 nan 8.380 nan 0.000 0.565 72 H N -0.837 118.268 119.070 0.058 0.000 2.421 72 H HA -0.035 4.522 4.556 0.001 0.000 0.298 72 H C 0.875 176.221 175.328 0.031 0.000 1.087 72 H CA 1.269 57.341 56.048 0.040 0.000 1.330 72 H CB -0.685 29.094 29.762 0.028 0.000 1.388 72 H HN 0.487 nan 8.280 nan 0.000 0.526 73 L N 0.926 121.985 121.223 -0.274 0.000 2.783 73 L HA 0.264 4.605 4.340 0.001 0.000 0.236 73 L C 0.076 176.898 176.870 -0.079 0.000 1.225 73 L CA 0.232 54.922 54.840 -0.250 0.000 1.026 73 L CB 0.105 41.961 42.059 -0.339 0.000 1.314 73 L HN 0.134 nan 8.230 nan 0.000 0.489 74 E N -0.450 119.743 120.200 -0.011 0.000 3.729 74 E HA 0.040 4.390 4.350 0.001 0.000 0.195 74 E C 0.901 177.452 176.600 -0.083 0.000 1.005 74 E CA -0.126 56.267 56.400 -0.013 0.000 1.356 74 E CB 0.808 30.576 29.700 0.113 0.000 1.138 74 E HN 0.073 nan 8.360 nan 0.000 0.450 75 K N 1.141 121.499 120.400 -0.069 0.000 2.097 75 K HA -0.055 4.266 4.320 0.001 0.000 0.205 75 K C 1.789 178.306 176.600 -0.139 0.000 1.050 75 K CA 1.359 57.598 56.287 -0.079 0.000 0.938 75 K CB 0.230 32.707 32.500 -0.038 0.000 0.718 75 K HN 0.047 nan 8.250 nan 0.000 0.442 76 R N 0.413 120.831 120.500 -0.138 0.000 2.081 76 R HA -0.062 4.279 4.340 0.001 0.000 0.235 76 R C 2.408 178.575 176.300 -0.221 0.000 1.131 76 R CA 1.862 57.876 56.100 -0.143 0.000 0.960 76 R CB -0.712 29.524 30.300 -0.106 0.000 0.856 76 R HN 0.435 nan 8.270 nan 0.000 0.436 77 I N -1.336 119.041 120.570 -0.322 0.000 2.439 77 I HA -0.094 4.077 4.170 0.001 0.000 0.251 77 I C 2.208 177.799 176.117 -0.877 0.000 1.139 77 I CA 1.433 62.432 61.300 -0.502 0.000 1.438 77 I CB -0.370 37.367 38.000 -0.439 0.000 1.085 77 I HN 0.129 nan 8.210 nan 0.000 0.427 78 E N 1.885 121.530 120.200 -0.925 0.000 2.077 78 E HA -0.244 4.107 4.350 0.001 0.000 0.193 78 E C 1.823 178.264 176.600 -0.264 0.000 0.989 78 E CA 1.655 57.647 56.400 -0.680 0.000 0.800 78 E CB 0.013 29.583 29.700 -0.218 0.000 0.746 78 E HN 0.536 nan 8.360 nan 0.000 0.452 79 N N 0.401 118.976 118.700 -0.208 0.000 2.188 79 N HA -0.142 4.599 4.740 0.001 0.000 0.184 79 N C 1.674 177.116 175.510 -0.113 0.000 1.018 79 N CA 0.736 53.715 53.050 -0.118 0.000 0.858 79 N CB -0.239 38.190 38.487 -0.097 0.000 0.989 79 N HN 0.154 nan 8.380 nan 0.000 0.426 80 L N 0.964 122.097 121.223 -0.151 0.000 2.046 80 L HA -0.103 4.237 4.340 0.001 0.000 0.208 80 L C 1.731 178.549 176.870 -0.086 0.000 1.077 80 L CA 1.704 56.473 54.840 -0.117 0.000 0.747 80 L CB -1.029 40.956 42.059 -0.124 0.000 0.896 80 L HN 0.151 nan 8.230 nan 0.000 0.432 81 N N -0.142 118.510 118.700 -0.080 0.000 2.120 81 N HA -0.284 4.457 4.740 0.001 0.000 0.188 81 N C 1.970 177.499 175.510 0.032 0.000 1.024 81 N CA 1.919 54.990 53.050 0.036 0.000 0.852 81 N CB -0.228 38.375 38.487 0.193 0.000 1.003 81 N HN 0.477 nan 8.380 nan 0.000 0.424 82 K N 0.766 121.170 120.400 0.007 0.000 2.026 82 K HA -0.153 4.168 4.320 0.001 0.000 0.208 82 K C 2.039 178.626 176.600 -0.022 0.000 1.048 82 K CA 1.175 57.468 56.287 0.010 0.000 0.929 82 K CB -0.175 32.327 32.500 0.003 0.000 0.713 82 K HN 0.057 nan 8.250 nan 0.000 0.439 83 K N 0.491 120.859 120.400 -0.054 0.000 2.032 83 K HA -0.148 4.173 4.320 0.001 0.000 0.209 83 K C 1.929 178.448 176.600 -0.136 0.000 1.048 83 K CA 1.718 57.955 56.287 -0.083 0.000 0.927 83 K CB -0.117 32.328 32.500 -0.091 0.000 0.712 83 K HN 0.072 nan 8.250 nan 0.000 0.441 84 V N 2.043 121.863 119.914 -0.155 0.000 2.233 84 V HA -0.282 3.839 4.120 0.001 0.000 0.247 84 V C 1.905 177.844 176.094 -0.258 0.000 1.050 84 V CA 2.237 64.358 62.300 -0.299 0.000 1.010 84 V CB -0.534 31.178 31.823 -0.185 0.000 0.637 84 V HN 0.389 nan 8.190 nan 0.000 0.444 85 D N 0.147 120.535 120.400 -0.019 0.000 2.106 85 D HA -0.194 4.447 4.640 0.001 0.000 0.191 85 D C 1.892 178.248 176.300 0.092 0.000 0.997 85 D CA 1.871 55.933 54.000 0.103 0.000 0.834 85 D CB -0.499 40.360 40.800 0.099 0.000 0.956 85 D HN 0.480 nan 8.370 nan 0.000 0.448 86 D N -0.333 120.085 120.400 0.029 0.000 2.144 86 D HA -0.050 4.591 4.640 0.001 0.000 0.200 86 D C 2.127 178.436 176.300 0.014 0.000 0.978 86 D CA 1.369 55.387 54.000 0.030 0.000 0.833 86 D CB -0.633 40.170 40.800 0.006 0.000 0.961 86 D HN 0.267 nan 8.370 nan 0.000 0.470 87 G N -0.011 108.746 108.800 -0.070 0.000 2.446 87 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 87 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 87 G C 1.196 176.077 174.900 -0.031 0.000 1.168 87 G CA 0.329 45.353 45.100 -0.126 0.000 0.771 87 G HN 0.163 nan 8.290 nan 0.000 0.551 88 F N 0.175 120.161 119.950 0.060 0.000 2.325 88 F HA 0.130 4.658 4.527 0.001 0.000 0.299 88 F C 2.309 178.235 175.800 0.210 0.000 1.090 88 F CA -0.036 58.037 58.000 0.122 0.000 1.392 88 F CB -0.664 38.462 39.000 0.209 0.000 1.053 88 F HN 0.118 nan 8.300 nan 0.000 0.521 89 L N 0.249 121.663 121.223 0.319 0.000 2.027 89 L HA -0.144 4.197 4.340 0.001 0.000 0.206 89 L C 1.983 178.980 176.870 0.212 0.000 1.074 89 L CA 1.958 56.949 54.840 0.251 0.000 0.745 89 L CB -1.024 41.132 42.059 0.160 0.000 0.898 89 L HN -0.081 nan 8.230 nan 0.000 0.433 90 D N -0.300 120.184 120.400 0.140 0.000 2.144 90 D HA -0.174 4.467 4.640 0.001 0.000 0.199 90 D C 2.297 178.664 176.300 0.111 0.000 0.984 90 D CA 1.784 55.843 54.000 0.100 0.000 0.834 90 D CB -0.007 40.810 40.800 0.028 0.000 0.955 90 D HN 0.446 nan 8.370 nan 0.000 0.465 91 I N -0.575 120.045 120.570 0.083 0.000 2.133 91 I HA -0.215 3.956 4.170 0.001 0.000 0.238 91 I C 2.315 178.449 176.117 0.028 0.000 1.074 91 I CA 0.980 62.268 61.300 -0.019 0.000 1.342 91 I CB -0.269 37.637 38.000 -0.157 0.000 1.053 91 I HN 0.066 nan 8.210 nan 0.000 0.404 92 W N 0.722 122.099 121.300 0.129 0.000 2.358 92 W HA -0.187 4.474 4.660 0.001 0.000 0.303 92 W C 2.750 179.319 176.519 0.084 0.000 1.208 92 W CA 1.210 58.609 57.345 0.089 0.000 1.274 92 W CB -0.702 28.794 29.460 0.060 0.000 1.138 92 W HN 0.024 nan 8.180 nan 0.000 0.515 93 T N -0.698 114.050 114.554 0.322 0.000 2.746 93 T HA -0.294 4.057 4.350 0.001 0.000 0.267 93 T C 1.299 176.115 174.700 0.193 0.000 1.039 93 T CA 1.547 63.776 62.100 0.214 0.000 1.142 93 T CB -0.781 68.191 68.868 0.173 0.000 0.866 93 T HN 0.148 nan 8.240 nan 0.000 0.444 94 Y N 2.578 122.930 120.300 0.087 0.000 2.109 94 Y HA -0.154 4.396 4.550 0.001 0.000 0.285 94 Y C 2.347 178.281 175.900 0.056 0.000 1.131 94 Y CA 1.336 59.467 58.100 0.051 0.000 1.121 94 Y CB -0.498 37.976 38.460 0.023 0.000 0.987 94 Y HN 0.064 nan 8.280 nan 0.000 0.495 95 N N 0.399 119.205 118.700 0.178 0.000 2.061 95 N HA -0.241 4.500 4.740 0.001 0.000 0.193 95 N C 1.932 177.488 175.510 0.076 0.000 1.030 95 N CA 1.790 54.903 53.050 0.104 0.000 0.856 95 N CB -0.934 37.618 38.487 0.108 0.000 1.023 95 N HN 0.531 nan 8.380 nan 0.000 0.424 96 A N 0.647 123.551 122.820 0.141 0.000 1.877 96 A HA -0.146 4.175 4.320 0.001 0.000 0.216 96 A C 2.240 179.835 177.584 0.018 0.000 1.186 96 A CA 1.720 53.818 52.037 0.102 0.000 0.620 96 A CB -0.722 18.353 19.000 0.125 0.000 0.822 96 A HN 0.312 nan 8.150 nan 0.000 0.443 97 E N -0.494 119.694 120.200 -0.018 0.000 2.058 97 E HA -0.149 4.202 4.350 0.001 0.000 0.194 97 E C 1.960 178.494 176.600 -0.111 0.000 0.997 97 E CA 1.094 57.456 56.400 -0.063 0.000 0.801 97 E CB -0.151 29.504 29.700 -0.076 0.000 0.746 97 E HN 0.392 nan 8.360 nan 0.000 0.450 98 L N 0.275 121.376 121.223 -0.203 0.000 2.046 98 L HA -0.141 4.200 4.340 0.001 0.000 0.208 98 L C 2.457 179.270 176.870 -0.096 0.000 1.077 98 L CA 1.201 55.918 54.840 -0.205 0.000 0.747 98 L CB -1.101 40.756 42.059 -0.338 0.000 0.896 98 L HN 0.325 nan 8.230 nan 0.000 0.432 99 L N -0.545 120.645 121.223 -0.055 0.000 2.012 99 L HA -0.199 4.142 4.340 0.001 0.000 0.210 99 L C 2.489 179.349 176.870 -0.016 0.000 1.073 99 L CA 1.593 56.423 54.840 -0.016 0.000 0.748 99 L CB -0.537 41.534 42.059 0.020 0.000 0.891 99 L HN -0.063 nan 8.230 nan 0.000 0.431 100 V N -0.204 119.701 119.914 -0.016 0.000 2.233 100 V HA -0.342 3.779 4.120 0.001 0.000 0.247 100 V C 2.574 178.657 176.094 -0.018 0.000 1.050 100 V CA 2.271 64.564 62.300 -0.012 0.000 1.010 100 V CB -0.590 31.228 31.823 -0.008 0.000 0.637 100 V HN 0.477 nan 8.190 nan 0.000 0.444 101 L N -0.982 120.222 121.223 -0.032 0.000 1.997 101 L HA -0.258 4.083 4.340 0.001 0.000 0.216 101 L C 2.491 179.347 176.870 -0.024 0.000 1.074 101 L CA 1.368 56.189 54.840 -0.031 0.000 0.763 101 L CB -0.744 41.285 42.059 -0.050 0.000 0.890 101 L HN 0.296 nan 8.230 nan 0.000 0.434 102 L N -0.464 120.742 121.223 -0.029 0.000 1.994 102 L HA -0.200 4.141 4.340 0.001 0.000 0.208 102 L C 2.685 179.549 176.870 -0.010 0.000 1.071 102 L CA 1.743 56.572 54.840 -0.019 0.000 0.745 102 L CB -1.169 40.877 42.059 -0.021 0.000 0.892 102 L HN 0.254 nan 8.230 nan 0.000 0.431 103 E N -0.692 119.502 120.200 -0.011 0.000 2.208 103 E HA -0.109 4.242 4.350 0.001 0.000 0.193 103 E C 1.974 178.570 176.600 -0.008 0.000 0.988 103 E CA 0.358 56.751 56.400 -0.012 0.000 0.828 103 E CB -0.327 29.363 29.700 -0.016 0.000 0.763 103 E HN 0.453 nan 8.360 nan 0.000 0.478 104 N N 1.052 119.751 118.700 -0.001 0.000 2.142 104 N HA -0.161 4.580 4.740 0.001 0.000 0.186 104 N C 1.780 177.300 175.510 0.016 0.000 1.023 104 N CA 0.989 54.044 53.050 0.009 0.000 0.852 104 N CB -0.184 38.307 38.487 0.007 0.000 0.998 104 N HN 0.149 nan 8.380 nan 0.000 0.424 105 E N 1.499 121.706 120.200 0.011 0.000 2.038 105 E HA -0.061 4.289 4.350 0.001 0.000 0.195 105 E C 1.833 178.454 176.600 0.034 0.000 1.000 105 E CA 1.278 57.689 56.400 0.018 0.000 0.803 105 E CB -0.062 29.642 29.700 0.007 0.000 0.750 105 E HN 0.192 nan 8.360 nan 0.000 0.448 106 R N -0.437 120.079 120.500 0.027 0.000 2.159 106 R HA -0.089 4.252 4.340 0.001 0.000 0.237 106 R C 2.298 178.623 176.300 0.041 0.000 1.131 106 R CA 1.631 57.755 56.100 0.039 0.000 0.982 106 R CB -0.489 29.818 30.300 0.012 0.000 0.868 106 R HN 0.278 nan 8.270 nan 0.000 0.453 107 T N 1.589 116.148 114.554 0.008 0.000 2.732 107 T HA -0.044 4.307 4.350 0.001 0.000 0.261 107 T C 1.985 176.707 174.700 0.037 0.000 1.040 107 T CA 0.927 63.010 62.100 -0.029 0.000 1.145 107 T CB -0.137 68.721 68.868 -0.016 0.000 0.866 107 T HN 0.125 nan 8.240 nan 0.000 0.427 108 L N 0.996 122.279 121.223 0.100 0.000 2.046 108 L HA -0.109 4.232 4.340 0.001 0.000 0.208 108 L C 2.426 179.369 176.870 0.122 0.000 1.077 108 L CA 1.139 56.061 54.840 0.137 0.000 0.747 108 L CB -0.618 41.486 42.059 0.074 0.000 0.896 108 L HN 0.138 nan 8.230 nan 0.000 0.432 109 D N -1.040 119.438 120.400 0.130 0.000 2.178 109 D HA -0.212 4.429 4.640 0.001 0.000 0.202 109 D C 1.845 178.262 176.300 0.196 0.000 0.974 109 D CA 1.044 55.176 54.000 0.219 0.000 0.841 109 D CB -0.103 40.832 40.800 0.225 0.000 0.953 109 D HN 0.330 nan 8.370 nan 0.000 0.478 110 Y N 1.511 121.777 120.300 -0.057 0.000 2.109 110 Y HA -0.227 4.324 4.550 0.002 0.000 0.285 110 Y C 2.362 178.117 175.900 -0.242 0.000 1.131 110 Y CA 1.736 59.718 58.100 -0.197 0.000 1.121 110 Y CB -0.512 37.780 38.460 -0.281 0.000 0.987 110 Y HN 0.084 nan 8.280 nan 0.000 0.495 111 H N -0.541 118.376 119.070 -0.255 0.000 2.422 111 H HA -0.159 4.398 4.556 0.002 0.000 0.298 111 H C 1.807 176.904 175.328 -0.385 0.000 1.098 111 H CA 1.688 57.528 56.048 -0.346 0.000 1.315 111 H CB -0.469 29.197 29.762 -0.160 0.000 1.382 111 H HN 0.445 nan 8.280 nan 0.000 0.523 112 D N 0.302 120.635 120.400 -0.111 0.000 2.178 112 D HA -0.116 4.524 4.640 0.001 0.000 0.202 112 D C 2.353 178.509 176.300 -0.240 0.000 0.974 112 D CA 1.379 55.323 54.000 -0.093 0.000 0.841 112 D CB 0.062 40.927 40.800 0.109 0.000 0.953 112 D HN 0.391 nan 8.370 nan 0.000 0.478 113 S N -0.350 115.028 115.700 -0.536 0.000 2.362 113 S HA -0.111 4.360 4.470 0.001 0.000 0.221 113 S C 1.800 176.057 174.600 -0.572 0.000 1.032 113 S CA 0.995 58.693 58.200 -0.836 0.000 0.973 113 S CB -0.661 61.732 63.200 -1.346 0.000 0.849 113 S HN 0.206 nan 8.310 nan 0.000 0.465 114 N N 1.532 119.827 118.700 -0.676 0.000 2.137 114 N HA -0.072 4.669 4.740 0.001 0.000 0.190 114 N C 1.577 176.692 175.510 -0.658 0.000 1.017 114 N CA 1.435 54.051 53.050 -0.723 0.000 0.859 114 N CB -0.498 37.350 38.487 -1.065 0.000 1.002 114 N HN 0.291 nan 8.380 nan 0.000 0.428 115 V N 0.663 120.219 119.914 -0.597 0.000 2.323 115 V HA -0.166 3.955 4.120 0.001 0.000 0.244 115 V C 2.286 178.286 176.094 -0.155 0.000 1.041 115 V CA 1.371 63.442 62.300 -0.381 0.000 1.025 115 V CB -0.435 31.186 31.823 -0.336 0.000 0.656 115 V HN 0.201 nan 8.190 nan 0.000 0.451 116 K N 1.244 121.578 120.400 -0.110 0.000 2.032 116 K HA -0.183 4.137 4.320 0.001 0.000 0.209 116 K C 1.862 178.521 176.600 0.098 0.000 1.048 116 K CA 1.846 58.188 56.287 0.091 0.000 0.927 116 K CB -0.622 31.943 32.500 0.108 0.000 0.712 116 K HN 0.442 nan 8.250 nan 0.000 0.441 117 N N 0.518 119.183 118.700 -0.059 0.000 2.069 117 N HA -0.174 4.567 4.740 0.001 0.000 0.191 117 N C 1.654 177.159 175.510 -0.007 0.000 1.031 117 N CA 1.361 54.381 53.050 -0.051 0.000 0.852 117 N CB -0.497 37.912 38.487 -0.130 0.000 1.018 117 N HN 0.160 nan 8.380 nan 0.000 0.423 118 L N 0.263 121.462 121.223 -0.039 0.000 2.046 118 L HA -0.151 4.190 4.340 0.001 0.000 0.208 118 L C 2.221 179.143 176.870 0.087 0.000 1.077 118 L CA 1.489 56.327 54.840 -0.003 0.000 0.747 118 L CB -0.888 41.117 42.059 -0.090 0.000 0.896 118 L HN 0.167 nan 8.230 nan 0.000 0.432 119 Y N 0.123 120.467 120.300 0.073 0.000 2.114 119 Y HA -0.215 4.336 4.550 0.001 0.000 0.284 119 Y C 2.507 178.547 175.900 0.233 0.000 1.143 119 Y CA 1.992 60.224 58.100 0.219 0.000 1.135 119 Y CB -0.146 38.496 38.460 0.304 0.000 0.980 119 Y HN 0.223 nan 8.280 nan 0.000 0.499 120 E N 0.731 121.010 120.200 0.132 0.000 2.085 120 E HA -0.213 4.138 4.350 0.001 0.000 0.194 120 E C 2.127 178.695 176.600 -0.053 0.000 0.994 120 E CA 1.350 57.773 56.400 0.037 0.000 0.801 120 E CB -0.227 29.537 29.700 0.106 0.000 0.743 120 E HN 0.534 nan 8.360 nan 0.000 0.453 121 K N 0.237 120.622 120.400 -0.024 0.000 2.044 121 K HA -0.143 4.178 4.320 0.001 0.000 0.210 121 K C 2.227 178.774 176.600 -0.089 0.000 1.049 121 K CA 1.504 57.775 56.287 -0.027 0.000 0.927 121 K CB -0.187 32.324 32.500 0.017 0.000 0.713 121 K HN -0.031 nan 8.250 nan 0.000 0.443 122 V N 1.130 120.957 119.914 -0.146 0.000 2.343 122 V HA -0.250 3.871 4.120 0.001 0.000 0.247 122 V C 2.393 178.135 176.094 -0.587 0.000 1.051 122 V CA 1.691 63.787 62.300 -0.339 0.000 1.036 122 V CB -0.519 31.109 31.823 -0.325 0.000 0.654 122 V HN 0.331 nan 8.190 nan 0.000 0.451 123 R N 0.082 120.294 120.500 -0.480 0.000 2.091 123 R HA -0.162 4.179 4.340 0.001 0.000 0.238 123 R C 2.496 178.684 176.300 -0.187 0.000 1.136 123 R CA 1.948 57.876 56.100 -0.287 0.000 0.959 123 R CB -0.304 29.946 30.300 -0.084 0.000 0.856 123 R HN 0.519 nan 8.270 nan 0.000 0.437 124 S N 0.591 116.209 115.700 -0.136 0.000 2.382 124 S HA -0.133 4.338 4.470 0.001 0.000 0.228 124 S C 1.813 176.362 174.600 -0.086 0.000 1.027 124 S CA 1.055 59.203 58.200 -0.086 0.000 0.991 124 S CB -0.053 63.116 63.200 -0.051 0.000 0.823 124 S HN 0.430 nan 8.310 nan 0.000 0.469 125 Q N 0.501 120.243 119.800 -0.097 0.000 2.020 125 Q HA 0.064 4.405 4.340 0.001 0.000 0.198 125 Q C 2.298 178.318 176.000 0.034 0.000 0.974 125 Q CA 0.896 56.702 55.803 0.004 0.000 0.829 125 Q CB -0.324 28.420 28.738 0.010 0.000 0.894 125 Q HN 0.462 nan 8.270 nan 0.000 0.433 126 L N 0.599 121.682 121.223 -0.233 0.000 2.017 126 L HA -0.196 4.145 4.340 0.001 0.000 0.208 126 L C 0.891 177.786 176.870 0.043 0.000 1.073 126 L CA 1.088 55.757 54.840 -0.284 0.000 0.745 126 L CB -0.522 41.134 42.059 -0.672 0.000 0.894 126 L HN 0.229 nan 8.230 nan 0.000 0.432 127 K N -1.138 119.233 120.400 -0.049 0.000 1.882 127 K HA -0.325 3.996 4.320 0.001 0.000 0.199 127 K C 1.009 177.694 176.600 0.142 0.000 1.562 127 K CA 1.508 57.783 56.287 -0.020 0.000 0.515 127 K CB -1.114 31.224 32.500 -0.270 0.000 0.682 127 K HN 0.121 nan 8.250 nan 0.000 0.843 128 N N 1.042 119.888 118.700 0.243 0.000 2.348 128 N HA -0.127 4.613 4.740 0.001 0.000 0.185 128 N C 1.058 176.846 175.510 0.463 0.000 1.019 128 N CA 1.325 54.581 53.050 0.344 0.000 0.880 128 N CB -0.384 38.327 38.487 0.373 0.000 0.965 128 N HN 0.268 nan 8.380 nan 0.000 0.437 129 N N 0.366 119.393 118.700 0.546 0.000 2.453 129 N HA 0.011 4.752 4.740 0.001 0.000 0.183 129 N C 0.009 175.764 175.510 0.408 0.000 1.041 129 N CA 0.354 53.715 53.050 0.518 0.000 0.900 129 N CB 0.205 39.038 38.487 0.577 0.000 0.961 129 N HN 0.189 nan 8.380 nan 0.000 0.443 130 A N -0.285 122.634 122.820 0.165 0.000 2.475 130 A HA 0.577 4.898 4.320 0.001 0.000 0.301 130 A C -0.799 176.695 177.584 -0.151 0.000 1.059 130 A CA -0.798 51.118 52.037 -0.201 0.000 0.710 130 A CB 1.454 20.111 19.000 -0.572 0.000 1.288 130 A HN -0.013 nan 8.150 nan 0.000 0.408 131 K N 1.608 121.736 120.400 -0.454 0.000 2.276 131 K HA 0.294 4.615 4.320 0.001 0.000 0.285 131 K C -0.465 176.063 176.600 -0.121 0.000 1.062 131 K CA 0.276 56.401 56.287 -0.271 0.000 0.918 131 K CB 0.463 32.684 32.500 -0.465 0.000 1.055 131 K HN 0.611 nan 8.250 nan 0.000 0.477 132 E N 4.641 124.810 120.200 -0.052 0.000 2.159 132 E HA 0.025 4.376 4.350 0.001 0.000 0.272 132 E C 0.587 177.099 176.600 -0.147 0.000 1.138 132 E CA -0.050 56.250 56.400 -0.168 0.000 0.915 132 E CB 0.125 29.776 29.700 -0.082 0.000 1.028 132 E HN 0.715 nan 8.360 nan 0.000 0.423 133 I N 1.193 121.660 120.570 -0.172 0.000 3.030 133 I HA 0.286 4.457 4.170 0.001 0.000 0.270 133 I C 0.918 176.989 176.117 -0.077 0.000 1.211 133 I CA 0.312 61.555 61.300 -0.094 0.000 1.479 133 I CB 0.185 38.149 38.000 -0.059 0.000 1.105 133 I HN 0.487 nan 8.210 nan 0.000 0.447 134 G N 1.248 109.986 108.800 -0.104 0.000 2.619 134 G HA2 -0.145 3.816 3.960 0.001 0.000 0.686 134 G HA3 -0.145 3.816 3.960 0.001 0.000 0.686 134 G C 0.055 174.955 174.900 -0.001 0.000 1.256 134 G CA -0.244 44.819 45.100 -0.061 0.000 0.826 134 G HN 0.545 nan 8.290 nan 0.000 0.619 135 N N -0.855 117.880 118.700 0.058 0.000 2.782 135 N HA -0.024 4.717 4.740 0.001 0.000 0.251 135 N C 1.686 177.208 175.510 0.021 0.000 1.101 135 N CA 3.182 56.254 53.050 0.036 0.000 0.764 135 N CB -1.155 37.352 38.487 0.034 0.000 1.122 135 N HN 2.798 nan 8.380 nan 0.000 0.561 136 G N -1.863 106.967 108.800 0.049 0.000 2.143 136 G HA2 -0.305 3.656 3.960 0.001 0.000 0.248 136 G HA3 -0.305 3.656 3.960 0.001 0.000 0.248 136 G C 0.338 175.376 174.900 0.230 0.000 0.991 136 G CA 0.491 45.649 45.100 0.097 0.000 0.689 136 G HN 0.638 nan 8.290 nan 0.000 0.522 137 C N -0.507 118.841 119.300 0.079 0.000 2.397 137 C HA 0.865 5.326 4.460 0.001 0.000 0.343 137 C C -0.062 174.817 174.990 -0.185 0.000 1.188 137 C CA -0.873 58.207 59.018 0.103 0.000 1.992 137 C CB 0.863 28.690 27.740 0.145 0.000 2.358 137 C HN 0.305 nan 8.230 nan 0.000 0.518 138 F N 1.047 121.034 119.950 0.062 0.000 2.493 138 F HA 0.385 4.913 4.527 0.001 0.000 0.329 138 F C 0.287 175.999 175.800 -0.146 0.000 1.126 138 F CA -0.406 57.514 58.000 -0.133 0.000 0.937 138 F CB 1.005 39.795 39.000 -0.350 0.000 1.146 138 F HN 0.551 nan 8.300 nan 0.000 0.442 139 E N 4.111 124.281 120.200 -0.049 0.000 2.115 139 E HA 0.270 4.621 4.350 0.001 0.000 0.282 139 E C -1.205 175.264 176.600 -0.218 0.000 0.987 139 E CA -0.522 55.836 56.400 -0.070 0.000 0.797 139 E CB 0.648 30.274 29.700 -0.124 0.000 1.086 139 E HN 0.390 nan 8.360 nan 0.000 0.397 140 F N 3.008 122.830 119.950 -0.214 0.000 2.443 140 F HA 0.092 4.620 4.527 0.001 0.000 0.353 140 F C 0.869 176.517 175.800 -0.253 0.000 1.101 140 F CA 0.023 57.841 58.000 -0.304 0.000 1.226 140 F CB 0.501 39.213 39.000 -0.480 0.000 1.140 140 F HN 0.604 nan 8.300 nan 0.000 0.557 141 Y N 0.095 120.452 120.300 0.094 0.000 2.529 141 Y HA -0.003 4.547 4.550 0.001 0.000 0.290 141 Y C 0.367 176.371 175.900 0.174 0.000 1.177 141 Y CA -0.219 57.960 58.100 0.132 0.000 1.305 141 Y CB -0.186 38.370 38.460 0.161 0.000 1.047 141 Y HN 0.598 nan 8.280 nan 0.000 0.522 142 H N -3.096 116.141 119.070 0.278 0.000 2.928 142 H HA 0.455 5.012 4.556 0.001 0.000 0.371 142 H C -1.047 174.318 175.328 0.062 0.000 1.186 142 H CA -1.729 54.421 56.048 0.170 0.000 1.134 142 H CB 0.773 30.649 29.762 0.190 0.000 1.824 142 H HN -0.277 nan 8.280 nan 0.000 0.554 143 K N 1.241 121.688 120.400 0.079 0.000 2.402 143 K HA 0.161 4.481 4.320 0.001 0.000 0.285 143 K C -0.924 175.596 176.600 -0.133 0.000 1.054 143 K CA -0.110 56.152 56.287 -0.042 0.000 1.001 143 K CB 0.105 32.621 32.500 0.026 0.000 0.946 143 K HN 0.574 nan 8.250 nan 0.000 0.473 144 c N 6.621 124.988 118.600 -0.388 0.000 2.184 144 c HA 0.178 4.749 4.570 0.001 0.000 0.328 144 c C 0.028 173.909 174.090 -0.348 0.000 1.081 144 c CA -1.102 54.910 56.329 -0.528 0.000 1.533 144 c CB -1.500 40.302 42.510 -1.179 0.000 1.905 144 c HN 0.902 nan 8.230 nan 0.000 0.439 145 D N 3.778 124.064 120.400 -0.190 0.000 2.346 145 D HA -0.003 4.638 4.640 0.001 0.000 0.249 145 D C 1.016 177.227 176.300 -0.148 0.000 1.308 145 D CA -0.103 53.822 54.000 -0.123 0.000 0.987 145 D CB 0.492 41.261 40.800 -0.052 0.000 1.114 145 D HN 0.371 nan 8.370 nan 0.000 0.529 146 N N -0.840 117.794 118.700 -0.109 0.000 2.061 146 N HA -0.176 4.565 4.740 0.001 0.000 0.193 146 N C 1.680 177.114 175.510 -0.127 0.000 1.030 146 N CA 1.854 54.825 53.050 -0.132 0.000 0.856 146 N CB -0.897 37.542 38.487 -0.079 0.000 1.023 146 N HN 0.646 nan 8.380 nan 0.000 0.424 147 T N -0.196 114.316 114.554 -0.070 0.000 2.788 147 T HA -0.127 4.224 4.350 0.001 0.000 0.268 147 T C 2.315 177.001 174.700 -0.023 0.000 1.044 147 T CA 1.356 63.433 62.100 -0.038 0.000 1.139 147 T CB -0.627 68.236 68.868 -0.007 0.000 0.867 147 T HN 0.445 nan 8.240 nan 0.000 0.454 148 c N 0.649 119.230 118.600 -0.031 0.000 2.466 148 c HA 0.092 4.663 4.570 0.001 0.000 0.278 148 c C 2.596 176.644 174.090 -0.068 0.000 1.288 148 c CA 1.102 57.429 56.329 -0.003 0.000 1.722 148 c CB -1.276 41.153 42.510 -0.134 0.000 2.017 148 c HN 0.590 nan 8.230 nan 0.000 0.488 149 M N 1.031 120.501 119.600 -0.217 0.000 2.117 149 M HA -0.067 4.413 4.480 0.001 0.000 0.262 149 M C 1.950 178.098 176.300 -0.253 0.000 1.065 149 M CA 1.995 57.112 55.300 -0.306 0.000 1.114 149 M CB -0.677 31.658 32.600 -0.441 0.000 1.361 149 M HN 0.438 nan 8.290 nan 0.000 0.408 150 E N -0.616 119.466 120.200 -0.197 0.000 2.106 150 E HA -0.144 4.207 4.350 0.001 0.000 0.192 150 E C 2.039 178.588 176.600 -0.083 0.000 0.984 150 E CA 1.579 57.887 56.400 -0.154 0.000 0.806 150 E CB -0.267 29.369 29.700 -0.107 0.000 0.750 150 E HN 0.636 nan 8.360 nan 0.000 0.458 151 S N -0.780 114.913 115.700 -0.012 0.000 2.383 151 S HA -0.170 4.301 4.470 0.001 0.000 0.229 151 S C 2.062 176.726 174.600 0.108 0.000 1.030 151 S CA 1.411 59.652 58.200 0.068 0.000 1.002 151 S CB -0.659 62.620 63.200 0.131 0.000 0.829 151 S HN 0.110 nan 8.310 nan 0.000 0.467 152 V N 2.461 122.423 119.914 0.080 0.000 2.270 152 V HA -0.153 3.968 4.120 0.001 0.000 0.245 152 V C 2.736 178.779 176.094 -0.085 0.000 1.043 152 V CA 2.141 64.455 62.300 0.023 0.000 1.014 152 V CB -0.825 30.972 31.823 -0.043 0.000 0.645 152 V HN 0.498 nan 8.190 nan 0.000 0.447 153 K N 1.522 121.763 120.400 -0.265 0.000 2.074 153 K HA -0.146 4.175 4.320 0.001 0.000 0.209 153 K C 1.128 177.696 176.600 -0.053 0.000 1.048 153 K CA 1.702 57.741 56.287 -0.413 0.000 0.926 153 K CB -0.386 31.727 32.500 -0.645 0.000 0.713 153 K HN 0.670 nan 8.250 nan 0.000 0.444 154 N N 0.208 118.895 118.700 -0.022 0.000 2.451 154 N HA 0.069 4.810 4.740 0.001 0.000 0.264 154 N C 0.419 175.959 175.510 0.050 0.000 1.167 154 N CA 0.429 53.500 53.050 0.036 0.000 0.898 154 N CB 0.913 39.416 38.487 0.028 0.000 1.176 154 N HN 0.221 nan 8.380 nan 0.000 0.507 155 G N 1.583 110.420 108.800 0.061 0.000 2.309 155 G HA2 -0.375 3.586 3.960 0.001 0.000 0.286 155 G HA3 -0.375 3.586 3.960 0.001 0.000 0.286 155 G C 0.755 175.704 174.900 0.082 0.000 1.002 155 G CA 1.411 46.554 45.100 0.072 0.000 0.786 155 G HN 0.593 nan 8.290 nan 0.000 0.511 156 T N -3.222 111.384 114.554 0.086 0.000 3.186 156 T HA 0.370 4.721 4.350 0.001 0.000 0.257 156 T C 0.680 175.444 174.700 0.106 0.000 1.029 156 T CA -0.154 61.991 62.100 0.075 0.000 0.916 156 T CB 0.229 69.123 68.868 0.043 0.000 1.041 156 T HN 0.526 nan 8.240 nan 0.000 0.562 157 Y N 2.760 123.095 120.300 0.058 0.000 2.620 157 Y HA 0.211 4.761 4.550 0.001 0.000 0.330 157 Y C 0.149 176.132 175.900 0.137 0.000 1.186 157 Y CA -0.592 57.576 58.100 0.114 0.000 1.467 157 Y CB 0.371 38.903 38.460 0.120 0.000 1.262 157 Y HN 0.104 nan 8.280 nan 0.000 0.550 158 D N 6.334 126.340 120.400 -0.656 0.000 2.500 158 D HA -0.041 4.600 4.640 0.001 0.000 0.219 158 D C 0.526 176.453 176.300 -0.623 0.000 1.137 158 D CA -0.044 53.666 54.000 -0.484 0.000 0.946 158 D CB -0.039 40.543 40.800 -0.363 0.000 1.022 158 D HN 0.823 nan 8.370 nan 0.000 0.518 159 Y N 5.037 125.120 120.300 -0.362 0.000 2.128 159 Y HA -0.131 4.420 4.550 0.002 0.000 0.284 159 Y C -1.103 174.752 175.900 -0.075 0.000 1.154 159 Y CA 1.670 59.753 58.100 -0.027 0.000 1.149 159 Y CB -0.833 37.730 38.460 0.172 0.000 0.976 159 Y HN 0.322 nan 8.280 nan 0.000 0.505 160 P HA -0.174 nan 4.420 nan 0.000 0.220 160 P C 1.179 178.281 177.300 -0.331 0.000 1.148 160 P CA 2.057 65.029 63.100 -0.213 0.000 0.803 160 P CB -0.170 31.488 31.700 -0.070 0.000 0.782 161 K N -0.464 119.669 120.400 -0.446 0.000 2.009 161 K HA -0.189 4.132 4.320 0.001 0.000 0.210 161 K C 1.404 177.574 176.600 -0.717 0.000 1.049 161 K CA 1.693 57.591 56.287 -0.647 0.000 0.929 161 K CB -0.463 31.464 32.500 -0.954 0.000 0.714 161 K HN 0.117 nan 8.250 nan 0.000 0.440 162 Y N 0.451 120.511 120.300 -0.400 0.000 2.482 162 Y HA 0.179 4.729 4.550 0.001 0.000 0.270 162 Y C 2.310 177.994 175.900 -0.360 0.000 1.152 162 Y CA 0.054 57.878 58.100 -0.459 0.000 1.292 162 Y CB 0.039 37.899 38.460 -1.000 0.000 1.070 162 Y HN 0.038 nan 8.280 nan 0.000 0.528 163 S N 0.830 116.320 115.700 -0.351 0.000 2.390 163 S HA -0.329 4.142 4.470 0.001 0.000 0.234 163 S C 1.927 176.429 174.600 -0.164 0.000 1.063 163 S CA 2.315 60.274 58.200 -0.402 0.000 1.108 163 S CB -0.349 62.568 63.200 -0.473 0.000 0.975 163 S HN 0.736 nan 8.310 nan 0.000 0.442 164 E N 0.768 120.896 120.200 -0.121 0.000 2.152 164 E HA -0.116 4.235 4.350 0.001 0.000 0.192 164 E C 2.048 178.643 176.600 -0.009 0.000 0.983 164 E CA 0.953 57.320 56.400 -0.056 0.000 0.818 164 E CB -0.264 29.404 29.700 -0.053 0.000 0.758 164 E HN 0.640 nan 8.360 nan 0.000 0.467 165 E N 1.302 121.514 120.200 0.020 0.000 2.072 165 E HA -0.181 4.170 4.350 0.001 0.000 0.191 165 E C 2.109 178.793 176.600 0.140 0.000 0.985 165 E CA 1.108 57.565 56.400 0.096 0.000 0.801 165 E CB -0.091 29.709 29.700 0.166 0.000 0.750 165 E HN 0.312 nan 8.360 nan 0.000 0.452 166 A N 1.305 124.225 122.820 0.167 0.000 1.898 166 A HA -0.180 4.141 4.320 0.001 0.000 0.216 166 A C 2.111 179.722 177.584 0.046 0.000 1.181 166 A CA 1.543 53.714 52.037 0.223 0.000 0.620 166 A CB -0.427 18.766 19.000 0.321 0.000 0.819 166 A HN 0.145 nan 8.150 nan 0.000 0.442 167 K N -0.604 119.798 120.400 0.005 0.000 2.097 167 K HA -0.097 4.224 4.320 0.001 0.000 0.206 167 K C 1.934 178.504 176.600 -0.050 0.000 1.049 167 K CA 0.985 57.249 56.287 -0.037 0.000 0.933 167 K CB -0.219 32.271 32.500 -0.018 0.000 0.717 167 K HN 0.364 nan 8.250 nan 0.000 0.442 168 L N 1.653 122.867 121.223 -0.015 0.000 1.970 168 L HA -0.239 4.102 4.340 0.001 0.000 0.212 168 L C 1.483 178.344 176.870 -0.015 0.000 1.071 168 L CA 2.103 56.940 54.840 -0.005 0.000 0.751 168 L CB -1.207 40.865 42.059 0.022 0.000 0.889 168 L HN 0.311 nan 8.230 nan 0.000 0.432 169 N N -0.943 117.759 118.700 0.004 0.000 2.331 169 N HA -0.142 4.599 4.740 0.001 0.000 0.180 169 N C 1.826 177.267 175.510 -0.116 0.000 1.019 169 N CA 0.513 53.571 53.050 0.014 0.000 0.881 169 N CB -0.119 38.445 38.487 0.128 0.000 0.972 169 N HN 0.218 nan 8.380 nan 0.000 0.435 170 R N 1.096 121.390 120.500 -0.342 0.000 2.096 170 R HA -0.086 4.255 4.340 0.001 0.000 0.235 170 R C 0.332 176.480 176.300 -0.254 0.000 1.127 170 R CA 1.114 56.839 56.100 -0.624 0.000 0.968 170 R CB 0.117 30.014 30.300 -0.672 0.000 0.861 170 R HN 0.488 nan 8.270 nan 0.000 0.440 171 E N 0.000 120.118 120.200 -0.136 0.000 2.725 171 E HA 0.000 4.351 4.350 0.001 0.000 0.291 171 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 171 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440