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 3eey_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTIKNSLGQS HDYIKMFVKE GDTVVDATCG NGNDTAFLAS LVGENGRVFG DATA SEQUENCE FDIQDKAIAN TTKKLTDLNL IDRVTLIKDG HQNMDKYIDC PVKAVMFNLG DATA SEQUENCE YLPSGDHSIS TRPETTIQAL SKAMELLVTG GIITVVIYYG GDTGFEEKEK DATA SEQUENCE VLEFLKGVDQ KKFIVQRTDF INQANCPPIL VCIEKISEGH HHHHH 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.876 176.870 0.010 0.000 1.165 1 L CA 0.000 54.844 54.840 0.007 0.000 0.813 1 L CB 0.000 42.064 42.059 0.009 0.000 0.961 2 T N 4.985 119.546 114.554 0.011 0.000 2.933 2 T HA 0.584 4.934 4.350 0.000 0.000 0.305 2 T C -0.243 174.474 174.700 0.029 0.000 1.092 2 T CA -0.498 61.611 62.100 0.015 0.000 1.008 2 T CB 1.826 70.694 68.868 0.001 0.000 1.102 2 T HN 0.485 nan 8.240 nan 0.000 0.469 3 I N 2.932 123.533 120.570 0.052 0.000 2.587 3 I HA 0.082 4.252 4.170 0.000 0.000 0.284 3 I C 0.862 177.030 176.117 0.085 0.000 1.134 3 I CA 0.109 61.468 61.300 0.098 0.000 1.410 3 I CB 0.391 38.488 38.000 0.162 0.000 1.392 3 I HN 0.379 nan 8.210 nan 0.000 0.545 4 K N 5.467 125.925 120.400 0.097 0.000 2.126 4 K HA 0.159 4.479 4.320 0.000 0.000 0.257 4 K C 0.106 176.763 176.600 0.095 0.000 1.007 4 K CA -0.729 55.590 56.287 0.053 0.000 0.928 4 K CB 0.496 33.025 32.500 0.048 0.000 1.013 4 K HN 0.577 nan 8.250 nan 0.000 0.473 5 N N -0.226 118.440 118.700 -0.056 0.000 2.317 5 N HA -0.029 4.711 4.740 0.000 0.000 0.245 5 N C 0.404 176.018 175.510 0.173 0.000 1.294 5 N CA 0.001 52.992 53.050 -0.098 0.000 0.924 5 N CB 0.252 38.609 38.487 -0.217 0.000 1.186 5 N HN 0.345 nan 8.380 nan 0.000 0.495 6 S N -0.590 115.268 115.700 0.264 0.000 2.365 6 S HA -0.165 4.305 4.470 0.000 0.000 0.225 6 S C 1.673 176.340 174.600 0.112 0.000 1.039 6 S CA 1.064 59.386 58.200 0.202 0.000 1.033 6 S CB -0.534 62.742 63.200 0.127 0.000 0.887 6 S HN 0.549 nan 8.310 nan 0.000 0.447 7 L N 1.969 123.222 121.223 0.051 0.000 2.012 7 L HA -0.061 4.279 4.340 0.000 0.000 0.210 7 L C 2.291 179.160 176.870 -0.001 0.000 1.073 7 L CA 2.189 57.057 54.840 0.048 0.000 0.748 7 L CB -1.320 40.760 42.059 0.035 0.000 0.891 7 L HN 0.325 nan 8.230 nan 0.000 0.431 8 G N -1.879 106.898 108.800 -0.038 0.000 2.408 8 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 8 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 8 G C 1.471 176.399 174.900 0.047 0.000 1.150 8 G CA 0.612 45.666 45.100 -0.076 0.000 0.776 8 G HN 0.537 nan 8.290 nan 0.000 0.542 9 Q N 0.665 120.547 119.800 0.135 0.000 2.119 9 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 9 Q C 3.017 179.228 176.000 0.350 0.000 0.972 9 Q CA 1.434 57.376 55.803 0.231 0.000 0.847 9 Q CB -0.147 28.766 28.738 0.292 0.000 0.903 9 Q HN 0.650 nan 8.270 nan 0.000 0.433 10 S N 0.218 116.091 115.700 0.288 0.000 2.370 10 S HA -0.240 4.230 4.470 0.000 0.000 0.226 10 S C 1.693 176.474 174.600 0.302 0.000 1.033 10 S CA 1.236 59.608 58.200 0.287 0.000 1.011 10 S CB -0.749 62.582 63.200 0.218 0.000 0.852 10 S HN 0.468 nan 8.310 nan 0.000 0.457 11 H N 1.343 120.426 119.070 0.023 0.000 2.353 11 H HA -0.058 4.498 4.556 -0.000 0.000 0.300 11 H C 1.782 177.216 175.328 0.176 0.000 1.090 11 H CA 1.534 57.522 56.048 -0.101 0.000 1.327 11 H CB -0.256 29.190 29.762 -0.526 0.000 1.383 11 H HN 0.456 nan 8.280 nan 0.000 0.508 12 D N 0.351 120.898 120.400 0.245 0.000 2.117 12 D HA -0.140 4.500 4.640 0.000 0.000 0.197 12 D C 1.919 178.305 176.300 0.142 0.000 0.987 12 D CA 1.031 55.120 54.000 0.147 0.000 0.829 12 D CB -0.528 40.287 40.800 0.024 0.000 0.961 12 D HN 0.396 nan 8.370 nan 0.000 0.460 13 Y N 0.358 120.785 120.300 0.212 0.000 2.242 13 Y HA -0.118 4.433 4.550 0.000 0.000 0.291 13 Y C 2.326 178.416 175.900 0.317 0.000 1.137 13 Y CA 0.382 58.633 58.100 0.251 0.000 1.181 13 Y CB 0.056 38.612 38.460 0.160 0.000 0.989 13 Y HN -0.019 nan 8.280 nan 0.000 0.527 14 I N 0.140 120.963 120.570 0.422 0.000 2.286 14 I HA -0.250 3.921 4.170 0.000 0.000 0.245 14 I C 2.042 178.350 176.117 0.317 0.000 1.104 14 I CA 1.485 62.997 61.300 0.353 0.000 1.397 14 I CB -1.012 37.209 38.000 0.368 0.000 1.072 14 I HN 0.173 nan 8.210 nan 0.000 0.417 15 K N 0.228 120.827 120.400 0.331 0.000 2.103 15 K HA -0.152 4.168 4.320 0.000 0.000 0.207 15 K C 2.161 178.853 176.600 0.155 0.000 1.048 15 K CA 1.411 57.827 56.287 0.215 0.000 0.930 15 K CB -0.142 32.498 32.500 0.232 0.000 0.716 15 K HN 0.217 nan 8.250 nan 0.000 0.444 16 M N -1.097 118.617 119.600 0.189 0.000 2.213 16 M HA -0.161 4.319 4.480 0.000 0.000 0.263 16 M C 1.272 177.555 176.300 -0.028 0.000 1.062 16 M CA 1.695 57.036 55.300 0.069 0.000 1.105 16 M CB 0.001 32.657 32.600 0.093 0.000 1.385 16 M HN 0.113 nan 8.290 nan 0.000 0.417 17 F N -1.661 118.337 119.950 0.079 0.000 2.602 17 F HA 0.138 4.665 4.527 -0.000 0.000 0.284 17 F C 0.661 176.486 175.800 0.043 0.000 1.111 17 F CA -0.221 57.820 58.000 0.069 0.000 1.405 17 F CB 0.514 39.572 39.000 0.097 0.000 1.121 17 F HN -0.342 nan 8.300 nan 0.000 0.603 18 V N 3.736 123.774 119.914 0.206 0.000 2.432 18 V HA 0.180 4.300 4.120 0.000 0.000 0.271 18 V C 0.025 176.140 176.094 0.036 0.000 1.046 18 V CA -0.674 61.683 62.300 0.095 0.000 0.945 18 V CB 0.470 32.311 31.823 0.029 0.000 0.992 18 V HN 0.090 nan 8.190 nan 0.000 0.471 19 K N 3.801 124.216 120.400 0.025 0.000 2.303 19 K HA 0.648 4.968 4.320 0.000 0.000 0.233 19 K C -0.561 176.034 176.600 -0.008 0.000 1.046 19 K CA -0.970 55.319 56.287 0.003 0.000 0.895 19 K CB 1.763 34.266 32.500 0.004 0.000 1.220 19 K HN 0.465 nan 8.250 nan 0.000 0.470 20 E N -0.136 120.056 120.200 -0.013 0.000 2.360 20 E HA 0.165 4.515 4.350 0.000 0.000 0.269 20 E C 0.433 177.027 176.600 -0.010 0.000 1.022 20 E CA 0.589 56.978 56.400 -0.019 0.000 0.887 20 E CB 0.602 30.291 29.700 -0.019 0.000 0.990 20 E HN 0.929 nan 8.360 nan 0.000 0.426 21 G N 3.248 112.039 108.800 -0.014 0.000 2.194 21 G HA2 -0.196 3.764 3.960 0.000 0.000 0.236 21 G HA3 -0.196 3.764 3.960 0.000 0.000 0.236 21 G C 0.055 174.958 174.900 0.005 0.000 0.987 21 G CA -0.123 44.973 45.100 -0.006 0.000 0.635 21 G HN 0.538 nan 8.290 nan 0.000 0.520 22 D N 0.863 121.268 120.400 0.008 0.000 2.360 22 D HA 0.516 5.156 4.640 0.000 0.000 0.242 22 D C 0.452 176.772 176.300 0.033 0.000 1.184 22 D CA 0.670 54.686 54.000 0.028 0.000 0.930 22 D CB 0.838 41.658 40.800 0.034 0.000 1.161 22 D HN 0.068 nan 8.370 nan 0.000 0.447 23 T N 0.565 115.160 114.554 0.068 0.000 2.758 23 T HA 0.504 4.854 4.350 0.000 0.000 0.285 23 T C 0.011 174.785 174.700 0.123 0.000 0.981 23 T CA -0.680 61.485 62.100 0.107 0.000 0.965 23 T CB 0.841 69.814 68.868 0.175 0.000 0.927 23 T HN 0.233 nan 8.240 nan 0.000 0.448 24 V N 1.054 121.039 119.914 0.117 0.000 3.074 24 V HA 0.957 5.077 4.120 0.000 0.000 0.314 24 V C -0.911 175.282 176.094 0.165 0.000 1.117 24 V CA -0.970 61.394 62.300 0.107 0.000 1.014 24 V CB 2.072 33.917 31.823 0.037 0.000 1.057 24 V HN 0.551 nan 8.190 nan 0.000 0.438 25 V N 1.334 121.329 119.914 0.136 0.000 2.638 25 V HA 0.522 4.642 4.120 0.000 0.000 0.306 25 V C -1.154 174.984 176.094 0.073 0.000 1.052 25 V CA -0.195 62.208 62.300 0.171 0.000 0.885 25 V CB 1.625 33.556 31.823 0.180 0.000 0.999 25 V HN 1.053 nan 8.190 nan 0.000 0.424 26 D N 3.273 123.728 120.400 0.092 0.000 2.412 26 D HA 0.540 5.180 4.640 0.000 0.000 0.224 26 D C 0.705 177.048 176.300 0.072 0.000 1.093 26 D CA -0.129 53.894 54.000 0.039 0.000 0.850 26 D CB 1.956 42.785 40.800 0.048 0.000 1.046 26 D HN 0.623 nan 8.370 nan 0.000 0.507 27 A N 2.967 125.702 122.820 -0.141 0.000 2.169 27 A HA 0.094 4.414 4.320 0.000 0.000 0.212 27 A C 0.872 178.514 177.584 0.096 0.000 1.153 27 A CA 0.644 52.576 52.037 -0.176 0.000 0.756 27 A CB -0.029 18.350 19.000 -1.036 0.000 0.813 27 A HN 0.526 nan 8.150 nan 0.000 0.471 28 T N -4.614 109.978 114.554 0.063 0.000 3.198 28 T HA 0.275 4.625 4.350 0.000 0.000 0.352 28 T C 0.531 175.280 174.700 0.082 0.000 1.197 28 T CA -0.253 61.922 62.100 0.126 0.000 1.427 28 T CB -0.228 68.737 68.868 0.161 0.000 0.983 28 T HN 0.108 nan 8.240 nan 0.000 0.560 29 C N 1.934 121.278 119.300 0.073 0.000 2.413 29 C HA 0.280 4.740 4.460 0.000 0.000 0.277 29 C C 2.570 177.584 174.990 0.040 0.000 1.228 29 C CA 2.008 61.054 59.018 0.047 0.000 1.731 29 C CB -1.346 26.408 27.740 0.024 0.000 2.042 29 C HN 1.333 nan 8.230 nan 0.000 0.468 30 G N 0.391 109.212 108.800 0.034 0.000 2.622 30 G HA2 -0.353 3.607 3.960 0.000 0.000 0.307 30 G HA3 -0.353 3.607 3.960 0.000 0.000 0.307 30 G C 0.612 175.525 174.900 0.022 0.000 1.226 30 G CA 0.752 45.867 45.100 0.025 0.000 0.997 30 G HN 0.456 nan 8.290 nan 0.000 0.551 31 N N 2.714 121.428 118.700 0.022 0.000 2.463 31 N HA 0.236 4.976 4.740 0.000 0.000 0.181 31 N C 1.812 177.338 175.510 0.027 0.000 1.078 31 N CA 2.041 55.105 53.050 0.022 0.000 0.902 31 N CB 0.293 38.793 38.487 0.020 0.000 0.970 31 N HN 1.995 nan 8.380 nan 0.000 0.451 32 G N 0.643 109.465 108.800 0.036 0.000 2.163 32 G HA2 -0.238 3.722 3.960 0.000 0.000 0.213 32 G HA3 -0.238 3.722 3.960 0.000 0.000 0.213 32 G C 0.933 175.872 174.900 0.066 0.000 0.991 32 G CA 0.088 45.212 45.100 0.040 0.000 0.653 32 G HN 0.249 nan 8.290 nan 0.000 0.518 33 N N 0.938 119.686 118.700 0.080 0.000 2.058 33 N HA -0.087 4.653 4.740 0.000 0.000 0.191 33 N C 1.445 177.065 175.510 0.184 0.000 1.037 33 N CA 1.682 54.802 53.050 0.117 0.000 0.848 33 N CB -0.234 38.313 38.487 0.100 0.000 1.021 33 N HN 0.392 nan 8.380 nan 0.000 0.422 34 D N 0.284 120.789 120.400 0.176 0.000 2.178 34 D HA -0.059 4.582 4.640 0.000 0.000 0.202 34 D C 1.806 178.216 176.300 0.184 0.000 0.974 34 D CA 0.982 55.103 54.000 0.201 0.000 0.841 34 D CB -0.488 40.397 40.800 0.142 0.000 0.953 34 D HN 0.310 nan 8.370 nan 0.000 0.478 35 T N 0.547 115.166 114.554 0.109 0.000 2.708 35 T HA -0.112 4.239 4.350 0.000 0.000 0.266 35 T C 2.104 176.833 174.700 0.048 0.000 1.037 35 T CA 1.514 63.647 62.100 0.055 0.000 1.146 35 T CB -0.366 68.516 68.868 0.023 0.000 0.865 35 T HN 0.185 nan 8.240 nan 0.000 0.435 36 A N 1.428 124.296 122.820 0.081 0.000 1.902 36 A HA -0.012 4.308 4.320 0.000 0.000 0.217 36 A C 2.038 179.685 177.584 0.104 0.000 1.181 36 A CA 1.475 53.558 52.037 0.076 0.000 0.623 36 A CB -1.057 17.996 19.000 0.089 0.000 0.818 36 A HN 0.459 nan 8.150 nan 0.000 0.443 37 F N 0.704 120.667 119.950 0.022 0.000 2.095 37 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 37 F C 1.855 177.644 175.800 -0.019 0.000 1.104 37 F CA 1.892 59.901 58.000 0.016 0.000 1.232 37 F CB -0.446 38.556 39.000 0.002 0.000 0.987 37 F HN 0.143 nan 8.300 nan 0.000 0.475 38 L N -0.036 121.031 121.223 -0.260 0.000 2.083 38 L HA -0.173 4.167 4.340 0.000 0.000 0.209 38 L C 2.813 179.551 176.870 -0.220 0.000 1.083 38 L CA 1.126 55.771 54.840 -0.325 0.000 0.752 38 L CB -1.142 40.846 42.059 -0.119 0.000 0.899 38 L HN 0.292 nan 8.230 nan 0.000 0.433 39 A N 0.005 122.749 122.820 -0.127 0.000 1.933 39 A HA -0.215 4.105 4.320 0.000 0.000 0.218 39 A C 2.521 180.046 177.584 -0.098 0.000 1.175 39 A CA 1.972 53.951 52.037 -0.096 0.000 0.628 39 A CB -0.628 18.336 19.000 -0.061 0.000 0.814 39 A HN 0.526 nan 8.150 nan 0.000 0.444 40 S N -0.225 115.413 115.700 -0.103 0.000 2.406 40 S HA 0.010 4.480 4.470 0.000 0.000 0.228 40 S C 1.811 176.344 174.600 -0.111 0.000 1.020 40 S CA 1.180 59.334 58.200 -0.078 0.000 0.965 40 S CB -0.582 62.600 63.200 -0.029 0.000 0.798 40 S HN 0.444 nan 8.310 nan 0.000 0.488 41 L N 0.545 121.645 121.223 -0.204 0.000 2.217 41 L HA 0.127 4.467 4.340 0.000 0.000 0.211 41 L C 2.539 179.337 176.870 -0.120 0.000 1.107 41 L CA 0.644 55.368 54.840 -0.192 0.000 0.783 41 L CB -0.292 41.570 42.059 -0.328 0.000 0.919 41 L HN 0.300 nan 8.230 nan 0.000 0.442 42 V N -0.782 119.063 119.914 -0.115 0.000 3.174 42 V HA 0.252 4.372 4.120 0.000 0.000 0.254 42 V C 1.192 177.252 176.094 -0.057 0.000 1.120 42 V CA 0.850 63.103 62.300 -0.078 0.000 1.114 42 V CB -0.060 31.715 31.823 -0.081 0.000 0.756 42 V HN 0.652 nan 8.190 nan 0.000 0.467 43 G N 0.097 108.862 108.800 -0.058 0.000 2.693 43 G HA2 -0.310 3.650 3.960 0.000 0.000 0.226 43 G HA3 -0.310 3.650 3.960 0.000 0.000 0.226 43 G C 0.575 175.450 174.900 -0.042 0.000 1.354 43 G CA 0.396 45.471 45.100 -0.043 0.000 0.873 43 G HN 0.322 nan 8.290 nan 0.000 0.562 44 E N -0.217 119.963 120.200 -0.033 0.000 2.106 44 E HA -0.087 4.263 4.350 0.000 0.000 0.192 44 E C 1.766 178.346 176.600 -0.034 0.000 0.984 44 E CA 1.187 57.568 56.400 -0.032 0.000 0.806 44 E CB -0.137 29.548 29.700 -0.024 0.000 0.750 44 E HN 0.421 nan 8.360 nan 0.000 0.458 45 N N 0.205 118.888 118.700 -0.028 0.000 2.322 45 N HA 0.061 4.801 4.740 0.000 0.000 0.194 45 N C 0.267 175.760 175.510 -0.027 0.000 1.126 45 N CA 0.337 53.373 53.050 -0.024 0.000 0.845 45 N CB 0.956 39.434 38.487 -0.015 0.000 0.976 45 N HN 0.047 nan 8.380 nan 0.000 0.475 46 G N 0.385 109.163 108.800 -0.038 0.000 2.511 46 G HA2 0.526 4.486 3.960 0.000 0.000 0.316 46 G HA3 0.526 4.486 3.960 0.000 0.000 0.316 46 G C -0.500 174.357 174.900 -0.072 0.000 1.210 46 G CA -0.246 44.829 45.100 -0.042 0.000 0.969 46 G HN 0.107 nan 8.290 nan 0.000 0.492 47 R N -0.979 119.472 120.500 -0.082 0.000 2.574 47 R HA 0.541 4.881 4.340 0.000 0.000 0.288 47 R C -1.612 174.580 176.300 -0.181 0.000 1.004 47 R CA -0.506 55.489 56.100 -0.174 0.000 0.895 47 R CB 1.799 31.979 30.300 -0.200 0.000 1.191 47 R HN 0.379 nan 8.270 nan 0.000 0.444 48 V N 5.407 125.164 119.914 -0.261 0.000 2.409 48 V HA 0.531 4.651 4.120 0.000 0.000 0.291 48 V C -0.754 175.144 176.094 -0.326 0.000 1.020 48 V CA -0.589 61.601 62.300 -0.184 0.000 0.848 48 V CB 1.254 33.004 31.823 -0.121 0.000 0.990 48 V HN 0.596 nan 8.190 nan 0.000 0.430 49 F N 2.680 122.599 119.950 -0.051 0.000 2.410 49 F HA 0.720 5.247 4.527 0.001 0.000 0.349 49 F C 0.946 176.641 175.800 -0.174 0.000 1.117 49 F CA -0.214 57.702 58.000 -0.139 0.000 1.104 49 F CB 1.736 40.710 39.000 -0.043 0.000 1.122 49 F HN 0.566 nan 8.300 nan 0.000 0.483 50 G N 3.157 111.843 108.800 -0.189 0.000 2.452 50 G HA2 0.676 4.636 3.960 0.000 0.000 0.324 50 G HA3 0.676 4.636 3.960 0.000 0.000 0.324 50 G C -1.793 172.862 174.900 -0.408 0.000 1.214 50 G CA -0.439 44.563 45.100 -0.164 0.000 0.947 50 G HN 0.389 nan 8.290 nan 0.000 0.478 51 F N 0.674 120.603 119.950 -0.035 0.000 2.556 51 F HA 0.576 5.103 4.527 0.000 0.000 0.314 51 F C -0.111 175.651 175.800 -0.063 0.000 1.106 51 F CA -0.648 57.312 58.000 -0.066 0.000 0.911 51 F CB 3.042 42.011 39.000 -0.051 0.000 1.190 51 F HN 0.313 nan 8.300 nan 0.000 0.448 52 D N 1.710 122.164 120.400 0.091 0.000 2.622 52 D HA 0.328 4.968 4.640 0.000 0.000 0.255 52 D C -0.039 176.264 176.300 0.005 0.000 1.246 52 D CA -0.338 53.680 54.000 0.029 0.000 0.795 52 D CB 2.260 43.069 40.800 0.015 0.000 1.369 52 D HN 0.565 nan 8.370 nan 0.000 0.425 53 I N -1.546 119.012 120.570 -0.019 0.000 3.956 53 I HA 0.279 4.449 4.170 0.000 0.000 0.333 53 I C 0.205 176.319 176.117 -0.005 0.000 1.302 53 I CA -0.090 61.201 61.300 -0.016 0.000 1.122 53 I CB 0.299 38.278 38.000 -0.035 0.000 1.013 53 I HN 0.002 nan 8.210 nan 0.000 0.405 54 Q N 1.673 121.472 119.800 -0.003 0.000 2.274 54 Q HA 0.232 4.572 4.340 0.000 0.000 0.260 54 Q C -0.182 175.817 176.000 -0.001 0.000 0.974 54 Q CA -0.660 55.144 55.803 0.001 0.000 0.876 54 Q CB 2.368 31.110 28.738 0.007 0.000 1.297 54 Q HN 0.159 nan 8.270 nan 0.000 0.446 55 D N 1.444 121.843 120.400 -0.001 0.000 2.178 55 D HA -0.142 4.498 4.640 0.000 0.000 0.202 55 D C 1.430 177.728 176.300 -0.003 0.000 0.974 55 D CA 1.213 55.211 54.000 -0.003 0.000 0.841 55 D CB 0.341 41.140 40.800 -0.002 0.000 0.953 55 D HN 0.470 nan 8.370 nan 0.000 0.478 56 K N 0.878 121.278 120.400 0.001 0.000 2.097 56 K HA -0.089 4.231 4.320 0.000 0.000 0.206 56 K C 1.966 178.568 176.600 0.003 0.000 1.049 56 K CA 1.158 57.447 56.287 0.003 0.000 0.933 56 K CB 0.072 32.576 32.500 0.007 0.000 0.717 56 K HN -0.027 nan 8.250 nan 0.000 0.442 57 A N 1.235 124.058 122.820 0.004 0.000 1.929 57 A HA -0.065 4.255 4.320 0.000 0.000 0.216 57 A C 1.972 179.554 177.584 -0.003 0.000 1.176 57 A CA 0.860 52.900 52.037 0.005 0.000 0.628 57 A CB -0.312 18.694 19.000 0.009 0.000 0.816 57 A HN 0.251 nan 8.150 nan 0.000 0.444 58 I N 0.036 120.599 120.570 -0.011 0.000 2.315 58 I HA -0.209 3.961 4.170 0.000 0.000 0.248 58 I C 2.870 178.975 176.117 -0.021 0.000 1.117 58 I CA 1.459 62.744 61.300 -0.024 0.000 1.404 58 I CB -1.495 36.486 38.000 -0.032 0.000 1.071 58 I HN 0.363 nan 8.210 nan 0.000 0.419 59 A N 1.104 123.916 122.820 -0.013 0.000 1.898 59 A HA -0.178 4.142 4.320 0.000 0.000 0.216 59 A C 2.064 179.643 177.584 -0.008 0.000 1.181 59 A CA 1.579 53.609 52.037 -0.011 0.000 0.620 59 A CB -0.607 18.388 19.000 -0.007 0.000 0.819 59 A HN 0.379 nan 8.150 nan 0.000 0.442 60 N N -0.129 118.569 118.700 -0.003 0.000 2.188 60 N HA -0.086 4.654 4.740 0.000 0.000 0.184 60 N C 1.657 177.168 175.510 0.001 0.000 1.018 60 N CA 1.878 54.929 53.050 0.001 0.000 0.858 60 N CB -0.747 37.743 38.487 0.006 0.000 0.989 60 N HN 0.483 nan 8.380 nan 0.000 0.426 61 T N 0.009 114.562 114.554 -0.003 0.000 2.821 61 T HA -0.052 4.298 4.350 0.000 0.000 0.267 61 T C 1.832 176.524 174.700 -0.014 0.000 1.046 61 T CA 1.458 63.555 62.100 -0.005 0.000 1.139 61 T CB -0.463 68.399 68.868 -0.011 0.000 0.871 61 T HN 0.300 nan 8.240 nan 0.000 0.454 62 T N 1.847 116.389 114.554 -0.020 0.000 2.746 62 T HA -0.082 4.268 4.350 0.000 0.000 0.267 62 T C 1.936 176.627 174.700 -0.016 0.000 1.039 62 T CA 1.164 63.249 62.100 -0.024 0.000 1.142 62 T CB -0.132 68.721 68.868 -0.026 0.000 0.866 62 T HN 0.383 nan 8.240 nan 0.000 0.444 63 K N 1.058 121.452 120.400 -0.010 0.000 2.026 63 K HA -0.111 4.209 4.320 0.000 0.000 0.208 63 K C 2.425 179.024 176.600 -0.002 0.000 1.048 63 K CA 1.048 57.332 56.287 -0.006 0.000 0.929 63 K CB -0.027 32.472 32.500 -0.003 0.000 0.713 63 K HN 0.044 nan 8.250 nan 0.000 0.439 64 K N 0.796 121.196 120.400 0.001 0.000 2.020 64 K HA -0.166 4.154 4.320 0.000 0.000 0.212 64 K C 2.198 178.801 176.600 0.005 0.000 1.050 64 K CA 1.623 57.915 56.287 0.008 0.000 0.929 64 K CB -0.362 32.147 32.500 0.015 0.000 0.714 64 K HN 0.227 nan 8.250 nan 0.000 0.443 65 L N 0.416 121.638 121.223 -0.003 0.000 2.141 65 L HA -0.141 4.199 4.340 0.000 0.000 0.209 65 L C 2.373 179.236 176.870 -0.012 0.000 1.094 65 L CA 1.173 56.008 54.840 -0.009 0.000 0.763 65 L CB -0.520 41.526 42.059 -0.022 0.000 0.908 65 L HN 0.184 nan 8.230 nan 0.000 0.437 66 T N -1.456 113.090 114.554 -0.013 0.000 2.857 66 T HA -0.140 4.210 4.350 0.000 0.000 0.266 66 T C 1.388 176.084 174.700 -0.007 0.000 1.048 66 T CA 1.161 63.254 62.100 -0.013 0.000 1.139 66 T CB -0.211 68.649 68.868 -0.013 0.000 0.874 66 T HN 0.245 nan 8.240 nan 0.000 0.455 67 D N 1.292 121.690 120.400 -0.003 0.000 2.178 67 D HA -0.003 4.637 4.640 0.000 0.000 0.201 67 D C 1.559 177.860 176.300 0.003 0.000 0.980 67 D CA 0.800 54.800 54.000 0.001 0.000 0.842 67 D CB -0.147 40.655 40.800 0.004 0.000 0.948 67 D HN 0.364 nan 8.370 nan 0.000 0.472 68 L N -0.493 120.732 121.223 0.003 0.000 2.667 68 L HA 0.184 4.524 4.340 0.000 0.000 0.232 68 L C 0.231 177.101 176.870 -0.000 0.000 1.138 68 L CA -0.251 54.593 54.840 0.006 0.000 0.921 68 L CB -0.183 41.885 42.059 0.014 0.000 1.180 68 L HN -0.105 nan 8.230 nan 0.000 0.487 69 N N 0.799 119.496 118.700 -0.006 0.000 2.783 69 N HA -0.200 4.540 4.740 0.000 0.000 0.247 69 N C 0.037 175.537 175.510 -0.016 0.000 1.089 69 N CA 0.595 53.639 53.050 -0.011 0.000 0.690 69 N CB -1.156 37.326 38.487 -0.008 0.000 0.991 69 N HN 0.364 nan 8.380 nan 0.000 0.552 70 L N -0.954 120.257 121.223 -0.020 0.000 3.217 70 L HA 0.346 4.686 4.340 0.000 0.000 0.288 70 L C 1.596 178.441 176.870 -0.042 0.000 1.202 70 L CA -0.309 54.513 54.840 -0.029 0.000 1.027 70 L CB 0.169 42.215 42.059 -0.022 0.000 1.427 70 L HN 0.183 nan 8.230 nan 0.000 0.600 71 I N 0.916 121.462 120.570 -0.039 0.000 2.830 71 I HA -0.192 3.978 4.170 0.000 0.000 0.263 71 I C 1.489 177.569 176.117 -0.063 0.000 1.230 71 I CA 1.538 62.808 61.300 -0.050 0.000 1.480 71 I CB -0.029 37.947 38.000 -0.040 0.000 1.095 71 I HN 0.237 nan 8.210 nan 0.000 0.455 72 D N 0.304 120.671 120.400 -0.056 0.000 2.104 72 D HA -0.176 4.465 4.640 0.000 0.000 0.194 72 D C 1.591 177.843 176.300 -0.080 0.000 0.994 72 D CA 1.047 55.012 54.000 -0.058 0.000 0.830 72 D CB -0.211 40.562 40.800 -0.046 0.000 0.959 72 D HN 0.117 nan 8.370 nan 0.000 0.452 73 R N 0.297 120.743 120.500 -0.090 0.000 2.388 73 R HA 0.266 4.607 4.340 0.000 0.000 0.247 73 R C -0.675 175.523 176.300 -0.171 0.000 0.931 73 R CA -0.224 55.804 56.100 -0.120 0.000 1.082 73 R CB 0.115 30.354 30.300 -0.101 0.000 1.135 73 R HN 0.139 nan 8.270 nan 0.000 0.525 74 V N 1.199 121.016 119.914 -0.162 0.000 2.398 74 V HA 0.316 4.436 4.120 0.000 0.000 0.286 74 V C 0.140 176.098 176.094 -0.226 0.000 1.026 74 V CA -0.582 61.600 62.300 -0.198 0.000 0.868 74 V CB 1.971 33.714 31.823 -0.134 0.000 0.982 74 V HN 0.002 nan 8.190 nan 0.000 0.443 75 T N 6.797 121.151 114.554 -0.332 0.000 2.781 75 T HA 0.530 4.880 4.350 0.000 0.000 0.305 75 T C -0.196 174.359 174.700 -0.241 0.000 1.001 75 T CA -0.200 61.733 62.100 -0.278 0.000 0.950 75 T CB 0.248 68.905 68.868 -0.351 0.000 0.955 75 T HN 0.344 nan 8.240 nan 0.000 0.471 76 L N 4.588 125.693 121.223 -0.196 0.000 2.276 76 L HA 0.564 4.904 4.340 0.000 0.000 0.286 76 L C -0.273 176.444 176.870 -0.255 0.000 1.061 76 L CA -0.666 54.043 54.840 -0.217 0.000 0.807 76 L CB 0.889 42.863 42.059 -0.141 0.000 1.177 76 L HN 0.523 nan 8.230 nan 0.000 0.429 77 I N 4.110 124.439 120.570 -0.402 0.000 2.418 77 I HA 0.219 4.389 4.170 0.000 0.000 0.287 77 I C 0.170 176.126 176.117 -0.269 0.000 1.008 77 I CA -0.433 60.596 61.300 -0.452 0.000 1.104 77 I CB 1.840 39.280 38.000 -0.933 0.000 1.264 77 I HN 0.467 nan 8.210 nan 0.000 0.438 78 K N 5.353 125.669 120.400 -0.140 0.000 2.307 78 K HA 0.212 4.532 4.320 0.000 0.000 0.240 78 K C -1.186 175.414 176.600 0.001 0.000 1.214 78 K CA 0.153 56.410 56.287 -0.050 0.000 1.149 78 K CB -0.042 32.443 32.500 -0.026 0.000 1.668 78 K HN 0.531 nan 8.250 nan 0.000 0.314 79 D N 0.284 120.710 120.400 0.044 0.000 2.599 79 D HA 0.335 4.975 4.640 0.000 0.000 0.252 79 D C -0.662 175.717 176.300 0.130 0.000 1.232 79 D CA -0.351 53.719 54.000 0.117 0.000 0.819 79 D CB 1.632 42.554 40.800 0.204 0.000 1.401 79 D HN 0.354 nan 8.370 nan 0.000 0.429 80 G N -0.203 108.627 108.800 0.050 0.000 2.491 80 G HA2 0.110 4.070 3.960 0.000 0.000 0.242 80 G HA3 0.110 4.070 3.960 0.000 0.000 0.242 80 G C 1.130 175.959 174.900 -0.119 0.000 1.266 80 G CA 0.025 45.075 45.100 -0.083 0.000 0.844 80 G HN 0.686 nan 8.290 nan 0.000 0.571 81 H N 0.258 119.233 119.070 -0.158 0.000 2.491 81 H HA -0.144 4.412 4.556 0.000 0.000 0.290 81 H C 2.008 177.165 175.328 -0.285 0.000 1.050 81 H CA 0.997 56.782 56.048 -0.437 0.000 1.309 81 H CB 0.084 29.689 29.762 -0.261 0.000 1.392 81 H HN 0.633 nan 8.280 nan 0.000 0.554 82 Q N 1.777 121.679 119.800 0.169 0.000 2.368 82 Q HA -0.123 4.217 4.340 0.000 0.000 0.210 82 Q C 0.293 176.293 176.000 -0.000 0.000 0.982 82 Q CA 0.964 56.807 55.803 0.068 0.000 0.884 82 Q CB -0.339 28.442 28.738 0.072 0.000 0.933 82 Q HN 0.507 nan 8.270 nan 0.000 0.460 83 N N 0.923 119.619 118.700 -0.007 0.000 2.273 83 N HA 0.123 4.863 4.740 0.000 0.000 0.231 83 N C 1.388 176.962 175.510 0.106 0.000 1.134 83 N CA 0.332 53.420 53.050 0.063 0.000 0.856 83 N CB 0.192 38.781 38.487 0.170 0.000 1.068 83 N HN 0.515 nan 8.380 nan 0.000 0.510 84 M N -0.191 119.341 119.600 -0.113 0.000 2.358 84 M HA -0.079 4.401 4.480 0.000 0.000 0.264 84 M C 0.997 177.343 176.300 0.077 0.000 1.064 84 M CA 1.492 56.699 55.300 -0.155 0.000 1.093 84 M CB -0.232 32.058 32.600 -0.518 0.000 1.401 84 M HN -0.171 nan 8.290 nan 0.000 0.440 85 D N 0.974 121.384 120.400 0.018 0.000 2.312 85 D HA -0.140 4.500 4.640 0.000 0.000 0.211 85 D C 1.336 177.616 176.300 -0.033 0.000 0.964 85 D CA 1.021 55.019 54.000 -0.005 0.000 0.877 85 D CB -0.527 40.265 40.800 -0.013 0.000 0.924 85 D HN 0.533 nan 8.370 nan 0.000 0.515 86 K N -0.846 119.513 120.400 -0.068 0.000 2.365 86 K HA -0.051 4.269 4.320 0.000 0.000 0.199 86 K C 0.884 177.241 176.600 -0.405 0.000 1.045 86 K CA 0.733 56.847 56.287 -0.288 0.000 0.962 86 K CB 0.015 32.224 32.500 -0.484 0.000 0.759 86 K HN 0.281 nan 8.250 nan 0.000 0.469 87 Y N -0.538 119.760 120.300 -0.004 0.000 2.430 87 Y HA 0.298 4.848 4.550 0.000 0.000 0.254 87 Y C 0.497 176.261 175.900 -0.227 0.000 1.088 87 Y CA -0.483 57.592 58.100 -0.041 0.000 1.267 87 Y CB 0.862 39.348 38.460 0.044 0.000 1.204 87 Y HN -0.178 nan 8.280 nan 0.000 0.515 88 I N 1.381 121.877 120.570 -0.123 0.000 2.465 88 I HA 0.228 4.398 4.170 0.000 0.000 0.291 88 I C -0.334 175.730 176.117 -0.089 0.000 1.014 88 I CA -0.436 60.703 61.300 -0.269 0.000 1.093 88 I CB 1.812 39.578 38.000 -0.390 0.000 1.267 88 I HN 0.059 nan 8.210 nan 0.000 0.431 89 D N 2.731 123.108 120.400 -0.038 0.000 2.502 89 D HA 0.039 4.679 4.640 0.000 0.000 0.232 89 D C 0.503 176.817 176.300 0.024 0.000 1.137 89 D CA 0.027 54.028 54.000 0.001 0.000 0.827 89 D CB -0.104 40.702 40.800 0.010 0.000 1.141 89 D HN 0.494 nan 8.370 nan 0.000 0.517 90 C N 0.610 119.935 119.300 0.042 0.000 2.443 90 C HA 0.784 5.244 4.460 0.000 0.000 0.369 90 C C -2.365 172.662 174.990 0.061 0.000 1.241 90 C CA -1.691 57.364 59.018 0.062 0.000 2.413 90 C CB 0.966 28.763 27.740 0.095 0.000 2.451 90 C HN -0.032 nan 8.230 nan 0.000 0.595 91 P HA 0.322 nan 4.420 nan 0.000 0.271 91 P C -0.071 177.280 177.300 0.084 0.000 1.220 91 P CA 0.061 63.201 63.100 0.066 0.000 0.768 91 P CB 0.488 32.222 31.700 0.057 0.000 0.848 92 V N 0.877 120.844 119.914 0.089 0.000 2.713 92 V HA 0.481 4.601 4.120 0.000 0.000 0.307 92 V C 1.187 177.339 176.094 0.097 0.000 1.052 92 V CA -0.515 61.847 62.300 0.104 0.000 0.967 92 V CB 1.969 33.860 31.823 0.115 0.000 1.019 92 V HN 0.227 nan 8.190 nan 0.000 0.459 93 K N 2.613 123.072 120.400 0.098 0.000 2.137 93 K HA 0.552 4.872 4.320 0.000 0.000 0.202 93 K C 0.517 177.172 176.600 0.092 0.000 1.052 93 K CA 1.281 57.630 56.287 0.103 0.000 0.961 93 K CB 0.109 32.672 32.500 0.105 0.000 0.741 93 K HN 1.223 nan 8.250 nan 0.000 0.452 94 A N -0.501 122.366 122.820 0.078 0.000 2.594 94 A HA 0.648 4.968 4.320 0.000 0.000 0.295 94 A C -1.626 175.993 177.584 0.057 0.000 1.071 94 A CA -0.759 51.310 52.037 0.054 0.000 0.685 94 A CB 1.855 20.889 19.000 0.056 0.000 1.285 94 A HN -0.112 nan 8.150 nan 0.000 0.405 95 V N 1.677 121.619 119.914 0.047 0.000 2.686 95 V HA 0.558 4.678 4.120 0.000 0.000 0.306 95 V C -0.410 175.691 176.094 0.012 0.000 1.065 95 V CA -0.274 62.036 62.300 0.016 0.000 0.894 95 V CB 1.748 33.593 31.823 0.036 0.000 1.004 95 V HN 0.910 nan 8.190 nan 0.000 0.424 96 M N 4.731 124.291 119.600 -0.065 0.000 2.227 96 M HA 0.605 5.085 4.480 0.000 0.000 0.335 96 M C -1.477 174.724 176.300 -0.165 0.000 1.053 96 M CA -0.083 55.209 55.300 -0.012 0.000 0.973 96 M CB 1.662 34.288 32.600 0.043 0.000 1.623 96 M HN 0.485 nan 8.290 nan 0.000 0.434 97 F N 1.968 121.937 119.950 0.032 0.000 2.458 97 F HA 0.419 4.946 4.527 0.000 0.000 0.336 97 F C 0.388 176.230 175.800 0.071 0.000 1.114 97 F CA -0.618 57.399 58.000 0.027 0.000 0.987 97 F CB 1.309 40.283 39.000 -0.042 0.000 1.130 97 F HN 0.503 nan 8.300 nan 0.000 0.458 98 N N 5.082 123.939 118.700 0.263 0.000 2.573 98 N HA 0.350 5.090 4.740 0.000 0.000 0.262 98 N C -1.564 174.090 175.510 0.240 0.000 1.029 98 N CA -0.227 52.975 53.050 0.254 0.000 0.882 98 N CB 1.055 39.663 38.487 0.201 0.000 1.204 98 N HN 0.567 nan 8.380 nan 0.000 0.519 99 L N 2.696 124.082 121.223 0.272 0.000 2.276 99 L HA 0.669 5.009 4.340 0.000 0.000 0.286 99 L C 1.155 178.104 176.870 0.133 0.000 1.061 99 L CA -0.290 54.669 54.840 0.198 0.000 0.807 99 L CB 1.254 43.404 42.059 0.152 0.000 1.177 99 L HN 0.686 nan 8.230 nan 0.000 0.429 100 G N 2.136 110.943 108.800 0.012 0.000 2.334 100 G HA2 0.011 3.971 3.960 0.000 0.000 0.249 100 G HA3 0.011 3.971 3.960 0.000 0.000 0.249 100 G C -1.614 173.194 174.900 -0.153 0.000 1.327 100 G CA -0.582 44.415 45.100 -0.171 0.000 0.979 100 G HN 0.531 nan 8.290 nan 0.000 0.471 101 Y N -0.831 119.384 120.300 -0.141 0.000 2.519 101 Y HA 0.827 5.377 4.550 -0.000 0.000 0.324 101 Y C 0.409 176.209 175.900 -0.167 0.000 1.214 101 Y CA -1.553 56.458 58.100 -0.149 0.000 1.260 101 Y CB 1.089 39.422 38.460 -0.212 0.000 1.311 101 Y HN 0.618 nan 8.280 nan 0.000 0.505 102 L N 4.816 126.129 121.223 0.150 0.000 2.477 102 L HA 0.331 4.671 4.340 0.000 0.000 0.272 102 L C -2.477 174.467 176.870 0.124 0.000 1.157 102 L CA -2.242 52.646 54.840 0.081 0.000 0.889 102 L CB -0.130 41.965 42.059 0.061 0.000 1.158 102 L HN 0.488 nan 8.230 nan 0.000 0.473 103 P HA 0.074 nan 4.420 nan 0.000 0.271 103 P C -0.083 177.262 177.300 0.075 0.000 1.220 103 P CA 0.133 63.273 63.100 0.066 0.000 0.768 103 P CB 0.769 32.465 31.700 -0.006 0.000 0.848 104 S N 0.235 116.000 115.700 0.108 0.000 3.635 104 S HA -0.106 4.364 4.470 0.000 0.000 0.328 104 S C 0.664 175.305 174.600 0.069 0.000 1.135 104 S CA 1.146 59.394 58.200 0.079 0.000 0.942 104 S CB -1.871 61.356 63.200 0.045 0.000 0.930 104 S HN 1.031 nan 8.310 nan 0.000 0.512 105 G N 0.046 108.906 108.800 0.100 0.000 3.021 105 G HA2 0.578 4.538 3.960 0.000 0.000 0.290 105 G HA3 0.578 4.538 3.960 0.000 0.000 0.290 105 G C -1.605 173.351 174.900 0.093 0.000 1.291 105 G CA -0.536 44.608 45.100 0.073 0.000 0.834 105 G HN 0.150 nan 8.290 nan 0.000 0.564 106 D N -0.234 120.196 120.400 0.050 0.000 2.363 106 D HA 0.100 4.740 4.640 0.000 0.000 0.263 106 D C 1.175 177.479 176.300 0.006 0.000 1.258 106 D CA 0.120 54.136 54.000 0.027 0.000 0.907 106 D CB 0.192 41.000 40.800 0.013 0.000 1.107 106 D HN 0.469 nan 8.370 nan 0.000 0.495 107 H N 1.363 120.265 119.070 -0.279 0.000 2.495 107 H HA -0.086 4.470 4.556 -0.000 0.000 0.287 107 H C 1.823 176.980 175.328 -0.285 0.000 1.033 107 H CA 0.983 56.686 56.048 -0.575 0.000 1.307 107 H CB 0.636 29.995 29.762 -0.673 0.000 1.401 107 H HN 0.377 nan 8.280 nan 0.000 0.555 108 S N 0.507 116.194 115.700 -0.023 0.000 2.501 108 S HA 0.048 4.518 4.470 0.000 0.000 0.220 108 S C 0.865 175.485 174.600 0.033 0.000 0.997 108 S CA -0.128 58.078 58.200 0.009 0.000 0.919 108 S CB -0.183 63.019 63.200 0.003 0.000 0.778 108 S HN 0.148 nan 8.310 nan 0.000 0.523 109 I N 3.666 124.257 120.570 0.035 0.000 2.269 109 I HA 0.324 4.494 4.170 0.000 0.000 0.293 109 I C 0.054 176.219 176.117 0.079 0.000 1.106 109 I CA -0.290 61.037 61.300 0.046 0.000 1.248 109 I CB 0.433 38.451 38.000 0.031 0.000 1.444 109 I HN 0.310 nan 8.210 nan 0.000 0.497 110 S N 2.266 118.016 115.700 0.083 0.000 2.661 110 S HA 0.571 5.041 4.470 0.000 0.000 0.285 110 S C -0.071 174.573 174.600 0.074 0.000 1.138 110 S CA -0.908 57.350 58.200 0.098 0.000 0.855 110 S CB 1.542 64.826 63.200 0.140 0.000 1.136 110 S HN 0.536 nan 8.310 nan 0.000 0.484 111 T N 0.137 114.742 114.554 0.085 0.000 2.940 111 T HA 0.388 4.738 4.350 0.000 0.000 0.309 111 T C -0.118 174.632 174.700 0.085 0.000 1.056 111 T CA -0.346 61.821 62.100 0.113 0.000 1.137 111 T CB -0.198 68.776 68.868 0.177 0.000 0.976 111 T HN 0.700 nan 8.240 nan 0.000 0.547 112 R N 3.417 123.966 120.500 0.080 0.000 2.589 112 R HA 0.355 4.695 4.340 0.000 0.000 0.293 112 R C -1.787 174.528 176.300 0.026 0.000 0.963 112 R CA -2.412 53.716 56.100 0.047 0.000 0.905 112 R CB 1.433 31.753 30.300 0.034 0.000 1.144 112 R HN 0.364 nan 8.270 nan 0.000 0.459 113 P HA -0.221 nan 4.420 nan 0.000 0.215 113 P C 0.264 177.517 177.300 -0.079 0.000 1.157 113 P CA 1.443 64.520 63.100 -0.038 0.000 0.874 113 P CB 0.330 32.016 31.700 -0.024 0.000 0.790 114 E N -0.588 119.577 120.200 -0.059 0.000 2.049 114 E HA -0.189 4.161 4.350 0.000 0.000 0.198 114 E C 2.023 178.570 176.600 -0.089 0.000 1.007 114 E CA 2.301 58.654 56.400 -0.079 0.000 0.809 114 E CB -1.691 27.982 29.700 -0.045 0.000 0.749 114 E HN 0.410 nan 8.360 nan 0.000 0.450 115 T N -2.204 112.333 114.554 -0.027 0.000 2.942 115 T HA -0.023 4.327 4.350 0.000 0.000 0.265 115 T C 1.995 176.713 174.700 0.031 0.000 1.062 115 T CA 1.276 63.391 62.100 0.025 0.000 1.139 115 T CB -0.567 68.350 68.868 0.081 0.000 0.883 115 T HN 0.027 nan 8.240 nan 0.000 0.468 116 T N 2.380 116.925 114.554 -0.015 0.000 2.708 116 T HA 0.102 4.452 4.350 0.000 0.000 0.266 116 T C 1.912 176.403 174.700 -0.347 0.000 1.037 116 T CA 1.218 63.212 62.100 -0.176 0.000 1.146 116 T CB -0.469 68.309 68.868 -0.150 0.000 0.865 116 T HN 0.342 nan 8.240 nan 0.000 0.435 117 I N 0.981 121.332 120.570 -0.365 0.000 2.208 117 I HA -0.242 3.928 4.170 0.000 0.000 0.245 117 I C 2.910 178.690 176.117 -0.561 0.000 1.097 117 I CA 1.401 62.314 61.300 -0.644 0.000 1.363 117 I CB -0.396 37.153 38.000 -0.752 0.000 1.051 117 I HN 0.298 nan 8.210 nan 0.000 0.413 118 Q N 0.345 119.948 119.800 -0.329 0.000 2.030 118 Q HA -0.257 4.084 4.340 0.000 0.000 0.204 118 Q C 2.477 178.389 176.000 -0.146 0.000 0.986 118 Q CA 2.031 57.712 55.803 -0.202 0.000 0.843 118 Q CB -0.323 28.352 28.738 -0.106 0.000 0.904 118 Q HN 0.616 nan 8.270 nan 0.000 0.420 119 A N 0.671 123.421 122.820 -0.117 0.000 1.933 119 A HA -0.167 4.153 4.320 0.000 0.000 0.218 119 A C 2.065 179.626 177.584 -0.039 0.000 1.175 119 A CA 1.113 53.124 52.037 -0.043 0.000 0.628 119 A CB -0.673 18.307 19.000 -0.033 0.000 0.814 119 A HN 0.304 nan 8.150 nan 0.000 0.444 120 L N -0.178 120.892 121.223 -0.255 0.000 2.046 120 L HA -0.184 4.156 4.340 0.000 0.000 0.208 120 L C 2.871 179.692 176.870 -0.080 0.000 1.077 120 L CA 1.509 56.201 54.840 -0.248 0.000 0.747 120 L CB -0.416 41.452 42.059 -0.318 0.000 0.896 120 L HN 0.370 nan 8.230 nan 0.000 0.432 121 S N -0.450 115.204 115.700 -0.078 0.000 2.368 121 S HA -0.141 4.329 4.470 0.000 0.000 0.225 121 S C 1.936 176.536 174.600 0.001 0.000 1.030 121 S CA 0.980 59.178 58.200 -0.003 0.000 0.999 121 S CB -0.153 63.034 63.200 -0.023 0.000 0.844 121 S HN 0.282 nan 8.310 nan 0.000 0.459 122 K N 2.117 122.510 120.400 -0.012 0.000 2.057 122 K HA 0.146 4.466 4.320 0.000 0.000 0.207 122 K C 2.366 178.985 176.600 0.032 0.000 1.049 122 K CA 1.341 57.631 56.287 0.006 0.000 0.931 122 K CB -1.063 31.428 32.500 -0.015 0.000 0.714 122 K HN 0.379 nan 8.250 nan 0.000 0.440 123 A N 1.147 123.998 122.820 0.052 0.000 1.902 123 A HA -0.114 4.206 4.320 0.000 0.000 0.217 123 A C 2.308 179.943 177.584 0.085 0.000 1.181 123 A CA 1.609 53.700 52.037 0.089 0.000 0.623 123 A CB -0.428 18.688 19.000 0.193 0.000 0.818 123 A HN 0.210 nan 8.150 nan 0.000 0.443 124 M N -1.313 118.310 119.600 0.038 0.000 2.159 124 M HA -0.158 4.322 4.480 0.000 0.000 0.263 124 M C 2.167 178.599 176.300 0.219 0.000 1.063 124 M CA 1.890 57.218 55.300 0.046 0.000 1.110 124 M CB -0.200 32.217 32.600 -0.304 0.000 1.374 124 M HN 0.519 nan 8.290 nan 0.000 0.411 125 E N 0.911 121.199 120.200 0.148 0.000 2.072 125 E HA -0.108 4.242 4.350 0.000 0.000 0.191 125 E C 1.711 178.387 176.600 0.127 0.000 0.985 125 E CA 1.264 57.758 56.400 0.157 0.000 0.801 125 E CB -0.294 29.472 29.700 0.110 0.000 0.750 125 E HN 0.466 nan 8.360 nan 0.000 0.452 126 L N 0.159 121.441 121.223 0.098 0.000 2.376 126 L HA 0.044 4.384 4.340 0.000 0.000 0.219 126 L C 0.747 177.672 176.870 0.092 0.000 1.133 126 L CA -0.049 54.839 54.840 0.079 0.000 0.816 126 L CB -0.116 41.976 42.059 0.055 0.000 0.933 126 L HN 0.141 nan 8.230 nan 0.000 0.449 127 L N 0.457 121.753 121.223 0.123 0.000 2.455 127 L HA 0.045 4.385 4.340 0.000 0.000 0.272 127 L C 0.260 177.189 176.870 0.098 0.000 1.174 127 L CA -0.002 54.913 54.840 0.125 0.000 0.869 127 L CB 1.347 43.514 42.059 0.180 0.000 1.130 127 L HN -0.156 nan 8.230 nan 0.000 0.474 128 V N 3.819 123.782 119.914 0.081 0.000 2.924 128 V HA 0.081 4.201 4.120 0.000 0.000 0.305 128 V C 0.610 176.732 176.094 0.047 0.000 1.073 128 V CA -0.520 61.816 62.300 0.059 0.000 1.098 128 V CB 1.752 33.613 31.823 0.063 0.000 1.000 128 V HN 0.944 nan 8.190 nan 0.000 0.484 129 T N 2.925 117.487 114.554 0.014 0.000 2.908 129 T HA 0.404 4.754 4.350 0.000 0.000 0.301 129 T C 1.116 175.843 174.700 0.045 0.000 1.019 129 T CA 0.236 62.331 62.100 -0.009 0.000 1.152 129 T CB 0.587 69.432 68.868 -0.039 0.000 0.966 129 T HN 2.120 nan 8.240 nan 0.000 0.540 130 G N 1.823 110.667 108.800 0.072 0.000 2.143 130 G HA2 -0.065 3.896 3.960 0.000 0.000 0.249 130 G HA3 -0.065 3.896 3.960 0.000 0.000 0.249 130 G C 0.381 175.454 174.900 0.290 0.000 0.981 130 G CA -0.120 45.089 45.100 0.180 0.000 0.665 130 G HN 1.280 nan 8.290 nan 0.000 0.528 131 G N -0.907 107.991 108.800 0.164 0.000 2.502 131 G HA2 0.710 4.670 3.960 0.000 0.000 0.305 131 G HA3 0.710 4.670 3.960 0.000 0.000 0.305 131 G C -0.508 174.356 174.900 -0.060 0.000 1.190 131 G CA -0.315 44.853 45.100 0.114 0.000 0.933 131 G HN 0.991 nan 8.290 nan 0.000 0.503 132 I N -0.566 119.893 120.570 -0.185 0.000 2.647 132 I HA 0.580 4.750 4.170 0.000 0.000 0.295 132 I C -1.019 175.024 176.117 -0.123 0.000 1.078 132 I CA -1.055 60.043 61.300 -0.337 0.000 1.048 132 I CB 2.101 39.570 38.000 -0.885 0.000 1.239 132 I HN 0.323 nan 8.210 nan 0.000 0.421 133 I N 5.660 126.182 120.570 -0.080 0.000 2.433 133 I HA 0.407 4.577 4.170 0.000 0.000 0.292 133 I C -0.322 175.781 176.117 -0.023 0.000 1.001 133 I CA -0.431 60.877 61.300 0.013 0.000 1.119 133 I CB 2.095 40.135 38.000 0.065 0.000 1.289 133 I HN 0.563 nan 8.210 nan 0.000 0.438 134 T N 3.171 117.749 114.554 0.040 0.000 2.824 134 T HA 0.727 5.077 4.350 0.000 0.000 0.280 134 T C -0.571 174.198 174.700 0.116 0.000 0.995 134 T CA -0.718 61.397 62.100 0.026 0.000 1.009 134 T CB 1.629 70.525 68.868 0.047 0.000 0.955 134 T HN 0.213 nan 8.240 nan 0.000 0.452 135 V N 3.548 123.493 119.914 0.052 0.000 2.380 135 V HA 0.367 4.487 4.120 0.000 0.000 0.286 135 V C -0.139 175.978 176.094 0.038 0.000 1.015 135 V CA -0.953 61.391 62.300 0.074 0.000 0.834 135 V CB 1.476 33.269 31.823 -0.049 0.000 1.009 135 V HN 0.905 nan 8.190 nan 0.000 0.428 136 V N 6.525 126.490 119.914 0.086 0.000 2.385 136 V HA 0.407 4.527 4.120 0.000 0.000 0.269 136 V C 0.106 176.206 176.094 0.009 0.000 1.043 136 V CA -0.122 62.188 62.300 0.017 0.000 0.906 136 V CB 1.162 33.014 31.823 0.048 0.000 0.995 136 V HN 0.679 nan 8.190 nan 0.000 0.467 137 I N 6.109 126.636 120.570 -0.071 0.000 2.312 137 I HA 0.389 4.559 4.170 0.000 0.000 0.290 137 I C -0.626 175.487 176.117 -0.007 0.000 1.008 137 I CA -0.360 60.939 61.300 -0.002 0.000 1.226 137 I CB 0.695 38.669 38.000 -0.045 0.000 1.371 137 I HN 0.481 nan 8.210 nan 0.000 0.468 138 Y N 6.556 126.919 120.300 0.104 0.000 2.352 138 Y HA 0.539 5.089 4.550 -0.000 0.000 0.326 138 Y C -0.090 175.901 175.900 0.153 0.000 1.166 138 Y CA -0.416 57.744 58.100 0.099 0.000 1.182 138 Y CB 1.271 39.675 38.460 -0.093 0.000 1.216 138 Y HN 0.490 nan 8.280 nan 0.000 0.474 139 Y N -1.037 119.260 120.300 -0.004 0.000 2.764 139 Y HA 0.812 5.362 4.550 0.000 0.000 0.331 139 Y C 0.102 175.817 175.900 -0.309 0.000 1.280 139 Y CA -1.769 56.227 58.100 -0.174 0.000 1.065 139 Y CB 0.456 38.843 38.460 -0.121 0.000 1.319 139 Y HN 0.912 nan 8.280 nan 0.000 0.453 140 G N 0.157 108.473 108.800 -0.806 0.000 2.698 140 G HA2 0.334 4.294 3.960 0.000 0.000 0.233 140 G HA3 0.334 4.294 3.960 0.000 0.000 0.233 140 G C 0.629 175.312 174.900 -0.361 0.000 1.352 140 G CA 1.174 45.784 45.100 -0.816 0.000 0.879 140 G HN 2.875 nan 8.290 nan 0.000 0.567 141 G N -1.015 107.687 108.800 -0.163 0.000 2.594 141 G HA2 -0.184 3.776 3.960 0.000 0.000 0.297 141 G HA3 -0.184 3.776 3.960 0.000 0.000 0.297 141 G C 0.797 175.711 174.900 0.024 0.000 1.273 141 G CA 1.454 46.543 45.100 -0.019 0.000 0.974 141 G HN 1.623 nan 8.290 nan 0.000 0.552 142 D N -0.454 120.025 120.400 0.133 0.000 2.144 142 D HA 0.041 4.681 4.640 0.000 0.000 0.199 142 D C 2.721 179.104 176.300 0.137 0.000 0.984 142 D CA 1.984 56.074 54.000 0.149 0.000 0.834 142 D CB -0.512 40.399 40.800 0.185 0.000 0.955 142 D HN 0.425 nan 8.370 nan 0.000 0.465 143 T N -0.366 114.283 114.554 0.159 0.000 2.684 143 T HA 0.083 4.433 4.350 0.000 0.000 0.267 143 T C 1.241 175.930 174.700 -0.019 0.000 1.036 143 T CA 1.331 63.471 62.100 0.067 0.000 1.148 143 T CB -0.635 68.210 68.868 -0.037 0.000 0.863 143 T HN 0.462 nan 8.240 nan 0.000 0.436 144 G N 0.054 108.761 108.800 -0.155 0.000 2.681 144 G HA2 -0.159 3.801 3.960 0.000 0.000 0.220 144 G HA3 -0.159 3.801 3.960 0.000 0.000 0.220 144 G C 0.036 174.743 174.900 -0.320 0.000 1.353 144 G CA -0.149 44.817 45.100 -0.223 0.000 0.872 144 G HN 0.327 nan 8.290 nan 0.000 0.557 145 F N -0.049 119.977 119.950 0.126 0.000 2.728 145 F HA 0.328 4.856 4.527 0.000 0.000 0.314 145 F C 2.167 178.003 175.800 0.060 0.000 1.094 145 F CA 0.690 58.767 58.000 0.127 0.000 1.217 145 F CB 0.541 39.614 39.000 0.122 0.000 1.056 145 F HN 0.615 nan 8.300 nan 0.000 0.577 146 E N 1.416 121.735 120.200 0.200 0.000 2.106 146 E HA -0.243 4.107 4.350 0.000 0.000 0.192 146 E C 1.981 178.624 176.600 0.071 0.000 0.984 146 E CA 1.407 57.879 56.400 0.120 0.000 0.806 146 E CB 0.079 29.835 29.700 0.093 0.000 0.750 146 E HN 0.584 nan 8.360 nan 0.000 0.458 147 E N 0.834 121.071 120.200 0.061 0.000 2.047 147 E HA -0.216 4.134 4.350 0.000 0.000 0.191 147 E C 2.204 178.809 176.600 0.009 0.000 0.987 147 E CA 1.073 57.490 56.400 0.029 0.000 0.799 147 E CB -0.028 29.692 29.700 0.033 0.000 0.752 147 E HN 0.063 nan 8.360 nan 0.000 0.449 148 K N 0.387 120.794 120.400 0.013 0.000 2.020 148 K HA -0.232 4.088 4.320 0.000 0.000 0.212 148 K C 2.039 178.610 176.600 -0.049 0.000 1.050 148 K CA 1.773 58.026 56.287 -0.057 0.000 0.929 148 K CB -0.045 32.364 32.500 -0.153 0.000 0.714 148 K HN 0.108 nan 8.250 nan 0.000 0.443 149 E N 0.785 120.984 120.200 -0.002 0.000 2.051 149 E HA -0.181 4.170 4.350 0.000 0.000 0.192 149 E C 2.065 178.665 176.600 -0.001 0.000 0.991 149 E CA 1.364 57.763 56.400 -0.002 0.000 0.799 149 E CB -0.038 29.678 29.700 0.027 0.000 0.748 149 E HN 0.383 nan 8.360 nan 0.000 0.449 150 K N 0.417 120.822 120.400 0.009 0.000 2.062 150 K HA -0.048 4.272 4.320 0.000 0.000 0.205 150 K C 2.320 178.936 176.600 0.026 0.000 1.051 150 K CA 0.841 57.136 56.287 0.013 0.000 0.941 150 K CB -0.117 32.385 32.500 0.002 0.000 0.719 150 K HN -0.076 nan 8.250 nan 0.000 0.440 151 V N 2.113 122.027 119.914 0.000 0.000 2.287 151 V HA -0.255 3.865 4.120 0.000 0.000 0.248 151 V C 2.241 178.358 176.094 0.038 0.000 1.053 151 V CA 1.669 63.976 62.300 0.011 0.000 1.027 151 V CB -0.413 31.376 31.823 -0.057 0.000 0.646 151 V HN 0.280 nan 8.190 nan 0.000 0.447 152 L N -0.403 120.809 121.223 -0.020 0.000 2.083 152 L HA -0.194 4.146 4.340 0.000 0.000 0.209 152 L C 2.606 179.455 176.870 -0.035 0.000 1.083 152 L CA 1.815 56.627 54.840 -0.048 0.000 0.752 152 L CB -0.542 41.473 42.059 -0.074 0.000 0.899 152 L HN 0.421 nan 8.230 nan 0.000 0.433 153 E N 0.000 120.199 120.200 -0.003 0.000 2.110 153 E HA -0.262 4.088 4.350 0.000 0.000 0.193 153 E C 2.131 178.747 176.600 0.025 0.000 0.988 153 E CA 1.174 57.576 56.400 0.004 0.000 0.804 153 E CB -0.046 29.665 29.700 0.017 0.000 0.745 153 E HN 0.388 nan 8.360 nan 0.000 0.458 154 F N 1.214 121.118 119.950 -0.077 0.000 2.102 154 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 154 F C 1.852 177.593 175.800 -0.099 0.000 1.105 154 F CA 1.320 59.269 58.000 -0.086 0.000 1.239 154 F CB -0.248 38.690 39.000 -0.104 0.000 0.991 154 F HN -0.029 nan 8.300 nan 0.000 0.474 155 L N 0.048 121.083 121.223 -0.313 0.000 2.291 155 L HA -0.138 4.202 4.340 0.000 0.000 0.214 155 L C 2.273 178.956 176.870 -0.310 0.000 1.120 155 L CA 0.995 55.581 54.840 -0.424 0.000 0.799 155 L CB -0.606 41.322 42.059 -0.218 0.000 0.925 155 L HN 0.087 nan 8.230 nan 0.000 0.446 156 K N 0.070 120.346 120.400 -0.206 0.000 2.209 156 K HA -0.094 4.226 4.320 0.000 0.000 0.204 156 K C 1.909 178.417 176.600 -0.155 0.000 1.048 156 K CA 1.126 57.325 56.287 -0.146 0.000 0.940 156 K CB -0.225 32.218 32.500 -0.094 0.000 0.729 156 K HN 0.368 nan 8.250 nan 0.000 0.451 157 G N 0.436 109.104 108.800 -0.220 0.000 2.880 157 G HA2 0.020 3.980 3.960 0.000 0.000 0.209 157 G HA3 0.020 3.980 3.960 0.000 0.000 0.209 157 G C 0.304 175.080 174.900 -0.207 0.000 1.157 157 G CA -0.269 44.723 45.100 -0.181 0.000 0.779 157 G HN -0.013 nan 8.290 nan 0.000 0.539 158 V N 1.764 121.497 119.914 -0.302 0.000 2.585 158 V HA 0.024 4.145 4.120 0.000 0.000 0.296 158 V C 0.306 176.363 176.094 -0.063 0.000 1.035 158 V CA -0.759 61.394 62.300 -0.245 0.000 1.084 158 V CB 1.197 32.804 31.823 -0.360 0.000 0.953 158 V HN 0.225 nan 8.190 nan 0.000 0.483 159 D N 4.332 124.745 120.400 0.022 0.000 2.451 159 D HA -0.042 4.598 4.640 0.000 0.000 0.254 159 D C 1.373 177.720 176.300 0.077 0.000 1.204 159 D CA 0.291 54.322 54.000 0.052 0.000 0.896 159 D CB 0.902 41.736 40.800 0.056 0.000 1.136 159 D HN 0.747 nan 8.370 nan 0.000 0.499 160 Q N 3.329 123.149 119.800 0.034 0.000 2.364 160 Q HA -0.120 4.220 4.340 0.000 0.000 0.207 160 Q C 0.899 176.906 176.000 0.013 0.000 0.970 160 Q CA 0.810 56.630 55.803 0.027 0.000 0.888 160 Q CB 0.070 28.812 28.738 0.007 0.000 0.951 160 Q HN 0.372 nan 8.270 nan 0.000 0.469 161 K N 0.172 120.579 120.400 0.011 0.000 2.366 161 K HA 0.023 4.343 4.320 0.000 0.000 0.198 161 K C 1.434 177.976 176.600 -0.097 0.000 1.044 161 K CA 0.548 56.829 56.287 -0.010 0.000 0.973 161 K CB 0.318 32.858 32.500 0.067 0.000 0.767 161 K HN 0.172 nan 8.250 nan 0.000 0.475 162 K N -0.280 120.041 120.400 -0.131 0.000 2.329 162 K HA 0.187 4.507 4.320 0.000 0.000 0.198 162 K C 0.364 176.597 176.600 -0.611 0.000 1.085 162 K CA 0.538 56.602 56.287 -0.372 0.000 0.961 162 K CB 0.484 32.775 32.500 -0.348 0.000 0.971 162 K HN -0.046 nan 8.250 nan 0.000 0.502 163 F N 0.583 120.501 119.950 -0.054 0.000 2.565 163 F HA 0.450 4.977 4.527 -0.000 0.000 0.313 163 F C 0.024 175.792 175.800 -0.053 0.000 1.091 163 F CA -1.040 56.928 58.000 -0.053 0.000 0.915 163 F CB 1.517 40.475 39.000 -0.071 0.000 1.208 163 F HN -0.300 nan 8.300 nan 0.000 0.453 164 I N 3.579 124.228 120.570 0.131 0.000 2.371 164 I HA 0.354 4.524 4.170 0.000 0.000 0.290 164 I C -0.774 175.366 176.117 0.037 0.000 1.028 164 I CA -0.695 60.643 61.300 0.064 0.000 1.345 164 I CB 0.987 39.016 38.000 0.049 0.000 1.407 164 I HN 0.207 nan 8.210 nan 0.000 0.501 165 V N 6.822 126.730 119.914 -0.009 0.000 2.350 165 V HA 0.298 4.418 4.120 0.000 0.000 0.285 165 V C -0.159 175.891 176.094 -0.074 0.000 1.014 165 V CA -0.565 61.697 62.300 -0.064 0.000 0.831 165 V CB 1.320 33.083 31.823 -0.101 0.000 1.000 165 V HN 0.724 nan 8.190 nan 0.000 0.433 166 Q N 5.041 124.783 119.800 -0.097 0.000 2.333 166 Q HA 0.507 4.847 4.340 0.000 0.000 0.268 166 Q C -0.607 175.319 176.000 -0.123 0.000 1.007 166 Q CA -0.727 55.017 55.803 -0.097 0.000 0.810 166 Q CB 1.869 30.551 28.738 -0.093 0.000 1.264 166 Q HN 0.740 nan 8.270 nan 0.000 0.452 167 R N 2.452 122.889 120.500 -0.105 0.000 2.346 167 R HA 0.447 4.787 4.340 0.000 0.000 0.311 167 R C -1.183 175.046 176.300 -0.119 0.000 0.983 167 R CA -0.063 55.969 56.100 -0.114 0.000 0.880 167 R CB 1.401 31.638 30.300 -0.105 0.000 1.100 167 R HN 0.559 nan 8.270 nan 0.000 0.453 168 T N 2.979 117.451 114.554 -0.137 0.000 2.807 168 T HA 0.290 4.640 4.350 0.000 0.000 0.279 168 T C -1.323 173.221 174.700 -0.261 0.000 0.993 168 T CA -0.585 61.399 62.100 -0.194 0.000 0.970 168 T CB 1.448 70.225 68.868 -0.151 0.000 0.950 168 T HN 0.490 nan 8.240 nan 0.000 0.441 169 D N 1.296 121.461 120.400 -0.391 0.000 2.990 169 D HA 0.369 5.009 4.640 0.000 0.000 0.227 169 D C -1.512 174.519 176.300 -0.449 0.000 1.249 169 D CA -0.658 53.167 54.000 -0.292 0.000 0.891 169 D CB 1.092 41.812 40.800 -0.133 0.000 1.647 169 D HN 0.296 nan 8.370 nan 0.000 0.530 170 F N 3.828 123.797 119.950 0.032 0.000 2.313 170 F HA 0.292 4.819 4.527 0.000 0.000 0.369 170 F C 1.727 177.550 175.800 0.038 0.000 1.109 170 F CA -0.710 57.309 58.000 0.031 0.000 1.132 170 F CB 0.619 39.635 39.000 0.026 0.000 1.291 170 F HN 0.369 nan 8.300 nan 0.000 0.496 171 I N -0.278 120.373 120.570 0.134 0.000 3.419 171 I HA 0.011 4.181 4.170 0.000 0.000 0.286 171 I C 1.490 177.662 176.117 0.093 0.000 1.268 171 I CA 0.503 61.857 61.300 0.090 0.000 1.414 171 I CB -0.093 37.929 38.000 0.037 0.000 1.074 171 I HN 0.475 nan 8.210 nan 0.000 0.457 172 N N 1.007 119.773 118.700 0.110 0.000 2.236 172 N HA 0.041 4.781 4.740 0.000 0.000 0.196 172 N C 0.127 175.684 175.510 0.079 0.000 1.114 172 N CA -0.128 52.972 53.050 0.083 0.000 0.859 172 N CB 0.042 38.572 38.487 0.072 0.000 0.982 172 N HN 0.548 nan 8.380 nan 0.000 0.493 173 Q N 0.488 120.350 119.800 0.103 0.000 2.243 173 Q HA 0.620 4.960 4.340 0.000 0.000 0.252 173 Q C -0.431 175.611 176.000 0.069 0.000 0.909 173 Q CA -0.668 55.179 55.803 0.074 0.000 0.922 173 Q CB 1.862 30.643 28.738 0.072 0.000 1.215 173 Q HN 0.325 nan 8.270 nan 0.000 0.427 174 A N 2.304 125.151 122.820 0.044 0.000 2.239 174 A HA 0.406 4.726 4.320 0.000 0.000 0.303 174 A C 0.232 177.829 177.584 0.023 0.000 1.114 174 A CA -0.282 51.779 52.037 0.041 0.000 0.871 174 A CB 0.403 19.422 19.000 0.032 0.000 1.201 174 A HN 0.910 nan 8.150 nan 0.000 0.506 175 N N -2.005 116.707 118.700 0.019 0.000 2.746 175 N HA -0.176 4.564 4.740 0.000 0.000 0.250 175 N C -0.203 175.257 175.510 -0.084 0.000 1.055 175 N CA 0.795 53.837 53.050 -0.014 0.000 0.699 175 N CB -2.239 36.242 38.487 -0.010 0.000 0.919 175 N HN 1.352 nan 8.380 nan 0.000 0.548 176 C N -1.827 117.404 119.300 -0.116 0.000 3.268 176 C HA -0.144 4.316 4.460 0.000 0.000 0.277 176 C C -1.769 173.032 174.990 -0.316 0.000 1.259 176 C CA -0.279 58.485 59.018 -0.423 0.000 2.353 176 C CB -2.105 25.097 27.740 -0.896 0.000 1.482 176 C HN 0.510 nan 8.230 nan 0.000 0.513 177 P HA 0.260 nan 4.420 nan 0.000 0.268 177 P C -2.050 175.334 177.300 0.140 0.000 1.204 177 P CA -0.649 62.479 63.100 0.047 0.000 0.768 177 P CB 0.113 31.897 31.700 0.140 0.000 0.842 178 P HA 0.120 nan 4.420 nan 0.000 0.265 178 P C -0.007 177.333 177.300 0.066 0.000 1.187 178 P CA 0.617 63.665 63.100 -0.086 0.000 0.766 178 P CB 0.307 31.685 31.700 -0.536 0.000 0.820 179 I N 2.941 123.534 120.570 0.038 0.000 2.392 179 I HA 0.261 4.431 4.170 0.000 0.000 0.295 179 I C 0.043 176.133 176.117 -0.044 0.000 0.985 179 I CA -0.898 60.403 61.300 0.002 0.000 1.221 179 I CB 1.254 39.213 38.000 -0.068 0.000 1.366 179 I HN 0.165 nan 8.210 nan 0.000 0.467 180 L N 8.320 129.520 121.223 -0.037 0.000 2.272 180 L HA 0.518 4.858 4.340 0.000 0.000 0.289 180 L C -0.737 176.075 176.870 -0.097 0.000 1.032 180 L CA -0.235 54.576 54.840 -0.048 0.000 0.810 180 L CB 1.376 43.431 42.059 -0.005 0.000 1.205 180 L HN 0.272 nan 8.230 nan 0.000 0.422 181 V N 4.643 124.494 119.914 -0.105 0.000 2.417 181 V HA 0.412 4.532 4.120 0.000 0.000 0.291 181 V C -0.437 175.555 176.094 -0.169 0.000 1.024 181 V CA -0.523 61.696 62.300 -0.135 0.000 0.861 181 V CB 1.419 33.168 31.823 -0.124 0.000 0.985 181 V HN 0.866 nan 8.190 nan 0.000 0.436 182 C N 6.453 125.615 119.300 -0.230 0.000 2.298 182 C HA 0.643 5.103 4.460 0.000 0.000 0.323 182 C C 0.076 174.951 174.990 -0.191 0.000 1.284 182 C CA -0.688 58.157 59.018 -0.288 0.000 1.577 182 C CB -0.029 27.387 27.740 -0.540 0.000 2.249 182 C HN 0.719 nan 8.230 nan 0.000 0.497 183 I N 3.135 123.616 120.570 -0.148 0.000 2.362 183 I HA 0.409 4.579 4.170 0.000 0.000 0.289 183 I C 0.025 176.124 176.117 -0.030 0.000 0.994 183 I CA 0.028 61.282 61.300 -0.076 0.000 1.158 183 I CB 1.008 38.945 38.000 -0.105 0.000 1.315 183 I HN 0.631 nan 8.210 nan 0.000 0.451 184 E N 6.823 127.051 120.200 0.048 0.000 2.199 184 E HA 0.264 4.614 4.350 0.000 0.000 0.265 184 E C -0.921 175.766 176.600 0.146 0.000 0.882 184 E CA -0.925 55.503 56.400 0.047 0.000 0.759 184 E CB 1.675 31.393 29.700 0.031 0.000 1.148 184 E HN 0.429 nan 8.360 nan 0.000 0.412 185 K N 5.237 125.700 120.400 0.105 0.000 2.339 185 K HA 0.138 4.458 4.320 0.000 0.000 0.286 185 K C 0.892 177.398 176.600 -0.158 0.000 1.050 185 K CA 0.045 56.220 56.287 -0.188 0.000 0.956 185 K CB 0.397 32.803 32.500 -0.155 0.000 0.990 185 K HN 0.639 nan 8.250 nan 0.000 0.475 186 I N -0.737 119.679 120.570 -0.256 0.000 4.323 186 I HA 0.246 4.416 4.170 0.000 0.000 0.328 186 I C -0.198 175.818 176.117 -0.169 0.000 1.310 186 I CA -0.479 60.737 61.300 -0.139 0.000 1.186 186 I CB 1.027 38.979 38.000 -0.080 0.000 1.130 186 I HN 0.177 nan 8.210 nan 0.000 0.411 187 S N 0.569 116.102 115.700 -0.278 0.000 2.541 187 S HA 0.459 4.929 4.470 0.000 0.000 0.271 187 S C -0.883 173.540 174.600 -0.295 0.000 1.133 187 S CA -0.470 57.585 58.200 -0.242 0.000 0.876 187 S CB 2.609 65.680 63.200 -0.216 0.000 1.105 187 S HN 0.211 nan 8.310 nan 0.000 0.470 188 E N 0.741 120.813 120.200 -0.213 0.000 2.345 188 E HA 0.699 5.049 4.350 0.000 0.000 0.259 188 E C 0.630 177.074 176.600 -0.261 0.000 1.117 188 E CA 1.268 57.549 56.400 -0.199 0.000 0.913 188 E CB 0.879 30.500 29.700 -0.132 0.000 1.057 188 E HN 1.008 nan 8.360 nan 0.000 0.432 189 G N 1.620 110.233 108.800 -0.312 0.000 2.685 189 G HA2 -0.047 3.913 3.960 0.000 0.000 0.387 189 G HA3 -0.047 3.913 3.960 0.000 0.000 0.387 189 G C -1.358 173.196 174.900 -0.576 0.000 1.324 189 G CA -0.275 44.504 45.100 -0.534 0.000 0.878 189 G HN 0.878 nan 8.290 nan 0.000 0.527 190 H N -1.445 117.464 119.070 -0.267 0.000 3.026 190 H HA 0.486 5.042 4.556 0.000 0.000 0.352 190 H C -1.181 173.871 175.328 -0.459 0.000 1.090 190 H CA -0.659 55.160 56.048 -0.382 0.000 1.268 190 H CB 0.789 30.342 29.762 -0.349 0.000 1.816 190 H HN 0.682 nan 8.280 nan 0.000 0.518 191 H N 3.362 122.303 119.070 -0.216 0.000 2.820 191 H HA 0.182 4.738 4.556 0.000 0.000 0.278 191 H C -0.011 175.124 175.328 -0.322 0.000 1.142 191 H CA -0.401 55.512 56.048 -0.226 0.000 1.346 191 H CB 0.462 30.114 29.762 -0.182 0.000 1.438 191 H HN 0.436 nan 8.280 nan 0.000 0.473 192 H N 1.759 120.882 119.070 0.089 0.000 2.496 192 H HA 0.157 4.713 4.556 0.000 0.000 0.342 192 H C 0.847 176.114 175.328 -0.101 0.000 1.170 192 H CA -0.516 55.545 56.048 0.022 0.000 1.274 192 H CB 0.977 30.814 29.762 0.124 0.000 1.538 192 H HN 0.703 nan 8.280 nan 0.000 0.542 193 H N 0.868 119.957 119.070 0.033 0.000 1.774 193 H HA 0.042 4.599 4.556 0.000 0.000 0.264 193 H C -0.069 175.051 175.328 -0.347 0.000 1.770 193 H CA 0.573 56.499 56.048 -0.204 0.000 1.381 193 H CB 0.297 29.949 29.762 -0.184 0.000 1.758 193 H HN 0.607 nan 8.280 nan 0.000 0.556 194 H N -0.806 118.335 119.070 0.118 0.000 2.569 194 H HA 0.326 4.882 4.556 0.000 0.000 0.357 194 H C -0.064 175.183 175.328 -0.135 0.000 1.153 194 H CA -0.642 55.443 56.048 0.062 0.000 1.193 194 H CB 1.521 31.324 29.762 0.068 0.000 1.602 194 H HN 0.458 nan 8.280 nan 0.000 0.523 195 H N 0.000 119.186 119.070 0.194 0.000 2.539 195 H HA 0.000 4.556 4.556 0.000 0.000 0.296 195 H CA 0.000 56.113 56.048 0.109 0.000 1.023 195 H CB 0.000 29.800 29.762 0.063 0.000 1.292 195 H HN 0.000 nan 8.280 nan 0.000 0.496