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 1a3o_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLTPEEKSAV TALWGKVNVD EVGGEALGRL LVVYPWTQRF FESFGDLSTP DATA SEQUENCE DAVMGNPKVK AHGKKVLGAF SDGLAHLDNL KGTFATLSEL HCDKLHVDPE DATA SEQUENCE NFRLLGNVLV CVLAHHFGKE FTPPVQAAYQ KVVAGVANAL AHKYH 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.301 175.328 -0.046 0.000 0.993 2 H CA 0.000 56.024 56.048 -0.041 0.000 1.023 2 H CB 0.000 29.742 29.762 -0.034 0.000 1.292 3 L N 2.973 124.219 121.223 0.038 0.000 2.416 3 L HA 0.129 4.511 4.340 0.071 0.000 0.272 3 L C 1.369 178.243 176.870 0.008 0.000 1.161 3 L CA 0.064 54.899 54.840 -0.008 0.000 0.845 3 L CB 0.957 42.981 42.059 -0.058 0.000 1.119 3 L HN 0.717 nan 8.230 nan 0.000 0.464 4 T N 0.369 114.919 114.554 -0.007 0.000 2.732 4 T HA 0.206 4.598 4.350 0.071 0.000 0.287 4 T C -1.633 173.051 174.700 -0.026 0.000 0.993 4 T CA -1.280 60.813 62.100 -0.012 0.000 0.966 4 T CB 0.809 69.669 68.868 -0.014 0.000 1.047 4 T HN 0.466 nan 8.240 nan 0.000 0.527 5 P HA -0.035 nan 4.420 nan 0.000 0.218 5 P C 1.398 178.680 177.300 -0.030 0.000 1.152 5 P CA 1.053 64.135 63.100 -0.030 0.000 0.826 5 P CB 0.107 31.791 31.700 -0.027 0.000 0.790 6 E N 0.514 120.698 120.200 -0.026 0.000 2.077 6 E HA -0.196 4.196 4.350 0.071 0.000 0.193 6 E C 2.011 178.592 176.600 -0.031 0.000 0.989 6 E CA 1.084 57.470 56.400 -0.023 0.000 0.800 6 E CB -0.142 29.547 29.700 -0.019 0.000 0.746 6 E HN 0.262 nan 8.360 nan 0.000 0.452 7 E N 0.359 120.535 120.200 -0.039 0.000 2.051 7 E HA -0.189 4.203 4.350 0.071 0.000 0.192 7 E C 2.173 178.723 176.600 -0.083 0.000 0.991 7 E CA 1.089 57.454 56.400 -0.058 0.000 0.799 7 E CB 0.028 29.694 29.700 -0.056 0.000 0.748 7 E HN 0.148 nan 8.360 nan 0.000 0.449 8 K N 0.459 120.813 120.400 -0.076 0.000 2.032 8 K HA -0.107 4.255 4.320 0.071 0.000 0.209 8 K C 2.402 178.961 176.600 -0.069 0.000 1.048 8 K CA 1.437 57.669 56.287 -0.091 0.000 0.927 8 K CB -0.072 32.383 32.500 -0.075 0.000 0.712 8 K HN -0.056 nan 8.250 nan 0.000 0.441 9 S N 0.880 116.555 115.700 -0.041 0.000 2.370 9 S HA -0.190 4.323 4.470 0.071 0.000 0.226 9 S C 2.120 176.719 174.600 -0.002 0.000 1.033 9 S CA 1.292 59.481 58.200 -0.018 0.000 1.011 9 S CB -0.304 62.890 63.200 -0.010 0.000 0.852 9 S HN 0.450 nan 8.310 nan 0.000 0.457 10 A N 1.231 124.046 122.820 -0.008 0.000 1.908 10 A HA -0.079 4.283 4.320 0.071 0.000 0.218 10 A C 2.367 179.993 177.584 0.069 0.000 1.181 10 A CA 1.702 53.754 52.037 0.025 0.000 0.627 10 A CB -0.989 18.017 19.000 0.009 0.000 0.818 10 A HN 0.346 nan 8.150 nan 0.000 0.445 11 V N -0.406 119.475 119.914 -0.055 0.000 2.295 11 V HA -0.234 3.929 4.120 0.071 0.000 0.246 11 V C 2.755 178.906 176.094 0.095 0.000 1.049 11 V CA 2.519 64.716 62.300 -0.172 0.000 1.024 11 V CB -1.285 30.263 31.823 -0.459 0.000 0.648 11 V HN 0.609 nan 8.190 nan 0.000 0.447 12 T N 0.286 114.864 114.554 0.039 0.000 2.788 12 T HA -0.146 4.246 4.350 0.071 0.000 0.268 12 T C 2.023 176.822 174.700 0.164 0.000 1.044 12 T CA 1.587 63.750 62.100 0.106 0.000 1.139 12 T CB -0.395 68.495 68.868 0.037 0.000 0.867 12 T HN 0.569 nan 8.240 nan 0.000 0.454 13 A N 1.167 124.057 122.820 0.118 0.000 1.898 13 A HA 0.087 4.450 4.320 0.071 0.000 0.216 13 A C 2.290 179.936 177.584 0.104 0.000 1.181 13 A CA 0.909 53.002 52.037 0.094 0.000 0.620 13 A CB -0.769 18.266 19.000 0.057 0.000 0.819 13 A HN 0.436 nan 8.150 nan 0.000 0.442 14 L N -1.444 119.870 121.223 0.152 0.000 2.093 14 L HA -0.139 4.244 4.340 0.071 0.000 0.208 14 L C 2.407 179.357 176.870 0.133 0.000 1.085 14 L CA 1.443 56.315 54.840 0.052 0.000 0.755 14 L CB -0.459 41.685 42.059 0.142 0.000 0.904 14 L HN 0.770 nan 8.230 nan 0.000 0.435 15 W N 0.722 122.105 121.300 0.138 0.000 2.392 15 W HA -0.142 4.549 4.660 0.052 0.000 0.279 15 W C 1.871 178.455 176.519 0.107 0.000 1.225 15 W CA 1.074 58.516 57.345 0.162 0.000 1.233 15 W CB -0.109 29.470 29.460 0.199 0.000 1.122 15 W HN 0.276 nan 8.180 nan 0.000 0.561 16 G N 0.603 109.513 108.800 0.184 0.000 2.448 16 G HA2 -0.271 3.731 3.960 0.071 0.000 0.219 16 G HA3 -0.271 3.731 3.960 0.071 0.000 0.219 16 G C 1.436 176.349 174.900 0.021 0.000 1.127 16 G CA 0.632 45.784 45.100 0.086 0.000 0.766 16 G HN 0.259 nan 8.290 nan 0.000 0.552 17 K N -0.220 120.191 120.400 0.018 0.000 2.393 17 K HA 0.210 4.572 4.320 0.071 0.000 0.193 17 K C 0.067 176.744 176.600 0.129 0.000 1.026 17 K CA -0.250 56.094 56.287 0.094 0.000 1.064 17 K CB 0.919 33.521 32.500 0.170 0.000 0.833 17 K HN 0.119 nan 8.250 nan 0.000 0.521 18 V N 3.149 123.006 119.914 -0.096 0.000 2.488 18 V HA 0.012 4.174 4.120 0.071 0.000 0.277 18 V C 0.172 176.075 176.094 -0.319 0.000 1.046 18 V CA -0.794 61.346 62.300 -0.268 0.000 0.986 18 V CB 0.863 32.171 31.823 -0.858 0.000 0.989 18 V HN 0.254 nan 8.190 nan 0.000 0.475 19 N N 4.973 123.531 118.700 -0.236 0.000 2.439 19 N HA 0.092 4.874 4.740 0.071 0.000 0.243 19 N C 0.854 176.236 175.510 -0.215 0.000 1.088 19 N CA 0.011 52.948 53.050 -0.189 0.000 0.940 19 N CB 1.594 39.985 38.487 -0.160 0.000 1.180 19 N HN 0.405 nan 8.380 nan 0.000 0.505 20 V N 3.211 123.014 119.914 -0.186 0.000 2.332 20 V HA -0.247 3.915 4.120 0.071 0.000 0.248 20 V C 1.530 177.596 176.094 -0.046 0.000 1.055 20 V CA 1.711 63.951 62.300 -0.101 0.000 1.038 20 V CB -0.332 31.519 31.823 0.046 0.000 0.651 20 V HN 0.564 nan 8.190 nan 0.000 0.450 21 D N -0.050 120.325 120.400 -0.041 0.000 2.092 21 D HA -0.173 4.510 4.640 0.071 0.000 0.193 21 D C 2.226 178.486 176.300 -0.066 0.000 0.994 21 D CA 1.505 55.484 54.000 -0.034 0.000 0.828 21 D CB -0.254 40.529 40.800 -0.028 0.000 0.963 21 D HN 0.551 nan 8.370 nan 0.000 0.450 22 E N 0.101 120.239 120.200 -0.104 0.000 2.072 22 E HA -0.094 4.298 4.350 0.071 0.000 0.191 22 E C 2.280 178.786 176.600 -0.157 0.000 0.985 22 E CA 0.507 56.828 56.400 -0.132 0.000 0.801 22 E CB 0.114 29.709 29.700 -0.176 0.000 0.750 22 E HN 0.035 nan 8.360 nan 0.000 0.452 23 V N 0.695 120.494 119.914 -0.192 0.000 2.427 23 V HA -0.182 3.981 4.120 0.071 0.000 0.248 23 V C 2.263 178.291 176.094 -0.109 0.000 1.051 23 V CA 1.895 64.082 62.300 -0.188 0.000 1.048 23 V CB -0.826 30.859 31.823 -0.230 0.000 0.666 23 V HN 0.410 nan 8.190 nan 0.000 0.456 24 G N 0.205 108.963 108.800 -0.070 0.000 2.421 24 G HA2 -0.167 3.835 3.960 0.071 0.000 0.216 24 G HA3 -0.167 3.835 3.960 0.071 0.000 0.216 24 G C 1.648 176.521 174.900 -0.045 0.000 1.171 24 G CA 0.920 45.999 45.100 -0.035 0.000 0.775 24 G HN 0.571 nan 8.290 nan 0.000 0.543 25 G N 0.503 109.273 108.800 -0.049 0.000 2.422 25 G HA2 -0.159 3.843 3.960 0.071 0.000 0.218 25 G HA3 -0.159 3.843 3.960 0.071 0.000 0.218 25 G C 1.621 176.488 174.900 -0.054 0.000 1.146 25 G CA 1.376 46.450 45.100 -0.044 0.000 0.769 25 G HN 0.521 nan 8.290 nan 0.000 0.547 26 E N 0.787 120.944 120.200 -0.071 0.000 2.072 26 E HA 0.111 4.504 4.350 0.071 0.000 0.190 26 E C 2.653 179.217 176.600 -0.060 0.000 0.982 26 E CA 1.382 57.741 56.400 -0.069 0.000 0.803 26 E CB -0.452 29.192 29.700 -0.093 0.000 0.755 26 E HN 0.269 nan 8.360 nan 0.000 0.453 27 A N 0.399 123.181 122.820 -0.063 0.000 1.873 27 A HA -0.075 4.287 4.320 0.071 0.000 0.215 27 A C 2.172 179.732 177.584 -0.040 0.000 1.186 27 A CA 1.363 53.368 52.037 -0.053 0.000 0.616 27 A CB -0.770 18.190 19.000 -0.067 0.000 0.823 27 A HN 0.380 nan 8.150 nan 0.000 0.442 28 L N 0.146 121.344 121.223 -0.041 0.000 2.056 28 L HA 0.023 4.406 4.340 0.071 0.000 0.207 28 L C 2.392 179.225 176.870 -0.062 0.000 1.078 28 L CA 2.195 57.009 54.840 -0.043 0.000 0.749 28 L CB -1.036 40.996 42.059 -0.043 0.000 0.901 28 L HN 0.307 nan 8.230 nan 0.000 0.433 29 G N -0.739 108.027 108.800 -0.057 0.000 2.446 29 G HA2 -0.276 3.726 3.960 0.071 0.000 0.217 29 G HA3 -0.276 3.726 3.960 0.071 0.000 0.217 29 G C 1.752 176.616 174.900 -0.060 0.000 1.168 29 G CA 0.791 45.857 45.100 -0.057 0.000 0.771 29 G HN 0.381 nan 8.290 nan 0.000 0.551 30 R N -0.534 119.931 120.500 -0.059 0.000 2.120 30 R HA -0.007 4.375 4.340 0.071 0.000 0.234 30 R C 2.502 178.760 176.300 -0.069 0.000 1.123 30 R CA 1.058 57.114 56.100 -0.073 0.000 0.975 30 R CB -0.467 29.792 30.300 -0.068 0.000 0.866 30 R HN 0.390 nan 8.270 nan 0.000 0.446 31 L N 0.703 121.916 121.223 -0.018 0.000 2.046 31 L HA -0.156 4.226 4.340 0.071 0.000 0.208 31 L C 1.785 178.646 176.870 -0.015 0.000 1.077 31 L CA 1.647 56.519 54.840 0.052 0.000 0.747 31 L CB -0.239 41.852 42.059 0.054 0.000 0.896 31 L HN 0.048 nan 8.230 nan 0.000 0.432 32 L N -1.516 119.679 121.223 -0.047 0.000 2.217 32 L HA -0.092 4.291 4.340 0.071 0.000 0.211 32 L C 2.262 179.075 176.870 -0.094 0.000 1.107 32 L CA 1.022 55.828 54.840 -0.057 0.000 0.783 32 L CB -0.684 41.348 42.059 -0.044 0.000 0.919 32 L HN 0.097 nan 8.230 nan 0.000 0.442 33 V N -1.924 117.923 119.914 -0.112 0.000 2.379 33 V HA -0.142 4.020 4.120 0.071 0.000 0.243 33 V C 2.267 178.234 176.094 -0.212 0.000 1.035 33 V CA 1.132 63.356 62.300 -0.126 0.000 1.035 33 V CB -0.098 31.660 31.823 -0.109 0.000 0.673 33 V HN 0.166 nan 8.190 nan 0.000 0.457 34 V N -1.256 118.462 119.914 -0.327 0.000 2.358 34 V HA -0.140 4.022 4.120 0.071 0.000 0.246 34 V C 0.796 176.375 176.094 -0.858 0.000 1.047 34 V CA 1.416 63.348 62.300 -0.612 0.000 1.035 34 V CB -0.575 30.767 31.823 -0.802 0.000 0.658 34 V HN 0.617 nan 8.190 nan 0.000 0.452 35 Y N 0.304 120.365 120.300 -0.399 0.000 2.837 35 Y HA 0.401 4.976 4.550 0.040 0.000 0.356 35 Y C -1.804 173.520 175.900 -0.959 0.000 1.035 35 Y CA -2.960 54.545 58.100 -0.992 0.000 1.165 35 Y CB 0.387 38.226 38.460 -1.036 0.000 1.147 35 Y HN 0.161 nan 8.280 nan 0.000 0.628 36 P HA -0.137 nan 4.420 nan 0.000 0.230 36 P C 0.965 178.268 177.300 0.006 0.000 1.158 36 P CA 1.114 64.145 63.100 -0.115 0.000 0.769 36 P CB -0.078 31.634 31.700 0.020 0.000 0.807 37 W N 0.753 122.123 121.300 0.117 0.000 2.595 37 W HA -0.027 4.702 4.660 0.116 0.000 0.257 37 W C 1.548 178.145 176.519 0.131 0.000 1.267 37 W CA 1.339 58.736 57.345 0.086 0.000 1.300 37 W CB -2.324 27.178 29.460 0.070 0.000 1.120 37 W HN -0.085 nan 8.180 nan 0.000 0.618 38 T N -1.577 112.881 114.554 -0.159 0.000 3.051 38 T HA -0.147 4.245 4.350 0.071 0.000 0.269 38 T C 1.486 176.372 174.700 0.310 0.000 1.127 38 T CA 1.354 63.562 62.100 0.180 0.000 1.107 38 T CB -0.489 68.405 68.868 0.044 0.000 0.898 38 T HN 0.450 nan 8.240 nan 0.000 0.517 39 Q N 0.260 120.165 119.800 0.176 0.000 2.291 39 Q HA 0.016 4.399 4.340 0.071 0.000 0.206 39 Q C 2.356 178.412 176.000 0.094 0.000 0.976 39 Q CA 0.653 56.570 55.803 0.190 0.000 0.875 39 Q CB -0.077 28.722 28.738 0.101 0.000 0.927 39 Q HN 0.387 nan 8.270 nan 0.000 0.450 40 R N -0.343 120.137 120.500 -0.033 0.000 2.241 40 R HA -0.082 4.301 4.340 0.071 0.000 0.224 40 R C 1.149 177.161 176.300 -0.479 0.000 1.101 40 R CA 0.913 56.865 56.100 -0.247 0.000 0.995 40 R CB -0.151 29.920 30.300 -0.382 0.000 0.870 40 R HN 0.309 nan 8.270 nan 0.000 0.463 41 F N -1.176 118.603 119.950 -0.284 0.000 2.765 41 F HA 0.125 4.702 4.527 0.083 0.000 0.302 41 F C 0.450 175.579 175.800 -1.119 0.000 1.111 41 F CA 0.237 57.853 58.000 -0.640 0.000 1.359 41 F CB 0.220 38.749 39.000 -0.786 0.000 1.097 41 F HN -0.177 nan 8.300 nan 0.000 0.577 42 F N -0.603 119.222 119.950 -0.208 0.000 2.688 42 F HA 0.274 4.843 4.527 0.070 0.000 0.376 42 F C 1.315 176.961 175.800 -0.257 0.000 1.428 42 F CA -0.825 56.846 58.000 -0.548 0.000 1.156 42 F CB -0.228 38.266 39.000 -0.844 0.000 1.141 42 F HN -0.186 nan 8.300 nan 0.000 0.521 43 E N 0.273 120.433 120.200 -0.066 0.000 2.130 43 E HA -0.184 4.209 4.350 0.071 0.000 0.196 43 E C 2.003 178.663 176.600 0.099 0.000 0.998 43 E CA 1.724 58.131 56.400 0.011 0.000 0.806 43 E CB -0.109 29.576 29.700 -0.025 0.000 0.738 43 E HN 0.418 nan 8.360 nan 0.000 0.459 44 S N -0.458 115.343 115.700 0.168 0.000 2.634 44 S HA 0.073 4.585 4.470 0.071 0.000 0.221 44 S C 1.053 175.880 174.600 0.378 0.000 0.952 44 S CA -0.389 57.951 58.200 0.233 0.000 0.930 44 S CB -0.258 63.064 63.200 0.202 0.000 0.780 44 S HN -0.033 nan 8.310 nan 0.000 0.498 45 F N 2.790 122.792 119.950 0.085 0.000 2.811 45 F HA 0.417 4.981 4.527 0.062 0.000 0.301 45 F C 1.855 177.679 175.800 0.040 0.000 1.151 45 F CA -0.348 57.693 58.000 0.068 0.000 1.412 45 F CB -0.501 38.554 39.000 0.091 0.000 1.113 45 F HN 0.524 nan 8.300 nan 0.000 0.579 46 G N 0.016 108.931 108.800 0.191 0.000 2.481 46 G HA2 -0.250 3.752 3.960 0.071 0.000 0.230 46 G HA3 -0.250 3.752 3.960 0.071 0.000 0.230 46 G C -0.740 174.215 174.900 0.093 0.000 1.210 46 G CA -0.368 44.794 45.100 0.102 0.000 0.936 46 G HN 0.145 nan 8.290 nan 0.000 0.583 47 D N 1.252 121.689 120.400 0.061 0.000 2.358 47 D HA 0.451 5.133 4.640 0.071 0.000 0.258 47 D C 1.134 177.466 176.300 0.053 0.000 1.223 47 D CA 0.114 54.143 54.000 0.048 0.000 0.886 47 D CB 0.160 40.977 40.800 0.029 0.000 1.120 47 D HN 0.473 nan 8.370 nan 0.000 0.482 48 L N 2.991 124.246 121.223 0.054 0.000 3.289 48 L HA 0.094 4.476 4.340 0.071 0.000 0.291 48 L C 1.802 178.690 176.870 0.030 0.000 1.279 48 L CA -0.208 54.660 54.840 0.047 0.000 1.025 48 L CB 0.239 42.336 42.059 0.065 0.000 1.413 48 L HN 0.316 nan 8.230 nan 0.000 0.593 49 S N -1.402 114.313 115.700 0.025 0.000 2.428 49 S HA -0.012 4.501 4.470 0.071 0.000 0.230 49 S C 1.012 175.618 174.600 0.010 0.000 1.014 49 S CA 0.781 58.992 58.200 0.018 0.000 0.957 49 S CB -0.316 62.894 63.200 0.016 0.000 0.784 49 S HN 0.498 nan 8.310 nan 0.000 0.499 50 T N -3.393 111.164 114.554 0.005 0.000 2.864 50 T HA 0.581 4.973 4.350 0.071 0.000 0.299 50 T C -2.825 171.868 174.700 -0.011 0.000 1.166 50 T CA -1.720 60.378 62.100 -0.003 0.000 1.007 50 T CB 1.445 70.310 68.868 -0.004 0.000 1.219 50 T HN -0.239 nan 8.240 nan 0.000 0.506 51 P HA -0.050 nan 4.420 nan 0.000 0.215 51 P C 0.853 178.139 177.300 -0.024 0.000 1.153 51 P CA 1.114 64.197 63.100 -0.029 0.000 0.853 51 P CB 0.007 31.685 31.700 -0.036 0.000 0.788 52 D N -1.029 119.360 120.400 -0.018 0.000 2.144 52 D HA -0.082 4.601 4.640 0.071 0.000 0.200 52 D C 2.002 178.294 176.300 -0.012 0.000 0.978 52 D CA 1.413 55.403 54.000 -0.016 0.000 0.833 52 D CB -0.765 40.026 40.800 -0.013 0.000 0.961 52 D HN 0.050 nan 8.370 nan 0.000 0.470 53 A N 0.488 123.304 122.820 -0.007 0.000 1.898 53 A HA -0.111 4.252 4.320 0.071 0.000 0.216 53 A C 2.500 180.085 177.584 0.001 0.000 1.181 53 A CA 1.085 53.121 52.037 -0.001 0.000 0.620 53 A CB -0.721 18.283 19.000 0.005 0.000 0.819 53 A HN 0.128 nan 8.150 nan 0.000 0.442 54 V N 0.234 120.146 119.914 -0.002 0.000 2.261 54 V HA -0.300 3.862 4.120 0.071 0.000 0.246 54 V C 2.701 178.788 176.094 -0.013 0.000 1.047 54 V CA 2.109 64.407 62.300 -0.003 0.000 1.015 54 V CB -0.698 31.116 31.823 -0.015 0.000 0.642 54 V HN 0.511 nan 8.190 nan 0.000 0.446 55 M N 0.496 120.083 119.600 -0.022 0.000 2.159 55 M HA -0.044 4.479 4.480 0.071 0.000 0.263 55 M C 2.175 178.461 176.300 -0.024 0.000 1.063 55 M CA 1.983 57.267 55.300 -0.027 0.000 1.110 55 M CB -1.702 30.880 32.600 -0.030 0.000 1.374 55 M HN 0.448 nan 8.290 nan 0.000 0.411 56 G N 0.191 108.980 108.800 -0.019 0.000 2.880 56 G HA2 -0.099 3.904 3.960 0.071 0.000 0.209 56 G HA3 -0.099 3.904 3.960 0.071 0.000 0.209 56 G C 0.676 175.565 174.900 -0.018 0.000 1.157 56 G CA -0.221 44.867 45.100 -0.019 0.000 0.779 56 G HN 0.406 nan 8.290 nan 0.000 0.539 57 N N 1.510 120.203 118.700 -0.012 0.000 2.452 57 N HA 0.068 4.850 4.740 0.071 0.000 0.266 57 N C -0.945 174.545 175.510 -0.034 0.000 1.209 57 N CA -1.519 51.523 53.050 -0.013 0.000 0.929 57 N CB 2.015 40.510 38.487 0.013 0.000 1.063 57 N HN -0.021 nan 8.380 nan 0.000 0.472 58 P HA -0.164 nan 4.420 nan 0.000 0.216 58 P C 0.689 177.923 177.300 -0.110 0.000 1.150 58 P CA 1.509 64.570 63.100 -0.065 0.000 0.837 58 P CB 0.437 32.101 31.700 -0.060 0.000 0.786 59 K N -0.427 119.860 120.400 -0.189 0.000 2.097 59 K HA -0.035 4.327 4.320 0.071 0.000 0.205 59 K C 2.170 178.582 176.600 -0.314 0.000 1.050 59 K CA 0.904 56.936 56.287 -0.425 0.000 0.938 59 K CB -0.530 31.513 32.500 -0.762 0.000 0.718 59 K HN -0.006 nan 8.250 nan 0.000 0.442 60 V N 1.798 121.673 119.914 -0.064 0.000 2.307 60 V HA -0.247 3.915 4.120 0.071 0.000 0.245 60 V C 2.013 178.127 176.094 0.034 0.000 1.045 60 V CA 1.710 64.053 62.300 0.073 0.000 1.024 60 V CB -0.316 31.533 31.823 0.043 0.000 0.651 60 V HN 0.274 nan 8.190 nan 0.000 0.449 61 K N 0.162 120.555 120.400 -0.011 0.000 2.057 61 K HA -0.109 4.253 4.320 0.071 0.000 0.207 61 K C 2.281 178.880 176.600 -0.001 0.000 1.049 61 K CA 1.450 57.728 56.287 -0.015 0.000 0.931 61 K CB -0.391 32.092 32.500 -0.030 0.000 0.714 61 K HN 0.475 nan 8.250 nan 0.000 0.440 62 A N 0.734 123.549 122.820 -0.009 0.000 1.898 62 A HA -0.204 4.158 4.320 0.071 0.000 0.216 62 A C 1.942 179.574 177.584 0.081 0.000 1.181 62 A CA 1.667 53.712 52.037 0.012 0.000 0.620 62 A CB -0.678 18.307 19.000 -0.025 0.000 0.819 62 A HN 0.322 nan 8.150 nan 0.000 0.442 63 H N -0.287 118.796 119.070 0.022 0.000 2.357 63 H HA 0.000 4.569 4.556 0.022 0.000 0.301 63 H C 2.200 177.596 175.328 0.115 0.000 1.082 63 H CA 1.680 57.810 56.048 0.136 0.000 1.342 63 H CB -0.576 29.378 29.762 0.321 0.000 1.389 63 H HN 0.344 nan 8.280 nan 0.000 0.511 64 G N 0.404 109.224 108.800 0.033 0.000 2.440 64 G HA2 -0.342 3.661 3.960 0.071 0.000 0.218 64 G HA3 -0.342 3.661 3.960 0.071 0.000 0.218 64 G C 1.719 176.600 174.900 -0.030 0.000 1.154 64 G CA 0.901 45.982 45.100 -0.032 0.000 0.767 64 G HN 0.478 nan 8.290 nan 0.000 0.552 65 K N 0.553 120.949 120.400 -0.007 0.000 2.063 65 K HA -0.128 4.234 4.320 0.071 0.000 0.208 65 K C 2.386 179.001 176.600 0.026 0.000 1.048 65 K CA 1.683 57.978 56.287 0.012 0.000 0.928 65 K CB -0.217 32.291 32.500 0.013 0.000 0.713 65 K HN 0.294 nan 8.250 nan 0.000 0.442 66 K N 0.340 120.739 120.400 -0.002 0.000 2.025 66 K HA -0.093 4.270 4.320 0.071 0.000 0.207 66 K C 1.966 178.576 176.600 0.016 0.000 1.049 66 K CA 1.326 57.623 56.287 0.016 0.000 0.933 66 K CB 0.041 32.556 32.500 0.025 0.000 0.714 66 K HN 0.038 nan 8.250 nan 0.000 0.438 67 V N 1.548 121.407 119.914 -0.091 0.000 2.261 67 V HA -0.254 3.908 4.120 0.071 0.000 0.246 67 V C 2.297 178.464 176.094 0.122 0.000 1.047 67 V CA 1.480 63.776 62.300 -0.007 0.000 1.015 67 V CB -0.354 31.415 31.823 -0.089 0.000 0.642 67 V HN 0.311 nan 8.190 nan 0.000 0.446 68 L N 0.827 122.119 121.223 0.114 0.000 2.217 68 L HA 0.063 4.446 4.340 0.071 0.000 0.211 68 L C 2.305 179.385 176.870 0.350 0.000 1.107 68 L CA 1.883 56.863 54.840 0.233 0.000 0.783 68 L CB -1.060 41.102 42.059 0.172 0.000 0.919 68 L HN 0.302 nan 8.230 nan 0.000 0.442 69 G N -1.153 107.789 108.800 0.236 0.000 2.418 69 G HA2 -0.267 3.736 3.960 0.071 0.000 0.217 69 G HA3 -0.267 3.736 3.960 0.071 0.000 0.217 69 G C 1.631 176.681 174.900 0.250 0.000 1.158 69 G CA 0.711 45.949 45.100 0.231 0.000 0.771 69 G HN 0.530 nan 8.290 nan 0.000 0.545 70 A N 0.306 123.273 122.820 0.245 0.000 1.898 70 A HA 0.084 4.446 4.320 0.071 0.000 0.216 70 A C 2.173 179.986 177.584 0.382 0.000 1.181 70 A CA 1.519 53.719 52.037 0.272 0.000 0.620 70 A CB -0.545 18.631 19.000 0.294 0.000 0.819 70 A HN 0.416 nan 8.150 nan 0.000 0.442 71 F N 0.770 120.861 119.950 0.236 0.000 2.134 71 F HA -0.154 4.433 4.527 0.100 0.000 0.299 71 F C 2.700 178.565 175.800 0.109 0.000 1.097 71 F CA 1.830 59.942 58.000 0.186 0.000 1.264 71 F CB -0.280 38.780 39.000 0.100 0.000 1.001 71 F HN 0.246 nan 8.300 nan 0.000 0.479 72 S N 0.016 115.935 115.700 0.366 0.000 2.368 72 S HA -0.209 4.303 4.470 0.071 0.000 0.225 72 S C 1.813 176.447 174.600 0.057 0.000 1.030 72 S CA 1.837 60.195 58.200 0.263 0.000 0.999 72 S CB -0.621 62.971 63.200 0.654 0.000 0.844 72 S HN 0.493 nan 8.310 nan 0.000 0.459 73 D N 0.835 121.302 120.400 0.111 0.000 2.144 73 D HA -0.019 4.663 4.640 0.071 0.000 0.199 73 D C 2.097 178.394 176.300 -0.006 0.000 0.984 73 D CA 1.202 55.233 54.000 0.053 0.000 0.834 73 D CB -1.073 39.761 40.800 0.056 0.000 0.955 73 D HN 0.557 nan 8.370 nan 0.000 0.465 74 G N 0.942 109.714 108.800 -0.047 0.000 2.462 74 G HA2 -0.199 3.804 3.960 0.071 0.000 0.220 74 G HA3 -0.199 3.804 3.960 0.071 0.000 0.220 74 G C 1.677 176.488 174.900 -0.150 0.000 1.121 74 G CA 0.161 45.215 45.100 -0.077 0.000 0.758 74 G HN 0.278 nan 8.290 nan 0.000 0.559 75 L N 0.401 121.435 121.223 -0.315 0.000 2.362 75 L HA 0.005 4.387 4.340 0.071 0.000 0.219 75 L C 3.069 179.771 176.870 -0.279 0.000 1.134 75 L CA 0.677 55.287 54.840 -0.384 0.000 0.807 75 L CB -0.241 41.482 42.059 -0.560 0.000 0.927 75 L HN 0.322 nan 8.230 nan 0.000 0.447 76 A N -1.251 121.401 122.820 -0.280 0.000 2.169 76 A HA -0.065 4.297 4.320 0.071 0.000 0.212 76 A C 0.676 177.875 177.584 -0.641 0.000 1.153 76 A CA 0.556 52.335 52.037 -0.430 0.000 0.756 76 A CB -0.495 18.213 19.000 -0.486 0.000 0.813 76 A HN 0.513 nan 8.150 nan 0.000 0.471 77 H N -1.091 117.893 119.070 -0.144 0.000 2.674 77 H HA 0.374 4.971 4.556 0.069 0.000 0.235 77 H C 0.812 176.068 175.328 -0.120 0.000 1.330 77 H CA -0.369 55.601 56.048 -0.130 0.000 1.052 77 H CB 0.144 29.810 29.762 -0.160 0.000 1.954 77 H HN 0.226 nan 8.280 nan 0.000 0.566 78 L N -0.190 120.989 121.223 -0.074 0.000 2.261 78 L HA -0.151 4.231 4.340 0.071 0.000 0.216 78 L C 1.102 177.946 176.870 -0.043 0.000 1.114 78 L CA 1.155 55.947 54.840 -0.081 0.000 0.777 78 L CB 0.084 42.070 42.059 -0.122 0.000 0.910 78 L HN 0.406 nan 8.230 nan 0.000 0.440 79 D N -0.577 119.810 120.400 -0.021 0.000 2.348 79 D HA -0.006 4.676 4.640 0.071 0.000 0.211 79 D C 0.649 176.947 176.300 -0.003 0.000 0.998 79 D CA 0.636 54.635 54.000 -0.002 0.000 0.873 79 D CB 0.175 40.976 40.800 0.001 0.000 0.925 79 D HN 0.229 nan 8.370 nan 0.000 0.524 80 N N 0.434 119.134 118.700 -0.000 0.000 2.646 80 N HA 0.142 4.924 4.740 0.071 0.000 0.303 80 N C 1.035 176.528 175.510 -0.029 0.000 1.921 80 N CA 0.039 53.078 53.050 -0.019 0.000 0.872 80 N CB 1.118 39.594 38.487 -0.019 0.000 1.327 80 N HN 0.084 nan 8.380 nan 0.000 0.492 81 L N 0.326 121.547 121.223 -0.004 0.000 2.093 81 L HA -0.080 4.302 4.340 0.071 0.000 0.208 81 L C 2.227 179.153 176.870 0.092 0.000 1.085 81 L CA 1.254 56.141 54.840 0.078 0.000 0.755 81 L CB -0.110 42.002 42.059 0.089 0.000 0.904 81 L HN 0.103 nan 8.230 nan 0.000 0.435 82 K N 0.182 120.578 120.400 -0.007 0.000 2.032 82 K HA -0.143 4.220 4.320 0.071 0.000 0.209 82 K C 2.155 178.762 176.600 0.012 0.000 1.048 82 K CA 1.486 57.757 56.287 -0.026 0.000 0.927 82 K CB -0.556 31.812 32.500 -0.220 0.000 0.712 82 K HN 0.395 nan 8.250 nan 0.000 0.441 83 G N 0.386 109.161 108.800 -0.041 0.000 2.408 83 G HA2 -0.215 3.787 3.960 0.071 0.000 0.217 83 G HA3 -0.215 3.787 3.960 0.071 0.000 0.217 83 G C 1.451 176.265 174.900 -0.144 0.000 1.150 83 G CA 1.197 46.258 45.100 -0.066 0.000 0.776 83 G HN 0.225 nan 8.290 nan 0.000 0.542 84 T N 0.782 115.192 114.554 -0.240 0.000 2.821 84 T HA -0.037 4.356 4.350 0.071 0.000 0.267 84 T C 1.590 175.936 174.700 -0.589 0.000 1.046 84 T CA 0.774 62.578 62.100 -0.492 0.000 1.139 84 T CB -0.240 68.233 68.868 -0.658 0.000 0.871 84 T HN 0.244 nan 8.240 nan 0.000 0.454 85 F N 0.685 120.580 119.950 -0.092 0.000 2.693 85 F HA 0.529 5.105 4.527 0.082 0.000 0.303 85 F C 2.050 177.832 175.800 -0.031 0.000 1.097 85 F CA -0.735 57.220 58.000 -0.075 0.000 1.330 85 F CB -0.499 38.429 39.000 -0.119 0.000 1.067 85 F HN 0.078 nan 8.300 nan 0.000 0.565 86 A N 0.100 122.975 122.820 0.093 0.000 1.873 86 A HA -0.217 4.145 4.320 0.071 0.000 0.218 86 A C 2.331 179.966 177.584 0.085 0.000 1.193 86 A CA 2.622 54.721 52.037 0.102 0.000 0.629 86 A CB -1.183 17.856 19.000 0.066 0.000 0.826 86 A HN 0.309 nan 8.150 nan 0.000 0.447 87 T N 0.434 115.017 114.554 0.049 0.000 2.746 87 T HA -0.092 4.300 4.350 0.071 0.000 0.267 87 T C 1.787 176.549 174.700 0.102 0.000 1.039 87 T CA 1.497 63.627 62.100 0.050 0.000 1.142 87 T CB -0.372 68.508 68.868 0.020 0.000 0.866 87 T HN 0.359 nan 8.240 nan 0.000 0.444 88 L N 0.808 122.121 121.223 0.150 0.000 2.141 88 L HA -0.051 4.331 4.340 0.071 0.000 0.209 88 L C 2.862 179.912 176.870 0.300 0.000 1.094 88 L CA 0.836 55.831 54.840 0.259 0.000 0.763 88 L CB -0.537 41.700 42.059 0.297 0.000 0.908 88 L HN 0.302 nan 8.230 nan 0.000 0.437 89 S N -0.035 115.782 115.700 0.194 0.000 2.356 89 S HA -0.203 4.309 4.470 0.071 0.000 0.223 89 S C 1.830 176.526 174.600 0.159 0.000 1.032 89 S CA 1.345 59.669 58.200 0.206 0.000 1.005 89 S CB -0.062 63.258 63.200 0.201 0.000 0.867 89 S HN 0.418 nan 8.310 nan 0.000 0.449 90 E N 0.219 120.477 120.200 0.096 0.000 2.110 90 E HA -0.150 4.243 4.350 0.071 0.000 0.193 90 E C 2.073 178.671 176.600 -0.003 0.000 0.988 90 E CA 1.266 57.680 56.400 0.023 0.000 0.804 90 E CB -0.279 29.434 29.700 0.022 0.000 0.745 90 E HN 0.454 nan 8.360 nan 0.000 0.458 91 L N 0.505 121.759 121.223 0.053 0.000 2.017 91 L HA -0.177 4.205 4.340 0.071 0.000 0.208 91 L C 1.958 178.777 176.870 -0.085 0.000 1.073 91 L CA 2.009 56.845 54.840 -0.007 0.000 0.745 91 L CB -0.456 41.621 42.059 0.030 0.000 0.894 91 L HN 0.065 nan 8.230 nan 0.000 0.432 92 H N -1.978 117.102 119.070 0.018 0.000 2.421 92 H HA -0.156 4.433 4.556 0.054 0.000 0.298 92 H C 2.356 177.621 175.328 -0.105 0.000 1.087 92 H CA 1.752 57.850 56.048 0.085 0.000 1.330 92 H CB -0.441 29.569 29.762 0.414 0.000 1.388 92 H HN 0.579 nan 8.280 nan 0.000 0.526 93 C N 0.257 119.343 119.300 -0.357 0.000 2.576 93 C HA -0.071 4.431 4.460 0.071 0.000 0.281 93 C C 2.230 177.020 174.990 -0.334 0.000 1.292 93 C CA 0.889 59.467 59.018 -0.733 0.000 1.697 93 C CB -0.426 26.551 27.740 -1.272 0.000 2.109 93 C HN 0.524 nan 8.230 nan 0.000 0.497 94 D N 0.629 120.898 120.400 -0.217 0.000 2.123 94 D HA -0.054 4.628 4.640 0.071 0.000 0.200 94 D C 2.195 178.349 176.300 -0.244 0.000 0.976 94 D CA 1.191 55.123 54.000 -0.114 0.000 0.831 94 D CB -0.273 40.525 40.800 -0.004 0.000 0.974 94 D HN 0.525 nan 8.370 nan 0.000 0.469 95 K N -0.036 120.179 120.400 -0.308 0.000 2.287 95 K HA 0.223 4.585 4.320 0.071 0.000 0.199 95 K C 2.186 178.459 176.600 -0.544 0.000 1.061 95 K CA 0.114 56.196 56.287 -0.342 0.000 0.976 95 K CB 0.020 32.421 32.500 -0.166 0.000 0.898 95 K HN 0.179 nan 8.250 nan 0.000 0.492 96 L N 0.760 121.710 121.223 -0.455 0.000 2.509 96 L HA 0.105 4.488 4.340 0.071 0.000 0.222 96 L C -0.228 176.516 176.870 -0.210 0.000 1.123 96 L CA 0.074 54.728 54.840 -0.309 0.000 0.856 96 L CB -0.618 41.285 42.059 -0.260 0.000 0.985 96 L HN 0.311 nan 8.230 nan 0.000 0.456 97 H N -0.890 118.209 119.070 0.048 0.000 2.713 97 H HA -0.114 4.485 4.556 0.071 0.000 0.311 97 H C -0.107 175.358 175.328 0.230 0.000 1.175 97 H CA 0.173 56.285 56.048 0.107 0.000 1.143 97 H CB -2.172 27.640 29.762 0.084 0.000 1.434 97 H HN 0.074 nan 8.280 nan 0.000 0.418 98 V N 1.523 121.564 119.914 0.212 0.000 2.432 98 V HA 0.010 4.173 4.120 0.071 0.000 0.271 98 V C 1.145 177.234 176.094 -0.008 0.000 1.046 98 V CA -0.484 61.790 62.300 -0.042 0.000 0.945 98 V CB 1.698 33.425 31.823 -0.161 0.000 0.992 98 V HN 0.296 nan 8.190 nan 0.000 0.471 99 D N 8.642 128.985 120.400 -0.095 0.000 2.434 99 D HA 0.035 4.718 4.640 0.071 0.000 0.252 99 D C -1.100 174.948 176.300 -0.420 0.000 1.185 99 D CA -1.508 52.439 54.000 -0.087 0.000 0.886 99 D CB 1.747 42.584 40.800 0.062 0.000 1.148 99 D HN 0.291 nan 8.370 nan 0.000 0.483 100 P HA -0.149 nan 4.420 nan 0.000 0.222 100 P C 0.994 178.014 177.300 -0.467 0.000 1.147 100 P CA 0.670 63.377 63.100 -0.654 0.000 0.790 100 P CB 0.461 31.811 31.700 -0.584 0.000 0.780 101 E N 0.651 120.674 120.200 -0.295 0.000 2.265 101 E HA -0.150 4.243 4.350 0.071 0.000 0.196 101 E C 1.804 178.260 176.600 -0.241 0.000 0.996 101 E CA 0.932 57.219 56.400 -0.188 0.000 0.832 101 E CB -0.863 28.777 29.700 -0.100 0.000 0.756 101 E HN 0.106 nan 8.360 nan 0.000 0.491 102 N N -0.307 118.161 118.700 -0.386 0.000 2.289 102 N HA -0.143 4.639 4.740 0.071 0.000 0.184 102 N C 1.168 176.493 175.510 -0.307 0.000 1.016 102 N CA 0.852 53.673 53.050 -0.380 0.000 0.872 102 N CB -0.246 37.938 38.487 -0.505 0.000 0.973 102 N HN 0.248 nan 8.380 nan 0.000 0.433 103 F N 1.334 121.202 119.950 -0.137 0.000 2.186 103 F HA -0.004 4.545 4.527 0.037 0.000 0.299 103 F C 2.361 178.099 175.800 -0.104 0.000 1.090 103 F CA 0.657 58.579 58.000 -0.131 0.000 1.307 103 F CB -0.539 38.363 39.000 -0.164 0.000 1.019 103 F HN -0.093 nan 8.300 nan 0.000 0.489 104 R N 0.289 120.818 120.500 0.048 0.000 2.075 104 R HA -0.068 4.314 4.340 0.071 0.000 0.232 104 R C 2.256 178.535 176.300 -0.036 0.000 1.126 104 R CA 1.032 57.137 56.100 0.008 0.000 0.963 104 R CB -0.829 29.460 30.300 -0.018 0.000 0.858 104 R HN 0.257 nan 8.270 nan 0.000 0.435 105 L N 0.039 121.192 121.223 -0.117 0.000 2.046 105 L HA -0.178 4.204 4.340 0.071 0.000 0.208 105 L C 2.220 179.044 176.870 -0.077 0.000 1.077 105 L CA 0.850 55.567 54.840 -0.205 0.000 0.747 105 L CB -0.510 41.278 42.059 -0.452 0.000 0.896 105 L HN 0.198 nan 8.230 nan 0.000 0.432 106 L N 0.307 121.506 121.223 -0.040 0.000 2.083 106 L HA -0.066 4.317 4.340 0.071 0.000 0.209 106 L C 2.337 179.203 176.870 -0.006 0.000 1.083 106 L CA 2.003 56.844 54.840 0.002 0.000 0.752 106 L CB -1.040 41.034 42.059 0.025 0.000 0.899 106 L HN 0.133 nan 8.230 nan 0.000 0.433 107 G N -0.592 108.214 108.800 0.010 0.000 2.446 107 G HA2 -0.326 3.677 3.960 0.071 0.000 0.217 107 G HA3 -0.326 3.677 3.960 0.071 0.000 0.217 107 G C 1.435 176.364 174.900 0.049 0.000 1.168 107 G CA 0.895 46.011 45.100 0.026 0.000 0.771 107 G HN 0.464 nan 8.290 nan 0.000 0.551 108 N N 0.344 119.076 118.700 0.054 0.000 2.188 108 N HA -0.086 4.696 4.740 0.071 0.000 0.184 108 N C 2.321 177.878 175.510 0.078 0.000 1.018 108 N CA 1.067 54.165 53.050 0.079 0.000 0.858 108 N CB -0.533 38.001 38.487 0.079 0.000 0.989 108 N HN 0.206 nan 8.380 nan 0.000 0.426 109 V N 1.478 121.438 119.914 0.077 0.000 2.343 109 V HA -0.162 4.000 4.120 0.071 0.000 0.247 109 V C 2.356 178.450 176.094 0.001 0.000 1.051 109 V CA 0.978 63.313 62.300 0.059 0.000 1.036 109 V CB -0.542 31.329 31.823 0.079 0.000 0.654 109 V HN 0.198 nan 8.190 nan 0.000 0.451 110 L N 0.093 121.303 121.223 -0.022 0.000 2.046 110 L HA -0.111 4.271 4.340 0.071 0.000 0.208 110 L C 2.351 179.184 176.870 -0.061 0.000 1.077 110 L CA 1.873 56.674 54.840 -0.065 0.000 0.747 110 L CB -0.579 41.401 42.059 -0.133 0.000 0.896 110 L HN 0.116 nan 8.230 nan 0.000 0.432 111 V N -0.971 118.947 119.914 0.007 0.000 2.332 111 V HA -0.364 3.799 4.120 0.071 0.000 0.248 111 V C 2.653 178.695 176.094 -0.085 0.000 1.055 111 V CA 1.938 64.253 62.300 0.026 0.000 1.038 111 V CB -0.858 31.091 31.823 0.210 0.000 0.651 111 V HN 0.672 nan 8.190 nan 0.000 0.450 112 C N -0.764 118.524 119.300 -0.020 0.000 2.425 112 C HA -0.097 4.405 4.460 0.071 0.000 0.277 112 C C 2.735 177.684 174.990 -0.068 0.000 1.280 112 C CA 0.817 59.819 59.018 -0.028 0.000 1.744 112 C CB -0.823 26.912 27.740 -0.007 0.000 1.989 112 C HN 0.453 nan 8.230 nan 0.000 0.491 113 V N 1.005 120.874 119.914 -0.076 0.000 2.343 113 V HA -0.209 3.953 4.120 0.071 0.000 0.247 113 V C 2.321 178.356 176.094 -0.097 0.000 1.051 113 V CA 1.780 64.049 62.300 -0.052 0.000 1.036 113 V CB -0.615 31.167 31.823 -0.069 0.000 0.654 113 V HN 0.550 nan 8.190 nan 0.000 0.451 114 L N 0.145 121.225 121.223 -0.239 0.000 2.017 114 L HA -0.156 4.226 4.340 0.071 0.000 0.208 114 L C 2.779 179.355 176.870 -0.489 0.000 1.073 114 L CA 1.666 56.305 54.840 -0.334 0.000 0.745 114 L CB -0.902 40.706 42.059 -0.752 0.000 0.894 114 L HN 0.354 nan 8.230 nan 0.000 0.432 115 A N -1.019 121.383 122.820 -0.696 0.000 1.902 115 A HA -0.286 4.076 4.320 0.071 0.000 0.217 115 A C 2.248 179.832 177.584 0.001 0.000 1.181 115 A CA 1.801 53.679 52.037 -0.265 0.000 0.623 115 A CB -1.028 17.992 19.000 0.034 0.000 0.818 115 A HN 0.537 nan 8.150 nan 0.000 0.443 116 H N -2.197 116.810 119.070 -0.105 0.000 2.321 116 H HA -0.226 4.370 4.556 0.067 0.000 0.300 116 H C 2.221 177.489 175.328 -0.100 0.000 1.087 116 H CA 2.004 58.009 56.048 -0.072 0.000 1.319 116 H CB -0.069 29.652 29.762 -0.068 0.000 1.379 116 H HN 0.709 nan 8.280 nan 0.000 0.501 117 H N -0.430 118.454 119.070 -0.311 0.000 2.357 117 H HA -0.098 4.503 4.556 0.075 0.000 0.301 117 H C 1.596 176.556 175.328 -0.613 0.000 1.082 117 H CA 2.036 57.741 56.048 -0.571 0.000 1.342 117 H CB -0.258 29.093 29.762 -0.684 0.000 1.389 117 H HN 0.245 nan 8.280 nan 0.000 0.511 118 F N -0.240 119.578 119.950 -0.220 0.000 2.664 118 F HA 0.214 4.780 4.527 0.065 0.000 0.296 118 F C 2.074 177.823 175.800 -0.085 0.000 1.125 118 F CA 0.723 58.618 58.000 -0.174 0.000 1.444 118 F CB -0.211 38.770 39.000 -0.032 0.000 1.114 118 F HN 0.477 nan 8.300 nan 0.000 0.576 119 G N 0.749 109.598 108.800 0.082 0.000 2.583 119 G HA2 -0.445 3.557 3.960 0.071 0.000 0.292 119 G HA3 -0.445 3.557 3.960 0.071 0.000 0.292 119 G C 1.271 176.266 174.900 0.158 0.000 1.203 119 G CA 0.546 45.698 45.100 0.087 0.000 0.987 119 G HN 0.256 nan 8.290 nan 0.000 0.554 120 K N 1.068 121.534 120.400 0.109 0.000 2.152 120 K HA -0.104 4.258 4.320 0.071 0.000 0.206 120 K C 2.436 179.109 176.600 0.120 0.000 1.048 120 K CA 2.033 58.382 56.287 0.104 0.000 0.933 120 K CB -0.240 32.298 32.500 0.063 0.000 0.721 120 K HN 0.661 nan 8.250 nan 0.000 0.447 121 E N -0.495 119.790 120.200 0.142 0.000 2.338 121 E HA -0.159 4.233 4.350 0.071 0.000 0.197 121 E C 0.265 176.965 176.600 0.167 0.000 1.007 121 E CA 0.330 56.807 56.400 0.129 0.000 0.849 121 E CB -0.082 29.693 29.700 0.125 0.000 0.774 121 E HN 0.154 nan 8.360 nan 0.000 0.506 122 F N 3.161 123.150 119.950 0.065 0.000 2.626 122 F HA 0.058 4.630 4.527 0.076 0.000 0.353 122 F C 0.522 176.357 175.800 0.058 0.000 1.230 122 F CA -0.582 57.451 58.000 0.054 0.000 1.298 122 F CB -0.546 38.507 39.000 0.089 0.000 1.670 122 F HN -0.195 nan 8.300 nan 0.000 0.633 123 T N 1.714 116.213 114.554 -0.092 0.000 2.748 123 T HA 0.179 4.571 4.350 0.071 0.000 0.304 123 T C -1.564 173.023 174.700 -0.189 0.000 1.041 123 T CA -1.296 60.752 62.100 -0.087 0.000 1.033 123 T CB 0.921 69.758 68.868 -0.050 0.000 0.995 123 T HN 0.177 nan 8.240 nan 0.000 0.536 124 P HA -0.030 nan 4.420 nan 0.000 0.215 124 P C -1.442 175.790 177.300 -0.113 0.000 1.157 124 P CA 1.318 64.362 63.100 -0.093 0.000 0.874 124 P CB -1.095 30.584 31.700 -0.035 0.000 0.790 125 P HA -0.102 nan 4.420 nan 0.000 0.216 125 P C 1.587 178.827 177.300 -0.100 0.000 1.153 125 P CA 1.059 64.116 63.100 -0.073 0.000 0.848 125 P CB -0.485 31.187 31.700 -0.047 0.000 0.787 126 V N 0.084 119.905 119.914 -0.156 0.000 2.343 126 V HA -0.277 3.885 4.120 0.071 0.000 0.247 126 V C 2.767 178.721 176.094 -0.234 0.000 1.051 126 V CA 1.974 64.184 62.300 -0.150 0.000 1.036 126 V CB -1.274 30.441 31.823 -0.181 0.000 0.654 126 V HN 0.185 nan 8.190 nan 0.000 0.451 127 Q N 0.070 119.512 119.800 -0.596 0.000 2.061 127 Q HA -0.253 4.129 4.340 0.071 0.000 0.204 127 Q C 2.268 178.237 176.000 -0.051 0.000 0.984 127 Q CA 2.259 57.766 55.803 -0.493 0.000 0.846 127 Q CB -0.337 28.184 28.738 -0.361 0.000 0.902 127 Q HN 0.617 nan 8.270 nan 0.000 0.421 128 A N 0.725 123.512 122.820 -0.055 0.000 1.940 128 A HA -0.171 4.191 4.320 0.071 0.000 0.219 128 A C 2.277 179.869 177.584 0.013 0.000 1.176 128 A CA 1.864 53.900 52.037 -0.002 0.000 0.631 128 A CB -1.014 17.976 19.000 -0.018 0.000 0.814 128 A HN 0.597 nan 8.150 nan 0.000 0.446 129 A N -1.595 121.222 122.820 -0.006 0.000 1.902 129 A HA -0.076 4.286 4.320 0.071 0.000 0.217 129 A C 2.088 179.629 177.584 -0.071 0.000 1.181 129 A CA 1.524 53.527 52.037 -0.056 0.000 0.623 129 A CB -0.795 18.148 19.000 -0.096 0.000 0.818 129 A HN 0.582 nan 8.150 nan 0.000 0.443 130 Y N 0.234 120.568 120.300 0.058 0.000 2.293 130 Y HA -0.197 4.393 4.550 0.067 0.000 0.291 130 Y C 2.839 178.818 175.900 0.132 0.000 1.137 130 Y CA 1.644 59.834 58.100 0.151 0.000 1.202 130 Y CB -0.027 38.622 38.460 0.315 0.000 0.990 130 Y HN 0.323 nan 8.280 nan 0.000 0.537 131 Q N 0.513 120.447 119.800 0.223 0.000 2.124 131 Q HA -0.190 4.193 4.340 0.071 0.000 0.202 131 Q C 1.985 178.035 176.000 0.083 0.000 0.977 131 Q CA 1.370 57.264 55.803 0.151 0.000 0.850 131 Q CB -0.277 28.525 28.738 0.107 0.000 0.901 131 Q HN 0.530 nan 8.270 nan 0.000 0.429 132 K N 0.056 120.477 120.400 0.035 0.000 2.057 132 K HA -0.077 4.285 4.320 0.071 0.000 0.207 132 K C 2.233 178.819 176.600 -0.023 0.000 1.049 132 K CA 1.183 57.464 56.287 -0.010 0.000 0.931 132 K CB -0.068 32.410 32.500 -0.037 0.000 0.714 132 K HN -0.006 nan 8.250 nan 0.000 0.440 133 V N 1.586 121.481 119.914 -0.033 0.000 2.295 133 V HA -0.222 3.940 4.120 0.071 0.000 0.246 133 V C 2.428 178.545 176.094 0.038 0.000 1.049 133 V CA 1.943 64.209 62.300 -0.058 0.000 1.024 133 V CB -0.591 31.150 31.823 -0.137 0.000 0.648 133 V HN 0.236 nan 8.190 nan 0.000 0.447 134 V N -0.836 119.176 119.914 0.163 0.000 2.626 134 V HA -0.076 4.087 4.120 0.071 0.000 0.252 134 V C 2.435 178.576 176.094 0.079 0.000 1.067 134 V CA 1.729 64.146 62.300 0.195 0.000 1.081 134 V CB -1.277 30.674 31.823 0.214 0.000 0.686 134 V HN 0.377 nan 8.190 nan 0.000 0.468 135 A N 1.517 124.364 122.820 0.046 0.000 1.898 135 A HA 0.102 4.465 4.320 0.071 0.000 0.216 135 A C 2.399 179.967 177.584 -0.027 0.000 1.181 135 A CA 1.826 53.869 52.037 0.010 0.000 0.620 135 A CB -1.474 17.528 19.000 0.003 0.000 0.819 135 A HN 0.665 nan 8.150 nan 0.000 0.442 136 G N -0.523 108.249 108.800 -0.046 0.000 2.418 136 G HA2 -0.112 3.890 3.960 0.071 0.000 0.217 136 G HA3 -0.112 3.890 3.960 0.071 0.000 0.217 136 G C 1.505 176.341 174.900 -0.106 0.000 1.158 136 G CA 1.271 46.325 45.100 -0.077 0.000 0.771 136 G HN 0.310 nan 8.290 nan 0.000 0.545 137 V N 1.489 121.319 119.914 -0.140 0.000 2.343 137 V HA -0.110 4.052 4.120 0.071 0.000 0.247 137 V C 3.314 179.204 176.094 -0.340 0.000 1.051 137 V CA 1.999 64.106 62.300 -0.322 0.000 1.036 137 V CB -0.802 30.820 31.823 -0.335 0.000 0.654 137 V HN 0.474 nan 8.190 nan 0.000 0.451 138 A N 0.268 122.992 122.820 -0.161 0.000 1.902 138 A HA -0.273 4.090 4.320 0.071 0.000 0.217 138 A C 2.221 179.750 177.584 -0.092 0.000 1.181 138 A CA 2.018 53.995 52.037 -0.100 0.000 0.623 138 A CB -0.850 18.176 19.000 0.044 0.000 0.818 138 A HN 0.643 nan 8.150 nan 0.000 0.443 139 N N 0.368 119.029 118.700 -0.066 0.000 2.120 139 N HA -0.151 4.631 4.740 0.071 0.000 0.188 139 N C 1.920 177.416 175.510 -0.024 0.000 1.024 139 N CA 1.449 54.480 53.050 -0.032 0.000 0.852 139 N CB -0.215 38.251 38.487 -0.035 0.000 1.003 139 N HN 0.365 nan 8.380 nan 0.000 0.424 140 A N 1.468 124.243 122.820 -0.075 0.000 1.902 140 A HA -0.037 4.325 4.320 0.071 0.000 0.217 140 A C 2.350 179.921 177.584 -0.021 0.000 1.181 140 A CA 0.747 52.776 52.037 -0.014 0.000 0.623 140 A CB -0.644 18.375 19.000 0.032 0.000 0.818 140 A HN 0.339 nan 8.150 nan 0.000 0.443 141 L N -1.078 119.975 121.223 -0.284 0.000 2.201 141 L HA -0.098 4.284 4.340 0.071 0.000 0.212 141 L C 2.689 179.484 176.870 -0.126 0.000 1.105 141 L CA 0.832 55.399 54.840 -0.455 0.000 0.775 141 L CB -0.206 41.019 42.059 -1.390 0.000 0.913 141 L HN 0.436 nan 8.230 nan 0.000 0.440 142 A N -2.087 120.722 122.820 -0.018 0.000 2.238 142 A HA -0.115 4.247 4.320 0.071 0.000 0.210 142 A C 2.063 179.770 177.584 0.206 0.000 1.179 142 A CA 0.118 52.170 52.037 0.024 0.000 0.827 142 A CB -0.694 18.265 19.000 -0.068 0.000 0.856 142 A HN 0.429 nan 8.150 nan 0.000 0.488 143 H N 0.496 119.638 119.070 0.120 0.000 2.387 143 H HA -0.024 4.572 4.556 0.068 0.000 0.299 143 H C 0.648 176.081 175.328 0.175 0.000 1.090 143 H CA 1.332 57.450 56.048 0.117 0.000 1.332 143 H CB 0.245 30.046 29.762 0.065 0.000 1.386 143 H HN 0.197 nan 8.280 nan 0.000 0.516 144 K N 0.710 121.167 120.400 0.095 0.000 2.458 144 K HA 0.005 4.368 4.320 0.071 0.000 0.194 144 K C -0.382 176.336 176.600 0.196 0.000 1.024 144 K CA -0.180 56.134 56.287 0.045 0.000 1.108 144 K CB -0.343 32.199 32.500 0.071 0.000 0.846 144 K HN 0.222 nan 8.250 nan 0.000 0.518 145 Y N 1.685 122.037 120.300 0.086 0.000 2.457 145 Y HA 0.021 4.609 4.550 0.064 0.000 0.341 145 Y C 1.182 177.173 175.900 0.150 0.000 1.240 145 Y CA 0.146 58.321 58.100 0.125 0.000 1.437 145 Y CB 0.442 38.953 38.460 0.085 0.000 1.328 145 Y HN 0.317 nan 8.280 nan 0.000 0.588 146 H N 0.000 119.132 119.070 0.104 0.000 2.539 146 H HA 0.000 4.598 4.556 0.070 0.000 0.296 146 H CA 0.000 56.084 56.048 0.060 0.000 1.023 146 H CB 0.000 29.769 29.762 0.012 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496