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 2q1z_1_D DATA FIRST_RESID 2 DATA SEQUENCE TIRHHVSDAL LTAYAAGTLS EAFSLVVATH LSLCDECRAR AGALDAVGGS DATA SEQUENCE LMEETAPVAL SEGSLASVMA QLDXXXXXXX XXXXXDPRAP APLADYVGRR DATA SEQUENCE LEDVRWRTLG GGVRQAILPT GGEAIARLLW IPGGQAVPDH GHRGLELTLV DATA SEQUENCE LQGAFRDETD RFGAGDIEIA DQELEHTPVA ERGLDCICLA ATD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.700 174.700 0.000 0.000 1.109 2 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 2 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 3 I N 1.791 122.371 120.570 0.016 0.000 2.389 3 I HA 0.653 4.823 4.170 -0.000 0.000 0.288 3 I C 1.230 177.300 176.117 -0.080 0.000 0.999 3 I CA -0.642 60.667 61.300 0.015 0.000 1.129 3 I CB 1.667 39.732 38.000 0.109 0.000 1.288 3 I HN 0.835 nan 8.210 nan 0.000 0.444 4 R N 3.380 123.731 120.500 -0.247 0.000 2.344 4 R HA 0.272 4.612 4.340 -0.000 0.000 0.209 4 R C 0.099 175.909 176.300 -0.817 0.000 0.886 4 R CA 0.428 56.252 56.100 -0.460 0.000 1.040 4 R CB -0.308 29.694 30.300 -0.496 0.000 1.114 4 R HN 0.697 nan 8.270 nan 0.000 0.547 5 H N 0.617 119.383 119.070 -0.506 0.000 2.481 5 H HA 0.668 5.224 4.556 -0.000 0.000 0.333 5 H C -0.688 174.331 175.328 -0.515 0.000 1.066 5 H CA -0.596 55.212 56.048 -0.399 0.000 1.209 5 H CB 1.095 30.809 29.762 -0.080 0.000 1.445 5 H HN 0.401 nan 8.280 nan 0.000 0.488 6 H N 0.711 119.837 119.070 0.094 0.000 2.907 6 H HA 0.286 4.842 4.556 -0.000 0.000 0.361 6 H C -0.335 174.953 175.328 -0.067 0.000 1.194 6 H CA -1.003 55.052 56.048 0.012 0.000 1.152 6 H CB 1.173 31.010 29.762 0.124 0.000 1.867 6 H HN 0.286 nan 8.280 nan 0.000 0.561 7 V N 1.799 121.739 119.914 0.043 0.000 2.715 7 V HA 0.023 4.143 4.120 -0.000 0.000 0.299 7 V C 0.865 176.997 176.094 0.062 0.000 1.054 7 V CA -0.355 61.951 62.300 0.010 0.000 1.077 7 V CB 0.856 32.679 31.823 0.000 0.000 0.972 7 V HN 0.844 nan 8.190 nan 0.000 0.484 8 S N 2.615 118.345 115.700 0.050 0.000 2.533 8 S HA 0.013 4.483 4.470 -0.000 0.000 0.282 8 S C 1.016 175.648 174.600 0.053 0.000 1.304 8 S CA -0.254 57.979 58.200 0.054 0.000 1.063 8 S CB 0.693 63.920 63.200 0.046 0.000 0.881 8 S HN 0.835 nan 8.310 nan 0.000 0.493 9 D N 3.326 123.756 120.400 0.049 0.000 2.242 9 D HA -0.320 4.320 4.640 -0.000 0.000 0.190 9 D C 2.071 178.401 176.300 0.049 0.000 1.012 9 D CA 2.171 56.198 54.000 0.045 0.000 0.875 9 D CB -0.512 40.309 40.800 0.035 0.000 0.922 9 D HN 0.825 nan 8.370 nan 0.000 0.448 10 A N 0.600 123.447 122.820 0.045 0.000 1.884 10 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 10 A C 2.643 180.262 177.584 0.059 0.000 1.197 10 A CA 1.789 53.853 52.037 0.044 0.000 0.637 10 A CB -1.037 17.985 19.000 0.037 0.000 0.827 10 A HN 0.382 nan 8.150 nan 0.000 0.450 11 L N -1.416 119.850 121.223 0.071 0.000 2.005 11 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 11 L C 2.449 179.394 176.870 0.126 0.000 1.072 11 L CA 0.809 55.709 54.840 0.100 0.000 0.744 11 L CB -0.435 41.685 42.059 0.102 0.000 0.895 11 L HN 0.299 nan 8.230 nan 0.000 0.433 12 L N -0.384 120.900 121.223 0.102 0.000 2.089 12 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 12 L C 2.553 179.517 176.870 0.157 0.000 1.079 12 L CA 2.072 56.986 54.840 0.123 0.000 0.758 12 L CB -1.423 40.682 42.059 0.077 0.000 0.891 12 L HN 0.304 nan 8.230 nan 0.000 0.433 13 T N -1.145 113.472 114.554 0.106 0.000 2.857 13 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 13 T C 1.936 176.684 174.700 0.080 0.000 1.048 13 T CA 1.024 63.174 62.100 0.082 0.000 1.139 13 T CB -0.227 68.673 68.868 0.052 0.000 0.874 13 T HN 0.408 nan 8.240 nan 0.000 0.455 14 A N 0.610 123.484 122.820 0.090 0.000 1.898 14 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 14 A C 2.069 179.710 177.584 0.095 0.000 1.181 14 A CA 1.244 53.324 52.037 0.071 0.000 0.620 14 A CB -0.995 18.042 19.000 0.061 0.000 0.819 14 A HN 0.550 nan 8.150 nan 0.000 0.442 15 Y N 0.704 121.026 120.300 0.037 0.000 2.070 15 Y HA -0.140 4.410 4.550 -0.000 0.000 0.280 15 Y C 2.641 178.561 175.900 0.034 0.000 1.148 15 Y CA 1.765 59.891 58.100 0.043 0.000 1.125 15 Y CB -0.585 37.909 38.460 0.057 0.000 0.975 15 Y HN 0.289 nan 8.280 nan 0.000 0.492 16 A N 0.023 122.957 122.820 0.190 0.000 2.076 16 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 16 A C 2.130 179.700 177.584 -0.023 0.000 1.160 16 A CA 1.856 53.944 52.037 0.085 0.000 0.653 16 A CB -1.254 17.828 19.000 0.136 0.000 0.801 16 A HN 0.647 nan 8.150 nan 0.000 0.455 17 A N -2.467 120.339 122.820 -0.024 0.000 2.252 17 A HA 0.459 4.779 4.320 -0.000 0.000 0.213 17 A C 1.646 179.193 177.584 -0.061 0.000 1.188 17 A CA 1.071 53.089 52.037 -0.032 0.000 0.863 17 A CB -0.416 18.580 19.000 -0.007 0.000 0.893 17 A HN 1.878 nan 8.150 nan 0.000 0.495 18 G N -0.066 108.673 108.800 -0.101 0.000 2.171 18 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.238 18 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.238 18 G C 0.513 175.377 174.900 -0.060 0.000 1.039 18 G CA 1.021 46.055 45.100 -0.110 0.000 0.759 18 G HN 1.294 nan 8.290 nan 0.000 0.501 19 T N -2.759 111.772 114.554 -0.038 0.000 3.182 19 T HA 0.594 4.944 4.350 -0.000 0.000 0.277 19 T C 0.365 175.051 174.700 -0.025 0.000 1.013 19 T CA -0.170 61.913 62.100 -0.028 0.000 0.900 19 T CB 0.819 69.673 68.868 -0.024 0.000 1.098 19 T HN 0.640 nan 8.240 nan 0.000 0.543 20 L N 3.741 124.961 121.223 -0.004 0.000 2.275 20 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 20 L C 0.489 177.380 176.870 0.035 0.000 1.046 20 L CA -0.544 54.310 54.840 0.023 0.000 0.805 20 L CB 1.337 43.469 42.059 0.121 0.000 1.193 20 L HN 0.398 nan 8.230 nan 0.000 0.426 21 S N 2.890 118.588 115.700 -0.003 0.000 2.566 21 S HA 0.004 4.474 4.470 -0.000 0.000 0.280 21 S C 1.094 175.769 174.600 0.124 0.000 1.343 21 S CA 0.500 58.721 58.200 0.035 0.000 1.036 21 S CB 0.365 63.559 63.200 -0.009 0.000 0.866 21 S HN 0.841 nan 8.310 nan 0.000 0.526 22 E N 2.278 122.542 120.200 0.106 0.000 2.070 22 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 22 E C 2.221 178.889 176.600 0.114 0.000 1.004 22 E CA 1.468 57.936 56.400 0.114 0.000 0.805 22 E CB -0.672 29.094 29.700 0.109 0.000 0.744 22 E HN 0.894 nan 8.360 nan 0.000 0.451 23 A N 0.172 123.070 122.820 0.131 0.000 1.908 23 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 23 A C 1.908 179.537 177.584 0.075 0.000 1.181 23 A CA 1.481 53.566 52.037 0.079 0.000 0.627 23 A CB -0.826 18.244 19.000 0.117 0.000 0.818 23 A HN 0.361 nan 8.150 nan 0.000 0.445 24 F N 0.263 120.210 119.950 -0.005 0.000 2.293 24 F HA -0.035 4.492 4.527 -0.000 0.000 0.297 24 F C 2.750 178.576 175.800 0.043 0.000 1.089 24 F CA 1.256 59.261 58.000 0.008 0.000 1.377 24 F CB -0.389 38.622 39.000 0.019 0.000 1.051 24 F HN 0.127 nan 8.300 nan 0.000 0.511 25 S N 0.271 116.126 115.700 0.259 0.000 2.383 25 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 25 S C 2.027 176.728 174.600 0.168 0.000 1.026 25 S CA 1.000 59.365 58.200 0.275 0.000 0.981 25 S CB -0.548 62.793 63.200 0.235 0.000 0.818 25 S HN 0.299 nan 8.310 nan 0.000 0.472 26 L N 1.931 123.178 121.223 0.041 0.000 2.083 26 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 26 L C 2.017 178.841 176.870 -0.077 0.000 1.083 26 L CA 1.541 56.332 54.840 -0.083 0.000 0.752 26 L CB -0.574 41.301 42.059 -0.307 0.000 0.899 26 L HN 0.136 nan 8.230 nan 0.000 0.433 27 V N -1.454 118.411 119.914 -0.082 0.000 2.323 27 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 27 V C 2.444 178.510 176.094 -0.048 0.000 1.041 27 V CA 1.460 63.703 62.300 -0.095 0.000 1.025 27 V CB -0.618 31.097 31.823 -0.179 0.000 0.656 27 V HN 0.318 nan 8.190 nan 0.000 0.451 28 V N 0.738 120.627 119.914 -0.042 0.000 2.223 28 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 28 V C 2.841 178.854 176.094 -0.135 0.000 1.045 28 V CA 2.109 64.354 62.300 -0.091 0.000 1.000 28 V CB -1.453 30.274 31.823 -0.161 0.000 0.635 28 V HN 0.517 nan 8.190 nan 0.000 0.445 29 A N 0.177 122.904 122.820 -0.155 0.000 1.915 29 A HA -0.330 3.990 4.320 -0.000 0.000 0.220 29 A C 2.372 179.942 177.584 -0.024 0.000 1.198 29 A CA 3.065 55.046 52.037 -0.094 0.000 0.647 29 A CB -1.314 17.761 19.000 0.124 0.000 0.825 29 A HN 0.563 nan 8.150 nan 0.000 0.456 30 T N -1.581 112.977 114.554 0.006 0.000 2.746 30 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 30 T C 1.837 176.560 174.700 0.038 0.000 1.039 30 T CA 1.823 63.938 62.100 0.024 0.000 1.142 30 T CB -0.481 68.398 68.868 0.018 0.000 0.866 30 T HN 0.795 nan 8.240 nan 0.000 0.444 31 H N 1.250 120.297 119.070 -0.039 0.000 2.387 31 H HA 0.014 4.570 4.556 -0.000 0.000 0.299 31 H C 1.965 177.279 175.328 -0.023 0.000 1.099 31 H CA 1.281 57.318 56.048 -0.018 0.000 1.315 31 H CB -0.572 29.181 29.762 -0.015 0.000 1.380 31 H HN 0.266 nan 8.280 nan 0.000 0.513 32 L N -0.263 120.911 121.223 -0.082 0.000 2.042 32 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 32 L C 2.632 179.434 176.870 -0.113 0.000 1.076 32 L CA 1.586 56.348 54.840 -0.130 0.000 0.749 32 L CB -0.695 41.294 42.059 -0.117 0.000 0.893 32 L HN 0.450 nan 8.230 nan 0.000 0.432 33 S N -0.695 114.965 115.700 -0.067 0.000 2.522 33 S HA 0.004 4.474 4.470 -0.000 0.000 0.227 33 S C 1.655 176.222 174.600 -0.054 0.000 0.986 33 S CA 0.425 58.601 58.200 -0.040 0.000 0.929 33 S CB -0.142 63.056 63.200 -0.003 0.000 0.769 33 S HN 0.422 nan 8.310 nan 0.000 0.529 34 L N -0.131 121.033 121.223 -0.097 0.000 2.638 34 L HA 0.398 4.738 4.340 -0.000 0.000 0.232 34 L C 0.464 177.247 176.870 -0.145 0.000 1.099 34 L CA -0.211 54.574 54.840 -0.092 0.000 0.883 34 L CB 0.714 42.738 42.059 -0.059 0.000 1.136 34 L HN 0.392 nan 8.230 nan 0.000 0.492 35 C N 0.464 119.620 119.300 -0.241 0.000 2.653 35 C HA 0.258 4.718 4.460 -0.000 0.000 0.291 35 C C 1.295 176.183 174.990 -0.169 0.000 1.064 35 C CA -0.860 58.004 59.018 -0.256 0.000 1.469 35 C CB -0.192 27.192 27.740 -0.594 0.000 1.861 35 C HN 0.296 nan 8.230 nan 0.000 0.434 36 D N 1.232 121.572 120.400 -0.101 0.000 2.149 36 D HA -0.141 4.499 4.640 -0.000 0.000 0.198 36 D C 1.974 178.224 176.300 -0.085 0.000 0.990 36 D CA 1.414 55.369 54.000 -0.075 0.000 0.839 36 D CB 0.200 40.971 40.800 -0.048 0.000 0.948 36 D HN 0.778 nan 8.370 nan 0.000 0.460 37 E N 0.398 120.536 120.200 -0.105 0.000 2.038 37 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 37 E C 2.008 178.509 176.600 -0.166 0.000 1.000 37 E CA 1.120 57.434 56.400 -0.144 0.000 0.803 37 E CB -0.837 28.744 29.700 -0.199 0.000 0.750 37 E HN 0.211 nan 8.360 nan 0.000 0.448 38 C N 0.782 119.970 119.300 -0.187 0.000 2.432 38 C HA 0.059 4.519 4.460 -0.000 0.000 0.282 38 C C 2.594 177.542 174.990 -0.069 0.000 1.388 38 C CA 0.444 59.398 59.018 -0.106 0.000 1.777 38 C CB -1.005 26.746 27.740 0.019 0.000 1.882 38 C HN 0.390 nan 8.230 nan 0.000 0.520 39 R N 0.785 121.236 120.500 -0.082 0.000 2.070 39 R HA -0.135 4.205 4.340 -0.000 0.000 0.233 39 R C 2.431 178.716 176.300 -0.024 0.000 1.137 39 R CA 1.759 57.831 56.100 -0.048 0.000 0.945 39 R CB -0.630 29.643 30.300 -0.045 0.000 0.845 39 R HN 0.534 nan 8.270 nan 0.000 0.430 40 A N 1.396 124.195 122.820 -0.035 0.000 1.883 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 40 A C 2.135 179.713 177.584 -0.011 0.000 1.186 40 A CA 1.416 53.441 52.037 -0.021 0.000 0.624 40 A CB -0.480 18.501 19.000 -0.031 0.000 0.822 40 A HN 0.286 nan 8.150 nan 0.000 0.444 41 R N -0.562 119.924 120.500 -0.023 0.000 2.139 41 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 41 R C 2.145 178.458 176.300 0.021 0.000 1.145 41 R CA 1.335 57.430 56.100 -0.008 0.000 0.976 41 R CB -0.421 29.866 30.300 -0.021 0.000 0.866 41 R HN 0.519 nan 8.270 nan 0.000 0.449 42 A N 0.112 122.949 122.820 0.028 0.000 2.178 42 A HA 0.126 4.446 4.320 -0.000 0.000 0.211 42 A C 2.095 179.731 177.584 0.086 0.000 1.157 42 A CA 0.837 52.920 52.037 0.076 0.000 0.780 42 A CB -0.053 18.988 19.000 0.068 0.000 0.828 42 A HN 0.416 nan 8.150 nan 0.000 0.476 43 G N -0.762 108.067 108.800 0.050 0.000 2.494 43 G HA2 0.210 4.170 3.960 -0.000 0.000 0.216 43 G HA3 0.210 4.170 3.960 -0.000 0.000 0.216 43 G C 1.500 176.421 174.900 0.034 0.000 1.140 43 G CA 0.957 46.083 45.100 0.043 0.000 0.801 43 G HN 0.606 nan 8.290 nan 0.000 0.536 44 A N 0.660 123.498 122.820 0.028 0.000 1.970 44 A HA 0.250 4.570 4.320 -0.000 0.000 0.216 44 A C 2.110 179.711 177.584 0.029 0.000 1.170 44 A CA 0.647 52.697 52.037 0.022 0.000 0.645 44 A CB -0.192 18.817 19.000 0.014 0.000 0.816 44 A HN 0.243 nan 8.150 nan 0.000 0.447 45 L N 0.314 121.562 121.223 0.042 0.000 2.362 45 L HA -0.094 4.246 4.340 -0.000 0.000 0.219 45 L C 1.247 178.142 176.870 0.042 0.000 1.134 45 L CA 1.493 56.361 54.840 0.046 0.000 0.807 45 L CB -1.317 40.783 42.059 0.069 0.000 0.927 45 L HN 0.340 nan 8.230 nan 0.000 0.447 46 D N -0.001 120.425 120.400 0.044 0.000 2.197 46 D HA 0.012 4.652 4.640 -0.000 0.000 0.212 46 D C 2.174 178.487 176.300 0.022 0.000 0.963 46 D CA 1.247 55.267 54.000 0.035 0.000 0.864 46 D CB 0.076 40.901 40.800 0.043 0.000 1.009 46 D HN 0.170 nan 8.370 nan 0.000 0.479 47 A N 0.640 123.473 122.820 0.021 0.000 2.225 47 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 47 A C 2.187 179.779 177.584 0.012 0.000 1.164 47 A CA 0.761 52.807 52.037 0.015 0.000 0.710 47 A CB -0.363 18.645 19.000 0.013 0.000 0.780 47 A HN 0.118 nan 8.150 nan 0.000 0.473 48 V N -0.872 119.051 119.914 0.015 0.000 2.341 48 V HA -0.025 4.095 4.120 -0.000 0.000 0.240 48 V C 2.788 178.887 176.094 0.009 0.000 1.035 48 V CA 1.729 64.037 62.300 0.012 0.000 1.033 48 V CB -1.197 30.635 31.823 0.015 0.000 0.678 48 V HN 0.522 nan 8.190 nan 0.000 0.464 49 G N 0.007 108.813 108.800 0.009 0.000 2.448 49 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 49 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 49 G C 1.573 176.474 174.900 0.003 0.000 1.127 49 G CA 0.954 46.056 45.100 0.004 0.000 0.766 49 G HN 0.590 nan 8.290 nan 0.000 0.552 50 G N 0.724 109.527 108.800 0.005 0.000 2.422 50 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 50 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 50 G C 2.079 176.981 174.900 0.004 0.000 1.146 50 G CA 1.401 46.503 45.100 0.004 0.000 0.769 50 G HN 0.433 nan 8.290 nan 0.000 0.547 51 S N 0.752 116.455 115.700 0.004 0.000 2.335 51 S HA 0.000 4.470 4.470 -0.000 0.000 0.216 51 S C 2.168 176.770 174.600 0.002 0.000 1.032 51 S CA 0.587 58.789 58.200 0.004 0.000 1.000 51 S CB -0.406 62.797 63.200 0.005 0.000 0.928 51 S HN 0.127 nan 8.310 nan 0.000 0.434 52 L N 1.088 122.313 121.223 0.002 0.000 2.270 52 L HA -0.160 4.180 4.340 -0.000 0.000 0.217 52 L C 2.275 179.145 176.870 0.000 0.000 1.107 52 L CA 1.423 56.264 54.840 0.001 0.000 0.772 52 L CB -1.242 40.817 42.059 0.001 0.000 0.902 52 L HN 0.415 nan 8.230 nan 0.000 0.439 53 M N 0.731 120.331 119.600 0.000 0.000 2.074 53 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 53 M C 2.171 178.471 176.300 -0.000 0.000 1.079 53 M CA 2.096 57.396 55.300 -0.001 0.000 1.119 53 M CB -0.537 32.063 32.600 -0.000 0.000 1.297 53 M HN 0.123 nan 8.290 nan 0.000 0.416 54 E N 0.686 120.886 120.200 0.001 0.000 2.065 54 E HA -0.214 4.136 4.350 -0.000 0.000 0.201 54 E C 1.167 177.768 176.600 0.000 0.000 1.016 54 E CA 2.438 58.838 56.400 0.001 0.000 0.818 54 E CB -0.533 29.168 29.700 0.001 0.000 0.749 54 E HN 0.661 nan 8.360 nan 0.000 0.453 55 E N 0.355 120.556 120.200 0.001 0.000 2.351 55 E HA 0.162 4.512 4.350 -0.000 0.000 0.236 55 E C -0.322 176.278 176.600 0.000 0.000 1.341 55 E CA 0.382 56.782 56.400 0.001 0.000 1.579 55 E CB -0.289 29.412 29.700 0.001 0.000 1.393 55 E HN 0.173 nan 8.360 nan 0.000 0.438 56 T N 0.731 115.285 114.554 -0.000 0.000 2.823 56 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 56 T C 0.337 175.036 174.700 -0.001 0.000 0.998 56 T CA 0.012 62.111 62.100 -0.001 0.000 0.994 56 T CB 1.489 70.356 68.868 -0.002 0.000 0.960 56 T HN 0.627 nan 8.240 nan 0.000 0.448 57 A N 5.535 128.355 122.820 -0.001 0.000 2.537 57 A HA 0.381 4.701 4.320 -0.000 0.000 0.260 57 A C -1.707 175.876 177.584 -0.001 0.000 1.082 57 A CA -0.823 51.213 52.037 -0.001 0.000 0.765 57 A CB -0.590 18.410 19.000 -0.001 0.000 1.019 57 A HN 0.560 nan 8.150 nan 0.000 0.507 58 P HA 0.328 nan 4.420 nan 0.000 0.276 58 P C -0.717 176.583 177.300 -0.001 0.000 1.230 58 P CA -0.102 62.997 63.100 -0.001 0.000 0.776 58 P CB 0.983 32.682 31.700 -0.001 0.000 0.888 59 V N 2.227 122.140 119.914 -0.001 0.000 2.513 59 V HA 0.541 4.661 4.120 -0.000 0.000 0.299 59 V C 0.578 176.671 176.094 -0.001 0.000 1.035 59 V CA -1.030 61.269 62.300 -0.002 0.000 0.889 59 V CB 1.430 33.251 31.823 -0.002 0.000 0.988 59 V HN 0.761 nan 8.190 nan 0.000 0.440 60 A N 4.791 127.610 122.820 -0.001 0.000 2.409 60 A HA 0.662 4.982 4.320 -0.000 0.000 0.262 60 A C -0.549 177.034 177.584 -0.001 0.000 1.113 60 A CA -0.252 51.784 52.037 -0.001 0.000 0.790 60 A CB 0.020 19.019 19.000 -0.001 0.000 1.046 60 A HN 0.728 nan 8.150 nan 0.000 0.496 61 L N 2.831 124.053 121.223 -0.001 0.000 2.319 61 L HA 0.233 4.573 4.340 -0.000 0.000 0.280 61 L C 1.163 178.032 176.870 -0.001 0.000 1.099 61 L CA 0.614 55.453 54.840 -0.001 0.000 0.828 61 L CB 0.946 43.004 42.059 -0.001 0.000 1.150 61 L HN 0.905 nan 8.230 nan 0.000 0.442 62 S N 1.755 117.454 115.700 -0.001 0.000 2.657 62 S HA -0.185 4.285 4.470 -0.000 0.000 0.318 62 S C 0.229 174.828 174.600 -0.001 0.000 1.244 62 S CA -0.175 58.024 58.200 -0.001 0.000 1.024 62 S CB -0.136 63.063 63.200 -0.001 0.000 0.714 62 S HN 0.680 nan 8.310 nan 0.000 0.478 63 E N 1.333 121.532 120.200 -0.001 0.000 2.417 63 E HA 0.355 4.705 4.350 -0.000 0.000 0.261 63 E C 1.350 177.950 176.600 -0.001 0.000 1.000 63 E CA 0.862 57.261 56.400 -0.001 0.000 0.919 63 E CB -0.344 29.355 29.700 -0.001 0.000 0.955 63 E HN 1.168 nan 8.360 nan 0.000 0.455 64 G N 2.957 111.757 108.800 -0.001 0.000 2.159 64 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.227 64 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.227 64 G C 0.986 175.886 174.900 -0.001 0.000 0.986 64 G CA 0.353 45.452 45.100 -0.001 0.000 0.651 64 G HN 0.555 nan 8.290 nan 0.000 0.523 65 S N -0.180 115.520 115.700 -0.001 0.000 2.351 65 S HA -0.115 4.355 4.470 -0.000 0.000 0.220 65 S C 2.330 176.930 174.600 -0.001 0.000 1.035 65 S CA 1.612 59.812 58.200 -0.001 0.000 1.031 65 S CB -0.323 62.876 63.200 -0.001 0.000 0.928 65 S HN 0.678 nan 8.310 nan 0.000 0.433 66 L N 1.981 123.203 121.223 -0.001 0.000 1.987 66 L HA -0.292 4.048 4.340 -0.000 0.000 0.230 66 L C 2.502 179.372 176.870 -0.000 0.000 1.089 66 L CA 2.365 57.205 54.840 -0.000 0.000 0.802 66 L CB -1.222 40.837 42.059 -0.000 0.000 0.905 66 L HN 0.305 nan 8.230 nan 0.000 0.441 67 A N -1.701 121.119 122.820 -0.000 0.000 1.884 67 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 67 A C 2.529 180.113 177.584 -0.000 0.000 1.197 67 A CA 2.749 54.785 52.037 -0.000 0.000 0.637 67 A CB -1.448 17.552 19.000 -0.000 0.000 0.827 67 A HN 0.633 nan 8.150 nan 0.000 0.450 68 S N -0.962 114.738 115.700 -0.001 0.000 2.419 68 S HA -0.096 4.374 4.470 -0.000 0.000 0.235 68 S C 1.670 176.269 174.600 -0.001 0.000 1.019 68 S CA 1.642 59.842 58.200 -0.001 0.000 0.982 68 S CB -0.414 62.785 63.200 -0.001 0.000 0.789 68 S HN 0.309 nan 8.310 nan 0.000 0.490 69 V N 1.554 121.468 119.914 -0.001 0.000 3.052 69 V HA 0.100 4.220 4.120 -0.000 0.000 0.254 69 V C 2.334 178.428 176.094 -0.000 0.000 1.100 69 V CA 1.112 63.411 62.300 -0.001 0.000 1.112 69 V CB -0.432 31.390 31.823 -0.001 0.000 0.738 69 V HN 0.521 nan 8.190 nan 0.000 0.469 70 M N 0.158 119.758 119.600 -0.000 0.000 2.236 70 M HA -0.013 4.467 4.480 -0.000 0.000 0.266 70 M C 2.391 178.691 176.300 -0.000 0.000 1.070 70 M CA 1.707 57.007 55.300 -0.000 0.000 1.137 70 M CB -0.602 31.998 32.600 -0.000 0.000 1.378 70 M HN 0.383 nan 8.290 nan 0.000 0.426 71 A N 0.161 122.981 122.820 -0.000 0.000 2.076 71 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 71 A C 1.968 179.552 177.584 -0.000 0.000 1.160 71 A CA 1.474 53.511 52.037 -0.000 0.000 0.653 71 A CB -0.467 18.533 19.000 -0.001 0.000 0.801 71 A HN 0.610 nan 8.150 nan 0.000 0.455 72 Q N -0.836 118.964 119.800 -0.000 0.000 2.349 72 Q HA 0.269 4.609 4.340 -0.000 0.000 0.209 72 Q C -0.098 175.902 176.000 -0.000 0.000 0.920 72 Q CA -0.358 55.445 55.803 -0.001 0.000 0.901 72 Q CB -0.085 28.653 28.738 -0.001 0.000 1.021 72 Q HN 0.614 nan 8.270 nan 0.000 0.519 73 L N 3.012 124.235 121.223 -0.000 0.000 2.714 73 L HA -0.170 4.170 4.340 -0.000 0.000 0.301 73 L C 0.317 177.187 176.870 0.000 0.000 1.248 73 L CA 0.083 54.924 54.840 0.000 0.000 0.885 73 L CB -0.146 41.913 42.059 0.000 0.000 1.143 73 L HN 0.198 nan 8.230 nan 0.000 0.500 88 P HA 0.124 nan 4.420 nan 0.000 0.225 88 P C 1.209 178.533 177.300 0.039 0.000 1.156 88 P CA 0.611 63.733 63.100 0.037 0.000 0.787 88 P CB 0.473 32.192 31.700 0.031 0.000 0.802 89 R N -0.178 120.350 120.500 0.048 0.000 2.119 89 R HA 0.194 4.534 4.340 -0.000 0.000 0.222 89 R C 0.954 177.288 176.300 0.056 0.000 1.088 89 R CA 0.799 56.929 56.100 0.049 0.000 0.984 89 R CB -0.282 30.052 30.300 0.057 0.000 0.884 89 R HN 0.040 nan 8.270 nan 0.000 0.447 90 A N 2.803 125.662 122.820 0.065 0.000 2.736 90 A HA 0.325 4.645 4.320 -0.000 0.000 0.335 90 A C -2.255 175.365 177.584 0.061 0.000 1.446 90 A CA -1.503 50.575 52.037 0.069 0.000 1.028 90 A CB 0.153 19.203 19.000 0.083 0.000 1.154 90 A HN 0.016 nan 8.150 nan 0.000 0.507 91 P HA 0.682 nan 4.420 nan 0.000 0.332 91 P C 0.783 178.117 177.300 0.057 0.000 1.298 91 P CA 0.839 63.968 63.100 0.047 0.000 0.755 91 P CB 0.940 32.660 31.700 0.033 0.000 1.465 92 A N -0.319 122.531 122.820 0.051 0.000 5.391 92 A HA -0.208 4.111 4.320 -0.000 0.000 0.315 92 A C -1.153 176.484 177.584 0.088 0.000 1.874 92 A CA 2.168 54.241 52.037 0.060 0.000 0.714 92 A CB -3.266 15.764 19.000 0.049 0.000 1.335 92 A HN 0.567 nan 8.150 nan 0.000 0.382 93 P HA 0.109 nan 4.420 nan 0.000 0.226 93 P C 1.752 179.203 177.300 0.252 0.000 1.161 93 P CA 1.273 64.481 63.100 0.181 0.000 0.804 93 P CB -0.110 31.699 31.700 0.181 0.000 0.829 94 L N -0.061 121.252 121.223 0.149 0.000 2.079 94 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 94 L C 2.433 179.415 176.870 0.186 0.000 1.081 94 L CA 1.679 56.608 54.840 0.149 0.000 0.752 94 L CB -0.862 41.237 42.059 0.067 0.000 0.896 94 L HN -0.041 nan 8.230 nan 0.000 0.433 95 A N 0.234 123.132 122.820 0.130 0.000 1.971 95 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 95 A C 1.720 179.353 177.584 0.082 0.000 1.182 95 A CA 2.293 54.386 52.037 0.094 0.000 0.649 95 A CB -0.593 18.448 19.000 0.069 0.000 0.818 95 A HN 0.601 nan 8.150 nan 0.000 0.458 96 D N -1.782 118.675 120.400 0.096 0.000 2.234 96 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 96 D C 1.182 177.406 176.300 -0.126 0.000 0.962 96 D CA 0.990 54.973 54.000 -0.029 0.000 0.855 96 D CB -0.421 40.320 40.800 -0.099 0.000 0.951 96 D HN 0.660 nan 8.370 nan 0.000 0.500 97 Y N 0.243 120.543 120.300 -0.000 0.000 2.511 97 Y HA 0.082 4.632 4.550 -0.000 0.000 0.279 97 Y C 2.118 178.000 175.900 -0.030 0.000 1.157 97 Y CA 0.078 58.169 58.100 -0.014 0.000 1.300 97 Y CB 0.439 38.892 38.460 -0.012 0.000 1.052 97 Y HN -0.173 nan 8.280 nan 0.000 0.529 98 V N -1.890 118.087 119.914 0.105 0.000 2.996 98 V HA 0.283 4.403 4.120 -0.000 0.000 0.235 98 V C 1.325 177.432 176.094 0.022 0.000 1.205 98 V CA 0.739 63.069 62.300 0.050 0.000 1.225 98 V CB -0.123 31.741 31.823 0.069 0.000 0.995 98 V HN 0.332 nan 8.190 nan 0.000 0.484 99 G N 1.368 110.182 108.800 0.024 0.000 2.351 99 G HA2 0.078 4.038 3.960 -0.000 0.000 0.297 99 G HA3 0.078 4.038 3.960 -0.000 0.000 0.297 99 G C 0.306 175.218 174.900 0.019 0.000 1.054 99 G CA 0.895 46.001 45.100 0.010 0.000 1.123 99 G HN 1.662 nan 8.290 nan 0.000 0.512 100 R N -1.508 119.012 120.500 0.034 0.000 1.449 100 R HA 0.575 4.915 4.340 -0.000 0.000 0.409 100 R C 1.169 177.499 176.300 0.050 0.000 1.293 100 R CA 1.631 57.755 56.100 0.040 0.000 1.031 100 R CB -2.227 28.090 30.300 0.029 0.000 3.144 100 R HN 3.357 nan 8.270 nan 0.000 0.495 101 R N 0.301 120.842 120.500 0.068 0.000 1.272 101 R HA 0.169 4.509 4.340 -0.000 0.000 0.419 101 R C 0.774 177.148 176.300 0.124 0.000 1.318 101 R CA 1.146 57.303 56.100 0.095 0.000 1.012 101 R CB -1.947 28.404 30.300 0.086 0.000 3.123 101 R HN 2.184 nan 8.270 nan 0.000 0.502 102 L N 1.315 122.643 121.223 0.175 0.000 2.179 102 L HA 0.166 4.506 4.340 -0.000 0.000 0.208 102 L C 1.991 179.105 176.870 0.406 0.000 1.096 102 L CA 2.536 57.529 54.840 0.255 0.000 0.779 102 L CB 0.123 42.353 42.059 0.285 0.000 0.922 102 L HN 0.898 nan 8.230 nan 0.000 0.443 103 E N -0.023 120.399 120.200 0.369 0.000 2.494 103 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 103 E C 0.453 177.241 176.600 0.312 0.000 1.074 103 E CA 0.787 57.419 56.400 0.385 0.000 0.867 103 E CB -0.270 29.575 29.700 0.241 0.000 0.924 103 E HN 0.613 nan 8.360 nan 0.000 0.502 104 D N 0.287 120.824 120.400 0.229 0.000 2.895 104 D HA 0.334 4.974 4.640 -0.000 0.000 0.350 104 D C 0.341 176.662 176.300 0.035 0.000 1.389 104 D CA 0.153 54.228 54.000 0.125 0.000 0.812 104 D CB -0.121 40.728 40.800 0.082 0.000 1.164 104 D HN 0.070 nan 8.370 nan 0.000 0.455 105 V N -3.498 116.385 119.914 -0.052 0.000 3.369 105 V HA 0.754 4.874 4.120 -0.000 0.000 0.301 105 V C 0.051 175.917 176.094 -0.379 0.000 1.184 105 V CA -1.315 60.824 62.300 -0.268 0.000 1.013 105 V CB 1.385 32.950 31.823 -0.429 0.000 1.230 105 V HN 0.183 nan 8.190 nan 0.000 0.464 106 R N 0.567 120.823 120.500 -0.407 0.000 2.296 106 R HA 0.385 4.725 4.340 -0.000 0.000 0.327 106 R C -1.436 174.672 176.300 -0.320 0.000 1.137 106 R CA 0.106 56.049 56.100 -0.261 0.000 1.020 106 R CB 0.262 30.472 30.300 -0.151 0.000 1.110 106 R HN 0.750 nan 8.270 nan 0.000 0.499 107 W N 1.255 122.519 121.300 -0.060 0.000 2.381 107 W HA 0.525 5.185 4.660 -0.000 0.000 0.329 107 W C 0.839 177.317 176.519 -0.068 0.000 1.157 107 W CA -0.538 56.760 57.345 -0.079 0.000 1.240 107 W CB 0.873 30.241 29.460 -0.153 0.000 1.199 107 W HN 0.356 nan 8.180 nan 0.000 0.579 108 R N 0.908 121.547 120.500 0.232 0.000 2.409 108 R HA 0.679 5.019 4.340 -0.000 0.000 0.313 108 R C -0.085 176.277 176.300 0.103 0.000 0.953 108 R CA -0.180 55.991 56.100 0.117 0.000 0.849 108 R CB 0.124 30.464 30.300 0.067 0.000 1.171 108 R HN 0.780 nan 8.270 nan 0.000 0.458 109 T N 1.145 115.725 114.554 0.043 0.000 3.781 109 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 109 T C 0.319 175.024 174.700 0.008 0.000 1.277 109 T CA 0.488 62.589 62.100 0.002 0.000 1.136 109 T CB -0.878 67.969 68.868 -0.036 0.000 1.202 109 T HN 1.626 nan 8.240 nan 0.000 0.884 110 L N 1.479 122.714 121.223 0.019 0.000 2.319 110 L HA 1.002 5.342 4.340 -0.000 0.000 0.281 110 L C 0.955 177.827 176.870 0.004 0.000 1.005 110 L CA 0.064 54.910 54.840 0.010 0.000 0.828 110 L CB 0.306 42.372 42.059 0.012 0.000 1.227 110 L HN 1.581 nan 8.230 nan 0.000 0.415 111 G N 1.543 110.341 108.800 -0.003 0.000 2.253 111 G HA2 0.377 4.337 3.960 -0.000 0.000 0.190 111 G HA3 0.377 4.337 3.960 -0.000 0.000 0.190 111 G C 0.645 175.541 174.900 -0.006 0.000 1.274 111 G CA 0.469 45.564 45.100 -0.007 0.000 1.275 111 G HN 1.795 nan 8.290 nan 0.000 0.518 112 G N -0.404 108.393 108.800 -0.004 0.000 2.549 112 G HA2 0.473 4.433 3.960 -0.000 0.000 0.219 112 G HA3 0.473 4.433 3.960 -0.000 0.000 0.219 112 G C 1.405 176.305 174.900 -0.000 0.000 1.677 112 G CA 1.343 46.442 45.100 -0.002 0.000 0.929 112 G HN 1.869 nan 8.290 nan 0.000 0.549 113 G N -0.391 108.415 108.800 0.010 0.000 3.277 113 G HA2 0.390 4.350 3.960 -0.000 0.000 0.243 113 G HA3 0.390 4.350 3.960 -0.000 0.000 0.243 113 G C 0.063 174.984 174.900 0.036 0.000 1.107 113 G CA -0.023 45.086 45.100 0.015 0.000 0.771 113 G HN 0.355 nan 8.290 nan 0.000 0.544 114 V N 1.944 121.878 119.914 0.034 0.000 2.555 114 V HA 0.405 4.525 4.120 -0.000 0.000 0.286 114 V C 0.396 176.516 176.094 0.043 0.000 1.044 114 V CA -0.394 61.940 62.300 0.058 0.000 1.026 114 V CB 0.424 32.262 31.823 0.025 0.000 0.981 114 V HN 0.567 nan 8.190 nan 0.000 0.480 115 R N 4.390 124.931 120.500 0.068 0.000 2.686 115 R HA 0.770 5.110 4.340 -0.000 0.000 0.283 115 R C -0.978 175.524 176.300 0.337 0.000 0.978 115 R CA -0.923 55.226 56.100 0.081 0.000 0.897 115 R CB 2.183 32.383 30.300 -0.167 0.000 1.192 115 R HN 0.785 nan 8.270 nan 0.000 0.457 116 Q N 1.480 121.532 119.800 0.421 0.000 2.484 116 Q HA 0.802 5.141 4.340 -0.000 0.000 0.285 116 Q C -1.732 174.419 176.000 0.252 0.000 1.097 116 Q CA -1.261 54.795 55.803 0.421 0.000 0.802 116 Q CB 2.608 31.450 28.738 0.173 0.000 1.444 116 Q HN 0.733 nan 8.270 nan 0.000 0.429 117 A N 1.981 124.760 122.820 -0.067 0.000 2.359 117 A HA 0.591 4.911 4.320 -0.000 0.000 0.303 117 A C -0.936 176.554 177.584 -0.156 0.000 1.066 117 A CA -0.827 51.036 52.037 -0.290 0.000 0.730 117 A CB 0.849 19.385 19.000 -0.773 0.000 1.211 117 A HN 0.732 nan 8.150 nan 0.000 0.439 118 I N 2.328 122.838 120.570 -0.101 0.000 2.529 118 I HA 0.155 4.325 4.170 -0.000 0.000 0.284 118 I C -0.314 175.768 176.117 -0.058 0.000 1.082 118 I CA 0.207 61.471 61.300 -0.059 0.000 1.406 118 I CB 0.864 38.846 38.000 -0.031 0.000 1.405 118 I HN 0.490 nan 8.210 nan 0.000 0.548 119 L N 8.386 129.592 121.223 -0.029 0.000 2.282 119 L HA 0.399 4.739 4.340 -0.000 0.000 0.288 119 L C -2.226 174.697 176.870 0.088 0.000 1.033 119 L CA -1.927 52.932 54.840 0.032 0.000 0.807 119 L CB 0.722 42.785 42.059 0.005 0.000 1.209 119 L HN 0.319 nan 8.230 nan 0.000 0.423 120 P HA 0.081 nan 4.420 nan 0.000 0.264 120 P C -0.610 176.812 177.300 0.203 0.000 1.229 120 P CA -0.023 63.146 63.100 0.116 0.000 0.780 120 P CB 0.403 32.142 31.700 0.064 0.000 0.808 121 T N 0.168 114.805 114.554 0.139 0.000 2.900 121 T HA 0.692 5.042 4.350 -0.000 0.000 0.295 121 T C 0.300 175.056 174.700 0.095 0.000 1.044 121 T CA -0.959 61.233 62.100 0.152 0.000 0.995 121 T CB 1.731 70.666 68.868 0.111 0.000 1.072 121 T HN 0.241 nan 8.240 nan 0.000 0.473 122 G N -0.151 108.703 108.800 0.091 0.000 2.569 122 G HA2 0.580 4.540 3.960 -0.000 0.000 0.249 122 G HA3 0.580 4.540 3.960 -0.000 0.000 0.249 122 G C 0.654 175.589 174.900 0.058 0.000 1.216 122 G CA 0.107 45.243 45.100 0.061 0.000 0.845 122 G HN 1.777 nan 8.290 nan 0.000 0.568 123 G N 0.425 109.251 108.800 0.042 0.000 2.660 123 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.247 123 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.247 123 G C 0.444 175.369 174.900 0.040 0.000 1.328 123 G CA 0.362 45.484 45.100 0.037 0.000 0.884 123 G HN 0.662 nan 8.290 nan 0.000 0.531 124 E N 0.141 120.363 120.200 0.037 0.000 2.099 124 E HA 0.410 4.760 4.350 -0.000 0.000 0.191 124 E C 1.888 178.525 176.600 0.062 0.000 0.962 124 E CA 0.383 56.806 56.400 0.038 0.000 0.826 124 E CB 0.013 29.727 29.700 0.023 0.000 0.788 124 E HN 1.120 nan 8.360 nan 0.000 0.461 125 A N 1.599 124.472 122.820 0.089 0.000 2.561 125 A HA 0.132 4.452 4.320 -0.000 0.000 0.234 125 A C -0.058 177.601 177.584 0.125 0.000 1.055 125 A CA 0.399 52.536 52.037 0.166 0.000 0.756 125 A CB -0.238 18.948 19.000 0.310 0.000 0.986 125 A HN 0.156 nan 8.150 nan 0.000 0.505 126 I N 1.192 121.823 120.570 0.102 0.000 2.441 126 I HA 0.569 4.739 4.170 -0.000 0.000 0.295 126 I C 0.497 176.615 176.117 0.001 0.000 0.994 126 I CA -0.060 61.267 61.300 0.044 0.000 1.144 126 I CB 2.050 40.069 38.000 0.031 0.000 1.314 126 I HN 0.688 nan 8.210 nan 0.000 0.445 127 A N 6.712 129.517 122.820 -0.024 0.000 2.342 127 A HA 0.919 5.239 4.320 -0.000 0.000 0.323 127 A C -0.406 177.141 177.584 -0.062 0.000 1.125 127 A CA -0.651 51.341 52.037 -0.074 0.000 0.785 127 A CB 1.050 19.978 19.000 -0.121 0.000 1.221 127 A HN 0.843 nan 8.150 nan 0.000 0.463 128 R N 1.510 121.970 120.500 -0.067 0.000 2.905 128 R HA 0.816 5.156 4.340 -0.000 0.000 0.260 128 R C -1.772 174.508 176.300 -0.034 0.000 1.086 128 R CA -0.889 55.183 56.100 -0.047 0.000 0.978 128 R CB 1.078 31.362 30.300 -0.026 0.000 1.215 128 R HN 0.476 nan 8.270 nan 0.000 0.480 129 L N 1.929 123.148 121.223 -0.007 0.000 2.296 129 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 129 L C -0.531 176.476 176.870 0.228 0.000 1.023 129 L CA -0.939 53.958 54.840 0.095 0.000 0.812 129 L CB 1.602 43.715 42.059 0.090 0.000 1.223 129 L HN 0.407 nan 8.230 nan 0.000 0.421 130 L N 3.507 124.847 121.223 0.194 0.000 2.276 130 L HA 0.298 4.638 4.340 -0.000 0.000 0.286 130 L C -0.698 176.345 176.870 0.288 0.000 1.061 130 L CA -0.067 54.897 54.840 0.207 0.000 0.807 130 L CB 1.219 43.300 42.059 0.038 0.000 1.177 130 L HN 0.608 nan 8.230 nan 0.000 0.429 131 W N 7.404 128.749 121.300 0.075 0.000 2.299 131 W HA 0.482 5.142 4.660 -0.000 0.000 0.319 131 W C -1.503 174.955 176.519 -0.102 0.000 1.008 131 W CA -0.915 56.374 57.345 -0.092 0.000 1.384 131 W CB 0.956 30.133 29.460 -0.470 0.000 1.220 131 W HN 0.307 nan 8.180 nan 0.000 0.402 132 I N 9.467 129.984 120.570 -0.089 0.000 2.354 132 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 132 I C -1.759 174.275 176.117 -0.138 0.000 1.007 132 I CA -2.217 59.050 61.300 -0.055 0.000 1.167 132 I CB 1.526 39.491 38.000 -0.058 0.000 1.320 132 I HN 0.094 nan 8.210 nan 0.000 0.458 133 P HA 0.022 nan 4.420 nan 0.000 0.271 133 P C 1.169 178.443 177.300 -0.043 0.000 1.216 133 P CA 0.086 63.160 63.100 -0.044 0.000 0.776 133 P CB 1.075 32.814 31.700 0.065 0.000 0.881 134 G N 3.587 112.353 108.800 -0.057 0.000 2.817 134 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.226 134 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.226 134 G C 1.628 176.524 174.900 -0.006 0.000 1.115 134 G CA 1.413 46.495 45.100 -0.030 0.000 0.750 134 G HN 0.643 nan 8.290 nan 0.000 0.637 135 G N -0.210 108.590 108.800 0.000 0.000 2.404 135 G HA2 0.065 4.024 3.960 -0.000 0.000 0.214 135 G HA3 0.065 4.024 3.960 -0.000 0.000 0.214 135 G C 1.018 175.923 174.900 0.009 0.000 1.189 135 G CA 0.889 45.993 45.100 0.007 0.000 0.789 135 G HN 0.584 nan 8.290 nan 0.000 0.533 136 Q N 0.581 120.385 119.800 0.007 0.000 2.432 136 Q HA 0.508 4.848 4.340 -0.000 0.000 0.264 136 Q C -0.065 175.935 176.000 0.000 0.000 1.035 136 Q CA 0.287 56.092 55.803 0.004 0.000 0.908 136 Q CB 0.892 29.634 28.738 0.007 0.000 1.280 136 Q HN 0.363 nan 8.270 nan 0.000 0.455 137 A N 2.748 125.565 122.820 -0.004 0.000 2.312 137 A HA 0.557 4.877 4.320 -0.000 0.000 0.326 137 A C -0.962 176.602 177.584 -0.033 0.000 1.172 137 A CA -0.785 51.244 52.037 -0.013 0.000 0.821 137 A CB 0.933 19.930 19.000 -0.005 0.000 1.166 137 A HN 0.571 nan 8.150 nan 0.000 0.493 138 V N 3.949 123.825 119.914 -0.063 0.000 2.521 138 V HA 0.153 4.273 4.120 -0.000 0.000 0.286 138 V C -1.999 174.081 176.094 -0.024 0.000 1.034 138 V CA -0.982 61.270 62.300 -0.080 0.000 1.045 138 V CB 0.283 32.011 31.823 -0.159 0.000 0.974 138 V HN 0.769 nan 8.190 nan 0.000 0.480 139 P HA -0.054 nan 4.420 nan 0.000 0.264 139 P C -0.052 177.315 177.300 0.112 0.000 1.179 139 P CA 0.107 63.215 63.100 0.013 0.000 0.763 139 P CB 0.312 32.008 31.700 -0.006 0.000 0.806 140 D N 3.082 123.505 120.400 0.037 0.000 2.493 140 D HA -0.057 4.583 4.640 -0.000 0.000 0.240 140 D C -0.589 175.714 176.300 0.005 0.000 1.142 140 D CA 0.344 54.316 54.000 -0.047 0.000 0.872 140 D CB 0.230 40.980 40.800 -0.083 0.000 1.173 140 D HN 0.511 nan 8.370 nan 0.000 0.467 141 H N 0.380 119.344 119.070 -0.176 0.000 2.768 141 H HA 0.642 5.198 4.556 -0.000 0.000 0.371 141 H C 0.375 175.544 175.328 -0.265 0.000 1.151 141 H CA -1.365 54.567 56.048 -0.194 0.000 1.165 141 H CB 1.449 31.088 29.762 -0.206 0.000 1.722 141 H HN 0.362 nan 8.280 nan 0.000 0.543 142 G N -0.026 108.659 108.800 -0.191 0.000 2.532 142 G HA2 0.398 4.358 3.960 -0.000 0.000 0.291 142 G HA3 0.398 4.358 3.960 -0.000 0.000 0.291 142 G C -1.178 173.444 174.900 -0.464 0.000 1.349 142 G CA -0.856 44.059 45.100 -0.309 0.000 1.038 142 G HN 0.779 nan 8.290 nan 0.000 0.518 143 H N -1.693 117.432 119.070 0.092 0.000 2.823 143 H HA 0.527 5.083 4.556 -0.000 0.000 0.332 143 H C 1.278 176.646 175.328 0.067 0.000 0.980 143 H CA -0.188 55.915 56.048 0.091 0.000 1.286 143 H CB 1.593 31.413 29.762 0.097 0.000 1.541 143 H HN 0.550 nan 8.280 nan 0.000 0.521 144 R N 3.075 123.668 120.500 0.156 0.000 2.120 144 R HA 0.170 4.510 4.340 -0.000 0.000 0.234 144 R C 1.018 177.381 176.300 0.105 0.000 1.123 144 R CA 1.219 57.380 56.100 0.102 0.000 0.975 144 R CB -0.422 29.925 30.300 0.079 0.000 0.866 144 R HN 0.819 nan 8.270 nan 0.000 0.446 145 G N -3.393 105.491 108.800 0.140 0.000 2.658 145 G HA2 0.586 4.546 3.960 -0.000 0.000 0.301 145 G HA3 0.586 4.546 3.960 -0.000 0.000 0.301 145 G C -0.120 174.870 174.900 0.149 0.000 1.481 145 G CA -0.189 44.980 45.100 0.113 0.000 0.931 145 G HN 1.546 nan 8.290 nan 0.000 0.573 146 L N -0.179 121.111 121.223 0.111 0.000 4.672 146 L HA 0.253 4.593 4.340 -0.000 0.000 0.582 146 L C 0.367 177.336 176.870 0.166 0.000 1.080 146 L CA 1.840 56.755 54.840 0.125 0.000 0.459 146 L CB -0.600 41.575 42.059 0.195 0.000 0.341 146 L HN 1.288 nan 8.230 nan 0.000 1.168 147 E N 2.170 122.343 120.200 -0.044 0.000 2.304 147 E HA 0.752 5.102 4.350 -0.000 0.000 0.277 147 E C -1.571 174.895 176.600 -0.223 0.000 0.898 147 E CA -0.713 55.600 56.400 -0.145 0.000 0.764 147 E CB 1.360 30.954 29.700 -0.176 0.000 1.216 147 E HN 0.795 nan 8.360 nan 0.000 0.419 148 L N 3.273 124.295 121.223 -0.335 0.000 2.333 148 L HA 0.545 4.885 4.340 -0.000 0.000 0.280 148 L C -0.722 175.999 176.870 -0.247 0.000 1.004 148 L CA -0.657 53.995 54.840 -0.312 0.000 0.820 148 L CB 2.121 43.912 42.059 -0.447 0.000 1.247 148 L HN 0.547 nan 8.230 nan 0.000 0.416 149 T N 3.830 118.271 114.554 -0.189 0.000 2.840 149 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 149 T C -0.802 173.837 174.700 -0.101 0.000 0.991 149 T CA -0.411 61.610 62.100 -0.132 0.000 0.964 149 T CB 2.097 70.903 68.868 -0.103 0.000 0.954 149 T HN 0.257 nan 8.240 nan 0.000 0.438 150 L N 4.342 125.534 121.223 -0.052 0.000 2.333 150 L HA 0.675 5.015 4.340 -0.000 0.000 0.280 150 L C -0.764 176.137 176.870 0.053 0.000 1.004 150 L CA -0.655 54.185 54.840 -0.000 0.000 0.820 150 L CB 1.462 43.525 42.059 0.007 0.000 1.247 150 L HN 0.468 nan 8.230 nan 0.000 0.416 151 V N 7.012 126.980 119.914 0.091 0.000 2.455 151 V HA 0.134 4.254 4.120 -0.000 0.000 0.273 151 V C 1.029 177.170 176.094 0.078 0.000 1.045 151 V CA 0.010 62.374 62.300 0.106 0.000 0.976 151 V CB 0.966 32.865 31.823 0.128 0.000 0.993 151 V HN 0.835 nan 8.190 nan 0.000 0.475 152 L N 2.955 124.213 121.223 0.058 0.000 2.470 152 L HA 0.344 4.684 4.340 -0.000 0.000 0.219 152 L C 0.879 177.763 176.870 0.024 0.000 1.071 152 L CA 0.608 55.476 54.840 0.047 0.000 0.850 152 L CB 0.196 42.288 42.059 0.055 0.000 1.040 152 L HN 0.627 nan 8.230 nan 0.000 0.475 153 Q N -1.025 118.774 119.800 -0.002 0.000 2.391 153 Q HA 0.444 4.784 4.340 -0.000 0.000 0.279 153 Q C -0.154 175.820 176.000 -0.044 0.000 1.028 153 Q CA 0.186 55.967 55.803 -0.037 0.000 0.836 153 Q CB 2.648 31.332 28.738 -0.090 0.000 1.414 153 Q HN 0.160 nan 8.270 nan 0.000 0.397 154 G N 1.389 110.164 108.800 -0.041 0.000 2.547 154 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.271 154 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.271 154 G C -0.706 174.200 174.900 0.010 0.000 1.209 154 G CA 0.005 45.087 45.100 -0.030 0.000 0.959 154 G HN 1.399 nan 8.290 nan 0.000 0.563 155 A N -1.481 121.361 122.820 0.036 0.000 2.599 155 A HA 0.894 5.214 4.320 -0.000 0.000 0.294 155 A C -0.770 176.905 177.584 0.150 0.000 1.055 155 A CA 0.505 52.577 52.037 0.059 0.000 0.683 155 A CB 1.045 20.048 19.000 0.006 0.000 1.278 155 A HN 2.413 nan 8.150 nan 0.000 0.412 156 F N -0.957 119.043 119.950 0.083 0.000 2.620 156 F HA 0.989 5.516 4.527 -0.000 0.000 0.320 156 F C -0.274 175.624 175.800 0.164 0.000 1.069 156 F CA -0.399 57.656 58.000 0.092 0.000 0.953 156 F CB 1.162 40.201 39.000 0.064 0.000 1.322 156 F HN 1.143 nan 8.300 nan 0.000 0.479 157 R N 1.588 122.303 120.500 0.358 0.000 2.575 157 R HA 0.694 5.034 4.340 -0.000 0.000 0.293 157 R C -1.424 175.122 176.300 0.410 0.000 0.983 157 R CA -0.187 56.053 56.100 0.233 0.000 0.887 157 R CB 0.567 30.923 30.300 0.094 0.000 1.184 157 R HN 1.011 nan 8.270 nan 0.000 0.445 158 D N 0.691 121.347 120.400 0.427 0.000 2.726 158 D HA 0.420 5.060 4.640 -0.000 0.000 0.241 158 D C 1.045 177.486 176.300 0.234 0.000 1.150 158 D CA 0.372 54.603 54.000 0.386 0.000 1.089 158 D CB 0.252 41.431 40.800 0.632 0.000 1.260 158 D HN 0.437 nan 8.370 nan 0.000 0.637 159 E N -1.182 119.140 120.200 0.203 0.000 2.274 159 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 159 E C 1.927 178.580 176.600 0.089 0.000 0.996 159 E CA 2.127 58.597 56.400 0.116 0.000 0.840 159 E CB -1.613 28.144 29.700 0.095 0.000 0.772 159 E HN 0.757 nan 8.360 nan 0.000 0.491 160 T N -0.315 114.312 114.554 0.121 0.000 2.668 160 T HA 0.305 4.655 4.350 -0.000 0.000 0.258 160 T C 0.817 175.518 174.700 0.002 0.000 1.051 160 T CA 1.428 63.578 62.100 0.084 0.000 1.155 160 T CB 0.097 69.052 68.868 0.146 0.000 0.864 160 T HN 0.416 nan 8.240 nan 0.000 0.413 161 D N -2.476 117.874 120.400 -0.084 0.000 2.768 161 D HA 0.428 5.068 4.640 -0.000 0.000 0.327 161 D C -0.976 175.053 176.300 -0.452 0.000 1.302 161 D CA -0.754 53.048 54.000 -0.330 0.000 0.897 161 D CB 1.298 41.779 40.800 -0.531 0.000 1.420 161 D HN 0.333 nan 8.370 nan 0.000 0.494 162 R N 0.812 121.032 120.500 -0.467 0.000 2.297 162 R HA 0.469 4.809 4.340 -0.000 0.000 0.308 162 R C -1.390 174.481 176.300 -0.714 0.000 1.029 162 R CA -0.289 55.555 56.100 -0.427 0.000 0.929 162 R CB 0.273 30.450 30.300 -0.204 0.000 1.046 162 R HN 0.322 nan 8.270 nan 0.000 0.461 163 F N 2.834 122.464 119.950 -0.534 0.000 2.403 163 F HA 0.419 4.946 4.527 -0.000 0.000 0.355 163 F C 0.919 176.549 175.800 -0.283 0.000 1.119 163 F CA -0.504 57.193 58.000 -0.506 0.000 1.007 163 F CB 1.968 40.449 39.000 -0.865 0.000 1.194 163 F HN 0.644 nan 8.300 nan 0.000 0.443 164 G N 0.958 109.757 108.800 -0.002 0.000 2.531 164 G HA2 0.582 4.542 3.960 -0.000 0.000 0.313 164 G HA3 0.582 4.542 3.960 -0.000 0.000 0.313 164 G C -0.683 174.249 174.900 0.054 0.000 1.238 164 G CA -1.008 44.102 45.100 0.018 0.000 0.994 164 G HN 0.840 nan 8.290 nan 0.000 0.493 165 A N -1.048 121.797 122.820 0.041 0.000 2.540 165 A HA 0.474 4.794 4.320 -0.000 0.000 0.264 165 A C 1.580 179.203 177.584 0.065 0.000 1.080 165 A CA 1.474 53.540 52.037 0.048 0.000 0.776 165 A CB -0.879 18.137 19.000 0.027 0.000 1.011 165 A HN 2.540 nan 8.150 nan 0.000 0.514 166 G N 2.165 111.022 108.800 0.095 0.000 2.259 166 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 166 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 166 G C 0.041 175.083 174.900 0.237 0.000 1.001 166 G CA 0.148 45.330 45.100 0.137 0.000 0.627 166 G HN 0.752 nan 8.290 nan 0.000 0.501 167 D N 0.446 120.956 120.400 0.183 0.000 2.372 167 D HA 0.483 5.123 4.640 -0.000 0.000 0.243 167 D C -0.043 176.347 176.300 0.149 0.000 1.121 167 D CA 0.385 54.512 54.000 0.211 0.000 0.898 167 D CB 1.751 42.703 40.800 0.254 0.000 1.202 167 D HN 0.313 nan 8.370 nan 0.000 0.428 168 I N 1.528 122.139 120.570 0.068 0.000 2.466 168 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 168 I C -0.361 175.706 176.117 -0.083 0.000 1.026 168 I CA -0.622 60.619 61.300 -0.099 0.000 1.078 168 I CB 1.729 39.516 38.000 -0.355 0.000 1.249 168 I HN 0.219 nan 8.210 nan 0.000 0.429 169 E N 7.548 127.587 120.200 -0.268 0.000 2.197 169 E HA 0.468 4.818 4.350 -0.000 0.000 0.281 169 E C -1.292 175.193 176.600 -0.192 0.000 0.995 169 E CA -0.671 55.532 56.400 -0.328 0.000 0.808 169 E CB 1.321 30.583 29.700 -0.730 0.000 1.093 169 E HN 0.498 nan 8.360 nan 0.000 0.394 170 I N 3.757 124.257 120.570 -0.117 0.000 2.354 170 I HA 0.432 4.602 4.170 -0.000 0.000 0.286 170 I C -0.160 175.876 176.117 -0.135 0.000 1.007 170 I CA -0.376 60.864 61.300 -0.100 0.000 1.167 170 I CB 1.566 39.547 38.000 -0.032 0.000 1.320 170 I HN 0.447 nan 8.210 nan 0.000 0.458 171 A N 4.394 127.079 122.820 -0.225 0.000 2.354 171 A HA 0.831 5.151 4.320 -0.000 0.000 0.321 171 A C -1.196 176.139 177.584 -0.415 0.000 1.125 171 A CA -0.400 51.422 52.037 -0.359 0.000 0.799 171 A CB 1.870 20.556 19.000 -0.523 0.000 1.293 171 A HN 0.652 nan 8.150 nan 0.000 0.452 172 D N -1.282 118.929 120.400 -0.314 0.000 2.652 172 D HA 0.322 4.962 4.640 -0.000 0.000 0.285 172 D C 0.757 177.141 176.300 0.139 0.000 1.173 172 D CA -0.399 53.546 54.000 -0.091 0.000 0.981 172 D CB 1.045 41.833 40.800 -0.019 0.000 1.440 172 D HN 0.404 nan 8.370 nan 0.000 0.485 173 Q N -0.478 119.401 119.800 0.131 0.000 2.197 173 Q HA -0.171 4.169 4.340 -0.000 0.000 0.207 173 Q C 0.617 176.694 176.000 0.127 0.000 0.984 173 Q CA 1.504 57.398 55.803 0.150 0.000 0.869 173 Q CB -0.020 28.771 28.738 0.088 0.000 0.906 173 Q HN 0.538 nan 8.270 nan 0.000 0.426 174 E N -0.149 120.111 120.200 0.099 0.000 2.368 174 E HA 0.128 4.478 4.350 -0.000 0.000 0.188 174 E C -0.476 176.174 176.600 0.084 0.000 1.061 174 E CA -0.122 56.321 56.400 0.072 0.000 0.933 174 E CB 0.171 29.898 29.700 0.045 0.000 1.091 174 E HN 0.017 nan 8.360 nan 0.000 0.458 175 L N 1.633 122.950 121.223 0.158 0.000 2.381 175 L HA 0.381 4.721 4.340 -0.000 0.000 0.274 175 L C -1.529 175.406 176.870 0.108 0.000 0.988 175 L CA -0.614 54.320 54.840 0.156 0.000 0.824 175 L CB 1.997 44.158 42.059 0.171 0.000 1.263 175 L HN -0.015 nan 8.230 nan 0.000 0.410 176 E N 3.271 123.496 120.200 0.042 0.000 2.210 176 E HA 0.659 5.009 4.350 -0.000 0.000 0.266 176 E C -1.410 175.224 176.600 0.057 0.000 0.883 176 E CA -0.566 55.820 56.400 -0.024 0.000 0.761 176 E CB 1.516 31.186 29.700 -0.050 0.000 1.156 176 E HN 0.710 nan 8.360 nan 0.000 0.412 177 H N -1.498 117.401 119.070 -0.285 0.000 3.042 177 H HA 0.662 5.218 4.556 -0.000 0.000 0.346 177 H C -1.245 173.877 175.328 -0.344 0.000 1.294 177 H CA -1.218 54.699 56.048 -0.218 0.000 1.141 177 H CB 1.555 31.263 29.762 -0.090 0.000 1.872 177 H HN 0.299 nan 8.280 nan 0.000 0.541 178 T N 3.577 117.980 114.554 -0.251 0.000 2.788 178 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 178 T C -2.838 171.797 174.700 -0.109 0.000 1.009 178 T CA -1.379 60.581 62.100 -0.233 0.000 0.949 178 T CB 1.128 69.944 68.868 -0.088 0.000 0.946 178 T HN 0.423 nan 8.240 nan 0.000 0.453 179 P HA 0.522 nan 4.420 nan 0.000 0.296 179 P C -1.014 176.287 177.300 0.002 0.000 1.306 179 P CA -0.649 62.433 63.100 -0.030 0.000 0.818 179 P CB 1.056 32.489 31.700 -0.444 0.000 0.969 180 V N 2.551 122.555 119.914 0.150 0.000 2.448 180 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 180 V C 0.400 176.597 176.094 0.172 0.000 1.025 180 V CA -1.091 61.274 62.300 0.107 0.000 0.859 180 V CB 1.503 33.379 31.823 0.088 0.000 0.988 180 V HN 0.683 nan 8.190 nan 0.000 0.431 181 A N 3.898 126.779 122.820 0.102 0.000 2.450 181 A HA 0.402 4.722 4.320 -0.000 0.000 0.255 181 A C 0.298 177.926 177.584 0.074 0.000 1.096 181 A CA -0.206 51.895 52.037 0.107 0.000 0.778 181 A CB -0.005 19.014 19.000 0.031 0.000 1.031 181 A HN 0.864 nan 8.150 nan 0.000 0.494 182 E N 1.621 121.864 120.200 0.073 0.000 2.354 182 E HA 0.132 4.482 4.350 -0.000 0.000 0.269 182 E C -0.203 176.405 176.600 0.013 0.000 1.036 182 E CA -0.261 56.162 56.400 0.038 0.000 0.876 182 E CB 0.729 30.447 29.700 0.029 0.000 1.009 182 E HN 0.539 nan 8.360 nan 0.000 0.416 183 R N 1.457 121.961 120.500 0.007 0.000 2.401 183 R HA 0.248 4.588 4.340 -0.000 0.000 0.299 183 R C 0.545 176.839 176.300 -0.010 0.000 1.064 183 R CA 0.383 56.481 56.100 -0.004 0.000 1.000 183 R CB 1.009 31.309 30.300 0.000 0.000 0.973 183 R HN 0.844 nan 8.270 nan 0.000 0.438 184 G N 0.618 109.406 108.800 -0.020 0.000 3.358 184 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.106 184 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.106 184 G C 0.483 175.361 174.900 -0.036 0.000 1.614 184 G CA 0.142 45.228 45.100 -0.024 0.000 1.046 184 G HN 0.452 nan 8.290 nan 0.000 0.320 185 L N -0.455 120.734 121.223 -0.057 0.000 2.425 185 L HA 0.667 5.007 4.340 -0.000 0.000 0.215 185 L C 0.675 177.458 176.870 -0.145 0.000 1.065 185 L CA 2.006 56.798 54.840 -0.081 0.000 0.842 185 L CB -0.734 41.278 42.059 -0.078 0.000 1.033 185 L HN 0.620 nan 8.230 nan 0.000 0.474 186 D N -2.308 117.982 120.400 -0.183 0.000 8.508 186 D HA -0.087 4.553 4.640 -0.000 0.000 0.254 186 D C -0.874 175.196 176.300 -0.383 0.000 2.363 186 D CA 0.685 54.476 54.000 -0.347 0.000 2.273 186 D CB -1.104 39.361 40.800 -0.558 0.000 0.857 186 D HN 0.692 nan 8.370 nan 0.000 0.553 187 C N 5.666 124.768 119.300 -0.329 0.000 2.203 187 C HA 0.697 5.157 4.460 -0.000 0.000 0.325 187 C C 0.214 175.068 174.990 -0.226 0.000 1.156 187 C CA -0.506 58.398 59.018 -0.190 0.000 1.597 187 C CB -1.356 26.361 27.740 -0.039 0.000 2.148 187 C HN 0.389 nan 8.230 nan 0.000 0.472 188 I N 5.929 126.382 120.570 -0.196 0.000 2.336 188 I HA 0.429 4.599 4.170 -0.000 0.000 0.292 188 I C 0.112 176.244 176.117 0.025 0.000 0.991 188 I CA -0.106 61.139 61.300 -0.090 0.000 1.227 188 I CB 1.016 38.965 38.000 -0.085 0.000 1.366 188 I HN 0.506 nan 8.210 nan 0.000 0.466 189 C N 6.071 125.414 119.300 0.070 0.000 2.712 189 C HA 0.561 5.021 4.460 -0.000 0.000 0.308 189 C C -0.356 174.664 174.990 0.050 0.000 1.201 189 C CA -0.606 58.444 59.018 0.055 0.000 1.554 189 C CB 1.933 29.684 27.740 0.018 0.000 2.117 189 C HN 0.600 nan 8.230 nan 0.000 0.480 190 L N 3.457 124.689 121.223 0.015 0.000 2.272 190 L HA 0.825 5.165 4.340 -0.000 0.000 0.289 190 L C 0.004 176.829 176.870 -0.075 0.000 1.032 190 L CA 0.265 55.090 54.840 -0.025 0.000 0.810 190 L CB 0.679 42.717 42.059 -0.034 0.000 1.205 190 L HN 0.865 nan 8.230 nan 0.000 0.422 191 A N 4.127 126.888 122.820 -0.098 0.000 2.469 191 A HA 1.025 5.345 4.320 -0.000 0.000 0.299 191 A C -1.250 176.220 177.584 -0.190 0.000 1.098 191 A CA -0.108 51.839 52.037 -0.150 0.000 0.737 191 A CB 1.697 20.621 19.000 -0.126 0.000 1.312 191 A HN 1.227 nan 8.150 nan 0.000 0.414 192 A N 0.226 122.871 122.820 -0.292 0.000 2.549 192 A HA 0.893 5.213 4.320 -0.000 0.000 0.297 192 A C -0.675 176.707 177.584 -0.336 0.000 1.061 192 A CA -0.346 51.480 52.037 -0.351 0.000 0.690 192 A CB 1.495 20.135 19.000 -0.601 0.000 1.287 192 A HN 1.386 nan 8.150 nan 0.000 0.402 193 T N 1.632 116.160 114.554 -0.044 0.000 3.071 193 T HA 0.538 4.888 4.350 -0.000 0.000 0.311 193 T C -0.915 173.984 174.700 0.332 0.000 1.042 193 T CA -0.768 61.429 62.100 0.161 0.000 1.028 193 T CB 1.389 70.319 68.868 0.104 0.000 1.068 193 T HN 0.799 nan 8.240 nan 0.000 0.451 194 D N 0.000 120.655 120.400 0.426 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.117 54.000 0.195 0.000 0.868 194 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683