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 2ztd_1_A DATA FIRST_RESID -6 DATA SEQUENCE MGRGSEFMIA SVRGEVLEVA LDHVVIEAAG VGYRVNATPA TLATLRQGTE DATA SEQUENCE ARLITAMIVR EDSMTLYGFP DGETRDLFLT LLSVSGVGPR LAMAALAVHD DATA SEQUENCE APALRQVLAD GNVAALTRVP GIGKRGAERM VLELRDKVGX XXXXXXXXXX DATA SEQUENCE XXAVRSPVVE ALVGLGFAAK QAEEATDTVL AANHDATTSS ALRSALSLLG DATA SEQUENCE KA 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 -6 M HA 0.000 nan 4.480 nan 0.000 0.227 -6 M C 0.000 176.264 176.300 -0.060 0.000 1.140 -6 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 -6 M CB 0.000 32.462 32.600 -0.230 0.000 1.302 -5 G N -1.129 107.605 108.800 -0.109 0.000 3.211 -5 G HA2 0.714 4.678 3.960 0.007 0.000 0.167 -5 G HA3 0.714 4.678 3.960 0.007 0.000 0.167 -5 G C 0.730 175.562 174.900 -0.114 0.000 1.212 -5 G CA 1.306 46.350 45.100 -0.094 0.000 0.928 -5 G HN 2.269 nan 8.290 nan 0.000 0.607 -4 R N -0.305 120.130 120.500 -0.107 0.000 2.339 -4 R HA 0.318 4.662 4.340 0.007 0.000 0.199 -4 R C 1.344 177.568 176.300 -0.128 0.000 1.018 -4 R CA 1.131 57.169 56.100 -0.103 0.000 1.036 -4 R CB -0.764 29.482 30.300 -0.090 0.000 0.899 -4 R HN 1.093 nan 8.270 nan 0.000 0.473 -3 G N -0.431 108.271 108.800 -0.164 0.000 4.873 -3 G HA2 0.442 4.406 3.960 0.007 0.000 0.314 -3 G HA3 0.442 4.406 3.960 0.007 0.000 0.314 -3 G C 0.126 174.882 174.900 -0.239 0.000 1.426 -3 G CA 0.558 45.546 45.100 -0.187 0.000 1.136 -3 G HN 0.444 nan 8.290 nan 0.000 0.589 -2 S N -1.026 114.554 115.700 -0.201 0.000 3.790 -2 S HA -0.047 4.427 4.470 0.007 0.000 0.628 -2 S C 0.580 174.993 174.600 -0.312 0.000 2.348 -2 S CA 1.304 59.379 58.200 -0.208 0.000 3.927 -2 S CB -1.005 62.104 63.200 -0.152 0.000 0.236 -2 S HN 1.904 nan 8.310 nan 0.000 0.953 -1 E N 0.713 120.744 120.200 -0.283 0.000 2.304 -1 E HA 0.639 4.993 4.350 0.007 0.000 0.277 -1 E C -0.851 175.738 176.600 -0.019 0.000 0.898 -1 E CA -0.323 55.959 56.400 -0.196 0.000 0.764 -1 E CB 1.153 30.834 29.700 -0.032 0.000 1.216 -1 E HN 1.049 nan 8.360 nan 0.000 0.419 0 F N -1.271 118.702 119.950 0.038 0.000 2.849 0 F HA 0.737 5.266 4.527 0.005 0.000 0.341 0 F C 1.068 176.890 175.800 0.036 0.000 1.185 0 F CA -1.836 56.192 58.000 0.046 0.000 1.007 0 F CB 1.255 40.297 39.000 0.069 0.000 1.454 0 F HN 0.631 nan 8.300 nan 0.000 0.518 1 M N 0.159 119.874 119.600 0.191 0.000 2.718 1 M HA 0.450 4.934 4.480 0.007 0.000 0.259 1 M C -0.303 175.905 176.300 -0.154 0.000 1.240 1 M CA 0.914 56.230 55.300 0.028 0.000 1.210 1 M CB 0.536 33.157 32.600 0.035 0.000 1.281 1 M HN 0.370 nan 8.290 nan 0.000 0.515 2 I N 1.541 121.951 120.570 -0.268 0.000 2.291 2 I HA 0.175 4.349 4.170 0.007 0.000 0.292 2 I C 0.725 176.526 176.117 -0.527 0.000 1.064 2 I CA -0.396 60.709 61.300 -0.326 0.000 1.269 2 I CB 1.211 39.052 38.000 -0.265 0.000 1.418 2 I HN 0.308 nan 8.210 nan 0.000 0.485 3 A N 4.906 127.475 122.820 -0.419 0.000 2.169 3 A HA 0.248 4.572 4.320 0.007 0.000 0.210 3 A C 0.761 178.222 177.584 -0.204 0.000 1.168 3 A CA 0.499 52.295 52.037 -0.401 0.000 0.813 3 A CB 0.164 19.044 19.000 -0.201 0.000 0.861 3 A HN 0.711 nan 8.150 nan 0.000 0.481 4 S N -2.267 113.321 115.700 -0.187 0.000 2.595 4 S HA 0.591 5.065 4.470 0.007 0.000 0.270 4 S C -1.392 173.101 174.600 -0.179 0.000 1.145 4 S CA -0.550 57.569 58.200 -0.134 0.000 0.825 4 S CB 1.313 64.469 63.200 -0.074 0.000 1.107 4 S HN 0.490 nan 8.310 nan 0.000 0.461 5 V N 1.478 121.298 119.914 -0.156 0.000 2.638 5 V HA 0.768 4.892 4.120 0.007 0.000 0.306 5 V C -0.217 175.825 176.094 -0.086 0.000 1.052 5 V CA -0.590 61.602 62.300 -0.179 0.000 0.885 5 V CB 1.780 33.453 31.823 -0.251 0.000 0.999 5 V HN 1.034 nan 8.190 nan 0.000 0.424 6 R N 2.377 122.841 120.500 -0.059 0.000 2.744 6 R HA 0.856 5.200 4.340 0.007 0.000 0.279 6 R C -0.110 176.190 176.300 0.001 0.000 0.977 6 R CA 0.381 56.467 56.100 -0.024 0.000 0.906 6 R CB 2.367 32.653 30.300 -0.022 0.000 1.197 6 R HN 1.105 nan 8.270 nan 0.000 0.463 7 G N 1.801 110.606 108.800 0.008 0.000 2.339 7 G HA2 -0.064 3.900 3.960 0.007 0.000 0.275 7 G HA3 -0.064 3.900 3.960 0.007 0.000 0.275 7 G C -1.635 173.274 174.900 0.015 0.000 1.323 7 G CA -0.848 44.262 45.100 0.018 0.000 0.927 7 G HN 0.579 nan 8.290 nan 0.000 0.486 8 E N -0.077 120.133 120.200 0.017 0.000 2.290 8 E HA 0.426 4.780 4.350 0.007 0.000 0.277 8 E C 0.188 176.795 176.600 0.010 0.000 1.035 8 E CA -0.432 55.974 56.400 0.010 0.000 0.873 8 E CB 1.041 30.745 29.700 0.007 0.000 1.029 8 E HN 0.352 nan 8.360 nan 0.000 0.419 9 V N 7.185 127.102 119.914 0.004 0.000 2.479 9 V HA -0.044 4.080 4.120 0.007 0.000 0.281 9 V C 1.193 177.286 176.094 -0.001 0.000 1.031 9 V CA 0.449 62.749 62.300 0.001 0.000 1.038 9 V CB 0.601 32.419 31.823 -0.007 0.000 0.981 9 V HN 0.769 nan 8.190 nan 0.000 0.478 10 L N 3.352 124.576 121.223 0.003 0.000 2.515 10 L HA 0.420 4.764 4.340 0.007 0.000 0.223 10 L C 0.819 177.688 176.870 -0.002 0.000 1.079 10 L CA 0.436 55.276 54.840 -0.000 0.000 0.857 10 L CB 0.366 42.425 42.059 0.000 0.000 1.050 10 L HN 0.775 nan 8.230 nan 0.000 0.476 11 E N 0.350 120.549 120.200 -0.002 0.000 2.397 11 E HA 0.304 4.658 4.350 0.007 0.000 0.293 11 E C -1.779 174.798 176.600 -0.040 0.000 0.930 11 E CA -0.383 56.009 56.400 -0.013 0.000 0.793 11 E CB 2.367 32.074 29.700 0.012 0.000 1.259 11 E HN -0.216 nan 8.360 nan 0.000 0.406 12 V N 3.109 122.981 119.914 -0.069 0.000 2.357 12 V HA 0.757 4.881 4.120 0.007 0.000 0.284 12 V C 0.317 176.309 176.094 -0.169 0.000 1.018 12 V CA -0.090 62.143 62.300 -0.111 0.000 0.841 12 V CB 0.597 32.373 31.823 -0.078 0.000 0.991 12 V HN 0.772 nan 8.190 nan 0.000 0.437 13 A N 4.289 126.918 122.820 -0.319 0.000 2.373 13 A HA 0.814 5.138 4.320 0.007 0.000 0.291 13 A C 0.704 178.121 177.584 -0.279 0.000 1.171 13 A CA -0.684 51.136 52.037 -0.362 0.000 0.922 13 A CB 0.944 19.486 19.000 -0.764 0.000 1.400 13 A HN 0.741 nan 8.150 nan 0.000 0.474 14 L N -0.389 120.712 121.223 -0.203 0.000 2.478 14 L HA 0.062 4.406 4.340 0.007 0.000 0.223 14 L C 0.490 177.302 176.870 -0.096 0.000 1.140 14 L CA 1.238 56.006 54.840 -0.120 0.000 0.842 14 L CB -0.312 41.706 42.059 -0.068 0.000 0.953 14 L HN 0.872 nan 8.230 nan 0.000 0.452 15 D N -2.093 118.237 120.400 -0.117 0.000 2.594 15 D HA 0.083 4.727 4.640 0.007 0.000 0.256 15 D C 0.224 176.549 176.300 0.042 0.000 1.393 15 D CA -0.218 53.774 54.000 -0.014 0.000 0.797 15 D CB 0.078 40.913 40.800 0.057 0.000 1.110 15 D HN 0.407 nan 8.370 nan 0.000 0.495 16 H N -2.783 116.245 119.070 -0.071 0.000 2.921 16 H HA 0.524 5.085 4.556 0.008 0.000 0.287 16 H C -2.197 173.085 175.328 -0.076 0.000 1.434 16 H CA -0.914 55.078 56.048 -0.093 0.000 1.178 16 H CB 0.943 30.649 29.762 -0.094 0.000 1.836 16 H HN -0.051 nan 8.280 nan 0.000 0.495 17 V N 1.012 120.971 119.914 0.074 0.000 3.078 17 V HA 0.574 4.698 4.120 0.007 0.000 0.311 17 V C -1.178 174.990 176.094 0.123 0.000 1.138 17 V CA -0.645 61.673 62.300 0.029 0.000 1.007 17 V CB 2.144 33.950 31.823 -0.028 0.000 1.045 17 V HN 0.642 nan 8.190 nan 0.000 0.432 18 V N 6.280 126.245 119.914 0.084 0.000 2.357 18 V HA 0.541 4.665 4.120 0.007 0.000 0.284 18 V C -0.269 175.850 176.094 0.043 0.000 1.018 18 V CA -0.309 62.030 62.300 0.065 0.000 0.841 18 V CB 1.302 33.154 31.823 0.049 0.000 0.991 18 V HN 0.650 nan 8.190 nan 0.000 0.437 19 I N 3.942 124.550 120.570 0.063 0.000 2.362 19 I HA 0.405 4.579 4.170 0.007 0.000 0.289 19 I C 0.207 176.388 176.117 0.107 0.000 0.994 19 I CA -0.340 60.999 61.300 0.064 0.000 1.158 19 I CB 1.756 39.785 38.000 0.048 0.000 1.315 19 I HN 0.621 nan 8.210 nan 0.000 0.451 20 E N 5.969 126.208 120.200 0.066 0.000 2.089 20 E HA 0.561 4.915 4.350 0.007 0.000 0.284 20 E C -0.873 175.779 176.600 0.087 0.000 1.023 20 E CA -0.547 55.890 56.400 0.061 0.000 0.819 20 E CB 1.005 30.714 29.700 0.015 0.000 1.076 20 E HN 0.717 nan 8.360 nan 0.000 0.396 21 A N 3.712 126.628 122.820 0.160 0.000 2.287 21 A HA 0.617 4.941 4.320 0.007 0.000 0.317 21 A C 0.333 177.989 177.584 0.121 0.000 1.220 21 A CA 0.085 52.209 52.037 0.144 0.000 0.835 21 A CB 0.981 20.087 19.000 0.177 0.000 1.180 21 A HN 1.058 nan 8.150 nan 0.000 0.500 22 A N 1.883 124.741 122.820 0.064 0.000 2.739 22 A HA 0.233 4.557 4.320 0.007 0.000 0.296 22 A C 1.967 179.564 177.584 0.021 0.000 1.488 22 A CA 1.591 53.654 52.037 0.043 0.000 0.746 22 A CB -1.694 17.339 19.000 0.055 0.000 1.047 22 A HN 3.090 nan 8.150 nan 0.000 0.477 23 G N -3.247 105.557 108.800 0.007 0.000 2.228 23 G HA2 -0.110 3.854 3.960 0.007 0.000 0.270 23 G HA3 -0.110 3.854 3.960 0.007 0.000 0.270 23 G C 0.495 175.361 174.900 -0.055 0.000 0.976 23 G CA 0.794 45.883 45.100 -0.019 0.000 0.636 23 G HN 1.949 nan 8.290 nan 0.000 0.542 24 V N 1.148 121.019 119.914 -0.073 0.000 2.383 24 V HA 0.655 4.779 4.120 0.007 0.000 0.275 24 V C 1.007 176.923 176.094 -0.296 0.000 1.036 24 V CA -0.002 62.158 62.300 -0.232 0.000 0.889 24 V CB 1.487 33.099 31.823 -0.352 0.000 0.985 24 V HN 0.700 nan 8.190 nan 0.000 0.459 25 G N 4.120 112.739 108.800 -0.302 0.000 2.404 25 G HA2 0.478 4.442 3.960 0.007 0.000 0.316 25 G HA3 0.478 4.442 3.960 0.007 0.000 0.316 25 G C -0.922 173.812 174.900 -0.276 0.000 1.074 25 G CA -0.214 44.772 45.100 -0.191 0.000 0.989 25 G HN 0.583 nan 8.290 nan 0.000 0.430 26 Y N 1.640 121.915 120.300 -0.041 0.000 2.350 26 Y HA 0.304 4.857 4.550 0.005 0.000 0.340 26 Y C 1.107 176.969 175.900 -0.064 0.000 1.006 26 Y CA -0.624 57.442 58.100 -0.056 0.000 1.166 26 Y CB 1.212 39.637 38.460 -0.058 0.000 1.168 26 Y HN 0.435 nan 8.280 nan 0.000 0.502 27 R N 3.977 124.494 120.500 0.028 0.000 2.248 27 R HA 0.448 4.792 4.340 0.007 0.000 0.328 27 R C -1.344 174.922 176.300 -0.057 0.000 1.067 27 R CA -0.414 55.662 56.100 -0.040 0.000 0.924 27 R CB 0.224 30.430 30.300 -0.157 0.000 1.013 27 R HN 0.600 nan 8.270 nan 0.000 0.454 28 V N 2.094 121.977 119.914 -0.052 0.000 2.444 28 V HA 0.452 4.576 4.120 0.007 0.000 0.294 28 V C -0.774 175.234 176.094 -0.143 0.000 1.022 28 V CA -1.291 60.928 62.300 -0.134 0.000 0.850 28 V CB 1.651 33.397 31.823 -0.128 0.000 0.992 28 V HN 0.666 nan 8.190 nan 0.000 0.426 29 N N 3.082 121.627 118.700 -0.259 0.000 2.530 29 N HA 0.789 5.533 4.740 0.007 0.000 0.273 29 N C -0.082 175.281 175.510 -0.245 0.000 1.173 29 N CA 0.534 53.467 53.050 -0.195 0.000 0.967 29 N CB 1.592 39.922 38.487 -0.261 0.000 1.109 29 N HN 1.280 nan 8.380 nan 0.000 0.453 30 A N 0.108 122.826 122.820 -0.170 0.000 2.606 30 A HA 0.632 4.956 4.320 0.007 0.000 0.293 30 A C -0.190 177.321 177.584 -0.122 0.000 1.082 30 A CA -0.912 50.978 52.037 -0.246 0.000 0.685 30 A CB 0.428 19.291 19.000 -0.230 0.000 1.284 30 A HN 0.612 nan 8.150 nan 0.000 0.408 31 T N -0.607 113.890 114.554 -0.095 0.000 2.860 31 T HA 0.421 4.775 4.350 0.007 0.000 0.299 31 T C -1.809 172.875 174.700 -0.026 0.000 1.045 31 T CA -0.832 61.257 62.100 -0.018 0.000 1.071 31 T CB 0.571 69.462 68.868 0.038 0.000 0.985 31 T HN 0.240 nan 8.240 nan 0.000 0.537 32 P HA -0.046 nan 4.420 nan 0.000 0.218 32 P C 1.559 178.851 177.300 -0.014 0.000 1.148 32 P CA 1.401 64.488 63.100 -0.021 0.000 0.822 32 P CB -0.261 31.431 31.700 -0.014 0.000 0.784 33 A N -0.865 121.956 122.820 0.003 0.000 1.898 33 A HA -0.151 4.173 4.320 0.007 0.000 0.216 33 A C 2.174 179.763 177.584 0.008 0.000 1.181 33 A CA 2.286 54.331 52.037 0.012 0.000 0.620 33 A CB -1.785 17.235 19.000 0.032 0.000 0.819 33 A HN 0.172 nan 8.150 nan 0.000 0.442 34 T N 0.438 114.994 114.554 0.004 0.000 2.821 34 T HA -0.017 4.337 4.350 0.007 0.000 0.267 34 T C 1.738 176.421 174.700 -0.028 0.000 1.046 34 T CA 1.232 63.328 62.100 -0.007 0.000 1.139 34 T CB -0.333 68.518 68.868 -0.029 0.000 0.871 34 T HN 0.327 nan 8.240 nan 0.000 0.454 35 L N 0.769 121.967 121.223 -0.042 0.000 2.191 35 L HA -0.016 4.328 4.340 0.007 0.000 0.212 35 L C 2.850 179.696 176.870 -0.040 0.000 1.103 35 L CA 0.859 55.667 54.840 -0.053 0.000 0.769 35 L CB -0.495 41.522 42.059 -0.070 0.000 0.908 35 L HN 0.258 nan 8.230 nan 0.000 0.438 36 A N -0.522 122.282 122.820 -0.027 0.000 2.119 36 A HA -0.125 4.199 4.320 0.007 0.000 0.216 36 A C 2.294 179.869 177.584 -0.015 0.000 1.152 36 A CA 1.515 53.539 52.037 -0.020 0.000 0.708 36 A CB -0.630 18.362 19.000 -0.013 0.000 0.805 36 A HN 0.476 nan 8.150 nan 0.000 0.460 37 T N -2.180 112.366 114.554 -0.012 0.000 3.113 37 T HA 0.328 4.682 4.350 0.007 0.000 0.256 37 T C 0.430 175.123 174.700 -0.012 0.000 1.131 37 T CA -0.014 62.081 62.100 -0.008 0.000 1.074 37 T CB -0.459 68.408 68.868 -0.001 0.000 0.944 37 T HN 0.207 nan 8.240 nan 0.000 0.516 38 L N 1.987 123.198 121.223 -0.020 0.000 2.289 38 L HA 0.599 4.943 4.340 0.007 0.000 0.285 38 L C 0.093 176.949 176.870 -0.022 0.000 1.049 38 L CA -1.056 53.771 54.840 -0.022 0.000 0.804 38 L CB 1.137 43.178 42.059 -0.031 0.000 1.195 38 L HN -0.002 nan 8.230 nan 0.000 0.428 39 R N 2.853 123.342 120.500 -0.017 0.000 2.439 39 R HA 0.258 4.602 4.340 0.007 0.000 0.310 39 R C -0.498 175.793 176.300 -0.015 0.000 0.955 39 R CA -0.782 55.308 56.100 -0.016 0.000 0.853 39 R CB 1.888 32.181 30.300 -0.012 0.000 1.171 39 R HN 0.630 nan 8.270 nan 0.000 0.449 40 Q N 0.327 120.117 119.800 -0.018 0.000 2.354 40 Q HA 0.052 4.396 4.340 0.007 0.000 0.310 40 Q C 0.854 176.847 176.000 -0.010 0.000 1.104 40 Q CA 2.023 57.817 55.803 -0.014 0.000 0.968 40 Q CB 0.309 29.037 28.738 -0.017 0.000 1.251 40 Q HN 0.867 nan 8.270 nan 0.000 0.411 41 G N 1.856 110.651 108.800 -0.007 0.000 2.234 41 G HA2 -0.320 3.644 3.960 0.007 0.000 0.260 41 G HA3 -0.320 3.644 3.960 0.007 0.000 0.260 41 G C 0.145 175.042 174.900 -0.004 0.000 0.987 41 G CA 0.644 45.740 45.100 -0.006 0.000 0.625 41 G HN 1.023 nan 8.290 nan 0.000 0.532 42 T N -2.137 112.414 114.554 -0.005 0.000 2.950 42 T HA 0.680 5.034 4.350 0.007 0.000 0.288 42 T C -0.167 174.532 174.700 -0.002 0.000 1.035 42 T CA 0.024 62.122 62.100 -0.003 0.000 1.028 42 T CB 2.669 71.534 68.868 -0.004 0.000 1.109 42 T HN 0.374 nan 8.240 nan 0.000 0.514 43 E N 0.134 120.334 120.200 -0.001 0.000 2.313 43 E HA 0.520 4.874 4.350 0.007 0.000 0.276 43 E C -0.677 175.922 176.600 -0.002 0.000 1.031 43 E CA -0.702 55.699 56.400 0.000 0.000 0.857 43 E CB 0.694 30.395 29.700 0.001 0.000 1.040 43 E HN 0.900 nan 8.360 nan 0.000 0.408 44 A N 4.557 127.376 122.820 -0.002 0.000 2.527 44 A HA 0.662 4.986 4.320 0.007 0.000 0.293 44 A C -1.145 176.434 177.584 -0.008 0.000 1.117 44 A CA -0.789 51.244 52.037 -0.005 0.000 0.723 44 A CB 1.768 20.762 19.000 -0.009 0.000 1.313 44 A HN 0.675 nan 8.150 nan 0.000 0.411 45 R N 1.122 121.616 120.500 -0.010 0.000 2.538 45 R HA 0.676 5.020 4.340 0.007 0.000 0.292 45 R C -2.213 174.079 176.300 -0.013 0.000 1.008 45 R CA -0.453 55.638 56.100 -0.015 0.000 0.896 45 R CB 1.080 31.374 30.300 -0.011 0.000 1.187 45 R HN 0.692 nan 8.270 nan 0.000 0.440 46 L N 4.842 126.050 121.223 -0.026 0.000 2.346 46 L HA 0.513 4.857 4.340 0.007 0.000 0.274 46 L C -0.348 176.518 176.870 -0.007 0.000 1.007 46 L CA -1.311 53.517 54.840 -0.020 0.000 0.818 46 L CB 2.018 44.042 42.059 -0.058 0.000 1.284 46 L HN 0.536 nan 8.230 nan 0.000 0.424 47 I N 2.020 122.621 120.570 0.053 0.000 2.352 47 I HA 0.253 4.427 4.170 0.007 0.000 0.290 47 I C 0.546 176.763 176.117 0.165 0.000 1.036 47 I CA -0.118 61.235 61.300 0.087 0.000 1.336 47 I CB 0.865 38.942 38.000 0.127 0.000 1.407 47 I HN 0.566 nan 8.210 nan 0.000 0.497 48 T N 2.645 117.246 114.554 0.077 0.000 2.912 48 T HA 0.863 5.217 4.350 0.007 0.000 0.288 48 T C -0.319 174.478 174.700 0.162 0.000 1.030 48 T CA -0.931 61.227 62.100 0.098 0.000 1.020 48 T CB 2.257 71.086 68.868 -0.066 0.000 1.056 48 T HN 0.661 nan 8.240 nan 0.000 0.480 49 A N 3.061 126.126 122.820 0.408 0.000 2.288 49 A HA 0.685 5.009 4.320 0.007 0.000 0.320 49 A C -0.172 177.700 177.584 0.481 0.000 1.217 49 A CA -0.914 51.517 52.037 0.656 0.000 0.840 49 A CB 0.585 20.120 19.000 0.892 0.000 1.179 49 A HN 1.029 nan 8.150 nan 0.000 0.504 50 M N 4.219 124.066 119.600 0.411 0.000 2.144 50 M HA 0.534 5.018 4.480 0.007 0.000 0.356 50 M C -1.365 175.170 176.300 0.392 0.000 1.217 50 M CA -0.123 55.347 55.300 0.284 0.000 1.087 50 M CB 0.250 32.912 32.600 0.104 0.000 1.609 50 M HN 0.570 nan 8.290 nan 0.000 0.467 51 I N 5.851 126.630 120.570 0.349 0.000 2.362 51 I HA 0.376 4.550 4.170 0.007 0.000 0.289 51 I C -1.023 175.216 176.117 0.204 0.000 0.994 51 I CA -0.915 60.573 61.300 0.312 0.000 1.158 51 I CB 1.656 39.912 38.000 0.427 0.000 1.315 51 I HN 0.403 nan 8.210 nan 0.000 0.451 52 V N 7.267 127.276 119.914 0.158 0.000 2.378 52 V HA 0.529 4.652 4.120 0.007 0.000 0.288 52 V C -0.012 176.135 176.094 0.088 0.000 1.016 52 V CA -0.624 61.743 62.300 0.111 0.000 0.840 52 V CB 1.593 33.476 31.823 0.099 0.000 0.994 52 V HN 0.647 nan 8.190 nan 0.000 0.431 53 R N 2.334 122.880 120.500 0.076 0.000 2.888 53 R HA 0.408 4.752 4.340 0.007 0.000 0.266 53 R C 1.089 177.417 176.300 0.046 0.000 1.020 53 R CA -0.868 55.267 56.100 0.059 0.000 0.963 53 R CB 1.139 31.477 30.300 0.063 0.000 1.197 53 R HN 0.780 nan 8.270 nan 0.000 0.481 54 E N 0.442 120.664 120.200 0.036 0.000 2.147 54 E HA -0.226 4.128 4.350 0.007 0.000 0.199 54 E C -0.326 176.290 176.600 0.027 0.000 1.005 54 E CA 1.689 58.106 56.400 0.028 0.000 0.810 54 E CB 0.277 29.991 29.700 0.023 0.000 0.736 54 E HN 0.354 nan 8.360 nan 0.000 0.460 55 D N -0.557 119.861 120.400 0.030 0.000 2.513 55 D HA 0.101 4.745 4.640 0.007 0.000 0.222 55 D C -0.551 175.765 176.300 0.028 0.000 1.210 55 D CA 0.272 54.287 54.000 0.025 0.000 0.825 55 D CB 1.042 41.855 40.800 0.022 0.000 1.037 55 D HN 0.074 nan 8.370 nan 0.000 0.506 56 S N -0.646 115.077 115.700 0.037 0.000 2.565 56 S HA 0.677 5.151 4.470 0.007 0.000 0.269 56 S C -0.999 173.632 174.600 0.052 0.000 1.153 56 S CA -0.926 57.298 58.200 0.039 0.000 0.835 56 S CB 2.195 65.424 63.200 0.047 0.000 1.122 56 S HN -0.074 nan 8.310 nan 0.000 0.462 57 M N 1.963 121.589 119.600 0.043 0.000 2.213 57 M HA 0.475 4.959 4.480 0.007 0.000 0.286 57 M C -1.424 174.896 176.300 0.034 0.000 1.008 57 M CA -0.312 55.022 55.300 0.057 0.000 0.937 57 M CB 2.433 35.064 32.600 0.051 0.000 1.600 57 M HN 0.855 nan 8.290 nan 0.000 0.450 58 T N 3.497 118.083 114.554 0.052 0.000 2.912 58 T HA 0.664 5.018 4.350 0.007 0.000 0.299 58 T C -0.581 174.077 174.700 -0.071 0.000 1.052 58 T CA -0.709 61.355 62.100 -0.059 0.000 0.996 58 T CB 2.035 70.836 68.868 -0.112 0.000 1.070 58 T HN 0.513 nan 8.240 nan 0.000 0.465 59 L N 2.885 123.987 121.223 -0.201 0.000 2.282 59 L HA 0.542 4.886 4.340 0.007 0.000 0.288 59 L C -1.099 175.520 176.870 -0.418 0.000 1.033 59 L CA -0.925 53.817 54.840 -0.164 0.000 0.807 59 L CB 0.661 42.650 42.059 -0.115 0.000 1.209 59 L HN 0.661 nan 8.230 nan 0.000 0.423 60 Y N 1.187 121.439 120.300 -0.079 0.000 2.352 60 Y HA 0.678 5.230 4.550 0.004 0.000 0.339 60 Y C 0.688 176.291 175.900 -0.495 0.000 0.992 60 Y CA -0.720 57.173 58.100 -0.343 0.000 1.100 60 Y CB 2.111 40.283 38.460 -0.480 0.000 1.192 60 Y HN 0.556 nan 8.280 nan 0.000 0.458 61 G N 2.251 110.598 108.800 -0.755 0.000 2.481 61 G HA2 0.781 4.745 3.960 0.007 0.000 0.315 61 G HA3 0.781 4.745 3.960 0.007 0.000 0.315 61 G C -1.788 172.466 174.900 -1.076 0.000 1.231 61 G CA -0.664 44.051 45.100 -0.642 0.000 0.968 61 G HN 0.419 nan 8.290 nan 0.000 0.482 62 F N -0.561 119.372 119.950 -0.028 0.000 2.686 62 F HA 0.456 4.986 4.527 0.005 0.000 0.311 62 F C -1.979 173.819 175.800 -0.002 0.000 1.128 62 F CA -1.803 56.189 58.000 -0.014 0.000 0.946 62 F CB 2.122 41.121 39.000 -0.001 0.000 1.336 62 F HN 0.277 nan 8.300 nan 0.000 0.457 63 P HA 0.008 nan 4.420 nan 0.000 0.219 63 P C -0.713 176.648 177.300 0.101 0.000 1.150 63 P CA 1.451 64.614 63.100 0.106 0.000 0.814 63 P CB 0.070 31.822 31.700 0.087 0.000 0.787 64 D N -3.665 116.809 120.400 0.123 0.000 2.579 64 D HA 0.302 4.946 4.640 0.007 0.000 0.257 64 D C 1.225 177.577 176.300 0.086 0.000 1.176 64 D CA -0.974 53.077 54.000 0.085 0.000 0.914 64 D CB 0.040 40.874 40.800 0.058 0.000 1.431 64 D HN -0.106 nan 8.370 nan 0.000 0.454 65 G N -0.359 108.481 108.800 0.066 0.000 2.432 65 G HA2 -0.231 3.733 3.960 0.007 0.000 0.219 65 G HA3 -0.231 3.733 3.960 0.007 0.000 0.219 65 G C 0.935 175.852 174.900 0.028 0.000 1.135 65 G CA 0.835 45.973 45.100 0.064 0.000 0.767 65 G HN 0.499 nan 8.290 nan 0.000 0.550 66 E N 0.504 120.713 120.200 0.015 0.000 2.051 66 E HA -0.054 4.300 4.350 0.007 0.000 0.192 66 E C 2.719 179.292 176.600 -0.045 0.000 0.991 66 E CA 1.542 57.938 56.400 -0.007 0.000 0.799 66 E CB -0.896 28.805 29.700 0.003 0.000 0.748 66 E HN 0.300 nan 8.360 nan 0.000 0.449 67 T N 0.888 115.412 114.554 -0.050 0.000 2.746 67 T HA -0.137 4.217 4.350 0.007 0.000 0.267 67 T C 1.802 176.251 174.700 -0.419 0.000 1.039 67 T CA 1.166 63.186 62.100 -0.134 0.000 1.142 67 T CB -0.107 68.751 68.868 -0.016 0.000 0.866 67 T HN 0.032 nan 8.240 nan 0.000 0.444 68 R N 1.308 121.576 120.500 -0.387 0.000 2.091 68 R HA -0.137 4.207 4.340 0.007 0.000 0.238 68 R C 1.584 177.779 176.300 -0.175 0.000 1.136 68 R CA 1.732 57.547 56.100 -0.474 0.000 0.959 68 R CB -0.657 29.674 30.300 0.052 0.000 0.856 68 R HN 0.340 nan 8.270 nan 0.000 0.437 69 D N 0.709 121.062 120.400 -0.078 0.000 2.178 69 D HA -0.156 4.488 4.640 0.007 0.000 0.202 69 D C 1.807 178.058 176.300 -0.081 0.000 0.974 69 D CA 0.624 54.595 54.000 -0.048 0.000 0.841 69 D CB -0.243 40.540 40.800 -0.028 0.000 0.953 69 D HN 0.172 nan 8.370 nan 0.000 0.478 70 L N -0.001 121.160 121.223 -0.104 0.000 2.056 70 L HA -0.060 4.284 4.340 0.007 0.000 0.207 70 L C 1.983 178.805 176.870 -0.080 0.000 1.078 70 L CA 1.317 56.107 54.840 -0.083 0.000 0.749 70 L CB -0.815 41.204 42.059 -0.067 0.000 0.901 70 L HN -0.038 nan 8.230 nan 0.000 0.433 71 F N 0.039 119.810 119.950 -0.299 0.000 2.069 71 F HA -0.250 4.281 4.527 0.006 0.000 0.298 71 F C 2.070 177.780 175.800 -0.151 0.000 1.113 71 F CA 2.074 59.923 58.000 -0.251 0.000 1.214 71 F CB -0.569 38.163 39.000 -0.447 0.000 0.978 71 F HN 0.077 nan 8.300 nan 0.000 0.474 72 L N -0.302 120.769 121.223 -0.255 0.000 2.042 72 L HA -0.276 4.068 4.340 0.007 0.000 0.210 72 L C 2.377 179.082 176.870 -0.274 0.000 1.076 72 L CA 1.904 56.559 54.840 -0.308 0.000 0.749 72 L CB -1.329 40.638 42.059 -0.153 0.000 0.893 72 L HN 0.207 nan 8.230 nan 0.000 0.432 73 T N 0.368 114.807 114.554 -0.191 0.000 2.684 73 T HA -0.185 4.168 4.350 0.007 0.000 0.267 73 T C 1.971 176.574 174.700 -0.161 0.000 1.036 73 T CA 1.358 63.370 62.100 -0.147 0.000 1.148 73 T CB -0.348 68.460 68.868 -0.101 0.000 0.863 73 T HN 0.198 nan 8.240 nan 0.000 0.436 74 L N 0.618 121.732 121.223 -0.181 0.000 2.043 74 L HA -0.131 4.213 4.340 0.007 0.000 0.212 74 L C 2.428 179.171 176.870 -0.212 0.000 1.075 74 L CA 1.333 56.072 54.840 -0.168 0.000 0.752 74 L CB -0.807 41.164 42.059 -0.148 0.000 0.891 74 L HN 0.277 nan 8.230 nan 0.000 0.432 75 L N -0.228 120.797 121.223 -0.331 0.000 2.353 75 L HA -0.141 4.203 4.340 0.007 0.000 0.220 75 L C 2.633 179.391 176.870 -0.187 0.000 1.133 75 L CA 1.083 55.743 54.840 -0.300 0.000 0.798 75 L CB -0.638 41.173 42.059 -0.413 0.000 0.922 75 L HN 0.401 nan 8.230 nan 0.000 0.445 76 S N -1.315 114.288 115.700 -0.162 0.000 2.561 76 S HA 0.033 4.507 4.470 0.007 0.000 0.225 76 S C 0.766 175.313 174.600 -0.088 0.000 0.977 76 S CA -0.320 57.811 58.200 -0.114 0.000 0.926 76 S CB -0.438 62.699 63.200 -0.104 0.000 0.769 76 S HN 0.083 nan 8.310 nan 0.000 0.533 77 V N 2.833 122.694 119.914 -0.088 0.000 2.498 77 V HA 0.285 4.409 4.120 0.007 0.000 0.279 77 V C 0.374 176.433 176.094 -0.057 0.000 1.048 77 V CA -0.590 61.672 62.300 -0.064 0.000 0.967 77 V CB 1.108 32.897 31.823 -0.056 0.000 0.988 77 V HN 0.346 nan 8.190 nan 0.000 0.473 78 S N 3.843 119.517 115.700 -0.043 0.000 2.498 78 S HA 0.425 4.898 4.470 0.007 0.000 0.281 78 S C 1.224 175.806 174.600 -0.030 0.000 1.265 78 S CA 0.604 58.783 58.200 -0.036 0.000 1.071 78 S CB 0.390 63.574 63.200 -0.028 0.000 0.894 78 S HN 1.463 nan 8.310 nan 0.000 0.491 79 G N 2.122 110.905 108.800 -0.029 0.000 2.195 79 G HA2 -0.217 3.747 3.960 0.007 0.000 0.224 79 G HA3 -0.217 3.747 3.960 0.007 0.000 0.224 79 G C -0.029 174.857 174.900 -0.023 0.000 0.990 79 G CA -0.271 44.817 45.100 -0.020 0.000 0.639 79 G HN 0.694 nan 8.290 nan 0.000 0.514 80 V N 2.082 121.972 119.914 -0.039 0.000 2.304 80 V HA 0.691 4.815 4.120 0.007 0.000 0.269 80 V C 1.086 177.136 176.094 -0.073 0.000 1.036 80 V CA 0.111 62.382 62.300 -0.049 0.000 0.840 80 V CB 0.796 32.581 31.823 -0.063 0.000 1.036 80 V HN 0.672 nan 8.190 nan 0.000 0.466 81 G N 5.250 114.022 108.800 -0.047 0.000 2.531 81 G HA2 0.514 4.478 3.960 0.007 0.000 0.313 81 G HA3 0.514 4.478 3.960 0.007 0.000 0.313 81 G C -1.812 173.053 174.900 -0.059 0.000 1.238 81 G CA -1.255 43.814 45.100 -0.052 0.000 0.994 81 G HN 0.511 nan 8.290 nan 0.000 0.493 82 P HA -0.085 nan 4.420 nan 0.000 0.215 82 P C 1.953 179.320 177.300 0.112 0.000 1.157 82 P CA 1.020 64.088 63.100 -0.053 0.000 0.868 82 P CB 0.161 31.812 31.700 -0.082 0.000 0.788 83 R N -1.042 119.546 120.500 0.146 0.000 2.083 83 R HA -0.147 4.197 4.340 0.007 0.000 0.237 83 R C 2.235 178.614 176.300 0.131 0.000 1.137 83 R CA 1.239 57.440 56.100 0.167 0.000 0.951 83 R CB -1.334 29.045 30.300 0.131 0.000 0.851 83 R HN 0.142 nan 8.270 nan 0.000 0.434 84 L N 0.619 121.895 121.223 0.088 0.000 2.046 84 L HA -0.100 4.244 4.340 0.007 0.000 0.208 84 L C 2.262 179.186 176.870 0.091 0.000 1.077 84 L CA 1.968 56.850 54.840 0.069 0.000 0.747 84 L CB -0.731 41.350 42.059 0.036 0.000 0.896 84 L HN 0.157 nan 8.230 nan 0.000 0.432 85 A N -0.949 121.930 122.820 0.098 0.000 1.908 85 A HA -0.230 4.094 4.320 0.007 0.000 0.218 85 A C 2.206 179.965 177.584 0.292 0.000 1.181 85 A CA 2.134 54.263 52.037 0.153 0.000 0.627 85 A CB -0.507 18.510 19.000 0.028 0.000 0.818 85 A HN 0.461 nan 8.150 nan 0.000 0.445 86 M N -0.438 119.357 119.600 0.325 0.000 2.086 86 M HA -0.117 4.367 4.480 0.007 0.000 0.261 86 M C 2.571 178.968 176.300 0.161 0.000 1.067 86 M CA 1.572 57.020 55.300 0.247 0.000 1.116 86 M CB -1.665 31.064 32.600 0.216 0.000 1.348 86 M HN 0.488 nan 8.290 nan 0.000 0.407 87 A N 0.654 123.552 122.820 0.129 0.000 1.873 87 A HA -0.143 4.181 4.320 0.007 0.000 0.218 87 A C 2.472 180.094 177.584 0.064 0.000 1.193 87 A CA 2.827 54.912 52.037 0.079 0.000 0.629 87 A CB -1.203 17.836 19.000 0.064 0.000 0.826 87 A HN 0.500 nan 8.150 nan 0.000 0.447 88 A N -0.651 122.220 122.820 0.085 0.000 1.908 88 A HA -0.093 4.231 4.320 0.007 0.000 0.218 88 A C 2.160 179.803 177.584 0.098 0.000 1.181 88 A CA 1.720 53.808 52.037 0.085 0.000 0.627 88 A CB -0.627 18.436 19.000 0.105 0.000 0.818 88 A HN 0.504 nan 8.150 nan 0.000 0.445 89 L N -1.136 120.169 121.223 0.136 0.000 2.313 89 L HA -0.047 4.297 4.340 0.007 0.000 0.214 89 L C 2.902 179.834 176.870 0.103 0.000 1.119 89 L CA 0.641 55.570 54.840 0.148 0.000 0.809 89 L CB -0.332 41.857 42.059 0.217 0.000 0.933 89 L HN 0.422 nan 8.230 nan 0.000 0.449 90 A N -0.526 122.337 122.820 0.072 0.000 1.968 90 A HA -0.075 4.249 4.320 0.007 0.000 0.217 90 A C 2.273 179.847 177.584 -0.017 0.000 1.169 90 A CA 1.309 53.366 52.037 0.033 0.000 0.638 90 A CB -0.401 18.615 19.000 0.028 0.000 0.812 90 A HN 0.176 nan 8.150 nan 0.000 0.446 91 V N -0.220 119.648 119.914 -0.076 0.000 2.379 91 V HA 0.013 4.137 4.120 0.007 0.000 0.243 91 V C 0.533 176.432 176.094 -0.325 0.000 1.035 91 V CA 0.868 63.028 62.300 -0.234 0.000 1.035 91 V CB -0.549 31.056 31.823 -0.363 0.000 0.673 91 V HN 0.586 nan 8.190 nan 0.000 0.457 92 H N 0.837 119.933 119.070 0.043 0.000 2.587 92 H HA 0.384 4.944 4.556 0.006 0.000 0.325 92 H C -0.870 174.487 175.328 0.047 0.000 1.012 92 H CA -1.345 54.727 56.048 0.038 0.000 1.213 92 H CB 0.752 30.534 29.762 0.032 0.000 1.431 92 H HN 0.285 nan 8.280 nan 0.000 0.492 93 D N 1.571 122.063 120.400 0.153 0.000 2.419 93 D HA -0.008 4.636 4.640 0.007 0.000 0.236 93 D C 1.431 177.794 176.300 0.105 0.000 1.165 93 D CA 0.144 54.212 54.000 0.113 0.000 0.882 93 D CB 1.025 41.876 40.800 0.085 0.000 1.201 93 D HN 0.629 nan 8.370 nan 0.000 0.443 94 A N 3.503 126.375 122.820 0.088 0.000 1.896 94 A HA -0.199 4.124 4.320 0.007 0.000 0.220 94 A C -0.425 177.184 177.584 0.042 0.000 1.206 94 A CA 1.784 53.858 52.037 0.061 0.000 0.647 94 A CB -1.613 17.412 19.000 0.042 0.000 0.828 94 A HN 0.492 nan 8.150 nan 0.000 0.455 95 P HA -0.144 nan 4.420 nan 0.000 0.214 95 P C 1.796 179.104 177.300 0.014 0.000 1.163 95 P CA 2.122 65.235 63.100 0.022 0.000 0.883 95 P CB -0.224 31.491 31.700 0.025 0.000 0.788 96 A N -0.867 121.969 122.820 0.027 0.000 1.933 96 A HA -0.179 4.145 4.320 0.007 0.000 0.218 96 A C 2.145 179.703 177.584 -0.044 0.000 1.175 96 A CA 1.458 53.494 52.037 -0.001 0.000 0.628 96 A CB -1.669 17.359 19.000 0.046 0.000 0.814 96 A HN 0.137 nan 8.150 nan 0.000 0.444 97 L N -0.066 121.171 121.223 0.024 0.000 2.027 97 L HA -0.098 4.246 4.340 0.007 0.000 0.206 97 L C 2.394 179.254 176.870 -0.018 0.000 1.074 97 L CA 1.835 56.686 54.840 0.018 0.000 0.745 97 L CB -0.884 41.231 42.059 0.093 0.000 0.898 97 L HN 0.367 nan 8.230 nan 0.000 0.433 98 R N -0.825 119.672 120.500 -0.006 0.000 2.112 98 R HA -0.265 4.079 4.340 0.007 0.000 0.242 98 R C 2.355 178.637 176.300 -0.029 0.000 1.137 98 R CA 2.240 58.331 56.100 -0.015 0.000 0.944 98 R CB -0.587 29.708 30.300 -0.009 0.000 0.857 98 R HN 0.555 nan 8.270 nan 0.000 0.435 99 Q N 0.452 120.230 119.800 -0.036 0.000 2.079 99 Q HA -0.132 4.212 4.340 0.007 0.000 0.200 99 Q C 2.180 178.145 176.000 -0.059 0.000 0.974 99 Q CA 1.493 57.272 55.803 -0.042 0.000 0.840 99 Q CB 0.111 28.826 28.738 -0.038 0.000 0.898 99 Q HN 0.191 nan 8.270 nan 0.000 0.430 100 V N 1.372 121.228 119.914 -0.096 0.000 2.250 100 V HA -0.349 3.775 4.120 0.007 0.000 0.250 100 V C 2.384 178.436 176.094 -0.069 0.000 1.060 100 V CA 1.976 64.205 62.300 -0.118 0.000 1.030 100 V CB -0.635 31.061 31.823 -0.212 0.000 0.643 100 V HN 0.407 nan 8.190 nan 0.000 0.445 101 L N -0.311 120.880 121.223 -0.052 0.000 2.017 101 L HA -0.169 4.175 4.340 0.007 0.000 0.208 101 L C 2.724 179.576 176.870 -0.030 0.000 1.073 101 L CA 1.634 56.454 54.840 -0.033 0.000 0.745 101 L CB -0.827 41.217 42.059 -0.025 0.000 0.894 101 L HN 0.381 nan 8.230 nan 0.000 0.432 102 A N -0.241 122.561 122.820 -0.030 0.000 1.902 102 A HA -0.216 4.108 4.320 0.007 0.000 0.217 102 A C 1.718 179.288 177.584 -0.024 0.000 1.181 102 A CA 2.009 54.032 52.037 -0.025 0.000 0.623 102 A CB -0.449 18.537 19.000 -0.023 0.000 0.818 102 A HN 0.376 nan 8.150 nan 0.000 0.443 103 D N -1.008 119.374 120.400 -0.029 0.000 2.340 103 D HA 0.259 4.903 4.640 0.007 0.000 0.220 103 D C 1.282 177.567 176.300 -0.025 0.000 1.039 103 D CA 0.928 54.913 54.000 -0.026 0.000 0.866 103 D CB -0.278 40.504 40.800 -0.030 0.000 0.913 103 D HN 0.568 nan 8.370 nan 0.000 0.523 104 G N 2.062 110.847 108.800 -0.026 0.000 2.283 104 G HA2 -0.340 3.624 3.960 0.007 0.000 0.280 104 G HA3 -0.340 3.624 3.960 0.007 0.000 0.280 104 G C 0.306 175.193 174.900 -0.023 0.000 1.029 104 G CA -0.006 45.081 45.100 -0.022 0.000 0.840 104 G HN 0.287 nan 8.290 nan 0.000 0.505 105 N N 0.283 118.963 118.700 -0.034 0.000 2.498 105 N HA 0.255 4.999 4.740 0.007 0.000 0.277 105 N C 1.578 177.073 175.510 -0.026 0.000 1.208 105 N CA 0.402 53.431 53.050 -0.035 0.000 1.029 105 N CB 0.658 39.111 38.487 -0.056 0.000 1.403 105 N HN 0.093 nan 8.380 nan 0.000 0.500 106 V N 2.912 122.820 119.914 -0.011 0.000 2.515 106 V HA -0.183 3.941 4.120 0.007 0.000 0.250 106 V C 2.246 178.348 176.094 0.013 0.000 1.058 106 V CA 1.919 64.220 62.300 0.001 0.000 1.064 106 V CB -0.779 31.046 31.823 0.002 0.000 0.675 106 V HN 0.686 nan 8.190 nan 0.000 0.461 107 A N 0.219 123.045 122.820 0.010 0.000 1.873 107 A HA -0.082 4.242 4.320 0.007 0.000 0.215 107 A C 2.465 180.074 177.584 0.042 0.000 1.186 107 A CA 1.938 53.989 52.037 0.022 0.000 0.616 107 A CB -0.799 18.210 19.000 0.016 0.000 0.823 107 A HN 0.536 nan 8.150 nan 0.000 0.442 108 A N -0.216 122.620 122.820 0.027 0.000 1.865 108 A HA -0.131 4.193 4.320 0.007 0.000 0.217 108 A C 2.213 179.893 177.584 0.160 0.000 1.191 108 A CA 1.645 53.712 52.037 0.050 0.000 0.623 108 A CB -0.747 18.182 19.000 -0.119 0.000 0.826 108 A HN 0.476 nan 8.150 nan 0.000 0.444 109 L N -0.725 120.543 121.223 0.075 0.000 2.079 109 L HA -0.170 4.174 4.340 0.007 0.000 0.210 109 L C 2.618 179.552 176.870 0.106 0.000 1.081 109 L CA 1.835 56.738 54.840 0.106 0.000 0.752 109 L CB -0.554 41.531 42.059 0.044 0.000 0.896 109 L HN 0.382 nan 8.230 nan 0.000 0.433 110 T N -1.209 113.388 114.554 0.073 0.000 3.035 110 T HA -0.110 4.243 4.350 0.007 0.000 0.268 110 T C 1.784 176.517 174.700 0.056 0.000 1.109 110 T CA 0.572 62.704 62.100 0.053 0.000 1.119 110 T CB -0.161 68.728 68.868 0.036 0.000 0.900 110 T HN 0.275 nan 8.240 nan 0.000 0.503 111 R N 0.737 121.287 120.500 0.083 0.000 2.293 111 R HA 0.026 4.370 4.340 0.007 0.000 0.219 111 R C 0.259 176.571 176.300 0.020 0.000 1.091 111 R CA 0.261 56.397 56.100 0.060 0.000 1.004 111 R CB -0.225 30.130 30.300 0.092 0.000 0.865 111 R HN 0.225 nan 8.270 nan 0.000 0.469 112 V N 3.253 123.187 119.914 0.034 0.000 2.432 112 V HA 0.137 4.261 4.120 0.007 0.000 0.271 112 V C -2.075 174.028 176.094 0.015 0.000 1.046 112 V CA -2.041 60.263 62.300 0.008 0.000 0.945 112 V CB 1.128 32.971 31.823 0.033 0.000 0.992 112 V HN -0.018 nan 8.190 nan 0.000 0.471 113 P HA 0.191 nan 4.420 nan 0.000 0.261 113 P C 0.957 178.269 177.300 0.020 0.000 1.183 113 P CA 1.292 64.400 63.100 0.014 0.000 0.761 113 P CB 0.480 32.187 31.700 0.012 0.000 0.785 114 G N 2.770 111.582 108.800 0.020 0.000 2.176 114 G HA2 -0.213 3.751 3.960 0.007 0.000 0.232 114 G HA3 -0.213 3.751 3.960 0.007 0.000 0.232 114 G C 0.051 174.963 174.900 0.020 0.000 0.986 114 G CA -0.388 44.724 45.100 0.020 0.000 0.643 114 G HN 0.512 nan 8.290 nan 0.000 0.522 115 I N 2.347 122.930 120.570 0.023 0.000 2.371 115 I HA 0.514 4.688 4.170 0.007 0.000 0.282 115 I C 1.218 177.348 176.117 0.022 0.000 1.031 115 I CA -0.350 60.964 61.300 0.024 0.000 1.180 115 I CB 0.964 38.984 38.000 0.034 0.000 1.336 115 I HN 0.149 nan 8.210 nan 0.000 0.467 116 G N 3.234 112.044 108.800 0.016 0.000 2.588 116 G HA2 0.373 4.337 3.960 0.007 0.000 0.281 116 G HA3 0.373 4.337 3.960 0.007 0.000 0.281 116 G C 0.959 175.867 174.900 0.013 0.000 1.236 116 G CA 0.216 45.324 45.100 0.014 0.000 0.969 116 G HN 0.597 nan 8.290 nan 0.000 0.504 117 K N -0.471 119.935 120.400 0.011 0.000 2.057 117 K HA -0.040 4.284 4.320 0.007 0.000 0.207 117 K C 2.386 178.989 176.600 0.006 0.000 1.049 117 K CA 1.728 58.020 56.287 0.009 0.000 0.931 117 K CB -0.581 31.924 32.500 0.008 0.000 0.714 117 K HN 0.548 nan 8.250 nan 0.000 0.440 118 R N -0.676 119.827 120.500 0.005 0.000 2.115 118 R HA -0.012 4.332 4.340 0.007 0.000 0.226 118 R C 2.802 179.103 176.300 0.001 0.000 1.100 118 R CA 1.000 57.101 56.100 0.002 0.000 0.980 118 R CB -0.409 29.891 30.300 0.001 0.000 0.875 118 R HN 0.529 nan 8.270 nan 0.000 0.445 119 G N 1.062 109.863 108.800 0.003 0.000 2.421 119 G HA2 -0.267 3.697 3.960 0.007 0.000 0.216 119 G HA3 -0.267 3.697 3.960 0.007 0.000 0.216 119 G C 1.585 176.487 174.900 0.003 0.000 1.171 119 G CA 0.808 45.909 45.100 0.002 0.000 0.775 119 G HN 0.384 nan 8.290 nan 0.000 0.543 120 A N 0.987 123.812 122.820 0.008 0.000 1.883 120 A HA -0.096 4.228 4.320 0.007 0.000 0.217 120 A C 2.176 179.760 177.584 0.001 0.000 1.186 120 A CA 2.109 54.152 52.037 0.009 0.000 0.624 120 A CB -0.470 18.538 19.000 0.014 0.000 0.822 120 A HN 0.474 nan 8.150 nan 0.000 0.444 121 E N -0.985 119.214 120.200 -0.000 0.000 2.047 121 E HA -0.172 4.182 4.350 0.007 0.000 0.191 121 E C 2.358 178.954 176.600 -0.007 0.000 0.987 121 E CA 0.929 57.327 56.400 -0.004 0.000 0.799 121 E CB -0.197 29.501 29.700 -0.003 0.000 0.752 121 E HN 0.510 nan 8.360 nan 0.000 0.449 122 R N 0.412 120.908 120.500 -0.008 0.000 2.103 122 R HA -0.187 4.157 4.340 0.007 0.000 0.242 122 R C 2.326 178.617 176.300 -0.015 0.000 1.142 122 R CA 1.600 57.693 56.100 -0.011 0.000 0.960 122 R CB -0.142 30.151 30.300 -0.012 0.000 0.858 122 R HN 0.216 nan 8.270 nan 0.000 0.439 123 M N -0.505 119.088 119.600 -0.013 0.000 2.066 123 M HA -0.203 4.281 4.480 0.007 0.000 0.259 123 M C 2.325 178.615 176.300 -0.017 0.000 1.074 123 M CA 1.694 56.985 55.300 -0.016 0.000 1.114 123 M CB -0.372 32.223 32.600 -0.009 0.000 1.306 123 M HN 0.002 nan 8.290 nan 0.000 0.411 124 V N 0.869 120.775 119.914 -0.013 0.000 2.278 124 V HA -0.305 3.819 4.120 0.007 0.000 0.251 124 V C 2.386 178.470 176.094 -0.017 0.000 1.062 124 V CA 2.079 64.370 62.300 -0.015 0.000 1.038 124 V CB -0.917 30.898 31.823 -0.013 0.000 0.646 124 V HN 0.445 nan 8.190 nan 0.000 0.447 125 L N 0.444 121.658 121.223 -0.015 0.000 1.989 125 L HA -0.195 4.149 4.340 0.007 0.000 0.211 125 L C 2.430 179.289 176.870 -0.019 0.000 1.071 125 L CA 2.071 56.902 54.840 -0.015 0.000 0.749 125 L CB -0.866 41.184 42.059 -0.014 0.000 0.890 125 L HN 0.425 nan 8.230 nan 0.000 0.431 126 E N -0.873 119.314 120.200 -0.021 0.000 2.208 126 E HA -0.118 4.236 4.350 0.007 0.000 0.193 126 E C 1.928 178.511 176.600 -0.029 0.000 0.988 126 E CA 1.161 57.546 56.400 -0.026 0.000 0.828 126 E CB -0.016 29.666 29.700 -0.030 0.000 0.763 126 E HN 0.539 nan 8.360 nan 0.000 0.478 127 L N -0.486 120.721 121.223 -0.028 0.000 2.781 127 L HA 0.211 4.555 4.340 0.007 0.000 0.245 127 L C 2.256 179.111 176.870 -0.026 0.000 1.118 127 L CA -0.214 54.608 54.840 -0.030 0.000 0.918 127 L CB 0.081 42.121 42.059 -0.032 0.000 1.246 127 L HN -0.044 nan 8.230 nan 0.000 0.526 128 R N 1.533 122.020 120.500 -0.022 0.000 2.113 128 R HA -0.246 4.098 4.340 0.007 0.000 0.244 128 R C 1.796 178.085 176.300 -0.019 0.000 1.142 128 R CA 2.572 58.660 56.100 -0.020 0.000 0.953 128 R CB -0.281 30.008 30.300 -0.018 0.000 0.860 128 R HN 0.507 nan 8.270 nan 0.000 0.438 129 D N -0.212 120.177 120.400 -0.019 0.000 2.348 129 D HA -0.008 4.636 4.640 0.007 0.000 0.211 129 D C 1.654 177.942 176.300 -0.020 0.000 0.998 129 D CA 0.473 54.463 54.000 -0.018 0.000 0.873 129 D CB -0.061 40.729 40.800 -0.016 0.000 0.925 129 D HN 0.331 nan 8.370 nan 0.000 0.524 130 K N -0.023 120.363 120.400 -0.024 0.000 2.365 130 K HA 0.135 4.459 4.320 0.007 0.000 0.197 130 K C 1.194 177.777 176.600 -0.028 0.000 1.042 130 K CA 0.283 56.553 56.287 -0.028 0.000 0.987 130 K CB 0.568 33.047 32.500 -0.035 0.000 0.779 130 K HN 0.513 nan 8.250 nan 0.000 0.484 131 V N -1.440 118.459 119.914 -0.025 0.000 2.953 131 V HA 0.755 4.879 4.120 0.007 0.000 0.304 131 V C 0.374 176.457 176.094 -0.018 0.000 1.073 131 V CA -0.185 62.101 62.300 -0.023 0.000 1.064 131 V CB 1.096 32.906 31.823 -0.021 0.000 1.047 131 V HN 0.341 nan 8.190 nan 0.000 0.478 147 V N 0.096 120.011 119.914 0.001 0.000 0.508 147 V HA -0.451 3.673 4.120 0.007 0.000 0.092 147 V C 2.048 178.139 176.094 -0.006 0.000 2.282 147 V CA 3.087 65.386 62.300 -0.001 0.000 3.591 147 V CB -1.619 30.205 31.823 0.001 0.000 0.878 147 V HN 0.812 nan 8.190 nan 0.000 0.919 148 R N 0.016 120.513 120.500 -0.005 0.000 2.090 148 R HA 0.011 4.355 4.340 0.007 0.000 0.219 148 R C 2.367 178.661 176.300 -0.010 0.000 1.100 148 R CA 1.727 57.821 56.100 -0.010 0.000 0.991 148 R CB -0.102 30.193 30.300 -0.008 0.000 0.893 148 R HN 0.644 nan 8.270 nan 0.000 0.443 149 S N 0.471 116.168 115.700 -0.006 0.000 2.371 149 S HA 0.047 4.521 4.470 0.007 0.000 0.224 149 S C -1.054 173.544 174.600 -0.003 0.000 1.029 149 S CA 0.571 58.768 58.200 -0.004 0.000 0.978 149 S CB -0.575 62.624 63.200 -0.003 0.000 0.833 149 S HN 0.245 nan 8.310 nan 0.000 0.466 150 P HA -0.044 nan 4.420 nan 0.000 0.215 150 P C 1.636 178.935 177.300 -0.001 0.000 1.153 150 P CA 0.850 63.950 63.100 -0.000 0.000 0.853 150 P CB -0.198 31.502 31.700 0.001 0.000 0.788 151 V N -0.239 119.671 119.914 -0.007 0.000 2.255 151 V HA -0.221 3.903 4.120 0.007 0.000 0.247 151 V C 2.527 178.613 176.094 -0.014 0.000 1.051 151 V CA 1.863 64.156 62.300 -0.013 0.000 1.018 151 V CB -1.325 30.484 31.823 -0.024 0.000 0.641 151 V HN -0.052 nan 8.190 nan 0.000 0.445 152 V N -0.312 119.594 119.914 -0.014 0.000 2.324 152 V HA -0.312 3.812 4.120 0.007 0.000 0.250 152 V C 2.553 178.653 176.094 0.010 0.000 1.060 152 V CA 2.340 64.634 62.300 -0.010 0.000 1.042 152 V CB -0.664 31.154 31.823 -0.008 0.000 0.650 152 V HN 0.537 nan 8.190 nan 0.000 0.450 153 E N 0.098 120.304 120.200 0.009 0.000 2.077 153 E HA -0.130 4.224 4.350 0.007 0.000 0.193 153 E C 2.230 178.846 176.600 0.027 0.000 0.989 153 E CA 1.431 57.840 56.400 0.015 0.000 0.800 153 E CB -0.570 29.134 29.700 0.007 0.000 0.746 153 E HN 0.557 nan 8.360 nan 0.000 0.452 154 A N 0.190 123.024 122.820 0.024 0.000 1.933 154 A HA -0.155 4.168 4.320 0.007 0.000 0.218 154 A C 2.237 179.865 177.584 0.072 0.000 1.175 154 A CA 1.238 53.297 52.037 0.036 0.000 0.628 154 A CB -0.662 18.353 19.000 0.025 0.000 0.814 154 A HN 0.280 nan 8.150 nan 0.000 0.444 155 L N -0.851 120.416 121.223 0.074 0.000 2.027 155 L HA -0.148 4.196 4.340 0.007 0.000 0.206 155 L C 2.554 179.573 176.870 0.249 0.000 1.074 155 L CA 1.057 55.991 54.840 0.156 0.000 0.745 155 L CB -0.539 41.525 42.059 0.009 0.000 0.898 155 L HN 0.243 nan 8.230 nan 0.000 0.433 156 V N 0.195 120.192 119.914 0.138 0.000 2.343 156 V HA -0.234 3.890 4.120 0.007 0.000 0.247 156 V C 2.579 178.716 176.094 0.071 0.000 1.051 156 V CA 2.072 64.437 62.300 0.107 0.000 1.036 156 V CB -1.100 30.758 31.823 0.057 0.000 0.654 156 V HN 0.592 nan 8.190 nan 0.000 0.451 157 G N -0.574 108.261 108.800 0.057 0.000 2.432 157 G HA2 -0.201 3.763 3.960 0.007 0.000 0.219 157 G HA3 -0.201 3.763 3.960 0.007 0.000 0.219 157 G C 1.495 176.411 174.900 0.027 0.000 1.135 157 G CA 0.654 45.771 45.100 0.029 0.000 0.767 157 G HN 0.503 nan 8.290 nan 0.000 0.550 158 L N 0.037 121.301 121.223 0.069 0.000 2.551 158 L HA 0.222 4.566 4.340 0.007 0.000 0.228 158 L C 2.180 179.005 176.870 -0.075 0.000 1.153 158 L CA 0.717 55.582 54.840 0.042 0.000 0.851 158 L CB 0.146 42.298 42.059 0.156 0.000 0.959 158 L HN 0.437 nan 8.230 nan 0.000 0.451 159 G N -1.517 107.245 108.800 -0.063 0.000 2.336 159 G HA2 -0.223 3.741 3.960 0.007 0.000 0.194 159 G HA3 -0.223 3.741 3.960 0.007 0.000 0.194 159 G C 0.184 174.981 174.900 -0.173 0.000 0.999 159 G CA -0.693 44.313 45.100 -0.157 0.000 0.669 159 G HN 0.065 nan 8.290 nan 0.000 0.482 160 F N 2.121 122.066 119.950 -0.009 0.000 2.545 160 F HA 0.551 5.083 4.527 0.008 0.000 0.348 160 F C 1.188 176.982 175.800 -0.009 0.000 1.163 160 F CA 0.449 58.444 58.000 -0.009 0.000 1.331 160 F CB 0.764 39.759 39.000 -0.008 0.000 1.138 160 F HN 0.320 nan 8.300 nan 0.000 0.602 161 A N 2.053 124.989 122.820 0.194 0.000 2.354 161 A HA 0.575 4.899 4.320 0.007 0.000 0.269 161 A C 1.096 178.732 177.584 0.088 0.000 1.109 161 A CA -0.085 52.013 52.037 0.100 0.000 0.800 161 A CB 0.323 19.365 19.000 0.069 0.000 1.045 161 A HN 1.021 nan 8.150 nan 0.000 0.489 162 A N 2.341 125.193 122.820 0.053 0.000 1.881 162 A HA -0.282 4.042 4.320 0.007 0.000 0.219 162 A C 2.096 179.695 177.584 0.025 0.000 1.215 162 A CA 2.741 54.798 52.037 0.034 0.000 0.648 162 A CB -0.834 18.177 19.000 0.020 0.000 0.832 162 A HN 1.023 nan 8.150 nan 0.000 0.455 163 K N -0.994 119.421 120.400 0.024 0.000 2.001 163 K HA -0.304 4.020 4.320 0.007 0.000 0.223 163 K C 2.171 178.778 176.600 0.012 0.000 1.055 163 K CA 2.408 58.705 56.287 0.016 0.000 0.965 163 K CB -0.364 32.147 32.500 0.018 0.000 0.730 163 K HN 0.458 nan 8.250 nan 0.000 0.449 164 Q N -0.360 119.456 119.800 0.028 0.000 2.167 164 Q HA 0.018 4.362 4.340 0.007 0.000 0.202 164 Q C 1.956 177.934 176.000 -0.038 0.000 0.970 164 Q CA 1.631 57.441 55.803 0.012 0.000 0.855 164 Q CB -0.263 28.512 28.738 0.062 0.000 0.911 164 Q HN 0.505 nan 8.270 nan 0.000 0.438 165 A N 0.797 123.606 122.820 -0.018 0.000 1.898 165 A HA -0.220 4.104 4.320 0.007 0.000 0.216 165 A C 1.875 179.421 177.584 -0.063 0.000 1.181 165 A CA 1.507 53.505 52.037 -0.065 0.000 0.620 165 A CB -0.378 18.623 19.000 0.002 0.000 0.819 165 A HN 0.382 nan 8.150 nan 0.000 0.442 166 E N -0.129 120.052 120.200 -0.032 0.000 2.106 166 E HA -0.180 4.174 4.350 0.007 0.000 0.192 166 E C 1.976 178.553 176.600 -0.038 0.000 0.984 166 E CA 1.257 57.639 56.400 -0.030 0.000 0.806 166 E CB -0.169 29.522 29.700 -0.015 0.000 0.750 166 E HN 0.743 nan 8.360 nan 0.000 0.458 167 E N 0.963 121.139 120.200 -0.039 0.000 2.047 167 E HA -0.157 4.197 4.350 0.007 0.000 0.191 167 E C 2.222 178.787 176.600 -0.058 0.000 0.987 167 E CA 0.880 57.256 56.400 -0.040 0.000 0.799 167 E CB -0.173 29.509 29.700 -0.031 0.000 0.752 167 E HN 0.199 nan 8.360 nan 0.000 0.449 168 A N 1.309 124.079 122.820 -0.084 0.000 1.908 168 A HA -0.203 4.121 4.320 0.007 0.000 0.218 168 A C 2.410 179.938 177.584 -0.092 0.000 1.181 168 A CA 2.112 54.086 52.037 -0.106 0.000 0.627 168 A CB -0.976 17.920 19.000 -0.172 0.000 0.818 168 A HN 0.202 nan 8.150 nan 0.000 0.445 169 T N 0.080 114.583 114.554 -0.085 0.000 2.777 169 T HA -0.104 4.250 4.350 0.007 0.000 0.266 169 T C 1.487 176.152 174.700 -0.058 0.000 1.040 169 T CA 1.395 63.454 62.100 -0.070 0.000 1.141 169 T CB -0.376 68.458 68.868 -0.057 0.000 0.868 169 T HN 0.467 nan 8.240 nan 0.000 0.444 170 D N 1.086 121.457 120.400 -0.049 0.000 2.117 170 D HA -0.054 4.590 4.640 0.007 0.000 0.198 170 D C 2.340 178.608 176.300 -0.053 0.000 0.982 170 D CA 1.180 55.155 54.000 -0.042 0.000 0.828 170 D CB -0.594 40.189 40.800 -0.029 0.000 0.967 170 D HN 0.316 nan 8.370 nan 0.000 0.464 171 T N 0.780 115.301 114.554 -0.055 0.000 2.708 171 T HA -0.097 4.256 4.350 0.007 0.000 0.266 171 T C 2.283 176.937 174.700 -0.077 0.000 1.037 171 T CA 0.751 62.815 62.100 -0.059 0.000 1.146 171 T CB -0.364 68.472 68.868 -0.054 0.000 0.865 171 T HN -0.031 nan 8.240 nan 0.000 0.435 172 V N 1.568 121.435 119.914 -0.078 0.000 2.295 172 V HA -0.105 4.019 4.120 0.007 0.000 0.246 172 V C 2.499 178.527 176.094 -0.110 0.000 1.049 172 V CA 1.479 63.727 62.300 -0.085 0.000 1.024 172 V CB -0.642 31.135 31.823 -0.076 0.000 0.648 172 V HN 0.453 nan 8.190 nan 0.000 0.447 173 L N -0.142 121.018 121.223 -0.105 0.000 2.141 173 L HA -0.125 4.219 4.340 0.007 0.000 0.209 173 L C 2.714 179.434 176.870 -0.249 0.000 1.094 173 L CA 1.364 56.125 54.840 -0.131 0.000 0.763 173 L CB -0.869 41.147 42.059 -0.072 0.000 0.908 173 L HN 0.377 nan 8.230 nan 0.000 0.437 174 A N 0.396 123.097 122.820 -0.198 0.000 1.877 174 A HA -0.155 4.169 4.320 0.007 0.000 0.216 174 A C 2.542 179.893 177.584 -0.388 0.000 1.186 174 A CA 1.783 53.680 52.037 -0.234 0.000 0.620 174 A CB -0.637 18.311 19.000 -0.087 0.000 0.822 174 A HN 0.383 nan 8.150 nan 0.000 0.443 175 A N -0.909 121.767 122.820 -0.240 0.000 1.969 175 A HA -0.021 4.303 4.320 0.007 0.000 0.218 175 A C 1.109 178.560 177.584 -0.222 0.000 1.169 175 A CA 1.487 53.418 52.037 -0.176 0.000 0.635 175 A CB -0.281 18.658 19.000 -0.101 0.000 0.810 175 A HN 0.503 nan 8.150 nan 0.000 0.445 176 N N -1.174 117.360 118.700 -0.277 0.000 2.531 176 N HA 0.356 5.100 4.740 0.007 0.000 0.268 176 N C -0.187 175.187 175.510 -0.227 0.000 1.023 176 N CA -0.423 52.514 53.050 -0.188 0.000 0.896 176 N CB 0.610 39.042 38.487 -0.091 0.000 1.233 176 N HN 0.271 nan 8.380 nan 0.000 0.512 177 H N 1.183 120.249 119.070 -0.008 0.000 2.482 177 H HA 0.089 4.649 4.556 0.007 0.000 0.286 177 H C 1.415 176.739 175.328 -0.006 0.000 1.017 177 H CA 1.714 57.758 56.048 -0.007 0.000 1.322 177 H CB 0.406 30.164 29.762 -0.006 0.000 1.426 177 H HN 0.737 nan 8.280 nan 0.000 0.546 178 D N 1.401 121.856 120.400 0.091 0.000 2.350 178 D HA 0.169 4.813 4.640 0.007 0.000 0.216 178 D C 1.343 177.656 176.300 0.022 0.000 0.968 178 D CA 0.485 54.515 54.000 0.049 0.000 0.894 178 D CB -0.534 40.287 40.800 0.036 0.000 0.909 178 D HN 0.612 nan 8.370 nan 0.000 0.520 179 A N 0.837 123.659 122.820 0.004 0.000 2.584 179 A HA 0.459 4.783 4.320 0.007 0.000 0.239 179 A C 1.294 178.876 177.584 -0.003 0.000 1.043 179 A CA 0.818 52.849 52.037 -0.011 0.000 0.756 179 A CB -0.349 18.631 19.000 -0.033 0.000 0.963 179 A HN 0.692 nan 8.150 nan 0.000 0.511 180 T N -0.100 114.452 114.554 -0.004 0.000 2.862 180 T HA 0.400 4.753 4.350 0.007 0.000 0.276 180 T C 1.280 175.977 174.700 -0.006 0.000 0.974 180 T CA 0.254 62.353 62.100 -0.001 0.000 0.966 180 T CB 0.837 69.705 68.868 0.001 0.000 1.072 180 T HN 0.478 nan 8.240 nan 0.000 0.538 181 T N 1.285 115.838 114.554 -0.003 0.000 2.746 181 T HA -0.120 4.234 4.350 0.007 0.000 0.267 181 T C 2.324 177.020 174.700 -0.007 0.000 1.039 181 T CA 1.998 64.095 62.100 -0.005 0.000 1.142 181 T CB -0.708 68.160 68.868 -0.001 0.000 0.866 181 T HN 0.851 nan 8.240 nan 0.000 0.444 182 S N 1.956 117.654 115.700 -0.003 0.000 2.357 182 S HA -0.127 4.347 4.470 0.007 0.000 0.221 182 S C 2.409 177.004 174.600 -0.009 0.000 1.031 182 S CA 1.393 59.591 58.200 -0.003 0.000 0.982 182 S CB -0.860 62.341 63.200 0.002 0.000 0.853 182 S HN 0.626 nan 8.310 nan 0.000 0.458 183 S N 3.522 119.216 115.700 -0.010 0.000 2.359 183 S HA -0.078 4.396 4.470 0.007 0.000 0.224 183 S C 2.178 176.764 174.600 -0.024 0.000 1.035 183 S CA 1.211 59.403 58.200 -0.015 0.000 1.018 183 S CB -1.295 61.898 63.200 -0.013 0.000 0.876 183 S HN 0.845 nan 8.310 nan 0.000 0.448 184 A N 2.091 124.894 122.820 -0.027 0.000 1.892 184 A HA -0.051 4.273 4.320 0.007 0.000 0.218 184 A C 2.314 179.871 177.584 -0.044 0.000 1.188 184 A CA 1.903 53.917 52.037 -0.038 0.000 0.631 184 A CB -1.094 17.884 19.000 -0.036 0.000 0.822 184 A HN 0.604 nan 8.150 nan 0.000 0.447 185 L N -0.147 121.055 121.223 -0.035 0.000 2.083 185 L HA -0.127 4.217 4.340 0.007 0.000 0.209 185 L C 2.427 179.274 176.870 -0.039 0.000 1.083 185 L CA 1.973 56.790 54.840 -0.038 0.000 0.752 185 L CB -0.582 41.466 42.059 -0.019 0.000 0.899 185 L HN 0.376 nan 8.230 nan 0.000 0.433 186 R N -1.257 119.227 120.500 -0.027 0.000 2.090 186 R HA -0.030 4.314 4.340 0.007 0.000 0.228 186 R C 2.223 178.504 176.300 -0.032 0.000 1.110 186 R CA 1.275 57.362 56.100 -0.021 0.000 0.973 186 R CB -0.464 29.829 30.300 -0.012 0.000 0.869 186 R HN 0.367 nan 8.270 nan 0.000 0.440 187 S N 1.198 116.875 115.700 -0.039 0.000 2.355 187 S HA -0.121 4.353 4.470 0.007 0.000 0.222 187 S C 2.173 176.734 174.600 -0.065 0.000 1.031 187 S CA 1.224 59.396 58.200 -0.046 0.000 0.993 187 S CB -0.238 62.933 63.200 -0.048 0.000 0.859 187 S HN 0.458 nan 8.310 nan 0.000 0.453 188 A N 1.786 124.557 122.820 -0.082 0.000 1.865 188 A HA -0.083 4.241 4.320 0.007 0.000 0.217 188 A C 2.160 179.650 177.584 -0.157 0.000 1.191 188 A CA 1.416 53.380 52.037 -0.123 0.000 0.623 188 A CB -1.032 17.886 19.000 -0.137 0.000 0.826 188 A HN 0.428 nan 8.150 nan 0.000 0.444 189 L N -0.492 120.649 121.223 -0.136 0.000 2.021 189 L HA -0.261 4.083 4.340 0.007 0.000 0.215 189 L C 2.985 179.818 176.870 -0.062 0.000 1.074 189 L CA 1.825 56.597 54.840 -0.112 0.000 0.760 189 L CB -0.503 41.538 42.059 -0.031 0.000 0.889 189 L HN 0.560 nan 8.230 nan 0.000 0.433 190 S N -0.080 115.594 115.700 -0.044 0.000 2.365 190 S HA -0.203 4.271 4.470 0.007 0.000 0.225 190 S C 1.984 176.565 174.600 -0.031 0.000 1.039 190 S CA 1.435 59.619 58.200 -0.025 0.000 1.033 190 S CB -0.261 62.925 63.200 -0.024 0.000 0.887 190 S HN 0.311 nan 8.310 nan 0.000 0.447 191 L N 0.747 121.938 121.223 -0.053 0.000 2.017 191 L HA -0.099 4.245 4.340 0.007 0.000 0.208 191 L C 2.469 179.308 176.870 -0.052 0.000 1.073 191 L CA 1.329 56.138 54.840 -0.052 0.000 0.745 191 L CB -0.611 41.407 42.059 -0.069 0.000 0.894 191 L HN 0.349 nan 8.230 nan 0.000 0.432 192 L N -0.342 120.822 121.223 -0.098 0.000 2.265 192 L HA -0.113 4.231 4.340 0.007 0.000 0.215 192 L C 2.440 179.336 176.870 0.044 0.000 1.117 192 L CA 0.933 55.721 54.840 -0.086 0.000 0.782 192 L CB -0.870 40.977 42.059 -0.354 0.000 0.914 192 L HN 0.311 nan 8.230 nan 0.000 0.441 193 G N -1.055 107.767 108.800 0.037 0.000 2.598 193 G HA2 -0.125 3.839 3.960 0.007 0.000 0.215 193 G HA3 -0.125 3.839 3.960 0.007 0.000 0.215 193 G C 1.067 175.991 174.900 0.040 0.000 1.131 193 G CA 0.140 45.277 45.100 0.061 0.000 0.785 193 G HN 0.393 nan 8.290 nan 0.000 0.539 194 K N -1.598 118.815 120.400 0.022 0.000 3.529 194 K HA -0.253 4.071 4.320 0.007 0.000 0.313 194 K C 1.033 177.639 176.600 0.011 0.000 1.316 194 K CA 0.572 56.868 56.287 0.016 0.000 0.988 194 K CB -2.254 30.262 32.500 0.026 0.000 1.252 194 K HN 1.604 nan 8.250 nan 0.000 0.438 195 A N 0.000 122.827 122.820 0.012 0.000 2.254 195 A HA 0.000 4.324 4.320 0.007 0.000 0.244 195 A CA 0.000 52.042 52.037 0.008 0.000 0.836 195 A CB 0.000 19.001 19.000 0.001 0.000 0.831 195 A HN 0.000 nan 8.150 nan 0.000 0.486